data_r4pdzsf
# 
_audit.revision_id     1_0 
_audit.creation_date   2014-10-15 
_audit.update_record   "Initial release" 
# 
_cell.entry_id      4pdz 
_cell.length_a      34.9880 
_cell.length_b      57.1190 
_cell.length_c      47.9980 
_cell.angle_alpha   90.0000 
_cell.angle_beta    110.9710 
_cell.angle_gamma   90.0000 
# 
_diffrn.id                  1 
_diffrn.crystal_id          1 
_diffrn.ambient_temp        ? 
_diffrn.crystal_treatment   ? 
_diffrn.details             ? 
# 
_diffrn_radiation_wavelength.id           1 
_diffrn_radiation_wavelength.wavelength   0.97920 
# 
_diffrn_reflns.diffrn_id         1 
_diffrn_reflns.pdbx_d_res_high   1.730 
_diffrn_reflns.pdbx_d_res_low    44.819 
_diffrn_reflns.limit_h_max       18 
_diffrn_reflns.limit_h_min       -20 
_diffrn_reflns.limit_k_max       32 
_diffrn_reflns.limit_k_min       0 
_diffrn_reflns.limit_l_max       27 
_diffrn_reflns.limit_l_min       0 
_diffrn_reflns.number            18513 
_diffrn_reflns.pdbx_number_obs   17113 
# 
_entry.id   4pdz 
# 
_exptl_crystal.id   1 
# 
_reflns_scale.group_code   1 
# 
_symmetry.entry_id               4pdz 
_symmetry.space_group_name_H-M   "P 1 21 1" 
_symmetry.Int_Tables_number      4 
# 
loop_
_symmetry_equiv.id 
_symmetry_equiv.pos_as_xyz 
1 "X,  Y,  Z"       
2 "-X,  Y+1/2,  -Z" 
# 
loop_
_refln.crystal_id 
_refln.wavelength_id 
_refln.scale_group_code 
_refln.index_h 
_refln.index_k 
_refln.index_l 
_refln.status 
_refln.F_meas_au 
_refln.F_meas_sigma_au 
_refln.intensity_meas 
_refln.intensity_sigma 
_refln.pdbx_I_plus 
_refln.pdbx_I_plus_sigma 
_refln.pdbx_I_minus 
_refln.pdbx_I_minus_sigma 
_refln.pdbx_F_plus 
_refln.pdbx_F_plus_sigma 
_refln.pdbx_F_minus 
_refln.pdbx_F_minus_sigma 
_refln.pdbx_anom_difference 
_refln.pdbx_anom_difference_sigma 
1 1 1 -20 0  6  o 7.0622  4.8859 -16.9434  56.165  -16.9434  56.165  0.0000    0.0000  7.0622  4.8859 7.0622  4.8859 -0.000000      0.000000 
1 1 1 -20 0  7  o 10.552  4.4362 53.143    38.193  67.729    60.899  43.687    49.034  11.347  6.6637 9.7564  5.8580 -0.000000      0.000000 
1 1 1 -20 0  8  o 6.9572  3.3881 -15.7319  36.069  -7.5945   56.830  -21.2209  46.675  7.5082  5.1212 6.4061  4.4373 -0.000000      0.000000 
1 1 1 -20 0  9  o 7.0176  3.3782 -17.2175  36.399  -61.2378  56.012  14.960    47.889  5.9997  4.2896 8.0356  5.2200 -0.000000      0.000000 
1 1 1 -20 0  10 o 9.4903  4.2168 35.839    39.386  37.916    62.135  34.444    50.923  9.7100  6.1657 9.2706  5.7542 -0.000000      0.000000 
1 1 1 -20 0  11 o 7.1834  3.4853 -17.0086  36.956  11.750    58.090  -36.5612  47.898  8.3366  5.5288 6.0302  4.2454 -0.000000      0.000000 
1 1 1 -20 0  12 o 8.9561  3.9970 28.571    37.508  5.9602    59.256  43.686    48.449  8.1146  5.4450 9.7975  5.8529 -0.000000      0.000000 
1 1 1 -20 0  13 o 7.9316  3.7320 9.1099    37.596  12.321    57.101  6.6529    49.951  8.2180  5.4606 7.6453  5.0886 -0.000000      0.000000 
1 1 1 -20 1  7  o 7.7047  2.5764 -20.4791  25.119  -12.8348  34.596  -29.0027  36.531  7.9375  3.7057 7.4719  3.5804 0.4655523      5.152824 
1 1 1 -20 1  8  o 9.2671  2.9181 7.1592    26.202  -1.6192   37.289  15.721    36.827  8.7910  4.0107 9.7433  4.2398 -0.9522820     5.836290 
1 1 1 -20 1  9  o 8.9359  2.8526 0.8101    26.094  11.116    36.053  -10.5268  37.814  9.4363  4.1483 8.4355  3.9167 1.000755       5.705159 
1 1 1 -20 1  10 o 12.277  3.3819 47.685    28.839  58.380    40.669  36.869    40.900  13.133  4.8753 11.420  4.6884 1.713454       6.763856 
1 1 1 -20 1  11 o 11.866  3.2794 43.621    26.907  46.122    38.021  41.112    38.085  12.073  4.6601 11.659  4.6154 0.4144316      6.558872 
1 1 1 -20 1  12 o 9.4050  2.9593 8.9000    26.677  3.4477    36.476  15.170    39.115  8.9732  4.0429 9.8368  4.3226 -0.8635397     5.918633 
1 1 1 -20 1  13 o 8.6170  2.7961 -3.7845   26.288  5.6933    36.930  -13.5196  37.428  9.0667  4.0781 8.1673  3.8264 0.8993864      5.592129 
1 1 1 -20 2  7  o 7.7380  2.6004 -22.6143  26.043  -23.8122  35.843  -21.2745  37.906  7.5812  3.6091 7.8948  3.7447 -0.3135228     5.200774 
1 1 1 -20 2  8  o 7.0158  2.4004 -42.2090  25.251  -17.1710  34.167  -72.3439  37.484  7.7193  3.6291 6.3122  3.1429 1.407124       4.800822 
1 1 1 -20 2  9  o 8.9063  2.8510 -0.6192   26.400  13.188    36.908  -15.0841  37.777  9.6023  4.2098 8.2103  3.8458 1.392026       5.701932 
1 1 1 -20 2  10 o 9.4138  2.9524 7.8720    26.890  20.975    36.656  -7.3953   39.567  10.099  4.3098 8.7287  4.0364 1.370147       5.904874 
1 1 1 -20 2  11 o 10.732  2.9227 12.929    27.260  70.528    37.113  -54.5465  40.170  14.384  4.7011 7.0803  3.4741 7.303682       5.845468 
1 1 1 -20 2  12 o 8.1646  2.6930 -19.3842  26.096  -43.8435  35.273  10.189    38.786  6.8285  3.3301 9.5007  4.2330 -2.672272      5.385904 
1 1 1 -20 2  13 o 10.261  3.0969 23.910    27.339  35.553    36.585  9.1882    41.139  10.994  4.4647 9.5278  4.2931 1.466466       6.193843 
1 1 1 -20 3  7  o 7.6251  2.5697 -26.0753  26.191  -10.7220  35.993  -43.3542  38.184  8.1265  3.7892 7.1237  3.4721 1.002801       5.139363 
1 1 1 -20 3  8  o 8.3813  2.7302 -20.2787  26.498  -56.8615  36.067  22.623    39.058  6.5252  3.2192 10.237  4.4105 -3.712228      5.460382 
1 1 1 -20 3  9  o 9.9229  3.0464 18.053    26.764  21.233    35.964  14.106    40.069  10.023  4.2729 9.8229  4.3432 0.1998949      6.092764 
1 1 1 -20 3  10 o 9.1035  2.9157 2.8422    27.185  3.1524    36.968  2.4769    40.117  8.9956  4.0599 9.2115  4.1861 -0.2158604     5.831472 
1 1 1 -20 3  11 o 8.1205  2.6893 -17.8679  26.204  -35.1824  35.655  2.4670    38.640  7.1640  3.4594 9.0771  4.1185 -1.913139      5.378625 
1 1 1 -20 3  12 o 7.3186  2.4801 -50.6094  25.345  -98.5581  34.140  8.2685    37.831  5.3536  2.7091 9.2836  4.1551 -3.929970      4.960301 
1 1 1 -20 4  8  o 11.923  3.3443 45.564    28.948  63.161    41.510  28.905    40.390  13.220  4.9219 10.626  4.5290 2.594808       6.688600 
1 1 1 -20 4  9  o 7.1885  2.4597 -36.7876  25.706  -43.6314  35.210  -28.9763  37.616  6.8059  3.3209 7.5711  3.6294 -0.7652621     4.919410 
1 1 1 -20 4  10 o 11.650  3.3478 42.481    29.100  42.083    40.068  42.924    42.332  11.606  4.6866 11.695  4.7818 -0.8808136E-01 6.695501 
1 1 1 -20 4  11 o 9.3447  2.9873 5.5623    28.231  -2.6747   37.700  16.078    42.597  8.6883  3.9896 10.001  4.4473 -1.312740      5.974520 
1 1 1 -20 4  12 o 9.8624  3.0509 18.464    27.286  18.076    38.501  18.856    38.675  9.8340  4.3058 9.8908  4.3235 -0.5680752E-01 6.101814 
1 1 1 -19 0  1  o 9.4469  4.1571 33.013    40.426  -2.2479   61.245  60.238    53.816  7.8996  5.3681 10.994  6.3489 -0.000000      0.000000 
1 1 1 -19 0  2  o 7.8326  3.7141 -13.0275  37.486  37.679    60.283  -44.9950  47.865  9.8129  6.1646 5.8523  4.1444 -0.000000      0.000000 
1 1 1 -19 0  3  o 8.3149  3.8918 6.6755    39.943  2.2727    62.869  9.6556    51.723  8.4466  5.6491 8.1832  5.3546 -0.000000      0.000000 
1 1 1 -19 0  4  f 6.1506  4.3367 -45.6162  50.565  0.0000    0.0000  -45.6162  50.565  6.1506  4.3367 6.1506  4.3367 -0.000000      0.000000 
1 1 1 -19 0  5  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -19 0  6  o 6.4364  4.5371 -50.9605  55.243  -50.9605  55.243  0.0000    0.0000  6.4364  4.5371 6.4364  4.5371 -0.000000      0.000000 
1 1 1 -19 0  7  o 10.140  4.3877 34.800    40.491  36.609    57.300  32.996    57.225  10.254  6.2428 10.026  6.1672 -0.000000      0.000000 
1 1 1 -19 0  8  o 6.0955  3.0339 -45.0581  34.063  -41.7241  51.290  -47.6892  45.563  6.4192  4.4924 5.7719  4.0788 -0.000000      0.000000 
1 1 1 -19 0  9  o 5.9256  2.9735 -80.4607  34.326  -1.5501   48.716  -158.2690 48.375  7.7226  5.1021 4.1286  3.0556 -0.000000      0.000000 
1 1 1 -19 0  10 o 5.0103  2.5894 -98.1765  31.064  -31.9961  46.502  -151.5089 41.744  6.3327  4.3966 3.6878  2.7366 -0.000000      0.000000 
1 1 1 -19 0  11 o 7.3866  3.5541 -18.1959  37.305  -9.6430   58.127  -24.1858  48.644  8.0033  5.3770 6.7700  4.6492 -0.000000      0.000000 
1 1 1 -19 0  12 o 8.6196  3.9578 3.0854    40.422  -28.7925  58.563  32.091    55.862  7.3349  5.0533 9.9042  6.0926 -0.000000      0.000000 
1 1 1 -19 0  13 o 8.0532  5.2840 3.9448    50.879  3.9448    50.879  0.0000    0.0000  8.0532  5.2840 8.0532  5.2840 -0.000000      0.000000 
1 1 1 -19 0  14 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -19 0  15 o 6.9669  4.7383 -13.8065  47.924  0.0000    0.0000  -13.8065  47.924  6.9669  4.7383 6.9669  4.7383 -0.000000      0.000000 
1 1 1 -19 0  16 o 7.8876  3.7340 -0.7817   39.008  5.9295    55.916  -7.1442   54.444  8.1965  5.4320 7.5787  5.1248 -0.000000      0.000000 
1 1 1 -19 0  17 o 6.1039  3.0547 -45.9792  35.497  -22.1886  53.127  -65.1649  47.709  6.8646  4.7499 5.3433  3.8422 -0.000000      0.000000 
1 1 1 -19 0  18 o 8.5637  3.8461 25.329    34.687  35.875    47.305  13.064    51.015  9.1488  5.6178 7.9785  5.2546 -0.000000      0.000000 
1 1 1 -19 1  1  o 7.2340  2.4704 -37.9565  26.060  -21.8929  35.430  -56.8904  38.466  7.6529  3.6272 6.8151  3.3549 0.8378234      4.940860 
1 1 1 -19 1  2  o 12.947  3.4725 53.297    29.486  47.064    40.275  60.497    43.286  12.392  4.7926 13.502  5.0262 -1.109342      6.944919 
1 1 1 -19 1  3  o 8.8720  2.9487 -24.1147  30.386  -2.8074   49.976  -36.6111  38.272  10.113  4.6252 7.6308  3.6587 2.482473       5.897392 
1 1 1 -19 1  4  o 9.0153  3.0320 -36.2891  35.343  -44.7107  47.688  -26.0264  52.643  8.4657  4.0657 9.5649  4.4992 -1.099201      6.064061 
1 1 1 -19 1  5  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -19 1  6  o 8.2099  2.8408 -77.8409  37.253  -59.7234  52.778  -95.8294  52.590  8.6703  4.1921 7.7494  3.8350 0.9208593      5.681597 
1 1 1 -19 1  7  f 12.346  3.6054 25.113    33.063  55.396    56.762  9.5635    40.675  14.294  5.6421 10.398  4.4902 3.895591       7.210798 
1 1 1 -19 1  8  o 8.0662  2.6742 -26.9107  25.908  -30.5086  35.879  -22.9905  37.451  7.8009  3.6831 8.3315  3.8782 -0.5306048     5.348441 
1 1 1 -19 1  9  o 8.7583  2.8236 -12.9774  26.067  -14.7435  36.333  -11.1040  37.420  8.5988  3.9367 8.9178  4.0489 -0.3189907     5.647207 
1 1 1 -19 1  10 o 7.3583  2.4908 -42.5085  25.141  -24.4088  35.457  -60.8090  35.653  8.0194  3.7465 6.6972  3.2834 1.322226       4.981679 
1 1 1 -19 1  11 o 6.8105  2.3496 -60.4241  25.235  -33.6704  35.301  -88.3832  36.087  7.5881  3.6034 6.0329  3.0162 1.555223       4.699203 
1 1 1 -19 1  12 o 9.3171  3.0752 -45.3540  30.109  23.367    55.951  -73.3673  35.723  12.300  5.2888 6.3343  3.1393 5.965505       6.150349 
1 1 1 -19 1  13 o 10.496  3.3870 -15.8892  37.244  -40.9201  48.281  20.893    58.527  8.7766  4.1810 12.216  5.3298 -3.439349      6.774026 
1 1 1 -19 1  14 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -19 1  15 o 9.8454  4.5147 -7.8213   48.054  -7.8213   48.054  0.0000    0.0000  9.8454  4.5147 ?       ?      ?              ?        
1 1 1 -19 1  16 o 7.4278  2.5036 -35.6087  25.029  -11.1268  35.466  -59.8988  35.327  8.3561  3.8490 6.4996  3.2026 1.856449       5.007191 
1 1 1 -19 1  17 o 10.663  3.1783 25.529    27.690  19.358    39.075  31.755    39.244  10.238  4.4111 11.089  4.5771 -0.8509607     6.356687 
1 1 1 -19 1  18 o 9.2443  2.8910 6.8678    25.661  27.808    37.459  -11.6482  35.224  10.463  4.4060 8.0254  3.7442 2.437809       5.782058 
1 1 1 -19 2  1  f 9.1853  2.9343 4.0840    27.391  -2.7663   37.827  11.635    39.716  8.7350  4.0056 9.6357  4.2890 -0.9007416     5.868566 
1 1 1 -19 2  2  o 9.9600  3.0789 13.839    27.795  17.917    38.552  9.4244    40.110  10.160  4.3796 9.7596  4.3288 0.4009180      6.157870 
1 1 1 -19 2  3  o 8.9344  2.8933 -9.3853   27.920  -20.5987  38.817  2.6343    40.188  8.3075  3.8935 9.5614  4.2808 -1.253928      5.786617 
1 1 1 -19 2  4  o 7.7727  2.6817 -69.9115  33.686  -31.7257  43.133  -129.6209 53.936  8.4248  3.9957 7.1205  3.5780 1.304295       5.363496 
1 1 1 -19 2  5  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -19 2  6  o 12.002  5.2486 -95.6215  37.349  -180.9371 49.406  18.157    57.055  ?       ?      12.002  5.2486 ?              ?        
1 1 1 -19 2  7  o 8.9710  2.9904 -35.5303  30.466  -3.7518   53.178  -51.0567  37.171  10.763  4.8625 7.1786  3.4821 3.584872       5.980718 
1 1 1 -19 2  8  o 8.2270  2.6972 -28.7382  26.352  0.0524    36.639  -59.5913  37.928  9.4301  4.1622 7.0239  3.4315 2.406271       5.394352 
1 1 1 -19 2  9  o 9.4974  2.8889 -9.3215   26.121  -47.5750  36.336  31.591    37.577  7.2091  3.4838 11.786  4.6094 -4.576640      5.777892 
1 1 1 -19 2  10 o 8.2054  2.6882 -21.0112  25.219  -10.1856  34.267  -33.8043  37.250  8.5700  3.8845 7.8409  3.7171 0.7291131      5.376483 
1 1 1 -19 2  11 o 10.736  3.1505 13.332    28.037  37.803    38.810  -13.3818  40.549  12.344  4.7225 9.1280  4.1714 3.216267       6.301020 
1 1 1 -19 2  12 o 9.3475  3.0907 -30.9363  31.415  4.4529    55.358  -47.7466  38.154  11.287  5.0409 7.4079  3.5775 3.879163       6.181357 
1 1 1 -19 2  13 o 14.981  5.5622 68.809    52.942  68.809    52.942  0.0000    0.0000  14.981  5.5622 ?       ?      ?              ?        
1 1 1 -19 2  14 o 10.763  4.9858 -12.5056  60.758  -12.5056  60.758  0.0000    0.0000  10.763  4.9858 ?       ?      ?              ?        
1 1 1 -19 2  15 o 8.4500  2.9114 -53.5724  34.958  -48.9443  42.262  -63.6000  62.209  7.7119  3.7342 9.1881  4.4678 -1.476117      5.822828 
1 1 1 -19 2  16 o 7.2497  2.4789 -43.0793  25.804  -56.1403  34.760  -27.0458  38.513  6.5267  3.2084 7.9727  3.7796 -1.445970      4.957738 
1 1 1 -19 2  17 o 12.423  3.4299 49.119    29.413  51.453    40.116  46.406    43.253  12.618  4.8075 12.227  4.8932 0.3904524      6.859708 
1 1 1 -19 2  18 o 10.023  3.0805 20.663    27.407  21.071    37.629  20.201    39.996  9.9887  4.3161 10.057  4.3964 -0.6824398E-01 6.160921 
1 1 1 -19 3  1  o 8.4570  2.7707 -9.0260   26.959  4.6934    36.698  -25.1103  39.735  8.9918  4.0528 7.9221  3.7792 1.069631       5.541481 
1 1 1 -19 3  2  o 10.916  3.2393 28.527    28.582  33.589    38.733  22.476    42.349  11.210  4.5778 10.622  4.5843 0.5881271      6.478564 
1 1 1 -19 3  3  o 7.6026  2.5801 -36.3648  26.768  -42.2151  35.905  -29.0439  40.165  7.1190  3.4458 8.0862  3.8411 -0.9671698     5.160147 
1 1 1 -19 3  4  o 7.4497  3.6746 -76.9765  46.905  -76.9765  46.905  0.0000    0.0000  7.4497  3.6746 ?       ?      ?              ?        
1 1 1 -19 3  5  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -19 3  6  o 9.4076  4.4327 -31.2749  51.491  -31.2749  51.491  0.0000    0.0000  9.4076  4.4327 ?       ?      ?              ?        
1 1 1 -19 3  7  o 8.7806  2.9458 -39.2094  31.677  -14.7743  51.639  -53.9511  40.109  10.118  4.6546 7.4434  3.6121 2.674369       5.891675 
1 1 1 -19 3  8  o 7.5869  2.6190 -71.5475  27.961  -17.0349  46.699  -102.0122 34.911  9.5910  4.4174 5.5828  2.8147 4.008181       5.237954 
1 1 1 -19 3  9  o 9.8797  3.1281 -22.7549  30.265  32.952    50.529  -53.9219  37.795  12.583  5.1936 7.1769  3.4882 5.405555       6.256290 
1 1 1 -19 3  10 f 7.9097  2.6389 -37.2925  26.311  -61.8348  35.941  -8.9518   38.622  6.6882  3.2826 9.1312  4.1328 -2.443034      5.277830 
1 1 1 -19 3  11 o 7.9815  2.7493 -66.5566  29.516  -18.1708  51.492  -90.2337  36.020  9.9936  4.6155 5.9693  2.9887 4.024313       5.498683 
1 1 1 -19 3  12 o 10.392  3.2024 -41.4723  31.530  61.932    54.690  -92.9513  38.588  14.559  5.5974 6.2243  3.1130 8.334847       6.404822 
1 1 1 -19 3  13 o 11.423  3.4694 -27.6139  41.244  -128.7732 58.413  72.954    58.243  7.6305  3.8184 15.216  5.7938 -7.585248      6.938871 
1 1 1 -19 3  14 o 10.623  4.7478 5.3983    49.204  5.3983    49.204  0.0000    0.0000  10.623  4.7478 ?       ?      ?              ?        
1 1 1 -19 3  15 f 11.736  3.6578 22.278    38.834  18.860    49.080  28.000    63.506  11.152  4.8727 12.320  5.4566 -1.168348      7.315630 
1 1 1 -19 3  16 o 8.7934  2.9172 -18.9531  30.902  -32.8035  48.336  -9.3789   40.188  8.7123  4.1595 8.8745  4.0912 -0.1622305     5.834354 
1 1 1 -19 3  17 o 11.855  3.1942 37.224    27.729  72.447    39.390  2.6215    39.042  14.510  4.8478 9.2006  4.1605 5.309670       6.388329 
1 1 1 -19 4  2  o 8.8055  2.8686 -6.1629   27.862  -3.9602   38.213  -8.6630   40.712  8.8049  4.0333 8.8060  4.0800 -0.1049042E-02 5.737107 
1 1 1 -19 4  3  o 7.2416  2.4882 -45.8604  26.939  -42.6949  35.841  -49.9704  40.841  7.0684  3.4265 7.4149  3.6089 -0.3465075     4.976439 
1 1 1 -19 4  4  f 7.9743  3.8783 -55.9326  46.937  -55.9326  46.937  0.0000    0.0000  7.9743  3.8783 ?       ?      ?              ?        
1 1 1 -19 4  5  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -19 4  6  o 8.1507  3.9774 -67.7600  50.533  -67.7600  50.533  0.0000    0.0000  8.1507  3.9774 ?       ?      ?              ?        
1 1 1 -19 4  7  o 8.8786  4.0762 -14.1499  39.331  0.0000    0.0000  -14.1499  39.331  ?       ?      8.8786  4.0762 ?              ?        
1 1 1 -19 4  8  o 11.338  4.6598 24.767    40.458  0.0000    0.0000  24.767    40.458  ?       ?      11.338  4.6598 ?              ?        
1 1 1 -19 4  9  o 8.8619  2.9963 -44.8012  31.229  -9.7044   57.264  -59.6574  37.257  10.812  4.9472 6.9114  3.3817 3.900960       5.992554 
1 1 1 -19 4  10 o 7.5497  2.6417 -72.0442  29.956  -59.0234  54.401  -77.7102  35.887  8.8617  4.2777 6.2377  3.1008 2.623976       5.283363 
1 1 1 -19 4  11 o 9.8039  3.1903 -17.5652  32.460  6.8550    55.062  -30.5725  40.186  11.333  5.0468 8.2749  3.9042 3.057957       6.380689 
1 1 1 -19 4  12 o 10.115  3.2602 -33.9190  37.477  32.400    54.429  -93.7048  51.678  12.560  5.3012 7.6695  3.7965 4.890176       6.520443 
1 1 1 -19 4  13 o 10.402  3.3929 -20.4645  40.405  17.051    56.989  -58.3815  57.293  11.774  5.1942 9.0303  4.3665 2.744117       6.785736 
1 1 1 -19 4  14 o 6.4999  3.1863 -54.0396  33.545  -54.0396  33.545  0.0000    0.0000  6.4999  3.1863 ?       ?      ?              ?        
1 1 1 -19 4  15 o 10.439  3.2788 -3.0065   36.716  40.023    46.094  -77.7005  60.731  12.226  4.9934 8.6524  4.2508 3.573469       6.557654 
1 1 1 -19 4  16 o 9.3178  2.9695 -25.8480  27.967  45.399    47.569  -63.4842  34.573  12.373  5.0652 6.2627  3.1011 6.110219       5.939095 
1 1 1 -19 4  17 o 7.3561  2.4960 -32.3978  25.514  -18.9042  35.480  -46.8488  36.717  7.7949  3.6749 6.9173  3.3788 0.8776855      4.992066 
1 1 1 -19 5  2  o 7.8523  2.6365 -42.0367  28.071  -91.3809  39.222  9.7793    40.193  6.0986  3.0626 9.6061  4.2924 -3.507517      5.272950 
1 1 1 -19 5  3  o 7.2411  2.4923 -47.2245  27.409  -48.5706  37.204  -45.6268  40.533  7.0074  3.4180 7.4748  3.6282 -0.4674544     4.984613 
1 1 1 -19 5  4  o 8.9963  3.0641 -51.7909  38.019  -83.4062  49.992  -8.4240   58.551  7.5455  3.7350 10.447  4.8583 -2.901489      6.128102 
1 1 1 -19 5  5  o 9.3978  4.4571 -31.7024  53.667  -31.7024  53.667  0.0000    0.0000  9.3978  4.4571 ?       ?      ?              ?        
1 1 1 -19 5  6  o 8.0432  3.9182 -62.2752  48.450  -62.2752  48.450  0.0000    0.0000  8.0432  3.9182 ?       ?      ?              ?        
1 1 1 -19 5  7  f 8.7952  2.9335 -27.2826  30.965  -39.4844  52.285  -20.6910  38.429  9.1593  4.3599 8.4310  3.9258 0.7283878      5.866966 
1 1 1 -19 5  8  o 10.998  3.3048 -13.9212  31.840  66.036    53.988  -56.5633  39.426  14.749  5.5873 7.2465  3.5311 7.502841       6.609552 
1 1 1 -19 5  9  o 10.312  3.2882 -16.3728  32.235  35.468    57.040  -40.6969  39.072  12.886  5.4323 7.7377  3.7065 5.148664       6.576303 
1 1 1 -19 5  10 o 10.183  3.2383 -19.3296  31.479  37.868    55.258  -46.8101  38.302  12.939  5.3933 7.4262  3.5859 5.512866       6.476581 
1 1 1 -19 5  11 o 8.5259  2.8848 -43.7907  30.491  -14.0586  52.364  -59.0431  37.505  10.126  4.6689 6.9259  3.3897 3.200067       5.769587 
1 1 1 -19 5  12 o 10.293  3.3347 -8.6809   37.002  -14.3964  53.653  -3.4966   51.098  10.168  4.7015 10.418  4.7304 -0.2494612     6.669415 
1 1 1 -19 5  13 o 9.3645  3.1371 -35.3637  37.556  -13.9688  54.102  -55.2617  52.175  10.138  4.6995 8.5907  4.1571 1.547709       6.274252 
1 1 1 -19 5  14 o 7.0224  3.3886 -39.6765  34.061  -39.6765  34.061  0.0000    0.0000  7.0224  3.3886 ?       ?      ?              ?        
1 1 1 -19 5  15 o 11.404  3.3772 13.103    35.385  69.289    49.218  -47.0129  50.910  14.279  5.3509 8.5285  4.1220 5.750927       6.754443 
1 1 1 -19 5  16 o 13.458  3.6876 58.375    32.869  84.655    54.154  43.046    41.359  14.939  5.6099 11.978  4.7879 2.960317       7.375267 
1 1 1 -19 5  17 o 9.0320  2.9007 2.6824    27.196  4.6096    37.610  0.5703    39.373  9.0673  4.0934 8.9967  4.1111 0.7062531E-01  5.801437 
1 1 1 -19 6  2  o 11.200  3.4782 19.434    34.161  76.224    59.473  -8.5290   41.733  13.651  5.6346 8.7486  4.0795 4.902669       6.956415 
1 1 1 -19 6  3  o 9.6130  2.9547 -4.5903   28.402  45.262    40.478  -52.9326  39.861  12.093  4.7674 7.1329  3.4917 4.960144       5.909367 
1 1 1 -19 6  4  o 9.8659  4.5662 -88.4323  36.071  -171.5593 51.238  -6.7526   50.790  ?       ?      9.8659  4.5662 ?              ?        
1 1 1 -19 6  5  o 6.1548  3.1216 -144.3007 47.004  -144.3007 47.004  0.0000    0.0000  6.1548  3.1216 ?       ?      ?              ?        
1 1 1 -19 6  6  o 8.9761  4.2633 -33.2992  49.452  -33.2992  49.452  0.0000    0.0000  8.9761  4.2633 ?       ?      ?              ?        
1 1 1 -19 6  7  o 7.3236  2.5609 -82.6316  32.954  -85.3882  46.648  -79.8851  46.561  7.2639  3.5977 7.3834  3.6454 -0.1195669     5.121817 
1 1 1 -19 6  8  o 9.8605  3.1709 -11.8010  30.731  20.835    53.062  -28.2723  37.696  11.724  5.0954 7.9974  3.7757 3.726118       6.341858 
1 1 1 -19 6  9  o 9.7085  3.1760 -25.5163  32.132  20.837    56.638  -47.5160  39.019  11.960  5.2299 7.4570  3.6052 4.502878       6.352100 
1 1 1 -19 6  10 o 11.190  3.3461 -18.5433  32.581  76.345    56.506  -65.7999  39.877  15.373  5.7387 7.0072  3.4429 8.365880       6.692282 
1 1 1 -19 6  11 o 11.826  3.6076 23.812    37.000  20.739    55.053  26.344    49.967  11.817  5.1620 11.836  5.0410 -0.1928711E-01 7.215130 
1 1 1 -19 6  12 f 8.4897  2.8998 -51.9023  35.459  -52.8365  51.431  -51.0560  48.953  8.5851  4.1478 8.3943  4.0535 0.1907921      5.799567 
1 1 1 -19 6  13 o 8.9356  2.7953 -36.9898  30.546  34.277    37.597  -175.3878 52.393  11.590  4.5865 6.2810  3.1965 5.309138       5.590534 
1 1 1 -19 6  14 o 8.8488  2.9946 -32.1112  29.817  -43.2052  34.609  -0.1677   58.727  6.9323  3.3620 10.765  4.9566 -3.832897      5.989234 
1 1 1 -19 6  15 o 13.222  3.7656 50.213    38.629  11.960    52.978  93.640    56.447  10.746  4.8540 15.698  5.7584 -4.952051      7.531292 
1 1 1 -19 6  16 o 11.885  3.6489 39.622    38.382  39.375    53.153  39.891    55.483  11.845  5.1239 11.925  5.1965 -0.8036709E-01 7.297806 
1 1 1 -19 7  3  o 7.2911  2.4937 -39.2642  26.584  -54.4578  37.472  -23.8693  37.720  6.7693  3.3283 7.8128  3.7144 -1.043554      4.987469 
1 1 1 -19 7  4  o 8.0356  2.7885 -70.5779  37.119  -34.2487  51.323  -110.4229 53.749  8.8235  4.2323 7.2477  3.6320 1.575866       5.577062 
1 1 1 -19 7  5  o ?       ?      -187.3947 44.205  -187.3947 44.205  0.0000    0.0000  ?       ?      ?       ?      ?              ?        
1 1 1 -19 7  6  o 10.326  4.7325 -2.3137   52.697  -2.3137   52.697  0.0000    0.0000  10.326  4.7325 ?       ?      ?              ?        
1 1 1 -19 7  7  o 7.6212  3.7039 -160.7158 29.364  -52.9049  42.600  -258.3092 40.531  7.6212  3.7039 ?       ?      ?              ?        
1 1 1 -19 7  8  o 9.3496  3.0952 -35.4255  36.152  10.125    50.646  -82.7440  51.620  10.891  4.8459 7.8079  3.8519 3.083333       6.190311 
1 1 1 -19 7  9  o 12.406  5.3343 32.211    56.912  32.211    56.912  0.0000    0.0000  12.406  5.3343 ?       ?      ?              ?        
1 1 1 -19 7  10 o 12.591  5.4328 33.807    59.449  33.807    59.449  0.0000    0.0000  12.591  5.4328 ?       ?      ?              ?        
1 1 1 -19 7  11 o 11.295  3.5609 9.9354    39.336  -10.9093  54.649  32.346    56.664  10.244  4.7394 12.347  5.3159 -2.103436      7.121837 
1 1 1 -19 7  12 o 9.0889  3.0344 -51.5154  35.530  17.081    53.063  -107.2635 47.837  11.300  4.9973 6.8773  3.4435 4.423217       6.068787 
1 1 1 -19 7  13 o 7.8242  2.6343 -36.9534  28.350  -6.7080   33.881  -107.5789 51.773  8.4239  3.8354 7.2244  3.6121 1.199552       5.268535 
1 1 1 -19 7  14 o 9.1505  2.9954 -9.1635   30.599  3.3647    37.363  -34.6802  53.323  9.2464  4.1346 9.0547  4.3354 0.1917028      5.990864 
1 1 1 -19 7  15 o 10.083  3.2902 -2.0182   37.384  -23.7594  52.987  19.529    52.750  9.2377  4.3950 10.927  4.8976 -1.689734      6.580425 
1 1 1 -19 7  16 o 9.4834  3.1655 -10.8665  37.456  -14.2933  53.201  -7.4982   52.744  9.3801  4.4455 9.5867  4.5076 -0.2065420     6.330939 
1 1 1 -19 8  4  o 9.6122  3.1980 -11.2737  37.594  -3.2462   54.578  -18.5211  51.858  9.9726  4.6553 9.2519  4.3860 0.7206631      6.396007 
1 1 1 -19 8  5  o 7.4716  3.7085 -84.1690  50.569  -84.1690  50.569  0.0000    0.0000  7.4716  3.7085 ?       ?      ?              ?        
1 1 1 -19 8  6  o 9.1910  4.1699 -1.6724   39.597  -1.6724   39.597  0.0000    0.0000  9.1910  4.1699 ?       ?      ?              ?        
1 1 1 -19 8  7  o 10.039  3.2373 -24.8028  36.356  42.041    54.404  -78.7421  48.871  12.544  5.2976 7.5333  3.7223 5.011081       6.474604 
1 1 1 -19 8  8  o 8.8905  2.9905 -32.4414  34.718  -39.1861  50.381  -26.3424  47.909  8.7853  4.2085 8.9957  4.2499 -0.2103539     5.981038 
1 1 1 -19 8  9  o 9.6354  3.1947 -23.2150  37.103  0.1698    54.333  -43.6497  50.790  10.571  4.8299 8.7003  4.1829 1.870316       6.389385 
1 1 1 -19 8  10 o 9.4640  3.1619 -27.9357  37.884  -47.9924  55.850  -10.8433  51.558  9.0160  4.3476 9.9121  4.5921 -0.8961077     6.323710 
1 1 1 -19 8  11 o 8.7676  2.9596 -41.1706  35.791  -90.8675  57.691  -10.0746  45.635  8.1092  4.0137 9.4260  4.3505 -1.316848      5.919143 
1 1 1 -19 8  12 o 8.3389  2.7926 -42.4057  29.062  -77.0685  37.425  10.248    46.126  6.3092  3.1413 10.369  4.6182 -4.059361      5.585263 
1 1 1 -19 8  13 o 8.3567  2.7276 -12.9771  25.739  1.9256    36.135  -28.3261  36.673  9.0442  4.0536 7.6692  3.6508 1.375086       5.455257 
1 1 1 -19 8  14 o 7.9742  2.6818 -28.7116  27.873  -44.3261  38.245  -11.0233  40.706  7.2214  3.5096 8.7269  4.0559 -1.505498      5.363546 
1 1 1 -19 8  15 o 8.6824  2.9177 -19.4248  31.546  -19.5279  39.398  -19.2407  52.660  8.1375  3.8474 9.2273  4.3875 -1.089771      5.835445 
1 1 1 -19 9  4  o 8.9240  2.9871 -33.5561  31.500  35.206    53.878  -69.2658  38.827  11.363  5.0296 6.4853  3.2241 4.877354       5.974260 
1 1 1 -19 9  5  o 12.193  3.7920 43.468    42.561  32.241    57.919  56.646    62.752  11.571  5.1628 12.814  5.5553 -1.243261      7.583982 
1 1 1 -19 9  6  o 6.7133  3.2987 -55.0061  36.623  -55.0061  36.623  0.0000    0.0000  6.7133  3.2987 ?       ?      ?              ?        
1 1 1 -19 9  7  o 8.1202  2.8059 -61.4085  34.158  -21.4980  53.640  -88.6326  44.302  9.4619  4.4783 6.7785  3.3817 2.683499       5.611739 
1 1 1 -19 9  8  o 8.7627  2.9359 -47.2178  34.011  14.901    49.783  -101.5892 46.575  10.751  4.7924 6.7744  3.3928 3.976443       5.871840 
1 1 1 -19 9  9  o 10.083  3.2342 -17.9373  35.698  43.927    53.192  -68.6351  48.153  12.502  5.2568 7.6641  3.7692 4.838092       6.468428 
1 1 1 -19 9  10 o 11.430  3.5683 18.788    38.303  49.180    57.858  -4.9240   51.106  12.893  5.4551 9.9664  4.6013 2.927046       7.136541 
1 1 1 -19 9  11 o 10.411  3.0530 -0.6642   31.496  59.795    40.869  -89.0893  49.426  13.520  4.9089 7.3015  3.6312 6.218963       6.105947 
1 1 1 -19 9  12 o 7.9492  2.6776 -42.5406  28.120  -79.0347  37.436  4.7059    42.596  6.2162  3.1024 9.6821  4.3650 -3.465881      5.355189 
1 1 1 -19 9  13 f 7.7596  2.5946 -26.5393  25.730  -3.6596   36.931  -48.1220  35.869  8.7049  3.9792 6.8143  3.3308 1.890573       5.189247 
1 1 1 -19 9  14 o 8.4947  2.7562 -11.3977  25.833  17.789    38.609  -35.0568  34.761  9.9288  4.3305 7.0607  3.4110 2.868134       5.512498 
1 1 1 -19 10 6  o 5.8951  2.9541 -80.1321  35.546  -80.1321  35.546  0.0000    0.0000  5.8951  2.9541 ?       ?      ?              ?        
1 1 1 -19 10 7  o 7.5332  2.6091 -50.9031  29.887  -56.6659  37.803  -41.2974  48.806  6.7663  3.3300 8.3001  4.0175 -1.533776      5.218101 
1 1 1 -19 10 8  o 8.3046  2.8038 -28.2709  30.880  -23.7748  40.863  -34.2577  47.153  8.1968  3.8880 8.4123  4.0408 -0.2155466     5.607510 
1 1 1 -19 10 9  o 10.234  3.3464 1.3309    38.265  -6.2007   59.366  6.6839    50.049  10.259  4.8105 10.209  4.6532 0.5071163E-01  6.692770 
1 1 1 -19 10 10 o 9.7072  3.0999 5.0577    30.882  18.319    38.733  -18.0828  51.165  10.114  4.3746 9.3001  4.3932 0.8140402      6.199798 
1 1 1 -19 10 11 o 9.6003  3.0524 -16.3670  30.460  -59.0321  39.295  47.864    48.213  6.8858  3.3900 12.315  5.0771 -5.428857      6.104812 
1 1 1 -19 10 12 o 8.0155  2.6726 -20.9036  26.439  -4.5844   39.370  -34.3084  35.682  8.8163  4.0589 7.2147  3.4780 1.601604       5.345222 
1 1 1 -19 10 13 o 6.8570  2.3504 -37.1653  23.930  -51.4014  36.661  -26.5974  31.587  6.7335  3.3069 6.9804  3.3408 -0.2469072     4.700718 
1 1 1 -19 11 8  o 7.9343  2.7048 -32.1560  29.516  -36.7283  37.856  -25.0666  47.138  7.3111  3.5386 8.5575  4.0917 -1.246419      5.409586 
1 1 1 -19 11 9  o 9.7988  3.1353 -2.4634   31.898  -35.4600  41.710  44.018    49.505  7.7560  3.7444 11.842  5.0300 -4.085685      6.270641 
1 1 1 -19 11 10 o 8.3437  2.8087 -22.1318  29.588  -28.9093  37.714  -11.2825  47.717  7.5800  3.6337 9.1075  4.2839 -1.527555      5.617468 
1 1 1 -19 11 11 o 8.2656  2.7361 -21.1232  28.081  11.915    39.466  -55.0016  39.965  9.5550  4.2626 6.9761  3.4314 2.578808       5.472151 
1 1 1 -18 0  1  f 6.3688  3.1839 -75.4107  37.674  -1.4100   55.172  -140.0629 51.569  8.1634  5.4053 4.5741  3.3662 -0.000000      0.000000 
1 1 1 -18 0  2  o 5.9533  2.9904 -61.3468  36.344  -86.1752  56.539  -43.8628  47.446  5.8223  4.1861 6.0843  4.2715 -0.000000      0.000000 
1 1 1 -18 0  3  o 11.215  4.5799 45.797    40.728  27.119    61.494  60.391    54.359  10.129  6.3029 12.302  6.6464 -0.000000      0.000000 
1 1 1 -18 0  4  o 9.8076  4.1586 27.428    36.628  -0.4449   58.224  45.683    47.120  8.6089  5.6500 11.006  6.1035 -0.000000      0.000000 
1 1 1 -18 0  5  o 6.5837  3.2160 -31.6238  33.463  -28.5101  51.428  -33.9099  44.067  6.9998  4.8001 6.1676  4.2815 -0.000000      0.000000 
1 1 1 -18 0  6  o 6.1561  3.0618 -51.7271  35.080  -67.4028  50.238  -36.8098  49.007  5.7850  4.1234 6.5273  4.5273 -0.000000      0.000000 
1 1 1 -18 0  7  o 8.6996  3.8846 2.8361    36.677  35.767    50.698  -33.3231  53.125  10.396  6.0918 7.0031  4.8217 -0.000000      0.000000 
1 1 1 -18 0  8  o 8.8492  4.0004 7.0710    37.717  -5.4351   50.952  22.230    56.098  7.9387  5.2359 9.7597  6.0497 -0.000000      0.000000 
1 1 1 -18 0  9  o 9.0372  3.9712 3.3093    36.031  -29.6428  47.823  46.573    54.797  6.6841  4.5952 11.390  6.4781 -0.000000      0.000000 
1 1 1 -18 0  10 f 10.084  4.3351 28.099    39.132  34.682    52.916  20.153    58.134  10.418  6.1674 9.7492  6.0940 -0.000000      0.000000 
1 1 1 -18 0  11 o 9.6758  4.1468 11.740    38.732  56.242    55.676  -29.9950  53.918  12.173  6.6764 7.1782  4.9204 -0.000000      0.000000 
1 1 1 -18 0  12 o 11.010  4.3442 33.587    38.709  76.019    54.202  -10.5839  55.301  14.006  6.8535 8.0135  5.3401 -0.000000      0.000000 
1 1 1 -18 0  13 o 6.7395  3.2482 -22.2162  32.311  -12.0795  42.643  -35.8812  49.511  6.8975  4.6255 6.5816  4.5615 -0.000000      0.000000 
1 1 1 -18 0  14 o 6.7283  3.2849 -32.3796  35.452  -29.2815  48.849  -35.8272  51.530  6.7260  4.6291 6.7305  4.6621 -0.000000      0.000000 
1 1 1 -18 0  15 o 10.801  4.3221 29.018    37.317  -8.0839   48.998  80.263    57.584  7.5432  5.0267 14.058  7.0324 -0.000000      0.000000 
1 1 1 -18 0  16 o 13.487  4.9745 75.760    42.439  89.948    60.119  61.667    59.917  14.735  7.2167 12.240  6.8484 -0.000000      0.000000 
1 1 1 -18 0  17 o 9.2045  4.0145 19.588    36.428  46.625    50.618  -9.4616   52.466  10.800  6.1922 7.6086  5.1108 -0.000000      0.000000 
1 1 1 -18 0  18 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -18 0  19 o 11.797  4.3792 54.069    40.107  -5.2463   59.589  103.196   54.230  7.9654  5.3789 15.629  6.9120 -0.000000      0.000000 
1 1 1 -18 0  20 o 6.3622  3.1453 -30.2600  35.239  -29.0459  48.345  -31.6364  51.473  6.2915  4.3940 6.4330  4.5017 -0.000000      0.000000 
1 1 1 -18 1  1  o 7.0998  2.4395 -57.7011  26.392  -33.9951  37.069  -82.0701  37.583  7.8179  3.7067 6.3818  3.1726 1.436081       4.879048 
1 1 1 -18 1  2  o 9.8098  3.0642 -4.3909   28.708  12.298    40.173  -21.8079  41.040  10.704  4.5381 8.9157  4.1187 1.788268       6.128428 
1 1 1 -18 1  3  o 10.460  3.1566 8.3792    27.795  6.6599    38.790  10.194    39.848  10.291  4.4136 10.630  4.5139 -0.3392267     6.313151 
1 1 1 -18 1  4  o 10.420  2.9612 1.0732    25.708  -38.3685  35.653  43.785    37.102  7.6015  3.6132 13.238  4.6926 -5.636193      5.922496 
1 1 1 -18 1  5  o 8.7761  2.7522 -14.4261  23.902  -37.3992  32.915  11.202    34.765  7.2656  3.4587 10.287  4.2820 -3.021120      5.504353 
1 1 1 -18 1  6  o 12.621  2.9700 25.201    25.984  -25.1527  36.473  77.099    37.028  8.3444  3.8646 16.897  4.5110 -8.552820      5.940024 
1 1 1 -18 1  7  o 12.815  3.3118 36.077    26.823  22.528    37.083  50.943    38.844  11.469  4.5498 14.162  4.8136 -2.693370      6.623553 
1 1 1 -18 1  8  o 13.784  3.3683 46.251    27.294  33.934    38.047  59.309    39.176  12.535  4.7032 15.033  4.8232 -2.497935      6.736696 
1 1 1 -18 1  9  o 13.418  3.0434 36.672    26.357  82.071    37.199  -9.0959   37.350  17.506  4.4474 9.3297  4.1556 8.175854       6.086728 
1 1 1 -18 1  10 o 9.7468  2.9082 -6.9909   25.411  -40.6330  35.399  28.778    36.501  7.5343  3.5867 11.959  4.5788 -4.425079      5.816308 
1 1 1 -18 1  11 o 10.076  3.0587 1.3848    26.747  14.519    38.150  -11.3121  37.509  10.943  4.5145 9.2079  4.1282 1.735222       6.117385 
1 1 1 -18 1  12 o 12.591  3.3698 34.106    27.896  40.302    38.678  27.389    40.273  13.091  4.7720 12.092  4.7591 0.9983044      6.739520 
1 1 1 -18 1  13 o 11.447  3.1587 19.240    26.575  45.512    37.765  -6.5300   37.404  13.482  4.7390 9.4128  4.1774 4.068824       6.317338 
1 1 1 -18 1  14 o 12.524  3.3381 35.421    27.294  41.165    38.020  29.313    39.207  13.005  4.7327 12.043  4.7088 0.9619703      6.676109 
1 1 1 -18 1  15 o 10.112  2.9705 6.5778    25.381  30.480    34.161  -22.8769  37.922  11.698  4.4413 8.5267  3.9460 3.171135       5.941072 
1 1 1 -18 1  16 o 12.274  3.3454 33.954    28.238  46.384    38.769  19.908    41.211  13.276  4.7871 11.271  4.6744 2.005318       6.690748 
1 1 1 -18 1  17 o 10.849  3.1747 17.827    27.229  32.595    39.174  4.0238    37.874  11.915  4.6923 9.7831  4.2774 2.131938       6.349313 
1 1 1 -18 1  18 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -18 1  19 o 6.6072  2.2874 -54.6824  24.454  -35.7759  33.804  -75.4379  35.419  7.1002  3.4133 6.1142  3.0461 0.9859819      4.574853 
1 1 1 -18 1  20 o 10.089  3.0874 17.921    27.517  8.7054    39.147  26.922    38.687  9.5358  4.2504 10.641  4.4792 -1.105552      6.174862 
1 1 1 -18 2  1  o 11.795  3.1399 21.850    28.416  65.122    38.935  -27.4673  41.566  14.964  4.8091 8.6261  4.0385 6.338161       6.279867 
1 1 1 -18 2  2  o 7.9461  2.6702 -38.3169  27.503  -34.9843  37.909  -42.0201  39.962  7.9490  3.7630 7.9431  3.7894 0.5902290E-02  5.340427 
1 1 1 -18 2  3  o 11.622  3.2709 24.346    27.655  37.283    38.882  11.102    39.341  12.617  4.7504 10.628  4.4975 1.988716       6.541753 
1 1 1 -18 2  4  o 9.7936  2.9058 -7.5973   26.068  33.488    36.432  -50.6990  37.316  12.219  4.5988 7.3681  3.5532 4.851018       5.811547 
1 1 1 -18 2  5  o 8.4886  2.7356 -17.8097  24.540  -26.9234  33.922  -7.8029   35.545  7.8721  3.6733 9.1050  4.0548 -1.232863      5.471216 
1 1 1 -18 2  6  o 9.9876  2.9552 -3.2541   26.039  31.394    36.628  -38.6577  37.025  12.151  4.6023 7.8244  3.7083 4.326476       5.910411 
1 1 1 -18 2  7  o 8.6458  2.8048 -21.3046  26.312  -16.5952  36.942  -26.1538  37.486  8.8456  4.0187 8.4461  3.9139 0.3995180      5.609691 
1 1 1 -18 2  8  o 12.046  3.2371 26.435    26.807  47.469    38.114  5.8421    37.712  13.797  4.7658 10.295  4.3819 3.502457       6.474112 
1 1 1 -18 2  9  o 13.761  3.3775 45.584    27.503  31.957    37.948  60.661    39.916  12.347  4.6826 15.176  4.8685 -2.828914      6.754920 
1 1 1 -18 2  10 o 10.443  3.0729 6.0872    26.377  -15.1549  37.165  27.646    37.441  8.9587  4.0545 11.927  4.6187 -2.968479      6.145791 
1 1 1 -18 2  11 o 12.072  3.3125 27.860    27.542  37.110    38.599  18.266    39.310  12.819  4.7514 11.326  4.6169 1.493456       6.625019 
1 1 1 -18 2  12 f 10.194  2.9847 -5.6363   26.389  -42.4953  35.837  38.019    39.002  7.4986  3.5805 12.888  4.7763 -5.389740      5.969316 
1 1 1 -18 2  13 o 10.267  3.0671 5.7453    26.303  -9.1334   36.502  21.815    37.935  9.1409  4.0871 11.393  4.5742 -2.251774      6.134149 
1 1 1 -18 2  14 o 7.5959  2.5443 -36.1596  24.527  -45.1376  33.498  -25.7846  36.010  7.0138  3.3783 8.1779  3.8054 -1.164068      5.088648 
1 1 1 -18 2  15 o 10.801  3.1563 12.646    27.162  -5.4272   37.363  32.903    39.556  9.3534  4.1619 12.249  4.7462 -2.895535      6.312520 
1 1 1 -18 2  16 o 10.100  3.0353 -3.5878   27.345  -35.3873  36.735  35.930    40.951  7.7578  3.6817 12.442  4.8268 -4.683871      6.070671 
1 1 1 -18 2  17 o 11.994  3.5833 25.235    33.698  22.347    59.581  26.594    40.860  12.451  5.4056 11.536  4.7053 0.9153614      7.166586 
1 1 1 -18 2  18 o 10.623  4.8945 -9.1293   57.395  -9.1293   57.395  0.0000    0.0000  10.623  4.8945 ?       ?      ?              ?        
1 1 1 -18 2  19 f 9.6703  3.0027 -3.9479   27.288  37.806    43.214  -31.6369  35.191  11.920  4.8478 7.4210  3.5447 4.498729       6.005466 
1 1 1 -18 2  20 o 9.9558  3.0144 11.309    27.150  43.332    39.124  -18.4352  37.707  11.844  4.6814 8.0675  3.7988 3.776627       6.028792 
1 1 1 -18 3  1  o 7.7774  2.6258 -39.1283  27.207  -40.0518  37.593  -38.1127  39.425  7.6257  3.6483 7.9292  3.7776 -0.3034673     5.251672 
1 1 1 -18 3  2  o 12.924  3.4207 38.042    29.526  15.901    40.524  63.095    43.107  10.934  4.5924 14.914  5.0709 -3.979811      6.841318 
1 1 1 -18 3  3  o 8.4787  2.7704 -22.5257  26.476  -10.8705  34.979  -38.1616  40.514  8.7542  3.9503 8.2031  3.8853 0.5510674      5.540759 
1 1 1 -18 3  4  o 7.5013  2.5340 -41.8230  25.442  -44.5932  35.557  -38.9171  36.418  7.3319  3.5184 7.6706  3.6477 -0.3387399     5.067997 
1 1 1 -18 3  5  o 14.648  3.3358 57.360    26.600  63.185    36.820  51.000    38.470  15.269  4.6437 14.026  4.7903 1.243076       6.671668 
1 1 1 -18 3  6  o 10.593  3.1378 10.921    26.655  9.4581    37.656  12.389    37.736  10.485  4.4166 10.701  4.4584 -0.2161684     6.275657 
1 1 1 -18 3  7  o 11.079  3.2203 15.681    27.396  20.706    38.796  10.682    38.690  11.453  4.6161 10.706  4.4914 0.7467546      6.440633 
1 1 1 -18 3  8  o 12.817  3.2571 33.933    26.865  61.029    39.077  9.6491    36.995  15.171  4.8118 10.464  4.3910 4.707803       6.514161 
1 1 1 -18 3  9  o 10.039  3.0572 2.3972    26.551  -0.9375   37.764  5.6567    37.336  9.8493  4.2897 10.228  4.3570 -0.3791132     6.114310 
1 1 1 -18 3  10 o 12.026  3.2737 28.944    26.510  31.663    37.436  26.208    37.545  12.256  4.6503 11.796  4.6091 0.4604301      6.547450 
1 1 1 -18 3  11 o 12.994  3.3007 32.729    28.752  -1.7584   40.338  68.343    40.992  10.083  4.4113 15.906  4.9112 -5.822711      6.601465 
1 1 1 -18 3  12 o 9.6758  2.9533 -6.8816   26.001  21.895    38.409  -31.2249  35.327  11.469  4.6035 7.8829  3.7009 3.585790       5.906622 
1 1 1 -18 3  13 o 12.725  3.2515 32.912    27.460  3.3305    38.309  64.178    39.384  10.097  4.3588 15.353  4.8260 -5.256794      6.503042 
1 1 1 -18 3  14 f 9.7214  2.8771 -2.8955   24.851  -38.1686  35.334  31.633    34.959  7.5375  3.5869 11.905  4.4994 -4.367876      5.754152 
1 1 1 -18 3  15 o 10.304  3.2109 0.7300    30.043  -2.5324   48.730  2.7304    38.158  10.694  4.7561 9.9136  4.3149 0.7808247      6.421727 
1 1 1 -18 3  16 o 11.313  3.3741 11.476    29.995  41.754    51.334  -4.2195   36.961  13.354  5.3354 9.2730  4.1318 4.080690       6.748220 
1 1 1 -18 3  17 o 9.2515  3.0303 -21.4556  32.222  -76.1582  58.739  2.0925    38.539  8.8118  4.2974 9.6912  4.2735 -0.8794317     6.060577 
1 1 1 -18 3  18 o 7.9785  3.7074 -17.7915  33.985  -17.7915  33.985  0.0000    0.0000  7.9785  3.7074 ?       ?      ?              ?        
1 1 1 -18 3  19 o 8.6171  2.8239 -12.3542  27.101  -11.3575  42.658  -13.0286  35.092  9.0371  4.1833 8.1971  3.7944 0.8400097      5.647777 
1 1 1 -18 3  20 o 11.973  3.2757 42.514    29.011  70.129    39.549  10.347    42.685  14.149  4.8566 9.7964  4.3971 4.352442       6.551389 
1 1 1 -18 4  1  o 8.8139  2.9358 -30.1058  31.459  -38.3743  49.665  -24.5650  40.656  9.0360  4.2861 8.5919  4.0132 0.4440937      5.871674 
1 1 1 -18 4  2  o 11.065  3.2403 14.075    29.242  -10.6278  41.039  39.551    41.677  9.3894  4.2540 12.740  4.8891 -3.350342      6.480679 
1 1 1 -18 4  3  o 10.053  3.0832 1.5768    27.634  -11.7751  37.851  16.817    40.439  9.0428  4.0922 11.064  4.6129 -2.021197      6.166426 
1 1 1 -18 4  4  o 11.937  3.2750 28.774    26.969  40.425    38.640  17.706    37.660  12.914  4.7602 10.960  4.4991 1.954211       6.549900 
1 1 1 -18 4  5  o 6.8425  2.3378 -47.7970  23.104  -57.2901  32.094  -37.5850  33.287  6.3958  3.1314 7.2892  3.4722 -0.8934612     4.675677 
1 1 1 -18 4  6  f 7.5468  2.5367 -38.7096  24.902  -44.2760  35.695  -33.4313  34.759  7.3954  3.5426 7.6982  3.6317 -0.3028402     5.073385 
1 1 1 -18 4  7  o 12.522  3.3617 33.195    27.825  41.690    39.950  25.192    38.777  13.267  4.8478 11.777  4.6587 1.489724       6.723428 
1 1 1 -18 4  8  o 14.730  3.6637 56.282    31.995  31.810    57.940  67.018    38.377  13.698  5.5969 15.763  4.7291 -2.065071      7.327323 
1 1 1 -18 4  9  o 8.6509  2.8458 -26.6940  27.586  -43.0152  46.786  -17.9960  34.154  8.9285  4.2125 8.3734  3.8273 0.5551205      5.691541 
1 1 1 -18 4  10 o 11.193  2.8559 1.4129    25.812  -61.8440  36.577  64.161    36.430  6.9357  3.3843 15.451  4.6013 -8.515152      5.711868 
1 1 1 -18 4  11 o 11.305  3.2124 17.772    27.216  35.795    38.977  0.6225    38.020  12.674  4.7593 9.9359  4.3158 2.738053       6.424738 
1 1 1 -18 4  12 o 10.665  3.1715 10.803    27.422  7.2518    38.942  14.296    38.622  10.439  4.4482 10.892  4.5218 -0.4528952     6.342978 
1 1 1 -18 4  13 o 11.299  3.0488 8.9169    26.573  -32.8619  36.092  58.373    39.269  7.8810  3.7127 14.718  4.8369 -6.836478      6.097547 
1 1 1 -18 4  14 o 11.478  3.1250 20.083    26.171  -8.5351   36.205  51.399    37.873  9.0569  4.0585 13.899  4.7530 -4.842377      6.249944 
1 1 1 -18 4  15 o 14.856  3.2160 57.129    29.135  102.429   40.513  8.6101    41.928  19.083  4.5215 10.629  4.5745 8.453729       6.431914 
1 1 1 -18 4  16 o 10.102  3.0867 7.2192    27.265  12.072    37.210  1.5938    40.064  10.293  4.3659 9.9115  4.3647 0.3812447      6.173419 
1 1 1 -18 4  17 o 11.212  3.5270 -1.4969   39.309  36.146    56.577  -36.6239  54.654  12.899  5.4224 9.5252  4.5118 3.373327       7.053957 
1 1 1 -18 4  18 o 6.9690  3.3513 -36.6424  32.646  -36.6424  32.646  0.0000    0.0000  6.9690  3.3513 ?       ?      ?              ?        
1 1 1 -18 4  19 o 10.810  3.2744 23.541    29.914  22.818    45.972  24.071    39.396  10.949  4.7507 10.672  4.5075 0.2767687      6.548760 
1 1 1 -18 4  20 o 9.1581  2.8085 -21.2021  26.654  -81.0813  35.933  52.047    39.743  5.9150  2.9650 12.401  4.7707 -6.486360      5.617000 
1 1 1 -18 5  1  o 8.3167  3.9178 -28.9220  40.181  0.0000    0.0000  -28.9220  40.181  ?       ?      8.3167  3.9178 ?              ?        
1 1 1 -18 5  2  o 10.628  3.2296 11.044    29.490  13.655    40.742  8.1710    42.741  10.709  4.5564 10.546  4.5784 0.1630497      6.459284 
1 1 1 -18 5  3  o 9.5120  4.2178 -73.2049  26.034  -134.8984 35.697  -3.1072   38.051  ?       ?      9.5120  4.2178 ?              ?        
1 1 1 -18 5  4  o 11.119  3.1874 17.578    27.227  -1.4513   38.549  36.519    38.460  9.7333  4.2839 12.505  4.7210 -2.771877      6.374897 
1 1 1 -18 5  5  o 6.9058  2.3504 -51.9496  23.546  -21.7953  32.742  -84.2443  33.885  7.9081  3.6622 5.9034  2.9471 2.004751       4.700799 
1 1 1 -18 5  6  o 7.4535  2.5077 -38.1548  24.424  -35.3708  34.323  -41.0105  34.763  7.5360  3.5713 7.3711  3.5215 0.1649218      5.015446 
1 1 1 -18 5  7  o 11.127  3.2042 15.780    27.489  32.502    38.618  -1.3951   39.138  12.334  4.7127 9.9214  4.3427 2.412183       6.408469 
1 1 1 -18 5  8  o 10.395  3.0908 9.7253    26.005  9.5479    36.653  9.9051    36.902  10.369  4.3620 10.421  4.3800 -0.5237770E-01 6.181523 
1 1 1 -18 5  9  o 9.2930  2.7983 -13.3666  24.836  27.629    34.659  -56.6378  35.608  11.632  4.4598 6.9541  3.3812 4.677876       5.596608 
1 1 1 -18 5  10 o 11.556  3.2133 24.163    26.327  34.193    36.046  12.695    38.543  12.325  4.5869 10.788  4.5012 1.536395       6.426506 
1 1 1 -18 5  11 o 10.700  3.1609 10.759    27.397  23.664    38.121  -3.0272   39.402  11.553  4.6036 9.8471  4.3326 1.705717       6.321743 
1 1 1 -18 5  12 o 14.016  3.4356 50.733    28.210  42.401    40.048  58.940    39.744  13.234  4.8510 14.799  4.8662 -1.565151      6.871121 
1 1 1 -18 5  13 o 9.5086  2.8943 -0.1188   24.450  -17.3410  34.497  17.267    34.660  8.3718  3.8339 10.645  4.3369 -2.273562      5.788553 
1 1 1 -18 5  14 o 12.576  3.3126 38.148    26.569  38.156    36.584  38.138    38.650  12.523  4.6288 12.628  4.7398 -0.1056099     6.625103 
1 1 1 -18 5  15 o 9.3091  2.9036 -4.2652   25.518  11.480    37.139  -18.3463  35.121  10.310  4.3668 8.3083  3.8282 2.001756       5.807250 
1 1 1 -18 5  16 o 9.2575  2.8621 -8.9361   26.327  23.995    35.667  -48.3579  39.024  11.000  4.4287 7.5153  3.6266 3.484437       5.724112 
1 1 1 -18 5  17 o 12.724  3.7561 30.483    40.256  -8.2545   58.171  66.084    55.767  10.781  4.9525 14.666  5.6486 -3.885266      7.512273 
1 1 1 -18 5  18 o 8.4010  2.7017 -13.3767  25.090  10.623    33.019  -46.1664  38.594  9.4489  4.0629 7.3532  3.5624 2.095660       5.403479 
1 1 1 -18 5  19 o 11.016  3.4392 21.595    35.118  14.921    46.759  30.230    53.187  10.467  4.6569 11.565  5.0623 -1.097527      6.878486 
1 1 1 -18 6  1  o 8.2781  2.7835 -45.8522  29.682  -4.1892   45.743  -76.1541  39.010  9.9275  4.4950 6.6287  3.2844 3.298892       5.567097 
1 1 1 -18 6  2  o 10.878  3.3291 12.451    31.149  7.2256    50.981  15.563    39.348  11.108  4.9059 10.649  4.5017 0.4594078      6.658286 
1 1 1 -18 6  3  o 9.6989  3.0276 -10.0008  28.271  -35.4992  37.753  22.553    42.657  7.8753  3.7360 11.522  4.7653 -3.647021      6.055193 
1 1 1 -18 6  4  o 15.867  3.3834 70.755    28.812  47.204    40.742  94.318    40.752  13.492  4.9008 18.242  4.6661 -4.749695      6.766855 
1 1 1 -18 6  5  o 10.784  3.1412 16.558    26.128  20.427    36.485  12.484    37.436  11.036  4.4665 10.531  4.4181 0.5043592      6.282493 
1 1 1 -18 6  6  o 10.812  3.1424 15.377    26.373  26.283    36.922  4.0166    37.684  11.596  4.5590 10.028  4.3261 1.568024       6.284849 
1 1 1 -18 6  7  o 11.769  3.3096 25.521    27.847  28.986    39.287  22.022    39.477  12.035  4.7114 11.503  4.6494 0.5321283      6.619292 
1 1 1 -18 6  8  o 9.4753  2.9558 -6.3697   26.337  -18.6911  36.191  7.5006    38.399  8.5718  3.9260 10.379  4.4198 -1.807057      5.911690 
1 1 1 -18 6  9  o 24.099  2.7569 150.765   30.819  131.191   42.379  172.737   44.900  22.177  4.1602 26.020  3.6187 -3.842854      5.513839 
1 1 1 -18 6  10 o 9.8833  3.0246 2.3182    26.088  1.8992    35.073  2.8371    39.031  9.6240  4.1627 10.143  4.3892 -0.5187006     6.049212 
1 1 1 -18 6  11 o 13.184  3.4034 41.120    28.341  27.147    39.852  55.417    40.313  11.921  4.7206 14.447  4.9038 -2.526199      6.806762 
1 1 1 -18 6  12 o 9.9166  2.9769 4.8005    25.336  -14.6519  37.675  20.861    34.233  8.9316  4.0580 10.902  4.3565 -1.969968      5.953702 
1 1 1 -18 6  13 o 8.8658  2.8228 -10.4289  25.080  -14.9613  34.495  -5.3461   36.529  8.4679  3.8611 9.2637  4.1189 -0.7957439     5.645667 
1 1 1 -18 6  14 o 10.376  3.0877 6.6783    27.082  -15.8865  37.591  31.028    39.050  8.7704  4.0112 11.981  4.6953 -3.210820      6.175442 
1 1 1 -18 6  15 o 7.1020  2.4293 -48.3961  25.163  -54.9321  35.499  -41.7953  35.674  6.8638  3.3459 7.3402  3.5228 -0.4763546     4.858547 
1 1 1 -18 6  16 o 9.2233  2.9845 -17.7725  30.874  -68.8662  53.085  8.3454    37.954  8.4409  4.1097 10.006  4.3290 -1.564753      5.969069 
1 1 1 -18 6  17 o 11.731  5.1811 18.059    56.864  18.059    56.864  0.0000    0.0000  11.731  5.1811 ?       ?      ?              ?        
1 1 1 -18 6  18 o 9.7182  3.1119 2.4184    28.659  2.5710    34.000  2.0439    53.264  8.9532  3.9777 10.483  4.7869 -1.529940      6.223860 
1 1 1 -18 6  19 o 10.984  3.3878 20.705    34.211  -5.7112   46.534  51.775    50.467  9.3894  4.3545 12.578  5.1910 -3.188437      6.775515 
1 1 1 -18 7  1  f 7.5678  2.5929 -59.2861  28.120  -14.2264  43.352  -92.0166  36.948  9.1570  4.2312 5.9786  2.9982 3.178438       5.185762 
1 1 1 -18 7  2  o 11.448  3.1679 19.781    27.571  -13.8430  37.363  59.980    40.854  8.6632  3.9757 14.234  4.9332 -5.570459      6.335783 
1 1 1 -18 7  3  o 8.4564  2.7595 -20.9716  26.488  -4.5224   35.946  -40.5153  39.181  9.0883  4.0602 7.8245  3.7382 1.263754       5.519044 
1 1 1 -18 7  4  o 12.095  3.3363 32.067    28.274  43.414    38.573  18.891    41.564  12.977  4.7602 11.213  4.6760 1.764147       6.672673 
1 1 1 -18 7  5  o 10.016  2.9963 1.9373    26.075  -23.6027  36.193  29.498    37.597  8.2372  3.8270 11.795  4.6114 -3.558134      5.992576 
1 1 1 -18 7  6  o 7.7290  2.5910 -35.8438  25.550  -34.2431  37.076  -37.2914  35.259  7.9163  3.7396 7.5418  3.5872 0.3745146      5.181957 
1 1 1 -18 7  7  o 14.112  3.6905 39.506    32.395  85.120    56.027  16.597    39.706  17.159  5.7813 11.065  4.5886 6.093942       7.380958 
1 1 1 -18 7  8  o 7.4652  2.5748 -68.9285  27.635  -32.1378  44.958  -91.2704  35.035  9.0301  4.2187 5.9004  2.9532 3.129695       5.149628 
1 1 1 -18 7  9  o 11.152  3.3694 9.6989    30.694  17.792    50.750  5.0313    38.542  12.118  5.1170 10.187  4.3850 1.930660       6.738809 
1 1 1 -18 7  10 o 9.6602  3.1408 -31.2963  29.643  -48.9663  35.037  13.201    55.601  7.0916  3.4256 12.229  5.2653 -5.137166      6.281588 
1 1 1 -18 7  11 o 13.017  3.6164 36.728    32.138  39.439    40.067  31.838    53.817  12.886  4.8280 13.148  5.3856 -0.2617130     7.232877 
1 1 1 -18 7  12 o 9.6495  3.0399 -9.3219   29.440  13.009    36.355  -51.8615  50.177  10.439  4.3648 8.8605  4.2324 1.577967       6.079851 
1 1 1 -18 7  13 o 9.3177  2.9278 -5.3895   26.035  -13.1593  35.248  3.9375    38.619  8.6244  3.9210 10.011  4.3491 -1.386656      5.855657 
1 1 1 -18 7  14 o 11.632  3.2653 25.115    27.935  5.8073    39.044  45.365    39.985  10.099  4.3801 13.165  4.8439 -3.066414      6.530590 
1 1 1 -18 7  15 o 8.0028  2.6184 -26.2096  24.740  0.4884    33.983  -56.3174  36.088  9.1367  4.0217 6.8690  3.3540 2.267649       5.236748 
1 1 1 -18 7  16 o 12.275  3.3652 -6.7600   30.551  103.704   56.655  -52.0522  36.278  17.579  5.8114 6.9715  3.3949 10.60784       6.730352 
1 1 1 -18 7  17 o 12.156  3.4171 38.337    31.787  57.595    38.362  -3.8483   56.778  13.683  4.7782 10.629  4.8863 3.053882       6.834244 
1 1 1 -18 7  18 o 10.428  3.0879 21.126    26.238  6.7687    36.433  36.595    37.817  9.3468  4.1367 11.510  4.5856 -2.163201      6.175779 
1 1 1 -18 7  19 o 10.959  3.3621 23.408    33.880  56.323    48.840  -7.1220   47.037  12.666  5.1527 9.2526  4.3201 3.413201       6.724131 
1 1 1 -18 8  1  o 8.8067  2.9427 -38.5386  34.432  1.5471    45.450  -92.5286  52.747  9.9721  4.5011 7.6413  3.7918 2.330868       5.885377 
1 1 1 -18 8  2  o 10.621  3.3078 -4.0658   31.033  -27.7469  37.632  46.260    54.860  8.0012  3.7760 13.240  5.4322 -5.239213      6.615613 
1 1 1 -18 8  3  o 9.8851  3.2007 -10.1896  30.599  -15.4233  36.234  2.8216    57.131  8.4756  3.8990 11.295  5.0770 -2.819077      6.401387 
1 1 1 -18 8  4  o 12.389  3.5863 19.074    32.150  -2.5346   38.608  67.948    58.065  9.5088  4.2309 15.268  5.7919 -5.759353      7.172602 
1 1 1 -18 8  5  o 10.424  3.1070 12.942    26.397  15.710    36.299  9.8345    38.456  10.527  4.3781 10.321  4.4098 0.2052746      6.214020 
1 1 1 -18 8  6  o 11.115  3.2239 19.047    27.583  8.6710    38.772  29.681    39.251  10.330  4.4210 11.900  4.6935 -1.570413      6.447831 
1 1 1 -18 8  7  o 12.586  3.2387 32.093    27.936  66.959    39.580  -2.5173   39.435  15.426  4.8363 9.7463  4.3091 5.680170       6.477468 
1 1 1 -18 8  8  o 18.787  3.3304 99.373    30.073  119.151   43.175  80.735    41.911  20.733  4.4964 16.841  4.9142 3.892075       6.660895 
1 1 1 -18 8  9  o 17.866  3.3941 90.272    29.520  85.719    40.799  95.275    42.767  17.407  4.7725 18.324  4.8272 -0.9168358     6.788137 
1 1 1 -18 8  10 o 19.821  3.2811 109.254   30.471  94.975    41.340  126.240   45.088  18.344  4.7037 21.299  4.5758 -2.954845      6.562264 
1 1 1 -18 8  11 o 8.5355  2.7742 -19.7320  25.924  -9.8077   37.582  -28.7408  35.807  9.1148  4.1055 7.9561  3.7323 1.158674       5.548409 
1 1 1 -18 8  12 o 12.107  3.1220 26.600    26.805  -12.2896  37.866  65.660    37.949  8.9851  4.0769 15.228  4.7293 -6.242944      6.243980 
1 1 1 -18 8  13 o 10.830  2.9154 7.4645    24.722  -34.6293  33.485  57.900    36.653  7.3313  3.4896 14.328  4.6713 -6.996789      5.830796 
1 1 1 -18 8  14 o 9.6417  2.9890 1.7193    26.526  11.139    37.227  -7.9962   37.808  10.188  4.3455 9.0953  4.1053 1.092935       5.978004 
1 1 1 -18 8  15 o 12.655  3.4017 15.051    28.946  96.729    54.099  -17.7117  34.263  17.216  5.6782 8.0942  3.7477 9.122112       6.803465 
1 1 1 -18 8  16 o 10.343  3.1888 8.6425    30.967  -36.3683  55.177  29.339    37.415  9.4226  4.4835 11.263  4.5356 -1.840909      6.377531 
1 1 1 -18 8  17 o 10.040  3.2355 -7.9756   36.169  24.983    47.687  -52.6154  55.498  11.286  4.8677 8.7951  4.2636 2.490740       6.470939 
1 1 1 -18 8  18 o 7.6617  2.5522 -20.1860  24.104  -12.9554  34.877  -26.7978  33.351  8.0518  3.7462 7.2716  3.4671 0.7802510      5.104346 
1 1 1 -18 9  1  o 8.1021  2.7586 -74.9831  30.918  14.913    48.553  -136.3022 40.100  10.698  4.7529 5.5065  2.8018 5.191029       5.517282 
1 1 1 -18 9  2  o 6.5611  2.2887 -70.1489  25.744  -103.6513 36.257  -36.0839  36.561  5.6453  2.8490 7.4770  3.5826 -1.831701      4.577306 
1 1 1 -18 9  3  o 12.215  3.1805 33.813    27.134  68.746    38.574  -0.4034   38.177  15.027  4.7823 9.4043  4.1941 5.622288       6.360923 
1 1 1 -18 9  4  o 11.771  3.3099 30.981    28.051  40.154    39.568  21.712    39.773  12.483  4.7701 11.060  4.5899 1.422579       6.619764 
1 1 1 -18 9  5  o 9.4123  2.9008 -1.6709   25.115  -20.2744  34.371  19.641    36.788  8.0564  3.7384 10.768  4.4366 -2.711778      5.801655 
1 1 1 -18 9  6  o 8.0814  2.6564 -23.5913  24.972  -11.7973  34.463  -36.6286  36.234  8.5403  3.8806 7.6224  3.6287 0.9178934      5.312850 
1 1 1 -18 9  7  o 12.668  3.0611 31.458    27.010  -18.1327  38.745  78.344    37.673  8.7759  4.0352 16.559  4.6043 -7.783219      6.122277 
1 1 1 -18 9  8  o 12.248  3.3038 33.921    27.326  47.521    38.619  20.284    38.670  13.395  4.7834 11.102  4.5585 2.292632       6.607619 
1 1 1 -18 9  9  o 12.304  3.0994 23.651    27.178  -21.1635  37.238  74.733    39.756  8.4633  3.9145 16.145  4.8065 -7.681514      6.198814 
1 1 1 -18 9  10 o 7.9744  2.6459 -28.1507  25.442  -24.9730  34.686  -31.8515  37.432  7.9426  3.7089 8.0061  3.7745 -0.6358528E-01 5.291765 
1 1 1 -18 9  11 o 10.334  3.0731 11.495    26.098  -0.7248   37.019  23.568    36.797  9.5009  4.1891 11.167  4.4975 -1.665772      6.146199 
1 1 1 -18 9  12 o 10.608  3.1173 15.387    26.473  1.9192    38.002  28.085    36.899  9.7283  4.2682 11.488  4.5445 -1.759887      6.234583 
1 1 1 -18 9  13 o 10.277  3.0313 9.1418    25.764  -12.9399  35.061  35.062    37.986  8.4990  3.8820 12.056  4.6567 -3.556871      6.062574 
1 1 1 -18 9  14 o 9.7118  2.9654 4.6717    25.793  22.215    36.371  -13.0755  36.582  10.810  4.4277 8.6132  3.9458 2.197174       5.930771 
1 1 1 -18 9  15 o 8.7354  2.8121 -10.9521  26.335  -31.2020  40.003  4.5356    34.985  8.1284  3.8530 9.3424  4.0971 -1.213986      5.624266 
1 1 1 -18 9  16 o 9.0886  3.0687 -44.4540  37.138  -3.8415   55.487  -77.4132  49.986  10.470  4.8197 7.7070  3.7999 2.763139       6.137486 
1 1 1 -18 9  17 o 7.6628  2.5599 -23.3953  24.649  -14.7484  35.099  -31.8104  34.625  8.0513  3.7500 7.2744  3.4858 0.7768817      5.119877 
1 1 1 -18 9  18 f 9.5502  2.9186 11.007    25.582  35.368    36.138  -13.4663  36.221  11.032  4.4522 8.0681  3.7749 2.964112       5.837110 
1 1 1 -18 10 1  o 9.3664  3.1593 -22.9583  37.557  -24.6502  46.845  -19.9135  62.841  8.7206  4.1441 10.012  4.7697 -1.291595      6.318516 
1 1 1 -18 10 2  o 8.9267  2.8219 -12.9849  27.209  26.242    37.077  -58.7662  40.055  10.768  4.4470 7.0858  3.4752 3.681781       5.643881 
1 1 1 -18 10 3  o 8.1360  2.6351 -35.0316  25.876  17.966    36.144  -90.7591  37.063  10.267  4.3260 6.0049  3.0102 4.262276       5.270247 
1 1 1 -18 10 4  o 10.052  3.0817 9.3159    27.459  17.341    38.743  1.2159    38.923  10.545  4.4628 9.5594  4.2510 0.9853563      6.163415 
1 1 1 -18 10 5  o 8.8610  2.9223 -26.6752  27.325  -40.7937  32.765  5.5701    49.517  6.9093  3.3313 10.813  4.8022 -3.903377      5.844536 
1 1 1 -18 10 6  o 10.610  3.2037 11.506    29.703  29.024    37.167  -19.4603  49.415  11.479  4.5547 9.7402  4.5065 1.739266       6.407322 
1 1 1 -18 10 7  o 7.6583  2.5170 -40.5569  24.338  5.2550    33.817  -89.7851  35.055  9.4538  4.0883 5.8628  2.9373 3.590996       5.034074 
1 1 1 -18 10 8  o 9.1091  2.8846 -6.8699   26.023  3.8203    36.980  -17.3578  36.628  9.7186  4.2385 8.4996  3.9138 1.219038       5.769109 
1 1 1 -18 10 9  o 8.8843  2.7932 -14.2972  25.593  17.240    35.463  -48.5755  36.972  10.502  4.3442 7.2664  3.5122 3.235645       5.586375 
1 1 1 -18 10 10 o 13.477  3.4053 48.455    28.558  66.571    40.223  30.041    40.552  15.107  4.8914 11.847  4.7391 3.260084       6.810643 
1 1 1 -18 10 11 o 8.3763  2.6934 -21.5343  25.396  -60.8914  38.397  9.0714    33.860  7.0403  3.4423 9.7124  4.1435 -2.672060      5.386813 
1 1 1 -18 10 12 o 9.7052  2.9979 3.8544    26.460  -5.3937   38.132  12.443    36.746  9.2290  4.1482 10.181  4.3294 -0.9525051     5.995879 
1 1 1 -18 10 13 f 10.461  3.0971 17.484    25.952  15.667    36.765  19.288    36.638  10.336  4.3594 10.586  4.4003 -0.2500706     6.194110 
1 1 1 -18 10 14 o 11.031  3.2163 23.888    27.716  34.736    38.823  12.613    39.580  11.797  4.6631 10.265  4.4310 1.531606       6.432608 
1 1 1 -18 10 15 o 9.5459  3.1473 -21.5217  30.296  22.957    58.439  -37.8693  35.429  11.838  5.2393 7.2534  3.4888 4.585067       6.294597 
1 1 1 -18 10 16 o 15.090  3.9759 82.613    39.380  59.400    56.019  105.292   55.371  13.422  5.4960 16.757  5.7468 -3.335262      7.951805 
1 1 1 -18 10 17 o 10.647  3.0318 20.913    26.402  58.715    37.701  -15.4696  36.985  13.183  4.7242 8.1112  3.8012 5.071872       6.063646 
1 1 1 -18 11 1  o 8.6226  4.1214 -24.9632  47.742  -24.9632  47.742  0.0000    0.0000  8.6226  4.1214 ?       ?      ?              ?        
1 1 1 -18 11 2  o 9.0615  2.9858 -13.5883  32.270  -51.7163  54.467  7.0338    40.057  8.5575  4.1656 9.5655  4.2789 -1.007915      5.971697 
1 1 1 -18 11 3  o 6.7869  2.3517 -55.9790  25.973  -74.0874  38.256  -40.4955  35.375  6.4741  3.2155 7.0997  3.4325 -0.6256018     4.703374 
1 1 1 -18 11 4  o 9.1606  2.8656 -11.6031  26.867  -50.2832  37.459  29.379    38.557  7.0926  3.4530 11.229  4.5743 -4.135967      5.731257 
1 1 1 -18 11 5  o 9.7397  2.9734 4.2060    26.670  28.224    36.582  -23.0420  38.965  11.147  4.4862 8.3321  3.9037 2.815226       5.946887 
1 1 1 -18 11 6  o 10.726  2.9959 6.7988    27.296  57.933    38.244  -46.2934  38.970  13.958  4.7762 7.4938  3.6182 6.464280       5.991899 
1 1 1 -18 11 7  o 7.7802  2.6041 -32.9749  25.706  -47.6014  35.209  -16.2806  37.616  6.9938  3.3916 8.5666  3.9524 -1.572803      5.208140 
1 1 1 -18 11 8  o 11.486  3.1699 23.884    27.826  -11.9153  40.602  55.589    38.210  9.1311  4.1733 13.841  4.7723 -4.709781      6.339728 
1 1 1 -18 11 9  o 10.972  3.2201 20.200    27.940  9.4164    39.113  31.437    39.926  10.170  4.3975 11.775  4.7050 -1.604342      6.440127 
1 1 1 -18 11 10 o 10.809  3.1025 12.458    27.711  48.990    39.082  -24.4785  39.298  13.212  4.7998 8.4056  3.9325 4.806427       6.205091 
1 1 1 -18 11 11 o 10.724  3.1116 17.516    26.549  39.633    37.892  -3.8109   37.208  12.294  4.6751 9.1543  4.1074 3.139452       6.223125 
1 1 1 -18 11 12 o 13.341  3.5209 50.803    32.335  71.526    40.723  15.447    53.192  15.228  4.9208 11.454  5.0370 3.773608       7.041740 
1 1 1 -18 11 13 o 9.7825  3.1076 0.6061    29.971  10.436    37.240  -17.4661  50.493  9.8901  4.2836 9.6749  4.5034 0.2152348      6.215294 
1 1 1 -18 11 14 o 8.0647  2.7248 -33.7920  29.092  -23.1401  36.823  -51.4820  47.454  7.9926  3.7607 8.1368  3.9440 -0.1441283     5.449558 
1 1 1 -18 11 15 o 7.6298  2.6606 -58.6630  29.494  -37.2619  53.724  -67.8954  35.286  9.0112  4.3243 6.2485  3.1008 2.762676       5.321187 
1 1 1 -18 11 16 o 8.5527  2.8762 -22.9086  29.904  -29.8955  36.836  -9.4036   51.213  7.5325  3.6057 9.5729  4.4820 -2.040395      5.752367 
1 1 1 -18 12 2  o 10.060  3.2333 11.764    33.359  0.0771    56.389  18.056    41.376  10.067  4.7101 10.053  4.4308 0.1397419E-01  6.466610 
1 1 1 -18 12 3  o 8.7796  2.8320 -5.0519   26.714  9.7187    37.139  -20.8875  38.455  9.4760  4.1861 8.0833  3.8154 1.392728       5.663952 
1 1 1 -18 12 4  o 11.697  3.2984 35.916    28.193  20.113    38.749  53.692    41.097  10.384  4.4314 13.009  4.8867 -2.625329      6.596723 
1 1 1 -18 12 5  o 8.2656  2.6850 -29.5069  25.382  -66.8191  33.761  18.999    38.493  6.1201  3.0364 10.411  4.4292 -4.291054      5.370020 
1 1 1 -18 12 6  o 10.702  3.1534 21.872    26.875  12.984    37.607  31.149    38.420  10.031  4.3246 11.374  4.5905 -1.343613      6.306721 
1 1 1 -18 12 7  o 11.895  3.1589 33.109    26.486  62.934    37.478  3.3491    37.437  14.318  4.7263 9.4708  4.1923 4.847430       6.317708 
1 1 1 -18 12 8  o 11.596  3.2627 31.419    27.210  44.180    40.081  20.510    37.059  12.603  4.8045 10.590  4.4157 2.012577       6.525457 
1 1 1 -18 12 9  o 10.054  3.0065 13.180    25.362  26.848    35.523  -1.0290   36.221  10.981  4.4202 9.1264  4.0766 1.854337       6.013078 
1 1 1 -18 12 10 o 8.4648  2.7355 -12.0883  24.961  0.7660    35.178  -25.1220  35.423  9.1112  4.0470 7.8183  3.6816 1.292855       5.471090 
1 1 1 -18 12 11 o 10.428  3.0874 14.293    26.824  38.853    38.942  -7.8820   37.003  12.061  4.6992 8.7945  4.0057 3.266664       6.174830 
1 1 1 -18 12 12 o 12.258  3.3269 42.123    27.541  33.750    40.060  49.628    37.926  11.619  4.6881 12.897  4.7218 -1.277920      6.653848 
1 1 1 -18 12 13 o 7.0128  2.3897 -43.7342  23.452  -12.9640  35.541  -67.4657  31.212  8.2734  3.8258 5.7521  2.8647 2.521224       4.779429 
1 1 1 -18 12 14 o 9.8115  2.9547 -0.1637   26.696  47.824    39.987  -38.7516  35.857  12.447  4.7860 7.1762  3.4662 5.270649       5.909344 
1 1 1 -18 12 15 o 10.590  3.3514 14.221    35.819  37.090    49.049  -11.9109  52.431  11.630  4.9749 9.5508  4.4918 2.079336       6.702714 
1 1 1 -18 13 3  o 9.9481  2.8598 4.2997    26.162  60.493    36.671  -53.9464  37.335  13.175  4.6659 6.7211  3.3080 6.453933       5.719559 
1 1 1 -18 13 4  o 8.8963  2.8192 0.5168    25.237  -16.8989  35.272  18.784    36.125  7.8774  3.6982 9.9152  4.2561 -2.037842      5.638379 
1 1 1 -18 13 5  o 7.9259  2.6191 -19.0182  24.712  -34.4423  34.046  -1.8457   35.924  7.0904  3.4128 8.7614  3.9737 -1.671007      5.238121 
1 1 1 -18 13 6  f 8.8597  2.7928 -0.5433   24.546  -17.9343  35.432  15.504    34.036  7.9777  3.7329 9.7418  4.1551 -1.764052      5.585618 
1 1 1 -18 13 7  o 9.0893  2.8176 -4.8906   24.874  30.054    36.669  -34.6772  33.854  11.051  4.4760 7.1275  3.4237 3.923548       5.635289 
1 1 1 -18 13 8  o 8.7075  2.7949 -4.9956   25.139  -1.7676   36.857  -7.8039   34.377  8.9989  4.0583 8.4162  3.8441 0.5827169      5.589894 
1 1 1 -18 13 9  o 7.6678  2.5578 -24.1529  24.342  -17.9171  35.326  -29.7912  33.590  8.0298  3.7474 7.3059  3.4823 0.7239060      5.115601 
1 1 1 -18 13 10 o 9.4254  2.9182 5.5733    25.323  20.886    36.848  -8.1315   34.859  10.405  4.3751 8.4459  3.8628 1.959035       5.836314 
1 1 1 -18 13 11 o 14.359  3.3963 66.702    27.992  51.066    39.955  81.774    39.229  12.852  4.8201 15.866  4.7861 -3.013883      6.792654 
1 1 1 -18 13 12 o 8.5228  2.7438 -6.7307   24.563  6.4880    36.302  -17.8932  33.359  9.3196  4.1267 7.7260  3.6173 1.593651       5.487675 
1 1 1 -18 13 13 o 7.4365  2.4961 -33.9147  24.677  -65.5009  34.659  -1.4387   35.144  6.1908  3.0723 8.6823  3.9348 -2.491464      4.992188 
1 1 1 -18 13 14 o 7.7650  2.6511 -34.2145  28.837  -65.5584  51.400  -19.8172  34.836  7.8545  3.8689 7.6754  3.6255 0.1791177      5.302123 
1 1 1 -18 14 5  o 9.9141  2.9947 20.464    25.320  28.860    35.017  11.263    36.654  10.462  4.3214 9.3662  4.1470 1.095835       5.989340 
1 1 1 -18 14 6  o 8.5443  2.7406 -1.3346   24.294  5.1198    33.581  -8.4215   35.188  8.8365  3.9378 8.2520  3.8127 0.5844612      5.481106 
1 1 1 -18 14 7  o 11.252  3.1618 35.914    25.343  40.062    36.900  32.209    34.869  11.602  4.5588 10.901  4.3825 0.7005310      6.323650 
1 1 1 -18 14 8  o 7.5757  2.5047 -22.3206  23.024  2.2402    33.275  -44.8815  31.891  8.7137  3.8987 6.4376  3.1454 2.276081       5.009338 
1 1 1 -18 14 9  o 9.9904  2.9487 15.633    24.914  -9.7883   35.269  40.951    35.197  8.2700  3.8196 11.711  4.4933 -3.440986      5.897360 
1 1 1 -18 14 10 o 10.890  3.0687 31.772    24.297  22.119    35.799  40.016    33.085  10.203  4.3025 11.577  4.3767 -1.374097      6.137367 
1 1 1 -18 14 11 o 8.3130  2.6676 -6.3325   23.568  12.000    33.194  -24.9682  33.468  9.2804  4.0318 7.3456  3.4942 1.934771       5.335296 
1 1 1 -18 14 12 o 8.0679  2.6338 -15.6011  24.447  11.876    35.308  -40.9047  33.883  9.3688  4.1122 6.7670  3.2921 2.601769       5.267637 
1 1 1 -18 14 13 o 6.6524  2.2856 -38.3333  23.011  -48.9533  33.571  -28.9218  31.604  6.4301  3.1593 6.8747  3.3038 -0.4446297     4.571198 
1 1 1 -18 15 8  o 10.195  2.9920 21.790    24.767  47.434    36.882  0.7269    33.425  11.938  4.5949 8.4523  3.8333 3.485796       5.983913 
1 1 1 -18 15 9  o 7.3679  2.4704 -20.8030  23.336  -26.0180  33.537  -15.9081  32.491  7.2120  3.4492 7.5237  3.5377 -0.3117657     4.940840 
1 1 1 -17 0  1  f 24.298  4.3203 185.336   43.818  113.729   63.750  249.459   60.327  17.628  7.4790 30.968  4.3271 -0.000000      0.000000 
1 1 1 -17 0  2  o 10.281  4.0656 18.563    36.803  -43.1177  54.405  70.603    49.973  6.8365  4.7486 13.725  6.6006 -0.000000      0.000000 
1 1 1 -17 0  3  o 24.710  4.2990 179.785   43.543  150.191   64.460  204.623   59.053  21.769  7.0291 27.650  4.9514 -0.000000      0.000000 
1 1 1 -17 0  4  o 11.187  4.5376 41.913    38.538  35.095    59.037  46.975    50.871  10.884  6.4810 11.491  6.3527 -0.000000      0.000000 
1 1 1 -17 0  5  o 24.291  4.2184 168.415   42.303  143.679   58.111  196.301   61.700  21.781  6.4350 26.802  5.4564 -0.000000      0.000000 
1 1 1 -17 0  6  o 12.977  4.5664 56.332    38.670  18.046    54.904  94.020    54.473  9.6109  5.9696 16.343  6.9116 -0.000000      0.000000 
1 1 1 -17 0  7  o 7.0125  3.3945 -30.0982  35.800  -29.4570  48.184  -30.8883  53.488  6.8043  4.6608 7.2206  4.9365 -0.000000      0.000000 
1 1 1 -17 0  8  o 11.906  4.8026 46.921    41.818  43.112    53.302  53.018    67.440  11.299  6.4038 12.514  7.1591 -0.000000      0.000000 
1 1 1 -17 0  9  o 15.240  5.0939 85.345    41.762  85.761    55.340  84.795    63.648  15.395  6.9821 15.086  7.4191 -0.000000      0.000000 
1 1 1 -17 0  10 o 8.9450  4.0383 3.5132    38.243  -12.2277  50.975  23.780    57.841  7.7453  5.1506 10.145  6.2211 -0.000000      0.000000 
1 1 1 -17 0  11 o 8.4088  3.9090 -6.2695   39.511  -5.3010   53.437  -7.4377   58.687  8.2563  5.4166 8.5612  5.6375 -0.000000      0.000000 
1 1 1 -17 0  12 o 16.332  4.0719 79.541    39.712  4.1476    54.898  162.292   57.515  8.8175  5.6759 23.846  5.8398 -0.000000      0.000000 
1 1 1 -17 0  13 o 6.7047  3.2348 -26.3002  32.480  -12.2132  43.158  -44.6996  49.324  7.0362  4.6978 6.3733  4.4482 -0.000000      0.000000 
1 1 1 -17 0  14 o 22.944  4.8258 162.265   46.061  173.209   64.717  151.030   65.573  24.160  6.5000 21.728  7.1347 -0.000000      0.000000 
1 1 1 -17 0  15 o 11.513  4.5026 46.315    37.382  64.497    52.362  27.415    53.385  13.029  6.6635 9.9970  6.0572 -0.000000      0.000000 
1 1 1 -17 0  16 o 22.020  4.2399 159.677   44.179  69.234    62.952  247.447   62.015  13.346  7.1709 30.694  4.5259 -0.000000      0.000000 
1 1 1 -17 0  17 o 11.670  4.6457 51.146    39.378  47.143    56.057  55.045    55.328  11.359  6.5147 11.981  6.6247 -0.000000      0.000000 
1 1 1 -17 0  18 f 16.814  4.1655 92.006    38.560  29.056    52.154  167.908   57.268  9.8026  5.9624 23.826  5.8185 -0.000000      0.000000 
1 1 1 -17 0  19 o 10.973  4.2221 32.123    37.736  -22.4650  53.307  86.955    53.427  7.2245  4.9362 14.721  6.8511 -0.000000      0.000000 
1 1 1 -17 0  20 o 7.3231  5.0242 -22.9436  56.491  -22.9436  56.491  0.0000    0.0000  7.3231  5.0242 7.3231  5.0242 -0.000000      0.000000 
1 1 1 -17 0  21 o 8.5896  3.8956 18.073    35.740  24.758    54.642  13.075    47.247  9.0780  5.7716 8.1013  5.2336 -0.000000      0.000000 
1 1 1 -17 0  22 o 8.7876  3.9479 26.769    36.372  34.716    49.444  17.398    53.693  9.2006  5.6928 8.3745  5.4713 -0.000000      0.000000 
1 1 1 -17 1  1  f 9.6758  2.9643 -0.4727   25.303  4.5847    35.455  -5.7222   36.122  9.9691  4.2462 9.3824  4.1373 0.5867891      5.928533 
1 1 1 -17 1  2  o 18.368  3.2283 89.466    28.167  84.386    39.409  94.771    40.274  17.823  4.6043 18.912  4.5262 -1.088655      6.456510 
1 1 1 -17 1  3  o 18.562  3.2420 90.326    28.504  82.496    38.892  99.412    41.897  17.699  4.5749 19.426  4.5950 -1.726339      6.484091 
1 1 1 -17 1  4  o 11.465  3.2290 18.898    26.699  10.394    37.364  27.770    38.164  10.734  4.4512 12.197  4.6790 -1.463288      6.458027 
1 1 1 -17 1  5  o 16.737  3.1543 72.461    26.977  102.440   37.944  41.819    38.362  19.953  4.1242 13.520  4.7739 6.433788       6.308657 
1 1 1 -17 1  6  o 13.495  3.3343 41.397    26.657  50.912    37.883  32.065    37.517  14.420  4.7514 12.570  4.6793 1.850312       6.668673 
1 1 1 -17 1  7  o 8.8540  2.8021 -18.9656  25.155  3.2109    35.830  -40.5212  35.325  10.078  4.2799 7.6304  3.6180 2.447203       5.604268 
1 1 1 -17 1  8  o 15.122  3.4669 56.458    28.681  63.324    40.673  49.667    40.449  15.808  4.8939 14.436  4.9120 1.372595       6.933853 
1 1 1 -17 1  9  o 14.023  3.2516 39.523    28.141  2.4680    38.741  80.910    40.944  10.398  4.4339 17.648  4.7572 -7.250520      6.503125 
1 1 1 -17 1  10 o 10.465  3.0647 -0.8918   27.443  30.672    37.446  -37.5152  40.335  12.447  4.6667 8.4838  3.9739 3.963240       6.129389 
1 1 1 -17 1  11 o 17.681  3.3839 78.736    30.894  119.464   45.217  43.078    42.309  21.463  4.5588 13.900  5.0021 7.563687       6.767841 
1 1 1 -17 1  12 o 15.689  3.4155 63.114    28.155  68.821    38.396  56.478    41.408  16.294  4.6891 15.084  4.9674 1.210321       6.830955 
1 1 1 -17 1  13 o 11.099  3.1025 18.124    24.852  29.931    33.456  3.5880    37.121  11.982  4.4270 10.215  4.3477 1.767295       6.204945 
1 1 1 -17 1  14 o 15.670  3.1314 59.187    27.966  13.426    39.171  106.758   39.938  11.109  4.5777 20.231  4.2739 -9.121753      6.262712 
1 1 1 -17 1  15 o 16.012  3.2794 67.044    27.045  49.286    37.768  85.735    38.747  14.065  4.7466 17.958  4.5263 -3.893845      6.558774 
1 1 1 -17 1  16 o 17.993  3.2040 87.666    27.628  75.241    40.273  98.713    37.972  16.698  4.8014 19.288  4.2438 -2.589739      6.408073 
1 1 1 -17 1  17 o 13.430  3.1479 40.814    26.753  76.760    37.217  2.3755    38.485  16.777  4.5411 10.083  4.3608 6.694561       6.295839 
1 1 1 -17 1  18 o 9.9627  2.9375 4.0253    24.870  -23.1215  35.580  29.962    34.778  8.2154  3.8091 11.710  4.4727 -3.494480      5.874912 
1 1 1 -17 1  19 o 18.650  3.2784 99.774    29.030  95.819    40.409  103.993   41.732  18.261  4.6331 19.038  4.6394 -0.7763195     6.556712 
1 1 1 -17 1  20 o 8.1896  3.9893 -65.7772  50.205  -65.7772  50.205  0.0000    0.0000  8.1896  3.9893 ?       ?      ?              ?        
1 1 1 -17 1  21 o 10.626  3.1662 4.3193    29.315  57.470    45.815  -32.5266  38.146  13.499  5.1390 7.7534  3.6999 5.745810       6.332340 
1 1 1 -17 1  22 o 8.9286  2.8339 4.0415    25.091  6.1425    34.926  1.8006    36.070  9.0030  4.0136 8.8541  4.0019 0.1488371      5.667814 
1 1 1 -17 2  1  o 18.284  3.1601 89.511    27.377  81.231    38.694  97.810    38.739  17.388  4.5969 19.180  4.3374 -1.791925      6.320119 
1 1 1 -17 2  2  o 15.335  3.4406 60.829    28.240  56.764    38.941  65.338    41.013  14.876  4.8125 15.795  4.9184 -0.9186897     6.881171 
1 1 1 -17 2  3  o 14.494  3.3619 52.447    27.015  60.814    38.115  44.000    38.297  15.347  4.7352 13.641  4.7735 1.706465       6.723757 
1 1 1 -17 2  4  o 14.431  3.2903 50.817    26.835  29.780    38.444  70.807    37.474  12.388  4.7095 16.474  4.5962 -4.085817      6.580629 
1 1 1 -17 2  5  o 20.094  3.0961 104.726   28.827  105.052   40.659  104.395   40.878  20.131  4.3615 20.057  4.3954 0.7448006E-01  6.192157 
1 1 1 -17 2  6  o 22.462  2.7625 126.722   28.961  131.542   40.902  121.876   41.014  23.088  3.7152 21.836  4.0893 1.252232       5.524912 
1 1 1 -17 2  7  o 14.027  3.1813 40.255    27.466  0.8464    38.110  82.844    39.619  10.204  4.3756 17.850  4.6191 -7.646085      6.362545 
1 1 1 -17 2  8  o 9.8064  3.0332 -5.9542   27.029  0.0265    38.320  -11.8756  38.130  10.180  4.3772 9.4324  4.2002 0.7479715      6.066402 
1 1 1 -17 2  9  o 12.491  3.3244 30.517    26.932  29.076    37.834  31.998    38.348  12.340  4.6766 12.642  4.7260 -0.3023281     6.648712 
1 1 1 -17 2  10 o 18.772  3.3426 91.882    29.894  89.915    41.681  93.966    42.899  18.570  4.7022 18.973  4.7519 -0.4024181     6.685166 
1 1 1 -17 2  11 o 20.991  3.1903 114.325   30.992  120.940   43.977  107.798   43.681  21.637  4.4120 20.345  4.6094 1.292316       6.380561 
1 1 1 -17 2  12 o 14.808  3.2913 52.042    27.250  27.115    37.350  80.413    39.846  12.082  4.6303 17.533  4.6789 -5.450878      6.582694 
1 1 1 -17 2  13 o 19.629  3.0585 99.975    28.799  67.152    40.600  133.216   40.857  16.089  4.8725 23.168  3.6982 -7.079657      6.117027 
1 1 1 -17 2  14 o 21.692  2.9136 121.991   29.210  93.454    41.432  150.193   41.188  18.784  4.6504 24.599  3.5113 -5.815737      5.827106 
1 1 1 -17 2  15 o 18.070  3.1750 86.452    27.281  76.798    37.610  97.172    39.632  16.991  4.5508 19.148  4.4286 -2.157387      6.349995 
1 1 1 -17 2  16 o 20.055  3.0167 106.712   27.957  103.477   38.993  110.134   40.106  19.735  4.2678 20.376  4.2646 -0.6407566     6.033332 
1 1 1 -17 2  17 o 15.917  3.3414 69.423    27.299  75.182    37.470  62.909    39.852  16.580  4.5853 15.255  4.8615 1.325292       6.682760 
1 1 1 -17 2  18 o 13.280  3.2397 44.572    25.976  63.378    36.290  24.813    37.198  15.124  4.6125 11.436  4.5505 3.688107       6.479399 
1 1 1 -17 2  19 o 13.424  3.1777 44.062    26.350  12.278    36.226  79.772    38.398  10.236  4.3229 16.613  4.6588 -6.376605      6.355423 
1 1 1 -17 2  20 o 10.455  3.3272 -26.0638  37.905  -86.4593  52.245  41.065    55.080  7.8689  3.8807 13.040  5.4057 -5.171383      6.654460 
1 1 1 -17 2  21 o 13.062  3.1649 11.601    30.827  122.592   49.940  -56.7267  39.183  19.061  5.3015 7.0626  3.4583 11.99890       6.329732 
1 1 1 -17 2  22 o 7.1707  2.4727 -42.7535  26.371  -40.5531  42.716  -44.1086  33.523  7.7282  3.7450 6.6132  3.2298 1.115006       4.945368 
1 1 1 -17 3  1  o 10.245  3.0599 6.3353    25.784  -1.7954   35.513  15.400    37.498  9.5307  4.1551 10.959  4.4931 -1.428820      6.119864 
1 1 1 -17 3  2  o 8.7280  2.7953 -16.3417  25.053  -21.1828  34.698  -11.0694  36.210  8.3475  3.8310 9.1085  4.0718 -0.7610149     5.590688 
1 1 1 -17 3  3  f 13.582  3.3255 44.109    26.310  48.382    36.945  39.711    37.477  13.997  4.6948 13.166  4.7111 0.8310766      6.650946 
1 1 1 -17 3  4  o 13.951  3.2272 44.594    26.852  73.713    37.665  14.499    38.291  16.778  4.5797 11.125  4.5483 5.652800       6.454460 
1 1 1 -17 3  5  o 13.497  3.3457 42.100    26.625  45.857    38.276  38.579    37.062  13.887  4.7771 13.106  4.6854 0.7803326      6.691317 
1 1 1 -17 3  6  o 23.340  2.8126 137.753   30.285  114.109   42.442  162.280   43.228  21.007  4.3789 25.673  3.5310 -4.666914      5.625199 
1 1 1 -17 3  7  o 18.739  3.2661 92.711    29.536  67.581    42.808  115.546   40.806  16.257  5.0187 21.221  4.1812 -4.963457      6.532187 
1 1 1 -17 3  8  o 18.816  3.3616 91.813    30.839  64.903    42.797  120.880   44.478  15.998  5.0312 21.635  4.4596 -5.637012      6.723131 
1 1 1 -17 3  9  o 24.450  2.7509 150.705   31.044  171.266   43.680  129.719   44.130  26.409  3.4685 22.492  4.2708 3.917685       5.501860 
1 1 1 -17 3  10 o 21.584  3.1505 120.369   31.352  112.990   43.825  128.105   44.870  20.866  4.5341 22.302  4.3755 -1.435814      6.301071 
1 1 1 -17 3  11 o 25.124  2.7451 156.526   32.866  163.716   46.732  149.489   46.232  25.712  3.8115 24.536  3.9515 1.176670       5.490174 
1 1 1 -17 3  12 o 14.722  3.1387 53.839    25.854  81.543    35.583  22.857    37.629  17.708  4.2648 11.735  4.6061 5.972431       6.277318 
1 1 1 -17 3  13 o 14.242  3.2769 47.273    27.180  75.288    38.931  20.632    37.964  16.928  4.6707 11.557  4.5976 5.371384       6.553852 
1 1 1 -17 3  14 o 9.5858  2.8711 -10.7722  25.260  -47.7038  35.572  26.792    35.875  7.3328  3.5189 11.839  4.5378 -4.506077      5.742284 
1 1 1 -17 3  15 o 11.309  2.9920 16.288    25.259  50.945    34.220  -25.1930  37.438  14.092  4.5064 8.5262  3.9370 5.565861       5.983963 
1 1 1 -17 3  16 o 11.762  3.3228 22.227    28.907  0.4082    45.957  36.511    37.184  10.846  4.7278 12.678  4.6702 -1.831254      6.645513 
1 1 1 -17 3  17 o 11.456  3.1725 22.622    25.885  6.7187    36.050  39.548    37.192  10.066  4.2845 12.846  4.6800 -2.779664      6.344973 
1 1 1 -17 3  18 o 10.584  2.9380 10.460    24.283  -22.4630  33.803  45.566    34.905  7.9826  3.7053 13.185  4.5604 -5.202409      5.875962 
1 1 1 -17 3  19 o 9.2026  2.8240 -7.9625   24.158  -33.7876  32.135  25.603    36.635  7.1553  3.4093 11.250  4.5029 -4.094640      5.647947 
1 1 1 -17 3  20 o 7.7966  2.7089 -79.8930  35.362  -53.3693  47.411  -113.1505 53.089  8.2160  3.9726 7.3771  3.6838 0.8389649      5.417745 
1 1 1 -17 3  21 o 10.007  3.0700 -2.2676   31.220  -63.8201  47.843  43.379    41.200  7.7759  3.8105 12.238  4.8145 -4.462631      6.140008 
1 1 1 -17 3  22 o 8.0352  2.5950 -7.7540   22.881  10.384    31.567  -27.8310  33.212  8.9363  3.9061 7.1340  3.4173 1.802207       5.189972 
1 1 1 -17 4  1  o 10.455  3.0798 9.3833    25.969  22.045    35.764  -4.7381   37.769  11.295  4.4722 9.6144  4.2356 1.680449       6.159607 
1 1 1 -17 4  2  o 12.574  3.0915 29.115    26.201  66.496    36.514  -10.5614  37.618  15.839  4.5770 9.3104  4.1570 6.528110       6.182952 
1 1 1 -17 4  3  o 15.403  3.3828 60.753    27.886  46.075    38.804  76.430    40.102  13.830  4.8069 16.977  4.7610 -3.146850      6.765639 
1 1 1 -17 4  4  o 18.549  3.1440 90.673    28.426  126.472   40.495  55.898    39.912  22.200  3.9712 14.898  4.8754 7.301307       6.288082 
1 1 1 -17 4  5  o 12.480  3.2543 31.971    25.921  20.864    36.860  42.837    36.458  11.489  4.5430 13.471  4.6607 -1.981880      6.508501 
1 1 1 -17 4  6  o 17.799  3.2938 82.544    28.962  58.612    40.607  107.323   41.319  15.262  4.9120 20.336  4.3897 -5.073824      6.587603 
1 1 1 -17 4  7  o 12.421  3.3333 26.997    28.376  5.1545    41.532  46.119    38.861  10.877  4.6130 13.965  4.8129 -3.087833      6.666676 
1 1 1 -17 4  8  o 12.136  3.2910 21.406    28.159  47.472    40.525  -2.9271   39.155  14.192  4.9136 10.081  4.3793 4.110330       6.581930 
1 1 1 -17 4  9  o 13.726  3.7317 26.559    32.549  64.053    59.266  10.365    38.949  16.512  5.9226 10.941  4.5415 5.570311       7.463386 
1 1 1 -17 4  10 o 11.911  3.5482 10.641    32.943  6.3001    56.866  12.833    40.416  12.550  5.3623 11.273  4.6481 1.277498       7.096409 
1 1 1 -17 4  11 o 15.832  3.5470 63.467    30.172  73.111    43.378  54.428    41.995  16.772  5.0269 14.893  5.0053 1.878182       7.093903 
1 1 1 -17 4  12 o 12.642  3.2424 34.089    26.104  48.471    34.482  14.781    39.954  13.956  4.5299 11.328  4.6403 2.628572       6.484793 
1 1 1 -17 4  13 o 18.028  3.1599 83.966    27.619  115.010   40.843  57.809    37.490  21.043  4.2172 15.013  4.7069 6.030150       6.319790 
1 1 1 -17 4  14 f 13.304  3.2604 39.463    26.714  15.562    37.952  62.935    37.609  11.101  4.5321 15.506  4.6882 -4.404545      6.520720 
1 1 1 -17 4  15 o 14.239  3.2230 51.721    25.264  65.651    35.596  37.582    35.862  15.721  4.5122 12.756  4.6034 2.964418       6.446032 
1 1 1 -17 4  16 o 9.0961  2.8236 -11.7455  24.461  -33.9803  33.173  14.751    36.213  7.4601  3.5281 10.732  4.4095 -3.272060      5.647213 
1 1 1 -17 4  17 o 13.545  3.2823 47.065    25.438  42.582    34.095  52.694    38.204  12.966  4.5059 14.125  4.7739 -1.159624      6.564594 
1 1 1 -17 4  18 o 13.163  3.2316 41.601    25.942  19.596    35.019  68.364    38.619  10.776  4.3708 15.551  4.7612 -4.775486      6.463142 
1 1 1 -17 4  19 o 10.099  3.0416 10.939    25.481  9.2445    33.628  13.223    39.046  9.7031  4.1341 10.495  4.4627 -0.7915468     6.083294 
1 1 1 -17 4  20 o 8.5744  2.8123 -23.5495  29.019  4.6765    34.899  -86.7930  52.238  9.3394  4.0941 7.8094  3.8568 1.529938       5.624614 
1 1 1 -17 4  21 o 9.2707  3.0929 -20.5600  35.037  -23.5371  45.695  -16.3130  54.578  8.7800  4.1488 9.7613  4.5883 -0.9812651     6.185855 
1 1 1 -17 4  22 o 10.925  3.1078 35.422    24.931  39.872    33.361  29.794    37.520  11.285  4.3627 10.565  4.4272 0.7206888      6.215507 
1 1 1 -17 5  1  o 10.243  3.2059 -6.7837   31.333  -30.9836  50.210  8.6509    40.099  9.7849  4.5327 10.700  4.5351 -0.9154720     6.411883 
1 1 1 -17 5  2  o 12.678  3.5503 27.321    31.464  39.940    49.429  18.725    40.797  13.804  5.3175 11.552  4.7055 2.251870       7.100544 
1 1 1 -17 5  3  o 27.353  2.7325 194.340   32.958  264.893   47.164  127.008   46.075  32.789  3.0165 21.918  4.5570 10.87022       5.464913 
1 1 1 -17 5  4  o 10.940  3.1019 16.019    25.034  4.3603    35.815  27.158    35.006  10.070  4.2778 11.810  4.4930 -1.740262      6.203746 
1 1 1 -17 5  5  o 11.001  3.0547 11.617    25.756  -20.2839  37.262  40.802    35.640  8.8053  4.0141 13.196  4.6057 -4.390932      6.109494 
1 1 1 -17 5  6  o 14.597  3.3770 51.810    27.773  34.730    39.040  69.310    39.517  12.873  4.7770 16.321  4.7745 -3.448399      6.753939 
1 1 1 -17 5  7  o 14.480  3.3052 48.372    28.469  14.259    40.817  80.687    39.726  11.403  4.6828 17.557  4.6656 -6.153577      6.610305 
1 1 1 -17 5  8  o 12.221  3.3073 25.585    27.732  8.1595    39.479  42.560    38.965  10.830  4.5399 13.612  4.8108 -2.782322      6.614693 
1 1 1 -17 5  9  o 12.111  3.2925 22.195    27.920  0.7018    38.619  45.729    40.411  10.227  4.3956 13.994  4.9032 -3.766951      6.585036 
1 1 1 -17 5  10 o 23.446  2.9534 139.375   32.176  158.648   46.364  121.470   44.689  25.275  3.8469 21.617  4.4824 3.657343       5.906832 
1 1 1 -17 5  11 o 17.091  3.3118 77.178    28.674  52.781    41.780  98.904    39.426  14.698  4.9922 19.484  4.3532 -4.785615      6.623641 
1 1 1 -17 5  12 o 14.724  3.3273 55.056    26.321  56.973    35.258  52.643    39.560  14.888  4.5478 14.560  4.8582 0.3282385      6.654669 
1 1 1 -17 5  13 o 9.1122  2.8372 -14.0172  24.932  11.797    36.336  -36.9831  34.273  10.660  4.4025 7.5644  3.5801 3.095705       5.674409 
1 1 1 -17 5  14 o 19.004  3.2313 96.579    29.008  106.843   40.517  85.786    41.548  20.123  4.3494 17.885  4.7801 2.237434       6.462669 
1 1 1 -17 5  15 o 8.6486  2.7416 -11.5579  23.414  -17.9407  32.200  -4.3971   34.107  8.1156  3.7120 9.1816  4.0356 -1.066065      5.483134 
1 1 1 -17 5  16 o 12.068  3.1760 28.388    25.148  10.819    33.616  50.718    37.898  10.124  4.2121 14.012  4.7547 -3.888436      6.352056 
1 1 1 -17 5  17 o 12.902  3.2163 40.799    25.590  57.385    35.288  22.402    37.165  14.523  4.5687 11.281  4.5282 3.242060       6.432563 
1 1 1 -17 5  18 o 17.213  3.2087 82.307    27.242  59.176    36.682  110.756   40.681  14.530  4.6677 19.897  4.4042 -5.367033      6.417482 
1 1 1 -17 5  19 o 13.524  3.5579 51.179    31.367  29.635    53.011  62.785    38.909  12.435  5.2391 14.613  4.8153 -2.178456      7.115870 
1 1 1 -17 5  20 o 8.9384  2.9258 -12.4669  28.275  -6.9597   34.488  -23.7584  49.382  8.5632  3.8875 9.3136  4.3735 -0.7503328     5.851542 
1 1 1 -17 5  21 o 18.249  4.1742 128.868   41.347  125.250   56.105  133.169   61.171  18.179  5.7656 18.319  6.0377 -0.1403828     8.348474 
1 1 1 -17 6  1  o 11.789  3.3259 16.175    31.784  -38.4465  51.593  49.585    40.351  9.6112  4.4995 13.967  4.8992 -4.355484      6.651859 
1 1 1 -17 6  2  o 13.013  4.8991 37.150    41.352  0.0000    0.0000  37.150    41.352  ?       ?      13.013  4.8991 ?              ?        
1 1 1 -17 6  3  o 10.674  2.7453 -18.8964  25.897  -102.3034 36.863  62.379    36.389  5.9680  2.9932 15.380  4.6029 -9.411795      5.490530 
1 1 1 -17 6  4  o 15.659  3.2066 62.962    27.069  32.315    38.450  93.078    38.115  12.520  4.7218 18.798  4.3399 -6.278511      6.413295 
1 1 1 -17 6  5  o 13.838  3.2841 43.286    26.917  69.977    39.281  19.660    36.958  16.322  4.7560 11.354  4.5301 4.968669       6.568247 
1 1 1 -17 6  6  o 15.395  3.4416 60.683    28.318  64.298    40.054  57.071    40.041  15.765  4.8525 15.026  4.8817 0.7396202      6.883134 
1 1 1 -17 6  7  o 20.574  3.1241 112.428   30.321  78.886    44.830  140.709   41.164  17.318  5.0909 23.831  3.6224 -6.513170      6.248111 
1 1 1 -17 6  8  o 13.291  3.4290 37.464    28.724  51.174    40.774  23.957    40.472  14.501  4.9317 12.081  4.7657 2.419704       6.858099 
1 1 1 -17 6  9  o 13.465  3.3162 34.727    28.595  2.1011    39.307  71.405    41.677  10.382  4.4477 16.548  4.9200 -6.166044      6.632361 
1 1 1 -17 6  10 f 20.776  3.2403 113.109   31.238  116.314   44.636  110.033   43.732  21.073  4.5732 20.479  4.5916 0.5939827      6.480505 
1 1 1 -17 6  11 o 12.408  3.3316 29.879    27.224  36.923    39.657  23.602    37.439  13.075  4.8220 11.740  4.5984 1.334300       6.663108 
1 1 1 -17 6  12 o 10.998  3.0060 13.989    24.459  42.461    34.700  -14.1274  34.483  13.274  4.5494 8.7224  3.9303 4.551413       6.012016 
1 1 1 -17 6  13 o 15.538  3.3945 63.189    27.683  62.321    39.742  64.007    38.584  15.458  4.8462 15.618  4.7545 -0.1603384     6.789007 
1 1 1 -17 6  14 o 14.164  3.3879 50.225    27.353  42.344    38.329  58.404    39.046  13.355  4.7658 14.972  4.8164 -1.616077      6.775767 
1 1 1 -17 6  15 o 11.840  3.1833 27.226    25.776  43.025    35.160  8.8692    37.900  13.186  4.5761 10.495  4.4264 2.690694       6.366609 
1 1 1 -17 6  16 o 10.713  2.9899 9.8082    25.451  43.971    35.354  -26.9382  36.667  13.189  4.5881 8.2367  3.8352 4.952220       5.979897 
1 1 1 -17 6  17 f 15.625  3.3543 68.361    27.165  68.109    37.452  68.639    39.463  15.610  4.6691 15.639  4.8171 -0.2901268E-01 6.708577 
1 1 1 -17 6  18 o 9.6992  3.0117 0.6817    24.878  -4.7648   29.955  12.789    44.661  8.3653  3.7241 11.033  4.7341 -2.667787      6.023316 
1 1 1 -17 6  19 o 11.752  3.4295 27.488    32.077  1.9349    52.448  42.757    40.543  10.838  4.8686 12.667  4.8313 -1.828875      6.858966 
1 1 1 -17 6  20 o 7.2733  2.4746 -37.9537  25.210  -32.5274  33.887  -44.6791  37.725  7.2549  3.4690 7.2916  3.5300 -0.3668261E-01 4.949214 
1 1 1 -17 6  21 o 11.050  3.4932 20.380    37.333  6.3696    49.345  39.134    57.091  10.110  4.6129 11.991  5.2469 -1.881131      6.986305 
1 1 1 -17 7  1  o 10.103  3.0072 2.4201    26.645  28.315    35.418  -31.3450  40.443  11.679  4.5006 8.5278  3.9896 3.151002       6.014314 
1 1 1 -17 7  2  o 9.5709  2.9398 -10.5296  25.909  -34.7458  34.342  21.466    39.474  7.5948  3.5912 11.547  4.6556 -3.952184      5.879696 
1 1 1 -17 7  3  o 11.501  3.2744 20.300    27.560  16.570    37.977  24.450    40.059  11.100  4.5329 11.901  4.7265 -0.8012524     6.548790 
1 1 1 -17 7  4  o 14.623  3.2827 54.446    26.597  35.324    38.065  72.688    37.179  12.719  4.7176 16.528  4.5661 -3.808519      6.565416 
1 1 1 -17 7  5  o 10.839  2.9747 8.5859    25.388  -32.2271  36.982  44.965    34.915  8.1598  3.8167 13.519  4.5639 -5.358943      5.949439 
1 1 1 -17 7  6  o 10.214  3.0588 2.1782    26.264  18.688    38.089  -12.7882  36.264  11.382  4.5787 9.0469  4.0573 2.334646       6.117689 
1 1 1 -17 7  7  o 13.089  3.6359 30.723    31.862  28.381    55.439  31.877    38.934  13.615  5.5074 12.564  4.7483 1.051052       7.271703 
1 1 1 -17 7  8  o 12.215  3.4882 11.697    30.651  48.206    52.917  -6.7365   37.601  14.838  5.5506 9.5928  4.2261 5.245005       6.976358 
1 1 1 -17 7  9  o 9.7097  3.0401 -8.6767   27.828  -8.2312   38.343  -9.1726   40.451  9.6014  4.2468 9.8180  4.3513 -0.2165890     6.080248 
1 1 1 -17 7  10 o 9.0912  2.8082 -42.1081  27.410  -107.2867 38.323  26.161    39.221  6.0823  3.0507 12.100  4.7156 -6.017708      5.616323 
1 1 1 -17 7  11 f 11.556  3.4360 11.340    31.223  12.699    39.146  8.9634    51.767  11.035  4.5644 12.077  5.1371 -1.042228      6.871984 
1 1 1 -17 7  12 o 9.5317  2.9455 -12.2940  27.834  17.660    33.871  -74.5801  48.843  10.833  4.3319 8.2308  3.9923 2.601709       5.890954 
1 1 1 -17 7  13 o 14.140  3.5433 45.530    29.295  34.699    37.056  63.580    47.836  12.576  4.6566 15.704  5.3418 -3.128327      7.086517 
1 1 1 -17 7  14 o 7.6203  2.5446 -46.8563  25.306  -11.3728  35.776  -82.3884  35.801  8.9780  4.0279 6.2627  3.1105 2.715295       5.089136 
1 1 1 -17 7  15 f 8.9943  2.8121 -6.6268   23.999  -16.9129  34.371  3.1590    33.525  8.4377  3.8500 9.5509  4.0999 -1.113136      5.624210 
1 1 1 -17 7  16 o 12.750  3.1533 38.950    25.632  61.018    34.048  10.084    38.940  14.945  4.4477 10.555  4.4711 4.389836       6.306602 
1 1 1 -17 7  17 o 16.411  3.2673 76.141    27.247  57.251    38.334  95.428    38.735  14.376  4.7816 18.446  4.4540 -4.070578      6.534692 
1 1 1 -17 7  18 o 11.602  2.7831 9.9742    24.262  -45.2311  32.636  78.181    36.276  6.7701  3.2789 16.434  4.4980 -9.663545      5.566283 
1 1 1 -17 7  19 o 13.761  3.8680 54.747    38.015  50.858    54.566  58.415    52.992  13.522  5.4660 14.001  5.4743 -0.4787855     7.735971 
1 1 1 -17 7  20 o 8.4648  2.7517 -10.1936  25.617  -1.6712   34.484  -20.6888  38.268  8.7306  3.9325 8.1991  3.8501 0.5314922      5.503440 
1 1 1 -17 7  21 o 10.773  3.3334 16.125    35.002  -26.6769  49.856  57.724    49.151  8.7717  4.1979 12.774  5.1793 -4.002563      6.666876 
1 1 1 -17 8  1  o 11.059  3.1892 15.885    28.011  36.225    36.976  -11.5055  42.909  12.421  4.6412 9.6963  4.3753 2.724638       6.378358 
1 1 1 -17 8  2  o 10.098  3.0836 3.5005    26.923  6.4619    35.316  -0.6083   41.599  9.9691  4.2418 10.226  4.4767 -0.2573395     6.167130 
1 1 1 -17 8  3  o 15.323  3.7122 63.286    33.836  79.682    40.289  24.039    62.334  17.093  4.7645 13.552  5.6940 3.541021       7.424434 
1 1 1 -17 8  4  o 15.192  3.8274 55.337    32.988  50.429    39.695  66.293    59.308  14.165  4.8653 16.219  5.9097 -2.054804      7.654787 
1 1 1 -17 8  5  o 12.444  3.5111 16.286    30.670  -2.6235   37.589  53.948    53.049  9.7746  4.2678 15.114  5.5765 -5.339134      7.022169 
1 1 1 -17 8  6  o 9.0755  2.8881 -14.6931  26.342  -6.6981   37.544  -22.4450  36.969  9.5423  4.2124 8.6087  3.9521 0.9336567      5.776160 
1 1 1 -17 8  7  o 18.079  3.2805 84.052    30.315  132.308   44.698  42.953    41.251  22.503  4.3226 13.654  4.9357 8.849130       6.560952 
1 1 1 -17 8  8  o 15.662  2.9878 50.400    29.781  126.450   42.704  -21.6058  41.553  22.042  4.2166 9.2811  4.2342 12.76075       5.975587 
1 1 1 -17 8  9  o 13.639  3.4880 42.526    29.184  37.760    40.836  47.501    41.725  13.176  4.8864 14.102  4.9788 -0.9260168     6.976048 
1 1 1 -17 8  10 f 16.930  3.4336 75.737    30.312  49.245    43.111  101.640   42.629  14.314  5.0601 19.546  4.6427 -5.231439      6.867238 
1 1 1 -17 8  11 o 8.6988  2.8097 -19.9465  25.901  -17.8892  38.093  -21.7154  35.322  8.9889  4.0827 8.4086  3.8613 0.5803242      5.619458 
1 1 1 -17 8  12 o 10.145  3.0351 4.6240    25.792  17.234    35.726  -9.1027   37.274  10.952  4.4244 9.3385  4.1560 1.613914       6.070218 
1 1 1 -17 8  13 f 7.5015  2.5216 -40.8718  24.751  -27.8414  34.900  -54.0576  35.107  8.0101  3.7337 6.9928  3.3902 1.017318       5.043164 
1 1 1 -17 8  14 o 8.3659  2.7598 -30.4116  27.197  -40.7070  39.558  -21.1821  37.454  8.0801  3.8305 8.6516  3.9741 -0.5715265     5.519670 
1 1 1 -17 8  15 o 14.149  3.6977 48.547    31.695  53.659    54.906  45.992    38.815  14.797  5.6275 13.502  4.7983 1.295023       7.395457 
1 1 1 -17 8  16 o 11.044  3.3437 9.2207    30.419  21.918    49.927  1.7246    38.361  12.194  5.1083 9.8936  4.3158 2.300574       6.687339 
1 1 1 -17 8  17 o 11.193  3.1227 23.439    25.305  40.486    36.197  7.1434    35.390  12.576  4.6116 9.8090  4.2117 2.767340       6.245364 
1 1 1 -17 8  18 o 9.1138  2.7842 -2.8083   23.779  -31.1859  34.025  24.283    33.245  7.4655  3.5431 10.762  4.2958 -3.296529      5.568386 
1 1 1 -17 8  19 o 9.4203  3.0942 -15.2828  33.238  -20.5974  50.794  -11.3031  43.955  9.5367  4.4646 9.3039  4.2854 0.2328024      6.188494 
1 1 1 -17 8  20 o 12.955  3.1296 45.939    27.668  -0.9256   39.261  92.175    38.997  9.1245  4.1445 16.785  4.6906 -7.660807      6.259290 
1 1 1 -17 9  1  o 9.7540  3.0498 -2.1048   27.940  4.6692    36.911  -11.1954  42.759  9.8829  4.2725 9.6252  4.3531 0.2576990      6.099536 
1 1 1 -17 9  2  o 14.518  3.5135 56.537    29.201  57.084    39.395  55.871    43.503  14.533  4.8480 14.503  5.0869 0.2991390E-01  7.027078 
1 1 1 -17 9  3  o 12.030  3.3626 27.407    28.596  31.555    39.235  22.707    41.766  12.279  4.7355 11.782  4.7753 0.4968281      6.725159 
1 1 1 -17 9  4  o 13.030  3.1844 33.971    27.121  -2.2752   37.854  72.199    38.875  9.7527  4.2699 16.308  4.7255 -6.555490      6.368825 
1 1 1 -17 9  5  o 15.172  3.0627 51.281    28.352  111.698   41.022  -3.9670   39.229  20.492  4.3335 9.8514  4.3290 10.64084       6.125319 
1 1 1 -17 9  6  f 11.478  3.2403 21.221    26.866  14.581    39.564  26.902    36.598  11.130  4.5950 11.826  4.5700 -0.6955872     6.480692 
1 1 1 -17 9  7  o 19.927  3.1739 104.547   30.736  145.156   44.240  66.654    42.735  23.969  3.8705 15.885  5.0313 8.084561       6.347846 
1 1 1 -17 9  8  o 16.159  3.4818 69.712    29.879  52.222    44.178  84.456    40.563  14.575  5.1255 17.744  4.7140 -3.169182      6.963669 
1 1 1 -17 9  9  o 12.752  3.3909 27.279    29.711  -0.1910   40.414  59.589    43.830  10.267  4.4546 15.238  5.1135 -4.970555      6.781720 
1 1 1 -17 9  10 o 22.135  2.9831 127.874   30.542  93.397    42.397  165.066   44.035  18.618  4.7578 25.652  3.6000 -7.033800      5.966230 
1 1 1 -17 9  11 o 11.492  3.2443 15.360    28.285  41.795    40.599  -9.5714   39.428  13.412  4.8891 9.5718  4.2660 3.840544       6.488645 
1 1 1 -17 9  12 o 12.230  3.2833 29.720    26.987  44.231    38.145  15.179    38.185  13.466  4.7598 10.993  4.5237 2.472547       6.566513 
1 1 1 -17 9  13 o 10.520  3.1101 7.3047    27.223  26.787    37.062  -15.5225  40.118  11.761  4.5838 9.2784  4.2046 2.482463       6.220110 
1 1 1 -17 9  14 o 10.778  3.1007 14.183    25.813  -3.2526   36.316  31.984    36.695  9.4418  4.1567 12.114  4.6021 -2.671763      6.201451 
1 1 1 -17 9  15 o 12.826  3.3510 39.886    27.117  37.514    37.841  42.389    38.878  12.579  4.6962 13.073  4.7815 -0.4936171     6.701973 
1 1 1 -17 9  16 o 17.098  3.3073 82.858    27.894  69.276    38.069  98.603    40.988  15.591  4.7174 18.605  4.6367 -3.014204      6.614601 
1 1 1 -17 9  17 o 9.0820  2.8066 -7.0149   24.928  21.526    34.018  -40.1178  36.636  10.666  4.3143 7.4979  3.5909 3.168365       5.613212 
1 1 1 -17 9  18 o 7.8615  2.5950 -20.7147  24.013  -26.0221  35.121  -16.0557  32.905  7.7693  3.6608 7.9536  3.6791 -0.1843853     5.190082 
1 1 1 -17 9  19 o 12.526  3.4212 41.945    33.633  75.719    42.189  -16.9449  55.710  15.132  5.0155 9.9205  4.6543 5.211196       6.842340 
1 1 1 -17 9  20 o 7.3607  2.4783 -41.1787  25.511  -89.6872  37.080  2.4224    35.154  5.8976  2.9639 8.8237  3.9729 -2.926131      4.956632 
1 1 1 -17 10 1  o 13.147  3.3100 34.108    29.253  -4.2926   38.945  83.826    44.314  9.4832  4.2322 16.810  5.0904 -7.327278      6.619962 
1 1 1 -17 10 2  o 15.366  3.5739 66.341    30.161  63.035    40.361  70.522    45.390  15.005  4.9024 15.726  5.2018 -0.7209530     7.147853 
1 1 1 -17 10 3  o 10.267  3.0855 7.4459    26.722  17.929    36.490  -4.6774   39.240  10.871  4.4418 9.6625  4.2839 1.208932       6.171025 
1 1 1 -17 10 4  o 16.520  3.5637 79.759    32.848  102.003   40.202  35.087    56.972  19.348  4.4502 13.693  5.5672 5.655344       7.127303 
1 1 1 -17 10 5  o 8.7493  2.8808 -29.5641  28.258  -35.0968  35.984  -20.6631  45.642  7.8100  3.6877 9.6886  4.4268 -1.878614      5.761624 
1 1 1 -17 10 6  o 10.580  3.1157 10.348    26.200  21.115    38.316  0.8930    35.905  11.436  4.5952 9.7233  4.2087 1.712654       6.231319 
1 1 1 -17 10 7  o 23.511  2.8854 143.051   31.682  151.157   45.933  135.696   43.755  24.335  3.9583 22.687  4.1993 1.648399       5.770800 
1 1 1 -17 10 8  o 20.067  3.3453 109.294   31.505  102.970   45.276  115.230   43.867  19.422  4.8914 20.711  4.5648 -1.288111      6.690538 
1 1 1 -17 10 9  o 23.352  2.9373 141.570   32.043  135.464   44.683  148.033   45.977  22.629  4.2979 24.075  4.0049 -1.445961      5.874625 
1 1 1 -17 10 10 o 18.106  3.4866 89.719    30.907  86.776    43.078  92.841    44.367  17.811  4.9126 18.400  4.9488 -0.5888824     6.973155 
1 1 1 -17 10 11 o 9.7018  2.9929 -2.5578   26.425  -14.7730  38.369  8.4638    36.446  9.1086  4.1212 10.295  4.3412 -1.186305      5.985853 
1 1 1 -17 10 12 o 9.7304  2.9880 -2.2643   26.442  13.778    36.347  -20.3006  38.539  10.637  4.3988 8.8242  4.0452 1.812466       5.976078 
1 1 1 -17 10 13 o 14.990  3.4099 60.241    28.294  76.501    39.981  43.929    40.047  16.612  4.7861 13.368  4.8584 3.243884       6.819880 
1 1 1 -17 10 14 o 12.334  3.3343 33.656    27.472  26.364    38.481  41.237    39.233  11.679  4.6343 12.990  4.7951 -1.311149      6.668524 
1 1 1 -17 10 15 o 16.090  3.2356 72.146    28.750  31.446    41.016  111.460   40.311  12.147  4.7957 20.033  4.3450 -7.885960      6.471263 
1 1 1 -17 10 16 o 9.9389  2.9466 3.5768    25.718  33.621    35.533  -29.4769  37.271  11.852  4.5224 8.0262  3.7786 3.825377       5.893211 
1 1 1 -17 10 17 o 11.292  3.1301 28.709    24.861  18.062    34.663  39.987    35.675  10.334  4.2865 12.250  4.5624 -1.915177      6.260201 
1 1 1 -17 10 18 o 10.200  3.2116 2.9064    28.370  30.476    53.416  -7.9264   33.483  12.031  5.1702 8.3689  3.8113 3.661708       6.423140 
1 1 1 -17 10 19 o 9.1406  2.9998 -9.0204   30.492  -10.2151  38.816  -7.0947   49.278  8.6338  3.9945 9.6475  4.4765 -1.013681      5.999593 
1 1 1 -17 11 1  o 14.966  3.5516 65.450    29.995  53.020    40.390  80.737    44.790  13.676  4.8910 16.256  5.1511 -2.580088      7.103220 
1 1 1 -17 11 2  o 10.110  3.1187 4.3293    28.227  2.2567    38.251  6.8075    41.827  9.7949  4.2902 10.426  4.5277 -0.6311169     6.237438 
1 1 1 -17 11 3  o 11.175  3.2372 20.039    27.528  14.665    38.068  25.929    39.855  10.683  4.4667 11.666  4.6870 -0.9828987     6.474493 
1 1 1 -17 11 4  f 11.476  3.2331 22.663    27.366  38.257    37.822  5.5282    39.647  12.652  4.7005 10.300  4.4404 2.352190       6.466210 
1 1 1 -17 11 5  o 12.481  3.2443 33.774    26.987  56.127    37.058  8.5361    39.377  14.446  4.6965 10.517  4.4771 3.928459       6.488543 
1 1 1 -17 11 6  o 9.1351  2.8618 -11.9839  25.369  11.592    37.467  -31.9427  34.473  10.563  4.4251 7.7071  3.6301 2.855990       5.723571 
1 1 1 -17 11 7  o 16.760  3.3873 76.197    28.922  97.258    42.163  57.479    39.748  18.805  4.7117 14.715  4.8678 4.090256       6.774619 
1 1 1 -17 11 8  o 29.333  2.3531 217.825   32.651  189.502   46.485  245.406   45.871  27.324  3.5677 31.342  3.0692 -4.018259      4.706214 
1 1 1 -17 11 9  o 27.482  2.6532 193.931   33.065  143.812   45.067  252.361   48.660  23.256  4.2192 31.709  3.2182 -8.452711      5.306484 
1 1 1 -17 11 10 o 14.321  3.3484 51.743    28.130  77.104    39.706  26.187    39.859  16.742  4.7523 11.899  4.7182 4.842984       6.696718 
1 1 1 -17 11 11 o 10.419  3.1821 1.9631    28.503  -7.9007   36.928  16.501    44.831  9.2450  4.1239 11.593  4.8472 -2.348198      6.364125 
1 1 1 -17 11 12 o 11.871  3.4578 21.914    30.565  22.303    37.932  21.196    51.611  11.357  4.5690 12.386  5.1914 -1.029285      6.915666 
1 1 1 -17 11 13 o 14.189  3.4957 52.403    33.035  82.078    40.750  -4.4890   56.423  17.033  4.8073 11.346  5.0765 5.687603       6.991474 
1 1 1 -17 11 14 o 13.356  3.4139 46.463    27.955  51.432    39.946  41.694    39.136  13.816  4.8723 12.896  4.7834 0.9202366      6.827890 
1 1 1 -17 11 15 f 11.369  3.2395 25.076    27.221  33.456    38.241  16.468    38.758  12.002  4.6621 10.735  4.4991 1.267282       6.479005 
1 1 1 -17 11 16 o 17.156  3.3721 88.838    29.091  70.977    41.534  106.039   40.759  15.311  4.9717 19.001  4.5571 -3.690827      6.744250 
1 1 1 -17 11 17 o 8.9651  2.8493 -2.9480   25.432  -1.6610   36.582  -4.1518   35.380  9.0982  4.0781 8.8320  3.9803 0.2661896      5.698531 
1 1 1 -17 11 18 o 10.756  3.2131 23.478    28.851  6.9946    45.225  34.789    37.464  10.095  4.5290 11.416  4.5591 -1.320358      6.426282 
1 1 1 -17 11 19 o 10.500  3.1535 24.958    27.477  35.861    40.939  16.021    37.066  11.250  4.6618 9.7508  4.2482 1.499319       6.307076 
1 1 1 -17 12 1  o 13.912  3.3449 56.272    28.922  83.959    39.400  23.919    42.591  16.571  4.7445 11.253  4.7163 5.317516       6.689823 
1 1 1 -17 12 2  o 9.9840  3.0661 5.5012    26.955  -3.6442   35.634  17.733    41.210  9.0511  4.0432 10.917  4.6105 -1.865721      6.132236 
1 1 1 -17 12 3  o 12.981  3.3437 42.498    27.534  25.670    38.143  60.807    39.786  11.382  4.5808 14.579  4.8721 -3.197498      6.687371 
1 1 1 -17 12 4  o 10.560  3.1280 13.764    26.612  20.689    37.487  6.7288    37.786  11.038  4.5051 10.081  4.3407 0.9565344      6.255953 
1 1 1 -17 12 5  o 12.995  3.2847 40.468    27.099  17.835    38.365  63.004    38.282  10.963  4.5254 15.028  4.7622 -4.064019      6.569492 
1 1 1 -17 12 6  o 9.5515  2.9568 -0.4727   25.693  -3.9451   37.042  2.7472    35.669  9.4239  4.1709 9.6791  4.1922 -0.2552271     5.913663 
1 1 1 -17 12 7  o 9.2326  2.7661 -11.5850  24.727  -63.1583  37.239  29.089    33.071  6.9330  3.3899 11.532  4.3719 -4.599048      5.532147 
1 1 1 -17 12 8  f 16.772  3.2856 77.771    28.261  51.444    39.757  104.665   40.182  14.005  4.8657 19.539  4.4165 -5.534142      6.571183 
1 1 1 -17 12 9  o 16.914  2.9751 73.372    28.669  15.595    40.010  134.340   41.101  11.037  4.5938 22.792  3.7817 -11.75483      5.950215 
1 1 1 -17 12 10 o 9.6369  2.9202 -6.9954   26.019  27.130    37.107  -40.0041  36.495  11.652  4.5738 7.6216  3.6320 4.030531       5.840477 
1 1 1 -17 12 11 o 11.844  3.1712 25.941    26.866  -5.1053   39.088  53.739    36.987  9.5869  4.2618 14.101  4.6972 -4.514383      6.342415 
1 1 1 -17 12 12 o 12.762  3.2552 37.656    26.683  15.058    37.050  62.007    38.460  10.625  4.4213 14.899  4.7788 -4.274578      6.510387 
1 1 1 -17 12 13 o 13.665  3.3884 50.671    27.308  52.629    37.784  48.529    39.513  13.843  4.7472 13.487  4.8361 0.3553190      6.776721 
1 1 1 -17 12 14 o 11.263  3.1911 15.779    28.279  52.132    41.191  -16.6311  38.893  13.722  4.9359 8.8027  4.0458 4.919627       6.382152 
1 1 1 -17 12 15 o 8.9467  2.8568 -9.8242   26.266  6.1284    37.770  -24.7633  36.551  9.8285  4.2850 8.0649  3.7793 1.763556       5.713571 
1 1 1 -17 12 16 f 10.443  3.0795 16.181    26.613  35.660    36.696  -5.4302   38.653  11.760  4.5673 9.1257  4.1320 2.634126       6.159019 
1 1 1 -17 12 17 o 7.0961  2.3621 -46.1552  23.111  -108.7420 34.255  6.1394    31.312  5.2781  2.6756 8.9142  3.8936 -3.636125      4.724259 
1 1 1 -17 12 18 o 10.769  3.3834 8.6029    35.700  -26.8463  47.238  55.814    54.514  8.6611  4.1287 12.877  5.3612 -4.215571      6.766708 
1 1 1 -17 13 1  o 14.640  3.3006 60.685    28.296  25.441    37.341  108.212   43.363  10.829  4.4667 18.452  4.8606 -7.623046      6.601276 
1 1 1 -17 13 2  o 9.3185  2.8890 0.3012    25.570  19.842    35.108  -21.7771  37.317  10.424  4.3179 8.2134  3.8393 2.210139       5.777947 
1 1 1 -17 13 3  o 12.617  3.3325 42.155    27.133  50.673    38.621  33.854    38.127  13.371  4.7826 11.863  4.6421 1.507326       6.665028 
1 1 1 -17 13 4  o 9.1613  2.8647 -2.9453   24.788  -13.6727  33.802  9.5353    36.460  8.3114  3.8022 10.011  4.2860 -1.699792      5.729433 
1 1 1 -17 13 5  o 11.942  3.2381 33.069    26.020  40.468    36.572  25.485    37.027  12.579  4.6319 11.305  4.5262 1.273190       6.476223 
1 1 1 -17 13 6  o 12.457  3.1589 34.772    25.559  63.262    37.154  9.1778    35.215  14.949  4.6855 9.9652  4.2378 4.983589       6.317706 
1 1 1 -17 13 7  o 10.815  3.1068 18.866    25.551  5.5205    37.940  29.944    34.566  10.033  4.3345 11.597  4.4520 -1.563834      6.213574 
1 1 1 -17 13 8  o 9.9254  3.0067 6.2574    25.503  -0.9103   35.551  13.857    36.606  9.3727  4.1198 10.478  4.3804 -1.105249      6.013428 
1 1 1 -17 13 9  o 10.535  3.0756 14.955    25.579  26.522    34.480  0.7994    38.143  11.299  4.4165 9.7706  4.2817 1.528917       6.151270 
1 1 1 -17 13 10 o 8.2704  2.6589 -27.2706  24.636  -63.3818  34.578  9.9591    35.110  6.5113  3.2006 10.030  4.2468 -3.518235      5.317804 
1 1 1 -17 13 11 o 9.9416  2.9431 3.4654    25.397  -27.0913  36.461  32.264    35.397  8.0718  3.7800 11.811  4.5121 -3.739640      5.886261 
1 1 1 -17 13 12 o 9.9550  2.9662 3.3360    25.572  -23.3022  35.478  32.138    36.891  8.0829  3.7666 11.827  4.5833 -3.744017      5.932393 
1 1 1 -17 13 13 o 10.017  2.9301 2.0745    26.044  40.070    35.755  -40.8655  38.011  12.391  4.5769 7.6427  3.6596 4.748450       5.860132 
1 1 1 -17 13 14 o 10.682  3.1280 19.890    26.308  28.115    35.556  9.9395    39.106  11.203  4.4518 10.161  4.3953 1.042016       6.255966 
1 1 1 -17 13 15 o 12.892  3.3822 47.728    27.900  38.981    39.753  56.219    39.167  12.137  4.7427 13.647  4.8232 -1.509998      6.764331 
1 1 1 -17 13 16 o 18.946  3.2160 111.159   28.689  111.804   40.315  110.497   40.833  19.045  4.5091 18.848  4.5867 0.1966286      6.431921 
1 1 1 -17 13 17 o 10.411  3.0361 25.432    24.522  18.961    34.754  31.848    34.606  9.9205  4.2142 10.901  4.3717 -0.9807062     6.072207 
1 1 1 -17 14 1  o 18.938  3.3346 115.152   30.031  99.734    40.622  133.736   44.596  17.433  4.7550 20.443  4.6763 -3.009764      6.669163 
1 1 1 -17 14 2  f 12.252  3.2922 43.417    26.565  41.715    37.811  45.077    37.332  12.109  4.6545 12.396  4.6572 -0.2870207     6.584364 
1 1 1 -17 14 3  o 12.952  3.2999 48.812    26.216  41.024    36.901  56.748    37.251  12.206  4.6204 13.698  4.7127 -1.491866      6.599782 
1 1 1 -17 14 4  o 12.427  3.1977 40.118    25.728  19.368    36.214  61.264    36.558  10.525  4.3748 14.330  4.6649 -3.804934      6.395328 
1 1 1 -17 14 5  o 12.331  3.2154 39.578    25.352  51.284    35.856  27.876    35.851  13.413  4.6231 11.248  4.4700 2.165172       6.430718 
1 1 1 -17 14 6  o 11.091  3.1193 25.265    24.815  33.781    36.034  17.582    34.225  11.826  4.5442 10.356  4.2744 1.469860       6.238633 
1 1 1 -17 14 7  o 13.640  3.1284 46.638    25.868  84.967    37.899  13.204    35.396  17.111  4.5616 10.169  4.2826 6.942622       6.256894 
1 1 1 -17 14 8  o 12.680  3.2452 41.524    25.877  26.791    37.014  55.610    36.192  11.354  4.5325 14.006  4.6455 -2.652256      6.490343 
1 1 1 -17 14 9  o 8.4500  2.6673 -16.7904  23.463  15.476    33.599  -47.5007  32.779  10.181  4.2214 6.7189  3.2616 3.462189       5.334631 
1 1 1 -17 14 10 o 12.343  3.2592 38.245    25.921  47.779    37.627  29.635    35.759  13.206  4.7210 11.480  4.4948 1.725401       6.518468 
1 1 1 -17 14 11 o 10.584  3.0467 20.088    24.387  11.664    34.857  28.166    34.132  9.9618  4.2255 11.207  4.3903 -1.244817      6.093392 
1 1 1 -17 14 12 o 11.737  3.2077 33.039    25.851  22.372    36.817  43.411    36.305  10.854  4.4513 12.620  4.6198 -1.765720      6.415377 
1 1 1 -17 14 13 o 18.150  3.2137 98.502    27.842  88.482    39.144  108.761   39.609  17.080  4.6714 19.220  4.4147 -2.139978      6.427405 
1 1 1 -17 14 14 o 10.435  3.0162 9.3873    26.613  -28.2474  36.811  50.596    38.519  7.8211  3.7041 13.048  4.7614 -5.227119      6.032485 
1 1 1 -17 14 15 o 12.125  3.2326 42.981    25.530  46.026    35.551  39.739    36.686  12.400  4.5667 11.849  4.5765 0.5511923      6.465210 
1 1 1 -17 14 16 o 15.120  3.2985 75.231    26.887  55.423    37.100  97.143    39.020  13.020  4.6842 17.219  4.6452 -4.199965      6.596950 
1 1 1 -17 14 17 o 8.5733  2.8495 -15.7344  28.490  8.6715    46.518  -30.3849  36.041  9.8188  4.4796 7.3277  3.5231 2.491057       5.699093 
1 1 1 -17 15 1  o 8.1516  2.7057 -14.2681  26.545  -6.4702   34.099  -26.2626  42.290  8.1776  3.7695 8.1255  3.8825 0.5210018E-01  5.411350 
1 1 1 -17 15 2  o 8.9865  2.8733 -0.7732   26.099  -10.0818  34.578  11.551    39.786  8.1769  3.7785 9.7960  4.3298 -1.619104      5.746678 
1 1 1 -17 15 3  o 10.747  3.0103 19.472    26.379  56.067    36.088  -22.5155  38.656  13.339  4.6357 8.1542  3.8417 5.184989       6.020675 
1 1 1 -17 15 4  f 7.8223  2.5830 -19.7841  23.937  -10.2526  33.709  -29.4796  33.998  8.2503  3.7825 7.3943  3.5186 0.8559918      5.166084 
1 1 1 -17 15 5  o 10.628  3.0924 22.704    25.297  26.631    34.487  18.128    37.221  10.857  4.3607 10.398  4.3861 0.4589262      6.184897 
1 1 1 -17 15 6  o 13.861  3.2306 55.931    26.149  32.587    37.128  78.908    36.835  11.564  4.5636 16.159  4.5740 -4.595024      6.461250 
1 1 1 -17 15 7  o 12.025  3.2228 37.878    25.422  41.209    36.422  34.714    35.498  12.335  4.6068 11.714  4.5081 0.6209040      6.445613 
1 1 1 -17 15 8  o 14.737  2.8990 59.107    26.159  2.9902    37.586  111.821   36.429  9.5671  4.2195 19.908  3.9766 -10.34068      5.798042 
1 1 1 -17 15 9  o 11.832  3.1414 35.021    24.924  17.741    36.065  50.820    34.485  10.399  4.3477 13.265  4.5354 -2.865549      6.282705 
1 1 1 -17 15 10 o 9.3652  2.8771 5.9748    23.916  10.058    34.378  2.1453    33.293  9.6835  4.1542 9.0468  3.9815 0.6366825      5.754104 
1 1 1 -17 15 11 o 9.5404  2.8863 7.2366    23.998  24.211    34.257  -9.1200   33.628  10.692  4.3278 8.3891  3.8201 2.302691       5.772625 
1 1 1 -17 15 12 f 9.5640  2.8936 10.370    23.794  20.084    32.868  -0.3277   34.491  10.193  4.1959 8.9355  3.9857 1.257034       5.787122 
1 1 1 -17 15 13 o 8.2700  2.6513 -9.1542   23.043  -25.2206  32.217  7.6745    32.972  7.3298  3.4696 9.2102  4.0099 -1.880338      5.302587 
1 1 1 -17 15 14 o 12.449  3.2588 46.838    26.067  58.976    37.011  34.891    36.719  13.542  4.6953 11.355  4.5202 2.187774       6.517531 
1 1 1 -17 15 15 o 10.280  3.0279 24.179    24.817  16.259    35.930  31.405    34.319  9.7638  4.2182 10.796  4.3451 -1.031997      6.055839 
1 1 1 -17 15 16 o 7.9308  3.7844 -24.1964  39.902  0.0000    0.0000  -24.1964  39.902  ?       ?      7.9308  3.7844 ?              ?        
1 1 1 -17 16 3  o 11.092  3.2135 34.096    27.252  39.886    37.460  27.586    39.720  11.512  4.5710 10.673  4.5180 0.8390036      6.426988 
1 1 1 -17 16 4  o 7.7158  2.5639 -19.4496  24.183  -10.2963  31.972  -31.6888  36.971  7.8982  3.6440 7.5334  3.6078 0.3647881      5.127832 
1 1 1 -17 16 5  f 8.8966  2.7167 -17.7747  24.452  -67.3098  33.358  39.756    35.949  6.0224  2.9931 11.771  4.5347 -5.748343      5.433437 
1 1 1 -17 16 6  f 9.2188  2.8342 1.6995    24.521  -23.4352  34.539  27.244    34.819  7.6790  3.6219 10.759  4.3602 -3.079632      5.668346 
1 1 1 -17 16 7  o 10.797  3.1204 26.260    25.484  24.503    36.456  27.939    35.637  10.687  4.4114 10.907  4.4144 -0.2198229     6.240805 
1 1 1 -17 16 8  o 8.5366  2.7258 -7.6834   24.280  -26.6826  35.183  9.5916    33.549  7.6551  3.6243 9.4181  4.0724 -1.762945      5.451610 
1 1 1 -17 16 9  o 8.2578  2.6586 -10.8037  23.538  -27.7428  33.462  5.7871    33.116  7.3951  3.5108 9.1206  3.9934 -1.725461      5.317208 
1 1 1 -17 16 10 o 10.182  2.9969 19.884    24.128  23.792    34.063  15.949    34.181  10.475  4.2869 9.8892  4.1890 0.5854235      5.993778 
1 1 1 -17 16 11 o 6.9222  2.3582 -37.0338  23.192  -46.5983  32.996  -27.6941  32.606  6.5972  3.2181 7.2472  3.4478 -0.6500363     4.716342 
1 1 1 -17 16 12 o 8.8821  2.7895 3.5361    23.604  3.4801    34.310  3.5865    32.525  8.9645  3.9886 8.7997  3.9008 0.1647844      5.579024 
1 1 1 -17 16 13 o 8.2837  2.6645 -8.1631   23.723  11.248    33.436  -27.8390  33.663  9.2897  4.0412 7.2777  3.4736 2.012036       5.328933 
1 1 1 -17 16 14 f 10.341  2.8827 17.921    23.865  58.208    34.733  -18.1071  32.846  13.166  4.5494 7.5170  3.5414 5.649027       5.765301 
1 1 1 -17 17 4  o 10.606  3.4025 19.795    37.254  15.454    51.438  24.585    54.026  10.351  4.7180 10.860  4.9040 -0.5080729     6.805025 
1 1 1 -17 17 5  o 8.1747  2.6529 -13.7937  24.244  -39.0930  33.023  15.784    35.706  6.7177  3.2639 9.6318  4.1830 -2.914086      5.305752 
1 1 1 -17 17 6  o 9.7737  2.9732 13.903    26.058  32.711    35.809  -7.2648   37.991  10.942  4.4263 8.6050  3.9708 2.337235       5.946384 
1 1 1 -17 17 7  o 10.886  2.9872 21.774    25.548  -17.8377  35.602  63.829    36.683  7.9161  3.7161 13.857  4.6780 -5.940398      5.974346 
1 1 1 -17 17 8  f 10.584  2.9434 14.390    25.544  62.595    37.036  -29.3490  35.279  13.750  4.7001 7.4172  3.5446 6.333281       5.886878 
1 1 1 -17 17 9  o 9.6348  2.8617 9.4243    24.278  40.294    34.403  -21.2026  34.267  11.638  4.4477 7.6317  3.6021 4.006125       5.723398 
1 1 1 -17 17 10 o 8.2424  2.6684 -5.9339   23.568  -8.9972   35.075  -3.4125   31.822  8.2647  3.8143 8.2201  3.7327 0.4464817E-01  5.336890 
1 1 1 -17 17 11 o 9.3647  2.8881 11.038    24.530  0.3289    34.329  22.212    35.065  8.6393  3.9045 10.090  4.2567 -1.450896      5.776196 
1 1 1 -17 17 12 o 8.7290  2.7613 2.2704    23.913  17.045    34.475  -11.4295  33.197  9.6058  4.1410 7.8522  3.6538 1.753656       5.522501 
1 1 1 -16 0  1  o 14.692  4.9168 78.236    38.995  87.448    57.898  70.588    52.754  15.518  7.1365 13.865  6.7655 -0.000000      0.000000 
1 1 1 -16 0  2  o 7.1838  3.4139 -18.3656  33.407  -34.4605  51.311  -6.5236   44.013  6.9278  4.7620 7.4397  4.8932 -0.000000      0.000000 
1 1 1 -16 0  3  f 6.2136  3.0758 -63.2147  33.652  -113.1123 46.486  -8.2734   48.779  4.6456  3.3961 7.7816  5.1292 -0.000000      0.000000 
1 1 1 -16 0  4  o 5.9210  4.1500 -45.4462  44.254  0.0000    0.0000  -45.4462  44.254  5.9210  4.1500 5.9210  4.1500 -0.000000      0.000000 
1 1 1 -16 0  5  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -16 0  6  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -16 0  7  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -16 0  8  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -16 0  9  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -16 0  10 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -16 0  11 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -16 0  12 o 3.9605  2.9165 -115.6770 39.197  0.0000    0.0000  -115.6770 39.197  3.9605  2.9165 3.9605  2.9165 -0.000000      0.000000 
1 1 1 -16 0  13 o 7.5058  3.5446 -15.5728  34.822  -7.7698   49.644  -23.1300  48.856  7.8760  5.1859 7.1356  4.8335 -0.000000      0.000000 
1 1 1 -16 0  14 o 6.4178  3.1316 -37.1359  32.632  -61.0854  47.819  -16.2621  44.643  5.8060  4.1173 7.0297  4.7197 -0.000000      0.000000 
1 1 1 -16 0  15 o 16.923  4.9369 101.130   42.023  72.112    61.921  125.907   57.217  13.944  7.2194 19.901  6.7358 -0.000000      0.000000 
1 1 1 -16 0  16 o 7.2359  3.4507 -27.7831  35.657  -62.2952  51.657  3.6268    49.281  6.0993  4.3166 8.3725  5.3849 -0.000000      0.000000 
1 1 1 -16 0  17 o 13.813  4.5836 66.381    38.540  105.084   54.331  27.180    54.680  17.523  6.8199 10.103  6.1258 -0.000000      0.000000 
1 1 1 -16 0  18 o 9.4727  4.0794 21.171    34.996  7.3931    48.074  36.703    51.042  8.4092  5.3727 10.536  6.1400 -0.000000      0.000000 
1 1 1 -16 0  19 o 6.9942  3.3242 -16.3855  31.618  -31.3043  43.830  -0.1993   45.654  6.2404  4.3171 7.7480  5.0561 -0.000000      0.000000 
1 1 1 -16 0  20 o 7.9286  3.6458 -2.8825   33.672  22.561    49.516  -24.7704  45.926  9.2439  5.7096 6.6133  4.5353 -0.000000      0.000000 
1 1 1 -16 0  21 o 5.5046  2.7730 -52.8490  30.325  -40.7289  47.456  -61.2141  39.425  6.1383  4.3013 4.8708  3.5011 -0.000000      0.000000 
1 1 1 -16 0  22 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -16 0  23 o 10.229  4.2905 46.664    36.458  38.932    50.789  54.883    52.365  9.6477  5.8755 10.810  6.2540 -0.000000      0.000000 
1 1 1 -16 1  1  o 24.274  2.5750 144.620   29.787  138.462   42.056  150.817   42.194  23.742  3.7148 24.807  3.5670 -1.065031      5.150069 
1 1 1 -16 1  2  o 9.2123  2.8804 -9.7994   24.887  -13.8461  34.053  -5.1595   36.463  8.7765  3.9342 9.6481  4.2082 -0.8715162     5.760788 
1 1 1 -16 1  3  o 16.397  3.2906 68.098    27.148  80.071    38.643  56.429    38.148  17.676  4.5558 15.118  4.7493 2.558270       6.581163 
1 1 1 -16 1  4  o 8.9498  2.8985 -43.1552  30.135  -0.2367   41.411  -91.4662  43.936  10.633  4.5605 7.2661  3.5786 3.367324       5.796963 
1 1 1 -16 1  5  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -16 1  6  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -16 1  7  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -16 1  8  o 11.370  4.9407 -5.3724   49.871  -5.3724   49.871  0.0000    0.0000  11.370  4.9407 ?       ?      ?              ?        
1 1 1 -16 1  9  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -16 1  10 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -16 1  11 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -16 1  12 o 8.2169  2.7184 -41.4344  27.597  -85.0391  44.855  -14.8731  35.008  7.5557  3.6998 8.8781  3.9837 -1.322442      5.436776 
1 1 1 -16 1  13 o 26.687  2.3964 173.475   30.467  177.852   42.544  168.868   43.651  27.048  3.2986 26.327  3.4770 0.7202358      4.792742 
1 1 1 -16 1  14 f 14.032  3.2311 46.929    25.728  63.498    35.193  27.908    37.707  15.785  4.4718 12.280  4.6652 3.505100       6.462297 
1 1 1 -16 1  15 o 24.986  2.5013 152.802   29.741  157.693   43.734  148.595   40.566  25.341  3.6192 24.631  3.4537 0.7098789      5.002682 
1 1 1 -16 1  16 o 31.567  2.2206 243.834   33.426  243.049   47.239  244.620   47.305  31.516  3.1433 31.619  3.1374 -0.1032200     4.441168 
1 1 1 -16 1  17 o 11.213  3.1070 18.948    24.995  34.070    34.390  2.0144    36.392  12.431  4.5045 9.9948  4.2806 2.435753       6.214032 
1 1 1 -16 1  18 o 20.616  2.9026 110.873   27.518  102.303   38.071  120.250   39.820  19.735  4.1759 21.497  4.0328 -1.761803      5.805297 
1 1 1 -16 1  19 o 11.486  3.0909 25.296    24.206  40.302    33.744  9.3899    34.741  12.812  4.4810 10.159  4.2587 2.653836       6.181849 
1 1 1 -16 1  20 f 16.854  3.1848 79.103    27.013  104.338   38.151  53.733    38.253  19.567  4.2134 14.141  4.7770 5.425931       6.369691 
1 1 1 -16 1  21 o 9.1755  2.8576 -0.8274   24.368  5.4684    34.870  -6.8364   34.067  9.6053  4.1526 8.7457  3.9267 0.8595285      5.715156 
1 1 1 -16 1  22 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -16 1  23 o 10.258  2.9795 18.038    25.115  45.660    35.649  -9.1840   35.390  12.182  4.5561 8.3329  3.8408 3.849604       5.958989 
1 1 1 -16 2  1  o 21.540  2.9552 116.244   29.690  138.566   43.544  96.850    40.588  23.718  3.8501 19.362  4.4843 4.356009       5.910337 
1 1 1 -16 2  2  o 13.664  3.2909 43.240    25.750  37.296    35.845  49.578    37.014  13.006  4.6123 14.322  4.6955 -1.316266      6.581815 
1 1 1 -16 2  3  o 7.6417  2.5544 -38.7770  24.542  -39.2987  34.571  -38.2468  34.847  7.5976  3.5958 7.6857  3.6290 -0.8809423E-01 5.108756 
1 1 1 -16 2  4  o 11.461  3.3322 12.050    29.413  -13.8315  50.293  25.504    36.261  10.947  4.8518 11.975  4.5688 -1.028526      6.664330 
1 1 1 -16 2  5  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -16 2  6  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -16 2  7  o 20.400  5.8290 107.039   59.533  107.039   59.533  0.0000    0.0000  20.400  5.8290 ?       ?      ?              ?        
1 1 1 -16 2  8  o 58.840  3.4848 840.269   97.777  840.269   97.777  0.0000    0.0000  58.840  3.4848 ?       ?      ?              ?        
1 1 1 -16 2  9  o 16.959  5.8096 67.416    56.585  67.416    56.585  0.0000    0.0000  16.959  5.8096 ?       ?      ?              ?        
1 1 1 -16 2  10 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -16 2  11 o 9.8524  4.4480 -21.2469  44.415  -21.2469  44.415  0.0000    0.0000  9.8524  4.4480 ?       ?      ?              ?        
1 1 1 -16 2  12 o 11.333  3.1380 -15.1024  31.413  -91.5485  45.425  54.961    43.488  7.4582  3.6665 15.208  5.0936 -7.750045      6.276023 
1 1 1 -16 2  13 o 11.690  3.0201 17.254    24.635  -14.9015  33.908  53.204    35.853  8.7004  3.9110 14.680  4.6030 -5.979988      6.040152 
1 1 1 -16 2  14 o 9.5104  2.9122 -2.5614   24.223  1.3485    32.057  -7.7642   36.980  9.4721  4.0361 9.5486  4.1994 -0.7650661E-01 5.824490 
1 1 1 -16 2  15 o 11.701  3.1891 20.135    26.237  0.1025    36.840  40.755    37.377  10.004  4.2962 13.399  4.7143 -3.395784      6.378205 
1 1 1 -16 2  16 o 20.116  3.0370 104.439   28.218  98.520    38.747  111.123   41.176  19.501  4.2837 20.730  4.3062 -1.228796      6.074009 
1 1 1 -16 2  17 o 9.9122  2.9721 3.1005    24.455  -5.0068   33.273  12.625    36.064  9.1128  3.9961 10.712  4.4006 -1.598809      5.944266 
1 1 1 -16 2  18 o 16.763  3.1608 75.995    26.568  96.800    36.189  51.672    39.130  19.211  4.0767 14.315  4.8315 4.895612       6.321569 
1 1 1 -16 2  19 o 11.626  3.1074 27.443    23.598  19.384    31.565  37.654    35.532  10.620  4.2026 12.631  4.5785 -2.011165      6.214856 
1 1 1 -16 2  20 o 9.8974  2.9362 6.9926    23.980  23.427    34.549  -8.2842   33.310  11.104  4.3959 8.6905  3.8937 2.413925       5.872379 
1 1 1 -16 2  21 o 11.833  2.9136 13.619    26.131  -43.9029  35.929  78.214    38.074  7.2826  3.5055 16.384  4.6547 -9.101330      5.827112 
1 1 1 -16 2  22 o 11.471  4.8831 24.619    46.841  24.619    46.841  0.0000    0.0000  11.471  4.8831 ?       ?      ?              ?        
1 1 1 -16 2  23 o 12.478  3.4244 49.359    31.233  16.252    53.309  66.663    38.540  10.859  4.8905 14.097  4.7948 -3.238040      6.848876 
1 1 1 -16 3  1  o 15.333  3.3962 58.749    27.713  66.747    39.767  51.198    38.640  16.155  4.8066 14.511  4.7994 1.644136       6.792491 
1 1 1 -16 3  2  o 17.965  3.1498 82.776    26.965  70.568    37.417  95.968    38.896  16.589  4.5797 19.341  4.3257 -2.752544      6.299620 
1 1 1 -16 3  3  o 10.527  3.0580 8.3533    25.041  -3.9841   35.198  20.996    35.631  9.5582  4.1522 11.496  4.4907 -1.938136      6.116071 
1 1 1 -16 3  4  o 9.8232  3.1161 -15.7439  28.414  -11.1110  49.604  -18.0065  34.665  10.998  4.8492 8.6484  3.9147 2.349769       6.232149 
1 1 1 -16 3  5  o 14.519  5.6805 34.742    57.087  34.742    57.087  0.0000    0.0000  14.519  5.6805 ?       ?      ?              ?        
1 1 1 -16 3  6  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -16 3  7  o 25.245  5.1286 163.173   59.633  163.173   59.633  0.0000    0.0000  25.245  5.1286 ?       ?      ?              ?        
1 1 1 -16 3  8  o 31.032  4.3958 236.308   65.048  236.308   65.048  0.0000    0.0000  31.032  4.3958 ?       ?      ?              ?        
1 1 1 -16 3  9  o 15.150  5.6107 46.634    53.802  46.634    53.802  0.0000    0.0000  15.150  5.6107 ?       ?      ?              ?        
1 1 1 -16 3  10 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -16 3  11 o 9.9891  4.4765 -17.5163  44.056  -17.5163  44.056  0.0000    0.0000  9.9891  4.4765 ?       ?      ?              ?        
1 1 1 -16 3  12 o 19.068  3.8956 93.224    38.700  122.389   53.782  61.906    55.731  21.729  5.2493 16.407  5.7575 5.322338       7.791249 
1 1 1 -16 3  13 o 14.206  3.2331 48.833    24.982  41.912    34.881  56.124    35.798  13.423  4.5615 14.990  4.5831 -1.567146      6.466219 
1 1 1 -16 3  14 f 17.136  3.2728 76.339    27.410  83.546    36.400  66.900    41.657  18.028  4.2953 16.243  4.9392 1.784658       6.545601 
1 1 1 -16 3  15 o 15.319  3.2855 57.856    27.208  34.641    38.104  82.003    38.862  12.863  4.7292 17.775  4.5620 -4.912399      6.570928 
1 1 1 -16 3  16 o 23.107  3.1580 144.276   32.349  110.612   52.980  164.288   40.848  20.359  5.3772 25.855  3.3131 -5.495844      6.315975 
1 1 1 -16 3  17 o 9.6045  2.8643 -29.9824  25.393  37.187    40.707  -72.7680  32.488  13.143  4.8778 6.0660  3.0041 7.077003       5.728643 
1 1 1 -16 3  18 o 14.608  3.1787 55.031    24.917  38.967    35.083  71.384    35.396  12.846  4.5622 16.370  4.4276 -3.524368      6.357465 
1 1 1 -16 3  19 o 11.810  3.0002 27.135    22.871  5.4062    30.777  53.933    34.179  9.3656  3.9715 14.255  4.4979 -4.889423      6.000333 
1 1 1 -16 3  20 o 9.7451  2.9237 3.5980    24.294  -13.6065  33.430  22.851    35.365  8.3895  3.8159 11.101  4.4307 -2.711077      5.847434 
1 1 1 -16 3  21 f 7.2377  2.4582 -40.9359  24.649  -42.6420  34.272  -39.1077  35.478  7.0901  3.4156 7.3854  3.5362 -0.2952323     4.916386 
1 1 1 -16 3  22 o 12.841  3.4266 48.695    29.754  61.397    34.725  13.614    57.709  14.206  4.5392 11.476  5.1345 2.729999       6.853244 
1 1 1 -16 3  23 o 12.773  3.2935 52.978    26.258  60.372    36.729  45.249    37.553  13.484  4.6773 12.062  4.6380 1.422275       6.586956 
1 1 1 -16 4  1  o 16.523  3.2556 68.881    27.915  99.312    40.126  40.337    38.862  19.600  4.4010 13.446  4.7987 6.154301       6.511280 
1 1 1 -16 4  2  o 13.437  3.3259 40.166    26.649  51.538    37.705  28.815    37.671  14.534  4.7378 12.341  4.6691 2.193156       6.651851 
1 1 1 -16 4  3  o 23.979  2.5402 140.669   28.974  129.192   40.908  152.221   41.042  22.973  3.7342 24.985  3.4448 -2.012068      5.080448 
1 1 1 -16 4  4  o 9.1259  2.9524 -41.8627  27.736  4.9897    47.781  -65.6743  34.063  11.686  4.9514 6.5662  3.2172 5.119422       5.904847 
1 1 1 -16 4  5  f 15.516  5.8031 48.377    57.834  48.377    57.834  0.0000    0.0000  15.516  5.8031 ?       ?      ?              ?        
1 1 1 -16 4  6  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -16 4  7  o 6.9225  3.4313 -98.9767  42.727  -98.9767  42.727  0.0000    0.0000  6.9225  3.4313 ?       ?      ?              ?        
1 1 1 -16 4  8  o 23.972  5.6271 149.117   63.222  149.117   63.222  0.0000    0.0000  23.972  5.6271 ?       ?      ?              ?        
1 1 1 -16 4  9  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -16 4  10 o 18.489  6.2507 82.725    65.496  82.725    65.496  0.0000    0.0000  18.489  6.2507 ?       ?      ?              ?        
1 1 1 -16 4  11 o 26.747  3.4355 177.883   42.562  144.478   57.139  219.521   63.793  23.655  5.2067 29.839  4.4833 -6.184093      6.870931 
1 1 1 -16 4  12 o 14.859  3.7049 41.442    36.058  82.792    50.298  -2.2792   51.720  18.021  5.4157 11.697  5.0571 6.324262       7.409736 
1 1 1 -16 4  13 o 30.800  2.1909 230.575   32.092  209.672   45.023  252.163   45.755  29.358  3.2161 32.242  2.9761 -2.883787      4.381824 
1 1 1 -16 4  14 o 10.483  3.0568 7.5396    24.968  21.338    37.062  -3.9267   33.786  11.631  4.5693 9.3352  4.0617 2.295932       6.113559 
1 1 1 -16 4  15 o 14.127  2.9440 42.987    26.377  91.248    35.871  -13.8298  38.921  18.831  4.1101 9.4222  4.2161 9.409225       5.887961 
1 1 1 -16 4  16 o 9.4062  2.8519 -6.2831   23.942  -27.8060  33.011  17.601    34.775  7.8142  3.6386 10.998  4.3924 -3.183963      5.703747 
1 1 1 -16 4  17 o 17.171  3.1736 78.719    26.481  89.694    35.958  65.713    39.144  18.509  4.1737 15.833  4.7820 2.676320       6.347210 
1 1 1 -16 4  18 o 10.981  2.9786 19.781    23.456  39.296    31.296  -5.2323   35.432  12.654  4.3206 9.3075  4.1013 3.346218       5.957252 
1 1 1 -16 4  19 o 19.073  2.9717 97.238    26.115  92.258    34.614  103.818   39.790  18.580  4.0234 19.566  4.3746 -0.9856319     5.943469 
1 1 1 -16 4  20 o 10.384  3.0245 13.613    24.513  1.4774    33.766  27.136    35.644  9.3198  4.0577 11.449  4.4861 -2.129078      6.048991 
1 1 1 -16 4  21 o 9.9570  3.1359 -2.2538   29.324  13.205    47.149  -12.0056  37.448  11.106  4.8150 8.8083  4.0189 2.297513       6.271804 
1 1 1 -16 4  22 o 9.5611  2.9932 5.0948    25.586  2.2148    31.338  10.853    44.311  8.7225  3.8496 10.400  4.5844 -1.677250      5.986338 
1 1 1 -16 4  23 o 10.088  3.0324 19.976    25.496  9.8975    34.297  32.427    38.119  9.2043  4.0461 10.971  4.5177 -1.766562      6.064723 
1 1 1 -16 5  1  o 13.888  3.3121 41.100    27.689  71.755    40.604  14.451    37.858  16.650  4.8308 11.126  4.5326 5.523649       6.624295 
1 1 1 -16 5  2  o 28.068  3.0417 200.713   37.605  189.079   62.753  207.232   46.974  27.025  5.0553 29.111  3.3840 -2.085304      6.083349 
1 1 1 -16 5  3  o 31.613  2.5926 225.966   37.553  329.315   64.397  172.710   46.227  36.667  3.6831 26.560  3.6499 10.10664       5.185251 
1 1 1 -16 5  4  o 20.830  3.3225 94.777    33.457  181.654   57.155  49.493    41.265  27.114  4.4205 14.546  4.9613 12.56876       6.644955 
1 1 1 -16 5  5  f 12.836  5.4268 7.8291    57.189  7.8291    57.189  0.0000    0.0000  12.836  5.4268 ?       ?      ?              ?        
1 1 1 -16 5  6  o 14.890  5.9010 34.372    62.319  34.372    62.319  0.0000    0.0000  14.890  5.9010 ?       ?      ?              ?        
1 1 1 -16 5  7  o 9.2544  4.3052 -39.1534  46.040  -39.1534  46.040  0.0000    0.0000  9.2544  4.3052 ?       ?      ?              ?        
1 1 1 -16 5  8  o 23.700  5.4236 145.476   59.968  145.476   59.968  0.0000    0.0000  23.700  5.4236 ?       ?      ?              ?        
1 1 1 -16 5  9  o 9.5648  4.4336 -38.2868  48.155  -38.2868  48.155  0.0000    0.0000  9.5648  4.4336 ?       ?      ?              ?        
1 1 1 -16 5  10 o 8.3811  3.9091 -34.5113  38.355  -34.5113  38.355  0.0000    0.0000  8.3811  3.9091 ?       ?      ?              ?        
1 1 1 -16 5  11 o 15.567  3.7383 52.967    34.562  83.474    50.296  25.673    47.574  18.091  5.4108 13.042  5.1598 5.049872       7.476658 
1 1 1 -16 5  12 o 29.631  3.2788 222.935   44.595  256.639   62.154  187.174   64.022  32.313  4.0338 26.949  5.1701 5.364325       6.557542 
1 1 1 -16 5  13 o 24.107  3.1990 146.437   34.113  148.315   58.428  145.466   42.018  23.842  5.2786 24.373  3.6153 -0.5303574     6.397982 
1 1 1 -16 5  14 o 21.174  2.9012 114.302   28.223  109.465   39.176  119.521   40.693  20.694  4.1148 21.653  4.0910 -0.9586468     5.802430 
1 1 1 -16 5  15 o 11.816  3.1415 22.354    25.203  1.7407    34.468  46.035    36.944  9.7767  4.1760 13.855  4.6945 -4.078240      6.283085 
1 1 1 -16 5  16 o 20.659  2.8882 110.393   27.432  118.986   38.726  101.739   38.863  21.543  3.9139 19.774  4.2482 1.769157       5.776330 
1 1 1 -16 5  17 o 13.136  3.1025 38.538    24.690  66.073    35.210  11.898    34.632  15.826  4.4692 10.446  4.3044 5.380177       6.204982 
1 1 1 -16 5  18 o 12.088  3.1654 31.536    24.666  42.361    34.123  19.690    35.695  13.084  4.5100 11.092  4.4429 1.992552       6.330820 
1 1 1 -16 5  19 o 11.692  3.1095 30.284    23.504  31.852    31.662  28.359    35.081  11.737  4.3116 11.648  4.4818 0.8928394E-01  6.219039 
1 1 1 -16 5  20 o 14.017  3.2673 54.215    25.668  64.255    35.711  43.485    36.918  15.087  4.5699 12.947  4.6710 2.140178       6.534686 
1 1 1 -16 5  21 o 12.939  3.4040 28.178    30.258  90.311    49.751  -8.2960   38.119  16.847  5.4385 9.0320  4.0952 7.814887       6.807977 
1 1 1 -16 5  22 o 12.092  3.4144 34.845    27.596  23.349    32.916  62.038    50.625  10.354  4.2233 13.829  5.3663 -3.474271      6.828816 
1 1 1 -16 5  23 o 9.5990  2.9320 13.498    24.734  -1.1425   33.087  32.040    37.236  8.3811  3.8060 10.817  4.4610 -2.435820      5.863939 
1 1 1 -16 6  1  o 15.187  3.6732 57.396    32.352  26.034    58.959  70.907    38.698  13.858  5.6522 16.516  4.6928 -2.658652      7.346387 
1 1 1 -16 6  2  o 9.9385  3.0204 -5.9471   26.723  -27.0020  37.171  16.575    38.444  8.5068  3.9263 11.370  4.5909 -2.863487      6.040838 
1 1 1 -16 6  3  o 25.327  2.6541 161.437   30.783  133.221   44.189  188.040   42.907  22.883  4.2047 27.771  3.2400 -4.888500      5.308198 
1 1 1 -16 6  4  o 45.911  3.7691 516.678   82.515  516.678   82.515  0.0000    0.0000  45.911  3.7691 ?       ?      ?              ?        
1 1 1 -16 6  5  o 21.947  4.1422 125.983   44.103  134.347   64.692  118.720   60.282  22.598  5.9293 21.295  5.7858 1.302330       8.284441 
1 1 1 -16 6  6  o 12.495  4.8933 24.871    42.389  24.871    42.389  0.0000    0.0000  12.495  4.8933 ?       ?      ?              ?        
1 1 1 -16 6  7  o 19.870  4.6099 101.282   42.833  101.282   42.833  0.0000    0.0000  19.870  4.6099 ?       ?      ?              ?        
1 1 1 -16 6  8  o 14.807  3.8052 42.564    33.548  30.733    41.472  64.962    57.061  12.895  4.8941 16.719  5.8281 -3.823653      7.610465 
1 1 1 -16 6  9  o 14.930  3.8294 47.754    33.786  49.281    41.125  44.582    59.258  14.536  4.9529 15.323  5.8418 -0.7864704     7.658850 
1 1 1 -16 6  10 o 26.183  3.3692 174.754   38.584  178.464   47.379  167.449   66.487  27.032  3.6756 25.334  5.6478 1.698246       6.738461 
1 1 1 -16 6  11 f 34.366  2.9962 296.842   47.651  372.847   66.965  218.885   67.820  39.071  3.5943 29.662  4.7948 9.408936       5.992455 
1 1 1 -16 6  12 o 54.101  2.4827 716.456   63.770  797.846   90.718  636.954   89.660  57.211  3.3253 50.990  3.6875 6.220978       4.965425 
1 1 1 -16 6  13 o 24.134  3.0757 132.667   33.156  202.792   58.703  99.816    40.179  28.582  4.3070 19.685  4.3919 8.897270       6.151387 
1 1 1 -16 6  14 o 8.6088  2.7424 -14.8181  23.692  -15.8055  32.629  -13.7169  34.457  8.4131  3.8040 8.8044  3.9513 -0.3913078     5.484858 
1 1 1 -16 6  15 o 22.880  2.6782 131.533   28.548  121.287   39.944  142.231   40.816  21.766  3.9958 23.995  3.5673 -2.228966      5.356485 
1 1 1 -16 6  16 o 16.177  3.2685 68.830    26.512  72.802    36.627  64.457    38.426  16.633  4.5061 15.721  4.7356 0.9114809      6.536902 
1 1 1 -16 6  17 o 8.4958  2.7026 -16.4401  23.402  -32.4420  32.322  1.1910    33.928  7.4372  3.5066 9.5545  4.1134 -2.117351      5.405256 
1 1 1 -16 6  18 o 13.584  3.4634 38.334    28.249  21.538    35.096  69.233    47.604  11.152  4.4256 16.016  5.3286 -4.864360      6.926723 
1 1 1 -16 6  19 o 18.620  3.4789 96.984    29.815  95.627    35.830  100.039   53.761  18.779  4.1149 18.461  5.6105 0.3181038      6.957786 
1 1 1 -16 6  20 o 8.1904  2.6504 -19.8325  24.159  1.3562    33.084  -44.0361  35.360  9.1570  4.0009 7.2238  3.4773 1.933242       5.300822 
1 1 1 -16 6  21 o 10.134  3.2630 -6.9531   35.000  6.4200    46.228  -24.9143  53.574  10.506  4.6542 9.7612  4.5746 0.7449617      6.526044 
1 1 1 -16 6  22 o 9.3512  2.8858 8.9838    24.000  6.3209    31.538  12.647    36.992  8.9074  3.8986 9.7951  4.2559 -0.8877239     5.771631 
1 1 1 -16 7  1  o 12.275  3.2740 25.407    27.411  49.114    39.457  3.2925    38.108  14.237  4.8514 10.314  4.3979 3.922537       6.548101 
1 1 1 -16 7  2  o 13.264  3.3803 38.800    27.367  41.784    38.508  35.755    38.900  13.531  4.7825 12.996  4.7784 0.5350170      6.760540 
1 1 1 -16 7  3  o 28.024  2.4091 192.586   32.121  178.115   45.443  207.036   45.408  26.942  3.5372 29.107  3.2716 -2.164814      4.818242 
1 1 1 -16 7  4  o 8.8396  2.9499 -41.7638  29.685  -39.9389  52.934  -42.6010  35.854  10.039  4.6518 7.6398  3.6290 2.399592       5.899886 
1 1 1 -16 7  5  o 8.5082  2.9000 -80.7122  36.099  -129.0123 55.190  -44.5978  47.723  7.7922  3.8688 9.2241  4.3212 -1.431886      5.800029 
1 1 1 -16 7  6  o 24.618  5.7242 159.075   65.926  159.075   65.926  0.0000    0.0000  24.618  5.7242 ?       ?      ?              ?        
1 1 1 -16 7  7  o 11.064  4.8565 -8.6461   49.249  -8.6461   49.249  0.0000    0.0000  11.064  4.8565 ?       ?      ?              ?        
1 1 1 -16 7  8  o 29.391  3.6232 216.618   48.629  153.711   65.231  295.315   72.960  24.212  5.7378 34.571  4.4258 -10.35890      7.246362 
1 1 1 -16 7  9  o 14.548  3.7002 30.744    33.469  2.1373    41.341  85.159    57.016  10.748  4.5817 18.348  5.8115 -7.600029      7.400385 
1 1 1 -16 7  10 f 7.1549  2.4848 -79.1364  28.508  -83.7210  37.559  -72.9054  43.787  6.5688  3.2490 7.7410  3.7605 -1.172153      4.969623 
1 1 1 -16 7  11 o 12.192  3.5001 18.572    30.701  20.771    37.908  14.380    52.336  11.691  4.6121 12.692  5.2661 -1.001589      7.000220 
1 1 1 -16 7  12 o 18.250  3.9388 81.124    39.618  125.660   57.816  41.698    54.398  21.827  5.5441 14.674  5.5964 7.153753       7.877598 
1 1 1 -16 7  13 o 27.398  3.5715 195.266   44.740  271.289   64.798  126.007   61.848  33.068  4.1094 21.728  5.8426 11.33952       7.143039 
1 1 1 -16 7  14 o 12.460  3.1400 28.467    25.882  -2.2772   36.972  58.010    36.243  9.8323  4.2633 15.088  4.6112 -5.255939      6.280085 
1 1 1 -16 7  15 o 15.985  3.2307 66.913    26.547  83.970    36.516  47.793    38.661  17.921  4.3230 14.050  4.8021 3.871219       6.461351 
1 1 1 -16 7  16 o 9.5021  2.9003 -0.3350   24.084  5.6642    33.019  -7.1560   35.208  9.7895  4.1303 9.2147  4.0729 0.5748301      5.800693 
1 1 1 -16 7  17 o 24.607  2.5737 152.674   30.184  146.874   42.587  158.527   42.787  24.114  3.7037 25.100  3.5748 -0.9864864     5.147484 
1 1 1 -16 7  18 o 11.913  3.0903 29.384    24.432  50.456    34.003  6.8969    35.127  13.844  4.4986 9.9813  4.2383 3.862796       6.180655 
1 1 1 -16 7  19 o 11.260  2.9972 17.645    24.014  -10.8032  31.855  55.095    36.549  8.3272  3.7625 14.192  4.6665 -5.864581      5.994408 
1 1 1 -16 7  20 o 8.3972  2.7022 -12.2504  23.781  -19.0656  32.884  -4.7776   34.434  7.9109  3.6658 8.8835  3.9710 -0.9726605     5.404345 
1 1 1 -16 7  21 o 12.695  3.6616 42.090    34.984  42.787    50.091  41.427    48.881  12.761  5.2079 12.630  5.1484 0.1310263      7.323112 
1 1 1 -16 7  22 o 7.5604  2.4892 -19.5834  21.656  -35.9744  28.337  3.4322    33.578  6.2797  3.0448 8.8410  3.9389 -2.561288      4.978470 
1 1 1 -16 8  1  f 11.131  3.1094 10.435    26.014  42.514    39.007  -15.2622  34.912  13.533  4.8101 8.7282  3.9418 4.805142       6.218851 
1 1 1 -16 8  2  o 9.0280  2.8692 -17.1514  26.363  -1.4129   35.830  -35.7296  38.928  9.7245  4.2068 8.3316  3.9030 1.392855       5.738492 
1 1 1 -16 8  3  o 28.192  2.4111 195.114   32.412  192.720   45.498  197.581   46.184  28.018  3.4054 28.367  3.4143 -0.3490238     4.822237 
1 1 1 -16 8  4  o 12.968  3.7834 9.7113    39.793  43.561    55.977  -24.8725  56.580  14.880  5.6766 11.055  5.0031 3.824825       7.566710 
1 1 1 -16 8  5  o 18.546  4.2175 84.942    43.312  116.130   63.344  57.558    59.356  20.949  6.0210 16.142  5.9074 4.806982       8.435082 
1 1 1 -16 8  6  o 15.264  3.8780 52.795    35.000  60.378    42.050  35.692    63.147  15.600  4.9961 14.929  5.9325 0.6710854      7.756053 
1 1 1 -16 8  7  o 26.570  3.6985 173.017   46.861  173.017   46.861  0.0000    0.0000  26.570  3.6985 ?       ?      ?              ?        
1 1 1 -16 8  8  o 25.570  3.7498 175.391   40.786  186.222   48.326  148.574   76.040  27.573  3.6755 23.567  6.5372 4.005390       7.499629 
1 1 1 -16 8  9  o 15.793  3.0110 53.090    30.495  123.018   41.811  -26.3861  44.575  22.006  4.1364 9.5811  4.3766 12.42472       6.021967 
1 1 1 -16 8  10 o 31.149  2.5142 241.750   36.356  301.207   51.144  181.015   51.690  35.199  3.0470 27.099  4.0002 8.100319       5.028496 
1 1 1 -16 8  11 o 23.241  3.3424 137.643   35.038  137.838   43.797  137.297   58.395  23.649  3.8837 22.832  5.4408 0.8173809      6.684706 
1 1 1 -16 8  12 o 14.794  3.2399 40.040    34.437  -64.2231  55.465  105.449   43.931  9.4497  4.4960 20.138  4.6662 -10.68791      6.479789 
1 1 1 -16 8  13 o 30.652  3.2486 236.452   47.481  239.772   67.482  233.196   66.818  30.869  4.5845 30.436  4.6039 0.4330044      6.497202 
1 1 1 -16 8  14 o 7.7645  2.6438 -48.7497  26.853  -74.6152  49.090  -37.7046  32.079  8.3113  4.0244 7.2177  3.4297 1.093544       5.287611 
1 1 1 -16 8  15 o 11.378  3.2726 2.5106    26.876  47.455    49.256  -16.5432  32.071  14.526  5.3707 8.2303  3.7412 6.295302       6.545270 
1 1 1 -16 8  16 o 22.392  3.5307 133.252   34.760  134.102   63.776  132.893   41.459  21.822  5.9605 22.963  3.7862 -1.141317      7.061331 
1 1 1 -16 8  17 f 7.9486  2.5932 -22.6926  23.226  -39.4280  35.302  -9.9193   30.842  7.5448  3.5889 8.3524  3.7441 -0.8076429     5.186348 
1 1 1 -16 8  18 o 8.2002  2.6176 -15.2307  22.482  2.3033    30.855  -35.0732  32.824  9.0930  3.9187 7.3074  3.4715 1.785613       5.235227 
1 1 1 -16 8  19 o 11.142  3.0324 22.256    23.767  2.5634    32.211  45.788    35.212  9.1714  3.9781 13.112  4.5779 -3.941015      6.064822 
1 1 1 -16 8  20 o 8.9632  2.7615 -8.3450   24.426  -45.1611  35.644  24.250    33.539  7.1473  3.4531 10.779  4.3105 -3.631910      5.523085 
1 1 1 -16 8  21 o 11.172  3.3435 25.759    29.647  29.416    35.612  17.503    53.509  11.044  4.4327 11.301  5.0068 -0.2572107     6.687052 
1 1 1 -16 8  22 o 9.8523  2.9532 17.906    24.508  32.309    35.064  4.1496    34.268  10.856  4.3839 8.8491  3.9581 2.006444       5.906362 
1 1 1 -16 9  1  o 13.028  2.7896 14.119    26.336  94.653    38.839  -54.4261  35.832  18.933  4.3877 7.1219  3.4460 11.81146       5.579112 
1 1 1 -16 9  2  o 12.867  3.1264 32.484    26.480  66.750    36.300  -6.4937   38.715  15.981  4.5466 9.7522  4.2926 6.228801       6.252861 
1 1 1 -16 9  3  o 8.1630  2.6784 -31.2725  25.513  -13.4420  34.641  -52.4111  37.718  8.8205  3.9600 7.5055  3.6075 1.315011       5.356799 
1 1 1 -16 9  4  o 10.665  3.2970 -21.2684  30.333  27.622    54.750  -42.9225  36.437  13.642  5.4889 7.6885  3.6540 5.953285       6.593924 
1 1 1 -16 9  5  f 15.373  3.7203 23.325    42.068  117.288   60.197  -66.3689  58.813  20.981  5.8153 9.7660  4.6416 11.21458       7.440578 
1 1 1 -16 9  6  o 10.058  3.2154 -17.9472  31.599  -11.1637  38.784  -31.3412  54.498  9.5688  4.2499 10.548  4.8263 -0.9792595     6.430721 
1 1 1 -16 9  7  o 9.1845  3.0301 -38.9328  32.410  -22.4556  40.782  -67.1779  53.395  9.2460  4.2090 9.1230  4.3601 0.1230049      6.060208 
1 1 1 -16 9  8  o 28.265  2.6935 196.986   36.186  201.096   49.568  192.296   52.947  28.621  3.6319 27.908  3.9786 0.7134018      5.387035 
1 1 1 -16 9  9  o 14.367  3.1927 43.964    29.774  89.572    39.337  -17.2084  45.558  18.608  4.4858 10.127  4.5443 8.480300       6.385403 
1 1 1 -16 9  10 o 15.665  3.1655 52.595    30.258  114.233   43.191  -6.8098   42.401  21.047  4.4431 10.283  4.5102 10.76345       6.331059 
1 1 1 -16 9  11 o 25.948  3.2016 159.094   37.401  130.171   45.766  217.251   64.896  22.481  4.4267 29.416  4.6265 -6.935034      6.403192 
1 1 1 -16 9  12 o 11.870  3.5398 -6.1225   36.800  38.900    53.203  -47.4209  50.956  14.282  5.5126 9.4588  4.4420 4.822854       7.079524 
1 1 1 -16 9  13 o 13.972  3.7323 33.063    36.461  68.104    51.111  -3.2498   52.030  16.438  5.5219 11.507  5.0227 4.930765       7.464515 
1 1 1 -16 9  14 o 7.9995  2.6177 -32.7549  24.475  -6.6147   34.640  -58.8118  34.585  9.1951  4.0534 6.8039  3.3136 2.391257       5.235432 
1 1 1 -16 9  15 o 16.638  3.2605 73.639    26.765  74.838    37.235  72.358    38.500  16.780  4.5423 16.496  4.6786 0.2842255      6.520934 
1 1 1 -16 9  16 o 14.549  3.3876 54.667    27.029  52.772    35.744  57.197    41.307  14.253  4.6106 14.845  4.9643 -0.5915556     6.775140 
1 1 1 -16 9  17 o 15.109  3.3196 61.841    26.490  66.145    37.049  57.340    37.889  15.576  4.6406 14.641  4.7481 0.9354315      6.639283 
1 1 1 -16 9  18 o 13.378  3.2800 47.031    25.817  55.075    35.298  37.780    37.856  14.194  4.5808 12.563  4.6957 1.631494       6.559987 
1 1 1 -16 9  19 o 16.371  3.3364 78.265    27.534  83.933    38.866  72.554    39.013  16.985  4.6587 15.758  4.7772 1.226100       6.672781 
1 1 1 -16 9  20 o 10.888  3.2985 18.263    30.071  -2.3412   54.326  27.365    36.106  10.684  4.8614 11.092  4.4595 -0.4087009     6.596964 
1 1 1 -16 9  21 o 8.0907  2.6216 -14.4198  24.005  -42.6975  35.976  8.2763    32.230  7.0818  3.4330 9.0997  3.9631 -2.017917      5.243185 
1 1 1 -16 9  22 o 12.480  2.9712 44.340    25.872  -5.5187   37.251  90.802    35.960  8.4838  3.9208 16.477  4.4654 -7.992925      5.942465 
1 1 1 -16 10 1  o 8.6513  2.7762 -16.2261  24.840  -14.3314  35.695  -18.0052  34.590  8.8280  3.9864 8.4745  3.8650 0.3535089      5.552428 
1 1 1 -16 10 2  o 12.402  3.2585 32.780    25.701  31.756    36.020  33.842    36.681  12.282  4.5824 12.523  4.6338 -0.2414389     6.516948 
1 1 1 -16 10 3  o 19.279  3.6130 98.894    32.382  99.238    39.349  98.171    56.999  19.475  4.3472 19.082  5.7720 0.3928776      7.225980 
1 1 1 -16 10 4  o 16.949  3.8638 67.529    39.505  117.314   55.473  16.298    56.274  20.893  5.4947 13.006  5.4337 7.886927       7.727683 
1 1 1 -16 10 5  o 19.268  4.1650 97.867    45.776  143.863   61.081  38.937    69.138  23.168  5.5925 15.368  6.1735 7.800366       8.329992 
1 1 1 -16 10 6  o 15.336  3.6800 57.416    35.131  84.087    42.441  -0.6336   62.612  17.926  4.8482 12.746  5.5375 5.179873       7.359931 
1 1 1 -16 10 7  f 12.997  3.7127 23.053    34.232  20.133    42.455  28.479    57.875  12.032  4.8362 13.963  5.6345 -1.931029      7.425385 
1 1 1 -16 10 8  o 32.087  2.3957 253.826   36.443  279.327   50.945  227.102   52.153  33.804  3.1604 30.370  3.6013 3.434752       4.791386 
1 1 1 -16 10 9  o 13.255  3.4110 35.758    29.246  55.761    39.713  12.056    43.229  14.974  4.8614 11.535  4.7861 3.438568       6.822015 
1 1 1 -16 10 10 o 10.999  3.2483 5.9971    28.542  -7.1229   37.853  23.288    43.455  9.6514  4.2465 12.347  4.9167 -2.695881      6.496678 
1 1 1 -16 10 11 o 21.226  3.4741 120.267   32.977  126.867   39.459  104.978   60.054  22.650  3.6534 19.802  5.9101 2.847641       6.948192 
1 1 1 -16 10 12 o 17.187  3.9110 69.608    38.207  115.477   57.932  34.299    50.828  20.664  5.6959 13.709  5.3611 6.955648       7.822062 
1 1 1 -16 10 13 o 16.109  3.8053 60.868    38.249  103.776   52.073  10.596    56.365  19.600  5.3993 12.619  5.3637 6.981213       7.610651 
1 1 1 -16 10 14 o 12.751  3.2704 35.088    26.313  19.650    37.172  50.593    37.252  11.325  4.5347 14.176  4.7136 -2.851135      6.540781 
1 1 1 -16 10 15 o 8.1316  2.6676 -25.6056  24.715  -23.2774  33.954  -28.2290  36.043  8.1001  3.7434 8.1632  3.8014 -0.6310368E-01 5.335206 
1 1 1 -16 10 16 o 21.373  2.9779 121.683   29.239  119.880   40.287  123.689   42.503  21.245  4.1254 21.501  4.2957 -0.2562275     5.955856 
1 1 1 -16 10 17 o 9.4311  2.8082 -5.5248   23.467  -35.3755  31.853  29.911    34.705  7.1413  3.4004 11.721  4.4701 -4.579508      5.616450 
1 1 1 -16 10 18 f 8.1531  2.6171 -23.1294  23.629  8.5393    33.219  -55.5636  33.618  9.7015  4.1206 6.6047  3.2275 3.096838       5.234159 
1 1 1 -16 10 19 o 10.388  2.9696 8.5504    24.830  46.671    37.359  -21.6136  33.232  12.985  4.6966 7.7905  3.6353 5.195011       5.939148 
1 1 1 -16 10 20 o 9.9171  3.1460 -4.9653   28.877  31.559    51.068  -22.1332  35.012  11.984  5.1000 7.8498  3.6850 4.134479       6.292048 
1 1 1 -16 10 21 o 7.7982  2.5142 -22.6646  22.787  18.204    32.082  -64.2690  32.370  9.6707  4.0752 5.9258  2.9456 3.744872       5.028348 
1 1 1 -16 11 1  o 9.4266  2.9006 -17.2327  26.438  -52.3842  36.069  23.580    38.865  7.1765  3.4688 11.677  4.6498 -4.500049      5.801116 
1 1 1 -16 11 2  o 9.3621  2.7914 -8.4810   24.160  26.509    32.944  -49.1996  35.539  11.484  4.3611 7.2403  3.4855 4.243560       5.582839 
1 1 1 -16 11 3  o 23.662  2.6189 140.220   29.549  139.207   41.821  141.229   41.755  23.572  3.7207 23.753  3.6865 -0.1811085     5.237715 
1 1 1 -16 11 4  o 17.644  3.4905 67.776    32.515  142.260   54.387  26.346    40.562  23.066  5.0818 12.221  4.7864 10.84512       6.981040 
1 1 1 -16 11 5  o 20.334  3.9705 109.592   43.342  169.336   61.451  50.449    61.141  25.184  5.2855 15.484  5.9266 9.700046       7.941084 
1 1 1 -16 11 6  o 19.548  3.4109 110.779   36.109  157.820   44.961  25.311    60.604  25.208  3.7404 13.888  5.7050 11.31965       6.821871 
1 1 1 -16 11 7  o 15.487  3.4994 59.784    29.230  72.873    43.691  49.179    39.328  16.727  5.0521 14.247  4.8435 2.480412       6.998830 
1 1 1 -16 11 8  o 7.5033  2.5371 -49.2280  25.864  -33.3063  36.467  -65.3427  36.688  8.0815  3.7832 6.9250  3.3814 1.156561       5.074125 
1 1 1 -16 11 9  o 12.043  3.0946 17.918    27.519  60.880    37.469  -32.3920  40.547  15.390  4.6854 8.6970  4.0440 6.692597       6.189287 
1 1 1 -16 11 10 o 25.273  2.8341 166.067   32.203  205.968   44.571  122.491   46.578  28.940  3.2298 21.607  4.6579 7.333040       5.668135 
1 1 1 -16 11 11 o 12.642  4.5806 35.394    35.559  35.394    35.559  0.0000    0.0000  12.642  4.5806 ?       ?      ?              ?        
1 1 1 -16 11 12 o 23.813  5.4118 153.622   60.057  153.622   60.057  0.0000    0.0000  23.813  5.4118 ?       ?      ?              ?        
1 1 1 -16 11 13 o 29.518  3.3798 230.582   45.576  274.991   64.057  185.054   64.859  32.941  4.0780 26.094  5.3909 6.847567       6.759551 
1 1 1 -16 11 14 f 13.491  3.5646 25.076    31.329  78.965    54.023  -2.2318   38.456  17.106  5.6757 9.8753  4.3141 7.230606       7.129202 
1 1 1 -16 11 15 o 9.5577  2.9473 -2.2592   25.388  -10.7244  34.961  7.1847    36.927  8.8712  3.9808 10.244  4.3475 -1.373009      5.894656 
1 1 1 -16 11 16 o 13.847  3.2756 48.276    27.075  73.135    37.936  22.466    38.655  16.256  4.6559 11.439  4.6088 4.816128       6.551244 
1 1 1 -16 11 17 o 18.174  2.9510 90.972    27.597  144.009   39.436  40.077    38.632  23.593  3.5054 12.756  4.7483 10.83712       5.902034 
1 1 1 -16 11 18 o 9.7767  2.9684 6.8981    25.027  16.623    36.096  -2.1043   34.730  10.474  4.3619 9.0792  4.0275 1.395030       5.936894 
1 1 1 -16 11 19 o 9.3663  2.9277 2.3924    25.705  5.6349    37.301  -0.5403   35.474  9.6432  4.2298 9.0894  4.0491 0.5537729      5.855434 
1 1 1 -16 11 20 o 10.120  3.2135 -12.8938  34.572  -62.1696  47.051  44.926    50.967  7.7227  3.7833 12.518  5.1954 -4.794995      6.426948 
1 1 1 -16 11 21 f 10.034  2.9534 23.590    23.816  12.095    34.685  33.844    32.760  9.2725  4.0727 10.795  4.2783 -1.522237      5.906858 
1 1 1 -16 12 1  o 11.608  3.2789 24.094    27.332  26.981    36.252  20.292    41.606  11.646  4.5350 11.571  4.7370 0.7577991E-01  6.557865 
1 1 1 -16 12 2  o 9.1162  2.8704 -8.1509   25.133  -8.7726   34.443  -7.4431   36.756  8.9258  3.9820 9.3067  4.1352 -0.3808908     5.740723 
1 1 1 -16 12 3  o 11.601  3.1256 21.602    25.615  46.862    36.398  -3.1848   36.056  13.683  4.6596 9.5180  4.1671 4.165065       6.251130 
1 1 1 -16 12 4  o 10.795  3.1186 -12.4904  26.662  50.893    46.638  -43.2624  32.496  14.575  5.2511 7.0156  3.3658 7.559119       6.237215 
1 1 1 -16 12 5  o 19.639  4.0080 104.759   42.500  55.277    60.975  151.510   59.269  15.675  5.9378 23.603  5.3850 -7.928271      8.016010 
1 1 1 -16 12 6  o 16.513  3.7392 65.139    32.266  48.829    39.742  96.681    55.267  14.143  4.8676 18.883  5.6774 -4.740041      7.478410 
1 1 1 -16 12 7  o 21.633  3.0680 122.510   30.495  115.923   44.307  128.439   42.035  20.977  4.5595 22.289  4.1063 -1.311424      6.136084 
1 1 1 -16 12 8  o 42.179  1.9512 434.785   39.233  441.057   56.292  428.860   54.710  42.467  2.7798 41.891  2.7388 0.5759163      3.902311 
1 1 1 -16 12 9  o 24.062  2.7516 147.774   30.621  160.790   42.368  133.540   44.305  25.451  3.4910 22.673  4.2541 2.777424       5.503172 
1 1 1 -16 12 10 o 24.457  2.8619 157.008   31.277  211.123   44.273  103.092   44.192  29.247  3.1745 19.667  4.7628 9.579496       5.723779 
1 1 1 -16 12 11 o 10.244  3.0474 6.3204    25.386  -1.4965   34.783  15.229    37.133  9.5099  4.1294 10.979  4.4827 -1.469080      6.094776 
1 1 1 -16 12 12 o 10.254  3.1767 -11.3300  29.107  -28.9749  36.533  19.338    48.163  8.2170  3.8267 12.291  5.0718 -4.074324      6.353478 
1 1 1 -16 12 13 o 15.574  3.7212 49.253    38.465  113.054   55.022  -11.7334  53.795  20.092  5.5563 11.057  4.9513 9.035304       7.442328 
1 1 1 -16 12 14 o 9.1471  2.9368 -16.7199  27.470  -8.9229   42.363  -22.3771  36.085  9.8910  4.4141 8.4032  3.8750 1.487770       5.873657 
1 1 1 -16 12 15 o 12.435  3.2649 36.054    25.759  39.180    34.153  31.930    39.232  12.615  4.4990 12.254  4.7326 0.3614664      6.529862 
1 1 1 -16 12 16 o 14.630  3.2512 57.747    27.554  86.894    37.936  25.201    40.087  17.611  4.5006 11.649  4.6933 5.962062       6.502471 
1 1 1 -16 12 17 o 12.609  3.2624 39.776    26.586  56.765    36.775  21.175    38.479  14.161  4.6821 11.057  4.5444 3.103500       6.524898 
1 1 1 -16 12 18 o 20.036  3.1468 117.290   29.282  119.263   41.798  115.388   41.035  20.200  4.4587 19.873  4.4419 0.3268929      6.293661 
1 1 1 -16 12 19 o 8.6632  2.7223 -16.5472  25.018  -58.8074  35.248  26.355    35.515  6.5421  3.2188 10.784  4.3913 -4.242115      5.444699 
1 1 1 -16 12 20 o 14.592  3.6584 70.789    38.825  132.011   52.976  -0.2504   57.066  18.884  5.5292 10.300  4.7920 8.584085       7.316758 
1 1 1 -16 13 1  o 20.838  3.1957 120.229   30.838  112.853   42.864  128.143   44.400  20.127  4.5705 21.549  4.4676 -1.421968      6.391302 
1 1 1 -16 13 2  o 8.2900  2.7050 -24.5994  25.390  -8.2375   35.352  -42.0290  36.488  9.0133  4.0267 7.5666  3.6129 1.446658       5.409925 
1 1 1 -16 13 3  o 7.2873  2.4448 -35.3608  22.957  -43.1807  33.183  -28.1818  31.794  7.0738  3.3957 7.5009  3.5181 -0.4271040     4.889552 
1 1 1 -16 13 4  o 10.204  3.0697 -23.6404  28.025  41.270    46.315  -61.1334  35.200  13.639  5.1731 6.7679  3.3063 6.871557       6.139388 
1 1 1 -16 13 5  o 11.357  3.4847 -6.9361   36.804  27.652    51.486  -43.0794  52.631  13.064  5.2994 9.6507  4.5265 3.413208       6.969409 
1 1 1 -16 13 6  o 18.129  3.7538 85.679    33.499  73.101    41.768  108.359   56.086  16.515  4.9288 19.742  5.6631 -3.227089      7.507586 
1 1 1 -16 13 7  o 14.176  3.3686 50.406    27.372  37.182    40.136  61.904    37.426  13.015  4.8409 15.337  4.6856 -2.321910      6.737153 
1 1 1 -16 13 8  o 7.3469  2.4522 -42.9962  23.337  -12.1365  33.112  -73.4535  32.896  8.6025  3.8661 6.0914  3.0178 2.511165       4.904487 
1 1 1 -16 13 9  o 9.7266  2.9921 -1.8085   26.013  3.8053    35.983  -7.9543   37.650  9.9931  4.2675 9.4602  4.1951 0.5328894      5.984209 
1 1 1 -16 13 10 o 7.2280  2.4536 -46.5140  24.535  -39.4638  34.834  -53.4547  34.562  7.5101  3.5702 6.9459  3.3666 0.5641465      4.907156 
1 1 1 -16 13 11 o 8.4495  2.7093 -15.4368  23.571  -10.2018  34.540  -19.9996  32.246  8.8865  3.9743 8.0125  3.6831 0.8739462      5.418552 
1 1 1 -16 13 12 o 13.110  3.5715 33.114    29.954  24.692    36.490  50.513    52.448  11.562  4.5366 14.657  5.5175 -3.094800      7.143079 
1 1 1 -16 13 13 o 12.591  3.6354 22.621    35.672  -1.7358   51.801  44.588    49.194  11.235  4.9544 13.947  5.3214 -2.711874      7.270711 
1 1 1 -16 13 14 o 10.498  3.2444 2.1157    30.419  -11.8333  50.129  10.245    38.270  10.490  4.7318 10.505  4.4402 -0.1494598E-01 6.488830 
1 1 1 -16 13 15 o 17.650  3.2207 86.273    28.439  54.329    38.925  122.850   41.651  14.139  4.8186 21.162  4.2747 -7.023253      6.441407 
1 1 1 -16 13 16 o 16.417  3.3983 77.883    28.292  68.732    38.311  88.860    41.959  15.425  4.7455 17.409  4.8657 -1.984311      6.796663 
1 1 1 -16 13 17 o 9.7668  2.9451 10.632    24.040  11.343    32.043  9.7157    36.360  9.6151  4.0634 9.9184  4.2641 -0.3033209     5.890132 
1 1 1 -16 13 18 o 7.3397  2.4694 -31.6251  23.797  -18.6880  33.949  -44.1230  33.367  7.8925  3.6800 6.7869  3.2937 1.105548       4.938757 
1 1 1 -16 13 19 o 8.2539  2.6803 -14.4466  24.811  -37.8570  34.641  10.214    35.554  7.0523  3.4065 9.4554  4.1389 -2.403084      5.360504 
1 1 1 -16 14 1  o 19.346  3.3699 108.168   30.882  109.227   43.160  107.058   44.205  19.491  4.6986 19.200  4.8321 0.2916985      6.739866 
1 1 1 -16 14 2  o 9.1812  2.8933 -5.9369   25.662  -3.1999   36.146  -8.7183   36.439  9.3238  4.1237 9.0386  4.0594 0.2852430      5.786536 
1 1 1 -16 14 3  o 8.0348  2.6399 -25.3729  24.578  -36.9755  35.328  -14.4891  34.216  7.5838  3.6024 8.4857  3.8600 -0.9019003     5.279839 
1 1 1 -16 14 4  o 8.7322  2.8141 -17.2481  26.076  -38.0247  41.741  -3.9490   33.395  8.4334  3.9790 9.0311  3.9805 -0.5976610     5.628188 
1 1 1 -16 14 5  o 7.3633  2.5625 -84.5550  31.104  -65.8438  46.239  -100.0189 42.036  8.0693  3.9069 6.6574  3.3170 1.411887       5.125027 
1 1 1 -16 14 6  o 8.3952  2.7792 -31.9610  27.604  -31.6654  36.826  -32.3402  41.702  8.0843  3.7900 8.7060  4.0658 -0.6216602     5.558359 
1 1 1 -16 14 7  o 8.5955  2.7543 -14.4302  24.246  -15.1634  36.057  -13.8251  32.757  8.7875  3.9838 8.4036  3.8046 0.3839598      5.508646 
1 1 1 -16 14 8  o 9.4992  2.8784 -5.3444   24.867  21.502    34.967  -32.8164  35.372  11.161  4.4211 7.8376  3.6872 3.323081       5.756839 
1 1 1 -16 14 9  o 7.9133  2.5579 -27.1955  22.734  2.1633    32.543  -55.1810  31.772  9.3847  4.0343 6.4420  3.1458 2.942668       5.115861 
1 1 1 -16 14 10 o 7.8340  2.5526 -33.0764  22.563  2.4749    34.877  -58.6625  29.588  9.6842  4.1699 5.9839  2.9451 3.700346       5.105104 
1 1 1 -16 14 11 o 8.2280  2.6553 -25.0694  24.198  -51.7775  34.095  2.0380    34.349  6.8892  3.3402 9.5669  4.1288 -2.677679      5.310700 
1 1 1 -16 14 12 o 7.6607  2.5945 -42.7741  26.149  -37.8686  32.978  -51.0810  42.914  7.2273  3.4464 8.0940  3.8791 -0.8667135     5.188959 
1 1 1 -16 14 13 o 11.431  3.4990 4.2591    35.920  27.325    50.936  -18.5600  50.663  12.662  5.2191 10.200  4.6619 2.461459       6.998016 
1 1 1 -16 14 14 o 8.5045  2.7874 -29.2582  28.308  -80.4930  47.786  -1.5561   35.138  7.7263  3.7907 9.2826  4.0876 -1.556215      5.574755 
1 1 1 -16 14 15 o 21.221  3.1134 126.780   30.477  113.866   42.289  140.736   43.961  19.963  4.5445 22.479  4.2570 -2.516665      6.226892 
1 1 1 -16 14 16 o 15.972  3.2060 76.317    27.331  104.267   37.507  44.672    39.909  19.092  4.2311 12.851  4.8179 6.240347       6.412023 
1 1 1 -16 14 17 o 9.6074  2.9199 10.387    23.926  7.7586    31.861  13.787    36.234  9.1987  3.9731 10.016  4.2800 -0.8174334     5.839880 
1 1 1 -16 14 18 o 17.096  3.2984 94.009    27.971  110.145   39.869  78.370    39.251  18.760  4.5120 15.432  4.8125 3.327793       6.596834 
1 1 1 -16 14 19 o 10.949  3.2804 31.835    29.599  16.613    52.110  39.086    35.964  10.556  4.7870 11.341  4.4865 -0.7853937     6.560835 
1 1 1 -16 15 1  o 11.142  3.1874 20.855    27.087  1.0492    36.759  44.388    40.069  9.4309  4.1655 12.853  4.8257 -3.422169      6.374830 
1 1 1 -16 15 2  o 13.005  3.3536 44.213    27.323  33.565    38.539  54.974    38.743  12.029  4.6782 13.982  4.8064 -1.952412      6.707193 
1 1 1 -16 15 3  o 10.010  3.0118 7.8194    25.512  18.511    35.633  -3.4247   36.542  10.707  4.3837 9.3131  4.1313 1.394176       6.023652 
1 1 1 -16 15 4  o 7.1283  2.4440 -49.8744  25.163  -68.5655  41.816  -39.2635  31.506  7.3490  3.5930 6.9075  3.3140 0.4415460      4.887972 
1 1 1 -16 15 5  o 11.825  3.5315 16.969    34.194  14.677    49.161  19.117    47.591  11.754  5.0031 11.896  4.9856 -0.1419058     7.063082 
1 1 1 -16 15 6  o 10.874  3.1488 -3.0479   28.401  -39.3854  36.880  49.900    44.519  7.7110  3.6680 14.037  5.1192 -6.325562      6.297696 
1 1 1 -16 15 7  o 9.6781  2.9406 4.0678    24.361  0.1754    36.787  7.1079    32.511  9.6943  4.2276 9.6619  4.0886 0.3238869E-01  5.881282 
1 1 1 -16 15 8  o 6.7252  2.2872 -49.3154  22.308  -20.5991  30.675  -81.5508  32.500  7.6752  3.5509 5.7752  2.8836 1.900012       4.574321 
1 1 1 -16 15 9  o 8.4428  2.6963 -11.8673  23.074  -9.5666   33.504  -13.9431  31.824  8.6850  3.8971 8.2006  3.7273 0.4843588      5.392633 
1 1 1 -16 15 10 o 6.8599  2.3432 -46.4953  22.889  -36.8606  34.309  -54.2235  30.727  7.4469  3.5411 6.2729  3.0697 1.174002       4.686349 
1 1 1 -16 15 11 o 11.498  3.1357 27.045    24.493  36.508    35.574  18.516    33.772  12.360  4.5653 10.635  4.2998 1.724629       6.271409 
1 1 1 -16 15 12 o 10.259  3.0879 8.1265    26.981  20.652    35.073  -10.0336  42.231  10.877  4.3874 9.6414  4.3465 1.235896       6.175834 
1 1 1 -16 15 13 o 14.098  3.6617 44.972    35.674  89.786    50.920  1.7731    49.994  17.264  5.4946 10.932  4.8416 6.332509       7.323380 
1 1 1 -16 15 14 o 16.599  3.9235 84.996    36.452  87.949    52.953  82.337    50.255  16.813  5.6207 16.385  5.4756 0.4282017      7.846991 
1 1 1 -16 15 15 o 14.556  3.2962 62.692    25.853  60.204    35.554  65.485    37.661  14.299  4.5955 14.812  4.7266 -0.5126181     6.592412 
1 1 1 -16 15 16 o 17.816  3.2177 95.764    27.428  84.728    37.172  108.954   40.639  16.660  4.5505 18.972  4.5505 -2.312464      6.435380 
1 1 1 -16 15 17 o 8.7659  2.7783 0.2903    23.946  1.2802    32.422  -0.8979   35.520  8.6738  3.8669 8.8581  3.9904 -0.1843424     5.556683 
1 1 1 -16 15 18 o 9.2690  2.8745 9.1689    24.762  23.281    35.221  -4.6219   34.819  10.142  4.2718 8.3956  3.8474 1.746796       5.748933 
1 1 1 -16 16 1  o 10.784  2.8809 8.5032    25.963  64.397    35.995  -52.1127  37.484  14.502  4.6201 7.0652  3.4428 7.437059       5.761790 
1 1 1 -16 16 2  o 11.089  3.1524 26.437    25.574  30.518    35.774  22.172    36.575  11.397  4.4854 10.781  4.4307 0.6166239      6.304755 
1 1 1 -16 16 3  o 9.5956  2.8955 3.2049    24.565  -19.4977  34.646  26.158    34.837  8.1020  3.7574 11.089  4.4065 -2.987186      5.790935 
1 1 1 -16 16 4  o 7.7656  2.6193 -37.2912  26.066  -32.8916  41.771  -40.0971  33.359  8.4502  3.9849 7.0810  3.4006 1.369212       5.238641 
1 1 1 -16 16 5  o 9.9057  3.1479 -8.0125   31.403  -25.7734  47.861  5.4131    41.612  9.4619  4.3977 10.349  4.5053 -0.8875933     6.295793 
1 1 1 -16 16 6  o 10.507  3.1361 10.058    28.000  27.482    36.090  -16.2876  44.378  11.479  4.5091 9.5346  4.3598 1.944104       6.272187 
1 1 1 -16 16 7  o 13.616  3.3026 49.519    26.143  59.298    36.882  39.644    37.063  14.593  4.6796 12.639  4.6616 1.953651       6.605244 
1 1 1 -16 16 8  o 10.975  3.0319 22.440    23.909  37.838    32.632  4.5928    35.132  12.267  4.3953 9.6839  4.1774 2.582692       6.063770 
1 1 1 -16 16 9  o 9.9334  2.7556 -3.5328   23.256  47.201    33.646  -49.9444  32.181  13.268  4.4802 6.5984  3.2097 6.670083       5.511261 
1 1 1 -16 16 10 o 16.654  3.1753 78.490    26.084  92.564    36.949  64.508    36.827  18.203  4.3213 15.105  4.6536 3.097908       6.350551 
1 1 1 -16 16 11 o 8.5605  2.7039 -6.4633   22.622  -12.8611  31.812  0.0814    32.175  8.1437  3.7112 8.9773  3.9333 -0.8335800     5.407726 
1 1 1 -16 16 12 o 9.6594  2.9892 -15.8879  26.804  -45.1157  33.707  34.383    44.206  6.9361  3.3528 12.383  4.9498 -5.446586      5.978458 
1 1 1 -16 16 13 o 10.237  3.1786 -0.3386   31.256  -29.9332  45.757  25.549    42.795  8.9279  4.1980 11.546  4.7739 -2.618393      6.357152 
1 1 1 -16 16 14 o 11.472  3.4319 21.087    33.208  40.987    46.521  0.4122    47.419  12.653  5.0707 10.292  4.6259 2.360887       6.863743 
1 1 1 -16 16 15 o 8.1511  2.6173 -7.7033   22.256  -15.6709  32.616  -0.7599   30.447  7.8624  3.6460 8.4398  3.7561 -0.5773864     5.234672 
1 1 1 -16 16 16 o 8.6424  2.7465 -0.7315   23.648  1.0206    33.053  -2.5688   33.847  8.7061  3.8912 8.5787  3.8771 0.1273727      5.492995 
1 1 1 -16 16 17 f 11.066  3.0691 33.852    24.992  51.926    33.826  12.127    37.086  12.607  4.4794 9.5250  4.1966 3.081558       6.138179 
1 1 1 -16 17 1  o 8.0625  2.6444 -19.5762  25.344  4.9305    34.520  -48.2340  37.329  9.0748  4.0209 7.0502  3.4356 2.024594       5.288767 
1 1 1 -16 17 2  o 11.846  3.2424 37.540    26.276  27.715    36.294  48.361    38.091  10.942  4.4456 12.749  4.7210 -1.806609      6.484726 
1 1 1 -16 17 3  o 10.836  3.1149 23.621    25.645  10.969    36.012  36.639    36.528  9.8361  4.2363 11.835  4.5678 -1.999046      6.229849 
1 1 1 -16 17 4  o 10.210  3.0985 7.1163    26.969  31.539    42.686  -9.1109   34.794  11.843  4.8174 8.5768  3.8980 3.265946       6.196906 
1 1 1 -16 17 5  o 14.825  3.6720 59.705    35.810  106.312   50.793  13.642    50.495  18.320  5.4280 11.330  4.9467 6.989681       7.343927 
1 1 1 -16 17 6  o 12.802  3.3350 42.396    29.524  65.110    36.867  1.7810    49.298  14.917  4.6661 10.688  4.7662 4.229549       6.670051 
1 1 1 -16 17 7  o 7.2341  2.4270 -36.5996  23.042  -12.9186  32.762  -59.7815  32.415  8.2083  3.7505 6.2599  3.0813 1.948384       4.853915 
1 1 1 -16 17 8  o 7.3013  2.4155 -27.6333  21.375  -6.5358   31.000  -46.7537  29.512  8.3480  3.7471 6.2546  3.0493 2.093421       4.831042 
1 1 1 -16 17 9  o 9.2276  2.8290 3.2837    23.170  11.975    33.236  -4.9333   32.317  9.8488  4.1490 8.6064  3.8470 1.242389       5.658052 
1 1 1 -16 17 10 o 12.078  3.1352 35.615    24.586  54.670    35.294  17.653    34.267  13.811  4.5879 10.346  4.2742 3.464738       6.270385 
1 1 1 -16 17 11 o 8.1960  2.6535 -13.6426  23.450  -5.3839   33.426  -21.6469  32.907  8.6579  3.8882 7.7342  3.6119 0.9237223      5.306989 
1 1 1 -16 17 12 o 6.6948  2.2942 -46.3569  22.256  -63.8570  29.667  -23.8311  33.659  5.6979  2.8302 7.6916  3.6115 -1.993711      4.588370 
1 1 1 -16 17 13 o 10.868  3.3604 10.615    33.387  -9.0750   44.999  34.729    49.798  9.5298  4.3696 12.206  5.1065 -2.676047      6.720851 
1 1 1 -16 17 14 o 15.797  3.9232 86.831    37.305  66.611    52.053  108.185   53.492  14.148  5.4550 17.446  5.6401 -3.297227      7.846495 
1 1 1 -16 17 15 o 8.3569  2.7717 -16.3357  26.554  -11.9807  44.732  -18.7057  32.998  9.0925  4.2345 7.6212  3.5776 1.471292       5.543469 
1 1 1 -16 17 16 o 12.665  3.4585 55.199    29.573  50.605    47.791  58.050    37.647  12.306  5.0619 13.023  4.7140 -0.7171936     6.917003 
1 1 1 -16 18 1  o 9.3881  2.9171 10.669    25.938  25.717    34.962  -7.7541   38.685  10.231  4.2794 8.5450  3.9655 1.686297       5.834231 
1 1 1 -16 18 2  o 10.776  3.1706 27.774    27.073  18.974    37.576  37.272    39.040  10.092  4.3366 11.459  4.6265 -1.367370      6.341193 
1 1 1 -16 18 3  o 7.1909  2.4371 -33.6275  24.126  -22.8122  33.368  -45.4736  34.923  7.5242  3.5523 6.8577  3.3376 0.6664295      4.874275 
1 1 1 -16 18 4  o 8.7581  2.8643 -21.4291  27.181  14.856    44.969  -42.3168  34.118  10.606  4.6483 6.9106  3.3483 3.694929       5.728676 
1 1 1 -16 18 5  o 13.962  3.8239 61.072    36.542  69.950    50.826  51.573    52.574  14.619  5.4455 13.305  5.3699 1.313627       7.647840 
1 1 1 -16 18 6  o 11.803  3.4322 32.302    30.234  34.087    37.261  28.860    51.729  11.630  4.5775 11.975  5.1154 -0.3452301     6.864485 
1 1 1 -16 18 7  o 6.5910  2.2734 -48.9737  23.245  -50.6012  32.254  -47.2148  33.531  6.4479  3.1531 6.7342  3.2759 -0.2863173     4.546813 
1 1 1 -16 18 8  o 8.2075  2.6171 -8.5553   22.209  -24.6601  32.402  5.7136    30.499  7.4642  3.5168 8.9509  3.8767 -1.486615      5.234165 
1 1 1 -16 18 9  o 8.2973  2.6869 -13.8909  24.712  -49.3776  42.246  4.5687    30.469  7.7382  3.7436 8.8564  3.8552 -1.118154      5.373767 
1 1 1 -16 18 10 o 7.7763  2.6226 -32.9788  24.436  -11.7329  43.068  -43.0646  29.674  9.2316  4.2483 6.3211  3.0765 2.910529       5.245273 
1 1 1 -16 18 11 o 8.5448  2.6332 -10.6390  22.786  26.355    31.571  -50.8603  32.919  10.597  4.1999 6.4927  3.1772 4.104117       5.266340 
1 1 1 -16 18 12 o 9.0083  2.7797 6.5438    22.544  8.9879    31.490  3.9741    32.289  9.1378  3.9484 8.8787  3.9137 0.2591391      5.559354 
1 1 1 -16 18 13 o 8.2263  2.7239 -18.7598  25.413  -28.4032  31.807  -1.7372   42.259  7.0725  3.3759 9.3801  4.2757 -2.307627      5.447798 
1 1 1 -16 18 14 o 12.667  3.5792 48.732    33.168  79.884    50.706  25.435    43.850  14.559  5.4360 10.776  4.6577 3.783735       7.158483 
1 1 1 -16 18 15 o 7.4015  2.4739 -19.0359  23.017  -13.6480  33.029  -24.1224  32.092  7.6835  3.5980 7.1194  3.3963 0.5640912      4.947799 
1 1 1 -16 19 3  o 6.8223  2.3425 -38.5493  23.948  -37.8667  33.392  -39.2722  34.363  6.7884  3.2946 6.8562  3.3308 -0.6777000E-01 4.684925 
1 1 1 -16 19 4  o 10.295  2.8966 -43.1728  27.055  87.618    45.217  -116.1091 33.767  15.547  5.1940 5.0418  2.5659 10.50561       5.793204 
1 1 1 -16 19 5  o 10.888  3.3819 20.315    33.982  7.0811    46.762  35.124    49.468  10.077  4.5553 11.698  5.0000 -1.621837      6.763899 
1 1 1 -16 19 6  o 12.759  3.5146 37.301    30.707  8.7966    37.612  94.271    53.173  9.5647  4.2196 15.953  5.6218 -6.388787      7.029204 
1 1 1 -16 19 7  o 10.658  3.1121 25.911    25.675  25.907    35.994  25.915    36.635  10.640  4.3867 10.676  4.4157 -0.3577614E-01 6.224264 
1 1 1 -16 19 8  o 9.7750  2.8515 6.5578    23.912  45.427    35.167  -26.8674  32.612  12.289  4.5391 7.2612  3.4527 5.027476       5.703004 
1 1 1 -16 19 9  o 7.9304  2.5924 -12.4526  23.131  -19.9955  34.277  -6.1451   31.345  7.7535  3.6418 8.1072  3.6904 -0.3537364     5.184782 
1 1 1 -16 19 10 o 9.4985  2.7701 3.4865    23.361  44.284    33.392  -35.6214  32.693  12.098  4.4304 6.8986  3.3265 5.199861       5.540213 
1 1 1 -16 19 11 o 10.290  3.0173 23.056    24.417  33.846    35.673  13.546    33.491  11.116  4.4455 9.4648  4.0808 1.651395       6.034522 
1 1 1 -16 19 12 o 6.7068  2.2923 -36.3584  22.448  -23.4429  31.292  -50.0502  32.219  7.1301  3.3879 6.2835  3.0888 0.8465862      4.584641 
1 1 1 -16 19 13 o 9.0515  2.9072 0.4105    26.559  -12.4056  33.860  20.905    42.818  7.8451  3.6637 10.258  4.5148 -2.412873      5.814354 
1 1 1 -16 20 6  o 9.8231  3.0213 8.7346    30.345  43.920    37.720  -55.7992  51.085  11.662  4.6007 7.9839  3.9175 3.678533       6.042638 
1 1 1 -16 20 7  o 7.6756  2.5150 -18.4760  23.043  -48.2746  32.927  10.124    32.258  6.3868  3.1361 8.9644  3.9327 -2.577681      5.030081 
1 1 1 -16 20 8  o 9.2590  2.8426 11.909    23.493  24.803    34.404  0.6438    32.157  10.140  4.2436 8.3779  3.7833 1.762214       5.685210 
1 1 1 -16 20 9  o 7.9707  2.5785 -6.0881   22.390  -20.1871  33.059  5.8591    30.432  7.4186  3.5125 8.5228  3.7759 -1.104219      5.157080 
1 1 1 -16 20 10 o 8.9637  2.7965 9.5935    23.346  14.261    34.023  5.4403    32.094  9.3178  4.0645 8.6096  3.8422 0.7081890      5.593090 
1 1 1 -15 0  1  o 16.419  4.7109 94.220    42.310  42.830    64.724  132.566   55.910  11.865  6.9143 20.972  6.4001 -0.000000      0.000000 
1 1 1 -15 0  2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -15 0  3  o 11.421  4.3429 41.184    35.897  8.8001    53.692  67.361    48.272  9.1059  5.7608 13.735  6.5006 -0.000000      0.000000 
1 1 1 -15 0  4  o 53.991  2.4928 708.461   63.031  825.658   91.070  600.705   87.325  58.396  3.2945 49.587  3.7421 -0.000000      0.000000 
1 1 1 -15 0  5  o 6.6068  3.1726 -21.4128  29.693  -15.9799  38.161  -29.7489  47.270  6.4465  4.3386 6.7671  4.6302 -0.000000      0.000000 
1 1 1 -15 0  6  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -15 0  7  o 19.946  4.0571 130.691   39.237  194.423   52.916  52.854    58.479  27.457  4.3743 12.435  6.8343 -0.000000      0.000000 
1 1 1 -15 0  8  o 19.572  3.9457 110.652   39.712  32.886    52.804  211.905   60.253  10.629  6.2224 28.515  4.8534 -0.000000      0.000000 
1 1 1 -15 0  9  o 73.371  2.4071 1299.51   83.780  1297.36   117.085 1301.76   119.931 73.319  3.3651 73.423  3.4427 -0.000000      0.000000 
1 1 1 -15 0  10 o 10.198  4.2299 29.571    34.560  35.066    50.878  24.863    47.092  10.697  6.1749 9.7001  5.7826 -0.000000      0.000000 
1 1 1 -15 0  11 o 28.874  3.5734 219.528   42.640  161.172   58.369  286.310   62.441  23.935  5.9072 33.813  4.0227 -0.000000      0.000000 
1 1 1 -15 0  12 o 10.190  4.1527 30.616    32.952  42.849    46.849  18.637    46.358  11.187  6.1283 9.1934  5.6056 -0.000000      0.000000 
1 1 1 -15 0  13 f 109.055 2.5409 2868.11   131.792 2862.29   187.873 2873.75   184.928 108.935 3.6258 109.176 3.5608 -0.000000      0.000000 
1 1 1 -15 0  14 o 12.099  4.6001 50.424    36.087  58.938    56.736  44.639    46.767  12.865  6.8411 11.333  6.1516 -0.000000      0.000000 
1 1 1 -15 0  15 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -15 0  16 o 43.425  2.7735 466.735   56.237  459.604   81.694  473.158   77.533  43.045  4.0632 43.805  3.7763 -0.000000      0.000000 
1 1 1 -15 0  17 o 7.8931  3.5772 -0.5978   31.282  -20.2361  44.653  18.328    43.836  6.8541  4.6367 8.9322  5.4485 -0.000000      0.000000 
1 1 1 -15 0  18 o 14.126  4.5735 72.853    34.614  58.431    52.356  84.050    46.134  12.600  6.6066 15.652  6.3262 -0.000000      0.000000 
1 1 1 -15 0  19 o 11.355  4.0487 30.525    34.801  -26.7965  49.375  87.114    49.059  6.9722  4.7604 15.738  6.5504 -0.000000      0.000000 
1 1 1 -15 0  20 o 7.2202  3.4035 -17.9632  33.109  9.7561    45.416  -49.4040  48.369  8.3362  5.2841 6.1043  4.2911 -0.000000      0.000000 
1 1 1 -15 0  21 o 11.101  4.4653 44.424    37.048  33.290    50.870  56.999    54.064  10.114  6.0191 12.088  6.5973 -0.000000      0.000000 
1 1 1 -15 0  22 o 8.9584  3.9535 16.488    35.130  36.779    50.897  -1.9743   48.549  10.183  6.0389 7.7341  5.1043 -0.000000      0.000000 
1 1 1 -15 0  23 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -15 0  24 o 14.047  4.7709 87.925    38.334  64.712    52.341  114.784   56.301  11.673  6.4473 16.422  7.0340 -0.000000      0.000000 
1 1 1 -15 1  1  o 10.159  2.9888 -6.3475   26.316  28.356    37.284  -40.7987  37.148  12.365  4.6525 7.9540  3.7530 4.410913       5.977580 
1 1 1 -15 1  2  o 35.695  1.9866 307.451   33.684  276.001   47.532  339.178   47.741  33.840  2.9456 37.550  2.6662 -3.710167      3.973117 
1 1 1 -15 1  3  o 33.758  1.9892 275.202   31.848  242.617   45.042  307.780   45.037  31.733  2.9766 35.782  2.6396 -4.048109      3.978339 
1 1 1 -15 1  4  o 31.360  2.0743 236.746   31.019  237.622   44.076  235.887   43.660  31.417  2.9422 31.303  2.9249 0.1131191      4.148669 
1 1 1 -15 1  5  o 27.089  2.2020 176.914   28.405  187.967   40.259  165.956   40.084  27.940  3.0217 26.237  3.2039 1.702747       4.404037 
1 1 1 -15 1  6  f 40.633  1.8569 396.437   35.966  410.681   51.216  382.579   50.519  41.356  2.5971 39.909  2.6546 1.446339       3.713757 
1 1 1 -15 1  7  o 20.550  2.8826 106.120   27.234  97.180    38.770  114.829   38.266  19.638  4.2625 21.462  3.8820 -1.823980      5.765296 
1 1 1 -15 1  8  o 16.721  3.2421 70.130    26.705  78.238    38.160  62.349    37.385  17.598  4.5229 15.845  4.6464 1.752789       6.484195 
1 1 1 -15 1  9  o 32.988  2.1216 262.392   33.307  245.470   47.378  278.925   46.833  31.923  3.1124 34.053  2.8841 -2.130432      4.243230 
1 1 1 -15 1  10 o 34.559  2.0554 287.086   33.839  269.724   47.095  305.618   48.654  33.475  2.9503 35.643  2.8626 -2.167702      4.110845 
1 1 1 -15 1  11 o 43.426  1.8351 453.574   37.957  439.513   54.452  466.864   52.938  42.761  2.6704 44.091  2.5179 -1.330204      3.670270 
1 1 1 -15 1  12 o 33.121  2.1140 269.124   32.732  216.142   47.435  317.282   45.225  29.911  3.3258 36.331  2.6105 -6.420210      4.227944 
1 1 1 -15 1  13 o 35.402  1.9826 301.440   33.448  313.755   48.344  290.133   46.325  36.094  2.8088 34.710  2.7988 1.384117       3.965206 
1 1 1 -15 1  14 o 17.613  3.5688 63.562    29.679  121.857   57.020  41.900    34.758  21.745  5.4963 13.481  4.5536 8.264327       7.137511 
1 1 1 -15 1  15 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -15 1  16 o 46.258  1.8364 516.552   40.484  529.602   56.790  503.067   57.729  46.864  2.5412 45.652  2.6518 1.211964       3.672898 
1 1 1 -15 1  17 o 28.772  2.1782 201.697   29.819  210.521   41.470  192.250   42.908  29.448  2.9533 28.097  3.2026 1.351044       4.356415 
1 1 1 -15 1  18 o 8.1052  2.6133 -18.2396  22.268  -17.9679  30.242  -18.5613  32.910  7.9135  3.6110 8.2969  3.7785 -0.3833609     5.226527 
1 1 1 -15 1  19 o 18.221  3.0495 87.213    26.066  91.464    35.658  82.334    38.199  18.758  4.1009 17.684  4.5145 1.074181       6.098987 
1 1 1 -15 1  20 o 12.242  3.2313 32.142    25.349  35.172    36.178  29.219    35.529  12.541  4.6086 11.944  4.5306 0.5968990      6.462652 
1 1 1 -15 1  21 o 10.582  3.0668 15.249    24.786  9.6990    35.852  20.331    34.305  10.249  4.3128 10.915  4.3613 -0.6660233     6.133657 
1 1 1 -15 1  22 o 44.379  1.9091 493.282   40.333  458.979   55.400  531.971   58.835  42.726  2.7192 46.031  2.6804 -3.305782      3.818158 
1 1 1 -15 1  23 o 14.762  5.4101 67.657    49.809  67.657    49.809  0.0000    0.0000  14.762  5.4101 ?       ?      ?              ?        
1 1 1 -15 1  24 o 9.9215  2.9800 17.028    24.669  9.3264    34.090  25.494    35.743  9.2962  4.0615 10.547  4.3619 -1.250566      5.960028 
1 1 1 -15 2  1  o 13.131  3.7435 17.918    32.814  38.243    62.613  10.221    38.530  15.241  5.9530 11.021  4.5406 4.220108       7.487050 
1 1 1 -15 2  2  o 36.979  1.9219 329.131   33.885  322.683   47.926  335.576   47.917  36.614  2.7450 37.345  2.6907 -0.7312241     3.843845 
1 1 1 -15 2  3  o 13.138  3.1667 39.050    23.888  33.060    34.626  44.491    32.997  12.593  4.5259 13.683  4.4304 -1.090543      6.333425 
1 1 1 -15 2  4  o 11.919  3.1499 26.575    24.056  25.020    35.426  27.905    32.769  11.912  4.5228 11.926  4.3856 -0.1342964E-01 6.299874 
1 1 1 -15 2  5  o 28.315  2.2039 193.437   29.717  183.794   42.311  202.825   41.747  27.608  3.2139 29.022  3.0166 -1.413540      4.407868 
1 1 1 -15 2  6  o 34.095  2.1015 280.899   34.028  259.554   49.017  300.752   47.274  32.823  3.1318 35.368  2.8031 -2.545555      4.203018 
1 1 1 -15 2  7  o 19.790  3.0520 98.325    28.027  114.761   40.778  83.609    38.584  21.398  4.1462 18.181  4.4796 3.216534       6.103903 
1 1 1 -15 2  8  o 30.678  2.1741 227.264   31.709  210.476   45.307  243.381   44.394  29.550  3.2153 31.806  2.9271 -2.255512      4.348109 
1 1 1 -15 2  9  o 41.105  1.9057 406.136   37.339  396.584   53.054  415.511   52.560  40.621  2.7390 41.589  2.6503 -0.9686432     3.811314 
1 1 1 -15 2  10 o 29.862  2.1816 214.626   31.013  197.993   43.158  232.384   44.595  28.659  3.1580 31.064  3.0106 -2.404863      4.363125 
1 1 1 -15 2  11 o 15.488  3.1255 57.908    25.690  86.983    36.734  30.074    35.942  18.550  4.2447 12.425  4.5889 6.125696       6.251016 
1 1 1 -15 2  12 o 21.153  2.7950 110.946   27.517  97.726    38.925  124.152   38.906  19.664  4.2733 22.641  3.6036 -2.977285      5.589912 
1 1 1 -15 2  13 o 40.443  1.8468 394.115   35.501  357.223   50.104  431.310   50.310  38.522  2.7276 42.363  2.4905 -3.840252      3.693546 
1 1 1 -15 2  14 o 13.028  3.5319 27.441    28.704  39.863    52.235  22.068    34.357  14.551  5.4998 11.505  4.4329 3.046404       7.063868 
1 1 1 -15 2  15 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -15 2  16 o 34.321  2.4199 282.796   38.644  304.510   62.789  269.557   49.029  35.300  3.7301 33.341  3.0839 1.959148       4.839814 
1 1 1 -15 2  17 o 29.369  2.2033 211.046   30.673  226.517   42.278  193.851   44.570  30.551  2.9021 28.186  3.3161 2.364283       4.406618 
1 1 1 -15 2  18 o 12.566  3.1863 34.525    24.406  41.130    34.222  27.690    34.815  13.208  4.5180 11.924  4.4941 1.283672       6.372534 
1 1 1 -15 2  19 o 26.241  2.3460 171.490   29.088  189.004   40.112  152.066   42.243  27.741  3.0323 24.741  3.5805 3.000055       4.692008 
1 1 1 -15 2  20 o 16.482  3.1573 73.041    25.700  84.598    35.443  60.229    37.319  17.850  4.2290 15.113  4.6892 2.736876       6.314521 
1 1 1 -15 2  21 o 13.038  3.2691 41.990    25.896  30.196    37.819  52.402    35.534  12.026  4.6460 14.049  4.6004 -2.023870      6.538260 
1 1 1 -15 2  22 o 10.766  3.0381 15.545    24.761  -6.8343   33.522  42.417    36.733  8.7229  3.9072 12.808  4.6533 -4.085522      6.076156 
1 1 1 -15 2  23 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -15 2  24 o 15.648  3.0743 76.255    27.076  31.432    37.689  124.066   38.925  11.061  4.5161 20.236  4.1725 -9.174751      6.148587 
1 1 1 -15 3  1  o 9.0045  3.0269 -59.6139  27.996  -11.0789  58.136  -74.2678  31.944  12.010  5.2740 5.9990  2.9723 6.010987       6.053873 
1 1 1 -15 3  2  o 19.554  2.9536 96.615    26.711  102.177   37.949  91.154    37.602  20.138  4.0915 18.971  4.2608 1.166861       5.907162 
1 1 1 -15 3  3  o 17.704  3.0159 79.405    25.164  82.227    35.307  76.492    35.875  18.029  4.1870 17.378  4.3417 0.6509666      6.031741 
1 1 1 -15 3  4  o 11.609  2.9330 22.259    22.905  -7.8701   33.487  48.749    31.399  9.1151  4.0027 14.103  4.2881 -4.987671      5.865985 
1 1 1 -15 3  5  o 8.7322  2.7143 -8.1038   21.917  -13.9299  31.397  -2.5668   30.608  8.4183  3.7754 9.0461  3.9008 -0.6278267     5.428560 
1 1 1 -15 3  6  o 33.604  2.0314 271.914   32.500  266.376   47.005  276.988   44.986  33.266  2.9632 33.941  2.7795 -0.6755371     4.062769 
1 1 1 -15 3  7  o 11.759  3.1803 23.500    24.887  24.089    35.218  22.913    35.174  11.814  4.5037 11.703  4.4914 0.1110582      6.360551 
1 1 1 -15 3  8  o 11.046  2.9930 9.3064    24.813  43.240    35.154  -24.3804  35.026  13.687  4.5797 8.4064  3.8547 5.280179       5.986004 
1 1 1 -15 3  9  o 34.465  2.0946 286.175   34.336  260.915   48.245  312.102   48.878  32.910  3.0742 36.020  2.8456 -3.110287      4.189114 
1 1 1 -15 3  10 o 22.472  2.7424 125.650   28.423  142.297   39.467  107.714   40.966  24.271  3.4101 20.674  4.2958 3.596674       5.484766 
1 1 1 -15 3  11 o 10.598  3.0357 11.731    23.949  6.4345    34.156  16.854    33.590  10.210  4.2467 10.986  4.3390 -0.7755022     6.071357 
1 1 1 -15 3  12 f 20.333  2.8457 102.688   27.042  88.248    38.070  117.393   38.418  18.659  4.3577 22.007  3.6608 -3.348757      5.691364 
1 1 1 -15 3  13 o 18.180  3.0278 83.283    26.159  60.886    36.063  108.153   38.001  15.609  4.5596 20.752  3.9851 -5.142620      6.055630 
1 1 1 -15 3  14 o 16.209  3.7024 60.976    35.647  16.704    53.745  95.747    47.631  13.084  5.3733 19.334  5.0948 -6.249546      7.404729 
1 1 1 -15 3  15 o 31.995  2.9830 247.552   45.510  247.552   45.510  0.0000    0.0000  31.995  2.9830 ?       ?      ?              ?        
1 1 1 -15 3  16 o 15.182  3.4292 45.045    28.718  93.844    48.616  18.891    35.591  19.051  5.2041 11.313  4.4671 7.738112       6.858414 
1 1 1 -15 3  17 o 52.846  2.1109 682.540   50.448  666.846   85.640  690.880   62.429  52.213  3.4397 53.480  2.4480 -1.267166      4.221861 
1 1 1 -15 3  18 o 27.565  2.6080 176.767   33.080  232.737   56.643  147.797   40.752  30.631  3.8780 24.500  3.4881 6.130247       5.215946 
1 1 1 -15 3  19 o 11.359  2.9148 18.661    23.503  -17.1264  33.797  52.177    32.707  8.4551  3.8423 14.263  4.3841 -5.807460      5.829532 
1 1 1 -15 3  20 o 16.001  3.0798 67.077    25.287  40.340    35.075  96.014    36.489  12.948  4.5656 19.053  4.1349 -6.105285      6.159698 
1 1 1 -15 3  21 o 12.550  3.2679 36.679    26.255  48.107    36.036  23.751    38.330  13.587  4.6363 11.513  4.6067 2.073522       6.535831 
1 1 1 -15 3  22 o 10.154  2.9522 14.377    23.582  26.615    31.849  -0.4744   35.084  11.031  4.2631 9.2773  4.0849 1.753948       5.904318 
1 1 1 -15 3  23 o 8.2667  2.7015 -19.0477  25.964  4.6757    30.268  -85.1354  50.519  8.8542  3.8484 7.6792  3.7926 1.175000       5.403092 
1 1 1 -15 3  24 o 9.2874  2.7627 2.1266    22.986  -30.5210  31.215  40.803    33.975  6.8779  3.2995 11.697  4.4320 -4.819078      5.525311 
1 1 1 -15 4  1  o 19.513  3.7919 77.508    33.478  152.264   67.183  52.813    38.613  24.214  5.8777 14.811  4.7923 9.402815       7.583746 
1 1 1 -15 4  2  o 44.127  1.8055 467.898   37.949  437.932   52.906  499.654   54.464  42.666  2.6004 45.588  2.5054 -2.922207      3.610976 
1 1 1 -15 4  3  o 13.976  3.1976 46.477    24.389  51.338    34.319  41.519    34.666  14.500  4.4964 13.453  4.5475 1.047503       6.395161 
1 1 1 -15 4  4  o 10.380  2.8835 9.2557    22.840  -19.3567  34.019  32.736    30.818  8.5102  3.8625 12.249  4.2824 -3.738786      5.766946 
1 1 1 -15 4  5  o 8.0857  2.6063 -19.6348  22.209  -21.8748  31.871  -17.5204  30.965  8.0374  3.6824 8.1339  3.6892 -0.9650612E-01 5.212500 
1 1 1 -15 4  6  o 30.285  2.1719 221.616   31.273  209.497   45.132  232.809   43.374  29.472  3.2114 31.099  2.9248 -1.626926      4.343715 
1 1 1 -15 4  7  o 25.795  2.4409 160.809   30.010  165.566   42.319  155.997   42.564  26.185  3.3892 25.405  3.5135 0.7799511      4.881783 
1 1 1 -15 4  8  o 27.698  2.3085 185.740   30.377  172.992   43.791  197.565   42.175  26.761  3.4316 28.634  3.0888 -1.872765      4.617002 
1 1 1 -15 4  9  o 20.238  3.1349 103.601   29.416  100.459   41.922  106.649   41.287  19.917  4.5179 20.560  4.3472 -0.6428928     6.269718 
1 1 1 -15 4  10 o 18.253  3.5033 84.314    30.578  82.264    50.565  85.496    38.393  18.137  5.4254 18.370  4.4337 -0.2329369     7.006623 
1 1 1 -15 4  11 o 10.479  3.0652 8.1377    24.994  -21.7197  45.306  21.199    29.966  9.9858  4.5018 10.972  4.1611 -0.9864330     6.130346 
1 1 1 -15 4  12 o 20.709  2.8333 112.345   26.879  65.182    39.268  153.927   36.871  16.159  4.7687 25.259  3.0612 -9.099855      5.666676 
1 1 1 -15 4  13 o 40.329  1.8624 391.499   35.790  372.542   50.388  410.799   50.843  39.336  2.6863 41.322  2.5803 -1.985939      3.724762 
1 1 1 -15 4  14 o 31.220  2.9479 236.864   43.697  254.405   65.620  222.888   58.572  32.233  4.2693 30.207  4.0663 2.025679       5.895896 
1 1 1 -15 4  15 o 11.191  3.3005 9.7490    28.551  22.648    33.535  -24.2336  54.430  11.444  4.3871 10.938  4.9323 0.5066652      6.601042 
1 1 1 -15 4  16 o 51.270  2.4612 641.644   60.129  654.552   84.035  628.104   86.071  51.825  3.4005 50.715  3.5591 1.110279       4.922451 
1 1 1 -15 4  17 o 25.429  2.3731 157.980   28.679  141.139   39.840  176.093   41.317  24.000  3.4812 26.859  3.2260 -2.858828      4.746127 
1 1 1 -15 4  18 o 16.373  3.1852 69.803    25.786  60.968    36.762  78.360    36.180  15.404  4.6301 17.342  4.3753 -1.938175      6.370303 
1 1 1 -15 4  19 o 12.666  3.2169 35.481    25.271  48.098    35.293  22.205    36.202  13.870  4.5868 11.462  4.5117 2.408469       6.433899 
1 1 1 -15 4  20 o 11.559  2.9008 19.212    24.450  59.540    33.312  -27.8824  35.999  14.962  4.3856 8.1552  3.7982 6.806973       5.801663 
1 1 1 -15 4  21 o 11.216  3.0417 19.587    25.351  47.996    34.505  -13.7362  37.370  13.497  4.5371 8.9347  4.0525 4.562362       6.083448 
1 1 1 -15 4  22 o 18.548  3.1010 96.925    26.935  86.714    36.279  109.466   40.206  17.452  4.3693 19.643  4.4015 -2.191095      6.201901 
1 1 1 -15 4  23 o 10.588  3.2181 17.131    27.755  19.640    33.122  11.216    50.861  10.203  4.2075 10.973  4.8705 -0.7697935     6.436186 
1 1 1 -15 4  24 o 9.3396  2.7060 7.0336    22.643  41.743    30.369  -36.4154  33.978  11.704  4.2343 6.9756  3.3705 4.728198       5.411922 
1 1 1 -15 5  1  o 9.0538  2.9637 -26.3593  28.215  -103.9771 61.762  -5.8890   31.718  9.1515  4.4504 8.9560  3.9151 0.1955547      5.927413 
1 1 1 -15 5  2  o 27.167  2.3623 179.167   30.406  203.930   43.285  155.044   42.723  29.051  3.1246 25.282  3.5437 3.768353       4.724550 
1 1 1 -15 5  3  o 12.630  3.3761 28.068    26.625  34.836    45.892  24.635    32.688  13.678  5.1585 11.583  4.3567 2.094796       6.752161 
1 1 1 -15 5  4  o 16.166  3.4737 66.614    27.932  46.386    54.376  73.864    32.555  15.239  5.6411 17.094  4.0551 -1.855518      6.947389 
1 1 1 -15 5  5  o 11.861  3.1069 24.074    23.990  41.590    35.206  8.8910    32.777  13.503  4.5827 10.219  4.1964 3.283648       6.213771 
1 1 1 -15 5  6  o 26.462  2.4339 173.248   29.918  133.986   43.496  208.501   41.216  23.500  3.8815 29.424  2.9375 -5.923899      4.867741 
1 1 1 -15 5  7  o 21.227  2.8703 118.592   28.694  41.791    40.415  196.657   40.747  13.881  4.9002 28.573  2.9906 -14.69159      5.740669 
1 1 1 -15 5  8  f 25.933  2.4306 162.399   30.027  172.871   43.095  152.517   41.861  26.751  3.3784 25.115  3.4954 1.635679       4.861170 
1 1 1 -15 5  9  o 39.689  1.9444 378.869   36.796  386.738   52.311  371.162   51.768  40.099  2.7358 39.280  2.7638 0.8193703      3.888855 
1 1 1 -15 5  10 f 25.204  2.4931 153.850   29.935  160.005   42.104  147.558   42.570  25.724  3.4325 24.684  3.6167 1.039759       4.986227 
1 1 1 -15 5  11 o 27.081  2.2636 177.583   29.144  165.075   41.707  189.519   40.743  26.130  3.3472 28.031  3.0481 -1.900990      4.527108 
1 1 1 -15 5  12 o 15.138  3.2669 56.371    25.899  64.446    36.500  48.182    36.755  16.014  4.5602 14.262  4.6792 1.752150       6.533742 
1 1 1 -15 5  13 o 30.385  2.1385 222.823   30.964  226.751   44.742  219.213   42.897  30.637  3.0626 30.133  2.9854 0.5037861      4.276940 
1 1 1 -15 5  14 o 16.453  3.8390 65.569    35.197  52.897    53.589  75.182    46.677  15.618  5.6287 17.289  5.2219 -1.670403      7.677930 
1 1 1 -15 5  15 o 11.601  3.2881 17.920    27.631  31.368    32.806  -14.9085  51.258  12.207  4.4033 10.995  4.8845 1.212005       6.576224 
1 1 1 -15 5  16 o 19.552  3.6767 99.689    38.310  152.505   52.666  40.339    55.829  24.387  4.6992 14.716  5.6559 9.671735       7.353385 
1 1 1 -15 5  17 o 19.046  2.9357 93.355    25.914  88.690    36.832  97.929    36.465  18.539  4.2563 19.554  4.0443 -1.014500      5.871312 
1 1 1 -15 5  18 o 31.231  2.1424 238.864   31.882  251.150   45.416  226.927   44.766  32.038  2.9728 30.423  3.0857 1.614294       4.284781 
1 1 1 -15 5  19 o 29.053  2.2106 208.870   30.567  195.324   43.341  222.276   43.118  28.077  3.2372 30.028  3.0113 -1.950964      4.421174 
1 1 1 -15 5  20 o 11.348  3.1411 23.963    24.701  25.010    34.417  22.850    35.473  11.395  4.4239 11.302  4.4605 0.9380913E-01  6.282283 
1 1 1 -15 5  21 o 11.170  3.0593 21.986    24.120  42.283    35.222  4.0618    33.100  12.886  4.5717 9.4538  4.0665 3.432075       6.118618 
1 1 1 -15 5  22 o 8.1274  2.6157 -14.9945  23.146  3.2831    29.789  -42.8442  36.771  8.8390  3.8297 7.4158  3.5637 1.423221       5.231359 
1 1 1 -15 5  23 o 14.605  2.9988 63.976    26.136  103.901   35.432  16.327    38.708  18.884  4.0558 10.326  4.4184 8.558113       5.997609 
1 1 1 -15 5  24 o 10.976  3.3300 29.469    31.000  25.615    41.145  34.528    47.145  10.592  4.5444 11.359  4.8687 -0.7669744     6.659994 
1 1 1 -15 6  1  o 9.8223  3.2021 -34.8886  28.850  -3.5882   59.574  -44.4784  32.975  12.501  5.4161 7.1440  3.4176 5.356668       6.404202 
1 1 1 -15 6  2  o 20.276  4.0294 103.647   37.585  0.0000    0.0000  103.647   37.585  ?       ?      20.276  4.0294 ?              ?        
1 1 1 -15 6  3  o 10.788  2.9011 9.3476    23.531  -25.1760  33.603  42.566    32.962  8.1268  3.7446 13.450  4.4320 -5.322824      5.802155 
1 1 1 -15 6  4  o 20.126  2.7834 98.283    26.047  130.373   39.559  73.725    34.606  23.194  3.5768 17.058  4.2656 6.135984       5.566816 
1 1 1 -15 6  5  o 16.065  3.0182 64.513    25.465  28.358    36.570  98.546    35.480  12.313  4.6127 19.816  3.8936 -7.503005      6.036315 
1 1 1 -15 6  6  o 33.637  2.0500 271.686   32.830  292.399   47.914  253.356   45.073  34.844  2.8837 32.431  2.9146 2.413120       4.100071 
1 1 1 -15 6  7  o 14.779  3.3380 52.599    26.558  51.008    37.748  54.158    37.372  14.622  4.7390 14.936  4.7022 -0.3139610     6.675987 
1 1 1 -15 6  8  o 13.634  3.2749 42.189    25.748  31.421    37.824  51.488    35.149  12.711  4.7050 14.557  4.5565 -1.846074      6.549716 
1 1 1 -15 6  9  o 21.894  2.9900 121.945   30.204  159.866   42.416  82.937    43.020  25.707  3.4602 18.082  4.8772 7.624422       5.980003 
1 1 1 -15 6  10 o 15.500  3.2640 58.323    27.109  82.195    38.188  34.073    38.489  17.996  4.4702 13.004  4.7573 4.992243       6.528003 
1 1 1 -15 6  11 o 10.384  3.0084 9.3941    23.799  14.513    34.238  4.6087    33.105  10.850  4.3494 9.9187  4.1576 0.9313765      6.016896 
1 1 1 -15 6  12 o 13.503  3.2516 41.638    25.107  45.148    35.232  38.016    35.789  13.853  4.5830 13.153  4.6139 0.6997023      6.503213 
1 1 1 -15 6  13 o 16.714  3.4528 75.357    30.908  24.814    56.295  97.168    36.981  13.827  5.5650 19.600  4.0889 -5.773509      6.905676 
1 1 1 -15 6  14 o 14.818  3.7488 48.039    33.761  35.808    51.692  57.137    44.584  14.159  5.4422 15.476  5.1572 -1.316809      7.497619 
1 1 1 -15 6  15 o 6.2769  2.1539 -48.5665  20.207  -57.4801  28.448  -39.4906  28.706  5.9213  2.9091 6.6326  3.1771 -0.7112522     4.307736 
1 1 1 -15 6  16 o 20.122  3.8162 104.602   38.281  73.536    52.729  139.221   55.664  17.152  5.6034 23.092  5.1823 -5.940117      7.632430 
1 1 1 -15 6  17 o 9.3372  2.8183 -1.9348   22.799  13.657    32.341  -17.3397  32.146  10.429  4.2107 8.2457  3.7472 2.182999       5.636630 
1 1 1 -15 6  18 o 13.847  3.0633 42.978    25.574  80.088    36.050  5.3794    36.286  17.481  4.3438 10.212  4.3204 7.268642       6.126524 
1 1 1 -15 6  19 o 20.386  3.2455 128.338   32.561  170.866   39.926  43.882    56.264  26.239  3.1910 14.533  5.6524 11.70554       6.490900 
1 1 1 -15 6  20 o 20.812  3.1264 98.815    30.264  56.344    36.599  190.661   53.821  14.541  4.6615 27.084  4.1674 -12.54295      6.252719 
1 1 1 -15 6  21 o 18.360  3.2140 94.887    27.977  96.187    38.732  93.468    40.456  18.554  4.4376 18.166  4.6504 0.3876972      6.427942 
1 1 1 -15 6  22 o 21.294  3.5330 132.886   34.150  152.561   57.263  122.026   42.543  22.060  5.4705 20.528  4.4725 1.532158       7.066097 
1 1 1 -15 6  23 o 17.675  3.0034 99.113    27.755  139.061   37.414  50.227    41.389  22.477  3.4908 12.874  4.8884 9.602676       6.006849 
1 1 1 -15 6  24 o 10.201  3.1137 16.270    27.144  47.805    44.535  -2.3684   34.238  12.013  4.9076 8.3891  3.8335 3.624256       6.227348 
1 1 1 -15 7  1  o 13.994  3.7553 21.560    31.734  73.951    62.889  3.6633    36.756  17.692  6.1213 10.297  4.3518 7.394563       7.510530 
1 1 1 -15 7  2  o 6.8771  2.3427 -48.3176  22.688  -44.3099  33.303  -51.7885  30.993  7.2054  3.4435 6.5488  3.1773 0.6565742      4.685423 
1 1 1 -15 7  3  o 29.560  2.1366 211.180   30.090  207.706   43.260  214.435   41.879  29.315  3.0947 29.805  2.9467 -0.4899063     4.273193 
1 1 1 -15 7  4  o 12.684  3.1089 35.296    23.774  16.534    36.952  48.548    31.056  11.324  4.5259 14.043  4.2634 -2.719254      6.217781 
1 1 1 -15 7  5  o 33.304  2.0574 271.185   32.153  222.340   46.365  316.438   44.628  30.335  3.2053 36.273  2.5801 -5.938793      4.114709 
1 1 1 -15 7  6  o 38.232  2.4837 385.527   40.853  266.438   67.902  453.090   51.145  33.040  4.3099 43.424  2.4700 -10.38460      4.967486 
1 1 1 -15 7  7  o 18.850  3.4908 86.221    31.142  112.170   50.999  70.792    39.325  20.940  5.1445 16.761  4.7197 4.178867       6.981505 
1 1 1 -15 7  8  o 26.038  2.5084 162.968   30.897  194.520   45.718  136.444   41.918  28.359  3.3808 23.717  3.7064 4.641846       5.016719 
1 1 1 -15 7  9  o 48.010  1.8574 556.010   42.368  504.815   60.186  606.299   59.651  45.791  2.7563 50.228  2.4905 -4.436646      3.714833 
1 1 1 -15 7  10 o 34.060  2.1344 280.307   34.559  253.964   48.675  307.084   49.075  32.426  3.1480 35.693  2.8833 -3.267395      4.268888 
1 1 1 -15 7  11 o 8.8942  2.7812 -13.2189  23.738  2.7364    33.966  -28.4515  33.188  9.8920  4.1821 7.8965  3.6674 1.995414       5.562393 
1 1 1 -15 7  12 o 28.640  2.2329 198.249   30.441  214.799   43.706  182.656   42.423  29.810  3.0747 27.469  3.2388 2.341278       4.465773 
1 1 1 -15 7  13 o 13.134  3.7665 14.044    37.983  -12.4820  52.347  43.537    55.197  11.266  4.9736 15.003  5.6576 -3.737185      7.532969 
1 1 1 -15 7  14 o 28.621  3.2277 198.869   44.052  198.869   44.052  0.0000    0.0000  28.621  3.2277 ?       ?      ?              ?        
1 1 1 -15 7  15 o 15.534  3.0639 59.890    25.608  92.900    35.902  25.705    36.535  19.088  4.0687 11.979  4.5822 7.109626       6.127851 
1 1 1 -15 7  16 o 34.207  2.8441 289.931   46.034  335.881   66.008  246.418   64.233  36.932  3.7481 31.482  4.2787 5.449860       5.688178 
1 1 1 -15 7  17 o 25.029  2.4717 154.563   29.482  159.773   41.554  149.282   41.834  25.471  3.4212 24.587  3.5682 0.8847637      4.943342 
1 1 1 -15 7  18 o 10.660  3.0284 16.140    23.528  17.264    32.785  14.947    33.785  10.702  4.2678 10.618  4.2979 0.8435726E-01  6.056870 
1 1 1 -15 7  19 o 34.812  2.0501 299.563   34.032  301.360   48.111  297.763   48.145  34.921  2.8892 34.703  2.9094 0.2175407      4.100259 
1 1 1 -15 7  20 o 13.133  3.1934 43.644    24.507  33.400    34.718  53.818    34.600  12.090  4.5012 14.176  4.5311 -2.085586      6.386879 
1 1 1 -15 7  21 o 8.4936  2.7129 -10.3320  23.472  -4.4036   33.138  -16.3006  33.250  8.8233  3.9231 8.1640  3.7480 0.6593180      5.425732 
1 1 1 -15 7  22 o 15.876  3.6905 75.487    31.141  96.845    52.968  64.205    38.497  17.155  5.6166 14.596  4.7888 2.558714       7.381008 
1 1 1 -15 7  23 o 10.715  3.0717 27.939    24.446  28.203    34.016  27.657    35.155  10.709  4.3203 10.721  4.3677 -0.1216888E-01 6.143441 
1 1 1 -15 8  1  o 21.243  3.8390 107.905   42.340  193.134   64.898  44.741    55.869  27.409  5.1546 15.077  5.6904 12.33193       7.677954 
1 1 1 -15 8  2  o 6.5368  2.2445 -53.2936  22.074  -44.6442  30.757  -62.4812  31.700  6.7742  3.2564 6.2994  3.0900 0.4748068      4.489100 
1 1 1 -15 8  3  o 10.652  2.9597 12.411    23.200  -7.9043   33.089  32.055    32.537  9.0257  3.9708 12.279  4.3900 -3.253543      5.919416 
1 1 1 -15 8  4  o 7.3582  2.4258 -52.2182  21.827  -0.3171   33.601  -90.1043  28.708  9.6170  4.1158 5.0994  2.5686 4.517566       4.851577 
1 1 1 -15 8  5  o 18.796  3.0297 90.008    26.585  80.854    38.214  98.594    37.008  17.827  4.4961 19.766  4.0622 -1.939791      6.059369 
1 1 1 -15 8  6  o 19.383  3.5553 100.818   33.220  118.178   41.291  68.965    55.932  21.672  4.1467 17.095  5.7763 4.577250       7.110622 
1 1 1 -15 8  7  o 47.035  2.2097 540.933   47.322  557.830   59.300  511.307   78.522  48.155  2.5824 45.915  3.5864 2.240112       4.419376 
1 1 1 -15 8  8  o 42.913  2.3137 454.655   45.139  479.535   56.869  412.289   74.209  44.634  2.6719 41.191  3.7781 3.442471       4.627416 
1 1 1 -15 8  9  o 20.092  3.2022 103.716   30.212  128.460   42.325  78.009    43.139  22.634  4.0711 17.549  4.9439 5.085342       6.404361 
1 1 1 -15 8  10 o 24.629  2.6409 147.973   30.897  156.545   42.766  138.613   44.687  25.403  3.5305 23.855  3.9285 1.547913       5.281816 
1 1 1 -15 8  11 o 8.6176  2.7358 -20.6830  24.107  -40.6440  33.497  0.7636    34.721  7.3895  3.5094 9.8458  4.1980 -2.456311      5.471673 
1 1 1 -15 8  12 o 15.606  3.1513 61.116    25.547  81.688    35.498  39.014    36.795  17.915  4.2241 13.297  4.6775 4.617581       6.302525 
1 1 1 -15 8  13 o 17.066  3.7479 71.621    35.668  101.868   48.781  36.873    52.285  19.862  5.1184 14.270  5.4761 5.592246       7.495736 
1 1 1 -15 8  14 o 18.332  3.8807 85.847    36.740  74.786    51.487  97.322    52.442  17.292  5.5274 19.372  5.4487 -2.080025      7.761479 
1 1 1 -15 8  15 o 32.236  2.6568 246.865   38.493  281.135   68.498  231.048   46.536  33.678  4.2653 30.795  3.1690 2.883188       5.313682 
1 1 1 -15 8  16 o 12.667  5.1639 20.082    49.181  0.0000    0.0000  20.082    49.181  ?       ?      12.667  5.1639 ?              ?        
1 1 1 -15 8  17 o 9.8191  2.7435 -14.1505  24.152  -72.4838  34.421  42.425    33.898  6.3724  3.1440 13.266  4.4968 -6.893229      5.486931 
1 1 1 -15 8  18 o 10.280  3.0093 8.4895    24.574  -4.8553   34.554  22.146    34.955  9.2535  4.0647 11.306  4.4388 -2.052629      6.018695 
1 1 1 -15 8  19 o 9.3322  2.8760 -2.9158   24.210  -12.6266  33.264  8.0222    35.303  8.5359  3.8519 10.128  4.2719 -1.592634      5.752071 
1 1 1 -15 8  20 o 10.864  3.0983 19.797    24.622  22.496    36.753  17.599    33.165  11.226  4.5041 10.503  4.2558 0.7226353      6.196677 
1 1 1 -15 8  21 o 11.272  3.1413 27.185    24.881  30.450    35.199  23.924    35.176  11.549  4.4766 10.994  4.4081 0.5552979      6.282583 
1 1 1 -15 8  22 o 12.189  3.6737 28.349    37.605  10.962    50.159  50.666    56.825  10.924  4.8433 13.453  5.5251 -2.528987      7.347390 
1 1 1 -15 8  23 o 12.016  3.2005 44.017    25.074  52.048    36.198  36.610    34.766  12.724  4.6198 11.309  4.4307 1.414541       6.401095 
1 1 1 -15 9  1  o 16.714  3.3653 23.863    41.444  159.188   59.781  -101.3668 57.508  24.748  5.2294 8.6800  4.2373 16.06822       6.730632 
1 1 1 -15 9  2  o 13.979  2.8663 39.176    25.565  91.320    35.450  -17.3289  36.903  18.952  4.0459 9.0061  4.0613 9.945434       5.732625 
1 1 1 -15 9  3  o 22.245  2.6472 123.908   27.060  144.877   37.901  102.102   38.649  24.435  3.2527 20.054  4.1773 4.381430       5.294303 
1 1 1 -15 9  4  o 9.8575  2.9401 2.0428    23.746  11.834    35.056  -6.2580   32.278  10.704  4.3613 9.0108  3.9440 1.693399       5.880127 
1 1 1 -15 9  5  o 26.407  2.3445 168.994   29.505  176.567   41.964  161.590   41.491  26.999  3.2595 25.814  3.3707 1.184526       4.688911 
1 1 1 -15 9  6  o 41.237  2.7651 409.957   54.371  409.957   54.371  0.0000    0.0000  41.237  2.7651 ?       ?      ?              ?        
1 1 1 -15 9  7  o 29.289  2.3303 209.033   32.316  184.420   46.317  232.380   45.111  27.566  3.5236 31.012  3.0505 -3.445852      4.660574 
1 1 1 -15 9  8  o 18.246  3.3061 85.182    29.091  71.904    41.616  97.870    40.681  16.881  4.8885 19.610  4.4522 -2.728197      6.612115 
1 1 1 -15 9  9  o 52.916  1.7949 674.143   45.269  649.963   64.010  698.340   64.031  51.958  2.5835 53.875  2.4924 -1.917019      3.589821 
1 1 1 -15 9  10 o 28.740  2.3206 200.498   31.745  210.048   44.358  190.472   45.449  29.460  3.1576 28.020  3.4016 1.439800       4.641284 
1 1 1 -15 9  11 o 9.2656  2.8099 -3.1433   22.842  10.569    30.947  -19.5540  33.855  10.083  4.1018 8.4483  3.8417 1.634667       5.619843 
1 1 1 -15 9  12 o 21.020  3.1818 100.123   29.695  161.267   53.122  72.333    35.813  25.205  4.5888 16.834  4.4090 8.370829       6.363666 
1 1 1 -15 9  13 o 11.684  3.3746 -6.5536   33.351  -53.3916  45.790  46.368    48.673  8.6550  4.1083 14.714  5.3548 -6.058713      6.749262 
1 1 1 -15 9  14 o 28.948  2.3015 203.243   31.615  177.048   43.247  233.312   46.335  26.932  3.3675 30.964  3.1381 -4.031942      4.603008 
1 1 1 -15 9  15 o 15.793  3.2277 62.939    26.264  44.837    36.407  82.584    37.926  13.738  4.6602 17.847  4.4670 -4.109143      6.455325 
1 1 1 -15 9  16 o 24.173  3.5998 150.546   41.213  101.243   55.713  210.129   61.247  19.462  5.6621 28.884  4.4468 -9.421824      7.199548 
1 1 1 -15 9  17 o 21.953  2.7961 122.548   28.641  113.276   39.683  132.628   41.378  20.877  4.1323 23.029  3.7680 -2.151970      5.592283 
1 1 1 -15 9  18 o 12.415  3.1715 34.520    24.919  48.353    33.427  17.215    37.387  13.737  4.4601 11.093  4.5101 2.643680       6.342988 
1 1 1 -15 9  19 o 13.508  3.2368 46.655    24.854  40.352    33.960  53.923    36.471  12.763  4.4933 14.254  4.6603 -1.491152      6.473640 
1 1 1 -15 9  20 o 13.285  3.2671 46.348    25.424  54.335    36.959  39.174    35.029  14.071  4.6958 12.499  4.5436 1.571766       6.534147 
1 1 1 -15 9  21 o 8.6782  2.6823 -14.0162  23.509  -52.7885  33.364  24.219    33.132  6.5894  3.2191 10.767  4.2914 -4.177433      5.364550 
1 1 1 -15 9  22 o 11.157  3.4377 16.981    35.386  -8.0565   51.181  39.910    48.978  9.9808  4.6068 12.333  5.1037 -2.351777      6.875341 
1 1 1 -15 9  23 o 15.550  3.3107 82.953    27.169  65.903    38.433  99.983    38.412  13.759  4.7839 17.342  4.5778 -3.582528      6.621330 
1 1 1 -15 10 1  o 30.446  3.6006 235.844   50.666  196.170   69.278  281.468   74.291  27.345  5.5034 33.546  4.6442 -6.200592      7.201102 
1 1 1 -15 10 2  o 17.889  3.4835 86.480    31.626  51.690    52.011  106.890   39.836  15.317  5.5413 20.460  4.2230 -5.143409      6.967099 
1 1 1 -15 10 3  o 18.292  3.3046 72.607    29.409  38.480    36.036  140.662   50.888  13.152  4.6288 23.432  4.7176 -10.27952      6.609156 
1 1 1 -15 10 4  o 11.324  3.3066 8.7054    27.311  1.6689    33.092  23.737    48.367  9.6638  4.1088 12.984  5.1818 -3.319777      6.613122 
1 1 1 -15 10 5  o 23.781  2.5309 137.945   28.642  144.529   39.956  130.987   41.078  24.385  3.4362 23.177  3.7169 1.208027       5.061863 
1 1 1 -15 10 6  o 38.859  1.9598 364.995   36.258  346.162   51.722  383.195   50.843  37.856  2.8652 39.863  2.6748 -2.006672      3.919662 
1 1 1 -15 10 7  o 30.704  2.1897 228.148   32.054  228.937   45.833  227.393   44.845  30.751  3.1256 30.656  3.0677 0.9535789E-01  4.379497 
1 1 1 -15 10 8  o 32.995  2.1090 263.292   33.159  275.503   47.005  251.196   46.784  33.766  2.9193 32.224  3.0447 1.542675       4.218082 
1 1 1 -15 10 9  o 29.002  2.3050 204.984   31.616  175.243   44.691  234.780   44.733  26.849  3.4907 31.154  3.0111 -4.304647      4.609966 
1 1 1 -15 10 10 o 25.584  2.4218 159.503   29.315  162.521   39.316  155.724   43.992  25.891  3.1845 25.278  3.6496 0.6128883      4.843654 
1 1 1 -15 10 11 o 13.613  3.2751 41.005    25.774  27.675    34.829  57.144    38.322  12.025  4.5022 15.200  4.7577 -3.174848      6.550257 
1 1 1 -15 10 12 o 21.520  3.2829 120.770   31.921  103.879   53.908  129.890   39.613  19.980  5.4893 23.059  3.6025 -3.079084      6.565861 
1 1 1 -15 10 13 o 28.576  3.3965 207.940   44.892  182.446   64.059  232.544   62.930  26.509  5.2533 30.643  4.3067 -4.134445      6.792958 
1 1 1 -15 10 14 o 45.663  1.8494 505.768   40.199  472.446   56.921  538.922   56.778  44.136  2.7046 47.190  2.5231 -3.054790      3.698799 
1 1 1 -15 10 15 o 21.809  2.8506 121.394   28.710  147.606   40.742  95.540    40.463  24.479  3.4903 19.139  4.5080 5.340435       5.701241 
1 1 1 -15 10 16 o 16.862  3.8695 72.782    36.575  95.136    51.299  49.670    52.162  18.824  5.4208 14.901  5.5233 3.922878       7.739001 
1 1 1 -15 10 17 o 6.8778  2.3342 -42.2057  22.168  -34.9971  29.902  -51.0022  33.032  6.9455  3.3036 6.8101  3.2984 0.1353564      4.668311 
1 1 1 -15 10 18 f 21.150  2.7889 118.411   27.128  137.470   37.143  96.619    39.716  23.396  3.3293 18.905  4.4752 4.491442       5.577759 
1 1 1 -15 10 19 o 9.2478  2.8299 -1.7431   23.752  -20.3567  34.309  15.388    32.915  8.1845  3.7756 10.311  4.2164 -2.126553      5.659777 
1 1 1 -15 10 20 o 11.953  3.1777 33.476    24.919  46.025    36.110  22.068    34.431  13.086  4.6305 10.820  4.3531 2.266176       6.355430 
1 1 1 -15 10 21 o 15.955  3.2139 75.728    26.646  102.544   38.562  51.225    36.861  18.649  4.4063 13.261  4.6799 5.387711       6.427836 
1 1 1 -15 10 22 o 10.745  3.3487 12.473    30.672  -1.5490   36.627  45.391    56.118  8.9013  4.0271 12.589  5.3515 -3.687343      6.697446 
1 1 1 -15 11 1  o 26.897  5.3164 190.320   65.770  190.320   65.770  0.0000    0.0000  26.897  5.3164 ?       ?      ?              ?        
1 1 1 -15 11 2  f 15.319  3.6700 56.620    31.261  51.603    52.461  59.383    38.927  15.274  5.5592 15.365  4.7928 -0.9037018E-01 7.339988 
1 1 1 -15 11 3  o 11.778  2.9706 23.677    23.564  -7.5537   34.212  51.863    32.502  9.1697  4.0358 14.387  4.3602 -5.217273      5.941256 
1 1 1 -15 11 4  o 12.171  3.0332 28.025    24.142  -1.9293   35.633  53.444    32.824  9.7445  4.2053 14.598  4.3722 -4.853462      6.066404 
1 1 1 -15 11 5  o 19.807  2.8723 98.937    26.736  65.556    37.074  135.107   38.592  16.063  4.6033 23.550  3.4365 -7.486660      5.744527 
1 1 1 -15 11 6  o 23.030  2.5707 129.130   28.192  135.362   41.214  123.649   38.649  23.546  3.6706 22.515  3.6000 1.031771       5.141308 
1 1 1 -15 11 7  o 17.532  2.9284 75.441    26.613  124.249   38.486  30.720    36.841  22.576  3.5750 12.488  4.6392 10.08867       5.856863 
1 1 1 -15 11 8  o 19.617  3.1299 99.458    28.710  116.675   39.764  80.711    41.494  21.494  4.0276 17.741  4.7920 3.753147       6.259795 
1 1 1 -15 11 9  o 20.958  2.9196 111.376   28.139  112.315   39.963  110.452   39.630  21.047  4.1293 20.868  4.1286 0.1787872      5.839220 
1 1 1 -15 11 10 o 13.640  3.4416 19.114    28.597  -7.3420   33.972  83.440    52.973  9.1664  4.0283 18.114  5.5813 -8.947709      6.883172 
1 1 1 -15 11 11 o 11.389  3.3930 0.3152    29.058  -11.3916  34.484  28.985    53.964  8.9818  3.9973 13.796  5.4836 -4.813912      6.785939 
1 1 1 -15 11 12 o 19.534  3.8819 99.435    37.839  113.407   54.207  86.158    52.843  20.785  5.4150 18.284  5.5637 2.500929       7.763823 
1 1 1 -15 11 13 o 14.757  3.6080 46.099    30.187  31.447    37.555  72.854    50.746  12.533  4.6785 16.981  5.4938 -4.447715      7.215914 
1 1 1 -15 11 14 o 26.123  2.4693 168.086   30.675  152.554   42.974  184.220   43.799  24.861  3.6251 27.386  3.3539 -2.525843      4.938588 
1 1 1 -15 11 15 o 14.495  3.0657 48.566    25.824  88.636    37.027  10.619    36.033  18.420  4.2946 10.570  4.3762 7.850262       6.131482 
1 1 1 -15 11 16 o 10.093  3.0680 -4.2464   28.551  21.414    35.552  -50.8531  47.914  11.317  4.4659 8.8698  4.2080 2.447028       6.136083 
1 1 1 -15 11 17 o 13.776  3.5457 38.658    29.390  68.974    50.241  22.886    36.238  16.135  5.4745 11.416  4.5076 4.718158       7.091413 
1 1 1 -15 11 18 o 12.754  3.2610 39.433    25.507  42.840    34.669  35.412    37.662  13.032  4.5428 12.477  4.6797 0.5552874      6.522006 
1 1 1 -15 11 19 o 9.1693  2.8658 -3.1173   24.719  -8.6096   35.265  2.1884    34.660  8.8766  3.9895 9.4619  4.1153 -0.5852966     5.731683 
1 1 1 -15 11 20 o 9.6917  2.8505 4.0180    23.757  34.494    33.835  -25.6167  33.365  11.748  4.4297 7.6358  3.5886 4.111742       5.700922 
1 1 1 -15 11 21 o 6.1364  2.1292 -50.0309  21.324  -51.5625  30.967  -48.6498  29.406  6.2011  3.0442 6.0716  2.9778 0.1295033      4.258467 
1 1 1 -15 11 22 o 11.691  3.0964 36.319    24.540  67.685    37.378  12.558    32.533  14.126  4.7223 9.2563  4.0064 4.870013       6.192855 
1 1 1 -15 12 1  o 16.508  5.7533 67.291    55.604  67.291    55.604  0.0000    0.0000  16.508  5.7533 ?       ?      ?              ?        
1 1 1 -15 12 2  o 14.305  3.5558 48.261    29.834  32.723    51.331  56.188    36.663  13.703  5.3793 14.907  4.6515 -1.203878      7.111502 
1 1 1 -15 12 3  o 12.314  3.1961 31.529    24.569  33.049    35.748  30.169    33.822  12.531  4.5847 12.097  4.4544 0.4341612      6.392270 
1 1 1 -15 12 4  o 26.226  2.3233 167.695   29.032  174.187   42.068  161.792   40.117  26.707  3.3034 25.745  3.2677 0.9612274      4.646525 
1 1 1 -15 12 5  o 26.027  2.3927 165.987   29.459  191.211   41.922  141.382   41.405  28.031  3.1363 24.023  3.6144 4.007318       4.785458 
1 1 1 -15 12 6  f 36.046  2.9565 315.278   50.817  315.278   50.817  0.0000    0.0000  36.046  2.9565 ?       ?      ?              ?        
1 1 1 -15 12 7  o 21.137  2.8564 112.798   27.997  102.771   41.359  121.279   38.037  20.004  4.4506 22.270  3.5817 -2.266537      5.712891 
1 1 1 -15 12 8  o 28.413  2.2948 197.379   30.765  163.543   43.128  232.434   43.898  25.876  3.4953 30.950  2.9744 -5.074242      4.589590 
1 1 1 -15 12 9  o 32.567  2.1764 257.813   33.779  247.196   47.623  268.562   47.921  31.881  3.1326 33.253  3.0221 -1.371946      4.352769 
1 1 1 -15 12 10 o 17.192  3.1732 76.552    26.861  55.597    38.549  96.329    37.449  14.986  4.7820 19.399  4.1723 -4.412350      6.346317 
1 1 1 -15 12 11 o 30.336  2.7310 225.491   37.841  231.594   63.620  222.150   47.074  30.512  4.3727 30.160  3.2731 0.3515720      5.462031 
1 1 1 -15 12 12 o 18.090  3.9400 84.421    37.831  66.674    53.441  102.247   53.560  16.510  5.6459 19.671  5.4971 -3.161163      7.880058 
1 1 1 -15 12 13 f 15.910  3.2674 64.923    26.233  58.179    35.618  72.919    38.781  15.088  4.5626 16.732  4.6783 -1.644834      6.534809 
1 1 1 -15 12 14 o 33.321  2.0144 271.131   31.939  267.687   43.655  275.097   46.850  33.117  2.7644 33.524  2.9307 -0.4071999     4.028749 
1 1 1 -15 12 15 o 10.107  2.9721 9.2595    23.565  11.054    31.563  6.9989    35.423  10.031  4.1184 10.184  4.2864 -0.1536036     5.944253 
1 1 1 -15 12 16 o 9.2742  2.9113 -28.8066  25.788  -55.9997  31.880  22.673    43.863  6.4473  3.1490 12.101  4.8975 -5.653918      5.822544 
1 1 1 -15 12 17 o 13.583  3.4809 35.342    29.662  76.608    48.675  10.966    37.410  16.632  5.3804 10.534  4.4178 6.098020       6.961737 
1 1 1 -15 12 18 o 8.4335  2.7182 -14.8374  24.171  -10.8065  33.212  -19.3767  35.244  8.5265  3.8482 8.3405  3.8400 0.1860704      5.436403 
1 1 1 -15 12 19 o 6.4163  2.2181 -54.5368  22.745  -39.5715  30.739  -72.6443  33.812  6.7190  3.2363 6.1135  3.0341 0.6054893      4.436148 
1 1 1 -15 12 20 o 10.550  3.2428 13.624    28.420  15.308    33.675  9.4560    52.982  9.9767  4.1881 11.122  4.9520 -1.145745      6.485610 
1 1 1 -15 12 21 o 11.747  3.4352 14.865    34.919  -37.4710  46.444  82.919    52.961  8.3696  4.0176 15.124  5.5733 -6.754430      6.870390 
1 1 1 -15 13 1  o 15.950  5.6732 62.604    54.271  62.604    54.271  0.0000    0.0000  15.950  5.6732 ?       ?      ?              ?        
1 1 1 -15 13 2  o 23.947  3.0016 143.174   31.548  156.936   55.364  136.556   38.392  24.387  4.9303 23.508  3.4249 0.8798790      6.003124 
1 1 1 -15 13 3  o 10.693  3.0636 14.246    24.232  15.363    35.788  13.299    32.929  10.940  4.4250 10.447  4.2380 0.4929447      6.127106 
1 1 1 -15 13 4  f 10.015  2.8718 2.4092    23.893  -33.1071  35.740  31.107    32.127  8.0000  3.7452 12.030  4.3546 -4.029643      5.743609 
1 1 1 -15 13 5  o 24.018  2.5497 142.165   29.143  136.547   41.986  147.388   40.483  23.530  3.7419 24.505  3.4645 -0.9744225     5.099462 
1 1 1 -15 13 6  o 19.503  3.0861 95.929    27.893  119.937   42.803  78.209    36.774  21.619  4.3034 17.387  4.4245 4.232000       6.172104 
1 1 1 -15 13 7  o 36.276  2.0259 319.330   35.001  327.647   51.024  311.938   48.104  36.710  2.9148 35.843  2.8145 0.8673439      4.051844 
1 1 1 -15 13 8  o 33.970  2.1251 281.738   34.265  251.299   48.481  312.119   48.435  32.092  3.1680 35.848  2.8334 -3.755344      4.250265 
1 1 1 -15 13 9  o 24.663  2.6597 149.835   31.213  137.182   43.556  163.193   44.754  23.569  3.8755 25.758  3.6436 -2.189131      5.319343 
1 1 1 -15 13 10 o 35.434  2.0472 304.492   34.476  271.620   47.359  341.553   50.286  33.387  2.9747 37.482  2.8135 -4.094704      4.094473 
1 1 1 -15 13 11 o 11.392  3.3295 12.911    29.171  10.307    45.047  14.791    38.281  11.598  4.8550 11.186  4.5575 0.4122953      6.658963 
1 1 1 -15 13 12 o 11.625  3.3573 -1.6075   33.983  46.142    45.381  -62.5686  51.276  14.293  5.1753 8.9560  4.2782 5.337215       6.714641 
1 1 1 -15 13 13 o 22.428  2.7795 131.300   28.263  163.482   39.072  95.979    40.933  25.772  3.1794 19.085  4.5601 6.686691       5.559063 
1 1 1 -15 13 14 o 25.118  2.6359 159.905   29.872  114.438   40.822  212.316   43.829  20.914  4.2385 29.322  3.1347 -8.407885      5.271732 
1 1 1 -15 13 15 o 15.789  3.2085 65.770    25.716  52.447    35.477  80.520    37.329  14.243  4.5920 17.335  4.4825 -3.092775      6.417094 
1 1 1 -15 13 16 o 6.8982  2.3921 -62.2934  24.810  -68.1866  31.135  -52.0413  41.065  5.9382  2.9408 7.8582  3.7736 -1.920041      4.784206 
1 1 1 -15 13 17 o 16.513  3.8792 77.062    35.389  73.169    46.627  82.352    54.351  16.111  5.2695 16.915  5.6942 -0.8047218     7.758327 
1 1 1 -15 13 18 o 12.018  3.1699 34.966    24.685  43.061    33.334  25.137    36.733  12.752  4.4540 11.285  4.5117 1.467548       6.339828 
1 1 1 -15 13 19 o 9.2971  2.8379 6.1470    23.019  1.4109    32.514  10.906    32.593  8.9650  3.9403 9.6292  4.0853 -0.6641665     5.675891 
1 1 1 -15 13 20 o 13.825  3.2295 58.302    25.281  74.186    36.321  43.375    35.211  15.405  4.5959 12.246  4.5382 3.159398       6.458928 
1 1 1 -15 13 21 o 9.8439  3.1764 3.3753    33.013  -9.1874   44.623  18.565    49.067  9.0703  4.2258 10.618  4.7436 -1.547315      6.352897 
1 1 1 -15 14 1  o 17.408  5.8209 81.857    56.792  81.857    56.792  0.0000    0.0000  17.408  5.8209 ?       ?      ?              ?        
1 1 1 -15 14 2  o 13.829  3.6319 38.326    32.205  62.952    49.742  20.551    42.258  15.773  5.4447 11.884  4.8080 3.888227       7.263729 
1 1 1 -15 14 3  o 12.936  3.4276 29.435    27.277  55.193    48.183  17.287    33.090  15.123  5.3491 10.749  4.2873 4.373656       6.855198 
1 1 1 -15 14 4  o 15.866  3.2252 65.248    25.705  72.056    37.546  59.242    35.265  16.583  4.5914 15.149  4.5306 1.433509       6.450401 
1 1 1 -15 14 5  o 22.928  2.5605 130.007   27.937  131.712   40.936  128.521   38.221  23.044  3.7254 22.812  3.5137 0.2319469      5.120952 
1 1 1 -15 14 6  o 16.250  3.1329 69.981    26.837  33.538    40.344  98.907    35.943  12.881  4.8411 19.619  3.9780 -6.738204      6.265854 
1 1 1 -15 14 7  o 20.560  4.4433 109.852   42.291  109.852   42.291  0.0000    0.0000  20.560  4.4433 ?       ?      ?              ?        
1 1 1 -15 14 8  o 30.934  2.2138 234.679   32.544  211.963   45.863  257.717   46.186  29.386  3.2729 32.482  2.9819 -3.095926      4.427592 
1 1 1 -15 14 9  o 18.901  3.1637 93.708    28.158  104.704   39.201  81.986    40.473  20.119  4.2208 17.682  4.7140 2.436768       6.327476 
1 1 1 -15 14 10 o 24.558  3.2861 164.898   34.180  131.342   60.929  180.308   41.289  22.020  5.7429 27.096  3.1956 -5.075306      6.572131 
1 1 1 -15 14 11 o 20.629  4.0587 115.654   41.393  113.662   58.652  117.630   58.424  20.452  5.7656 20.805  5.7140 -0.3529358     8.117437 
1 1 1 -15 14 12 o 11.904  3.4207 20.310    29.515  26.676    35.886  7.0021    51.885  11.831  4.5376 11.978  5.1200 -0.1467161     6.841354 
1 1 1 -15 14 13 o 13.758  3.1692 47.233    24.762  63.308    33.959  28.982    36.185  15.500  4.3934 12.016  4.5688 3.484059       6.338429 
1 1 1 -15 14 14 o 24.780  2.6413 157.898   29.748  119.923   41.372  198.550   42.805  21.314  4.2198 28.246  3.1780 -6.931614      5.282670 
1 1 1 -15 14 15 o 12.293  3.2690 33.270    26.042  35.443    36.117  30.916    37.586  12.446  4.5995 12.139  4.6466 0.3071699      6.538054 
1 1 1 -15 14 16 o 9.2438  2.8570 -0.6290   23.828  3.2110    31.838  -5.5183   35.926  9.2718  3.9883 9.2158  4.0918 0.5599689E-01  5.713940 
1 1 1 -15 14 17 o 18.325  3.9525 100.216   37.195  91.613    48.267  112.794   58.364  17.557  5.3118 19.092  5.8544 -1.535343      7.904984 
1 1 1 -15 14 18 o 9.4570  2.7933 7.0670    22.639  27.465    29.909  -20.2997  34.643  10.861  4.1479 8.0532  3.7424 2.807566       5.586698 
1 1 1 -15 14 19 o 15.885  3.3419 78.348    27.231  85.112    39.133  71.999    37.916  16.548  4.7251 15.221  4.7272 1.327088       6.683772 
1 1 1 -15 14 20 o 8.7934  2.7250 2.7046    22.561  21.077    32.188  -15.0375  31.631  9.9584  4.1306 7.6283  3.5553 2.330036       5.449995 
1 1 1 -15 15 1  o 6.9650  3.3693 -50.2508  34.208  -50.2508  34.208  0.0000    0.0000  6.9650  3.3693 ?       ?      ?              ?        
1 1 1 -15 15 2  o 13.554  3.7721 30.571    37.915  -4.3278   55.301  61.525    52.082  11.549  5.1046 15.559  5.5551 -4.009493      7.544289 
1 1 1 -15 15 3  o 10.290  3.1874 -0.9807   26.967  1.6713    51.466  -1.9843   31.661  11.548  5.0188 9.0321  3.9308 2.516425       6.374897 
1 1 1 -15 15 4  o 11.621  2.9388 21.700    24.143  -18.4607  35.708  55.516    32.767  8.6358  3.9341 14.606  4.3670 -5.970657      5.877700 
1 1 1 -15 15 5  o 14.108  3.2330 50.447    25.296  37.383    37.976  60.867    33.916  12.954  4.7276 15.262  4.4114 -2.307741      6.466081 
1 1 1 -15 15 6  f 26.232  2.3933 168.914   29.768  184.158   45.120  157.165   39.611  27.246  3.4729 25.219  3.2939 2.026491       4.786533 
1 1 1 -15 15 7  o 28.107  2.3950 199.321   31.401  163.191   46.204  230.332   42.806  25.563  3.7904 30.651  2.9287 -5.087450      4.790035 
1 1 1 -15 15 8  o 28.130  2.2948 195.790   30.642  188.144   44.958  202.423   41.873  27.563  3.4206 28.697  3.0600 -1.133732      4.589592 
1 1 1 -15 15 9  o 16.453  3.2616 70.632    27.130  89.859    39.020  52.641    37.747  18.452  4.4796 14.454  4.7418 3.997995       6.523219 
1 1 1 -15 15 10 o 11.351  3.3122 14.874    28.851  -5.2679   49.561  25.199    35.483  11.051  4.8607 11.651  4.5006 -0.6001635     6.624334 
1 1 1 -15 15 11 f 13.315  3.7667 29.445    36.709  13.805    54.464  42.465    49.691  12.545  5.2994 14.085  5.3544 -1.539805      7.533451 
1 1 1 -15 15 12 o 8.0037  2.6914 -37.0999  26.255  -23.6224  30.960  -71.6117  49.543  7.6397  3.5461 8.3677  4.0496 -0.7279568     5.382751 
1 1 1 -15 15 13 o 10.713  3.0493 17.268    23.898  20.528    34.606  14.296    33.042  11.051  4.3917 10.375  4.2315 0.6758385      6.098547 
1 1 1 -15 15 14 o 14.613  3.3137 56.702    26.210  49.962    36.228  64.105    37.965  13.857  4.6490 15.369  4.7233 -1.512092      6.627390 
1 1 1 -15 15 15 o 8.3120  2.6321 -13.7666  22.433  6.5889    31.139  -35.7316  32.347  9.4260  3.9958 7.1980  3.4271 2.228022       5.264174 
1 1 1 -15 15 16 o 11.510  3.0469 25.986    25.228  52.369    33.424  -8.9478   38.461  13.794  4.4582 9.2253  4.1544 4.568968       6.093788 
1 1 1 -15 15 17 o 24.568  3.5895 179.460   40.576  174.683   55.339  185.014   59.672  24.341  4.9366 24.795  5.2123 -0.4542141     7.178967 
1 1 1 -15 15 18 o 8.5250  2.6751 -5.8846   22.518  14.601    32.037  -25.8851  31.656  9.7477  4.0881 7.3023  3.4513 2.445457       5.350192 
1 1 1 -15 15 19 o 10.491  2.9491 24.596    23.099  42.230    32.331  6.2075    33.014  11.948  4.3618 9.0332  3.9704 2.915236       5.898228 
1 1 1 -15 15 20 o 7.4393  2.4596 -15.8672  21.581  -27.0904  28.927  -1.7811   32.407  6.6244  3.1774 8.2542  3.7554 -1.629735      4.919271 
1 1 1 -15 16 1  o 8.3917  3.9162 -28.0058  38.576  -28.0058  38.576  0.0000    0.0000  8.3917  3.9162 ?       ?      ?              ?        
1 1 1 -15 16 2  o 15.945  4.0360 68.073    38.908  61.891    53.827  74.837    56.304  15.409  5.6276 16.482  5.7868 -1.073237      8.072017 
1 1 1 -15 16 3  o 8.6557  2.8728 -28.9131  27.585  -42.5880  51.029  -23.2673  32.788  9.4192  4.4304 7.8922  3.6584 1.526951       5.745607 
1 1 1 -15 16 4  o 9.1254  2.9608 -18.3446  26.690  -18.8699  49.172  -18.1252  31.778  10.219  4.6403 8.0318  3.6788 2.187114       5.921612 
1 1 1 -15 16 5  o 11.139  2.8201 16.563    23.526  -34.0261  35.982  54.338    31.093  7.8958  3.7158 14.382  4.2431 -6.486375      5.640157 
1 1 1 -15 16 6  o 8.6185  2.6154 -17.1290  22.781  -70.4320  35.124  21.574    29.930  6.4977  3.2001 10.739  4.1376 -4.241691      5.230703 
1 1 1 -15 16 7  o 18.009  3.1039 87.291    26.617  71.445    38.914  101.223   36.487  16.353  4.7248 19.665  4.0265 -3.312300      6.207720 
1 1 1 -15 16 8  o 7.7098  2.5422 -28.1668  22.866  -17.7612  33.837  -36.9124  31.021  8.3836  3.8232 7.0360  3.3517 1.347581       5.084355 
1 1 1 -15 16 9  o 11.890  3.3506 19.159    27.239  41.431    47.679  8.3683    33.188  13.813  5.2463 9.9670  4.1692 3.846313       6.701223 
1 1 1 -15 16 10 o 15.436  3.9196 58.987    37.567  75.979    51.031  38.886    55.504  16.793  5.5137 14.079  5.5723 2.713883       7.839104 
1 1 1 -15 16 11 o 13.834  3.7412 38.515    35.671  63.440    50.563  13.818    50.331  15.630  5.4841 12.038  5.0903 3.591340       7.482439 
1 1 1 -15 16 12 o 9.3948  2.8155 -4.0931   23.344  24.695    34.094  -29.4986  32.028  11.317  4.4004 7.4731  3.5134 3.843421       5.630912 
1 1 1 -15 16 13 o 14.470  3.1796 53.605    26.080  25.066    36.388  83.752    37.399  11.475  4.5213 17.464  4.4717 -5.988311      6.359109 
1 1 1 -15 16 14 o 14.827  3.3072 60.730    26.168  64.274    36.936  57.159    37.078  15.206  4.6565 14.448  4.6977 0.7577057      6.614445 
1 1 1 -15 16 15 o 15.510  3.1473 67.860    24.822  81.133    35.258  54.815    34.953  16.982  4.3381 14.037  4.5610 2.945645       6.294578 
1 1 1 -15 16 16 o 13.701  3.1157 52.067    25.172  77.799    34.570  23.028    36.724  16.432  4.3454 10.971  4.4661 5.461172       6.231304 
1 1 1 -15 16 17 o 9.4763  3.0301 -4.4498   29.351  3.4059    38.921  -14.8087  44.694  9.6548  4.2741 9.2977  4.2962 0.3570557      6.060179 
1 1 1 -15 16 18 o 11.983  3.0944 41.685    23.275  32.752    32.933  50.599    32.898  11.106  4.3230 12.860  4.4285 -1.753787      6.188727 
1 1 1 -15 16 19 o 10.210  2.9388 26.469    22.473  26.415    31.071  26.529    32.542  10.171  4.1200 10.249  4.1918 -0.7734299E-01 5.877593 
1 1 1 -15 17 1  o 14.886  5.7210 60.768    57.120  60.768    57.120  0.0000    0.0000  14.886  5.7210 ?       ?      ?              ?        
1 1 1 -15 17 2  o 10.765  3.3593 -12.5841  36.546  29.495    49.477  -63.1081  54.215  12.604  5.1635 8.9252  4.2987 3.678882       6.718669 
1 1 1 -15 17 3  o 17.255  4.0848 85.256    40.282  63.759    56.247  107.892   57.717  15.461  5.7346 19.048  5.8187 -3.587141      8.169657 
1 1 1 -15 17 4  o 9.9506  2.9939 2.1230    26.646  -43.0449  46.270  24.535    32.593  8.7873  4.1591 11.114  4.3077 -2.326569      5.987874 
1 1 1 -15 17 5  o 12.277  3.1462 34.713    24.591  17.295    37.006  48.487    32.907  10.948  4.4731 13.606  4.4257 -2.658545      6.292478 
1 1 1 -15 17 6  o 7.8706  2.5742 -23.4041  22.646  -12.0512  34.108  -32.3553  30.286  8.6676  3.9069 7.0736  3.3529 1.594046       5.148386 
1 1 1 -15 17 7  o 6.8368  2.3136 -38.8116  21.536  -48.8055  31.368  -29.8996  29.621  6.5895  3.1969 7.0841  3.3452 -0.4945812     4.627173 
1 1 1 -15 17 8  o 8.7934  2.8104 -12.4495  24.813  -36.2406  43.154  -0.6994   30.328  8.7168  4.0917 8.8700  3.8537 -0.1532269     5.620764 
1 1 1 -15 17 9  o 11.036  3.2878 6.3388    27.174  33.233    50.549  -4.5921   32.226  13.213  5.2891 8.8585  3.9070 4.354991       6.575676 
1 1 1 -15 17 10 o 12.697  3.6939 25.684    35.986  24.702    50.098  26.730    51.724  12.571  5.1782 12.822  5.2692 -0.2508917     7.387742 
1 1 1 -15 17 11 o 6.7790  2.3768 -71.5552  24.730  -80.9641  30.061  -51.8576  43.496  5.4272  2.7192 8.1308  3.8990 -2.703624      4.753571 
1 1 1 -15 17 12 o 10.983  2.9527 19.567    23.087  46.077    33.348  -4.8333   31.994  13.232  4.4603 8.7338  3.8704 4.498181       5.905416 
1 1 1 -15 17 13 o 8.7953  2.7598 -4.9653   23.184  -11.5827  32.888  1.5718    32.688  8.4020  3.8073 9.1885  3.9965 -0.7865191     5.519688 
1 1 1 -15 17 14 o 15.155  3.1677 64.733    25.727  89.542    36.510  40.265    36.259  17.782  4.3433 12.529  4.6123 5.252933       6.335369 
1 1 1 -15 17 15 f 9.9705  2.9471 14.411    23.416  15.432    32.169  13.260    34.150  9.9610  4.1304 9.9801  4.2050 -0.1906013E-01 5.894247 
1 1 1 -15 17 16 o 7.2353  2.4136 -29.1026  22.336  -9.0759   30.709  -51.6000  32.548  8.0198  3.6514 6.4508  3.1573 1.568928       4.827160 
1 1 1 -15 17 17 o 12.901  3.6346 50.878    33.587  52.596    45.551  48.830    49.722  13.009  5.0786 12.792  5.2009 0.2175865      7.269230 
1 1 1 -15 17 18 o 5.9755  2.0824 -49.9593  21.112  -51.4593  29.261  -48.3304  30.492  5.8442  2.8863 6.1067  3.0025 -0.2625756     4.164834 
1 1 1 -15 18 1  o 10.340  3.3144 -4.6389   35.292  -2.6306   48.859  -6.8298   51.032  10.344  4.6680 10.336  4.7065 0.7493973E-02  6.628856 
1 1 1 -15 18 2  o 8.3017  2.8118 -55.6229  33.143  -19.5576  43.567  -105.1643 51.062  9.1749  4.2402 7.4286  3.6938 1.746241       5.623504 
1 1 1 -15 18 3  o 11.986  3.6533 16.850    37.969  20.616    52.835  12.828    54.600  12.135  5.1764 11.838  5.1567 0.2976427      7.306671 
1 1 1 -15 18 4  o 8.5115  2.8164 -27.5876  26.688  -15.8920  45.706  -33.6380  32.874  9.7050  4.4326 7.3179  3.4758 2.387111       5.632891 
1 1 1 -15 18 5  o 12.330  3.4142 33.135    28.530  23.948    49.502  37.705    34.911  12.268  5.1084 12.391  4.5312 -0.1232023     6.828422 
1 1 1 -15 18 6  o 14.841  3.5445 61.498    29.633  45.896    52.310  68.871    35.960  13.952  5.4436 15.730  4.5411 -1.777382      7.089001 
1 1 1 -15 18 7  o 10.201  3.0926 7.6804    25.929  3.5623    44.341  9.8203    31.964  10.650  4.6430 9.7531  4.0866 0.8965683      6.185242 
1 1 1 -15 18 8  o 8.3067  2.7196 -20.3412  24.850  -48.5996  44.689  -7.6917   29.899  8.3495  3.9899 8.2639  3.6967 0.8555031E-01  5.439225 
1 1 1 -15 18 9  o 17.547  3.9448 90.655    37.348  80.454    54.081  99.956    51.640  16.665  5.6797 18.429  5.4760 -1.763691      7.889591 
1 1 1 -15 18 10 o 14.069  3.4487 35.307    35.002  -32.9129  49.679  102.556   49.324  9.4505  4.4214 18.688  5.2940 -9.237690      6.897474 
1 1 1 -15 18 11 o 7.0104  2.3824 -41.6514  23.338  -82.7904  40.971  -21.8921  28.395  6.8355  3.3831 7.1853  3.3554 -0.3497734     4.764887 
1 1 1 -15 18 12 o 13.238  3.2674 47.459    27.756  10.001    46.749  67.852    34.493  11.039  4.7903 15.437  4.4449 -4.398176      6.534798 
1 1 1 -15 18 13 o 6.9306  2.3453 -34.9562  21.993  -36.2465  31.788  -33.7714  30.460  6.9770  3.3424 6.8843  3.2910 0.9270239E-01  4.690613 
1 1 1 -15 18 14 o 15.511  3.1322 71.579    24.617  60.108    35.827  81.840    33.882  14.238  4.6171 16.784  4.2338 -2.546364      6.264367 
1 1 1 -15 18 15 o 11.364  3.1137 33.236    24.071  33.226    33.613  33.247    34.487  11.344  4.3808 11.384  4.4259 -0.3981781E-01 6.227364 
1 1 1 -15 18 16 o 8.3113  2.6746 -6.2733   23.441  1.8876    31.666  -16.1666  34.866  8.6232  3.8345 7.9994  3.7297 0.6238599      5.349247 
1 1 1 -15 18 17 o 9.9363  3.1700 8.7063    32.013  22.462    46.020  -4.1926   44.563  10.628  4.6790 9.2449  4.2781 1.382955       6.340024 
1 1 1 -15 19 1  o 11.758  3.5311 24.603    36.126  55.788    50.890  -7.0759   51.291  13.469  5.3342 10.047  4.6283 3.421890       7.062197 
1 1 1 -15 19 2  o 10.208  3.3013 -6.5991   36.095  1.7396    48.566  -16.8891  53.950  10.388  4.6742 10.027  4.6632 0.3612871      6.602519 
1 1 1 -15 19 3  o 8.5486  4.1073 -48.4820  48.790  0.0000    0.0000  -48.4820  48.790  ?       ?      8.5486  4.1073 ?              ?        
1 1 1 -15 19 4  o 10.852  4.8380 3.0484    50.745  0.0000    0.0000  3.0484    50.745  ?       ?      10.852  4.8380 ?              ?        
1 1 1 -15 19 5  o 9.9811  3.1086 3.4170    27.659  1.3793    47.049  4.4932    34.191  10.522  4.6767 9.4398  4.0965 1.082605       6.217167 
1 1 1 -15 19 6  o 7.6608  2.5994 -40.9264  26.653  -58.2330  44.701  -31.3793  33.201  7.9140  3.8340 7.4075  3.5110 0.5064673      5.198717 
1 1 1 -15 19 7  f 10.821  2.9495 16.393    26.276  -53.3232  46.235  49.652    31.934  8.2529  3.9736 13.389  4.3600 -5.136489      5.899082 
1 1 1 -15 19 8  o 11.059  3.3165 7.7736    31.424  40.258    46.992  -18.5029  42.264  12.997  5.1326 9.1210  4.2015 3.875958       6.632955 
1 1 1 -15 19 9  o 7.4795  2.5595 -62.4064  29.221  -112.3906 44.930  -25.7653  38.469  6.6223  3.3189 8.3366  3.8973 -1.714333      5.118980 
1 1 1 -15 19 10 o 8.5915  2.8098 -18.2372  26.340  -19.6993  33.571  -15.8954  42.487  7.9673  3.6962 9.2157  4.2330 -1.248413      5.619651 
1 1 1 -15 19 11 o 7.9987  2.5856 -12.9543  21.926  -18.5003  29.450  -6.0565   32.843  7.4279  3.4514 8.5696  3.8510 -1.141716      5.171270 
1 1 1 -15 19 12 o 9.3953  2.7470 1.3246    22.706  -34.0099  32.251  36.055    31.974  7.0780  3.3843 11.712  4.3277 -4.634492      5.493916 
1 1 1 -15 19 13 o 6.5616  2.2501 -41.9227  21.943  -46.6651  31.647  -37.5320  30.452  6.4819  3.1596 6.6414  3.2045 -0.1594601     4.500246 
1 1 1 -15 19 14 o 10.037  2.9475 19.056    23.364  25.374    32.648  12.423    33.449  10.506  4.2346 9.5685  4.1011 0.9376135      5.894999 
1 1 1 -15 19 15 o 16.416  2.9407 82.618    25.728  37.295    35.287  134.057   37.593  11.434  4.4682 21.399  3.8245 -9.964364      5.881463 
1 1 1 -15 19 16 o 8.2838  2.5898 -10.9310  22.889  28.623    31.578  -54.7163  33.224  10.328  4.1640 6.2396  3.0805 4.088397       5.179574 
1 1 1 -15 20 1  o 9.1144  4.3106 -19.1783  49.528  0.0000    0.0000  -19.1783  49.528  ?       ?      9.1144  4.3106 ?              ?        
1 1 1 -15 20 2  o 12.394  3.6016 37.309    38.497  77.462    50.146  -20.3160  60.074  14.782  5.4268 10.006  4.7368 4.776577       7.203255 
1 1 1 -15 20 3  o 12.957  3.8126 47.692    38.991  50.780    54.071  44.347    56.280  13.124  5.3896 12.791  5.3942 0.3327875      7.625287 
1 1 1 -15 20 4  o 10.457  3.2731 -6.7495   33.620  -44.7576  44.372  44.485    51.517  8.0763  3.8896 12.838  5.2652 -4.761807      6.546113 
1 1 1 -15 20 5  o 9.7310  3.1484 -14.3557  33.425  -40.0552  46.101  14.127    48.533  8.4584  4.0449 11.004  4.8257 -2.545279      6.296720 
1 1 1 -15 20 6  o 11.954  3.4363 33.573    30.001  29.406    50.809  35.804    37.174  12.061  5.1079 11.847  4.5982 0.2130518      6.872652 
1 1 1 -15 20 7  o 8.8255  2.9002 -38.6589  31.076  13.285    45.133  -85.4861  42.852  10.790  4.6945 6.8613  3.4070 3.928457       5.800483 
1 1 1 -15 20 8  f 10.938  3.2621 11.138    31.831  -30.4501  47.043  46.256    43.229  8.9394  4.2196 12.937  4.9759 -3.998012      6.524168 
1 1 1 -15 20 9  o 14.789  3.8128 69.076    35.278  57.877    51.687  78.843    48.270  13.940  5.4187 15.639  5.3655 -1.698816      7.625668 
1 1 1 -15 20 10 o 10.470  3.1296 8.1265    26.476  -11.9660  32.801  45.691    44.850  8.1183  3.7255 12.821  5.0298 -4.702891      6.259227 
1 1 1 -15 20 11 o 11.473  3.1002 32.981    24.556  50.143    34.532  15.424    34.927  12.971  4.5332 9.9752  4.2304 2.995479       6.200497 
1 1 1 -15 20 12 o 11.561  3.0538 36.071    23.257  21.790    32.595  50.881    33.194  10.191  4.1848 12.932  4.4487 -2.740838      6.107624 
1 1 1 -15 20 13 o 9.0286  2.7251 9.3436    21.543  -8.0021   32.146  23.485    29.025  8.0674  3.6969 9.9899  4.0046 -1.922432      5.450156 
1 1 1 -15 20 14 o 7.7049  2.4865 -15.8202  21.591  14.270    30.724  -45.1783  30.348  9.2182  3.9402 6.1915  3.0343 3.026690       4.973095 
1 1 1 -15 21 2  o 5.8976  2.1284 -95.4741  25.605  -94.1229  30.043  -99.0617  48.954  4.9162  2.4936 6.8789  3.4499 -1.962709      4.256776 
1 1 1 -15 21 3  o 11.546  3.5260 22.596    37.858  -23.1189  51.661  75.623    55.639  9.0890  4.3285 14.003  5.5674 -4.914019      7.052091 
1 1 1 -15 21 4  o 9.1765  3.0346 -21.1805  33.976  -55.1619  47.793  13.538    48.308  7.8934  3.8554 10.460  4.6874 -2.566145      6.069282 
1 1 1 -15 21 5  o 14.057  3.6520 53.285    37.491  123.997   55.224  -7.1711   51.062  18.296  5.7088 9.8177  4.5560 8.478057       7.303962 
1 1 1 -15 21 6  o 10.995  3.3971 13.107    35.355  49.599    50.683  -21.4791  49.342  12.798  5.2326 9.1920  4.3336 3.606389       6.794138 
1 1 1 -15 21 7  o 11.002  3.4299 15.793    35.221  37.833    52.553  -2.1784   47.456  12.163  5.1749 9.8404  4.5029 2.322889       6.859726 
1 1 1 -15 21 8  o 11.361  3.3969 11.276    33.128  71.811    53.136  -27.2135  42.371  14.366  5.5187 8.3567  3.9624 6.009213       6.793882 
1 1 1 -15 21 9  o 8.6222  2.8469 -17.2635  29.161  -33.8123  44.465  -4.7734   38.629  8.3047  3.9717 8.9397  4.0800 -0.6350002     5.693894 
1 1 1 -15 21 10 o 10.892  3.3474 22.910    32.166  23.089    49.103  22.776    42.572  11.069  4.8542 10.716  4.6106 0.3536530      6.694826 
1 1 1 -15 21 11 o 8.1119  2.6730 -14.3641  25.438  -0.6176   31.639  -39.4970  42.781  8.3717  3.7692 7.8520  3.7911 0.5197487      5.345934 
1 1 1 -15 21 12 o 11.091  3.0732 35.998    23.843  29.433    34.752  41.836    32.773  10.574  4.3291 11.609  4.3632 -1.035239      6.146376 
1 1 1 -15 22 6  o 9.3377  3.0575 -8.9440   32.796  26.114    48.416  -38.6699  44.582  10.774  4.7684 7.9018  3.8283 2.871768       6.115024 
1 1 1 -15 22 7  o 11.301  3.4529 32.798    34.461  53.836    50.207  14.058    47.385  12.440  5.1592 10.162  4.5904 2.277742       6.905786 
1 1 1 -15 22 8  o 8.0213  2.6890 -37.1008  30.119  -103.4107 47.042  8.9643    39.208  6.6367  3.3357 9.4059  4.2185 -2.769187      5.378019 
1 1 1 -15 22 9  o 6.5066  2.2643 -48.9354  23.097  -60.0601  29.449  -31.1578  37.228  5.5872  2.7826 7.4259  3.5730 -1.838737      4.528645 
1 1 1 -14 0  1  o 41.765  2.7295 432.461   52.437  408.484   79.923  450.584   69.482  40.582  4.2357 42.948  3.4436 -0.000000      0.000000 
1 1 1 -14 0  2  o 36.239  2.7684 322.159   46.151  368.424   69.695  286.028   61.590  38.621  3.8738 33.857  3.9560 -0.000000      0.000000 
1 1 1 -14 0  3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -14 0  4  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -14 0  5  o 103.150 2.4844 2556.69   121.877 2557.64   172.181 2555.74   172.540 103.170 3.5090 103.130 3.5178 -0.000000      0.000000 
1 1 1 -14 0  6  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -14 0  7  o 34.735  2.9086 301.037   46.304  282.873   64.827  319.957   66.161  33.577  4.2314 35.892  3.9920 -0.000000      0.000000 
1 1 1 -14 0  8  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -14 0  9  o 101.693 2.4653 2485.09   119.215 2438.97   168.363 2531.47   168.828 100.737 3.5146 102.649 3.4580 -0.000000      0.000000 
1 1 1 -14 0  10 o 52.639  2.5129 676.115   61.776  571.170   87.003  782.818   87.729  48.367  3.8274 56.911  3.2571 -0.000000      0.000000 
1 1 1 -14 0  11 o 28.866  3.7653 230.148   42.876  150.040   61.467  306.068   59.838  22.550  6.5828 35.181  3.6574 -0.000000      0.000000 
1 1 1 -14 0  12 o 24.670  3.7503 163.120   38.423  196.852   57.932  136.630   51.339  27.403  4.9000 21.937  5.6790 -0.000000      0.000000 
1 1 1 -14 0  13 o 39.780  2.6683 389.997   49.379  388.296   72.873  391.442   67.143  39.638  3.9451 39.923  3.5939 -0.000000      0.000000 
1 1 1 -14 0  14 o 11.880  4.4924 49.247    34.556  48.584    53.304  49.727    45.386  11.917  6.5338 11.843  6.1672 -0.000000      0.000000 
1 1 1 -14 0  15 o 48.327  2.5412 573.456   57.419  527.209   83.560  614.828   79.033  46.360  3.8405 50.294  3.3289 -0.000000      0.000000 
1 1 1 -14 0  16 o 23.557  3.9936 164.765   38.043  115.035   57.368  203.801   50.826  18.816  6.9156 28.298  3.9961 -0.000000      0.000000 
1 1 1 -14 0  17 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -14 0  18 o 18.731  4.6836 112.656   38.017  111.444   52.820  113.959   54.761  18.662  6.5481 18.801  6.6982 -0.000000      0.000000 
1 1 1 -14 0  19 o 10.625  4.2937 34.025    35.363  15.418    49.595  53.270    50.439  9.1215  5.6692 12.129  6.4501 -0.000000      0.000000 
1 1 1 -14 0  20 o 25.329  3.8189 177.164   40.311  177.115   60.041  177.204   54.393  25.081  5.7661 25.578  5.0087 -0.000000      0.000000 
1 1 1 -14 0  21 o 10.473  3.9506 25.404    32.913  72.970    46.160  -23.7846  46.941  14.102  6.3777 6.8432  4.6642 -0.000000      0.000000 
1 1 1 -14 0  22 o 33.539  3.0882 293.623   46.762  321.711   66.743  266.543   65.536  35.341  4.1049 31.737  4.6149 -0.000000      0.000000 
1 1 1 -14 0  23 o 6.8892  3.2847 -19.2106  31.932  -45.4965  45.327  6.6863    44.991  5.8444  4.1177 7.9340  5.1187 -0.000000      0.000000 
1 1 1 -14 0  24 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -14 0  25 o 12.680  4.4722 72.692    32.749  71.290    43.265  74.572    50.115  12.750  6.1406 12.610  6.5036 -0.000000      0.000000 
1 1 1 -14 1  1  o 35.367  1.9624 300.632   33.061  285.356   46.824  315.818   46.686  34.464  2.8492 36.271  2.6993 -1.807007      3.924798 
1 1 1 -14 1  2  o 10.021  2.9253 6.7619    22.811  0.3517    32.655  12.871    31.878  9.5782  4.0772 10.464  4.1960 -0.8855467     5.850686 
1 1 1 -14 1  3  o 16.925  2.9942 72.050    25.019  43.918    35.450  99.967    35.313  13.815  4.5984 20.034  3.8362 -6.218884      5.988455 
1 1 1 -14 1  4  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -14 1  5  o 55.027  1.7129 725.053   44.938  740.528   63.548  709.574   63.556  55.617  2.3961 54.437  2.4484 1.179703       3.425788 
1 1 1 -14 1  6  o 62.787  1.6642 943.610   49.818  962.691   70.502  924.582   70.404  63.423  2.3312 62.151  2.3756 1.272491       3.328304 
1 1 1 -14 1  7  o 49.171  2.4307 578.802   56.993  578.802   56.993  0.0000    0.0000  49.171  2.4307 ?       ?      ?              ?        
1 1 1 -14 1  8  o 67.109  2.3496 1077.90   75.188  1077.90   75.188  0.0000    0.0000  67.109  2.3496 ?       ?      ?              ?        
1 1 1 -14 1  9  o 65.506  1.6627 1027.07   51.915  987.542   72.966  1067.58   73.880  64.227  2.3824 66.786  2.3199 -2.559219      3.325309 
1 1 1 -14 1  10 o 83.166  1.6836 1656.02   66.757  1701.31   94.909  1611.67   93.916  84.295  2.3612 82.038  2.4007 2.256592       3.367274 
1 1 1 -14 1  11 o 33.005  1.9917 261.535   31.326  251.805   44.412  271.170   44.194  32.390  2.8755 33.621  2.7566 -1.231476      3.983349 
1 1 1 -14 1  12 o 8.6694  2.6952 -9.2112   21.717  -17.9329  30.412  -0.1363   31.022  8.0358  3.6491 9.3031  3.9674 -1.267224      5.390351 
1 1 1 -14 1  13 o 48.271  1.6907 558.607   38.909  559.410   55.552  557.833   54.515  48.303  2.4118 48.239  2.3699 0.6349564E-01  3.381313 
1 1 1 -14 1  14 o 28.341  2.1362 194.994   28.620  175.132   41.821  212.490   39.251  26.951  3.2542 29.732  2.7685 -2.781446      4.272477 
1 1 1 -14 1  15 o 13.987  3.1399 44.125    24.643  22.878    33.901  67.932    35.884  11.556  4.4155 16.417  4.4654 -4.861179      6.279877 
1 1 1 -14 1  16 o 25.556  2.2457 157.428   27.334  168.196   39.668  147.693   37.718  26.389  3.1524 24.723  3.1994 1.665403       4.491488 
1 1 1 -14 1  17 o 30.531  4.5075 229.023   65.623  229.023   65.623  0.0000    0.0000  30.531  4.5075 ?       ?      ?              ?        
1 1 1 -14 1  18 o 27.045  2.2640 180.381   28.619  142.439   41.002  216.429   39.965  24.170  3.5575 29.920  2.8012 -5.749409      4.527931 
1 1 1 -14 1  19 o 18.948  3.0096 93.102    26.700  73.180    38.120  112.288   37.408  16.846  4.6110 21.051  3.8692 -4.205469      6.019287 
1 1 1 -14 1  20 o 33.488  2.0005 273.438   31.934  269.746   44.482  277.365   45.874  33.262  2.8045 33.715  2.8534 -0.4533844     4.000903 
1 1 1 -14 1  21 o 15.689  3.1388 64.871    24.757  75.784    35.042  53.995    34.982  16.920  4.3262 14.458  4.5490 2.462755       6.277673 
1 1 1 -14 1  22 o 8.1943  2.6151 -11.8557  21.722  -15.6197  31.170  -8.3022   30.286  8.0418  3.6681 8.3468  3.7281 -0.3050318     5.230116 
1 1 1 -14 1  23 o 8.7123  2.7344 -4.2720   22.670  -3.2839   32.228  -5.2397   31.894  8.7956  3.8918 8.6289  3.8420 0.1667061      5.468731 
1 1 1 -14 1  24 o 18.168  5.2682 105.435   48.302  105.435   48.302  0.0000    0.0000  18.168  5.2682 ?       ?      ?              ?        
1 1 1 -14 1  25 o 11.017  3.0023 33.316    22.444  25.405    31.102  41.912    32.420  10.235  4.1304 11.800  4.3583 -1.564949      6.004576 
1 1 1 -14 2  1  o 38.093  2.7144 348.406   49.305  348.406   49.305  0.0000    0.0000  38.093  2.7144 ?       ?      ?              ?        
1 1 1 -14 2  2  o 21.660  2.5535 114.773   25.824  110.368   36.500  119.188   36.540  21.077  3.7700 22.243  3.4450 -1.165848      5.106971 
1 1 1 -14 2  3  o 27.443  2.2056 182.609   28.578  157.054   41.088  206.557   39.774  25.548  3.3727 29.338  2.8431 -3.789736      4.411112 
1 1 1 -14 2  4  o 60.741  2.3859 883.462   69.106  883.462   69.106  0.0000    0.0000  60.741  2.3859 ?       ?      ?              ?        
1 1 1 -14 2  5  o 63.554  1.6624 965.724   50.328  1029.64   72.444  906.104   69.969  65.588  2.3163 61.520  2.3851 4.067398       3.324763 
1 1 1 -14 2  6  o 34.894  1.9767 292.258   32.669  249.867   45.549  337.167   46.882  32.273  2.9598 37.514  2.6208 -5.241177      3.953305 
1 1 1 -14 2  7  o 17.631  2.8406 77.827    25.367  32.298    36.104  122.217   35.650  12.709  4.6139 22.554  3.3148 -9.844999      5.681172 
1 1 1 -14 2  8  o 26.457  3.2884 168.171   41.486  168.171   41.486  0.0000    0.0000  26.457  3.2884 ?       ?      ?              ?        
1 1 1 -14 2  9  o 62.053  1.6719 921.419   49.436  874.007   69.164  970.941   70.686  60.418  2.4007 63.688  2.3275 -3.270393      3.343725 
1 1 1 -14 2  10 o 47.908  1.7538 549.840   40.062  560.378   56.774  539.389   56.539  48.367  2.4616 47.450  2.4988 0.9178085      3.507642 
1 1 1 -14 2  11 f 24.195  2.3356 141.815   26.748  125.396   38.492  157.148   37.196  22.816  3.5380 25.575  3.0500 -2.759415      4.671163 
1 1 1 -14 2  12 o 21.771  2.4831 115.635   25.194  126.207   36.360  105.872   34.941  22.894  3.3306 20.648  3.6839 2.246370       4.966295 
1 1 1 -14 2  13 o 50.793  1.6894 618.699   40.907  602.936   57.919  634.387   57.782  50.144  2.4223 51.443  2.3555 -1.299191      3.378748 
1 1 1 -14 2  14 o 39.125  1.8575 368.030   34.621  352.641   49.258  383.053   48.670  38.308  2.6965 39.942  2.5554 -1.633545      3.714984 
1 1 1 -14 2  15 o 53.705  1.6859 692.459   43.166  680.599   61.240  704.170   60.854  53.244  2.4120 54.166  2.3560 -0.9227066     3.371743 
1 1 1 -14 2  16 o 18.514  2.9827 86.885    25.802  76.281    36.270  97.751    36.714  17.337  4.3844 19.692  4.0451 -2.355614      5.965442 
1 1 1 -14 2  17 o 42.649  3.6721 442.593   74.681  442.593   74.681  0.0000    0.0000  42.649  3.6721 ?       ?      ?              ?        
1 1 1 -14 2  18 o 15.394  3.1045 57.657    24.959  84.965    36.592  33.901    34.130  18.227  4.2828 12.561  4.4956 5.666000       6.209076 
1 1 1 -14 2  19 o 21.232  2.8497 114.060   28.130  127.379   39.224  99.954    40.365  22.779  3.6110 19.685  4.4096 3.093878       5.699496 
1 1 1 -14 2  20 o 9.7732  2.8836 5.6224    22.559  -3.2482   31.067  15.517    32.812  8.9385  3.8919 10.608  4.2559 -1.669480      5.767156 
1 1 1 -14 2  21 o 31.708  2.0208 247.757   30.419  220.281   42.797  275.809   43.243  29.877  3.0040 33.539  2.7039 -3.662151      4.041688 
1 1 1 -14 2  22 o 12.330  3.1362 33.917    24.378  16.630    33.947  52.325    35.030  10.591  4.3008 14.069  4.5658 -3.477682      6.272394 
1 1 1 -14 2  23 o 11.821  3.2625 16.813    26.936  63.667    46.242  -7.2486   33.138  14.984  5.2453 8.6588  3.8812 6.325225       6.525089 
1 1 1 -14 2  24 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -14 2  25 o 18.349  2.8352 105.080   25.523  148.471   35.720  59.820    36.481  23.211  3.2273 13.486  4.6624 9.724485       5.670392 
1 1 1 -14 3  1  o 48.323  1.7875 558.891   41.103  612.693   59.609  510.122   56.752  50.542  2.4733 46.105  2.5814 4.436489       3.575030 
1 1 1 -14 3  2  o 16.391  3.0558 67.433    24.222  69.464    34.573  65.475    33.947  16.624  4.3214 16.157  4.3218 0.4662666      6.111641 
1 1 1 -14 3  3  o 33.752  1.9835 275.870   31.613  237.905   45.498  311.304   43.956  31.468  3.0321 36.036  2.5580 -4.567953      3.966981 
1 1 1 -14 3  4  o 43.256  1.8161 447.689   37.425  474.337   54.081  423.200   51.843  44.490  2.5492 42.021  2.5873 2.469765       3.632121 
1 1 1 -14 3  5  o 41.117  1.8188 405.433   35.524  451.536   50.741  361.112   49.751  43.421  2.4507 38.813  2.6881 4.607910       3.637505 
1 1 1 -14 3  6  o 46.271  1.7632 512.716   38.897  500.238   54.716  525.465   55.305  45.700  2.5108 46.841  2.4760 -1.141106      3.526314 
1 1 1 -14 3  7  o 17.068  3.0694 72.846    25.442  92.149    36.310  54.230    35.658  19.187  4.0933 14.948  4.5748 4.238931       6.138741 
1 1 1 -14 3  8  o 48.291  1.7446 559.259   40.095  519.250   56.745  599.148   56.660  46.556  2.5561 50.026  2.3752 -3.469986      3.489269 
1 1 1 -14 3  9  o 21.080  3.8768 110.430   37.533  110.430   37.533  0.0000    0.0000  21.080  3.8768 ?       ?      ?              ?        
1 1 1 -14 3  10 o 37.065  1.8884 329.460   33.344  348.526   47.432  310.833   46.884  38.130  2.6087 36.000  2.7311 2.130177       3.776782 
1 1 1 -14 3  11 o 36.848  1.8842 325.667   33.081  343.083   47.103  308.715   46.470  37.824  2.6115 35.871  2.7167 1.952969       3.768380 
1 1 1 -14 3  12 o 13.272  3.0118 39.047    23.149  14.983    33.044  62.239    32.440  10.785  4.2897 15.759  4.2288 -4.973730      6.023684 
1 1 1 -14 3  13 o 37.329  1.8825 335.292   33.435  313.928   47.705  355.918   46.873  36.148  2.7676 38.511  2.5524 -2.363533      3.764910 
1 1 1 -14 3  14 o 36.739  1.9002 324.383   33.289  325.402   47.156  323.371   47.000  36.797  2.6875 36.682  2.6870 0.1150131      3.800313 
1 1 1 -14 3  15 o 40.030  1.8281 385.381   34.874  377.233   49.870  393.178   48.786  39.609  2.6403 40.452  2.5292 -0.8424263     3.656258 
1 1 1 -14 3  16 o 8.8220  2.6350 -10.9042  21.618  -48.5530  32.124  20.257    29.225  6.8599  3.3052 10.784  4.1047 -3.924167      5.269993 
1 1 1 -14 3  17 o 13.422  5.3425 25.733    51.286  0.0000    0.0000  25.733    51.286  ?       ?      13.422  5.3425 ?              ?        
1 1 1 -14 3  18 o 35.931  2.3404 305.663   38.607  345.158   65.508  284.645   47.789  37.582  3.6554 34.279  2.9236 3.302254       4.680727 
1 1 1 -14 3  19 o 15.588  3.2643 61.920    26.043  56.664    36.720  67.240    36.943  15.007  4.6506 16.169  4.5821 -1.161250      6.528682 
1 1 1 -14 3  20 o 13.889  3.1504 48.105    23.636  44.378    32.632  52.217    34.281  13.425  4.4092 14.353  4.5011 -0.9282169     6.300813 
1 1 1 -14 3  21 o 20.271  2.6033 104.941   24.521  91.145    34.301  119.362   35.068  18.658  3.9768 21.884  3.3605 -3.225721      5.206511 
1 1 1 -14 3  22 o 24.363  2.4650 151.188   28.531  154.480   39.026  147.409   41.815  24.723  3.3102 24.003  3.6533 0.7200603      4.929929 
1 1 1 -14 3  23 o 10.346  2.9455 16.935    22.815  3.8178    31.791  30.864    32.760  9.1872  3.9685 11.504  4.3537 -2.317226      5.890985 
1 1 1 -14 3  24 o 10.934  3.2220 23.827    25.364  26.755    28.864  13.904    53.140  10.565  4.0652 11.304  4.9998 -0.7397137     6.443923 
1 1 1 -14 3  25 o 22.819  2.5704 149.465   27.247  132.539   37.383  168.648   39.798  21.145  3.8493 24.494  3.4074 -3.348612      5.140806 
1 1 1 -14 4  1  o 21.222  2.9292 112.462   28.536  119.871   41.825  106.009   39.033  21.885  4.1598 20.558  4.1251 1.326956       5.858406 
1 1 1 -14 4  2  o 28.607  2.1093 196.612   28.764  203.244   41.255  190.339   40.126  29.077  2.9754 28.138  2.9906 0.9394741      4.218605 
1 1 1 -14 4  3  o 45.549  1.7557 497.436   38.110  493.281   54.743  501.343   53.088  45.360  2.5309 45.738  2.4341 -0.3786392     3.511426 
1 1 1 -14 4  4  o 32.133  2.0791 247.427   31.802  255.752   46.645  240.197   43.472  32.632  2.9976 31.633  2.8820 0.9992332      4.158293 
1 1 1 -14 4  5  o 31.514  2.0894 239.569   31.241  220.038   45.173  257.476   43.253  30.264  3.1302 32.764  2.7685 -2.500557      4.178838 
1 1 1 -14 4  6  o 16.840  3.1743 70.985    26.342  87.126    37.126  54.621    37.382  18.624  4.2714 15.056  4.6968 3.568041       6.348550 
1 1 1 -14 4  7  o 20.745  2.7955 108.428   26.718  162.595   38.596  58.584    37.023  26.020  3.1107 15.470  4.6458 10.54922       5.591051 
1 1 1 -14 4  8  o 12.313  3.1672 30.069    24.170  24.619    35.010  35.033    33.408  11.878  4.4994 12.747  4.4586 -0.8694677     6.334305 
1 1 1 -14 4  9  o 45.777  1.7774 502.140   38.794  504.960   54.556  499.256   55.175  45.909  2.4921 45.645  2.5350 0.2638855      3.554805 
1 1 1 -14 4  10 o 45.790  1.7646 501.824   38.485  536.932   55.441  469.174   53.466  47.337  2.4561 44.243  2.5343 3.094673       3.529152 
1 1 1 -14 4  11 o 49.960  2.0681 602.340   46.836  590.559   79.291  608.653   58.045  49.524  3.3576 50.396  2.4154 -0.8725128     4.136125 
1 1 1 -14 4  12 o 36.921  2.2846 333.079   38.166  312.283   64.054  344.526   47.523  35.953  3.7362 37.889  2.6303 -1.935699      4.569213 
1 1 1 -14 4  13 o 24.588  2.5468 151.995   28.083  109.778   40.235  192.100   39.216  20.914  4.1806 28.261  2.9100 -7.347034      5.093624 
1 1 1 -14 4  14 o 21.841  2.6081 117.849   26.397  105.199   37.743  129.961   36.933  20.482  4.0080 23.201  3.3383 -2.718981      5.216199 
1 1 1 -14 4  15 o 17.858  3.0231 80.912    25.726  61.069    36.180  101.205   36.587  15.643  4.5662 20.073  3.9630 -4.430191      6.046158 
1 1 1 -14 4  16 o 34.044  2.4421 279.628   36.307  284.191   66.495  277.690   43.337  34.129  4.0858 33.958  2.6763 0.1711998      4.884293 
1 1 1 -14 4  17 o 43.766  2.1504 461.948   42.909  458.157   53.295  468.935   72.344  43.605  2.5631 43.928  3.4537 -0.3222008     4.300865 
1 1 1 -14 4  18 o 46.522  2.5090 528.904   55.631  543.673   78.307  513.855   79.048  47.200  3.4792 45.845  3.6159 1.354824       5.017927 
1 1 1 -14 4  19 o 24.071  2.5828 145.008   28.736  125.073   40.608  165.004   40.670  22.175  3.9869 25.967  3.2846 -3.791487      5.165613 
1 1 1 -14 4  20 o 8.7026  2.6572 -4.0410   20.675  -17.8770  29.174  9.9206    29.306  7.7148  3.5304 9.6905  3.9724 -1.975656      5.314432 
1 1 1 -14 4  21 o 29.060  2.1181 207.079   29.199  181.476   39.391  238.303   43.501  27.064  3.0523 31.056  2.9374 -3.992456      4.236163 
1 1 1 -14 4  22 o 14.682  3.1046 58.308    24.767  80.001    33.966  33.679    36.191  17.164  4.1871 12.200  4.5851 4.964257       6.209296 
1 1 1 -14 4  23 o 22.552  2.6362 136.732   27.457  144.202   37.365  127.962   40.483  23.574  3.3240 21.531  4.0927 2.043018       5.272450 
1 1 1 -14 4  24 o 8.1181  2.6877 -17.9948  22.264  -22.8596  25.854  -4.0372   43.793  6.5833  3.1138 9.6530  4.3817 -3.069767      5.375404 
1 1 1 -14 4  25 o 15.516  3.0852 77.781    23.721  75.039    32.247  81.014    35.017  15.314  4.2604 15.718  4.4634 -0.4046192     6.170336 
1 1 1 -14 5  1  o 51.940  2.5263 647.543   62.571  647.543   62.571  0.0000    0.0000  51.940  2.5263 ?       ?      ?              ?        
1 1 1 -14 5  2  o 27.945  2.1357 187.807   28.454  189.582   40.712  186.113   39.784  28.072  3.0413 27.818  2.9992 0.2545853      4.271397 
1 1 1 -14 5  3  o 20.766  3.2253 111.856   29.620  91.631    53.126  120.979   35.680  19.120  5.5195 22.413  3.3385 -3.292757      6.450648 
1 1 1 -14 5  4  o 12.301  3.2868 26.943    26.772  -3.6498   48.364  40.458    32.146  11.374  4.9039 13.229  4.3777 -1.855080      6.573637 
1 1 1 -14 5  5  o 35.409  2.3876 273.868   37.316  378.349   70.951  233.915   43.874  39.607  3.7567 31.211  2.9479 8.395702       4.775242 
1 1 1 -14 5  6  o 58.896  1.6897 830.911   47.447  823.415   67.499  838.233   66.708  58.630  2.4143 59.161  2.3646 -0.5308151     3.379364 
1 1 1 -14 5  7  o 18.042  3.0051 82.219    25.531  69.910    36.598  93.889    35.634  16.707  4.4952 19.376  3.9896 -2.669619      6.010289 
1 1 1 -14 5  8  o 61.554  1.6738 907.416   49.126  893.193   69.274  921.805   69.677  61.068  2.3789 62.041  2.3552 -0.9731445     3.347569 
1 1 1 -14 5  9  o 50.453  1.7335 609.378   41.627  558.602   57.945  663.528   59.839  48.277  2.5171 52.630  2.3843 -4.353153      3.467077 
1 1 1 -14 5  10 o 10.644  3.0121 13.270    23.307  7.0759    33.360  19.177    32.577  10.182  4.2127 11.107  4.3062 -0.9248123     6.024134 
1 1 1 -14 5  11 o 13.783  3.1827 44.558    24.056  45.147    33.526  43.932    34.538  13.820  4.4648 13.745  4.5371 0.7465649E-01  6.365484 
1 1 1 -14 5  12 o 27.210  2.1505 178.480   27.837  171.905   40.298  184.481   38.497  26.719  3.1629 27.700  2.9145 -0.9805832     4.300956 
1 1 1 -14 5  13 o 49.117  1.7074 578.447   39.945  586.199   58.053  571.477   55.048  49.423  2.4633 48.811  2.3650 0.6121788      3.414827 
1 1 1 -14 5  14 o 46.532  1.7504 519.773   38.832  531.773   55.550  508.306   54.304  47.057  2.4756 46.007  2.4753 1.049995       3.500795 
1 1 1 -14 5  15 o 15.988  3.1859 64.298    25.337  66.175    35.479  62.345    36.194  16.197  4.4546 15.779  4.5561 0.4187851      6.371868 
1 1 1 -14 5  16 o 32.833  2.5598 267.875   36.752  246.276   65.345  277.869   44.448  31.712  4.3212 33.953  2.7453 -2.241079      5.119542 
1 1 1 -14 5  17 o 8.6825  2.6825 -11.4777  21.918  9.2444    31.500  -30.9260  30.516  10.037  4.1169 7.3281  3.4402 2.708869       5.365008 
1 1 1 -14 5  18 o 15.409  3.8711 53.687    35.796  47.353    50.246  60.215    51.010  14.856  5.4355 15.962  5.5135 -1.105880      7.742252 
1 1 1 -14 5  19 o 10.654  2.9928 14.545    23.470  -1.8148   34.610  28.474    31.935  9.5585  4.1348 11.749  4.3280 -2.190704      5.985654 
1 1 1 -14 5  20 o 11.895  3.0319 30.796    22.250  39.208    31.343  22.251    31.590  12.753  4.3240 11.037  4.2512 1.715709       6.063832 
1 1 1 -14 5  21 o 17.730  2.9746 84.754    24.879  96.502    33.846  70.944    36.696  19.214  3.8286 16.247  4.5536 2.966167       5.949236 
1 1 1 -14 5  22 o 17.843  2.9912 86.857    25.310  68.269    35.167  106.832   36.454  15.726  4.4755 19.960  3.9699 -4.233323      5.982445 
1 1 1 -14 5  23 o 10.019  2.8658 13.375    22.645  33.654    31.110  -9.4792   33.026  11.596  4.2718 8.4425  3.8213 3.153973       5.731542 
1 1 1 -14 5  24 o 7.9672  2.5194 -4.4576   19.512  -12.5233  25.826  6.2696    29.784  7.1056  3.2772 8.8288  3.8274 -1.723151      5.038700 
1 1 1 -14 5  25 o 11.182  3.1133 34.434    24.067  21.786    30.750  54.433    38.667  9.7271  4.0362 12.638  4.7414 -2.910569      6.226686 
1 1 1 -14 6  1  o 26.907  2.4178 174.861   30.983  174.519   44.929  175.171   42.783  26.873  3.5062 26.941  3.3303 -0.6778717E-01 4.835677 
1 1 1 -14 6  2  o 9.6826  2.8686 3.4116    22.440  -3.9307   31.952  10.558    31.523  9.1595  3.9675 10.206  4.1443 -1.046076      5.737273 
1 1 1 -14 6  3  o 51.999  1.6941 649.044   41.952  619.148   59.838  677.944   58.833  50.811  2.4697 53.187  2.3197 -2.376038      3.388271 
1 1 1 -14 6  4  o 17.557  3.0289 78.152    25.122  70.787    37.343  84.240    33.955  16.795  4.5500 18.318  3.9994 -1.523476      6.057818 
1 1 1 -14 6  5  o 43.029  1.8146 444.532   37.179  430.433   53.483  457.717   51.719  42.360  2.6477 43.698  2.4821 -1.337982      3.629203 
1 1 1 -14 6  6  o 17.047  3.1724 73.027    26.386  59.526    37.444  86.343    37.187  15.571  4.6712 18.523  4.2938 -2.952128      6.344851 
1 1 1 -14 6  7  o 13.219  3.0208 36.571    23.901  65.551    33.690  7.2074    33.912  16.171  4.2961 10.267  4.2478 5.903727       6.041504 
1 1 1 -14 6  8  f 18.430  2.9982 85.447    25.876  97.485    36.876  73.770    36.319  19.732  4.0547 17.128  4.4178 2.604303       5.996436 
1 1 1 -14 6  9  o 44.310  1.7952 470.290   37.906  447.749   52.747  494.365   54.511  43.211  2.5599 45.409  2.5175 -2.197990      3.590345 
1 1 1 -14 6  10 o 8.6689  2.6990 -8.6255   21.741  -14.2498  31.367  -3.4252   30.162  8.4068  3.7717 8.9310  3.8616 -0.5241280     5.397912 
1 1 1 -14 6  11 o 51.655  1.6861 639.746   41.506  610.072   58.402  670.031   59.000  50.440  2.4281 52.871  2.3402 -2.431297      3.372283 
1 1 1 -14 6  12 o 8.8506  2.6826 -9.6808   21.780  14.971    30.386  -35.7308  31.236  10.446  4.1266 7.2552  3.4288 3.190993       5.365255 
1 1 1 -14 6  13 o 46.611  1.7543 521.424   38.898  571.348   55.753  474.074   54.296  48.795  2.3961 44.427  2.5630 4.367966       3.508606 
1 1 1 -14 6  14 o 72.180  1.6736 1250.71   57.603  1253.08   81.564  1248.35   81.362  72.248  2.3675 72.112  2.3661 0.1362534      3.347152 
1 1 1 -14 6  15 o 33.954  1.9640 277.444   31.723  304.988   45.663  251.748   44.104  35.592  2.6904 32.316  2.8620 3.276020       3.928081 
1 1 1 -14 6  16 f 14.827  3.8170 45.105    35.161  57.904    51.297  33.764    48.290  15.903  5.5269 13.751  5.2661 2.151561       7.634037 
1 1 1 -14 6  17 o 10.686  2.7180 3.4489    22.265  52.374    32.046  -42.2104  30.958  14.472  4.3169 6.8998  3.3036 7.571810       5.435912 
1 1 1 -14 6  18 o 36.816  2.7138 333.578   47.352  382.715   68.136  287.678   65.854  39.502  3.6172 34.129  4.0465 5.373489       5.427546 
1 1 1 -14 6  19 o 44.984  1.8560 491.603   39.809  495.944   56.754  487.400   55.854  45.176  2.6346 44.791  2.6150 0.3845711      3.712056 
1 1 1 -14 6  20 o 28.317  2.5909 198.221   33.003  193.844   40.325  207.102   57.434  28.059  3.0138 28.575  4.2151 -0.5153446     5.181701 
1 1 1 -14 6  21 o 12.280  3.0280 34.746    22.466  19.761    31.216  50.847    32.357  10.635  4.1886 13.925  4.3739 -3.289360      6.056016 
1 1 1 -14 6  22 o 14.950  3.2180 61.950    24.987  61.647    34.626  62.279    36.094  14.922  4.4954 14.978  4.6058 -0.5577374E-01 6.436020 
1 1 1 -14 6  23 o 8.5344  2.7335 -9.5376   24.126  -24.9850  37.993  0.8999    31.230  8.2531  3.8629 8.8157  3.8685 -0.5625439     5.466938 
1 1 1 -14 6  24 o 6.8476  2.2627 -21.8058  19.199  -2.7372   25.261  -47.8819  29.540  7.6068  3.4007 6.0884  2.9857 1.518383       4.525386 
1 1 1 -14 7  1  o 19.565  2.9895 94.625    27.841  127.208   40.617  65.749    38.236  22.915  3.7172 16.215  4.6831 6.699930       5.979011 
1 1 1 -14 7  2  o 32.686  1.9812 256.962   30.818  236.306   43.213  278.341   43.963  31.340  2.8916 34.032  2.7090 -2.692102      3.962316 
1 1 1 -14 7  3  o 38.662  1.8759 365.333   33.865  286.912   48.676  438.901   47.146  34.536  2.9557 42.789  2.3107 -8.252529      3.751709 
1 1 1 -14 7  4  o 30.147  2.1310 224.348   29.789  173.006   43.582  269.365   40.809  26.787  3.4120 33.506  2.5542 -6.719522      4.262077 
1 1 1 -14 7  5  o 53.019  2.0281 663.274   48.615  713.065   84.600  638.727   59.402  54.419  3.2602 51.619  2.4133 2.800179       4.056211 
1 1 1 -14 7  6  o 34.826  2.2720 276.522   36.260  348.441   62.721  240.417   44.440  38.022  3.4593 31.630  2.9464 6.392208       4.544044 
1 1 1 -14 7  7  o 10.031  3.0089 -1.7061   26.027  -31.1123  41.941  16.709    33.190  9.1092  4.1921 10.953  4.3174 -1.844309      6.017760 
1 1 1 -14 7  8  o 17.262  3.1231 75.200    25.907  66.519    37.068  83.490    36.223  16.317  4.5778 18.207  4.2497 -1.889284      6.246285 
1 1 1 -14 7  9  o 41.574  1.8794 412.543   37.016  350.827   50.506  484.162   54.408  38.222  2.7711 44.927  2.5396 -6.705338      3.758828 
1 1 1 -14 7  10 o 29.786  2.1096 212.883   29.920  198.017   41.302  229.301   43.403  28.691  3.0189 30.881  2.9475 -2.189697      4.219158 
1 1 1 -14 7  11 o 48.660  1.7209 568.132   39.922  580.140   56.310  555.996   56.608  49.181  2.4011 48.139  2.4660 1.042072       3.441854 
1 1 1 -14 7  12 o 33.673  2.0236 273.832   32.364  291.926   44.902  254.268   46.690  34.851  2.7019 32.494  3.0133 2.357086       4.047231 
1 1 1 -14 7  13 o 16.988  3.1095 72.814    25.456  81.538    36.506  64.556    35.516  17.945  4.3185 16.030  4.4752 1.914864       6.219048 
1 1 1 -14 7  14 o 58.199  2.1394 834.797   55.200  868.404   67.521  767.075   95.850  60.137  2.3546 56.261  3.5728 3.876221       4.278855 
1 1 1 -14 7  15 o 13.687  3.2112 12.874    27.752  -25.5227  33.618  95.024    49.172  8.1072  3.7391 19.266  5.2218 -11.15913      6.422441 
1 1 1 -14 7  16 o 36.863  2.8302 332.313   49.698  353.541   71.061  311.989   69.531  38.035  3.9180 35.692  4.0853 2.342934       5.660473 
1 1 1 -14 7  17 o 9.4512  2.7924 -1.1286   22.106  20.687    31.979  -21.0927  30.592  11.072  4.2738 7.8303  3.5949 3.241703       5.584711 
1 1 1 -14 7  18 o 27.265  3.4393 192.263   42.906  245.002   61.195  141.270   60.173  31.440  4.0818 23.090  5.5367 8.349739       6.878644 
1 1 1 -14 7  19 o 24.947  2.4330 153.453   28.919  161.967   41.728  145.584   40.116  25.618  3.4158 24.276  3.4654 1.342247       4.865907 
1 1 1 -14 7  20 o 11.336  3.0280 25.507    22.538  31.971    31.779  18.966    31.970  11.949  4.3301 10.723  4.2339 1.225741       6.056027 
1 1 1 -14 7  21 o 15.838  3.2001 68.249    25.416  72.349    35.721  64.045    36.171  16.305  4.4637 15.370  4.5866 0.9351244      6.400139 
1 1 1 -14 7  22 o 25.401  2.4090 166.616   29.062  149.278   40.751  184.561   41.458  23.962  3.5665 26.839  3.2393 -2.877216      4.817972 
1 1 1 -14 7  23 o 13.023  3.2141 47.539    27.544  7.4826    45.050  71.451    34.807  10.506  4.6272 15.541  4.4622 -5.035579      6.428246 
1 1 1 -14 7  24 o 15.042  3.5752 72.502    28.053  66.101    32.775  90.041    54.249  14.502  4.3747 15.582  5.6559 -1.080148      7.150362 
1 1 1 -14 8  1  o 17.101  2.8685 71.761    26.697  16.084    38.111  125.409   37.410  11.434  4.5870 22.768  3.4457 -11.33386      5.737048 
1 1 1 -14 8  2  o 30.854  2.0913 229.013   30.699  208.281   42.672  251.256   44.198  29.399  3.0438 32.309  2.8688 -2.910023      4.182659 
1 1 1 -14 8  3  o 35.737  1.9380 306.910   33.021  313.801   47.130  300.266   46.278  36.132  2.7354 35.343  2.7460 0.7889595      3.875942 
1 1 1 -14 8  4  o 27.095  2.2225 175.676   28.272  222.214   41.839  136.570   38.353  30.398  2.8864 23.793  3.3805 6.605061       4.445091 
1 1 1 -14 8  5  o 31.072  2.1027 231.798   31.051  259.347   44.923  206.594   42.969  32.846  2.8682 29.298  3.0756 3.548222       4.205454 
1 1 1 -14 8  6  o 27.547  2.2568 183.866   29.430  205.923   41.209  160.905   42.045  29.264  2.9531 25.831  3.4134 3.432476       4.513560 
1 1 1 -14 8  7  o 36.210  2.3959 320.506   38.967  329.862   48.084  302.606   66.508  37.062  2.7207 35.359  3.9446 1.703434       4.791871 
1 1 1 -14 8  8  o 16.846  3.5340 70.511    29.830  72.943    37.380  66.246    49.498  17.021  4.5268 16.671  5.4281 0.3498611      7.068002 
1 1 1 -14 8  9  o 18.739  3.4118 89.501    29.604  92.652    36.231  83.170    51.351  19.200  4.0829 18.277  5.4674 0.9227219      6.823697 
1 1 1 -14 8  10 o 39.213  1.8775 371.117   34.873  418.161   49.162  323.477   49.474  41.746  2.4697 36.680  2.8285 5.065506       3.754984 
1 1 1 -14 8  11 o 22.880  2.5963 129.615   27.169  101.191   38.049  159.184   38.807  20.063  4.1151 25.697  3.1670 -5.633789      5.192672 
1 1 1 -14 8  12 o 29.929  2.1487 215.875   30.636  203.472   43.015  228.644   43.643  29.049  3.1053 30.808  2.9708 -1.759130      4.297451 
1 1 1 -14 8  13 o 26.492  3.0920 176.612   34.206  168.216   63.197  180.091   40.680  25.667  5.3375 27.317  3.1230 -1.649906      6.184017 
1 1 1 -14 8  14 o 27.817  2.7157 184.453   33.966  199.530   59.795  177.271   41.270  28.555  4.3914 27.079  3.1961 1.475920       5.431345 
1 1 1 -14 8  15 o 12.236  3.3901 23.818    28.107  14.205    47.862  28.878    34.725  12.316  5.0658 12.156  4.5064 0.1598177      6.780169 
1 1 1 -14 8  16 o 19.216  3.8379 94.311    36.652  83.689    49.411  107.306   54.653  18.102  5.3512 20.330  5.5031 -2.227989      7.675894 
1 1 1 -14 8  17 o 51.558  1.7325 642.162   42.569  624.510   60.639  659.312   59.772  50.845  2.5010 52.270  2.3981 -1.424973      3.464961 
1 1 1 -14 8  18 o 23.293  3.6257 144.205   40.814  86.785    58.200  199.766   57.250  18.297  5.8797 28.290  4.2439 -9.993002      7.251323 
1 1 1 -14 8  19 o 15.116  3.1979 57.929    25.424  77.112    36.970  40.717    35.019  17.112  4.4785 13.121  4.5662 3.991742       6.395865 
1 1 1 -14 8  20 o 20.851  2.8528 113.695   27.314  107.578   37.600  120.530   39.744  20.244  4.0366 21.458  4.0322 -1.214453      5.705517 
1 1 1 -14 8  21 o 9.0667  2.7976 -3.5041   23.220  -16.8709  32.344  10.713    33.357  8.1109  3.7137 10.022  4.1850 -1.911601      5.595160 
1 1 1 -14 8  22 o 13.352  3.2284 48.041    24.963  37.419    34.478  59.745    36.192  12.196  4.4964 14.508  4.6339 -2.312306      6.456797 
1 1 1 -14 8  23 o 12.023  3.5159 32.533    33.389  44.984    44.728  16.860    50.181  12.789  5.0210 11.258  4.9229 1.530582       7.031738 
1 1 1 -14 8  24 o 11.040  2.9935 34.343    22.441  24.662    32.369  43.303    31.139  10.195  4.1766 11.885  4.2895 -1.689981      5.986945 
1 1 1 -14 9  1  o 18.224  3.6241 89.739    32.654  105.188   38.607  50.908    61.207  20.433  4.1048 16.015  5.9738 4.418459       7.248123 
1 1 1 -14 9  2  o 33.917  1.9940 275.926   32.187  255.542   44.072  299.227   47.120  32.577  2.8370 35.256  2.8028 -2.678890      3.988057 
1 1 1 -14 9  3  o 44.357  1.7718 472.947   37.389  513.531   53.162  433.229   52.593  46.253  2.4104 42.460  2.5976 3.793041       3.543610 
1 1 1 -14 9  4  o 30.647  2.0664 225.676   30.156  233.201   44.076  219.054   41.349  31.121  2.9700 30.172  2.8740 0.9493809      4.132890 
1 1 1 -14 9  5  o 21.581  2.6897 115.090   26.725  142.489   38.559  89.761    37.074  24.301  3.3275 18.861  4.2268 5.439953       5.379372 
1 1 1 -14 9  6  o 12.345  3.0982 28.728    23.993  9.2149    33.309  49.770    34.589  10.327  4.2343 14.364  4.5240 -4.037100      6.196394 
1 1 1 -14 9  7  o 56.911  1.7026 776.804   46.199  759.249   64.888  794.851   65.791  56.258  2.4188 57.565  2.3968 -1.307083      3.405193 
1 1 1 -14 9  8  o 13.891  3.1920 42.795    25.927  67.736    36.083  16.171    37.280  16.415  4.4831 11.366  4.5449 5.049009       6.383907 
1 1 1 -14 9  9  o 31.990  2.0731 247.561   31.409  259.979   42.708  232.934   46.353  32.889  2.7232 31.092  3.1264 1.797222       4.146148 
1 1 1 -14 9  10 o 34.326  1.9998 283.108   32.711  273.722   45.253  293.378   47.339  33.732  2.8133 34.919  2.8430 -1.186871      3.999632 
1 1 1 -14 9  11 o 35.975  1.9083 311.001   32.713  328.069   46.888  294.815   45.662  36.940  2.6619 35.010  2.7352 1.930332       3.816629 
1 1 1 -14 9  12 o 49.648  1.7252 592.250   40.824  570.006   57.685  614.568   57.783  48.707  2.4836 50.589  2.3953 -1.881622      3.450490 
1 1 1 -14 9  13 o 22.684  2.5742 128.511   26.683  153.184   37.328  102.730   38.157  25.185  3.1082 20.184  4.1044 5.000851       5.148489 
1 1 1 -14 9  14 o 38.657  1.8730 360.165   34.488  380.522   48.880  339.986   48.667  39.755  2.5784 37.558  2.7173 2.197239       3.745966 
1 1 1 -14 9  15 f 33.680  2.5880 290.167   37.605  241.809   66.381  313.020   45.634  31.337  4.4423 36.023  2.6566 -4.686237      5.176087 
1 1 1 -14 9  16 o 10.098  3.1076 -2.5681   26.623  0.6646    32.417  -9.2667   46.664  9.4813  4.0498 10.715  4.7147 -1.233999      6.215271 
1 1 1 -14 9  17 o 12.877  3.1104 36.078    24.159  56.606    34.099  15.388    34.234  14.937  4.4524 10.817  4.3446 4.119947       6.220874 
1 1 1 -14 9  18 o 11.539  3.3876 1.3019    33.120  -36.9758  47.320  38.059    46.371  9.3909  4.3673 13.687  5.1798 -4.296192      6.775210 
1 1 1 -14 9  19 o 8.7871  2.7127 -9.7957   22.639  -32.9491  32.406  12.275    31.639  7.4420  3.5096 10.132  4.1375 -2.690268      5.425476 
1 1 1 -14 9  20 o 15.308  2.9808 59.973    24.691  24.692    34.245  98.171    35.632  11.355  4.4116 19.261  4.0100 -7.905772      5.961693 
1 1 1 -14 9  21 o 17.064  3.2141 81.108    26.642  73.957    36.712  89.063    38.723  16.272  4.5525 17.856  4.5382 -1.583904      6.428128 
1 1 1 -14 9  22 o 20.504  2.8525 117.004   26.891  110.231   37.621  124.079   38.452  19.824  4.1144 21.183  3.9521 -1.359003      5.705040 
1 1 1 -14 9  23 o 24.142  3.6369 184.785   41.862  127.118   56.722  253.768   62.039  18.978  5.7620 29.306  4.4395 -10.32773      7.273878 
1 1 1 -14 9  24 o 15.536  3.1821 65.267    26.511  146.384   46.782  26.896    32.175  20.846  4.8047 10.225  4.1736 10.62124       6.364266 
1 1 1 -14 10 1  o 21.800  2.7870 117.804   28.335  122.836   39.662  112.559   40.495  22.480  3.7001 21.121  4.1687 1.358547       5.573916 
1 1 1 -14 10 2  f 38.144  2.1413 325.784   37.378  264.149   45.690  450.511   64.995  33.102  2.8946 43.185  3.1562 -10.08299      4.282547 
1 1 1 -14 10 3  o 38.189  2.1367 335.092   37.731  287.973   46.867  421.877   63.605  34.579  2.8423 41.799  3.1912 -7.219696      4.273465 
1 1 1 -14 10 4  o 17.965  2.8975 80.264    24.289  98.692    36.439  65.529    32.584  19.817  3.9941 16.113  4.1985 3.703957       5.794906 
1 1 1 -14 10 5  o 35.486  1.9048 302.991   32.210  294.929   45.993  310.750   45.122  35.016  2.7545 35.957  2.6316 -0.9406509     3.809588 
1 1 1 -14 10 6  o 45.826  1.7616 503.830   38.478  521.104   55.373  487.701   53.506  46.585  2.4927 45.067  2.4898 1.517376       3.523156 
1 1 1 -14 10 7  o 20.057  2.9834 101.354   27.628  104.097   39.389  98.698    38.763  20.333  4.2014 19.782  4.2370 0.5510654      5.966883 
1 1 1 -14 10 8  o 43.811  1.8415 461.413   38.450  443.995   54.431  478.762   54.322  42.979  2.6559 44.644  2.5517 -1.664864      3.683061 
1 1 1 -14 10 9  o 31.134  2.1284 234.011   31.447  238.387   42.672  228.809   46.524  31.471  2.8434 30.797  3.1680 0.6736774      4.256900 
1 1 1 -14 10 10 o 18.928  3.0145 91.345    27.537  120.549   37.987  59.002    39.976  22.314  3.5701 15.543  4.8583 6.770398       6.029022 
1 1 1 -14 10 11 o 47.940  1.7462 552.210   39.905  533.745   56.234  570.940   56.637  47.127  2.5023 48.752  2.4363 -1.624470      3.492465 
1 1 1 -14 10 12 o 42.215  1.7893 428.266   35.992  421.394   49.815  435.770   52.061  41.866  2.4953 42.564  2.5650 -0.6981201     3.578517 
1 1 1 -14 10 13 o 22.211  2.5798 123.471   26.213  146.351   36.582  99.328    37.578  24.602  3.1183 19.821  4.1107 4.780737       5.159588 
1 1 1 -14 10 14 o 40.878  1.8309 402.127   35.650  429.176   51.430  377.109   49.461  42.205  2.5555 39.551  2.6225 2.653816       3.661725 
1 1 1 -14 10 15 o 18.110  3.6084 81.888    30.932  90.708    54.820  77.769    37.466  18.804  5.6546 17.416  4.4844 1.387869       7.216888 
1 1 1 -14 10 16 o 15.394  3.1250 56.538    25.998  25.378    35.538  92.414    38.133  11.833  4.5210 18.955  4.3156 -7.121793      6.250082 
1 1 1 -14 10 17 o 8.3990  2.6527 -13.7956  22.242  -30.2114  32.460  0.7336    30.538  7.6293  3.5708 9.1688  3.9238 -1.539503      5.305391 
1 1 1 -14 10 18 o 39.057  2.3771 375.289   41.924  371.379   51.544  382.930   72.062  38.980  2.7730 39.134  3.8616 -0.1535225     4.754164 
1 1 1 -14 10 19 o 11.768  3.0935 26.348    24.396  5.8295    34.630  46.563    34.373  9.9513  4.2159 13.586  4.5283 -3.634400      6.187010 
1 1 1 -14 10 20 o 11.268  3.1233 23.877    24.537  18.510    34.615  29.299    34.787  10.796  4.3573 11.740  4.4759 -0.9436369     6.246556 
1 1 1 -14 10 21 o 10.535  3.0464 17.657    24.397  22.690    33.466  11.949    35.640  10.856  4.3174 10.214  4.2992 0.6429167      6.092832 
1 1 1 -14 10 22 o 8.3090  2.6360 -7.0093   21.842  4.9332    31.833  -17.6336  30.025  9.0996  3.9508 7.5184  3.4906 1.581290       5.271925 
1 1 1 -14 10 23 o 10.276  3.1943 3.1904    28.334  -16.7018  34.075  47.768    51.009  7.8837  3.6796 12.669  5.2225 -4.785124      6.388621 
1 1 1 -14 11 1  o 17.382  3.1280 77.035    25.995  74.676    36.702  79.409    36.824  17.118  4.4537 17.645  4.3933 -0.5276222     6.255968 
1 1 1 -14 11 2  o 16.329  3.0356 67.492    24.519  87.243    34.663  47.713    34.687  18.569  4.0303 14.090  4.5404 4.479070       6.071111 
1 1 1 -14 11 3  o 17.481  2.9503 76.797    24.494  97.462    35.768  58.547    33.613  19.677  3.9492 15.284  4.3840 4.392746       5.900517 
1 1 1 -14 11 4  o 30.391  2.0408 222.205   29.466  249.768   42.620  196.968   40.782  32.205  2.7753 28.576  2.9929 3.629011       4.081581 
1 1 1 -14 11 5  o 24.168  2.3731 142.946   27.006  123.237   39.397  160.416   37.093  22.544  3.6647 25.791  3.0161 -3.246449      4.746216 
1 1 1 -14 11 6  o 36.923  1.9296 328.017   33.947  345.895   48.392  310.695   47.634  37.920  2.6762 35.926  2.7805 1.993801       3.859229 
1 1 1 -14 11 7  o 10.444  3.0618 6.7807    25.148  14.507    35.795  -0.7494   35.338  11.041  4.4398 9.8463  4.2176 1.195124       6.123695 
1 1 1 -14 11 8  o 25.539  2.5298 158.627   30.677  168.750   42.455  147.566   44.377  26.417  3.3702 24.660  3.7739 1.757473       5.059698 
1 1 1 -14 11 9  o 33.877  2.6279 278.088   38.694  277.597   46.090  279.262   71.217  33.947  2.8472 33.807  4.4177 0.1401024      5.255715 
1 1 1 -14 11 10 o 36.216  2.4991 301.824   40.087  277.200   47.647  361.481   74.162  33.904  2.9471 38.527  4.0368 -4.622566      4.998119 
1 1 1 -14 11 11 o 17.246  3.5332 72.632    28.895  69.537    34.467  79.952    53.004  16.563  4.3193 17.930  5.5926 -1.367350      7.066370 
1 1 1 -14 11 12 o 16.470  3.1405 69.483    25.446  79.829    34.368  56.929    37.857  17.732  4.1398 15.207  4.7237 2.525338       6.280987 
1 1 1 -14 11 13 o 10.819  2.9625 13.702    22.817  -4.9637   31.024  35.692    33.674  8.9064  3.8833 12.732  4.4750 -3.825491      5.924962 
1 1 1 -14 11 14 o 38.635  1.8820 360.797   34.505  316.558   48.251  407.102   49.364  36.184  2.7965 41.087  2.5196 -4.903511      3.764091 
1 1 1 -14 11 15 f 10.222  3.2287 -15.1211  31.939  -17.0758  48.077  -13.5768  42.733  10.467  4.6844 9.9783  4.4446 0.4882946      6.457425 
1 1 1 -14 11 16 f 27.457  2.2233 183.345   28.962  159.174   39.693  210.863   42.352  25.505  3.2637 29.410  3.0200 -3.904663      4.446566 
1 1 1 -14 11 17 o 11.012  3.0670 19.491    23.638  20.999    32.133  17.714    34.895  11.011  4.2746 11.013  4.3993 -0.1789093E-02 6.134017 
1 1 1 -14 11 18 o 10.390  3.1214 6.5507    26.421  15.493    32.125  -12.1439  46.449  10.453  4.2051 10.326  4.6143 0.1270771      6.242900 
1 1 1 -14 11 19 o 12.124  3.1881 32.083    24.855  23.431    35.454  40.444    34.853  11.355  4.4664 12.893  4.5506 -1.538175      6.376248 
1 1 1 -14 11 20 o 8.7706  2.7248 -9.0515   23.021  13.933    32.790  -31.3940  32.329  10.167  4.1888 7.3740  3.4860 2.793228       5.449623 
1 1 1 -14 11 21 o 13.415  3.3084 49.326    25.959  43.361    35.133  56.498    38.524  12.737  4.5609 14.093  4.7937 -1.355786      6.616796 
1 1 1 -14 11 22 f 10.957  3.0251 27.033    23.807  9.3541    33.975  44.086    33.368  9.5093  4.1051 12.405  4.4446 -2.895420      6.050296 
1 1 1 -14 11 23 o 16.618  2.9824 86.844    25.039  124.095   36.400  53.385    34.498  20.403  3.8832 12.832  4.5275 7.571185       5.964709 
1 1 1 -14 12 1  o 34.164  2.8869 282.383   47.030  282.383   47.030  0.0000    0.0000  34.164  2.8869 ?       ?      ?              ?        
1 1 1 -14 12 2  o 30.841  2.0048 229.667   29.478  222.996   41.332  236.572   42.053  30.383  2.8528 31.300  2.8176 -0.9162083     4.009599 
1 1 1 -14 12 3  f 30.848  2.0172 229.029   29.542  260.647   42.945  200.629   40.702  32.878  2.7392 28.818  2.9618 4.059958       4.034329 
1 1 1 -14 12 4  o 25.963  2.2397 162.649   27.685  169.814   40.562  156.399   37.881  26.492  3.2108 25.434  3.1233 1.057993       4.479317 
1 1 1 -14 12 5  o 41.018  2.6104 404.936   51.057  404.936   51.057  0.0000    0.0000  41.018  2.6104 ?       ?      ?              ?        
1 1 1 -14 12 6  o 42.851  2.6431 441.958   54.007  441.958   54.007  0.0000    0.0000  42.851  2.6431 ?       ?      ?              ?        
1 1 1 -14 12 7  o 28.797  2.2156 200.076   30.324  223.157   43.748  178.729   42.071  30.407  3.0172 27.186  3.2452 3.220591       4.431138 
1 1 1 -14 12 8  o 55.814  1.7385 748.894   46.268  754.002   65.222  743.719   65.646  56.008  2.4421 55.619  2.4752 0.3893089      3.477100 
1 1 1 -14 12 9  o 26.719  2.3489 172.845   29.915  172.990   41.722  172.691   42.916  26.737  3.2725 26.702  3.3705 0.3513145E-01  4.697798 
1 1 1 -14 12 10 o 30.266  2.1516 221.022   30.957  217.428   42.015  225.290   45.787  30.011  2.9359 30.521  3.1460 -0.5098400     4.303108 
1 1 1 -14 12 11 o 20.487  2.7772 104.175   26.466  83.474    36.532  127.040   38.394  18.107  4.2958 22.867  3.5210 -4.760429      5.554437 
1 1 1 -14 12 12 o 33.187  1.9523 265.153   30.724  228.559   42.300  306.018   44.701  30.751  2.8847 35.623  2.6315 -4.871809      3.904606 
1 1 1 -14 12 13 o 47.879  1.7420 552.546   39.707  511.240   55.607  595.518   56.717  46.038  2.5330 49.719  2.3922 -3.680977      3.484067 
1 1 1 -14 12 14 o 13.244  3.1293 41.079    23.402  32.838    32.764  49.661    33.438  12.318  4.4052 14.170  4.4456 -1.852283      6.258519 
1 1 1 -14 12 15 o 14.190  3.7230 40.503    33.839  56.184    49.540  26.786    46.333  15.472  5.4283 12.908  5.0967 2.564153       7.446022 
1 1 1 -14 12 16 o 21.149  2.7558 112.543   27.177  101.113   37.378  125.363   39.586  19.799  4.0942 22.498  3.6898 -2.699314      5.511562 
1 1 1 -14 12 17 o 41.401  1.8933 417.483   37.267  374.852   51.277  465.211   54.255  39.141  2.7473 43.660  2.6060 -4.518982      3.786677 
1 1 1 -14 12 18 o 9.5468  3.0330 -11.4053  28.280  0.1791    34.669  -34.4440  48.891  9.5518  4.1350 9.5419  4.4381 0.9910583E-02  6.065931 
1 1 1 -14 12 19 o 19.022  3.9869 104.650   38.688  108.559   56.597  101.221   53.006  19.304  5.7321 18.741  5.5431 0.5624866      7.973900 
1 1 1 -14 12 20 o 12.427  3.4271 35.148    28.592  37.995    35.234  29.657    48.928  12.358  4.5470 12.496  5.1288 -0.1376953     6.854184 
1 1 1 -14 12 21 f 12.599  3.1879 43.440    27.928  66.547    32.987  -15.0378  52.477  15.093  4.3470 10.105  4.6643 4.988481       6.375891 
1 1 1 -14 12 22 o 17.707  4.1244 114.114   40.451  94.735    54.236  138.408   60.725  16.154  5.6791 19.261  5.9826 -3.107450      8.248840 
1 1 1 -14 12 23 o 16.610  3.1353 91.827    25.309  95.015    36.042  88.726    35.549  16.933  4.4174 16.287  4.4506 0.6455135      6.270662 
1 1 1 -14 13 1  o 30.133  2.1581 220.586   31.008  222.575   44.124  218.645   43.584  30.267  3.0573 30.000  3.0466 0.2664242      4.316107 
1 1 1 -14 13 2  o 14.186  3.0982 49.502    23.755  33.025    34.652  64.110    32.629  12.512  4.5236 15.860  4.2348 -3.348382      6.196434 
1 1 1 -14 13 3  o 12.969  3.1258 38.359    23.057  42.107    34.615  35.369    30.913  13.451  4.5442 12.487  4.2933 0.9645662      6.251557 
1 1 1 -14 13 4  o 10.777  2.9728 13.732    22.906  33.289    33.653  -3.1515   31.268  12.486  4.4646 9.0688  3.9265 3.417193       5.945550 
1 1 1 -14 13 5  o 36.418  1.9172 320.844   33.186  300.513   47.818  339.733   46.092  35.281  2.8423 37.555  2.5738 -2.273632      3.834449 
1 1 1 -14 13 6  o 37.827  1.9063 348.230   34.006  295.161   48.767  398.460   47.445  34.958  2.9255 40.696  2.4449 -5.738091      3.812595 
1 1 1 -14 13 7  o 65.453  1.6807 1029.81   52.430  1040.53   75.535  1019.85   72.833  65.774  2.4083 65.132  2.3450 0.6419449      3.361432 
1 1 1 -14 13 8  o 39.883  1.9301 383.456   36.601  423.535   52.500  345.555   51.054  41.927  2.6259 37.839  2.8295 4.087643       3.860236 
1 1 1 -14 13 9  o 30.429  2.1066 223.729   30.548  234.962   43.664  212.959   42.754  31.182  2.9365 29.675  3.0214 1.507500       4.213288 
1 1 1 -14 13 10 o 15.359  3.0036 58.535    24.768  90.325    34.441  24.485    35.644  18.891  3.9504 11.827  4.5255 7.063620       6.007181 
1 1 1 -14 13 11 o 12.008  2.9750 28.419    22.860  50.194    31.005  2.4831    33.837  14.192  4.2491 9.8238  4.1649 4.367801       5.949915 
1 1 1 -14 13 12 o 23.988  2.2905 139.958   26.153  129.490   36.735  150.717   37.243  23.063  3.3402 24.912  3.1350 -1.849218      4.581002 
1 1 1 -14 13 13 o 20.897  2.7239 109.640   26.414  115.349   36.029  103.007   38.838  21.721  3.4785 20.073  4.1927 1.648155       5.447804 
1 1 1 -14 13 14 o 15.092  3.2219 57.305    25.279  48.054    35.006  67.386    36.542  14.011  4.5650 16.174  4.5480 -2.163292      6.443869 
1 1 1 -14 13 15 o 19.294  3.8961 99.210    37.611  96.309    55.006  101.758   51.542  19.036  5.6505 19.552  5.3657 -0.5159607     7.792289 
1 1 1 -14 13 16 o 22.733  2.6608 132.662   27.698  149.354   37.813  113.335   40.688  24.606  3.2227 20.861  4.2349 3.744827       5.321649 
1 1 1 -14 13 17 o 10.427  2.8840 5.9147    23.509  -26.9849  32.405  42.469    34.157  7.6984  3.5915 13.155  4.5135 -5.456910      5.768075 
1 1 1 -14 13 18 o 17.587  3.2315 84.069    27.301  77.841    37.126  91.402    40.285  16.902  4.5191 18.273  4.6204 -1.371582      6.463013 
1 1 1 -14 13 19 o 14.156  3.4663 54.521    29.071  37.032    47.154  65.245    36.923  13.021  5.1417 15.291  4.6502 -2.269735      6.932646 
1 1 1 -14 13 20 o 11.345  3.1199 29.187    24.267  32.639    32.713  24.963    36.186  11.570  4.3571 11.119  4.4665 0.4512167      6.239702 
1 1 1 -14 13 21 o 17.020  3.1786 89.338    27.065  112.355   37.511  64.344    39.089  19.649  4.1344 14.390  4.8291 5.259277       6.357108 
1 1 1 -14 13 22 o 9.8655  3.0251 15.550    26.671  -9.0770   47.252  27.064    32.311  9.3427  4.3514 10.388  4.2037 -1.045484      6.050233 
1 1 1 -14 14 1  o 27.261  2.3053 182.071   29.898  188.716   41.417  174.840   43.204  27.810  3.1232 26.713  3.3917 1.096706       4.610638 
1 1 1 -14 14 2  o 8.9219  2.7249 -6.2987   22.097  11.309    30.435  -25.9264  32.133  10.032  4.0728 7.8115  3.6212 2.220861       5.449817 
1 1 1 -14 14 3  o 11.297  3.0068 22.496    22.466  34.474    32.070  10.953    31.481  12.443  4.3674 10.151  4.1340 2.292312       6.013683 
1 1 1 -14 14 4  o 16.222  3.0230 68.267    24.154  50.289    35.998  82.989    32.575  14.368  4.6249 18.075  3.8943 -3.706683      6.046035 
1 1 1 -14 14 5  o 30.878  2.0550 233.804   29.843  199.733   43.570  263.917   40.961  28.685  3.1853 33.072  2.5973 -4.387030      4.110003 
1 1 1 -14 14 6  o 11.223  3.0653 21.055    23.173  20.307    34.873  21.646    31.008  11.367  4.4420 11.078  4.2253 0.2897635      6.130574 
1 1 1 -14 14 7  o 33.530  2.0032 271.332   31.996  281.424   46.563  262.302   44.041  34.115  2.8623 32.945  2.8034 1.170036       4.006499 
1 1 1 -14 14 8  o 21.159  2.7486 111.669   26.856  140.281   38.913  85.644    37.112  24.015  3.3980 18.304  4.3212 5.710772       5.497243 
1 1 1 -14 14 9  o 33.889  1.9791 277.141   31.929  300.662   46.195  255.624   44.182  35.272  2.7465 32.507  2.8503 2.765751       3.958243 
1 1 1 -14 14 10 o 11.853  3.0494 25.635    23.491  5.9287    33.105  45.618    33.337  9.9682  4.1664 13.737  4.4537 -3.768625      6.098718 
1 1 1 -14 14 11 o 12.907  2.9780 31.051    24.015  -2.8606   32.836  70.050    35.213  9.2868  4.0223 16.528  4.3927 -7.241272      5.956069 
1 1 1 -14 14 12 o 14.394  3.0415 49.944    24.396  78.393    34.192  20.445    34.818  17.466  4.1641 11.321  4.4344 6.145315       6.083038 
1 1 1 -14 14 13 f 35.502  1.9319 306.049   32.632  279.833   45.655  333.430   46.659  33.926  2.8222 37.077  2.6390 -3.151749      3.863828 
1 1 1 -14 14 14 o 12.051  3.3543 23.368    27.397  28.782    45.555  20.300    34.292  12.915  5.0684 11.187  4.3951 1.728361       6.708622 
1 1 1 -14 14 15 o 15.868  3.4254 66.989    28.072  74.540    34.465  52.105    48.387  16.861  4.2793 14.876  5.3498 1.985736       6.850762 
1 1 1 -14 14 16 o 27.331  2.2772 186.181   29.535  196.593   40.654  174.544   42.979  28.208  3.0224 26.454  3.4071 1.753822       4.554440 
1 1 1 -14 14 17 o 12.234  3.1567 34.405    23.874  33.317    32.370  35.704    35.352  12.021  4.3681 12.446  4.5584 -0.4242277     6.313397 
1 1 1 -14 14 18 o 7.9934  2.5858 -17.4828  22.139  -26.6900  30.080  -6.5997   32.703  7.2580  3.4099 8.7289  3.8882 -1.470958      5.171583 
1 1 1 -14 14 19 o 18.872  3.6882 100.547   35.164  65.118    45.485  153.180   55.439  15.026  5.2054 22.718  5.2264 -7.692006      7.376359 
1 1 1 -14 14 20 o 9.8973  2.9356 12.088    24.189  27.716    33.212  -5.5682   35.302  10.978  4.3213 8.8171  3.9745 2.160448       5.871149 
1 1 1 -14 14 21 o 9.5191  2.8601 12.978    23.153  24.454    31.677  -0.1841   33.925  10.295  4.1635 8.7433  3.9225 1.551670       5.720251 
1 1 1 -14 14 22 o 16.998  4.0420 120.985   38.770  121.508   49.582  120.162   62.195  17.762  5.3858 16.235  6.0285 1.527044       8.083968 
1 1 1 -14 15 1  o 10.486  3.0221 12.556    23.877  8.0823    33.888  16.966    33.648  10.144  4.2255 10.828  4.3218 -0.6839190     6.044264 
1 1 1 -14 15 2  o 15.730  3.1878 63.676    25.185  58.922    35.425  68.535    35.812  15.189  4.5406 16.272  4.4756 -1.082888      6.375548 
1 1 1 -14 15 3  o 16.964  2.9888 75.562    24.886  48.425    36.289  99.654    34.192  14.112  4.6504 19.817  3.7557 -5.705783      5.977565 
1 1 1 -14 15 4  o 23.793  2.5212 139.037   27.704  168.409   41.263  114.929   37.383  26.264  3.2947 21.321  3.8171 4.942684       5.042312 
1 1 1 -14 15 5  o 38.924  1.8717 366.214   34.688  372.878   50.644  360.325   47.608  39.245  2.7062 38.604  2.5862 0.6408081      3.743309 
1 1 1 -14 15 6  o 32.409  2.0791 252.255   31.962  283.079   48.245  228.145   42.669  34.151  2.9626 30.667  2.9178 3.484098       4.158175 
1 1 1 -14 15 7  o 28.460  2.2880 200.329   30.487  161.952   43.985  235.812   42.295  25.728  3.5853 31.193  2.8435 -5.465296      4.575966 
1 1 1 -14 15 8  o 33.576  2.0515 273.264   32.802  276.920   47.775  270.004   45.116  33.775  2.9664 33.376  2.8347 0.3986320      4.103045 
1 1 1 -14 15 9  f 43.185  1.8561 450.882   38.210  466.216   54.807  436.381   53.298  43.901  2.6181 42.470  2.6318 1.431103       3.712233 
1 1 1 -14 15 10 o 30.858  2.1273 231.921   31.252  237.854   43.349  225.500   45.095  31.290  2.9053 30.426  3.1082 0.8642483      4.254606 
1 1 1 -14 15 11 o 12.392  3.1877 31.980    24.403  25.536    33.127  39.625    36.084  11.591  4.3800 13.193  4.6326 -1.602673      6.375417 
1 1 1 -14 15 12 o 12.507  3.1318 34.430    23.417  27.444    31.839  42.661    34.562  11.633  4.3146 13.382  4.5406 -1.749925      6.263603 
1 1 1 -14 15 13 o 13.231  3.1141 42.142    23.165  34.116    32.325  50.615    33.214  12.312  4.3785 14.151  4.4293 -1.838076      6.228180 
1 1 1 -14 15 14 o 11.794  3.5121 10.969    33.660  9.3467    48.062  12.531    47.154  11.741  4.9699 11.848  4.9638 -0.1068420     7.024201 
1 1 1 -14 15 15 o 8.5388  2.5992 -17.1000  21.747  20.791    30.808  -54.7295  30.701  10.763  4.1835 6.3148  3.0856 4.447941       5.198303 
1 1 1 -14 15 16 o 12.927  3.1057 41.010    23.400  27.776    33.182  54.102    33.004  11.549  4.3790 14.305  4.4051 -2.755984      6.211311 
1 1 1 -14 15 17 o 13.163  2.9756 40.412    24.407  76.337    34.031  2.3625    35.023  16.716  4.2576 9.6098  4.1582 7.106384       5.951265 
1 1 1 -14 15 18 f 9.1729  2.7924 1.2084    22.580  -12.7226  31.251  16.426    32.662  8.0913  3.6838 10.254  4.1975 -2.163093      5.584713 
1 1 1 -14 15 19 o 18.897  3.7340 111.649   35.264  129.079   50.404  94.938    49.353  20.480  5.1628 17.314  5.3959 3.165186       7.467948 
1 1 1 -14 15 20 o 16.899  3.1043 87.387    25.594  103.827   36.189  70.936    36.201  18.735  4.1593 15.064  4.6094 3.670781       6.208528 
1 1 1 -14 15 21 o 16.814  3.0757 88.462    25.048  67.667    33.036  116.581   38.415  14.386  4.4034 19.242  4.2954 -4.855801      6.151482 
1 1 1 -14 16 1  o 9.2052  2.8284 -2.2914   23.176  -7.4413   33.605  2.3800    32.005  8.9848  3.9749 9.4255  4.0249 -0.4406834     5.656821 
1 1 1 -14 16 2  o 7.6390  2.4894 -20.6287  20.926  -22.6134  31.255  -19.0164  28.171  7.7901  3.5972 7.4878  3.4422 0.3022423      4.978763 
1 1 1 -14 16 3  o 16.647  3.0260 70.943    24.830  97.427    36.258  47.555    34.073  19.439  4.0432 13.854  4.5033 5.585434       6.052013 
1 1 1 -14 16 4  o 22.931  2.5802 132.482   27.323  118.977   39.704  144.631   37.659  21.574  4.0070 24.288  3.2516 -2.714556      5.160320 
1 1 1 -14 16 5  o 31.131  3.0695 236.619   45.566  236.619   45.566  0.0000    0.0000  31.131  3.0695 ?       ?      ?              ?        
1 1 1 -14 16 6  o 32.596  2.0927 256.882   32.387  280.422   48.647  238.141   43.405  33.916  3.0079 31.277  2.9103 2.639343       4.185393 
1 1 1 -14 16 7  o 63.257  1.7183 971.205   51.638  891.303   73.860  1047.60   72.223  60.656  2.5536 65.858  2.2998 -5.202148      3.436536 
1 1 1 -14 16 8  o 24.389  2.4972 147.673   28.723  131.725   42.223  161.410   39.188  23.085  3.8357 25.693  3.1986 -2.608095      4.994315 
1 1 1 -14 16 9  o 28.520  2.3185 199.709   31.287  231.066   44.769  169.775   43.741  30.764  3.0518 26.275  3.4911 4.488821       4.636924 
1 1 1 -14 16 10 o 11.357  3.1181 22.174    24.173  20.420    33.751  24.021    34.638  11.154  4.3668 11.561  4.4520 -0.4076252     6.236116 
1 1 1 -14 16 11 o 16.440  3.0972 69.660    24.830  57.927    33.815  83.388    36.576  15.001  4.4247 17.879  4.3351 -2.877330      6.194388 
1 1 1 -14 16 12 o 12.560  3.0984 36.273    23.077  45.291    32.550  27.158    32.724  13.499  4.4021 11.621  4.3615 1.877132       6.196865 
1 1 1 -14 16 13 o 9.0193  2.7799 -3.1310   22.422  -6.6368   30.553  0.9607    33.007  8.5908  3.7958 9.4478  4.0623 -0.8570518     5.559726 
1 1 1 -14 16 14 o 16.344  3.8502 68.869    35.390  52.888    47.759  88.330    52.705  14.740  5.3134 17.947  5.5734 -3.207144      7.700329 
1 1 1 -14 16 15 o 15.273  3.1837 62.448    24.805  56.345    34.318  69.123    35.894  14.559  4.4934 15.988  4.5116 -1.429578      6.367478 
1 1 1 -14 16 16 o 29.454  2.1543 217.405   30.174  196.297   41.525  241.016   43.919  27.906  3.1205 31.001  2.9710 -3.094261      4.308649 
1 1 1 -14 16 17 o 27.208  2.2741 190.374   29.345  208.281   41.082  171.719   41.932  28.638  3.0084 25.779  3.4111 2.859159       4.548196 
1 1 1 -14 16 18 o 8.7255  2.6976 1.2932    21.338  -2.1474   30.248  4.7011    30.104  8.4995  3.7651 8.9515  3.8642 -0.4520807     5.395186 
1 1 1 -14 16 19 o 9.9439  3.0308 7.4980    26.822  29.918    39.203  -12.2343  36.778  11.349  4.6166 8.5391  3.9282 2.809468       6.061666 
1 1 1 -14 16 20 o 7.6480  2.4488 -8.5165   20.037  8.6931    27.220  -28.8739  29.605  8.5649  3.6859 6.7312  3.2249 1.833667       4.897530 
1 1 1 -14 17 1  o 8.3809  2.6784 -14.6282  23.047  -5.2780   32.174  -24.4824  33.030  8.8619  3.9064 7.8998  3.6654 0.9621043      5.356806 
1 1 1 -14 17 2  o 19.782  2.7493 101.704   25.004  108.427   35.452  95.049    35.272  20.494  3.7664 19.071  4.0061 1.423611       5.498621 
1 1 1 -14 17 3  o 16.359  2.9269 70.313    23.487  48.004    33.204  92.654    33.228  13.784  4.4423 18.934  3.8123 -5.149127      5.853833 
1 1 1 -14 17 4  o 12.019  3.0847 31.319    22.949  37.605    32.507  25.073    32.402  12.652  4.3996 11.386  4.3248 1.265869       6.169300 
1 1 1 -14 17 5  o 12.189  3.1183 31.041    23.396  43.553    35.321  21.260    31.229  13.449  4.5900 10.929  4.2220 2.520219       6.236506 
1 1 1 -14 17 6  o 11.766  3.0049 27.013    23.550  -1.2868   36.048  48.086    31.106  9.7435  4.2173 13.788  4.2816 -4.044958      6.009799 
1 1 1 -14 17 7  o 38.986  1.8845 371.787   34.868  338.225   50.023  403.502   48.627  37.219  2.8186 40.754  2.5023 -3.534805      3.769029 
1 1 1 -14 17 8  o 11.583  3.0959 26.094    23.416  29.180    33.746  23.228    32.517  11.920  4.4378 11.247  4.3180 0.6727200      6.191830 
1 1 1 -14 17 9  o 12.259  3.1659 32.509    24.088  30.399    33.678  34.718    34.467  12.019  4.4414 12.500  4.5127 -0.4815226     6.331708 
1 1 1 -14 17 10 f 16.932  3.0354 75.019    24.789  60.051    34.589  90.825    35.544  15.193  4.4733 18.671  4.1042 -3.477418      6.070810 
1 1 1 -14 17 11 o 12.685  3.1308 37.846    23.278  41.684    33.876  34.412    32.041  13.119  4.4951 12.252  4.3590 0.8673868      6.261527 
1 1 1 -14 17 12 f 16.952  3.0681 77.179    25.040  86.808    33.756  65.397    37.340  18.196  3.9994 15.708  4.6539 2.488044       6.136287 
1 1 1 -14 17 13 f 9.4278  2.9690 -7.8801   25.934  -5.9568   43.224  -8.9618   32.416  10.200  4.5104 8.6557  3.8622 1.544315       5.938053 
1 1 1 -14 17 14 o 25.421  3.5476 176.110   42.138  149.026   58.371  205.586   60.893  22.946  5.4209 27.897  4.5776 -4.951054      7.095127 
1 1 1 -14 17 15 o 9.7446  2.7979 6.3619    22.473  31.964    30.468  -24.1845  33.280  11.635  4.2363 7.8544  3.6560 3.780484       5.595789 
1 1 1 -14 17 16 o 21.862  2.6698 126.426   27.160  112.900   37.050  142.139   39.931  20.377  3.9555 23.347  3.5867 -2.969467      5.339557 
1 1 1 -14 17 17 o 25.138  2.8083 173.122   32.010  172.874   50.770  173.285   41.239  24.588  4.4958 25.688  3.3666 -1.099947      5.616582 
1 1 1 -14 17 18 o 14.614  3.3592 62.053    26.235  85.327    43.289  48.543    32.982  16.342  5.0471 12.886  4.4344 3.455868       6.718418 
1 1 1 -14 17 19 o 11.493  3.3964 30.558    31.596  52.472    46.560  11.851    43.018  12.858  5.0990 10.128  4.4881 2.730087       6.792882 
1 1 1 -14 18 1  o 8.6138  2.7143 -8.9241   22.690  -17.8568  31.215  1.0839    33.040  7.9108  3.6317 9.3168  4.0350 -1.405947      5.428692 
1 1 1 -14 18 2  o 9.3672  2.7689 -4.4066   23.277  27.818    31.925  -40.9820  34.012  11.445  4.3054 7.2898  3.4828 4.154945       5.537721 
1 1 1 -14 18 3  o 15.111  3.1548 60.040    24.958  42.476    35.115  77.969    35.478  13.157  4.5728 17.066  4.3474 -3.909458      6.309566 
1 1 1 -14 18 4  o 13.907  3.1351 49.547    23.553  56.787    33.655  42.597    32.974  14.706  4.4324 13.109  4.4351 1.596195       6.270285 
1 1 1 -14 18 5  o 9.8754  2.7860 1.2066    22.285  36.659    32.506  -30.2334  30.611  12.478  4.3957 7.2726  3.4240 5.205529       5.571912 
1 1 1 -14 18 6  o 14.988  3.2043 59.141    25.023  50.039    37.581  66.391    33.539  14.117  4.7350 15.859  4.3185 -1.741815      6.408570 
1 1 1 -14 18 7  o 8.6488  2.6573 -11.1552  21.090  15.614    32.605  -30.4126  27.654  10.512  4.2337 6.7852  3.2126 3.727261       5.314598 
1 1 1 -14 18 8  o 19.468  2.7976 97.967    25.502  120.171   36.390  76.538    35.749  21.948  3.4770 16.988  4.3838 4.960007       5.595283 
1 1 1 -14 18 9  o 10.053  2.8642 7.1300    22.850  -18.5725  32.668  31.748    31.972  8.1724  3.7383 11.933  4.3404 -3.760948      5.728373 
1 1 1 -14 18 10 o 9.6716  2.8659 6.1347    22.447  15.439    32.256  -2.6035   31.259  10.421  4.2060 8.9222  3.8938 1.498673       5.731704 
1 1 1 -14 18 11 o 9.5340  2.7563 5.2128    21.669  -23.0188  32.921  26.793    28.783  7.9465  3.6772 11.122  4.1068 -3.175069      5.512518 
1 1 1 -14 18 12 o 9.8409  3.0727 -2.9661   26.587  -3.4908   47.053  -2.7200   32.224  10.692  4.7180 8.9900  3.9377 1.701754       6.145315 
1 1 1 -14 18 13 o 17.705  4.3901 85.745    36.882  0.0000    0.0000  85.745    36.882  ?       ?      17.705  4.3901 ?              ?        
1 1 1 -14 18 14 o 14.224  3.2176 26.737    27.151  -10.5989  32.317  116.318   50.059  8.4133  3.7967 20.035  5.1959 -11.62138      6.435235 
1 1 1 -14 18 15 o 8.6798  2.7045 -3.2901   22.163  7.4566    30.162  -15.9019  32.675  9.2615  3.9297 8.0982  3.7170 1.163267       5.409090 
1 1 1 -14 18 16 o 10.360  2.7542 10.017    22.300  52.993    31.962  -30.7463  31.129  13.627  4.3549 7.0937  3.3731 6.532897       5.508444 
1 1 1 -14 18 17 f 10.598  2.9684 25.646    22.354  21.363    32.748  29.383    30.589  10.313  4.2101 10.883  4.1856 -0.5699005     5.936709 
1 1 1 -14 18 18 o 8.3806  2.6332 0.8683    21.202  7.2768    29.721  -5.7721   30.254  8.7693  3.8124 7.9919  3.6332 0.7773347      5.266347 
1 1 1 -14 18 19 o 11.142  3.3774 34.082    32.146  38.513    45.050  29.486    45.882  11.402  4.8182 10.883  4.7341 0.5189018      6.754750 
1 1 1 -14 19 1  o 11.304  3.0618 23.536    24.619  0.0055    34.934  46.751    34.700  9.3583  4.0994 13.250  4.5490 -3.892183      6.123634 
1 1 1 -14 19 2  o 14.419  3.2653 56.430    25.532  48.833    35.815  64.279    36.406  13.595  4.6221 15.244  4.6134 -1.649896      6.530534 
1 1 1 -14 19 3  o 11.131  3.0728 24.044    23.583  23.432    33.504  24.645    33.202  11.089  4.3482 11.172  4.3430 -0.8341789E-01 6.145555 
1 1 1 -14 19 4  o 8.7015  2.6421 -7.4311   21.548  -37.1987  31.398  19.071    29.626  7.0310  3.3556 10.372  4.0819 -3.340881      5.284108 
1 1 1 -14 19 5  o 8.3973  2.7818 -32.5482  24.407  -7.5364   46.070  -42.3069  28.777  10.374  4.6185 6.4202  3.1021 3.954195       5.563546 
1 1 1 -14 19 6  o 10.593  3.0685 10.734    26.765  -43.2993  49.488  33.073    31.820  9.2238  4.3459 11.962  4.3332 -2.737920      6.137092 
1 1 1 -14 19 7  o 20.900  2.6820 114.932   25.717  91.464    37.227  136.357   35.570  18.453  4.3088 23.348  3.1948 -4.895067      5.364038 
1 1 1 -14 19 8  o 9.8792  2.8804 9.0410    22.209  22.066    32.893  -1.8725   30.108  10.992  4.3089 8.7661  3.8237 2.226256       5.760828 
1 1 1 -14 19 9  o 8.0042  2.5295 -19.0461  21.217  -47.3805  29.995  9.3240    30.014  6.4238  3.1187 9.5845  3.9832 -3.160676      5.058921 
1 1 1 -14 19 10 o 12.519  2.6928 31.851    22.305  -17.1576  32.341  76.310    30.803  8.1191  3.7160 16.918  3.8983 -8.799257      5.385673 
1 1 1 -14 19 11 o 8.3770  2.6011 -14.0564  21.574  -42.0858  30.125  15.452    30.910  6.6168  3.1913 10.137  4.1083 -3.520459      5.202120 
1 1 1 -14 19 12 o 8.3279  2.5938 -12.7786  21.735  -43.1790  31.734  14.082    29.830  6.7994  3.2784 9.8564  4.0203 -3.056998      5.187520 
1 1 1 -14 19 13 o 13.957  3.6025 45.607    34.007  83.111    47.949  7.6493    48.238  16.788  5.3307 11.127  4.8471 5.660844       7.204941 
1 1 1 -14 19 14 o 11.553  3.0913 31.192    23.492  23.282    32.376  39.988    34.140  10.723  4.2522 12.383  4.4881 -1.659901      6.182538 
1 1 1 -14 19 15 o 20.790  2.8033 121.364   26.917  90.247    37.802  153.365   38.335  17.488  4.5053 24.091  3.3370 -6.603521      5.606575 
1 1 1 -14 19 16 o 12.305  3.1304 43.434    23.550  48.161    32.368  38.117    34.329  12.794  4.3934 11.815  4.4603 0.9785900      6.260716 
1 1 1 -14 19 17 o 13.583  3.1121 58.250    23.372  48.078    33.733  67.640    32.411  12.483  4.4692 14.683  4.3322 -2.199598      6.224301 
1 1 1 -14 19 18 o 14.259  3.0619 64.869    23.648  41.316    31.544  95.092    35.732  11.468  4.2864 17.050  4.3736 -5.581902      6.123842 
1 1 1 -14 20 1  o 10.294  3.1099 10.340    27.882  -18.2082  46.697  26.155    34.757  9.5160  4.3951 11.072  4.4009 -1.556164      6.219729 
1 1 1 -14 20 2  o 8.0633  2.5511 -23.9549  22.765  -68.9627  33.305  15.509    31.187  6.1451  3.0430 9.9816  4.0955 -3.836500      5.102246 
1 1 1 -14 20 3  o 9.4998  2.8537 3.1710    23.583  -17.3692  33.813  22.626    32.907  8.1957  3.7689 10.804  4.2860 -2.608099      5.707381 
1 1 1 -14 20 4  o 11.555  3.0243 28.574    23.235  9.3790    32.912  47.646    32.807  9.7846  4.1257 13.326  4.4231 -3.541098      6.048542 
1 1 1 -14 20 5  o 13.495  3.0893 45.374    24.671  17.347    34.501  74.705    35.294  10.590  4.3221 16.399  4.4153 -5.808492      6.178619 
1 1 1 -14 20 6  o 24.972  2.3450 158.928   27.924  157.948   39.415  159.916   39.565  24.893  3.3205 25.051  3.3121 -0.1586895     4.689987 
1 1 1 -14 20 7  o 12.446  3.0722 39.197    22.414  39.516    32.352  38.902    31.081  12.505  4.3868 12.387  4.3023 0.1185703      6.144399 
1 1 1 -14 20 8  o 22.814  2.4615 133.680   26.720  131.508   38.843  135.631   36.815  22.578  3.6078 23.050  3.3494 -0.4722157     4.922901 
1 1 1 -14 20 9  o 14.607  3.1456 58.875    23.961  53.621    34.756  63.633    33.077  14.037  4.5472 15.177  4.3477 -1.139921      6.291177 
1 1 1 -14 20 10 f 9.4318  2.7791 8.0729    21.323  -5.7833   30.762  20.887    29.582  8.4671  3.7713 10.397  4.0829 -1.929389      5.558145 
1 1 1 -14 20 11 o 9.5152  2.8494 6.4216    22.700  18.969    32.751  -5.1791   31.491  10.464  4.2330 8.5665  3.8157 1.897518       5.698892 
1 1 1 -14 20 12 o 9.0006  2.7046 -1.2457   22.042  -29.4104  31.875  24.562    30.512  7.3013  3.4547 10.700  4.1622 -3.398553      5.409132 
1 1 1 -14 20 13 o 10.427  3.2676 -0.0262   32.865  -20.5355  45.986  21.384    46.985  9.3173  4.3237 11.537  4.9005 -2.219953      6.535223 
1 1 1 -14 20 14 o 12.911  2.8732 40.509    23.608  -0.5742   32.776  84.811    34.035  8.7939  3.9062 17.027  4.2145 -8.233154      5.746330 
1 1 1 -14 20 15 o 9.6600  2.8816 14.370    22.936  6.1304    32.923  22.141    31.972  9.1087  3.9851 10.211  4.1633 -1.102612      5.763149 
1 1 1 -14 20 16 o 9.1745  2.8107 10.800    22.701  8.1076    33.085  13.194    31.206  9.0800  3.9832 9.2691  3.9667 -0.1891432     5.621390 
1 1 1 -14 20 17 o 10.315  2.9990 28.146    24.063  35.731    31.501  17.520    37.287  10.891  4.2311 9.7385  4.2514 1.152252       5.998051 
1 1 1 -14 21 1  o 13.583  3.2662 56.201    25.531  63.275    34.922  48.077    37.421  14.372  4.5478 12.794  4.6893 1.577450       6.532386 
1 1 1 -14 21 2  o 9.9021  2.9248 13.819    23.445  1.8190    32.925  26.161    33.392  8.9747  3.9542 10.829  4.3107 -1.854704      5.849597 
1 1 1 -14 21 3  o 8.6762  2.7475 -4.7803   23.491  0.3967    33.043  -10.0702  33.401  8.9638  3.9547 8.3885  3.8150 0.5752726      5.494911 
1 1 1 -14 21 4  o 9.1180  2.8001 3.3257    22.782  10.082    31.253  -4.3348   33.280  9.4886  4.0116 8.7474  3.9075 0.7411070      5.600130 
1 1 1 -14 21 5  o 15.538  3.1773 69.624    25.537  51.405    36.234  87.605    35.997  13.552  4.6487 17.524  4.3323 -3.972029      6.354524 
1 1 1 -14 21 6  o 15.040  3.5539 61.501    28.677  84.719    49.661  49.886    35.126  16.662  5.4376 13.418  4.5774 3.244678       7.107744 
1 1 1 -14 21 7  o 8.8732  2.8670 -14.6805  24.629  3.2893    44.849  -22.4394  29.470  10.466  4.6130 7.2802  3.4058 3.185980       5.734051 
1 1 1 -14 21 8  o 12.836  3.3499 43.780    27.048  24.254    49.669  52.011    32.248  12.045  5.0729 13.627  4.3764 -1.582304      6.699780 
1 1 1 -14 21 9  o 10.699  2.9619 22.241    22.780  6.1498    32.596  37.602    31.847  9.3728  4.0336 12.025  4.3383 -2.652586      5.923749 
1 1 1 -14 21 10 o 9.0948  2.7805 3.2516    22.269  -6.2645   30.507  14.105    32.580  8.2727  3.7150 9.9170  4.1381 -1.644347      5.560992 
1 1 1 -14 21 11 o 10.114  2.8789 14.678    22.908  -9.6242   32.908  37.528    31.909  8.3390  3.7903 11.889  4.3344 -3.550432      5.757840 
1 1 1 -14 21 12 o 8.3802  2.8236 -35.2316  30.399  -31.2523  47.919  -37.9114  39.324  8.9628  4.2393 7.7976  3.7307 1.165213       5.647110 
1 1 1 -14 21 13 o 9.1533  4.2365 -13.3983  43.729  -13.3983  43.729  0.0000    0.0000  9.1533  4.2365 ?       ?      ?              ?        
1 1 1 -14 21 14 o 8.8631  2.7250 5.4827    22.140  18.943    29.942  -10.7543  32.886  9.6934  3.9992 8.0328  3.7024 1.660583       5.449942 
1 1 1 -14 21 15 o 15.841  3.1959 82.427    25.313  88.450    36.926  77.088    34.768  16.365  4.5612 15.317  4.4777 1.047551       6.391778 
1 1 1 -14 22 1  o 8.2151  2.6182 -12.6383  23.556  19.820    32.484  -48.6398  34.211  9.8231  4.1180 6.6071  3.2345 3.215981       5.236363 
1 1 1 -14 22 2  o 8.5835  2.7528 -3.8718   24.418  0.4187    33.295  -8.8653   35.919  8.7009  3.8959 8.4662  3.8900 0.2346516      5.505506 
1 1 1 -14 22 3  o 10.123  3.0207 15.831    26.329  32.788    32.433  -16.9351  45.086  11.159  4.3049 9.0876  4.2385 2.071110       6.041314 
1 1 1 -14 22 4  o 11.384  3.1645 6.3930    26.490  -27.0857  31.971  79.709    47.311  7.2543  3.4404 15.513  5.3122 -8.258413      6.328991 
1 1 1 -14 22 5  f 9.3912  2.9823 -0.3912   26.485  -1.3967   32.567  1.5727    45.512  8.6859  3.8737 10.096  4.5355 -1.410592      5.964575 
1 1 1 -14 22 6  o 18.770  3.3774 101.657   29.937  76.508    37.676  144.732   49.308  15.807  4.6727 21.733  4.8777 -5.925669      6.754718 
1 1 1 -14 22 7  o 19.245  2.8684 105.672   26.477  155.951   38.902  62.283    36.138  24.135  3.3802 14.355  4.6353 9.780474       5.736813 
1 1 1 -14 22 8  o 14.544  3.1483 62.783    24.751  83.055    35.350  43.289    34.665  16.685  4.3854 12.402  4.5182 4.283093       6.296500 
1 1 1 -14 22 9  o 7.1712  2.3867 -22.6841  21.040  -27.5868  30.573  -18.2734  28.999  7.0618  3.3535 7.2807  3.3969 -0.2189369     4.773378 
1 1 1 -14 22 10 o 10.063  2.8614 15.829    23.120  -13.3840  34.083  40.730    31.467  8.1500  3.7609 11.975  4.3134 -3.825116      5.722777 
1 1 1 -14 22 11 o 12.216  3.1002 43.284    23.215  53.646    33.439  33.644    32.253  13.227  4.4664 11.205  4.3008 2.022175       6.200396 
1 1 1 -14 22 12 o 9.3911  3.0607 -6.3604   31.792  -4.8172   44.453  -7.9761   45.484  9.4186  4.3276 9.3637  4.3293 0.5484200E-01  6.121328 
1 1 1 -14 22 13 o 8.4308  2.7611 -11.7764  24.202  -22.5401  29.319  11.242    42.875  6.9339  3.2902 9.9278  4.4349 -2.993864      5.522119 
1 1 1 -14 22 14 o 8.6785  2.6890 5.0377    21.975  -12.9163  30.535  24.325    31.649  7.4437  3.4773 9.9134  4.1026 -2.469697      5.377983 
1 1 1 -14 23 2  o 9.9970  2.9564 15.692    27.816  49.002    34.538  -45.7955  46.925  12.113  4.4935 7.8812  3.8430 4.231552       5.912700 
1 1 1 -14 23 3  o 11.727  3.1912 42.805    25.135  38.438    34.441  47.782    36.766  11.310  4.4158 12.144  4.6082 -0.8338337     6.382380 
1 1 1 -14 23 4  o 14.116  3.2344 65.822    25.934  85.024    36.273  45.740    37.095  16.139  4.5287 12.092  4.6192 4.046661       6.468834 
1 1 1 -14 23 5  o 10.453  3.0313 25.165    24.318  35.394    35.260  15.885    33.583  11.255  4.4455 9.6517  4.1223 1.603312       6.062667 
1 1 1 -14 23 6  o 12.105  3.0142 40.011    24.669  4.8848    35.582  72.524    34.233  9.1342  4.0631 15.076  4.4534 -5.941709      6.028376 
1 1 1 -14 23 7  o 13.793  3.2177 61.203    24.803  52.875    35.773  68.914    34.420  12.918  4.6048 14.669  4.4956 -1.750729      6.435386 
1 1 1 -14 23 8  o 9.8377  2.8694 19.945    22.170  9.3343    33.045  28.629    29.896  9.1841  4.0060 10.491  4.1091 -1.307099      5.738722 
1 1 1 -14 23 9  o 9.4591  2.8001 16.363    21.593  5.0952    32.564  25.206    28.847  8.8333  3.9101 10.085  4.0091 -1.251552      5.600110 
1 1 1 -14 23 10 o 13.652  3.1334 60.800    23.289  58.721    36.066  62.287    30.501  13.301  4.6336 14.003  4.2193 -0.7021856     6.266846 
1 1 1 -14 23 11 o 10.268  2.8934 27.938    21.677  18.129    32.214  36.054    29.303  9.5502  4.0571 10.987  4.1264 -1.436347      5.786839 
1 1 1 -13 0  1  o 26.723  4.1781 225.926   42.723  113.341   66.646  304.465   55.664  18.249  7.6384 35.198  3.3886 -0.000000      0.000000 
1 1 1 -13 0  2  o 14.586  4.6231 73.870    34.283  77.109    49.604  70.908    47.437  14.918  6.6109 14.254  6.4644 -0.000000      0.000000 
1 1 1 -13 0  3  o 39.276  2.7167 379.866   49.647  406.837   70.420  353.214   70.003  40.748  3.6940 37.803  3.9846 -0.000000      0.000000 
1 1 1 -13 0  4  f 25.260  4.0242 177.977   41.661  204.904   56.948  146.975   61.106  28.200  4.6034 22.321  6.6018 -0.000000      0.000000 
1 1 1 -13 0  5  o 9.1996  4.0339 14.299    34.822  16.437    44.928  11.082    55.106  8.9955  5.5006 9.4037  5.9019 -0.000000      0.000000 
1 1 1 -13 0  6  o 17.052  4.5949 91.997    38.009  57.570    51.052  134.816   56.935  12.790  6.5711 21.315  6.4244 -0.000000      0.000000 
1 1 1 -13 0  7  o 32.211  3.1669 262.841   45.749  272.097   63.277  252.703   66.222  32.942  4.2175 31.480  4.7255 -0.000000      0.000000 
1 1 1 -13 0  8  o 8.6579  3.4716 -11.8376  29.869  54.701    41.066  -86.5829  43.525  12.453  5.9841 4.8629  3.5212 -0.000000      0.000000 
1 1 1 -13 0  9  o 15.900  4.7367 85.285    36.425  97.623    53.199  74.397    49.977  17.198  6.7624 14.601  6.6345 -0.000000      0.000000 
1 1 1 -13 0  10 o 46.359  2.4301 522.373   52.951  486.576   74.309  559.301   75.473  44.693  3.5378 48.025  3.3325 -0.000000      0.000000 
1 1 1 -13 0  11 o 18.620  4.4567 107.423   35.316  108.238   52.726  106.760   47.560  18.499  6.5649 18.741  6.0292 -0.000000      0.000000 
1 1 1 -13 0  12 o 45.252  2.5046 495.554   53.092  548.487   78.918  451.789   71.759  47.487  3.5300 43.017  3.5541 -0.000000      0.000000 
1 1 1 -13 0  13 o 46.186  2.4913 519.518   53.988  519.459   79.231  519.568   73.762  46.147  3.6532 46.225  3.3882 -0.000000      0.000000 
1 1 1 -13 0  14 o 48.016  2.3898 559.924   54.000  565.078   78.863  555.375   74.095  48.201  3.4725 47.830  3.2842 -0.000000      0.000000 
1 1 1 -13 0  15 o 41.448  2.5420 421.687   49.269  408.598   71.127  433.760   68.312  40.771  3.7302 42.124  3.4542 -0.000000      0.000000 
1 1 1 -13 0  16 o 79.116  2.3660 1509.98   88.762  1411.73   125.119 1609.54   125.941 76.483  3.4466 81.749  3.2423 -0.000000      0.000000 
1 1 1 -13 0  17 o 44.506  2.5504 484.163   53.185  497.576   78.330  472.691   72.443  45.055  3.7034 43.956  3.5076 -0.000000      0.000000 
1 1 1 -13 0  18 o 36.388  2.7534 330.125   46.186  322.131   68.016  336.966   62.915  35.876  4.1162 36.901  3.6580 -0.000000      0.000000 
1 1 1 -13 0  19 o 5.7559  4.0354 -43.3563  41.929  0.0000    0.0000  -43.3563  41.929  5.7559  4.0354 5.7559  4.0354 -0.000000      0.000000 
1 1 1 -13 0  20 o 13.777  4.1126 55.658    33.668  9.8319    44.981  114.042   50.771  8.4426  5.3126 19.111  6.2794 -0.000000      0.000000 
1 1 1 -13 0  21 o 17.864  4.5843 104.493   36.138  119.025   52.705  91.599    49.645  19.415  6.4082 16.313  6.5574 -0.000000      0.000000 
1 1 1 -13 0  22 o 38.599  2.7431 375.516   49.286  375.112   68.514  375.948   70.952  38.616  3.8056 38.582  3.9516 -0.000000      0.000000 
1 1 1 -13 0  23 o 10.390  4.0655 39.331    29.364  33.279    39.272  47.005    44.220  9.6774  5.4920 11.102  5.9958 -0.000000      0.000000 
1 1 1 -13 0  24 o 8.9365  3.8228 18.853    30.656  -0.9858   40.632  45.069    46.709  7.1595  4.7063 10.713  6.0255 -0.000000      0.000000 
1 1 1 -13 0  25 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -13 0  26 o 23.592  3.9644 178.714   38.638  175.786   52.913  182.059   56.555  23.585  5.4015 23.598  5.8041 -0.000000      0.000000 
1 1 1 -13 1  1  f 54.751  1.6951 717.873   44.173  665.511   62.334  770.694   62.606  52.737  2.4787 56.765  2.3129 -4.027985      3.390227 
1 1 1 -13 1  2  o 21.807  2.5288 116.109   25.657  108.352   36.669  123.549   35.911  20.917  3.8170 22.697  3.3180 -1.780079      5.057518 
1 1 1 -13 1  3  o 20.213  4.0601 101.659   37.775  101.659   37.775  0.0000    0.0000  20.213  4.0601 ?       ?      ?              ?        
1 1 1 -13 1  4  o 34.715  1.9673 288.336   32.550  276.628   45.763  300.324   46.308  34.000  2.8227 35.430  2.7410 -1.429996      3.934526 
1 1 1 -13 1  5  o 27.624  2.2572 184.985   29.023  234.216   41.449  137.627   40.653  31.289  2.7781 23.958  3.5584 7.330427       4.514385 
1 1 1 -13 1  6  o 88.116  1.6852 1855.61   70.804  1820.19   99.613  1891.78   100.660 87.265  2.3938 88.967  2.3727 -1.701393      3.370492 
1 1 1 -13 1  7  o 89.805  1.6931 1927.77   72.504  1946.22   102.514 1909.31   102.557 90.236  2.3824 89.374  2.4064 0.8619003      3.386271 
1 1 1 -13 1  8  o 16.779  3.0498 69.692    25.158  92.938    36.051  47.623    35.126  19.317  4.0435 14.241  4.5669 5.075791       6.099648 
1 1 1 -13 1  9  o 47.409  1.7247 537.523   38.967  559.833   55.212  515.379   55.005  48.392  2.3926 46.426  2.4846 1.965893       3.449340 
1 1 1 -13 1  10 o 16.706  2.9803 70.509    23.971  55.938    35.222  83.082    32.717  15.154  4.5270 18.257  3.8777 -3.103290      5.960669 
1 1 1 -13 1  11 o 26.929  2.1610 173.664   27.730  164.727   38.716  183.077   39.735  26.216  3.0970 27.642  3.0146 -1.425449      4.321927 
1 1 1 -13 1  12 o 59.001  1.6486 832.651   46.361  867.411   65.970  798.735   65.165  60.220  2.2973 57.782  2.3651 2.438602       3.297175 
1 1 1 -13 1  13 o 25.963  2.1506 160.959   26.557  173.093   39.315  150.776   36.016  26.857  3.0698 25.069  3.0128 1.788141       4.301257 
1 1 1 -13 1  14 o 58.421  1.6417 816.569   45.716  788.371   63.676  846.565   65.674  57.381  2.3272 59.462  2.3162 -2.081299      3.283368 
1 1 1 -13 1  15 o 36.193  1.8337 314.186   31.636  315.747   45.414  312.714   44.094  36.278  2.6252 36.108  2.5609 0.1692238      3.667426 
1 1 1 -13 1  16 o 12.603  2.9926 31.620    23.044  6.3525    32.255  57.964    32.935  9.9606  4.1335 15.245  4.3285 -5.284394      5.985144 
1 1 1 -13 1  17 o 54.607  1.6815 715.816   43.783  719.150   61.687  712.432   62.152  54.738  2.3633 54.477  2.3926 0.2607841      3.362995 
1 1 1 -13 1  18 o 69.140  1.6702 1149.02   55.018  1206.78   77.942  1091.66   77.672  70.885  2.3059 67.395  2.4169 3.489716       3.340410 
1 1 1 -13 1  19 o 14.949  3.6097 44.038    32.821  12.716    43.927  83.623    49.383  11.778  4.8498 18.121  5.3477 -6.342975      7.219311 
1 1 1 -13 1  20 o 18.107  2.9199 84.455    24.840  66.071    35.183  102.728   35.075  16.062  4.4435 20.152  3.7891 -4.089706      5.839712 
1 1 1 -13 1  21 o 47.572  1.7505 548.955   39.697  538.494   56.426  559.208   55.859  47.111  2.5117 48.032  2.4388 -0.9213295     3.500953 
1 1 1 -13 1  22 o 34.155  1.9780 286.442   32.211  291.861   45.595  281.042   45.511  34.486  2.7727 33.823  2.8218 0.6624298      3.956018 
1 1 1 -13 1  23 o 15.920  2.9390 68.341    22.539  67.267    31.260  69.504    32.527  15.805  4.1095 16.036  4.2027 -0.2315006     5.877968 
1 1 1 -13 1  24 o 13.462  2.8622 46.473    22.331  79.936    31.946  14.498    31.228  16.997  4.0068 9.9257  4.0884 7.071631       5.724458 
1 1 1 -13 1  25 o 26.688  4.9197 218.356   60.301  218.356   60.301  0.0000    0.0000  26.688  4.9197 ?       ?      ?              ?        
1 1 1 -13 1  26 o 8.3911  2.5363 -6.0876   20.399  -40.8000  27.897  33.800    29.904  5.9868  2.9287 10.795  4.1417 -4.808533      5.072581 
1 1 1 -13 2  1  o 13.289  3.2373 37.591    25.238  50.349    36.343  25.708    35.075  14.576  4.6423 12.003  4.5134 2.572417       6.474652 
1 1 1 -13 2  2  o 45.427  2.4435 493.615   52.931  493.615   52.931  0.0000    0.0000  45.427  2.4435 ?       ?      ?              ?        
1 1 1 -13 2  3  o 12.820  4.5155 34.735    34.300  34.735    34.300  0.0000    0.0000  12.820  4.5155 ?       ?      ?              ?        
1 1 1 -13 2  4  o 72.167  1.6534 1245.01   56.893  1237.48   80.804  1252.42   80.117  71.949  2.3552 72.385  2.3211 -0.4356232     3.306741 
1 1 1 -13 2  5  f 16.245  3.2109 65.323    25.851  62.770    36.800  67.811    36.324  15.970  4.5891 16.521  4.4923 -0.5515490     6.421847 
1 1 1 -13 2  6  o 41.247  1.8447 406.799   36.276  417.614   51.619  396.246   50.989  41.789  2.5904 40.704  2.6270 1.084877       3.689330 
1 1 1 -13 2  7  o 38.030  1.8838 345.921   34.153  357.077   48.506  334.952   48.097  38.640  2.6325 37.421  2.6954 1.219044       3.767692 
1 1 1 -13 2  8  o 21.252  2.7286 111.501   26.592  107.973   36.404  115.537   38.936  20.894  3.7935 21.609  3.9231 -0.7151489     5.457218 
1 1 1 -13 2  9  o 63.965  1.6477 978.036   50.246  1008.41   71.373  948.195   70.748  64.952  2.3044 62.979  2.3558 1.972511       3.295442 
1 1 1 -13 2  10 o 12.430  3.0599 31.268    23.004  15.572    32.391  47.240    32.675  10.796  4.2620 14.064  4.3917 -3.267802      6.119800 
1 1 1 -13 2  11 o 32.993  1.8841 261.375   29.541  273.929   40.795  247.536   42.834  33.835  2.5284 32.151  2.7939 1.683872       3.768109 
1 1 1 -13 2  12 o 8.8925  2.6744 -2.7760   20.280  10.607    29.351  -15.0020  28.054  9.9553  4.0142 7.8297  3.5349 2.125663       5.348808 
1 1 1 -13 2  13 o 26.529  2.2028 169.044   27.803  183.651   39.598  154.839   39.048  27.667  3.0015 25.392  3.2249 2.275047       4.405550 
1 1 1 -13 2  14 o 46.696  1.7425 522.401   38.799  524.862   55.067  519.976   54.674  46.805  2.4673 46.587  2.4611 0.2177925      3.484923 
1 1 1 -13 2  15 o 19.984  2.6907 98.558    25.015  115.701   35.721  82.061    35.042  21.911  3.4189 18.057  4.1559 3.854134       5.381455 
1 1 1 -13 2  16 o 58.069  1.6639 808.644   46.073  800.721   64.905  816.690   65.411  57.782  2.3556 58.356  2.3506 -0.5740242     3.327832 
1 1 1 -13 2  17 o 24.171  2.3912 141.672   27.423  157.867   38.795  125.498   38.768  25.576  3.1810 22.767  3.5709 2.808084       4.782322 
1 1 1 -13 2  18 o 52.644  2.1133 665.668   50.007  679.085   86.960  659.039   61.124  52.932  3.4452 52.357  2.4483 0.5756035      4.226538 
1 1 1 -13 2  19 o 28.866  2.9150 204.330   40.053  204.046   55.035  204.649   58.403  28.869  3.9979 28.863  4.2433 0.5189896E-02  5.829970 
1 1 1 -13 2  20 o 53.779  1.7180 697.577   44.031  665.227   61.272  732.122   63.316  52.486  2.4481 55.072  2.4110 -2.586246      3.436046 
1 1 1 -13 2  21 o 43.416  1.8239 458.959   37.658  492.266   52.916  424.780   53.605  45.051  2.4632 41.781  2.6905 3.270302       3.647769 
1 1 1 -13 2  22 o 25.077  2.3171 156.664   27.499  179.365   39.122  134.495   38.661  26.947  3.0446 23.207  3.4936 3.740192       4.634137 
1 1 1 -13 2  23 o 15.510  3.3968 67.972    28.135  45.357    48.858  79.192    34.414  13.930  5.3060 17.090  4.2426 -3.159770      6.793624 
1 1 1 -13 2  24 o 10.782  3.1124 19.979    25.560  0.6400    43.408  30.243    31.623  10.214  4.5182 11.349  4.2817 -1.134716      6.224757 
1 1 1 -13 2  25 o 11.436  3.4183 25.372    32.379  37.206    45.701  13.444    45.880  12.165  4.9707 10.706  4.6937 1.459246       6.836566 
1 1 1 -13 2  26 o 13.233  3.0172 56.394    22.387  39.979    31.246  73.711    32.093  11.387  4.2641 15.080  4.2698 -3.692557      6.034366 
1 1 1 -13 3  1  o 41.312  1.8216 407.255   35.735  462.547   52.052  357.960   49.148  43.961  2.4830 38.662  2.6659 5.299374       3.643134 
1 1 1 -13 3  2  o 36.598  2.6455 320.600   46.169  320.600   46.169  0.0000    0.0000  36.598  2.6455 ?       ?      ?              ?        
1 1 1 -13 3  3  o 20.770  4.1094 107.324   39.258  107.324   39.258  0.0000    0.0000  20.770  4.1094 ?       ?      ?              ?        
1 1 1 -13 3  4  o 91.062  1.6941 1982.28   73.548  2036.94   104.705 1929.03   103.334 92.303  2.3789 89.821  2.4126 2.481766       3.388171 
1 1 1 -13 3  5  o 28.194  2.1917 190.649   29.417  201.834   41.413  179.258   41.793  29.034  2.9912 27.354  3.2041 1.680378       4.383304 
1 1 1 -13 3  6  o 52.463  1.7048 658.157   42.638  646.627   60.637  669.434   59.966  52.006  2.4451 52.919  2.3763 -0.9132347     3.409627 
1 1 1 -13 3  7  o 59.614  1.6621 849.488   47.249  850.208   66.997  848.777   66.647  59.639  2.3558 59.590  2.3454 0.4953766E-01  3.324289 
1 1 1 -13 3  8  o 34.430  1.9336 283.599   31.742  281.238   44.502  286.044   45.289  34.285  2.7220 34.575  2.7469 -0.2906342     3.867177 
1 1 1 -13 3  9  o 95.272  1.7042 2170.31   77.419  2200.55   109.758 2140.37   109.217 95.934  2.3993 94.611  2.4209 1.323235       3.408390 
1 1 1 -13 3  10 f 20.124  2.7920 100.660   25.828  100.292   36.045  101.048   37.026  20.092  3.9028 20.156  3.9936 -0.6354523E-01 5.583938 
1 1 1 -13 3  11 o 48.314  1.6507 558.273   38.018  539.165   53.509  577.753   54.027  47.478  2.3635 49.151  2.3052 -1.673489      3.301484 
1 1 1 -13 3  12 o 45.798  1.7129 502.109   37.380  526.362   53.021  478.143   52.707  46.902  2.3707 44.695  2.4730 2.206921       3.425794 
1 1 1 -13 3  13 o 57.285  1.6597 785.639   45.331  771.581   64.235  799.586   63.980  56.772  2.3728 57.798  2.3214 -1.026085      3.319453 
1 1 1 -13 3  14 o 24.900  2.3039 148.929   27.338  154.870   39.502  143.469   37.872  25.375  3.2646 24.424  3.2517 0.9511032      4.607735 
1 1 1 -13 3  15 o 40.778  1.7880 398.792   34.764  391.770   48.830  406.009   49.503  40.413  2.5338 41.142  2.5233 -0.7288971     3.575925 
1 1 1 -13 3  16 o 47.062  1.7059 531.206   38.275  540.628   54.835  522.254   53.450  47.468  2.4226 46.656  2.4024 0.8111725      3.411836 
1 1 1 -13 3  17 o 12.531  2.9633 28.382    24.014  -8.0721   34.376  63.127    33.560  9.2278  4.0537 15.833  4.3234 -6.605517      5.926593 
1 1 1 -13 3  18 o 63.124  2.4027 957.880   72.323  0.0000    0.0000  957.880   72.323  ?       ?      63.124  2.4027 ?              ?        
1 1 1 -13 3  19 o 35.436  2.6440 309.080   44.292  340.934   61.184  274.004   64.203  37.437  3.4273 33.435  4.0269 4.001446       5.287947 
1 1 1 -13 3  20 o 47.753  1.7321 550.657   39.423  527.944   55.200  574.302   56.320  46.741  2.4766 48.764  2.4221 -2.023113      3.464108 
1 1 1 -13 3  21 o 33.944  1.9748 280.755   31.949  272.304   44.401  289.829   46.009  33.416  2.7865 34.471  2.7990 -1.055080      3.949510 
1 1 1 -13 3  22 o 21.137  2.5341 115.130   24.494  90.950    34.947  138.476   34.339  18.610  4.0529 23.663  3.0432 -5.053600      5.068281 
1 1 1 -13 3  23 o 19.093  2.7882 96.356    25.092  64.183    34.516  132.419   36.542  15.335  4.4553 22.851  3.3536 -7.516247      5.576410 
1 1 1 -13 3  24 f 13.603  2.8997 45.356    22.871  12.855    30.673  86.046    34.321  9.7030  4.0291 17.503  4.1713 -7.799629      5.799477 
1 1 1 -13 3  25 o 23.954  3.1713 182.088   32.394  206.481   39.975  135.433   55.284  27.972  2.9969 19.935  5.5899 8.037420       6.342577 
1 1 1 -13 3  26 o 10.197  2.8458 24.458    21.433  5.3281    29.195  46.822    31.566  8.3715  3.7041 12.023  4.3213 -3.651737      5.691619 
1 1 1 -13 4  1  o 21.165  2.7578 110.389   26.876  143.794   38.952  80.034    37.131  24.470  3.3382 17.860  4.3907 6.609604       5.515654 
1 1 1 -13 4  2  o 30.873  2.0377 228.736   29.898  206.291   42.118  251.534   42.448  29.337  3.0108 32.409  2.7467 -3.072018      4.075468 
1 1 1 -13 4  3  o 65.820  1.6488 1036.47   51.724  1002.83   73.392  1069.67   72.908  64.755  2.3768 66.886  2.2859 -2.131035      3.297668 
1 1 1 -13 4  4  o 67.999  2.3803 1105.64   77.182  1105.64   77.182  0.0000    0.0000  67.999  2.3803 ?       ?      ?              ?        
1 1 1 -13 4  5  o 51.269  1.7167 629.172   41.903  588.750   59.269  669.570   59.251  49.616  2.5051 52.922  2.3479 -3.305897      3.433394 
1 1 1 -13 4  6  o 25.304  2.3870 154.699   28.440  126.482   40.157  183.096   40.284  22.958  3.6682 27.650  3.0554 -4.691530      4.773951 
1 1 1 -13 4  7  o 28.974  2.1273 201.104   29.375  198.308   42.062  203.766   41.043  28.775  3.0655 29.173  2.9504 -0.3981647     4.254594 
1 1 1 -13 4  8  o 50.207  1.6994 602.453   40.598  550.281   56.647  657.549   58.213  47.969  2.4765 52.445  2.3277 -4.476574      3.398713 
1 1 1 -13 4  9  o 74.946  1.6529 1343.03   59.069  1362.61   83.609  1323.51   83.462  75.493  2.3226 74.399  2.3526 1.093925       3.305885 
1 1 1 -13 4  10 o 60.178  1.6504 867.642   47.243  799.499   66.957  935.196   66.667  57.813  2.4288 62.543  2.2354 -4.729610      3.300878 
1 1 1 -13 4  11 o 31.749  2.2091 235.464   32.519  268.061   53.888  216.797   40.781  33.416  3.3819 30.081  2.8430 3.334465       4.418134 
1 1 1 -13 4  12 o 29.935  2.3288 211.979   32.092  227.352   53.610  203.393   40.063  30.743  3.6569 29.127  2.8845 1.616312       4.657616 
1 1 1 -13 4  13 o 19.084  2.8051 90.787    25.087  73.898    36.327  106.184   34.686  17.159  4.4144 21.009  3.4623 -3.850538      5.610251 
1 1 1 -13 4  14 o 45.458  1.7688 495.334   38.343  496.140   54.288  494.532   54.162  45.495  2.5024 45.422  2.5006 0.7362747E-01  3.537672 
1 1 1 -13 4  15 o 23.331  2.4504 136.207   25.863  164.273   35.717  105.271   37.499  26.144  2.8650 20.519  3.9762 5.625538       4.900812 
1 1 1 -13 4  16 o 46.041  1.7433 508.596   38.257  529.689   54.700  488.398   53.525  46.978  2.4418 45.104  2.4886 1.873955       3.486510 
1 1 1 -13 4  17 o 60.442  1.6715 877.387   48.163  858.831   68.308  895.733   67.921  59.801  2.3954 61.083  2.3318 -1.282764      3.342968 
1 1 1 -13 4  18 o 36.597  2.6156 323.683   45.498  354.604   67.665  298.165   61.469  38.179  3.7167 35.016  3.6814 3.163326       5.231271 
1 1 1 -13 4  19 o 38.325  2.5326 358.950   46.185  342.097   66.402  374.744   64.282  37.417  3.7216 39.232  3.4361 -1.814911      5.065266 
1 1 1 -13 4  20 o 27.865  2.1590 189.443   28.617  203.585   40.350  175.131   40.592  28.937  2.9241 26.792  3.1772 2.145031       4.318028 
1 1 1 -13 4  21 f 26.215  2.2614 168.980   28.267  167.670   39.658  170.333   40.301  26.115  3.1846 26.315  3.2117 -0.1998215     4.522857 
1 1 1 -13 4  22 o 30.244  2.0074 224.614   28.895  209.972   39.454  241.552   42.436  29.187  2.8348 31.302  2.8430 -2.115049      4.014822 
1 1 1 -13 4  23 o 14.964  3.0935 61.390    23.658  69.179    32.451  52.554    34.563  15.927  4.2093 14.001  4.5344 1.926199       6.187012 
1 1 1 -13 4  24 f 9.3083  2.7905 7.7257    21.395  1.6530    28.564  15.487    32.292  8.5761  3.7330 10.041  4.1488 -1.464520      5.580984 
1 1 1 -13 4  25 o 22.804  2.9833 144.802   29.668  130.771   35.653  176.393   53.497  21.888  3.4160 23.721  4.8920 -1.833120      5.966617 
1 1 1 -13 5  1  o 62.792  1.6526 943.745   49.475  927.778   70.146  959.550   69.792  62.261  2.3627 63.323  2.3113 -1.062298      3.305216 
1 1 1 -13 5  2  o 11.283  2.9929 21.077    22.544  5.4704    32.971  34.781    30.895  10.027  4.1716 12.540  4.2928 -2.513274      5.985837 
1 1 1 -13 5  3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -13 5  4  o 53.113  2.1180 682.247   49.609  658.915   88.281  693.015   59.974  52.393  3.5336 53.834  2.3363 -1.440498      4.236066 
1 1 1 -13 5  5  o 43.053  2.2536 440.189   42.744  454.934   77.505  433.743   51.241  43.524  3.7344 42.582  2.5236 0.9421692      4.507118 
1 1 1 -13 5  6  o 40.814  2.2233 391.717   40.690  420.977   72.010  377.993   49.318  41.881  3.6058 39.748  2.6020 2.132683       4.446557 
1 1 1 -13 5  7  o 41.352  1.8067 409.097   35.612  407.668   51.002  410.456   49.748  41.279  2.5910 41.424  2.5185 -0.1448059     3.613354 
1 1 1 -13 5  8  o 51.539  1.6980 634.669   41.708  607.297   58.089  663.796   59.922  50.392  2.4174 52.686  2.3851 -2.294098      3.395985 
1 1 1 -13 5  9  o 39.635  1.8268 375.917   34.527  375.358   48.820  376.476   48.837  39.605  2.5850 39.664  2.5821 -0.5910110E-01 3.653687 
1 1 1 -13 5  10 o 67.768  1.6413 1098.45   53.038  1092.91   75.107  1103.97   74.908  67.597  2.3301 67.940  2.3122 -0.3428879     3.282613 
1 1 1 -13 5  11 o 16.421  3.0128 67.390    23.766  66.470    32.687  68.422    34.617  16.300  4.1842 16.542  4.3358 -0.2422009     6.025528 
1 1 1 -13 5  12 o 62.008  1.6235 919.617   47.986  956.858   68.697  884.130   67.059  63.235  2.2782 60.781  2.3137 2.454086       3.247089 
1 1 1 -13 5  13 o 12.432  2.8535 28.261    22.339  63.257    31.897  -5.4292   31.296  15.891  4.1604 8.9726  3.9065 6.918565       5.707017 
1 1 1 -13 5  14 f 45.072  1.7355 486.598   37.272  460.581   52.000  514.086   53.449  43.830  2.4880 46.313  2.4202 -2.482838      3.470977 
1 1 1 -13 5  15 o 11.213  2.7710 18.207    20.875  -11.3936  28.995  50.059    30.077  8.1949  3.6549 14.232  4.1660 -6.037070      5.541986 
1 1 1 -13 5  16 o 46.437  1.7029 517.545   37.706  522.043   53.639  513.151   53.015  46.636  2.4120 46.238  2.4045 0.3979454      3.405778 
1 1 1 -13 5  17 o 22.544  2.4696 123.207   26.498  114.082   37.333  132.471   37.616  21.690  3.6095 23.398  3.3715 -1.707809      4.939193 
1 1 1 -13 5  18 o 12.577  3.5827 19.740    33.028  18.210    46.414  21.310    47.009  12.438  5.0365 12.716  5.0968 -0.2775774     7.165433 
1 1 1 -13 5  19 o 44.044  2.4441 471.869   51.258  438.936   70.792  508.162   74.316  42.420  3.4997 45.668  3.4126 -3.247982      4.888165 
1 1 1 -13 5  20 o 11.967  2.9928 28.792    22.543  9.0485    31.931  48.409    31.829  10.012  4.1302 13.923  4.3324 -3.911262      5.985652 
1 1 1 -13 5  21 o 40.801  1.7993 405.184   34.991  407.384   50.292  403.120   48.716  40.897  2.5789 40.705  2.5099 0.1918869      3.598597 
1 1 1 -13 5  22 o 11.969  2.9262 30.214    22.006  6.6438    30.770  54.892    31.485  9.5110  3.9986 14.427  4.2733 -4.915950      5.852359 
1 1 1 -13 5  23 o 19.117  2.7467 97.550    24.578  118.027   34.883  77.362    34.636  21.481  3.4055 16.754  4.3106 4.726852       5.493478 
1 1 1 -13 5  24 o 29.276  2.5419 231.002   34.188  214.441   54.666  241.640   43.814  27.939  4.1032 30.613  3.0014 -2.673988      5.083742 
1 1 1 -13 5  25 o 8.5465  2.6924 -5.2167   21.161  -18.2176  25.975  20.436    36.487  6.7727  3.1776 10.320  4.3473 -3.547644      5.384853 
1 1 1 -13 6  1  o 19.473  2.8420 99.336    26.859  37.263    38.759  156.681   37.254  13.398  4.7913 25.548  3.0580 -12.14987      5.684007 
1 1 1 -13 6  2  o 41.225  2.5761 406.989   50.641  406.989   50.641  0.0000    0.0000  41.225  2.5761 ?       ?      ?              ?        
1 1 1 -13 6  3  o 22.867  2.6057 127.850   27.323  158.506   39.642  100.110   37.710  25.701  3.2346 20.033  4.0861 5.668556       5.211424 
1 1 1 -13 6  4  o 23.283  2.5735 134.931   27.234  114.180   40.832  151.560   36.552  21.422  4.1471 25.145  3.0485 -3.723232      5.147039 
1 1 1 -13 6  5  o 75.315  1.6575 1356.75   59.446  1266.00   83.449  1450.24   84.704  72.751  2.4055 77.878  2.2809 -5.126747      3.314948 
1 1 1 -13 6  6  f 53.851  1.7101 693.675   43.908  679.708   62.004  707.727   62.189  53.306  2.4393 54.397  2.3975 -1.090595      3.420228 
1 1 1 -13 6  7  o 52.503  1.6910 659.265   42.332  668.923   60.071  649.738   59.665  52.885  2.3820 52.120  2.4007 0.7651825      3.381917 
1 1 1 -13 6  8  o 71.453  1.6443 1220.10   56.003  1187.18   77.927  1255.26   80.539  70.457  2.3194 72.448  2.3313 -1.991013      3.288569 
1 1 1 -13 6  9  o 34.709  1.9074 289.136   31.491  308.473   44.162  269.131   44.919  35.899  2.5798 33.520  2.8103 2.379509       3.814813 
1 1 1 -13 6  10 o 14.188  3.1488 47.993    23.731  44.988    33.045  51.193    34.101  13.815  4.4295 14.561  4.4767 -0.7463398     6.297696 
1 1 1 -13 6  11 o 61.908  1.6220 917.093   47.880  927.766   67.657  906.386   67.769  62.270  2.2785 61.545  2.3092 0.7246056      3.244040 
1 1 1 -13 6  12 o 19.093  2.6545 89.699    23.616  112.887   34.139  68.421    32.702  21.671  3.3036 16.515  4.1558 5.155346       5.308957 
1 1 1 -13 6  13 o 41.261  1.7592 408.146   34.604  400.287   49.192  415.843   48.686  40.865  2.5244 41.658  2.4509 -0.7928543     3.518483 
1 1 1 -13 6  14 o 51.640  1.6846 639.257   41.478  649.451   58.697  629.090   58.621  52.053  2.3648 51.227  2.3998 0.8265038      3.369145 
1 1 1 -13 6  15 o 22.246  2.3345 119.213   24.745  113.068   34.356  125.835   35.669  21.649  3.3280 22.843  3.2746 -1.193798      4.668936 
1 1 1 -13 6  16 o 23.650  2.3527 135.837   26.355  119.008   37.502  152.258   37.046  22.174  3.5468 25.126  3.0920 -2.952156      4.705322 
1 1 1 -13 6  17 o 46.616  1.7109 521.442   38.002  548.343   54.973  496.822   52.591  47.767  2.4135 45.465  2.4258 2.301220       3.421873 
1 1 1 -13 6  18 o 12.816  3.3023 6.7940    33.633  -72.9313  49.857  73.375    45.562  8.5604  4.1228 17.072  5.1598 -8.511668      6.604617 
1 1 1 -13 6  19 o 28.981  2.4331 194.917   32.284  171.483   39.554  241.685   55.878  26.560  3.1231 31.402  3.7316 -4.842489      4.866111 
1 1 1 -13 6  20 o 9.7217  2.9635 -7.3751   24.473  -21.3066  30.569  17.496    40.844  7.7784  3.5794 11.665  4.7242 -3.886490      5.927081 
1 1 1 -13 6  21 o 25.266  3.0365 175.272   32.369  196.524   39.849  134.048   55.499  28.283  2.9547 22.248  5.3058 6.034542       6.073063 
1 1 1 -13 6  22 o 35.952  1.8875 318.693   32.358  318.493   45.859  318.892   45.664  35.938  2.6760 35.967  2.6625 -0.2850723E-01 3.774912 
1 1 1 -13 6  23 o 23.319  2.3234 139.140   25.795  140.115   35.596  138.062   37.431  23.454  3.1827 23.185  3.3857 0.2698193      4.646809 
1 1 1 -13 6  24 o 7.6110  2.4947 -28.0912  22.908  -61.1080  33.018  2.5563    31.811  6.2698  3.0907 8.9522  3.9169 -2.682380      4.989462 
1 1 1 -13 6  25 o 12.867  2.9488 50.876    20.908  57.516    28.610  43.265    30.631  13.727  4.0753 12.008  4.2631 1.719515       5.897599 
1 1 1 -13 7  1  o 24.088  2.4065 140.683   27.364  119.005   38.951  161.810   38.452  22.223  3.6757 25.952  3.1072 -3.729450      4.812985 
1 1 1 -13 7  2  o 44.598  1.7417 476.905   36.943  435.528   52.062  518.873   52.432  42.639  2.5605 46.557  2.3617 -3.917656      3.483375 
1 1 1 -13 7  3  o 13.515  3.0819 41.248    23.793  20.023    34.394  60.728    32.950  11.409  4.4243 15.620  4.2916 -4.211287      6.163780 
1 1 1 -13 7  4  o 20.177  2.8044 98.076    26.336  130.607   39.809  72.758    35.120  23.311  3.5813 17.043  4.3167 6.268074       5.608888 
1 1 1 -13 7  5  o 44.821  2.0821 482.000   42.555  479.719   71.427  483.254   52.985  44.704  3.3507 44.937  2.4727 -0.2337227     4.164288 
1 1 1 -13 7  6  o 33.754  2.3621 271.948   36.325  278.521   61.512  268.429   45.012  34.033  3.7903 33.474  2.8199 0.5587578      4.724230 
1 1 1 -13 7  7  o 33.965  2.3195 272.315   36.190  293.338   60.822  260.792   45.029  34.937  3.6508 32.992  2.8622 1.944820       4.639050 
1 1 1 -13 7  8  o 37.312  1.8969 334.035   33.674  345.760   46.629  321.254   48.682  38.004  2.5730 36.620  2.7879 1.384369       3.793729 
1 1 1 -13 7  9  f 14.450  3.0196 49.077    23.555  25.149    33.051  73.779    33.581  11.741  4.3877 17.158  4.1496 -5.417356      6.039186 
1 1 1 -13 7  10 o 26.163  2.3578 167.739   28.591  211.069   40.234  123.536   40.637  29.672  2.8436 22.654  3.7618 7.018003       4.715629 
1 1 1 -13 7  11 o 47.303  1.7218 535.323   38.769  492.323   53.974  581.155   55.723  45.337  2.4966 49.269  2.3718 -3.931618      3.443596 
1 1 1 -13 7  12 o 21.358  2.6126 112.610   25.599  86.418    35.698  140.335   36.727  18.553  4.1401 24.162  3.1877 -5.608294      5.225100 
1 1 1 -13 7  13 o 24.206  2.3888 141.622   27.442  156.697   38.694  126.368   38.925  25.520  3.1797 22.891  3.5659 2.629120       4.777668 
1 1 1 -13 7  14 o 27.561  2.1500 182.907   28.231  192.056   39.942  173.775   39.906  28.257  2.9644 26.866  3.1150 1.390768       4.300058 
1 1 1 -13 7  15 o 63.873  2.0446 993.110   58.465  1015.69   71.780  948.605   100.773 65.072  2.3133 62.674  3.3719 2.397503       4.089108 
1 1 1 -13 7  16 f 21.322  2.5661 111.730   25.469  101.100   35.424  123.108   36.646  20.086  3.8384 22.558  3.4068 -2.471619      5.132152 
1 1 1 -13 7  17 o 22.940  2.5992 130.512   27.488  151.233   38.922  109.892   38.827  24.993  3.2659 20.888  4.0443 4.104675       5.198313 
1 1 1 -13 7  18 o 19.148  3.4453 84.699    29.247  69.969    34.455  122.684   55.328  16.561  4.3183 21.735  5.3697 -5.173466      6.890666 
1 1 1 -13 7  19 o 34.904  2.3753 300.202   36.881  305.187   44.984  289.979   64.415  35.506  2.6569 34.301  3.9382 1.204636       4.750617 
1 1 1 -13 7  20 o 33.045  2.0392 266.702   32.061  245.188   45.131  288.620   45.553  31.671  2.9884 34.420  2.7754 -2.749081      4.078403 
1 1 1 -13 7  21 o 16.621  3.0686 73.193    24.933  57.283    35.340  88.960    35.181  14.830  4.5569 18.413  4.1109 -3.582368      6.137193 
1 1 1 -13 7  22 o 19.768  2.7919 103.520   25.390  105.007   36.419  102.114   35.415  19.896  3.9777 19.641  3.9187 0.2550144      5.583817 
1 1 1 -13 7  23 o 12.146  2.9515 36.554    21.611  19.300    30.351  54.299    30.779  10.282  4.1044 14.010  4.2424 -3.727707      5.902920 
1 1 1 -13 7  24 o 15.816  3.9047 79.682    35.945  66.185    47.105  98.497    55.615  14.577  5.2736 17.054  5.7600 -2.476530      7.809463 
1 1 1 -13 7  25 o 19.668  2.7097 114.556   24.497  118.165   34.609  110.931   34.678  20.062  3.7557 19.273  3.9069 0.7886581      5.419385 
1 1 1 -13 8  1  o 33.216  1.9650 264.871   31.113  256.757   44.022  272.969   43.978  32.704  2.8228 33.728  2.7344 -1.023781      3.930051 
1 1 1 -13 8  2  o 72.397  2.3108 1254.90   79.773  1254.90   79.773  0.0000    0.0000  72.397  2.3108 ?       ?      ?              ?        
1 1 1 -13 8  3  o 32.072  1.9843 247.098   30.287  237.255   43.652  256.234   42.056  31.448  2.9109 32.696  2.6975 -1.247869      3.968603 
1 1 1 -13 8  4  o 11.210  3.0426 20.524    22.746  18.890    34.180  21.823    30.473  11.282  4.4006 11.138  4.2028 0.1444941      6.085167 
1 1 1 -13 8  5  o 41.623  1.7793 414.804   35.294  434.196   50.208  395.862   49.622  42.588  2.4723 40.659  2.5594 1.929344       3.558536 
1 1 1 -13 8  6  o 41.873  1.8314 420.158   36.519  446.451   51.773  394.124   51.518  43.183  2.5143 40.564  2.6635 2.619698       3.662714 
1 1 1 -13 8  7  o 43.690  1.7716 457.281   36.867  431.479   52.078  483.201   52.197  42.449  2.5728 44.931  2.4362 -2.482246      3.543248 
1 1 1 -13 8  8  o 35.179  2.3414 290.385   36.949  277.844   44.730  317.326   65.561  34.050  2.7548 36.308  3.7867 -2.257336      4.682749 
1 1 1 -13 8  9  o 20.000  3.3681 98.907    30.178  96.126    36.704  104.709   53.017  19.614  4.0582 20.386  5.3766 -0.7725143     6.736197 
1 1 1 -13 8  10 o 26.850  3.1141 196.355   33.920  224.192   40.950  135.508   60.542  30.575  2.8087 23.126  5.5589 7.449375       6.228140 
1 1 1 -13 8  11 o 85.826  1.6765 1764.19   68.607  1765.50   96.497  1762.84   97.563  85.860  2.3569 85.791  2.3848 0.6925964E-01  3.352964 
1 1 1 -13 8  12 o 30.118  2.0446 217.880   29.362  219.338   41.318  216.393   41.733  30.222  2.8671 30.014  2.9158 0.2072830      4.089279 
1 1 1 -13 8  13 o 24.700  2.7516 137.598   30.964  183.068   54.571  116.009   37.603  27.479  4.1646 21.921  3.5973 5.558308       5.503156 
1 1 1 -13 8  14 o 49.062  2.1347 576.096   46.579  589.207   82.753  570.016   56.353  49.384  3.5141 48.741  2.4246 0.6427612      4.269397 
1 1 1 -13 8  15 o 34.222  2.4299 285.379   36.723  277.222   65.195  289.170   44.444  33.768  4.0488 34.676  2.6879 -0.9076500     4.859760 
1 1 1 -13 8  16 o 36.591  1.8462 322.716   32.137  298.219   45.548  347.001   45.350  35.193  2.7142 37.990  2.5034 -2.797195      3.692392 
1 1 1 -13 8  17 o 34.395  2.5323 306.909   37.001  241.865   65.844  336.927   44.731  31.380  4.4003 37.409  2.5076 -6.028515      5.064590 
1 1 1 -13 8  18 o 20.385  2.6917 103.745   25.313  74.895    34.786  136.213   36.903  17.105  4.2764 23.665  3.2702 -6.560287      5.383428 
1 1 1 -13 8  19 o 40.088  1.8309 389.345   34.993  394.648   49.239  383.933   49.740  40.371  2.5577 39.804  2.6206 0.5670090      3.661887 
1 1 1 -13 8  20 o 12.174  2.8667 23.639    24.081  -23.4696  34.699  67.411    33.447  8.2714  3.8089 16.076  4.2853 -7.804332      5.733375 
1 1 1 -13 8  21 o 30.753  2.1054 233.661   30.812  214.022   42.947  254.490   44.229  29.390  3.0645 32.116  2.8880 -2.726229      4.210883 
1 1 1 -13 8  22 o 37.743  1.8814 353.954   33.810  340.589   48.503  366.587   47.154  36.999  2.7491 38.487  2.5694 -1.487762      3.762871 
1 1 1 -13 8  23 o 12.026  3.1014 36.798    23.115  35.170    33.220  38.325    32.183  11.891  4.4078 12.160  4.3641 -0.2694902     6.202717 
1 1 1 -13 8  24 o 14.406  3.8326 65.341    35.809  51.197    48.041  83.024    53.716  13.209  5.1981 15.602  5.6334 -2.392213      7.665232 
1 1 1 -13 8  25 o 12.358  2.9773 47.145    21.633  65.590    31.901  31.443    29.434  14.167  4.3255 10.550  4.0924 3.617041       5.954621 
1 1 1 -13 9  1  o 66.317  2.1305 1089.72   61.688  1143.55   74.726  974.541   109.304 69.089  2.2682 63.546  3.6072 5.542278       4.261030 
1 1 1 -13 9  2  o 53.757  2.1693 709.509   50.712  732.673   60.953  657.417   91.408  55.307  2.3112 52.207  3.6717 3.099838       4.338586 
1 1 1 -13 9  3  o 45.908  1.7573 504.213   38.428  538.130   55.464  472.902   53.291  47.393  2.4542 44.423  2.5157 2.970543       3.514574 
1 1 1 -13 9  4  o 38.875  1.8827 361.582   34.360  453.148   50.300  281.475   47.048  43.498  2.4250 34.251  2.8806 9.247288       3.765457 
1 1 1 -13 9  5  o 8.4608  2.6630 -13.3522  21.949  -24.5645  31.390  -2.6259   30.702  7.8385  3.6144 9.0831  3.9118 -1.244596      5.325937 
1 1 1 -13 9  6  o 24.898  2.3251 149.661   27.450  132.819   39.107  166.018   38.540  23.499  3.4900 26.298  3.0733 -2.799026      4.650290 
1 1 1 -13 9  7  f 29.072  2.1461 203.463   29.620  225.053   41.849  181.791   41.929  30.632  2.8650 27.511  3.1961 3.121058       4.292282 
1 1 1 -13 9  8  o 15.377  3.1963 58.342    25.073  63.867    34.440  52.112    36.572  16.000  4.3841 14.754  4.6524 1.246045       6.392594 
1 1 1 -13 9  9  o 33.221  2.0115 266.507   31.598  303.247   44.422  228.879   44.955  35.569  2.6190 30.872  3.0537 4.697008       4.023019 
1 1 1 -13 9  10 o 35.117  1.9243 295.583   32.210  287.838   44.780  303.886   46.364  34.641  2.7108 35.592  2.7317 -0.9509506     3.848516 
1 1 1 -13 9  11 o 57.671  1.6723 796.197   45.969  767.784   63.959  826.557   66.114  56.607  2.3695 58.735  2.3606 -2.127735      3.344635 
1 1 1 -13 9  12 o 78.524  1.6526 1477.72   61.875  1469.62   86.865  1486.06   88.159  78.308  2.3263 78.741  2.3479 -0.4330521     3.305184 
1 1 1 -13 9  13 o 18.302  2.8094 84.670    24.580  53.369    35.087  114.835   34.444  14.784  4.5402 21.821  3.3102 -7.037110      5.618832 
1 1 1 -13 9  14 o 15.203  3.1417 56.913    24.482  69.574    35.161  44.998    34.108  16.602  4.3786 13.804  4.5065 2.797240       6.283313 
1 1 1 -13 9  15 o 31.563  1.9893 239.869   29.922  241.416   43.123  238.433   41.553  31.656  2.8568 31.470  2.7691 0.1863365      3.978543 
1 1 1 -13 9  16 o 27.822  2.1304 186.847   28.252  194.236   40.527  179.861   39.406  28.359  2.9969 27.285  3.0286 1.073284       4.260793 
1 1 1 -13 9  17 o 37.116  2.4391 347.628   39.782  300.377   68.818  371.342   48.753  34.993  4.1242 39.240  2.6055 -4.246597      4.878288 
1 1 1 -13 9  18 o 31.808  1.9867 244.930   30.104  239.791   41.501  250.637   43.735  31.464  2.7661 32.152  2.8526 -0.6877518     3.973450 
1 1 1 -13 9  19 o 21.634  2.7747 119.110   27.549  114.838   38.055  123.815   39.935  21.224  3.9039 22.044  3.9439 -0.8200378     5.549314 
1 1 1 -13 9  20 o 43.129  2.2006 446.588   43.317  499.323   74.333  419.471   53.303  44.833  3.4769 41.425  2.6984 3.408344       4.401203 
1 1 1 -13 9  21 o 9.7473  2.7986 5.8405    22.021  29.772    30.754  -19.3366  31.544  11.570  4.2495 7.9244  3.6427 3.645810       5.597101 
1 1 1 -13 9  22 o 18.153  3.0015 90.397    25.525  96.778    36.728  84.435    35.498  18.807  4.2014 17.499  4.2877 1.307087       6.003025 
1 1 1 -13 9  23 o 23.547  3.0598 156.575   31.113  153.982   54.672  157.817   37.837  22.500  5.1999 24.594  3.2264 -2.093525      6.119517 
1 1 1 -13 9  24 o 19.094  3.9666 127.923   38.254  124.880   50.317  132.092   58.886  19.214  5.3135 18.974  5.8909 0.2397404      7.933197 
1 1 1 -13 10 1  o 12.599  3.4145 23.983    27.559  15.889    33.893  39.778    47.345  10.954  4.3483 14.245  5.2657 -3.291209      6.829021 
1 1 1 -13 10 2  o 57.788  1.9422 777.250   51.208  722.378   62.834  885.784   88.369  54.893  2.4005 60.683  3.0539 -5.789978      3.884363 
1 1 1 -13 10 3  o 29.785  2.1621 221.050   29.557  162.469   43.604  270.847   40.202  25.961  3.5224 33.610  2.5084 -7.649424      4.324273 
1 1 1 -13 10 4  o 27.189  2.1495 176.277   27.681  207.820   40.984  149.814   37.538  29.417  2.9217 24.962  3.1537 4.455366       4.299045 
1 1 1 -13 10 5  o 29.398  2.1362 208.549   29.630  246.159   42.291  172.284   41.528  32.031  2.7688 26.765  3.2538 5.265921       4.272412 
1 1 1 -13 10 6  o 32.403  2.0117 252.393   30.907  287.005   44.169  219.186   43.264  34.595  2.6775 30.210  3.0032 4.384956       4.023466 
1 1 1 -13 10 7  o 27.894  2.2600 187.246   30.018  197.687   42.334  176.688   42.572  28.684  3.0951 27.103  3.2939 1.580088       4.519914 
1 1 1 -13 10 8  o 23.387  2.5740 133.059   27.513  101.398   37.364  170.560   40.664  20.141  4.0310 26.633  3.2018 -6.492519      5.147915 
1 1 1 -13 10 9  o 22.153  2.7087 120.263   27.990  112.849   39.251  127.934   39.926  21.272  4.0168 23.034  3.6351 -1.761938      5.417392 
1 1 1 -13 10 10 o 49.312  1.6912 582.749   39.764  574.781   56.059  590.817   56.413  48.972  2.4006 49.652  2.3827 -0.6803246     3.382307 
1 1 1 -13 10 11 o 61.947  1.6502 919.539   48.740  906.238   68.222  933.405   69.658  61.491  2.3267 62.404  2.3409 -0.9128838     3.300464 
1 1 1 -13 10 12 o 9.5023  2.8049 4.5559    21.214  8.1640    29.046  0.4309    31.057  9.6670  3.9578 9.3376  3.9756 0.3293905      5.609772 
1 1 1 -13 10 13 o 55.076  1.6595 727.845   43.562  757.542   61.845  698.603   61.369  56.197  2.3079 53.956  2.3852 2.241505       3.318977 
1 1 1 -13 10 14 o 20.582  2.6362 106.257   24.873  78.275    35.183  134.216   35.168  17.580  4.2449 23.583  3.1272 -6.002918      5.272468 
1 1 1 -13 10 15 o 10.010  2.8293 9.0393    21.258  25.467    30.233  -7.0231   29.895  11.412  4.2100 8.6078  3.7809 2.804120       5.658529 
1 1 1 -13 10 16 o 22.979  2.4461 128.332   26.768  120.461   37.714  136.323   37.999  22.256  3.5536 23.701  3.3623 -1.444300      4.892117 
1 1 1 -13 10 17 o 35.311  2.7283 305.888   45.894  296.272   65.639  315.086   64.192  34.742  3.9622 35.881  3.7518 -1.139343      5.456589 
1 1 1 -13 10 18 o 8.2801  2.6267 -19.9109  22.312  3.4743    32.524  -40.7009  30.666  9.6689  4.0904 6.8912  3.2964 2.777733       5.253351 
1 1 1 -13 10 19 o 36.146  1.9588 318.997   33.707  298.779   47.731  339.111   47.606  34.975  2.8619 37.317  2.6753 -2.342121      3.917648 
1 1 1 -13 10 20 o 13.293  3.2521 43.138    26.678  9.0252    46.239  60.160    32.663  11.465  4.8652 15.120  4.3167 -3.654826      6.504187 
1 1 1 -13 10 21 o 28.199  2.2405 201.737   29.653  237.569   41.570  164.617   42.310  30.924  2.8191 25.473  3.4832 5.450905       4.481048 
1 1 1 -13 10 22 o 16.271  2.9303 74.549    24.260  41.385    34.771  106.007   33.865  12.666  4.5372 19.875  3.7096 -7.209438      5.860628 
1 1 1 -13 10 23 o 20.722  2.6985 119.970   25.829  104.399   37.520  133.997   35.611  18.975  4.2520 22.468  3.3237 -3.493635      5.396911 
1 1 1 -13 10 24 o 11.321  2.9655 36.215    22.347  18.370    33.239  50.934    30.188  9.8257  4.1447 12.817  4.2423 -2.991073      5.930933 
1 1 1 -13 11 1  o 17.650  3.0672 78.795    25.596  78.470    37.413  79.081    35.094  17.610  4.4527 17.690  4.2195 -0.7977486E-01 6.134338 
1 1 1 -13 11 2  o 28.512  2.1134 197.177   28.210  152.549   39.428  243.983   40.379  25.152  3.2873 31.871  2.6569 -6.718967      4.226777 
1 1 1 -13 11 3  o 54.015  2.3806 699.532   61.318  699.532   61.318  0.0000    0.0000  54.015  2.3806 ?       ?      ?              ?        
1 1 1 -13 11 4  o 18.634  2.8344 86.036    24.501  110.151   36.445  66.149    33.096  21.046  3.7699 16.222  4.2335 4.823620       5.668721 
1 1 1 -13 11 5  o 26.601  2.4154 180.081   28.316  123.280   41.395  230.031   38.818  22.240  4.0527 30.963  2.6291 -8.723257      4.830787 
1 1 1 -13 11 6  o 58.686  1.6653 825.096   46.596  835.489   66.545  815.097   65.268  59.047  2.3634 58.324  2.3468 0.7229843      3.330606 
1 1 1 -13 11 7  o 60.936  1.6963 889.976   49.259  932.453   70.055  848.437   69.277  62.380  2.3551 59.492  2.4420 2.887821       3.392617 
1 1 1 -13 11 8  o 31.178  3.1026 282.490   36.814  342.033   44.539  154.091   65.405  37.769  2.4730 24.586  5.6912 13.18242       6.205257 
1 1 1 -13 11 9  o 14.939  3.5820 51.477    29.558  56.839    35.775  39.944    52.472  15.206  4.5668 14.673  5.5197 0.5338850      7.163966 
1 1 1 -13 11 10 o 64.571  2.0191 999.368   58.740  993.523   72.025  1010.98   101.504 64.375  2.3463 64.767  3.2866 -0.3920898     4.038185 
1 1 1 -13 11 11 o 31.888  2.0133 242.358   30.477  219.101   40.913  271.354   45.683  30.184  2.8425 33.591  2.8520 -3.406057      4.026649 
1 1 1 -13 11 12 o 22.037  2.6356 122.733   26.340  147.607   36.082  94.351    38.541  24.750  3.0573 19.325  4.2939 5.424738       5.271140 
1 1 1 -13 11 13 o 25.507  2.2047 156.752   26.765  160.502   39.259  153.496   36.584  25.784  3.1931 25.229  3.0409 0.5544319      4.409430 
1 1 1 -13 11 14 o 11.197  3.0178 21.524    22.501  27.401    31.168  15.129    32.517  11.703  4.2811 10.692  4.2545 1.011305       6.035637 
1 1 1 -13 11 15 f 25.050  2.2163 151.775   26.306  129.973   36.487  175.376   37.961  23.157  3.3042 26.943  2.9547 -3.786255      4.432591 
1 1 1 -13 11 16 o 14.688  2.9835 51.410    23.569  24.145    32.485  81.718    34.250  11.466  4.3363 17.909  4.0991 -6.443013      5.967083 
1 1 1 -13 11 17 o 41.346  2.5865 421.894   50.636  382.488   73.553  457.396   69.814  39.416  3.9133 43.276  3.3831 -3.859989      5.172917 
1 1 1 -13 11 18 o 13.675  3.1842 45.643    24.057  44.693    33.605  46.642    34.454  13.550  4.4755 13.799  4.5305 -0.2495337     6.368325 
1 1 1 -13 11 19 o 16.450  3.1190 70.471    25.057  59.516    34.155  83.241    36.874  15.120  4.4432 17.780  4.3783 -2.659431      6.237923 
1 1 1 -13 11 20 o 34.260  2.7804 296.710   45.130  254.420   61.088  347.524   66.962  31.519  4.0644 37.002  3.7951 -5.482368      5.560790 
1 1 1 -13 11 21 o 12.214  3.1335 35.969    23.566  38.869    33.477  33.120    33.179  12.508  4.4550 11.919  4.4076 0.5892096      6.266927 
1 1 1 -13 11 22 o 22.972  2.4244 139.390   25.705  117.784   35.786  162.420   36.946  20.824  3.7414 25.121  3.0843 -4.296741      4.848776 
1 1 1 -13 11 23 o 13.488  2.8741 53.136    23.275  13.894    34.925  84.487    31.217  9.8759  4.2106 17.100  3.9130 -7.223878      5.748114 
1 1 1 -13 11 24 o 9.6629  2.8297 20.650    21.244  24.918    31.510  17.094    28.764  10.068  4.1221 9.2582  3.8778 0.8094339      5.659404 
1 1 1 -13 12 1  o 23.025  2.5513 128.461   28.000  127.009   40.044  129.850   39.165  22.892  3.6685 23.159  3.5466 -0.2668915     5.102504 
1 1 1 -13 12 2  o 27.958  2.1309 188.292   28.407  185.775   39.903  190.878   40.448  27.768  3.0136 28.147  3.0136 -0.3787766     4.261828 
1 1 1 -13 12 3  o 19.794  2.7441 98.721    25.143  78.767    36.834  116.130   34.406  17.649  4.3938 21.940  3.2887 -4.290932      5.488264 
1 1 1 -13 12 4  o 12.316  2.9485 33.362    21.731  12.869    33.251  48.642    28.712  10.618  4.2757 14.013  4.0612 -3.395332      5.897052 
1 1 1 -13 12 5  o 25.987  2.4147 171.217   27.843  120.951   40.656  215.615   38.209  22.013  4.0214 29.962  2.6743 -7.949665      4.829416 
1 1 1 -13 12 6  o 23.162  2.5787 133.945   27.230  109.198   39.687  155.956   37.429  20.870  4.1340 25.453  3.0838 -4.582754      5.157496 
1 1 1 -13 12 7  o 29.056  2.2446 203.305   31.094  208.311   44.299  198.444   43.656  29.410  3.1588 28.702  3.1897 0.7077694      4.489121 
1 1 1 -13 12 8  o 36.472  1.9217 319.170   33.392  338.145   48.103  301.522   46.391  37.520  2.6886 35.424  2.7463 2.095703       3.843304 
1 1 1 -13 12 9  o 7.8232  2.5381 -21.8691  21.581  -15.4642  29.317  -29.4444  31.883  7.9911  3.6102 7.6554  3.5684 0.3356647      5.076153 
1 1 1 -13 12 10 o 24.840  2.4844 150.928   28.116  113.969   38.497  193.181   41.162  21.360  3.9241 28.319  3.0482 -6.958326      4.968894 
1 1 1 -13 12 11 o 22.603  2.3951 123.552   25.720  124.749   35.015  122.150   37.904  22.735  3.2298 22.470  3.5375 0.2651424      4.790175 
1 1 1 -13 12 12 o 21.598  2.6266 115.841   25.944  86.280    36.045  147.616   37.371  18.468  4.1893 24.728  3.1693 -6.260071      5.253106 
1 1 1 -13 12 13 o 14.473  3.0361 52.113    22.569  57.798    30.928  45.638    33.008  15.153  4.1557 13.793  4.4275 1.359546       6.072277 
1 1 1 -13 12 14 o 19.976  2.6949 100.307   24.726  106.231   35.018  94.417    34.918  20.603  3.7003 19.349  3.9189 1.254396       5.389789 
1 1 1 -13 12 15 o 22.420  2.5441 126.798   25.796  159.808   36.310  93.160    36.655  25.698  2.9631 19.142  4.1363 6.555908       5.088140 
1 1 1 -13 12 16 o 12.033  3.0005 28.929    22.082  13.803    29.861  47.183    32.803  10.192  4.0703 13.873  4.4096 -3.681705      6.000936 
1 1 1 -13 12 17 o 9.7404  2.9750 -4.7568   26.333  15.038    32.629  -41.7316  44.594  10.592  4.2460 8.8889  4.1683 1.703077       5.950054 
1 1 1 -13 12 18 o 25.099  2.3141 154.272   27.615  140.359   37.558  170.645   40.742  23.867  3.3000 26.331  3.2449 -2.463470      4.628163 
1 1 1 -13 12 19 o 22.642  3.2028 135.279   30.823  136.783   36.552  131.578   57.343  23.462  3.2671 21.821  5.5099 1.641411       6.405690 
1 1 1 -13 12 20 o 7.8890  3.7592 -43.5368  39.088  -43.5368  39.088  0.0000    0.0000  7.8890  3.7592 ?       ?      ?              ?        
1 1 1 -13 12 21 o 42.328  2.3370 454.291   44.329  443.220   54.008  477.151   77.604  42.056  2.6931 42.601  3.8202 -0.5457001     4.674004 
1 1 1 -13 12 22 o 11.978  3.1895 35.654    27.383  56.225    33.296  -7.3386   48.135  13.903  4.4451 10.054  4.5754 3.848318       6.379086 
1 1 1 -13 12 23 o 8.6815  2.7836 -3.0963   23.799  2.0102    40.159  -5.8605   29.547  9.4403  4.2488 7.9228  3.5974 1.517487       5.567134 
1 1 1 -13 13 1  o 14.822  3.0696 51.098    24.808  83.333    36.189  22.518    34.075  18.122  4.2596 11.522  4.4210 6.600473       6.139199 
1 1 1 -13 13 2  o 21.001  2.5730 109.078   25.065  97.005    35.670  120.853   35.228  19.643  3.9452 22.359  3.3040 -2.716341      5.145982 
1 1 1 -13 13 3  o 24.347  2.2915 143.352   26.507  140.321   38.949  145.967   36.178  24.092  3.3903 24.601  3.0840 -0.5091667     4.583100 
1 1 1 -13 13 4  o 22.225  2.5112 122.155   25.690  113.779   38.488  128.886   34.500  21.333  3.9283 23.118  3.1296 -1.785492      5.022497 
1 1 1 -13 13 5  o 36.730  2.7021 324.342   47.326  324.342   47.326  0.0000    0.0000  36.730  2.7021 ?       ?      ?              ?        
1 1 1 -13 13 6  o 38.842  2.7468 362.788   50.876  362.788   50.876  0.0000    0.0000  38.842  2.7468 ?       ?      ?              ?        
1 1 1 -13 13 7  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -13 13 8  o 43.461  1.8019 453.567   37.334  459.819   53.525  447.642   52.102  43.750  2.5656 43.172  2.5309 0.5788155      3.603850 
1 1 1 -13 13 9  o 13.194  3.0687 37.691    23.974  13.007    34.209  61.515    33.608  10.735  4.3320 15.654  4.3475 -4.918282      6.137323 
1 1 1 -13 13 10 o 18.382  2.9205 85.736    24.940  90.572    34.044  80.134    36.641  18.982  3.8917 17.782  4.3557 1.200724       5.841011 
1 1 1 -13 13 11 o 16.870  2.9321 71.996    23.429  68.254    32.820  75.885    33.455  16.424  4.1800 17.315  4.1129 -0.8904762     5.864195 
1 1 1 -13 13 12 o 20.808  2.5643 110.143   24.142  140.946   33.586  77.213    34.726  24.173  2.9137 17.444  4.2206 6.729105       5.128648 
1 1 1 -13 13 13 o 11.547  2.9255 23.465    22.020  46.147    31.194  0.9350    31.088  13.749  4.2907 9.3450  3.9781 4.403730       5.851081 
1 1 1 -13 13 14 o 20.746  2.6558 109.312   25.159  139.657   35.317  78.048    35.849  24.010  3.0847 17.483  4.3242 6.527569       5.311679 
1 1 1 -13 13 15 f 30.957  1.9964 231.740   29.445  218.612   40.885  245.885   42.441  30.042  2.8539 31.872  2.7925 -1.829590      3.992850 
1 1 1 -13 13 16 o 24.030  3.0874 152.797   31.892  127.684   55.125  165.432   39.100  22.018  5.3117 26.041  3.1487 -4.023701      6.174808 
1 1 1 -13 13 17 o 40.546  2.2024 393.842   39.884  377.804   48.150  428.903   71.192  39.438  2.5603 41.654  3.5842 -2.215889      4.404727 
1 1 1 -13 13 18 o 12.473  3.0810 36.319    22.387  34.136    29.636  39.221    34.163  12.065  4.2005 12.881  4.5085 -0.8150568     6.162059 
1 1 1 -13 13 19 o 16.008  3.0793 67.947    24.812  47.100    34.413  90.519    35.808  13.581  4.5311 18.434  4.1710 -4.853452      6.158597 
1 1 1 -13 13 20 o 17.118  3.7700 78.942    35.182  48.409    46.354  120.430   54.034  13.931  5.1982 20.305  5.4616 -6.374022      7.539935 
1 1 1 -13 13 21 o 27.070  2.2060 187.814   28.400  173.393   38.556  204.917   41.989  25.942  3.1168 28.198  3.1227 -2.255798      4.412007 
1 1 1 -13 13 22 o 32.443  2.0173 274.196   31.205  269.084   43.890  279.422   44.375  32.126  2.8650 32.761  2.8406 -0.6351395     4.034500 
1 1 1 -13 13 23 o 22.279  3.7682 172.639   39.688  140.969   53.294  212.071   59.467  19.613  5.4844 24.946  5.1691 -5.333117      7.536426 
1 1 1 -13 14 1  o 35.899  1.8966 310.535   32.461  316.561   46.459  304.788   45.373  36.238  2.6886 35.560  2.6758 0.6784515      3.793200 
1 1 1 -13 14 2  o 29.328  2.9395 207.590   41.108  207.590   41.108  0.0000    0.0000  29.328  2.9395 ?       ?      ?              ?        
1 1 1 -13 14 3  o 19.125  2.8193 91.279    24.859  110.173   36.900  75.579    33.637  20.980  3.8294 17.270  4.1386 3.710411       5.638506 
1 1 1 -13 14 4  o 13.114  2.9781 38.831    21.778  57.173    32.068  23.129    29.670  15.102  4.2653 11.126  4.1574 3.976453       5.956203 
1 1 1 -13 14 5  o 22.760  2.3734 125.948   25.475  120.250   38.497  130.387   33.979  22.273  3.6246 23.247  3.0652 -0.9740696     4.746883 
1 1 1 -13 14 6  o 28.917  2.1215 200.934   29.202  216.742   42.701  187.043   40.026  29.983  2.9866 27.851  3.0138 2.132698       4.242976 
1 1 1 -13 14 7  o 25.252  3.1486 153.050   33.579  171.829   63.556  145.777   39.550  25.953  5.3144 24.552  3.3782 1.401539       6.297193 
1 1 1 -13 14 8  o 22.772  3.1129 120.904   30.900  162.940   55.536  102.056   37.188  25.397  4.7606 20.146  4.0121 5.251139       6.225752 
1 1 1 -13 14 9  o 8.5445  2.6595 -12.1611  21.880  5.5218    30.045  -32.1284  31.926  9.5672  3.9814 7.5217  3.5271 2.045506       5.319031 
1 1 1 -13 14 10 o 21.941  2.6532 118.323   27.097  114.832   36.653  122.530   40.240  21.762  3.5320 22.121  3.9603 -0.3582649     5.306489 
1 1 1 -13 14 11 o 37.213  1.8613 332.692   32.964  304.731   45.531  363.493   47.787  35.566  2.6847 38.860  2.5789 -3.293526      3.722650 
1 1 1 -13 14 12 f 43.189  1.7894 451.529   36.642  496.816   51.173  403.883   52.490  45.451  2.3611 40.928  2.6895 4.523304       3.578886 
1 1 1 -13 14 13 o 16.315  2.9925 67.940    23.497  71.567    32.560  63.999    33.943  16.759  4.1064 15.871  4.3540 0.8887854      5.984934 
1 1 1 -13 14 14 o 17.516  2.8250 77.899    24.077  49.695    34.180  105.678   33.921  14.215  4.4993 20.816  3.4173 -6.600977      5.649926 
1 1 1 -13 14 15 o 17.029  2.9093 74.193    23.395  65.350    32.180  84.108    34.072  15.948  4.1805 18.110  4.0473 -2.162035      5.818683 
1 1 1 -13 14 16 o 16.565  3.4944 69.193    28.551  77.908    49.113  64.745    35.090  17.316  5.3805 15.815  4.4601 1.501284       6.988724 
1 1 1 -13 14 17 o 21.225  2.6912 115.157   26.311  140.852   37.592  90.481    36.840  23.867  3.3030 18.582  4.2498 5.284521       5.382472 
1 1 1 -13 14 18 o 12.428  3.1454 36.062    23.632  33.626    34.586  38.196    32.366  12.266  4.5063 12.590  4.3893 -0.3241491     6.290710 
1 1 1 -13 14 19 o 9.5476  2.7659 1.1289    21.811  -24.5709  29.571  31.791    32.300  7.3068  3.4162 11.788  4.3510 -4.481620      5.531827 
1 1 1 -13 14 20 o 16.980  3.7467 85.371    33.503  85.524    44.579  85.173    50.787  17.076  5.0910 16.885  5.4984 0.1917362      7.493339 
1 1 1 -13 14 21 o 34.455  1.9843 305.302   32.576  315.328   45.789  295.027   46.354  35.089  2.7366 33.821  2.8742 1.268524       3.968625 
1 1 1 -13 14 22 o 10.034  2.8371 22.444    21.103  32.636    28.440  9.9566    31.480  10.912  4.0717 9.1556  3.9519 1.756876       5.674214 
1 1 1 -13 15 1  o 12.772  3.1300 35.902    23.491  46.334    34.000  26.373    32.495  13.863  4.4980 11.682  4.3536 2.181218       6.259899 
1 1 1 -13 15 2  o 24.912  2.2224 150.808   26.315  142.045   38.005  158.877   36.472  24.195  3.2940 25.629  2.9843 -1.433344      4.444884 
1 1 1 -13 15 3  o 27.875  2.1134 188.206   28.019  180.237   40.545  195.489   38.763  27.293  3.1154 28.457  2.8566 -1.164553      4.226799 
1 1 1 -13 15 4  o 14.176  3.0677 49.687    22.959  39.096    34.153  58.420    31.011  13.137  4.5129 15.215  4.1565 -2.077967      6.135357 
1 1 1 -13 15 5  o 13.318  3.0270 37.216    23.036  66.230    35.091  15.241    30.538  16.180  4.4220 10.456  4.1349 5.724022       6.054050 
1 1 1 -13 15 6  o 18.789  2.9480 89.240    25.628  91.779    38.211  87.163    34.552  19.010  4.3141 18.568  4.0190 0.4425964      5.896025 
1 1 1 -13 15 7  o 20.133  3.4740 103.632   30.652  100.167   58.158  104.965   36.069  19.811  5.7912 20.456  3.8388 -0.6442242     6.947945 
1 1 1 -13 15 8  f 14.626  3.5404 34.603    28.589  86.114    53.822  14.357    33.743  18.487  5.6126 10.765  4.3169 7.722494       7.080797 
1 1 1 -13 15 9  o 15.481  3.0335 59.427    24.724  88.046    34.710  29.953    35.225  18.653  4.0207 12.308  4.5435 6.345025       6.067094 
1 1 1 -13 15 10 o 29.506  2.1088 209.301   29.556  185.415   40.324  237.029   43.446  27.687  3.0542 31.325  2.9086 -3.638105      4.217594 
1 1 1 -13 15 11 o 34.072  1.9130 280.811   30.981  305.259   43.695  256.095   43.934  35.586  2.5749 32.558  2.8298 3.028233       3.825948 
1 1 1 -13 15 12 o 13.177  3.0663 41.194    22.606  49.633    30.920  31.505    33.133  14.114  4.2472 12.241  4.4237 1.872996       6.132504 
1 1 1 -13 15 13 o 19.075  2.8308 93.078    24.935  104.328   34.960  81.428    35.575  20.335  3.7433 17.816  4.2475 2.519009       5.661524 
1 1 1 -13 15 14 o 36.954  1.8547 330.888   32.671  334.301   45.778  327.345   46.643  37.157  2.5837 36.751  2.6616 0.4058762      3.709346 
1 1 1 -13 15 15 o 13.795  3.0087 47.816    22.169  35.813    32.179  58.658    30.586  12.505  4.3757 15.086  4.1307 -2.580974      6.017398 
1 1 1 -13 15 16 o 11.886  3.4481 12.592    32.349  -10.5577  45.649  35.945    45.850  10.363  4.6062 13.409  5.1323 -3.046651      6.896161 
1 1 1 -13 15 17 o 13.176  2.7892 39.197    22.613  77.860    31.392  -2.5053   32.603  17.231  3.9102 9.1205  3.9786 8.109999       5.578473 
1 1 1 -13 15 18 o 35.810  1.9291 317.528   32.941  319.730   46.661  315.341   46.511  35.936  2.7229 35.684  2.7334 0.2525787      3.858226 
1 1 1 -13 15 19 o 10.617  2.9167 22.550    21.387  29.413    27.978  12.904    33.172  11.147  4.0594 10.087  4.1894 1.060647       5.833494 
1 1 1 -13 15 20 o 7.6373  2.5554 -35.1297  25.238  -14.1335  34.988  -57.9056  36.441  8.4133  3.8560 6.8614  3.3545 1.551963       5.110888 
1 1 1 -13 15 21 o 9.2855  2.6712 9.4016    20.104  -13.5256  27.934  34.036    28.955  7.3549  3.3978 11.216  4.1228 -3.861190      5.342476 
1 1 1 -13 15 22 o 8.1553  2.4509 -3.9656   19.398  -41.8108  28.408  29.094    26.551  6.0374  2.9538 10.273  3.9118 -4.235816      4.901800 
1 1 1 -13 16 1  o 21.843  2.7145 119.854   27.464  132.080   38.184  106.750   39.531  23.247  3.4445 20.440  4.1964 2.807356       5.429047 
1 1 1 -13 16 2  o 14.563  3.1263 53.017    23.638  50.097    34.025  55.741    32.862  14.258  4.4864 14.867  4.3553 -0.6091003     6.252687 
1 1 1 -13 16 3  o 39.491  1.8054 376.426   33.960  370.418   48.967  381.993   47.138  39.175  2.6213 39.807  2.4833 -0.6322174     3.610783 
1 1 1 -13 16 4  o 16.392  3.0375 69.079    24.233  56.781    35.655  79.638    33.037  15.085  4.5656 17.699  4.0076 -2.613984      6.074997 
1 1 1 -13 16 5  o 9.2813  2.7742 -4.2010   21.952  18.171    32.786  -22.3790  29.553  10.959  4.3001 7.6030  3.5063 3.356443       5.548412 
1 1 1 -13 16 6  o 12.716  3.1452 35.415    23.395  40.450    35.277  31.462    31.258  13.330  4.5862 12.102  4.3054 1.228177       6.290425 
1 1 1 -13 16 7  o 19.314  3.4539 91.453    29.597  106.618   55.288  85.361    35.041  20.303  5.5513 18.325  4.1112 1.978363       6.907882 
1 1 1 -13 16 8  o 16.321  3.8029 64.745    34.743  48.968    52.795  76.797    46.141  15.233  5.5719 17.409  5.1770 -2.176024      7.605735 
1 1 1 -13 16 9  o 18.871  3.2895 92.559    29.126  83.075    46.118  98.852    37.565  18.013  5.1247 19.729  4.1257 -1.715405      6.579065 
1 1 1 -13 16 10 o 26.466  2.3031 169.973   28.964  151.293   40.149  190.245   41.824  24.933  3.3769 27.999  3.1326 -3.065664      4.606160 
1 1 1 -13 16 11 o 20.335  2.6925 103.677   25.392  109.157   34.472  97.177    37.545  21.156  3.4171 19.514  4.1619 1.642242       5.384964 
1 1 1 -13 16 12 o 28.148  2.1835 194.409   28.975  225.209   40.718  162.814   41.240  30.476  2.8019 25.820  3.3496 4.655832       4.366945 
1 1 1 -13 16 13 o 23.041  2.4745 132.741   26.348  149.262   36.975  115.697   37.556  24.724  3.1362 21.357  3.8284 3.367580       4.948937 
1 1 1 -13 16 14 f 20.497  2.5791 105.413   24.694  102.021   34.815  108.847   35.029  19.987  3.7916 21.006  3.4971 -1.018936      5.158112 
1 1 1 -13 16 15 o 25.834  2.2884 165.536   27.730  130.419   38.675  202.687   39.780  22.913  3.5397 28.755  2.9012 -5.841776      4.576728 
1 1 1 -13 16 16 o 16.281  3.8448 69.402    35.536  54.272    51.193  83.473    49.368  15.031  5.4884 17.532  5.3858 -2.500868      7.689554 
1 1 1 -13 16 17 o 40.926  1.8208 412.501   35.527  418.102   50.861  407.165   49.646  41.190  2.5895 40.662  2.5604 0.5275803      3.641567 
1 1 1 -13 16 18 o 11.016  3.0091 23.652    22.783  35.313    32.830  12.819    31.644  12.083  4.3977 9.9481  4.1084 2.135073       6.018245 
1 1 1 -13 16 19 o 9.5923  2.8382 9.7509    22.016  21.103    32.028  -0.4196   30.315  10.510  4.2090 8.6744  3.8088 1.835692       5.676486 
1 1 1 -13 16 20 o 15.457  3.4385 74.277    28.238  74.041    41.505  74.480    38.530  15.369  4.9680 15.545  4.7551 -0.1756706     6.876944 
1 1 1 -13 16 21 o 18.824  2.7362 104.225   24.167  87.177    33.994  121.644   34.362  16.780  4.2452 20.868  3.4531 -4.088467      5.472323 
1 1 1 -13 17 1  o 33.319  2.0307 270.978   32.179  283.109   44.638  257.853   46.432  34.128  2.7429 32.510  2.9951 1.617542       4.061309 
1 1 1 -13 17 2  o 16.687  3.1446 71.898    25.509  67.213    36.052  76.596    36.100  16.159  4.5080 17.216  4.3853 -1.056196      6.289104 
1 1 1 -13 17 3  o 20.762  2.7435 109.215   26.142  109.864   37.788  108.619   36.204  20.801  3.9542 20.722  3.8040 0.7849693E-01  5.486923 
1 1 1 -13 17 4  f 40.299  2.6042 392.587   50.044  392.587   50.044  0.0000    0.0000  40.299  2.6042 ?       ?      ?              ?        
1 1 1 -13 17 5  o 29.311  2.1261 209.077   29.503  203.343   44.097  213.724   39.697  28.912  3.1985 29.710  2.8021 -0.7974548     4.252256 
1 1 1 -13 17 6  o 24.623  3.0660 149.630   32.296  159.272   59.066  145.518   38.573  24.800  5.1625 24.446  3.3090 0.3547459      6.131954 
1 1 1 -13 17 7  f 17.509  3.7861 67.676    35.800  121.805   57.684  33.765    45.658  21.560  5.5709 13.459  5.1286 8.100671       7.572186 
1 1 1 -13 17 8  o 34.443  2.8580 294.568   46.304  273.778   69.915  310.812   61.802  33.248  4.4099 35.639  3.6366 -2.390800      5.715919 
1 1 1 -13 17 9  o 45.229  2.1672 499.588   44.788  488.759   74.397  505.744   56.092  44.715  3.4892 45.743  2.5715 -1.028610      4.334406 
1 1 1 -13 17 10 o 30.740  2.1188 230.510   30.949  242.732   42.820  217.141   44.784  31.627  2.8393 29.854  3.1459 1.772938       4.237692 
1 1 1 -13 17 11 o 13.465  3.1609 42.472    24.542  58.759    34.145  25.065    35.300  15.175  4.4378 11.755  4.5023 3.419667       6.321784 
1 1 1 -13 17 12 f 37.423  1.8438 340.037   32.894  348.193   46.410  331.804   46.628  37.884  2.5690 36.963  2.6455 0.9215393      3.687626 
1 1 1 -13 17 13 o 33.805  1.9890 278.178   31.966  249.533   44.066  309.992   46.440  31.951  2.8923 35.659  2.7311 -3.708488      3.977929 
1 1 1 -13 17 14 o 25.102  2.2904 155.473   27.307  137.645   37.829  174.872   39.460  23.566  3.3663 26.637  3.1066 -3.071543      4.580716 
1 1 1 -13 17 15 o 14.079  3.0009 50.407    23.508  75.127    32.543  23.432    33.995  16.864  4.0892 11.293  4.3932 5.570048       6.001822 
1 1 1 -13 17 16 o 18.815  3.3909 90.480    28.533  78.783    33.963  118.541   52.606  17.124  4.1928 20.507  5.3305 -3.382326      6.781898 
1 1 1 -13 17 17 o 24.497  2.3110 152.590   26.991  156.260   38.291  148.966   38.052  24.805  3.2373 24.190  3.2988 0.6142063      4.621924 
1 1 1 -13 17 18 f 10.287  2.9913 5.6787    23.862  41.723    39.805  -14.5404  29.813  12.816  4.8102 7.7582  3.5571 5.058073       5.982539 
1 1 1 -13 17 19 o 9.3966  2.7762 11.821    21.064  20.173    29.079  2.6018    30.552  10.015  4.0106 8.7784  3.8398 1.236401       5.552375 
1 1 1 -13 17 20 o 10.684  2.9686 26.038    22.080  14.089    28.585  43.716    34.767  9.2170  3.8634 12.152  4.5083 -2.934769      5.937212 
1 1 1 -13 17 21 o 7.9771  2.5076 2.4455    19.255  -3.5281   27.812  7.9437    26.683  7.6531  3.4808 8.3011  3.6106 -0.6480670     5.015235 
1 1 1 -13 18 1  o 24.205  2.4006 145.108   27.571  127.891   38.690  162.872   39.299  22.697  3.5748 25.714  3.2051 -3.016750      4.801217 
1 1 1 -13 18 2  o 15.750  3.1404 64.357    24.675  70.501    34.883  58.204    34.908  16.449  4.3723 15.051  4.5091 1.397883       6.280850 
1 1 1 -13 18 3  o 16.907  2.6973 70.815    24.697  131.150   35.447  13.897    34.428  23.134  3.2133 10.680  4.3332 12.45328       5.394602 
1 1 1 -13 18 4  o 29.124  2.1065 207.576   29.136  192.183   41.967  221.900   40.482  28.042  3.1385 30.205  2.8106 -2.163311      4.213017 
1 1 1 -13 18 5  o 12.865  2.9846 30.025    23.974  70.982    35.933  -2.8357   32.186  16.568  4.4527 9.1629  3.9755 7.404846       5.969140 
1 1 1 -13 18 6  o 15.145  3.6985 52.745    30.021  56.787    57.541  51.233    35.191  15.930  5.8184 14.360  4.5675 1.569422       7.397049 
1 1 1 -13 18 7  o 17.091  3.7534 67.922    34.587  109.932   54.654  39.858    44.670  20.383  5.4971 13.800  5.1121 6.583561       7.506737 
1 1 1 -13 18 8  o 16.564  3.7957 69.665    34.101  60.180    54.600  75.732    43.665  16.029  5.6915 17.100  5.0235 -1.071665      7.591332 
1 1 1 -13 18 9  o 21.766  3.3795 122.032   37.341  205.317   54.143  46.484    51.567  28.774  3.9460 14.759  5.4876 14.01514       6.759043 
1 1 1 -13 18 10 o 14.518  3.4442 44.690    28.166  77.798    46.463  25.455    35.416  17.275  5.2082 11.760  4.5084 5.514487       6.888498 
1 1 1 -13 18 11 o 16.512  3.0284 70.575    24.470  52.475    34.003  90.018    35.243  14.380  4.4784 18.644  4.0777 -4.263824      6.056716 
1 1 1 -13 18 12 o 32.217  1.9994 254.136   30.396  208.824   42.106  303.447   43.924  29.155  3.0287 35.279  2.6110 -6.123936      3.998789 
1 1 1 -13 18 13 o 24.264  2.4817 149.484   27.638  122.472   39.000  176.735   39.172  21.772  3.8997 26.756  3.0703 -4.983307      4.963322 
1 1 1 -13 18 14 o 22.805  2.9633 124.431   30.563  195.686   51.510  85.717    37.968  27.744  3.8936 17.866  4.4682 9.877377       5.926613 
1 1 1 -13 18 15 o 14.670  3.4718 56.862    27.790  52.330    48.454  59.084    33.923  14.516  5.3336 14.823  4.4460 -0.3068542     6.943686 
1 1 1 -13 18 16 o 7.4094  2.4109 -22.6206  20.361  -43.6897  28.927  -1.9323   28.665  6.3475  3.0773 8.4713  3.7120 -2.123758      4.821748 
1 1 1 -13 18 17 o 33.873  2.0030 290.733   32.353  289.015   45.546  292.484   45.965  33.776  2.8279 33.971  2.8375 -0.1953125     4.006098 
1 1 1 -13 18 18 o 10.801  2.9757 26.391    22.244  19.567    31.498  33.179    31.416  10.183  4.1398 11.419  4.2758 -1.235695      5.951483 
1 1 1 -13 18 19 o 10.217  2.9096 23.150    21.835  18.396    30.607  28.076    31.159  9.7815  4.0402 10.653  4.1882 -0.8713245     5.819270 
1 1 1 -13 18 20 o 9.8645  2.8259 21.612    20.934  9.5542    28.054  36.762    31.445  8.6140  3.7244 11.115  4.2512 -2.500936      5.651874 
1 1 1 -13 19 1  o 12.297  3.0826 33.920    23.218  48.060    33.106  20.234    32.570  13.716  4.4373 10.878  4.2802 2.838180       6.165212 
1 1 1 -13 19 2  o 24.879  2.3366 155.520   27.238  125.611   39.010  183.972   38.048  22.408  3.6509 27.351  2.9173 -4.943420      4.673267 
1 1 1 -13 19 3  o 16.412  2.9981 70.467    23.670  77.478    34.046  63.908    32.930  17.196  4.1904 15.627  4.2890 1.568326       5.996241 
1 1 1 -13 19 4  o 17.278  4.2988 78.188    35.275  78.188    35.275  0.0000    0.0000  17.278  4.2988 ?       ?      ?              ?        
1 1 1 -13 19 5  o 30.885  2.0961 234.465   30.721  222.404   44.946  245.039   42.086  30.089  3.1326 31.681  2.7858 -1.591713      4.192142 
1 1 1 -13 19 6  o 9.0724  2.9321 -18.9493  24.587  -9.4271   48.348  -22.2708  28.555  10.768  4.7654 7.3773  3.4177 3.390300       5.864260 
1 1 1 -13 19 7  o 11.772  3.3247 -1.2835   30.353  56.053    49.270  -36.3551  38.534  15.307  5.4097 8.2367  3.8664 7.070642       6.649341 
1 1 1 -13 19 8  o 31.038  2.8743 239.447   42.334  274.253   62.995  210.785   57.166  33.105  3.9905 28.972  4.1379 4.133772       5.748598 
1 1 1 -13 19 9  o 31.224  2.8722 244.392   42.713  261.218   61.927  229.124   58.990  32.261  4.0255 30.187  4.0981 2.074213       5.744441 
1 1 1 -13 19 10 o 9.6927  2.9384 -12.9968  24.746  26.784    40.959  -35.8645  31.055  12.274  4.8091 7.1111  3.3778 5.163113       5.876808 
1 1 1 -13 19 11 o 12.711  3.0941 38.475    23.082  48.217    31.956  27.847    33.377  13.740  4.3506 11.682  4.4007 2.058686       6.188231 
1 1 1 -13 19 12 o 14.989  3.0742 59.396    23.267  57.313    33.378  61.365    32.452  14.753  4.4068 15.225  4.2875 -0.4717941     6.148387 
1 1 1 -13 19 13 o 25.909  2.2373 168.522   27.462  187.179   38.508  149.214   39.175  27.456  2.9412 24.362  3.3722 3.093985       4.474641 
1 1 1 -13 19 14 o 15.224  3.0646 62.080    23.849  45.044    32.971  80.773    34.538  13.196  4.4351 17.252  4.2306 -4.056177      6.129286 
1 1 1 -13 19 15 o 12.152  3.6011 21.371    35.086  15.175    48.096  28.420    51.296  11.626  4.9485 12.678  5.2329 -1.051932      7.202137 
1 1 1 -13 19 16 o 21.920  2.4144 125.275   25.202  124.842   34.752  125.755   36.602  21.930  3.3233 21.910  3.5032 0.1916504E-01  4.828773 
1 1 1 -13 19 17 f 20.124  2.6890 112.680   24.857  112.848   34.956  112.508   35.353  20.160  3.7749 20.088  3.8304 0.7193947E-01  5.377922 
1 1 1 -13 19 18 o 8.3483  2.5295 -7.7306   20.228  -40.5046  28.002  28.037    29.253  6.1283  2.9839 10.568  4.0853 -4.439985      5.058991 
1 1 1 -13 19 19 o 7.5102  2.4429 -9.7052   20.216  -18.2179  28.187  -0.6873   29.011  6.9762  3.2848 8.0442  3.6167 -1.068060      4.885717 
1 1 1 -13 20 1  o 10.998  3.0815 21.083    24.215  13.432    35.322  27.867    33.260  10.485  4.3362 11.511  4.3795 -1.026301      6.162988 
1 1 1 -13 20 2  o 13.859  2.8806 42.642    24.710  -4.8631   34.778  91.069    35.114  9.2075  4.0600 18.510  4.0874 -9.302654      5.761102 
1 1 1 -13 20 3  f 16.121  3.0832 69.681    24.643  54.791    35.332  83.786    34.389  14.471  4.5739 17.772  4.1355 -3.301328      6.166303 
1 1 1 -13 20 4  o 21.484  2.6354 117.684   26.354  130.320   38.037  106.020   36.547  22.811  3.4969 20.156  3.9437 2.654467       5.270742 
1 1 1 -13 20 5  o 27.243  2.2898 184.290   29.744  187.631   42.289  181.018   41.844  27.491  3.2259 26.994  3.2507 0.4970322      4.579693 
1 1 1 -13 20 6  f 15.645  3.8252 62.346    34.482  57.127    54.539  65.821    44.505  15.439  5.6607 15.851  5.1464 -0.4123669     7.650462 
1 1 1 -13 20 7  o 10.328  3.2078 -5.7075   29.526  6.6762    48.196  -13.1473  37.356  11.523  4.9304 9.1322  4.1051 2.390895       6.415622 
1 1 1 -13 20 8  o 13.209  3.3231 23.950    31.019  80.274    45.338  -25.6140  42.531  17.242  5.1327 9.1754  4.2222 8.066993       6.646183 
1 1 1 -13 20 9  o 15.680  3.6312 64.356    31.968  47.213    46.489  79.734    44.030  14.203  5.2235 17.157  5.0457 -2.954040      7.262454 
1 1 1 -13 20 10 o 8.8482  2.8676 -23.4614  27.891  -49.7254  44.023  -5.8511   36.048  8.3601  3.9853 9.3363  4.1242 -0.9762144     5.735167 
1 1 1 -13 20 11 o 11.605  3.0777 28.930    23.058  26.544    33.103  31.178    32.136  11.420  4.3633 11.790  4.3419 -0.3702927     6.155481 
1 1 1 -13 20 12 o 18.390  2.8489 90.395    25.013  116.428   35.342  64.267    35.406  21.413  3.4612 15.368  4.5261 6.045135       5.697839 
1 1 1 -13 20 13 o 10.202  2.9002 16.999    21.635  20.619    29.496  12.784    31.829  10.424  4.0819 9.9794  4.1208 0.4448137      5.800300 
1 1 1 -13 20 14 o 15.418  2.8886 62.887    24.142  23.547    33.174  107.180   35.200  10.916  4.3119 19.920  3.8450 -9.004189      5.777258 
1 1 1 -13 20 15 o 20.794  3.8960 135.270   41.150  89.299    57.645  183.036   58.760  16.791  5.8576 24.796  5.1383 -8.004942      7.791900 
1 1 1 -13 20 16 o 9.0227  2.6364 -1.1736   20.903  34.373    30.277  -33.5488  28.895  11.444  4.2144 6.6017  3.1689 4.842040       5.272892 
1 1 1 -13 20 17 o 15.886  3.1149 77.651    24.438  71.516    33.774  84.394    35.406  15.214  4.4034 16.557  4.4068 -1.342959      6.229745 
1 1 1 -13 20 18 o 18.928  3.1365 123.854   29.060  148.841   36.677  81.712    47.631  23.033  3.3393 14.822  5.3103 8.211448       6.272935 
1 1 1 -13 21 1  o 19.028  2.9196 99.037    26.543  67.777    37.145  131.651   37.941  15.507  4.6526 22.550  3.5285 -7.042616      5.839286 
1 1 1 -13 21 2  o 11.847  3.0892 30.901    24.174  11.190    35.337  48.241    33.144  10.227  4.2916 13.467  4.4446 -3.239530      6.178365 
1 1 1 -13 21 3  o 8.4610  2.5565 -20.4699  21.854  -69.7600  31.483  25.367    30.361  5.9264  2.9389 10.996  4.1840 -5.069193      5.113048 
1 1 1 -13 21 4  o 13.681  3.1192 46.892    24.992  19.700    35.766  72.838    34.937  11.008  4.4338 16.354  4.3886 -5.346083      6.238449 
1 1 1 -13 21 5  o 16.400  3.3107 80.318    29.759  25.003    53.919  104.550   35.687  12.909  5.3497 19.892  3.9017 -6.982478      6.621359 
1 1 1 -13 21 6  o 21.406  4.9506 126.725   49.525  0.0000    0.0000  126.725   49.525  ?       ?      21.406  4.9506 ?              ?        
1 1 1 -13 21 7  o 10.945  3.2966 8.6982    30.076  10.971    44.943  6.8549    40.475  11.300  4.7959 10.591  4.5245 0.7092476      6.593261 
1 1 1 -13 21 8  o 19.992  3.6935 115.787   37.434  71.357    55.421  153.063   50.764  16.252  5.7381 23.731  4.6522 -7.479885      7.387044 
1 1 1 -13 21 9  o 9.4261  2.9456 -16.1026  28.584  -64.9972  44.747  17.603    37.152  7.8854  3.8239 10.967  4.4815 -3.081328      5.891179 
1 1 1 -13 21 10 f 12.222  3.4568 26.913    30.432  38.488    45.950  17.870    40.617  13.181  5.1132 11.262  4.6531 1.919363       6.913508 
1 1 1 -13 21 11 o 13.606  3.3883 41.035    26.000  73.572    46.885  26.585    31.244  16.091  5.2850 11.122  4.2415 4.968448       6.776565 
1 1 1 -13 21 12 o 14.954  3.0573 62.564    24.037  82.023    33.140  40.965    34.915  17.254  4.0902 12.653  4.5451 4.600967       6.114534 
1 1 1 -13 21 13 o 9.0581  2.8503 -6.7288   23.087  -15.9659  27.910  13.292    41.089  7.3882  3.4072 10.728  4.5703 -3.339822      5.700619 
1 1 1 -13 21 14 o 11.737  3.2307 33.265    25.686  36.121    32.421  28.450    42.098  11.803  4.3586 11.671  4.7700 0.1320305      6.461421 
1 1 1 -13 21 15 o 9.2325  2.9997 -20.1352  31.953  12.560    42.708  -61.7039  48.156  10.468  4.5604 7.9969  3.8980 2.471249       5.999328 
1 1 1 -13 21 16 o 8.7386  2.6572 8.1400    20.108  13.625    27.487  1.8252    29.493  9.0742  3.7949 8.4031  3.7203 0.6710587      5.314310 
1 1 1 -13 21 17 o 11.854  2.9412 43.073    21.761  59.844    29.968  24.368    31.649  13.671  4.1956 10.038  4.1230 3.632946       5.882346 
1 1 1 -13 22 1  f 10.399  2.9978 17.096    24.192  0.7347    34.284  33.323    34.143  9.1536  4.0339 11.645  4.4356 -2.491681      5.995566 
1 1 1 -13 22 2  o 11.724  3.1164 32.996    24.003  22.920    34.903  42.036    33.061  10.891  4.3825 12.556  4.4320 -1.664245      6.232896 
1 1 1 -13 22 3  f 18.080  3.0039 91.978    25.741  71.999    36.419  111.925   36.389  15.881  4.5657 20.278  3.9049 -4.396524      6.007806 
1 1 1 -13 22 4  o 7.1884  2.3880 -29.7822  21.500  -10.9594  29.217  -52.0123  31.751  7.9175  3.5880 6.4593  3.1522 1.458156       4.775990 
1 1 1 -13 22 5  o 21.404  3.3278 124.953   31.559  143.761   54.917  115.679   38.563  22.184  5.2696 20.625  4.0655 1.558653       6.655632 
1 1 1 -13 22 6  o 15.008  3.7403 62.218    34.580  37.407    53.348  80.196    45.412  13.360  5.4032 16.657  5.1735 -3.296893      7.480595 
1 1 1 -13 22 7  f 19.389  3.7773 110.520   36.176  123.555   51.909  98.211    50.442  20.547  5.2720 18.232  5.4109 2.315163       7.554585 
1 1 1 -13 22 8  o 12.965  3.6371 36.506    33.555  43.987    48.492  29.633    46.481  13.539  5.2525 12.392  5.0323 1.147004       7.274127 
1 1 1 -13 22 9  o 9.6039  3.0803 -11.4541  30.291  -15.9589  46.593  -8.1562   39.866  9.7784  4.4698 9.4295  4.2396 0.3488874      6.160564 
1 1 1 -13 22 10 o 15.999  3.6016 71.892    32.700  108.017   47.857  40.258    44.784  19.055  5.1460 12.942  5.0402 6.113228       7.203162 
1 1 1 -13 22 11 o 14.922  3.6560 65.249    31.579  64.658    48.268  65.692    41.755  14.872  5.3438 14.971  4.9910 -0.9853649E-01 7.312021 
1 1 1 -13 22 12 o 9.1175  2.7716 5.3656    21.949  -3.5071   31.056  14.221    31.025  8.4897  3.7848 9.7454  4.0499 -1.255652      5.543109 
1 1 1 -13 22 13 o 10.980  2.7999 21.496    22.173  -15.0598  31.037  59.601    31.688  7.7515  3.5812 14.209  4.3049 -6.457819      5.599777 
1 1 1 -13 22 14 o 11.663  3.2658 35.645    25.714  31.829    48.007  37.180    30.450  11.787  4.9770 11.540  4.2300 0.2470274      6.531699 
1 1 1 -13 22 15 o 25.568  3.0083 177.740   33.982  139.207   40.600  267.902   62.104  21.518  4.1067 29.619  4.3971 -8.101246      6.016563 
1 1 1 -13 22 16 o 8.6461  2.6358 9.3083    20.093  20.484    28.592  -1.5962   28.244  9.4640  3.9066 7.8282  3.5394 1.635786       5.271563 
1 1 1 -13 23 1  o 8.4613  2.6923 -8.5974   23.846  12.657    32.651  -32.8930  34.909  9.5515  4.0717 7.3711  3.5235 2.180362       5.384605 
1 1 1 -13 23 2  o 7.1143  2.3820 -29.5928  21.943  -12.5332  30.406  -48.1335  31.699  7.7849  3.5778 6.4436  3.1456 1.341353       4.763970 
1 1 1 -13 23 3  o 11.919  3.1138 37.487    23.514  30.772    32.650  44.722    33.893  11.221  4.3220 12.616  4.4837 -1.395335      6.227627 
1 1 1 -13 23 4  o 10.256  2.9537 18.049    22.867  8.7143    31.027  29.148    33.833  9.3074  3.9684 11.204  4.3760 -1.896458      5.907424 
1 1 1 -13 23 5  o 13.904  3.3675 57.383    28.080  30.843    48.694  70.606    34.371  12.242  5.0793 15.566  4.4226 -3.324715      6.734905 
1 1 1 -13 23 6  o 10.171  3.1337 1.8018    28.725  26.424    44.105  -16.3363  37.855  11.704  4.8433 8.6372  3.9778 3.066670       6.267442 
1 1 1 -13 23 7  o 11.281  3.3295 20.137    30.266  5.4767    42.203  35.660    43.428  10.243  4.4959 12.319  4.9121 -2.075818      6.659007 
1 1 1 -13 23 8  o 16.348  3.8180 83.690    34.683  91.237    49.221  76.248    48.878  17.016  5.4007 15.680  5.3981 1.335387       7.635930 
1 1 1 -13 23 9  f 10.182  3.1400 -0.8665   29.589  32.398    44.653  -26.9069  39.507  12.052  4.9176 8.3112  3.9057 3.740735       6.279942 
1 1 1 -13 23 10 o 14.157  3.6438 60.663    31.835  61.613    46.381  59.817    43.775  14.234  5.2200 14.079  5.0852 0.1545229      7.287514 
1 1 1 -13 23 11 o 8.3490  2.7296 -21.6772  26.931  -58.2504  41.824  4.2265    35.199  7.3988  3.6122 9.2992  4.0932 -1.900476      5.459133 
1 1 1 -13 23 12 o 12.514  3.3021 35.546    26.603  81.017    45.438  11.830    32.815  15.546  5.2066 9.4811  4.0628 6.064801       6.604151 
1 1 1 -13 23 13 o 16.317  3.1331 84.015    25.092  92.821    35.930  75.632    35.057  17.247  4.3650 15.387  4.4957 1.860333       6.266146 
1 1 1 -13 23 14 o 12.440  3.1963 52.001    26.326  22.151    47.606  65.149    31.596  10.695  4.7312 14.185  4.2990 -3.489720      6.392644 
1 1 1 -13 24 1  o 11.400  3.1583 38.879    25.169  45.327    34.947  31.929    36.279  11.956  4.5033 10.844  4.4295 1.112345       6.316664 
1 1 1 -13 24 2  o 10.907  3.0623 31.092    23.941  21.943    32.950  41.323    34.844  10.054  4.1755 11.761  4.4806 -1.706567      6.124564 
1 1 1 -13 24 3  o 12.255  3.1770 45.120    24.633  53.737    33.930  35.516    35.819  13.112  4.4985 11.397  4.4874 1.714741       6.353955 
1 1 1 -13 24 4  o 8.6752  2.7128 1.5501    22.229  -6.6417   30.811  10.443    32.102  8.0624  3.6657 9.2881  4.0000 -1.225694      5.425590 
1 1 1 -13 24 5  o 8.7637  4.0522 -12.9694  39.861  -12.9694  39.861  0.0000    0.0000  8.7637  4.0522 ?       ?      ?              ?        
1 1 1 -13 24 6  o 10.726  4.6654 16.889    44.546  16.889    44.546  0.0000    0.0000  10.726  4.6654 ?       ?      ?              ?        
1 1 1 -13 24 7  o 9.6366  3.0369 0.3347    28.915  -19.3262  40.921  19.939    40.863  8.6050  4.0217 10.668  4.5516 -2.063189      6.073759 
1 1 1 -13 24 8  o 7.5307  2.4945 -20.9699  22.827  -5.4186   28.391  -49.4008  38.388  7.8582  3.5512 7.2031  3.5043 0.6550684      4.989087 
1 1 1 -13 24 9  o 7.0591  2.3721 -28.2953  22.112  -13.0623  28.605  -50.9149  34.856  7.4184  3.4311 6.6997  3.2766 0.7187104      4.744295 
1 1 1 -13 24 10 o 11.599  3.3559 32.182    29.628  55.976    45.655  14.872    38.941  13.155  5.0984 10.043  4.3650 3.111722       6.711767 
1 1 1 -13 24 11 o 9.8526  3.0996 7.2627    30.305  -16.8058  44.869  27.453    41.095  8.8585  4.1627 10.847  4.5938 -1.988211      6.199283 
1 1 1 -13 24 12 o 14.619  3.8934 83.711    37.095  96.996    53.745  71.626    51.262  15.508  5.6295 13.729  5.3798 1.779223       7.786771 
1 1 1 -13 25 4  o 8.5279  2.6732 4.1448    22.050  -9.1540   32.039  16.112    30.393  7.8208  3.6221 9.2349  3.9324 -1.414135      5.346307 
1 1 1 -13 25 5  o 13.178  3.6255 62.656    32.891  56.683    48.095  67.904    45.081  12.725  5.1359 13.632  5.1185 -0.9068508     7.250974 
1 1 1 -13 25 6  o 12.193  3.4764 48.173    31.519  36.772    46.056  58.216    43.227  11.443  4.8557 12.943  4.9763 -1.499329      6.952768 
1 1 1 -13 25 7  o 10.045  3.0611 18.340    25.403  10.807    31.373  32.683    43.289  8.9894  3.9126 11.101  4.7089 -2.111968      6.122264 
1 1 1 -13 25 8  o 10.113  2.8549 24.314    21.801  6.1885    30.966  42.129    30.699  8.6232  3.8152 11.603  4.2481 -2.979689      5.709833 
1 1 1 -13 25 9  o 9.5622  2.8004 21.102    20.807  22.444    30.861  19.984    28.172  9.7422  4.0431 9.3822  3.8758 0.3599081      5.600724 
1 1 1 -12 0  1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -12 0  2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -12 0  3  o 37.631  2.9900 351.073   51.883  330.732   72.716  372.167   74.051  36.438  4.3485 38.823  4.1050 -0.000000      0.000000 
1 1 1 -12 0  4  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -12 0  5  o 13.310  4.0329 53.728    35.346  104.146   47.032  -11.6975  53.577  18.493  6.0249 8.1263  5.3628 -0.000000      0.000000 
1 1 1 -12 0  6  o 11.531  4.5003 42.262    35.832  32.543    47.270  55.389    54.938  10.392  5.9725 12.669  6.7335 -0.000000      0.000000 
1 1 1 -12 0  7  o 6.6968  3.2218 -27.4905  31.817  -12.0452  43.158  -45.8786  47.090  7.1661  4.7568 6.2276  4.3464 -0.000000      0.000000 
1 1 1 -12 0  8  o 115.683 2.5455 3204.04   140.037 3349.81   200.694 3065.73   195.492 118.258 3.5663 113.108 3.6330 -0.000000      0.000000 
1 1 1 -12 0  9  o 58.179  2.3855 816.385   65.652  842.840   93.540  790.701   92.166  59.123  3.3423 57.235  3.4046 -0.000000      0.000000 
1 1 1 -12 0  10 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -12 0  11 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -12 0  12 o 22.435  3.9701 144.282   36.879  104.588   51.902  184.758   52.411  18.137  6.5467 26.732  4.4930 -0.000000      0.000000 
1 1 1 -12 0  13 o 40.292  2.5474 396.714   47.739  403.711   71.860  391.186   63.870  40.559  3.7916 40.024  3.4031 -0.000000      0.000000 
1 1 1 -12 0  14 o 23.320  3.9602 149.529   38.083  172.483   56.998  131.019   51.184  25.282  5.3787 21.357  5.8138 -0.000000      0.000000 
1 1 1 -12 0  15 o 50.167  2.4670 615.200   57.853  537.747   82.729  689.325   80.932  46.940  3.7511 53.393  3.2052 -0.000000      0.000000 
1 1 1 -12 0  16 f 18.977  4.3511 110.441   36.672  149.841   53.844  76.352    50.083  23.183  5.6196 14.771  6.6445 -0.000000      0.000000 
1 1 1 -12 0  17 o 99.684  2.4612 2390.35   116.624 2483.28   166.923 2301.72   163.010 101.590 3.4548 97.779  3.5064 -0.000000      0.000000 
1 1 1 -12 0  18 o 26.475  3.5595 186.472   39.986  204.385   56.769  168.834   56.331  28.070  4.6165 24.879  5.4192 -0.000000      0.000000 
1 1 1 -12 0  19 o 58.476  2.4102 828.255   66.600  886.018   96.337  775.375   92.175  60.457  3.3655 56.494  3.4511 -0.000000      0.000000 
1 1 1 -12 0  20 o 35.687  4.1818 319.982   68.608  0.0000    0.0000  319.982   68.608  35.687  4.1818 35.687  4.1818 -0.000000      0.000000 
1 1 1 -12 0  21 o 66.317  2.3807 1069.68   74.801  1102.09   105.363 1036.74   106.212 67.364  3.2981 65.271  3.4342 -0.000000      0.000000 
1 1 1 -12 0  22 o 61.468  2.3958 923.321   69.708  891.123   97.338  957.219   99.876  60.350  3.4072 62.585  3.3689 -0.000000      0.000000 
1 1 1 -12 0  23 o 10.050  4.0264 34.895    30.142  42.089    40.850  26.297    44.658  10.683  5.7648 9.4174  5.6226 -0.000000      0.000000 
1 1 1 -12 0  24 o 19.649  4.2166 119.842   33.971  111.953   43.845  131.691   53.735  19.051  5.5584 20.248  6.3421 -0.000000      0.000000 
1 1 1 -12 0  25 o 13.171  4.4121 69.595    31.173  70.006    39.195  68.888    51.427  13.588  5.8733 12.753  6.5858 -0.000000      0.000000 
1 1 1 -12 0  26 o 33.131  2.9275 297.158   43.792  255.725   58.550  349.769   65.976  30.304  4.3022 35.959  3.9714 -0.000000      0.000000 
1 1 1 -12 1  1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -12 1  2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -12 1  3  o 83.858  3.3526 1682.56   134.062 1682.56   134.062 0.0000    0.0000  83.858  3.3526 ?       ?      ?              ?        
1 1 1 -12 1  4  o 95.503  2.4263 2178.49   110.494 0.0000    0.0000  2178.49   110.494 ?       ?      95.503  2.4263 ?              ?        
1 1 1 -12 1  5  o 29.042  2.1698 201.564   30.040  195.266   42.018  208.149   42.965  28.578  3.0833 29.507  3.0536 -0.9284554     4.339509 
1 1 1 -12 1  6  o 80.308  1.6585 1540.12   63.505  1507.19   89.533  1573.45   90.088  79.443  2.3635 81.173  2.3274 -1.729523      3.317059 
1 1 1 -12 1  7  o 21.024  2.7697 108.408   27.059  94.675    38.608  121.666   37.935  19.499  4.2704 22.548  3.5281 -3.049324      5.539349 
1 1 1 -12 1  8  o 78.720  1.6512 1479.91   61.981  1488.11   87.683  1471.71   87.625  78.938  2.3294 78.501  2.3408 0.4369125      3.302366 
1 1 1 -12 1  9  o 70.455  1.9936 1166.01   63.298  1248.54   110.842 1126.07   77.108  72.246  3.2174 68.664  2.3550 3.582550       3.987197 
1 1 1 -12 1  10 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -12 1  11 o 78.282  3.2936 1466.98   122.946 1466.98   122.946 0.0000    0.0000  78.282  3.2936 ?       ?      ?              ?        
1 1 1 -12 1  12 o 46.451  1.7444 515.671   38.635  522.921   55.098  508.657   54.191  46.772  2.4704 46.130  2.4635 0.6420364      3.488806 
1 1 1 -12 1  13 o 97.708  1.7107 2282.47   79.701  2243.18   112.217 2322.46   113.220 96.859  2.4296 98.558  2.4091 -1.699242      3.421495 
1 1 1 -12 1  14 o 34.583  1.8712 287.080   30.772  303.735   42.855  269.352   44.212  35.628  2.5225 33.539  2.7645 2.089199       3.742356 
1 1 1 -12 1  15 o 54.681  1.6634 715.576   43.370  710.768   61.530  720.323   61.140  54.497  2.3677 54.864  2.3370 -0.3677635     3.326823 
1 1 1 -12 1  16 o 69.189  1.6540 1146.36   54.567  1129.83   76.893  1163.12   77.449  68.685  2.3477 69.692  2.3305 -1.007011      3.308012 
1 1 1 -12 1  17 o 50.256  1.6858 605.319   40.391  589.101   56.614  622.132   57.643  49.570  2.3951 50.943  2.3729 -1.373322      3.371529 
1 1 1 -12 1  18 o 43.407  1.7302 453.229   35.734  481.990   50.151  423.569   50.929  44.821  2.3465 41.994  2.5433 2.826996       3.460415 
1 1 1 -12 1  19 o 37.448  1.8895 338.650   33.549  296.482   47.325  381.248   47.566  35.076  2.8294 39.821  2.5050 -4.745094      3.778981 
1 1 1 -12 1  20 o 39.736  3.6975 384.909   70.060  384.909   70.060  0.0000    0.0000  39.736  3.6975 ?       ?      ?              ?        
1 1 1 -12 1  21 o 41.601  1.7955 418.416   35.609  423.630   50.015  413.055   50.709  41.872  2.5049 41.331  2.5729 0.5409851      3.590918 
1 1 1 -12 1  22 f 47.242  1.7182 541.489   38.632  584.908   55.056  499.372   54.223  49.134  2.3498 45.349  2.5074 3.784580       3.436425 
1 1 1 -12 1  23 o 22.468  2.4269 128.177   25.214  111.408   35.675  144.915   35.641  20.756  3.7421 24.180  3.0911 -3.424311      4.853721 
1 1 1 -12 1  24 o 26.426  2.0846 175.194   26.267  171.887   36.973  178.564   37.323  26.168  2.9630 26.685  2.9331 -0.5168991     4.169256 
1 1 1 -12 1  25 o 19.776  2.6225 106.480   24.077  122.040   34.011  90.851    34.088  21.596  3.3027 17.956  4.0746 3.639753       5.245028 
1 1 1 -12 1  26 o 11.025  2.9075 33.251    20.712  39.896    28.837  26.170    29.767  11.705  4.1384 10.345  4.0851 1.360765       5.814972 
1 1 1 -12 2  1  o 37.656  3.9309 340.013   70.585  340.013   70.585  0.0000    0.0000  37.656  3.9309 ?       ?      ?              ?        
1 1 1 -12 2  2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -12 2  3  o 50.224  3.5164 603.779   84.214  603.779   84.214  0.0000    0.0000  50.224  3.5164 ?       ?      ?              ?        
1 1 1 -12 2  4  o 82.652  1.6819 1631.88   66.277  1609.97   94.224  1653.33   93.242  82.101  2.4068 83.203  2.3501 -1.101715      3.363858 
1 1 1 -12 2  5  o 53.997  2.4197 696.375   62.303  696.375   62.303  0.0000    0.0000  53.997  2.4197 ?       ?      ?              ?        
1 1 1 -12 2  6  o 23.907  2.4709 136.761   28.168  137.306   39.838  136.216   39.834  23.955  3.4876 23.859  3.5012 0.9555435E-01  4.941797 
1 1 1 -12 2  7  o 90.336  1.6859 1948.41   72.600  1882.42   101.798 2016.72   103.568 88.779  2.4046 91.894  2.3635 -3.114983      3.371725 
1 1 1 -12 2  8  o 89.968  1.6802 1933.16   72.075  1974.29   102.256 1892.56   101.604 90.920  2.3586 89.016  2.3937 1.904060       3.360434 
1 1 1 -12 2  9  o 86.190  2.0343 1749.07   78.941  1856.62   138.234 1697.02   96.163  88.091  3.2908 84.288  2.3925 3.802307       4.068615 
1 1 1 -12 2  10 f 79.897  3.4072 1528.08   129.810 1528.08   129.810 0.0000    0.0000  79.897  3.4072 ?       ?      ?              ?        
1 1 1 -12 2  11 o 27.887  3.1467 190.058   40.477  157.949   56.422  224.108   58.101  25.208  4.8702 30.567  3.9861 -5.359278      6.293465 
1 1 1 -12 2  12 o 62.589  1.6566 936.169   49.443  940.373   70.026  931.989   69.819  62.729  2.3411 62.448  2.3446 0.2804985      3.313277 
1 1 1 -12 2  13 o 50.571  1.6794 611.739   40.465  641.879   57.310  581.774   57.143  51.818  2.3194 49.325  2.4295 2.492058       3.358835 
1 1 1 -12 2  14 o 41.541  1.7505 413.691   34.478  470.236   49.232  359.270   48.299  44.341  2.3284 38.742  2.6144 5.599018       3.500952 
1 1 1 -12 2  15 o 32.275  2.0065 249.645   30.875  255.533   44.122  243.994   43.219  32.648  2.8341 31.902  2.8411 0.7460995      4.012962 
1 1 1 -12 2  16 o 31.702  1.9262 241.293   29.041  219.703   40.812  263.438   41.334  30.256  2.8288 33.147  2.6150 -2.890678      3.852307 
1 1 1 -12 2  17 o 76.123  1.6581 1389.69   60.155  1440.83   84.960  1338.28   85.184  77.537  2.2979 74.710  2.3911 2.826271       3.316257 
1 1 1 -12 2  18 o 13.957  3.0104 47.258    22.308  59.627    31.228  34.369    31.877  15.401  4.1559 12.512  4.3564 2.889719       6.020793 
1 1 1 -12 2  19 o 15.477  3.1069 59.810    24.159  70.095    34.690  50.123    33.666  16.631  4.3314 14.324  4.4554 2.306122       6.213787 
1 1 1 -12 2  20 o 18.350  3.7414 84.915    35.045  107.204   50.826  64.714    48.387  20.367  5.2117 16.332  5.3693 4.035212       7.482732 
1 1 1 -12 2  21 o 17.104  2.9377 74.317    23.737  63.442    32.104  87.431    35.255  15.736  4.2001 18.473  4.1084 -2.737304      5.875366 
1 1 1 -12 2  22 o 8.6076  2.6085 -4.6528   20.071  13.542    28.254  -23.1893  28.518  9.8915  3.9561 7.3238  3.4008 2.567659       5.216907 
1 1 1 -12 2  23 o 7.8854  2.4982 -10.3693  19.538  -17.7026  27.962  -3.3736   27.311  7.4773  3.4344 8.2936  3.6290 -0.8162136     4.996494 
1 1 1 -12 2  24 o 13.308  3.3359 38.376    24.500  67.851    46.417  26.993    28.846  15.613  5.2622 11.003  4.1016 4.610467       6.671888 
1 1 1 -12 2  25 o 15.062  3.2362 64.462    24.756  77.471    40.188  56.507    31.426  16.078  4.8430 14.047  4.2940 2.030300       6.472490 
1 1 1 -12 2  26 o 23.545  2.2879 150.962   25.654  141.564   35.918  160.748   36.652  22.725  3.3146 24.365  3.1546 -1.640865      4.575857 
1 1 1 -12 3  1  o 71.560  3.2914 1226.00   112.315 1226.00   112.315 0.0000    0.0000  71.560  3.2914 ?       ?      ?              ?        
1 1 1 -12 3  2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -12 3  3  o 74.982  3.3180 1345.35   118.636 1345.35   118.636 0.0000    0.0000  74.982  3.3180 ?       ?      ?              ?        
1 1 1 -12 3  4  o 62.612  2.4028 936.385   71.739  936.385   71.739  0.0000    0.0000  62.612  2.4028 ?       ?      ?              ?        
1 1 1 -12 3  5  o 48.594  1.7501 564.121   40.550  558.638   57.542  569.530   57.153  48.359  2.4953 48.830  2.4546 -0.4706841     3.500222 
1 1 1 -12 3  6  o 108.782 1.7635 2826.73   91.475  2787.27   129.135 2866.46   129.595 108.019 2.5071 109.545 2.4809 -1.525787      3.527086 
1 1 1 -12 3  7  o 59.716  1.6625 851.632   47.339  841.991   66.694  861.421   67.204  59.376  2.3556 60.057  2.3467 -0.6815491     3.324993 
1 1 1 -12 3  8  o 76.634  1.6464 1402.52   60.161  1414.37   85.510  1390.92   84.658  76.954  2.3302 76.314  2.3264 0.6404266      3.292740 
1 1 1 -12 3  9  o 41.106  2.6234 403.044   51.114  469.243   74.748  344.903   70.051  44.271  3.5408 37.940  3.8720 6.331451       5.246864 
1 1 1 -12 3  10 o 134.921 3.8858 4363.52   250.001 4363.52   250.001 0.0000    0.0000  134.921 3.8858 ?       ?      ?              ?        
1 1 1 -12 3  11 o 74.851  2.3314 1341.54   83.191  1343.39   116.309 1339.62   119.039 74.908  3.2561 74.795  3.3376 0.1129684      4.662850 
1 1 1 -12 3  12 f 36.793  1.9109 323.578   33.515  333.630   48.145  314.127   46.684  37.347  2.7034 36.239  2.7015 1.107960       3.821865 
1 1 1 -12 3  13 f 24.239  2.2327 141.135   25.702  136.430   37.717  145.213   35.118  23.854  3.3158 24.623  2.9909 -0.7686882     4.465422 
1 1 1 -12 3  14 o 57.843  1.6451 800.144   45.368  808.677   64.881  791.981   63.463  58.144  2.3401 57.543  2.3129 0.6011810      3.290182 
1 1 1 -12 3  15 o 41.024  1.8132 402.752   35.433  429.877   50.895  377.239   49.360  42.367  2.5192 39.682  2.6086 2.684921       3.626454 
1 1 1 -12 3  16 o 56.112  1.6593 754.028   44.394  740.184   62.263  768.343   63.314  55.588  2.3489 56.636  2.3444 -1.048027      3.318651 
1 1 1 -12 3  17 o 59.464  1.6414 847.267   46.520  886.123   66.485  809.997   65.114  60.803  2.2931 58.125  2.3493 2.677990       3.282865 
1 1 1 -12 3  18 o 49.889  2.0086 596.375   45.201  607.388   78.039  590.815   55.448  50.158  3.2628 49.619  2.3435 0.5396461      4.017170 
1 1 1 -12 3  19 o 43.983  2.4548 465.082   51.486  0.0000    0.0000  465.082   51.486  ?       ?      43.983  2.4548 ?              ?        
1 1 1 -12 3  20 o 65.121  2.3707 1030.25   73.594  1019.79   102.643 1041.32   105.574 64.792  3.3222 65.450  3.3827 -0.6581497     4.741301 
1 1 1 -12 3  21 o 41.789  1.7592 421.643   35.030  400.651   48.654  444.237   50.477  40.706  2.5065 42.872  2.4691 -2.165871      3.518383 
1 1 1 -12 3  22 o 41.676  1.7721 422.388   35.194  435.577   49.485  408.888   50.065  42.352  2.4503 41.000  2.5608 1.352379       3.544229 
1 1 1 -12 3  23 o 19.770  2.5502 100.260   23.447  109.173   32.852  91.005    33.474  20.909  3.2949 18.631  3.8933 2.277979       5.100357 
1 1 1 -12 3  24 o 14.640  2.9098 58.119    21.260  67.019    30.719  49.937    29.454  15.673  4.0730 13.607  4.1567 2.066531       5.819574 
1 1 1 -12 3  25 o 10.864  3.2926 12.582    29.634  1.7267    37.422  30.837    48.529  9.5283  4.2059 12.200  5.0671 -2.671653      6.585244 
1 1 1 -12 3  26 o 8.5351  2.7071 1.2530    21.773  -5.9630   38.915  4.5414    26.270  8.8781  4.0681 8.1922  3.5726 0.6859188      5.414124 
1 1 1 -12 4  1  o 23.323  5.0891 136.046   55.008  136.046   55.008  0.0000    0.0000  23.323  5.0891 ?       ?      ?              ?        
1 1 1 -12 4  2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -12 4  3  o 71.086  3.3084 1209.32   112.147 1209.32   112.147 0.0000    0.0000  71.086  3.3084 ?       ?      ?              ?        
1 1 1 -12 4  4  o 42.888  1.8555 439.568   37.786  439.324   56.071  439.771   51.144  42.873  2.7426 42.904  2.4998 -0.3067398E-01 3.710968 
1 1 1 -12 4  5  o 74.199  2.3516 1314.94   83.203  0.0000    0.0000  1314.94   83.203  ?       ?      74.199  2.3516 ?              ?        
1 1 1 -12 4  6  o 96.928  1.7178 2244.18   79.374  2176.68   111.840 2312.69   112.669 95.457  2.4570 98.398  2.4012 -2.941277      3.435518 
1 1 1 -12 4  7  o 72.534  1.6465 1256.31   56.931  1214.60   79.944  1299.23   81.093  71.311  2.3510 73.756  2.3057 -2.444939      3.292901 
1 1 1 -12 4  8  o 47.177  2.1178 537.662   44.813  515.943   77.119  548.734   55.063  46.426  3.4835 47.928  2.4093 -1.502274      4.235529 
1 1 1 -12 4  9  o 114.888 2.5529 3154.79   139.705 3355.27   202.562 2972.92   192.935 118.365 3.5888 111.411 3.6316 6.954079       5.105712 
1 1 1 -12 4  10 o 25.624  3.4811 169.275   40.665  111.776   60.510  216.633   54.915  21.187  5.8135 30.061  3.8309 -8.873796      6.962244 
1 1 1 -12 4  11 o 21.506  3.7333 115.786   37.863  114.913   51.003  116.858   56.512  21.418  5.0722 21.594  5.4792 -0.1765137     7.466539 
1 1 1 -12 4  12 o 49.925  2.0332 594.075   45.904  604.345   78.867  588.814   56.452  50.221  3.2933 49.630  2.3854 0.5906677      4.066448 
1 1 1 -12 4  13 o 15.228  3.3778 56.363    27.073  42.356    45.959  63.807    33.504  14.447  5.2117 16.009  4.2983 -1.561397      6.755525 
1 1 1 -12 4  14 o 52.277  1.6825 653.609   41.932  665.552   60.136  642.308   58.500  52.740  2.3912 51.813  2.3677 0.9273491      3.365094 
1 1 1 -12 4  15 o 74.904  1.6466 1342.39   58.798  1376.66   84.267  1309.88   82.081  75.835  2.3303 73.973  2.3270 1.861778       3.293159 
1 1 1 -12 4  16 o 41.208  1.7909 407.040   35.185  401.994   49.161  412.339   50.379  40.948  2.5177 41.468  2.5477 -0.5207329     3.581875 
1 1 1 -12 4  17 o 17.929  2.8199 81.039    23.555  68.626    33.199  93.622    33.425  16.502  4.2064 19.356  3.7569 -2.854244      5.639866 
1 1 1 -12 4  18 o 66.416  1.6455 1058.65   52.110  1062.30   73.382  1054.94   74.012  66.534  2.3129 66.298  2.3411 0.2358704      3.290966 
1 1 1 -12 4  19 o 34.167  2.3989 284.754   36.770  277.292   63.399  288.536   45.137  33.731  3.9416 34.603  2.7355 -0.8724594     4.797827 
1 1 1 -12 4  20 o 11.313  3.3344 3.5849    30.978  26.991    43.868  -19.6970  43.752  12.801  4.9876 9.8243  4.4269 2.976659       6.668851 
1 1 1 -12 4  21 o 27.547  2.0711 184.954   26.917  152.072   37.450  220.096   38.716  24.967  3.1456 30.127  2.6949 -5.160448      4.142140 
1 1 1 -12 4  22 o 24.353  2.2218 146.266   25.696  160.950   36.321  131.551   36.358  25.620  2.9731 23.087  3.3025 2.532339       4.443642 
1 1 1 -12 4  23 o 20.696  2.5300 110.038   24.176  91.933    33.982  128.593   34.402  18.685  3.9381 22.707  3.1772 -4.021547      5.059986 
1 1 1 -12 4  24 o 17.182  2.8082 80.358    22.605  71.022    31.806  89.886    32.132  16.079  4.1274 18.285  3.8089 -2.205839      5.616371 
1 1 1 -12 4  25 o 19.152  3.7898 114.799   35.560  104.371   46.334  129.745   55.469  18.310  5.1115 19.994  5.5967 -1.683771      7.579668 
1 1 1 -12 4  26 o 7.0151  2.3436 -23.0750  21.053  -53.3194  35.602  -6.8130   26.106  6.6565  3.2670 7.3736  3.3609 -0.7171388     4.687120 
1 1 1 -12 5  1  o 11.911  5.0733 -0.0449   50.615  -0.0449   50.615  0.0000    0.0000  11.911  5.0733 ?       ?      ?              ?        
1 1 1 -12 5  2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -12 5  3  o 92.255  2.3912 2038.27   105.155 1981.00   149.064 2095.00   148.360 90.959  3.4367 93.552  3.3257 -2.593330      4.782413 
1 1 1 -12 5  4  o 58.826  2.0056 771.801   53.138  999.286   96.127  671.696   63.767  64.632  3.1190 53.020  2.5222 11.61193       4.011208 
1 1 1 -12 5  5  o 70.825  2.1217 1240.86   66.424  1084.50   114.423 1320.33   81.577  67.300  3.5655 74.350  2.3009 -7.049927      4.243444 
1 1 1 -12 5  6  o 22.951  3.3713 155.985   33.706  64.882    61.689  194.758   40.245  17.362  6.0594 28.539  2.9572 -11.17744      6.742534 
1 1 1 -12 5  7  o 58.393  1.6912 815.420   46.716  685.975   64.958  954.097   67.234  53.581  2.5424 63.206  2.2307 -9.625340      3.382305 
1 1 1 -12 5  8  o 37.084  2.6140 371.107   40.407  227.935   67.999  449.256   50.238  30.805  4.6291 43.364  2.4296 -12.55866      5.227968 
1 1 1 -12 5  9  o 86.887  2.3833 1806.64   98.699  1831.90   142.114 1783.11   137.180 87.469  3.4072 86.305  3.3333 1.164635       4.766544 
1 1 1 -12 5  10 o 64.260  2.0611 1016.39   59.321  1079.45   73.675  900.148   100.029 67.216  2.2986 61.303  3.4218 5.913059       4.122205 
1 1 1 -12 5  11 o 18.506  3.6752 84.590    33.877  95.147    48.563  74.583    47.282  19.516  5.1452 17.495  5.2492 2.020378       7.350349 
1 1 1 -12 5  12 o 65.194  2.0127 1027.56   59.383  984.495   100.297 1050.80   73.687  64.089  3.2818 66.299  2.3308 -2.209396      4.025313 
1 1 1 -12 5  13 o 40.225  1.8132 387.919   34.655  427.820   49.195  348.616   48.825  42.289  2.4396 38.161  2.6831 4.128147       3.626384 
1 1 1 -12 5  14 o 36.583  1.8593 319.265   32.310  361.519   47.205  282.020   44.318  38.857  2.5476 34.310  2.7088 4.546707       3.718618 
1 1 1 -12 5  15 o 35.918  1.9139 309.830   32.726  296.633   46.939  322.314   45.652  35.165  2.7992 36.670  2.6107 -1.505070      3.827726 
1 1 1 -12 5  16 o 42.472  1.7318 432.464   35.066  443.727   49.738  421.333   49.446  43.024  2.4244 41.920  2.4736 1.104355       3.463547 
1 1 1 -12 5  17 o 60.125  1.6422 866.249   47.048  915.343   67.487  819.828   65.623  61.786  2.2906 58.464  2.3539 3.321644       3.284462 
1 1 1 -12 5  18 o 46.407  1.7007 517.276   37.628  521.817   52.837  512.602   53.598  46.618  2.3769 46.196  2.4331 0.4212036      3.401393 
1 1 1 -12 5  19 f 65.359  2.3653 1034.50   73.683  1074.89   105.985 996.715   102.509 66.595  3.3375 64.123  3.3525 2.472023       4.730570 
1 1 1 -12 5  20 o 25.549  2.8069 162.559   31.725  163.005   39.425  161.738   53.439  25.902  3.1919 25.196  4.6180 0.7063847      5.613728 
1 1 1 -12 5  21 o 25.970  2.1650 164.201   26.782  155.199   36.947  174.167   38.877  25.220  3.0723 26.721  3.0511 -1.501003      4.329916 
1 1 1 -12 5  22 o 29.182  2.0153 208.536   28.016  221.450   40.125  196.250   39.136  30.077  2.7977 28.286  2.9015 1.790779       4.030576 
1 1 1 -12 5  23 o 33.159  1.9405 271.605   30.600  245.985   42.708  298.629   43.863  31.510  2.8424 34.808  2.6427 -3.297295      3.881079 
1 1 1 -12 5  24 o 12.691  2.7534 40.314    21.167  70.616    28.975  5.6333    30.997  16.115  3.8274 9.2678  3.9594 6.847359       5.506893 
1 1 1 -12 5  25 o 21.520  4.6620 138.361   46.458  138.361   46.458  0.0000    0.0000  21.520  4.6620 ?       ?      ?              ?        
1 1 1 -12 5  26 o 14.219  3.5069 70.585    30.008  54.080    43.696  85.315    41.281  12.760  4.9761 15.679  4.9427 -2.918259      7.013737 
1 1 1 -12 6  1  o 26.187  5.3044 171.407   63.967  171.407   63.967  0.0000    0.0000  26.187  5.3044 ?       ?      ?              ?        
1 1 1 -12 6  2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -12 6  3  o 53.017  2.3898 679.784   59.679  564.534   85.125  791.182   83.690  48.533  3.6782 57.502  3.0522 -8.968868      4.779642 
1 1 1 -12 6  4  o 37.446  2.3551 335.810   39.309  335.312   69.174  336.047   47.771  37.398  3.8789 37.493  2.6720 -0.9521484E-01 4.710141 
1 1 1 -12 6  5  o 53.648  2.4451 687.675   62.550  687.675   62.550  0.0000    0.0000  53.648  2.4451 ?       ?      ?              ?        
1 1 1 -12 6  6  o 81.783  1.6730 1597.49   65.235  1631.44   93.037  1564.65   91.494  82.638  2.3610 80.928  2.3709 1.709854       3.345942 
1 1 1 -12 6  7  o 81.321  2.0213 1572.21   74.137  1609.41   128.266 1553.55   90.850  82.001  3.2803 80.640  2.3626 1.360939       4.042525 
1 1 1 -12 6  8  o 43.220  2.4512 447.577   50.477  468.555   71.415  426.634   71.357  44.237  3.3855 42.203  3.5458 2.033909       4.902474 
1 1 1 -12 6  9  o 80.067  2.3492 1533.31   89.639  1588.74   129.529 1482.35   124.177 81.453  3.3349 78.681  3.3097 2.771835       4.698453 
1 1 1 -12 6  10 o 76.819  1.6526 1410.21   60.535  1423.17   85.827  1397.39   85.393  77.171  2.3323 76.468  2.3419 0.7029648      3.305146 
1 1 1 -12 6  11 o 57.370  2.3375 790.379   63.800  821.529   88.467  756.621   92.096  58.562  3.1680 56.178  3.4379 2.384403       4.674932 
1 1 1 -12 6  12 o 62.958  2.3328 953.229   69.825  1006.43   97.017  896.052   100.573 64.802  3.1396 61.113  3.4512 3.689781       4.665602 
1 1 1 -12 6  13 o 53.247  1.6564 678.246   42.049  677.143   59.979  679.313   58.967  53.202  2.3642 53.291  2.3205 -0.8848953E-01 3.312709 
1 1 1 -12 6  14 o 37.352  1.8207 334.918   32.358  317.095   46.445  351.730   45.107  36.377  2.6775 38.327  2.4681 -1.949596      3.641474 
1 1 1 -12 6  15 o 38.707  1.8191 360.032   33.485  343.559   48.432  375.115   46.346  37.847  2.6836 39.566  2.4564 -1.718971      3.638113 
1 1 1 -12 6  16 o 41.679  1.7220 416.444   34.212  412.076   47.657  421.090   49.144  41.456  2.4108 41.902  2.4595 -0.4461594     3.443980 
1 1 1 -12 6  17 o 41.268  1.7413 408.805   34.254  423.848   48.726  394.106   48.165  42.022  2.4316 40.514  2.4931 1.508076       3.482581 
1 1 1 -12 6  18 o 42.928  1.7350 442.610   35.489  467.410   50.762  418.897   49.636  44.109  2.4134 41.747  2.4934 2.362370       3.470092 
1 1 1 -12 6  19 o 29.652  2.9651 215.509   41.849  213.712   60.877  217.119   57.625  29.509  4.3263 29.795  4.0558 -0.2857647     5.930150 
1 1 1 -12 6  20 o 25.616  2.6532 157.404   31.267  148.430   38.900  173.787   52.556  24.684  3.3048 26.547  4.1517 -1.862925      5.306392 
1 1 1 -12 6  21 o 56.935  2.0410 800.572   52.348  824.419   64.846  755.958   88.696  58.384  2.3292 55.486  3.3522 2.897339       4.082011 
1 1 1 -12 6  22 o 23.624  2.4925 141.708   27.044  166.319   38.240  117.081   38.252  25.962  3.0888 21.286  3.9128 4.676075       4.985050 
1 1 1 -12 6  23 o 38.093  1.8348 358.318   33.299  373.381   46.952  343.072   47.234  38.931  2.5292 37.254  2.6589 1.676590       3.669646 
1 1 1 -12 6  24 o 12.913  2.8195 44.521    20.911  66.635    28.443  18.507    30.849  15.585  3.8499 10.241  4.1203 5.344028       5.639020 
1 1 1 -12 6  25 o 37.040  2.4344 361.671   39.159  349.020   46.515  392.456   72.556  36.841  2.6477 37.239  4.0860 -0.3974419     4.868859 
1 1 1 -12 6  26 o 9.6107  2.9981 9.7491    27.491  -8.8468   38.670  28.749    39.088  8.5364  3.9626 10.685  4.5002 -2.148540      5.996188 
1 1 1 -12 7  1  o 95.283  2.4350 2177.93   110.326 2395.91   157.764 1969.29   154.342 99.972  3.3094 90.595  3.5727 9.377190       4.869942 
1 1 1 -12 7  2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -12 7  3  o 39.520  2.6435 375.071   47.997  520.253   70.954  252.596   65.170  46.613  3.1922 32.428  4.2145 14.18452       5.286999 
1 1 1 -12 7  4  o 54.576  2.0040 680.731   49.440  811.313   87.766  620.031   59.838  58.217  3.1615 50.934  2.4637 7.283745       4.008086 
1 1 1 -12 7  5  o 34.209  3.7810 280.562   61.677  280.562   61.677  0.0000    0.0000  34.209  3.7810 ?       ?      ?              ?        
1 1 1 -12 7  6  o 77.792  1.9987 1424.08   70.236  1519.05   122.285 1377.33   85.800  79.661  3.2192 75.923  2.3699 3.737862       3.997451 
1 1 1 -12 7  7  o 48.289  2.0820 552.072   45.800  577.177   77.970  538.846   56.592  49.096  3.3305 47.482  2.4995 1.613564       4.164048 
1 1 1 -12 7  8  o 41.540  2.5163 412.955   48.991  317.282   67.074  522.360   71.727  36.370  3.8675 46.709  3.2203 -10.33942      5.032691 
1 1 1 -12 7  9  o 26.601  3.1944 173.081   39.441  169.512   58.307  176.091   53.553  26.124  4.8594 27.077  4.1476 -0.9528599     6.388748 
1 1 1 -12 7  10 o 111.203 1.7783 2956.97   94.298  2970.70   133.499 2943.30   133.218 111.461 2.5117 110.945 2.5181 0.5161819      3.556631 
1 1 1 -12 7  11 o 100.107 2.1367 2410.42   95.694  2429.58   116.911 2371.53   166.577 100.794 2.4324 99.421  3.5136 1.373734       4.273435 
1 1 1 -12 7  12 o 50.033  2.3897 602.013   56.881  625.514   78.830  576.487   82.156  51.067  3.2372 48.999  3.5162 2.068417       4.779419 
1 1 1 -12 7  13 o 14.099  3.1788 46.735    24.222  39.337    33.837  54.510    34.689  13.245  4.4927 14.953  4.4984 -1.708293      6.357675 
1 1 1 -12 7  14 o 32.208  1.9390 248.439   29.741  254.508   43.381  243.057   40.854  32.576  2.7927 31.841  2.6907 0.7345486      3.878005 
1 1 1 -12 7  15 o 19.176  3.2418 97.909    29.302  115.527   35.943  62.996    50.598  21.897  3.4422 16.454  5.4943 5.443056       6.483572 
1 1 1 -12 7  16 o 19.414  3.0224 77.285    27.537  42.148    33.105  156.182   49.607  13.452  4.4421 25.375  4.0998 -11.92246      6.044864 
1 1 1 -12 7  17 o 85.591  1.6784 1758.40   68.483  1811.61   97.207  1705.98   96.496  86.883  2.3463 84.299  2.4005 2.583900       3.356710 
1 1 1 -12 7  18 o 56.745  1.6547 773.563   44.774  781.066   63.262  766.033   63.376  57.024  2.3265 56.467  2.3537 0.5563393      3.309473 
1 1 1 -12 7  19 o 39.853  2.6224 387.357   49.812  371.295   70.011  403.823   70.886  39.003  3.7643 40.703  3.6522 -1.700249      5.244878 
1 1 1 -12 7  20 o 30.607  2.0074 226.998   29.265  242.448   42.038  212.469   40.766  31.626  2.7875 29.588  2.8893 2.037870       4.014779 
1 1 1 -12 7  21 o 20.932  2.7538 115.142   26.237  70.073    37.417  158.734   36.799  16.397  4.5991 25.468  3.0302 -9.070517      5.507577 
1 1 1 -12 7  22 o 10.429  2.8493 14.473    21.209  36.420    31.312  -4.1318   28.830  12.376  4.3172 8.4821  3.7196 3.894226       5.698541 
1 1 1 -12 7  23 o 10.647  2.8114 20.489    20.356  40.554    29.346  1.8797    28.261  12.564  4.1839 8.7309  3.7566 3.833080       5.622874 
1 1 1 -12 7  24 o 10.798  2.8295 26.274    19.938  13.728    28.082  39.026    28.311  9.4981  3.8905 12.097  4.1095 -2.599338      5.658950 
1 1 1 -12 7  25 o 15.316  2.9850 70.338    22.566  62.923    31.323  78.341    32.538  14.440  4.2583 16.191  4.1842 -1.750768      5.970005 
1 1 1 -12 7  26 o 11.410  3.0586 24.160    26.898  84.371    40.886  -21.7812  35.714  15.206  4.9325 7.6137  3.6182 7.591969       6.117224 
1 1 1 -12 8  1  o 17.717  3.9120 71.699    37.905  42.717    51.659  105.501   55.790  14.911  5.5027 20.522  5.5620 -5.610934      7.824057 
1 1 1 -12 8  2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -12 8  3  o 58.630  2.3001 823.740   64.031  927.390   91.904  725.966   89.261  62.228  3.0972 55.032  3.4014 7.196217       4.600235 
1 1 1 -12 8  4  o 31.169  3.2822 248.264   43.590  122.358   60.078  388.225   63.343  22.083  5.6747 40.255  3.2998 -18.17266      6.564390 
1 1 1 -12 8  5  o 59.793  1.9998 842.905   54.472  896.926   93.096  814.782   67.170  61.201  3.1900 58.385  2.4126 2.815540       3.999613 
1 1 1 -12 8  6  o 15.308  3.5186 55.219    29.784  36.885    47.953  66.734    38.004  14.177  5.2877 16.440  4.6434 -2.262390      7.037159 
1 1 1 -12 8  7  o 47.855  2.4504 549.074   55.877  555.613   77.823  542.116   80.276  48.155  3.3891 47.556  3.5400 0.5991096      4.900805 
1 1 1 -12 8  8  o 55.092  2.3785 728.850   62.340  759.100   86.493  696.148   89.931  56.295  3.2220 53.888  3.4997 2.407089       4.757070 
1 1 1 -12 8  9  o 53.217  3.2918 678.679   83.533  678.679   83.533  0.0000    0.0000  53.217  3.2918 ?       ?      ?              ?        
1 1 1 -12 8  10 o 24.976  2.8586 155.198   31.393  161.818   39.153  143.280   52.533  25.986  3.1597 23.966  4.7646 2.019928       5.717148 
1 1 1 -12 8  11 o 11.309  3.1532 -5.7592   26.063  -32.1271  31.637  49.931    45.978  7.5113  3.5187 15.106  5.2335 -7.594775      6.306390 
1 1 1 -12 8  12 o 51.323  2.4088 634.498   58.768  679.442   82.170  587.436   84.084  53.207  3.2386 49.439  3.5666 3.767967       4.817643 
1 1 1 -12 8  13 o 66.573  2.1011 1084.43   62.199  1003.24   107.687 1125.08   76.193  64.585  3.4966 68.560  2.3306 -3.975204      4.202139 
1 1 1 -12 8  14 o 51.080  2.0531 615.550   47.186  659.102   82.865  594.652   57.401  52.339  3.3202 49.821  2.4162 2.518784       4.106273 
1 1 1 -12 8  15 f 68.043  2.0210 1107.52   61.298  1126.59   108.311 1098.53   74.350  68.380  3.3217 67.707  2.3029 0.6729584      4.041909 
1 1 1 -12 8  16 o 23.259  2.6693 141.692   26.890  68.831    37.876  215.735   38.182  16.554  4.6215 29.963  2.6723 -13.40833      5.338499 
1 1 1 -12 8  17 o 19.252  2.7839 93.202    24.699  106.856   35.433  80.297    34.448  20.689  3.7288 17.815  4.1347 2.873295       5.567729 
1 1 1 -12 8  18 o 27.769  2.1204 188.234   27.753  159.992   39.977  214.508   38.559  25.704  3.2617 29.834  2.7104 -4.130051      4.240862 
1 1 1 -12 8  19 o 13.086  3.3271 36.475    25.884  36.221    32.705  36.902    42.347  12.694  4.4130 13.478  4.9805 -0.7846794     6.654293 
1 1 1 -12 8  20 o 42.904  1.8152 445.981   36.981  499.704   52.917  394.697   51.702  45.463  2.4410 40.345  2.6874 5.117310       3.630494 
1 1 1 -12 8  21 o 8.5559  2.6678 -7.4212   21.503  -19.0202  32.146  1.9706    28.926  8.1173  3.7113 8.9945  3.8333 -0.8771629     5.335562 
1 1 1 -12 8  22 o 14.207  2.9480 52.549    22.011  35.071    31.271  69.711    30.987  12.185  4.3094 16.229  4.0240 -4.043751      5.896046 
1 1 1 -12 8  23 o 14.155  3.0065 53.880    22.006  63.340    32.282  45.667    30.078  15.195  4.2753 13.115  4.2281 2.080860       6.012918 
1 1 1 -12 8  24 o 8.1433  2.5783 -5.5594   20.618  -2.8738   29.653  -8.0732   28.688  8.3723  3.7174 7.9143  3.5738 0.4579997      5.156622 
1 1 1 -12 8  25 o 29.573  2.0741 232.372   29.156  255.148   41.689  210.565   40.792  31.118  2.8095 28.029  3.0520 3.088203       4.148284 
1 1 1 -12 9  1  o 58.503  2.4283 828.380   66.473  1029.54   95.251  637.402   92.810  65.526  3.0484 51.480  3.7807 14.04584       4.856583 
1 1 1 -12 9  2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -12 9  3  o 53.575  3.2739 688.166   83.638  688.166   83.638  0.0000    0.0000  53.575  3.2739 ?       ?      ?              ?        
1 1 1 -12 9  4  o 27.352  3.0845 187.099   38.280  221.387   52.440  147.986   56.009  30.374  3.6206 24.331  4.9947 6.042810       6.169004 
1 1 1 -12 9  5  o 39.561  2.5247 375.519   47.242  314.961   65.505  441.159   68.198  36.221  3.7926 42.901  3.3337 -6.680119      5.049473 
1 1 1 -12 9  6  o 125.872 2.6394 3802.63   158.422 3796.91   223.932 3808.37   224.154 125.777 3.7336 125.968 3.7317 -0.1901169     5.278784 
1 1 1 -12 9  7  o 57.815  2.3330 802.751   64.176  853.420   90.053  750.463   91.480  59.684  3.1641 55.945  3.4291 3.739285       4.665910 
1 1 1 -12 9  8  o 26.175  3.1674 166.562   38.134  129.400   51.726  210.809   56.442  22.732  4.9150 29.617  3.9964 -6.885015      6.334710 
1 1 1 -12 9  9  o 60.164  1.9666 863.328   53.244  856.853   65.166  876.331   92.346  59.866  2.2827 60.462  3.2029 -0.5963631     3.933162 
1 1 1 -12 9  10 o 102.054 1.7235 2491.54   83.871  2483.58   118.120 2499.63   119.108 101.891 2.4311 102.218 2.4436 -0.3270111     3.446983 
1 1 1 -12 9  11 o 77.018  1.6414 1419.10   60.277  1396.27   85.156  1442.02   85.333  76.396  2.3376 77.641  2.3049 -1.245293      3.282773 
1 1 1 -12 9  12 o 25.031  3.2721 162.696   37.010  214.296   50.478  102.712   54.424  29.849  3.5464 20.212  5.5000 9.637133       6.544240 
1 1 1 -12 9  13 o 45.639  1.7309 498.826   37.662  492.485   52.598  505.497   53.950  45.342  2.4327 45.935  2.4630 -0.5924072     3.461866 
1 1 1 -12 9  14 o 17.283  2.9376 75.094    23.970  66.481    33.554  84.071    34.254  16.270  4.2707 18.295  4.0348 -2.025164      5.875245 
1 1 1 -12 9  15 o 36.305  1.8663 317.136   32.224  291.784   45.683  342.242   45.460  34.847  2.7492 37.763  2.5246 -2.915913      3.732511 
1 1 1 -12 9  16 o 33.249  1.9484 265.901   30.890  270.040   44.005  261.881   43.372  33.504  2.7543 32.994  2.7567 0.5102959      3.896894 
1 1 1 -12 9  17 o 42.803  1.7638 440.784   35.974  425.095   51.156  456.134   50.599  42.041  2.5518 43.566  2.4356 -1.524670      3.527589 
1 1 1 -12 9  18 o 45.628  1.7431 501.238   37.923  497.154   53.829  505.263   53.436  45.440  2.4843 45.816  2.4459 -0.3759308     3.486249 
1 1 1 -12 9  19 o 16.961  2.9852 73.322    24.501  52.863    34.057  95.268    35.273  14.560  4.4734 19.362  3.9542 -4.802011      5.970482 
1 1 1 -12 9  20 o 7.8519  2.5003 -16.8687  20.361  -34.4267  29.118  -0.0680   28.483  6.8932  3.2732 8.8105  3.7805 -1.917310      5.000639 
1 1 1 -12 9  21 o 72.444  2.0695 1287.13   67.109  1294.84   117.017 1283.35   81.919  72.236  3.3971 72.652  2.3646 -0.4161682     4.139056 
1 1 1 -12 9  22 o 11.875  3.0150 31.663    21.938  43.285    32.444  21.875    29.776  13.068  4.3995 10.682  4.1237 2.386065       6.029981 
1 1 1 -12 9  23 o 12.214  3.2436 34.081    24.395  42.317    42.589  30.059    29.761  13.125  4.9647 11.303  4.1756 1.821514       6.487204 
1 1 1 -12 9  24 o 30.000  2.5878 241.492   34.340  249.148   60.866  237.917   41.592  29.658  4.3038 30.342  2.8747 -0.6840324     5.175537 
1 1 1 -12 9  25 o 25.174  2.7081 181.281   30.030  194.098   51.263  174.585   37.053  24.988  4.4661 25.359  3.0642 -0.3704834     5.416226 
1 1 1 -12 10 1  o 45.572  3.2804 498.827   71.287  498.827   71.287  0.0000    0.0000  45.572  3.2804 ?       ?      ?              ?        
1 1 1 -12 10 2  f 28.654  4.3773 198.120   59.810  198.120   59.810  0.0000    0.0000  28.654  4.3773 ?       ?      ?              ?        
1 1 1 -12 10 3  o 48.236  2.3740 556.308   54.342  638.093   79.338  484.028   74.585  51.575  3.2259 44.897  3.4838 6.678486       4.748023 
1 1 1 -12 10 4  o 29.947  2.7100 215.075   38.652  226.139   56.387  205.270   53.085  30.670  3.8555 29.223  3.8094 1.446554       5.420053 
1 1 1 -12 10 5  o 71.945  2.2726 1240.83   77.955  1271.25   110.947 1211.16   109.557 72.818  3.1952 71.072  3.2327 1.746292       4.545252 
1 1 1 -12 10 6  o 45.371  2.4282 493.953   52.386  446.118   73.212  544.139   74.989  43.109  3.5615 47.633  3.3015 -4.523754      4.856349 
1 1 1 -12 10 7  o 58.551  2.3233 821.514   64.732  750.727   90.149  896.860   93.007  55.939  3.3796 61.162  3.1890 -5.223274      4.646628 
1 1 1 -12 10 8  o 27.760  3.1288 188.481   40.126  158.039   55.623  221.515   57.942  25.176  4.8086 30.344  4.0045 -5.167540      6.257627 
1 1 1 -12 10 9  f 47.425  1.6887 538.299   38.169  546.518   53.382  529.702   54.598  47.799  2.3420 47.052  2.4334 0.7472076      3.377364 
1 1 1 -12 10 10 o 22.860  2.3639 125.161   25.641  108.719   35.335  143.447   37.264  21.271  3.4836 24.449  3.1963 -3.177141      4.727815 
1 1 1 -12 10 11 o 52.042  1.6509 647.567   40.949  623.811   56.901  673.087   58.977  51.053  2.3373 53.031  2.3322 -1.978508      3.301862 
1 1 1 -12 10 12 o 90.103  2.3810 1950.57   102.222 1899.20   141.212 2007.11   148.165 88.866  3.3324 91.339  3.4018 -2.473282      4.762026 
1 1 1 -12 10 13 o 55.808  1.6296 746.085   43.366  750.810   61.171  741.310   61.488  55.987  2.2913 55.629  2.3180 0.3582993      3.259263 
1 1 1 -12 10 14 o 42.992  1.7194 443.256   35.249  445.479   50.104  441.077   49.598  43.098  2.4380 42.886  2.4253 0.2121620      3.438867 
1 1 1 -12 10 15 o 45.123  1.7083 488.819   36.733  493.851   51.163  483.466   52.771  45.369  2.3649 44.877  2.4659 0.4918060      3.416668 
1 1 1 -12 10 16 o 33.695  1.9281 273.142   30.969  276.957   44.502  269.560   43.125  33.920  2.7513 33.470  2.7021 0.4504051      3.856255 
1 1 1 -12 10 17 o 34.501  1.9057 286.984   31.265  260.096   43.833  314.833   44.609  32.841  2.7990 36.162  2.5870 -3.320698      3.811390 
1 1 1 -12 10 18 o 9.7981  2.9925 -4.3523   24.514  8.8696    41.460  -11.4589  30.396  11.223  4.6743 8.3730  3.7377 2.850256       5.984951 
1 1 1 -12 10 19 o 22.471  2.5425 126.391   26.131  98.631    36.449  155.745   37.482  19.656  4.0242 25.286  3.1085 -5.630039      5.084962 
1 1 1 -12 10 20 o 43.734  1.7894 463.799   37.205  515.833   53.781  416.043   51.523  46.109  2.4461 41.359  2.6125 4.749813       3.578865 
1 1 1 -12 10 21 o 26.462  2.8501 179.685   33.172  179.730   56.393  179.661   41.019  26.017  4.7193 26.907  3.1969 -0.8899517     5.700162 
1 1 1 -12 10 22 o 12.154  3.0409 35.932    22.052  39.326    31.456  32.653    30.923  12.522  4.3293 11.787  4.2714 0.7353611      6.081798 
1 1 1 -12 10 23 o 8.9942  2.7095 5.5177    20.620  12.768    28.641  -2.2848   29.712  9.4978  3.9141 8.4907  3.7478 1.007060       5.419081 
1 1 1 -12 10 24 o 11.161  3.1780 28.504    25.282  33.567    41.532  25.524    31.866  11.740  4.7606 10.581  4.2114 1.158846       6.356039 
1 1 1 -12 10 25 o 11.611  2.9638 41.636    21.052  36.887    29.072  46.871    30.524  11.090  4.1209 12.133  4.2608 -1.043558      5.927575 
1 1 1 -12 11 1  o 9.6404  3.0564 -20.2430  29.595  -1.0920   37.368  -52.4676  48.472  10.144  4.3408 9.1371  4.3039 1.006535       6.112770 
1 1 1 -12 11 2  o 74.103  3.2452 1319.11   114.671 1319.11   114.671 0.0000    0.0000  74.103  3.2452 ?       ?      ?              ?        
1 1 1 -12 11 3  o 45.048  2.4623 497.846   51.698  390.689   74.893  595.382   71.452  40.276  3.8996 49.821  3.0076 -9.545341      4.924663 
1 1 1 -12 11 4  o 44.222  2.4062 480.488   49.410  365.588   71.306  586.613   68.529  38.975  3.8367 49.469  2.9051 -10.49370      4.812458 
1 1 1 -12 11 5  o 60.210  2.3053 871.878   65.462  711.920   90.946  1043.85   94.301  54.437  3.5036 65.984  2.9971 -11.54699      4.610556 
1 1 1 -12 11 6  o 8.9305  2.8843 -25.8956  27.437  -17.1136  36.806  -36.8804  41.164  9.0976  4.0833 8.7634  4.0748 0.3341856      5.768627 
1 1 1 -12 11 7  o 68.223  2.3046 1118.40   74.855  1186.62   105.617 1049.55   106.106 70.330  3.1493 66.115  3.3656 4.215378       4.609239 
1 1 1 -12 11 8  o 57.949  2.0374 811.086   52.724  822.873   64.420  787.170   91.763  58.648  2.3035 57.251  3.3612 1.396309       4.074792 
1 1 1 -12 11 9  o 68.315  2.0183 1138.13   61.805  1178.50   76.225  1060.65   105.598 70.182  2.2776 66.448  3.3327 3.734093       4.036619 
1 1 1 -12 11 10 o 91.460  1.6965 2000.36   73.944  1915.65   102.643 2091.75   106.616 89.448  2.4064 93.471  2.3920 -4.023232      3.393031 
1 1 1 -12 11 11 o 12.329  2.6979 25.782    21.948  68.703    30.560  -19.9432  31.543  16.547  3.9312 8.1116  3.6961 8.435752       5.395871 
1 1 1 -12 11 12 o 23.535  3.3596 143.668   36.156  169.801   47.263  106.795   56.141  26.525  3.7367 20.545  5.5843 5.980019       6.719161 
1 1 1 -12 11 13 o 37.077  2.1531 319.832   36.676  370.939   62.434  292.905   45.319  39.231  3.3374 34.924  2.7213 4.306820       4.306277 
1 1 1 -12 11 14 o 50.454  1.6591 610.044   39.844  560.640   55.481  662.657   57.256  48.339  2.4070 52.570  2.2840 -4.230740      3.318168 
1 1 1 -12 11 15 o 36.786  1.8413 325.164   32.281  340.482   46.135  310.469   45.186  37.638  2.5705 35.933  2.6371 1.704655       3.682619 
1 1 1 -12 11 16 o 51.208  1.6874 630.127   41.202  630.357   57.971  629.893   58.571  51.220  2.3735 51.197  2.3991 0.2310562E-01  3.374835 
1 1 1 -12 11 17 o 43.954  1.7074 465.037   35.757  441.138   50.313  489.427   50.828  42.804  2.4649 45.104  2.3632 -2.299686      3.414798 
1 1 1 -12 11 18 o 26.389  3.2241 178.652   38.643  127.319   54.466  230.684   54.835  22.098  5.2470 30.680  3.7482 -8.581938      6.448210 
1 1 1 -12 11 19 o 11.199  2.9393 24.500    21.116  16.756    29.813  32.294    29.912  10.410  4.0954 11.989  4.2174 -1.578891      5.878658 
1 1 1 -12 11 20 f 33.126  1.9610 268.384   30.973  270.066   44.164  266.756   43.450  33.224  2.7876 33.028  2.7588 0.1955948      3.922004 
1 1 1 -12 11 21 o 63.269  2.3820 1004.21   71.831  1037.46   101.549 970.914   101.618 64.373  3.3082 62.165  3.4280 2.208122       4.763993 
1 1 1 -12 11 22 o 12.808  3.0918 42.611    22.676  40.954    32.084  44.264    32.053  12.629  4.3720 12.987  4.3729 -0.3574743     6.183565 
1 1 1 -12 11 23 o 16.521  2.9881 78.844    24.077  60.668    34.414  96.270    33.697  14.461  4.5057 18.581  3.9260 -4.120800      5.976227 
1 1 1 -12 11 24 o 18.860  3.5679 121.741   35.208  161.904   48.173  75.684    51.586  22.961  4.5605 14.759  5.4884 8.202535       7.135859 
1 1 1 -12 12 1  o 16.069  3.8016 60.011    34.132  64.089    44.886  54.422    52.554  16.301  5.1557 15.836  5.5881 0.4649677      7.603140 
1 1 1 -12 12 2  o 17.840  5.3262 78.672    48.767  78.672    48.767  0.0000    0.0000  17.840  5.3262 ?       ?      ?              ?        
1 1 1 -12 12 3  o 32.710  2.7167 255.485   41.265  345.080   61.793  183.370   55.438  37.874  3.4215 27.545  4.2207 10.32926       5.433302 
1 1 1 -12 12 4  o 61.671  2.3018 901.383   66.564  1162.90   100.165 694.551   89.079  69.607  3.0177 53.736  3.4764 15.87105       4.603518 
1 1 1 -12 12 5  o 42.970  2.4063 444.283   49.227  414.896   69.527  473.823   69.707  41.533  3.5106 44.408  3.2918 -2.874889      4.812517 
1 1 1 -12 12 6  o 61.441  2.2968 906.943   67.279  895.536   95.730  918.076   94.573  61.053  3.2882 61.828  3.2077 -0.7749062     4.593672 
1 1 1 -12 12 7  o 48.710  2.3798 568.961   55.205  544.310   75.763  596.866   80.607  47.591  3.3385 49.829  3.3924 -2.238201      4.759643 
1 1 1 -12 12 8  o 40.843  2.1293 351.349   38.807  241.954   46.612  598.471   70.058  31.745  3.0792 49.941  2.9418 -18.19651      4.258615 
1 1 1 -12 12 9  o 32.907  1.9042 259.855   29.852  266.339   41.668  253.018   42.789  33.334  2.6214 32.480  2.7627 0.8538933      3.808475 
1 1 1 -12 12 10 o 19.789  2.7064 97.753    24.558  99.666    33.614  95.562    35.966  20.032  3.6536 19.546  3.9938 0.4860249      5.412892 
1 1 1 -12 12 11 o 9.9655  2.8499 9.1323    21.436  19.631    29.299  -2.9606   31.445  10.771  4.1074 9.1603  3.9518 1.610493       5.699778 
1 1 1 -12 12 12 o 42.505  2.5044 444.337   49.494  548.458   69.352  336.263   70.656  47.745  3.0462 37.266  3.9761 10.47843       5.008810 
1 1 1 -12 12 13 o 40.485  2.0754 384.041   38.486  431.314   65.636  359.272   47.511  42.290  3.2548 38.679  2.5759 3.610950       4.150775 
1 1 1 -12 12 14 o 23.556  2.2246 133.884   24.976  134.470   34.843  133.265   35.821  23.613  3.0944 23.498  3.1968 0.1150036      4.449165 
1 1 1 -12 12 15 o 39.406  1.7946 373.406   33.720  372.684   47.431  374.144   47.947  39.369  2.5265 39.443  2.5492 -0.7405853E-01 3.589122 
1 1 1 -12 12 16 o 49.956  1.6968 600.462   40.407  586.542   57.418  614.119   56.873  49.375  2.4387 50.537  2.3600 -1.161819      3.393665 
1 1 1 -12 12 17 o 35.696  1.8326 307.313   31.183  297.039   43.486  318.188   44.738  35.081  2.5996 36.311  2.5838 -1.230099      3.665225 
1 1 1 -12 12 18 o 20.318  3.7366 108.856   36.552  115.044   49.750  101.597   53.881  20.975  5.0374 19.662  5.5203 1.312565       7.473232 
1 1 1 -12 12 19 o 28.397  2.5439 193.742   33.039  179.969   40.693  220.381   56.595  27.081  3.1511 29.713  3.9944 -2.631748      5.087728 
1 1 1 -12 12 20 o 11.666  3.2517 24.263    26.070  32.078    31.291  6.5246    47.140  11.925  4.3005 11.408  4.8784 0.5169134      6.503349 
1 1 1 -12 12 21 o 30.188  4.2069 237.726   60.560  237.726   60.560  0.0000    0.0000  30.188  4.2069 ?       ?      ?              ?        
1 1 1 -12 12 22 o 36.719  1.9150 339.047   33.516  344.111   46.961  333.790   47.849  37.032  2.6593 36.406  2.7563 0.6268082      3.830009 
1 1 1 -12 12 23 o 12.730  3.0672 45.673    22.392  55.488    33.032  37.328    30.458  13.720  4.4317 11.739  4.2415 1.980744       6.134371 
1 1 1 -12 12 24 o 12.505  3.4779 49.841    30.186  52.405    38.088  45.510    49.497  12.735  4.7199 12.275  5.1095 0.4595823      6.955842 
1 1 1 -12 13 1  o 44.514  2.4723 478.224   52.393  478.610   72.104  477.793   76.259  44.548  3.3943 44.479  3.5955 0.6891632E-01  4.944544 
1 1 1 -12 13 2  o 78.323  2.3436 1481.26   87.177  1634.82   123.381 1328.17   123.193 82.428  3.1390 74.218  3.4809 8.209488       4.687248 
1 1 1 -12 13 3  o 12.003  3.0914 21.058    25.889  51.743    35.006  -15.9851  38.462  14.625  4.5422 9.3802  4.1946 5.244947       6.182781 
1 1 1 -12 13 4  o 52.588  2.4261 682.296   58.127  449.797   81.466  923.426   82.964  43.149  3.9593 62.028  2.8049 -18.87847      4.852205 
1 1 1 -12 13 5  o 32.220  2.6363 250.440   40.488  246.686   57.832  254.048   56.702  31.977  3.7927 32.463  3.6629 -0.4864769     5.272700 
1 1 1 -12 13 6  o 61.183  2.2832 900.056   66.595  902.856   95.351  897.389   93.050  61.270  3.2636 61.095  3.1940 0.1746445      4.566432 
1 1 1 -12 13 7  o 26.824  2.7893 153.135   32.363  97.992    38.916  276.795   58.277  19.757  4.2563 33.890  3.6061 -14.13318      5.578515 
1 1 1 -12 13 8  o 70.153  1.6423 1178.69   54.866  1262.14   78.315  1098.26   76.888  72.599  2.2622 67.706  2.3815 4.892853       3.284672 
1 1 1 -12 13 9  o 12.610  2.7868 30.648    21.875  67.016    30.940  -5.7025   30.932  16.329  4.0041 8.8913  3.8771 7.438004       5.573559 
1 1 1 -12 13 10 f 91.578  1.6811 2009.84   73.387  1939.60   103.027 2082.18   104.560 89.949  2.4020 93.207  2.3525 -3.257721      3.362129 
1 1 1 -12 13 11 o 38.274  1.7899 351.008   32.640  333.270   45.222  370.298   47.159  37.265  2.5449 39.283  2.5175 -2.018398      3.579704 
1 1 1 -12 13 12 o 17.933  3.3383 83.569    28.055  90.596    34.014  68.615    49.618  19.003  3.8849 16.864  5.4299 2.138453       6.676534 
1 1 1 -12 13 13 o 64.764  2.2913 1013.82   70.674  1058.97   99.219  967.317   100.692 66.254  3.1405 63.274  3.3373 2.979687       4.582602 
1 1 1 -12 13 14 o 33.099  1.9089 264.166   30.044  287.213   42.525  241.199   42.452  34.557  2.5807 31.642  2.8136 2.914785       3.817849 
1 1 1 -12 13 15 o 44.527  1.7205 476.322   36.483  442.827   50.738  512.181   52.498  42.901  2.4802 46.154  2.3853 -3.253006      3.441100 
1 1 1 -12 13 16 o 13.878  2.9542 46.715    22.135  26.996    31.463  66.038    31.146  11.649  4.2952 16.107  4.0572 -4.458242      5.908472 
1 1 1 -12 13 17 o 7.9052  2.5052 -12.7722  19.573  -20.2880  26.661  -3.9859   28.827  7.2044  3.3252 8.6060  3.7480 -1.401666      5.010429 
1 1 1 -12 13 18 o 35.914  2.7593 320.182   47.071  285.665   65.896  356.144   67.262  33.872  4.0798 37.957  3.7161 -4.085743      5.518561 
1 1 1 -12 13 19 o 9.1176  2.6810 -1.5519   20.766  -25.1373  28.980  23.338    29.771  7.2790  3.3960 10.956  4.1494 -3.677254      5.361915 
1 1 1 -12 13 20 o 33.927  1.9757 284.621   31.868  259.005   44.899  310.630   45.241  32.336  2.9118 35.518  2.6712 -3.181854      3.951439 
1 1 1 -12 13 21 o 41.081  2.5923 436.800   50.642  471.684   71.644  401.967   71.593  42.860  3.5055 39.303  3.8200 3.556400       5.184699 
1 1 1 -12 13 22 o 14.977  2.8979 64.277    23.400  30.029    34.161  94.553    32.119  11.395  4.4119 18.558  3.7583 -7.163407      5.795700 
1 1 1 -12 13 23 o 16.816  2.9467 84.578    23.573  91.612    33.081  77.321    33.599  17.674  4.0164 15.958  4.3128 1.716185       5.893345 
1 1 1 -12 13 24 o 11.224  3.2355 30.469    25.107  16.693    29.701  64.953    46.992  9.2251  3.9061 13.222  5.1592 -3.997030      6.471087 
1 1 1 -12 14 1  o 28.737  2.5288 197.543   33.168  207.252   56.222  192.361   41.077  29.217  4.0354 28.257  3.0486 0.9598198      5.057528 
1 1 1 -12 14 2  o 21.544  3.3596 117.597   35.729  180.762   50.805  55.788    50.257  27.315  3.9005 15.773  5.4712 11.54201       6.719205 
1 1 1 -12 14 3  o 30.455  2.3841 209.780   32.864  134.738   41.577  334.743   53.652  23.611  3.6929 37.299  3.0165 -13.68859      4.768297 
1 1 1 -12 14 4  o 45.449  2.3350 497.424   50.534  502.894   73.606  492.548   69.502  45.674  3.3796 45.224  3.2229 0.4497910      4.669993 
1 1 1 -12 14 5  o 14.892  3.4439 49.391    28.884  72.021    42.733  30.355    39.193  17.011  4.9618 12.774  4.7773 4.236507       6.887785 
1 1 1 -12 14 6  o 12.715  3.3931 24.491    29.443  48.474    41.824  0.9282    41.457  14.638  4.9948 10.792  4.5940 3.846008       6.786209 
1 1 1 -12 14 7  o 14.600  3.0995 25.939    25.838  -8.9513   30.913  106.816   47.066  8.6666  3.8243 20.534  4.8788 -11.86777      6.199024 
1 1 1 -12 14 8  o 38.379  1.7997 353.115   32.900  330.570   45.865  377.012   47.220  37.114  2.5916 39.644  2.4978 -2.530628      3.599358 
1 1 1 -12 14 9  o 46.766  2.3985 524.512   53.488  524.512   53.488  0.0000    0.0000  46.766  2.3985 ?       ?      ?              ?        
1 1 1 -12 14 10 o 39.538  1.7637 375.183   33.240  361.703   46.771  388.941   47.249  38.817  2.5268 40.259  2.4612 -1.442078      3.527404 
1 1 1 -12 14 11 o 32.617  1.9424 257.940   29.922  293.360   41.831  220.828   42.819  34.952  2.5099 30.282  2.9653 4.669868       3.884894 
1 1 1 -12 14 12 o 15.040  3.2170 58.265    26.143  74.772    31.932  24.710    45.528  17.210  3.9718 12.870  5.0618 4.339235       6.433995 
1 1 1 -12 14 13 o 62.725  2.2918 950.882   68.525  941.261   95.441  961.119   98.447  62.407  3.2072 63.044  3.2748 -0.6367912     4.583662 
1 1 1 -12 14 14 o 35.150  1.8303 297.509   30.677  299.392   43.304  295.612   43.464  35.264  2.5753 35.037  2.6015 0.2268143      3.660585 
1 1 1 -12 14 15 o 46.952  1.7008 530.891   38.068  516.371   53.879  545.364   53.793  46.304  2.4401 47.600  2.3699 -1.295723      3.401579 
1 1 1 -12 14 16 o 49.644  1.6701 593.077   39.470  643.272   57.078  547.080   54.640  51.663  2.3169 47.624  2.4060 4.039082       3.340213 
1 1 1 -12 14 17 o 26.100  2.1263 165.637   26.377  147.833   36.381  185.367   38.299  24.608  3.1005 27.593  2.9107 -2.985657      4.252672 
1 1 1 -12 14 18 o 43.236  2.1797 445.891   41.710  424.752   49.885  495.007   76.040  41.797  2.5029 44.676  3.5694 -2.878975      4.359468 
1 1 1 -12 14 19 o 13.392  3.1386 45.161    23.363  43.989    33.715  46.243    32.405  13.294  4.4847 13.490  4.3920 -0.1961775     6.277151 
1 1 1 -12 14 20 o 22.085  2.4949 125.866   25.427  146.480   36.400  106.221   35.533  24.134  3.1629 20.035  3.8592 4.098427       4.989745 
1 1 1 -12 14 21 o 36.536  2.5939 350.370   45.085  322.652   63.354  378.809   64.173  34.948  3.8017 38.124  3.5300 -3.176331      5.187839 
1 1 1 -12 14 22 o 34.520  1.9408 306.455   31.923  292.789   45.049  320.240   45.242  33.692  2.8040 35.348  2.6841 -1.656052      3.881571 
1 1 1 -12 14 23 o 9.2307  2.6519 13.350    19.495  33.404    27.703  -6.3269   27.440  10.880  4.0267 7.5817  3.4518 3.298042       5.303717 
1 1 1 -12 15 1  o 51.279  2.0373 638.606   47.179  617.194   80.172  649.949   58.352  50.528  3.3274 52.031  2.3519 -1.502533      4.074694 
1 1 1 -12 15 2  o 25.613  3.2743 167.608   38.108  109.390   53.842  226.046   53.943  20.684  5.4006 30.542  3.7039 -9.857721      6.548663 
1 1 1 -12 15 3  o 28.113  3.9150 191.741   52.484  0.0000    0.0000  191.741   52.484  ?       ?      28.113  3.9150 ?              ?        
1 1 1 -12 15 4  o 18.298  3.0730 82.924    26.641  61.671    35.756  109.448   39.944  15.722  4.5251 20.875  4.1588 -5.153091      6.145933 
1 1 1 -12 15 5  o 72.011  1.9244 1203.43   63.836  1092.61   79.104  1410.36   108.092 67.474  2.4586 76.548  2.9613 -9.073540      3.848862 
1 1 1 -12 15 6  o 28.790  2.4340 194.850   32.788  174.465   41.756  227.631   52.951  26.897  3.2556 30.683  3.6191 -3.785219      4.867934 
1 1 1 -12 15 7  o 72.335  1.6418 1254.59   56.625  1272.97   80.795  1236.85   79.384  72.855  2.3256 71.815  2.3181 1.039925       3.283642 
1 1 1 -12 15 8  o 17.744  2.9376 79.531    24.416  81.316    34.179  77.671    34.892  17.955  4.0841 17.533  4.2236 0.4221764      5.875226 
1 1 1 -12 15 9  o 26.548  2.2045 170.110   27.484  133.401   37.911  210.774   39.901  23.500  3.3831 29.597  2.8272 -6.097057      4.408954 
1 1 1 -12 15 10 o 22.477  2.4062 121.730   25.698  117.588   34.673  126.779   38.280  22.064  3.2956 22.890  3.5070 -0.8265095     4.812444 
1 1 1 -12 15 11 o 52.661  1.6388 665.718   41.131  637.383   57.865  694.654   58.476  51.522  2.3553 53.799  2.2794 -2.276871      3.277640 
1 1 1 -12 15 12 o 31.534  1.9150 239.248   28.743  219.789   40.013  259.995   41.316  30.203  2.7783 32.866  2.6362 -2.663666      3.829945 
1 1 1 -12 15 13 o 47.906  2.3433 555.469   53.491  528.801   74.169  584.375   77.220  46.706  3.3302 49.106  3.2977 -2.400780      4.686695 
1 1 1 -12 15 14 o 26.012  2.0736 164.709   25.534  184.047   35.717  144.494   36.519  27.611  2.7128 24.414  3.1369 3.197067       4.147199 
1 1 1 -12 15 15 o 37.424  1.8292 338.488   32.626  342.662   45.586  334.106   46.714  37.669  2.5378 37.178  2.6350 0.4916191      3.658392 
1 1 1 -12 15 16 o 37.338  1.8265 337.400   32.504  348.573   46.899  327.072   45.088  37.930  2.5930 36.746  2.5732 1.183979       3.653064 
1 1 1 -12 15 17 o 36.359  2.3434 327.311   37.373  320.692   67.135  330.284   44.988  35.859  3.9262 36.860  2.5595 -1.001839      4.686823 
1 1 1 -12 15 18 o 10.374  2.8974 16.900    21.291  22.848    30.351  11.138    29.875  10.932  4.1777 9.8158  4.0158 1.115911       5.794770 
1 1 1 -12 15 19 o 26.069  2.2137 169.792   27.495  160.474   38.402  179.592   39.385  25.316  3.1811 26.822  3.0793 -1.505949      4.427351 
1 1 1 -12 15 20 o 11.209  2.9152 29.315    20.476  29.736    28.386  28.858    29.566  11.216  4.0882 11.201  4.1571 0.1429939E-01  5.830467 
1 1 1 -12 15 21 o 32.200  2.7116 279.176   41.538  306.019   60.436  255.143   57.186  33.738  3.7566 30.661  3.9113 3.077391       5.423121 
1 1 1 -12 15 22 o 7.9253  2.4930 -1.8329   19.090  4.4503    26.486  -8.6256   27.539  8.2963  3.6029 7.5542  3.4466 0.7421188      4.985954 
1 1 1 -12 15 23 o 17.023  2.8674 90.167    23.273  67.861    31.522  116.898   34.506  14.384  4.2793 19.662  3.8179 -5.278468      5.734868 
1 1 1 -12 16 1  o 25.656  2.5861 149.494   30.240  196.941   53.214  126.864   36.750  28.429  3.9253 22.883  3.3680 5.546825       5.172217 
1 1 1 -12 16 2  o 37.173  2.6569 340.770   45.439  451.909   65.265  236.225   63.300  43.246  3.1648 31.099  4.2685 12.14780       5.313807 
1 1 1 -12 16 3  o 31.286  2.9070 235.912   43.369  235.912   43.369  0.0000    0.0000  31.286  2.9070 ?       ?      ?              ?        
1 1 1 -12 16 4  o 21.805  2.7989 113.159   28.031  86.017    36.223  153.669   44.254  18.436  4.2125 25.175  3.6865 -6.738594      5.597782 
1 1 1 -12 16 5  o 25.385  2.4997 154.934   29.976  148.640   39.446  163.534   46.114  24.800  3.3356 25.969  3.7238 -1.169790      4.999306 
1 1 1 -12 16 6  o 39.415  1.8440 377.098   34.229  312.475   48.769  439.837   48.052  36.025  2.8389 42.806  2.3541 -6.780975      3.688006 
1 1 1 -12 16 7  o 28.576  2.0902 196.392   28.432  203.122   41.707  190.549   38.862  29.026  3.0133 28.125  2.8977 0.9010048      4.180473 
1 1 1 -12 16 8  o 15.611  3.0666 61.233    23.645  59.746    33.090  62.783    33.798  15.429  4.3241 15.793  4.3496 -0.3643827     6.133226 
1 1 1 -12 16 9  o 57.593  1.6779 797.030   46.055  816.670   64.656  776.802   65.617  58.322  2.3249 56.864  2.4199 1.457901       3.355719 
1 1 1 -12 16 10 o 53.220  1.6899 678.040   42.798  641.940   58.279  720.298   63.054  51.693  2.3643 54.748  2.4153 -3.055130      3.379820 
1 1 1 -12 16 11 o 34.928  1.8782 293.191   31.145  256.863   43.001  333.273   45.169  32.643  2.7626 37.213  2.5455 -4.570282      3.756497 
1 1 1 -12 16 12 o 10.574  2.8695 17.773    20.538  27.055    29.742  9.3113    28.396  11.511  4.1864 9.6363  3.9256 1.875006       5.738982 
1 1 1 -12 16 13 f 20.918  3.4259 114.676   33.946  143.195   46.823  83.079    49.286  23.794  4.2844 18.042  5.3472 5.752029       6.851881 
1 1 1 -12 16 14 o 44.804  1.7249 484.149   36.837  464.800   51.527  504.375   52.682  43.884  2.4624 45.724  2.4162 -1.840382      3.449825 
1 1 1 -12 16 15 o 10.609  2.8536 18.246    20.772  32.550    28.907  2.9748    29.869  11.959  4.1494 9.2589  3.9186 2.699946       5.707214 
1 1 1 -12 16 16 o 34.184  1.8392 284.001   29.955  268.338   41.928  300.331   42.811  33.210  2.6476 35.158  2.5536 -1.948650      3.678414 
1 1 1 -12 16 17 o 22.907  2.8603 124.578   29.406  170.344   51.591  102.556   35.788  25.920  4.1740 19.894  3.9120 6.026375       5.720628 
1 1 1 -12 16 18 o 20.214  2.5513 104.921   23.923  90.128    33.457  120.398   34.221  18.496  3.9155 21.933  3.2720 -3.437315      5.102674 
1 1 1 -12 16 19 o 13.232  2.9572 46.327    20.902  41.724    28.769  51.472    30.419  12.641  4.1394 13.823  4.2245 -1.181633      5.914469 
1 1 1 -12 16 20 o 21.003  2.4838 116.731   24.328  125.037   34.943  108.916   33.892  21.928  3.3417 20.077  3.6756 1.851583       4.967606 
1 1 1 -12 16 21 o 14.759  3.0941 65.988    23.426  71.352    30.307  58.027    36.924  15.665  4.0331 13.854  4.6932 1.810540       6.188117 
1 1 1 -12 16 22 o 15.309  2.8961 72.267    21.702  83.939    31.399  61.591    30.030  16.601  4.0112 14.017  4.1783 2.583673       5.792108 
1 1 1 -12 17 1  o 18.522  3.2960 86.763    27.869  90.175    48.535  85.085    34.040  18.737  5.2318 18.308  4.0101 0.4291801      6.591911 
1 1 1 -12 17 2  o 20.988  3.7118 113.989   37.157  102.160   53.450  125.052   51.690  19.915  5.4636 22.060  5.0259 -2.144833      7.423690 
1 1 1 -12 17 3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -12 17 4  o 25.479  2.1771 157.769   26.283  145.891   38.415  168.223   36.040  24.549  3.2816 26.408  2.8619 -1.859863      4.354276 
1 1 1 -12 17 5  o 11.414  3.0102 24.576    22.124  16.065    33.795  30.959    29.268  10.919  4.3397 11.908  4.1727 -0.9895449     6.020349 
1 1 1 -12 17 6  o 60.062  2.4031 867.020   68.827  867.020   68.827  0.0000    0.0000  60.062  2.4031 ?       ?      ?              ?        
1 1 1 -12 17 7  o 16.772  3.0642 71.308    24.642  72.545    36.139  70.234    33.688  16.905  4.4297 16.640  4.2350 0.2649307      6.128410 
1 1 1 -12 17 8  f 24.313  2.4329 146.368   27.003  114.352   37.882  179.441   38.502  21.364  3.8606 27.263  2.9617 -5.898846      4.865794 
1 1 1 -12 17 9  o 36.082  2.6803 313.737   46.116  313.737   46.116  0.0000    0.0000  36.082  2.6803 ?       ?      ?              ?        
1 1 1 -12 17 10 o 16.632  3.0698 70.330    24.525  70.083    33.076  70.632    36.552  16.600  4.1808 16.664  4.4960 -0.6413460E-01 6.139500 
1 1 1 -12 17 11 o 31.899  1.9442 247.607   29.339  272.375   40.556  220.413   42.495  33.617  2.5300 30.182  2.9527 3.434902       3.888330 
1 1 1 -12 17 12 o 37.282  1.8302 337.503   32.301  379.761   45.361  294.035   46.006  39.696  2.3964 34.868  2.7670 4.828598       3.660453 
1 1 1 -12 17 13 o 37.821  2.5279 350.679   45.540  363.817   63.853  337.078   64.968  38.571  3.4717 37.070  3.6753 1.500393       5.055722 
1 1 1 -12 17 14 o 36.165  1.8370 317.062   31.647  316.937   43.785  317.200   45.794  36.171  2.5385 36.159  2.6559 0.1194000E-01  3.673906 
1 1 1 -12 17 15 o 20.829  2.5192 109.526   24.284  96.906    34.820  121.476   33.884  19.420  3.8956 22.239  3.1952 -2.819288      5.038390 
1 1 1 -12 17 16 o 29.423  1.9777 212.242   27.745  210.217   39.354  214.242   39.120  29.277  2.8189 29.569  2.7745 -0.2917881     3.955301 
1 1 1 -12 17 17 o 47.743  2.4956 573.936   56.811  565.490   80.137  582.470   80.552  47.377  3.5472 48.109  3.5113 -0.7320480     4.991172 
1 1 1 -12 17 18 o 37.538  1.8327 349.425   32.735  324.292   46.317  374.511   46.273  36.135  2.6880 38.942  2.4919 -2.806850      3.665390 
1 1 1 -12 17 19 o 26.124  2.7456 185.945   30.955  171.099   52.696  193.768   38.250  24.604  4.6620 27.644  2.9017 -3.039373      5.491265 
1 1 1 -12 17 20 o 10.049  2.7907 20.936    19.785  13.017    27.888  28.960    28.073  9.2872  3.8479 10.810  4.0431 -1.523209      5.581469 
1 1 1 -12 17 21 o 10.065  2.8953 22.437    21.665  22.746    28.597  22.021    33.190  9.9472  3.9794 10.182  4.2065 -0.2346992     5.790559 
1 1 1 -12 18 1  o 14.938  3.4881 52.513    27.864  60.283    47.196  48.355    34.523  15.802  5.3062 14.073  4.5290 1.729100       6.976284 
1 1 1 -12 18 2  o 26.765  3.4304 181.660   41.702  291.798   62.424  92.888    56.043  34.523  3.7919 19.007  5.7177 15.51638       6.860806 
1 1 1 -12 18 3  o 50.866  2.4291 623.295   58.918  623.295   58.918  0.0000    0.0000  50.866  2.4291 ?       ?      ?              ?        
1 1 1 -12 18 4  o 22.587  2.3840 124.126   25.644  119.810   36.777  128.210   35.775  22.192  3.4754 22.983  3.2643 -0.7918396     4.768003 
1 1 1 -12 18 5  o 13.636  2.9504 44.407    23.078  13.514    34.604  69.156    30.972  10.777  4.3540 16.496  3.9826 -5.719434      5.900721 
1 1 1 -12 18 6  o 15.573  2.9798 62.303    22.917  49.296    34.446  72.631    30.695  14.226  4.5183 16.920  3.8862 -2.694318      5.959646 
1 1 1 -12 18 7  o 21.597  2.6277 115.002   25.903  154.264   38.408  82.242    35.083  25.224  3.1931 17.970  4.1740 7.254286       5.255339 
1 1 1 -12 18 8  o 26.265  2.1823 167.309   27.300  172.074   38.071  162.265   39.168  26.662  2.9944 25.867  3.1754 0.7953014      4.364646 
1 1 1 -12 18 9  o 61.906  1.6771 923.157   49.469  968.704   70.164  878.136   69.758  63.438  2.3194 60.374  2.4231 3.064457       3.354236 
1 1 1 -12 18 10 o 44.348  1.7590 473.433   37.155  444.692   51.313  505.110   53.870  42.932  2.5065 45.764  2.4686 -2.831715      3.517980 
1 1 1 -12 18 11 o 29.083  2.1005 208.344   28.659  241.926   39.661  171.650   41.458  31.628  2.6297 26.538  3.2761 5.090221       4.200917 
1 1 1 -12 18 12 o 23.747  2.2876 138.645   25.682  156.649   35.970  119.920   36.682  25.374  2.9728 22.119  3.4777 3.254656       4.575170 
1 1 1 -12 18 13 o 14.329  3.5176 46.075    30.297  67.175    43.424  26.062    42.292  16.206  5.0632 12.452  4.8845 3.753910       7.035248 
1 1 1 -12 18 14 o 38.905  2.1498 366.511   38.329  388.187   64.453  354.651   47.675  39.644  3.4094 38.165  2.6196 1.479172       4.299589 
1 1 1 -12 18 15 o 8.6700  2.6597 -7.8792   20.125  14.065    33.187  -20.6425  25.310  10.456  4.2499 6.8840  3.1990 3.571994       5.319308 
1 1 1 -12 18 16 o 25.067  2.2667 157.572   26.932  172.177   37.494  142.004   38.709  26.348  2.9843 23.787  3.4127 2.561020       4.533481 
1 1 1 -12 18 17 o 23.225  3.5813 151.305   38.546  150.388   54.497  152.223   54.527  23.145  5.0775 23.306  5.0521 -0.1617393     7.162690 
1 1 1 -12 18 18 o 7.6664  2.4195 -10.4639  18.777  -28.4725  27.108  6.1463    26.034  6.6584  3.1607 8.6745  3.6641 -2.016102      4.838958 
1 1 1 -12 18 19 o 10.074  2.8026 21.003    19.784  17.139    27.586  25.095    28.387  9.6627  3.8933 10.485  4.0323 -0.8224745     5.605132 
1 1 1 -12 18 20 o 36.627  1.8812 347.468   32.721  307.795   45.258  390.915   47.362  34.321  2.7654 38.933  2.5511 -4.612301      3.762376 
1 1 1 -12 18 21 o 6.2532  2.1107 -23.3276  17.643  -17.8833  24.101  -29.6146  25.899  6.3905  3.0176 6.1160  2.9521 0.2745080      4.221498 
1 1 1 -12 19 1  o 13.337  3.3519 33.662    26.920  63.243    43.963  15.918    34.049  15.855  5.1117 10.819  4.3373 5.036427       6.703846 
1 1 1 -12 19 2  o 32.365  2.8699 259.449   44.201  280.219   62.911  239.200   62.115  33.686  3.9165 31.044  4.1961 2.642101       5.739841 
1 1 1 -12 19 3  f 32.379  2.0047 254.060   30.781  291.504   44.481  219.652   42.640  34.694  2.6887 30.064  2.9743 4.629906       4.009422 
1 1 1 -12 19 4  o 29.359  2.0713 209.287   28.940  207.294   42.162  211.063   39.796  29.209  3.0270 29.509  2.8282 -0.2993450     4.142646 
1 1 1 -12 19 5  o 33.125  1.9710 264.037   30.984  303.163   45.687  230.718   42.161  35.397  2.7067 30.852  2.8658 4.544836       3.941933 
1 1 1 -12 19 6  o 12.337  3.0695 33.794    22.378  31.855    33.276  35.395    30.237  12.265  4.4331 12.410  4.2469 -0.1457253     6.139042 
1 1 1 -12 19 7  o 22.837  2.5586 132.611   26.453  108.075   39.419  152.715   35.681  20.592  4.1576 25.083  2.9832 -4.490662      5.117143 
1 1 1 -12 19 8  o 29.061  2.1143 205.241   29.281  200.165   41.771  210.146   41.058  28.696  3.0526 29.426  2.9261 -0.7295990     4.228551 
1 1 1 -12 19 9  o 23.515  3.1104 140.470   32.504  137.365   54.717  142.163   40.407  22.938  5.1309 24.092  3.5172 -1.154190      6.220724 
1 1 1 -12 19 10 o 22.786  2.6739 131.759   27.587  93.792    38.587  171.458   39.457  19.059  4.3426 26.512  3.1210 -7.452913      5.347771 
1 1 1 -12 19 11 o 12.934  3.1145 39.312    22.930  37.266    31.091  41.752    33.955  12.608  4.3065 13.260  4.5005 -0.6514750     6.228992 
1 1 1 -12 19 12 o 37.552  1.8394 342.817   32.926  355.329   46.837  330.592   46.297  38.239  2.5686 36.866  2.6336 1.372833       3.678809 
1 1 1 -12 19 13 f 10.329  3.0445 7.2843    23.917  0.9795    29.646  19.037    40.476  9.0102  3.8613 11.649  4.7080 -2.638286      6.088944 
1 1 1 -12 19 14 o 22.609  3.2703 136.058   34.077  154.922   48.579  117.783   47.814  24.313  4.3497 20.904  4.8847 3.409739       6.540675 
1 1 1 -12 19 15 o 9.5688  2.7656 8.6252    20.688  22.775    29.126  -5.7832   29.391  10.728  4.0942 8.4096  3.7190 2.318335       5.531153 
1 1 1 -12 19 16 o 9.3364  2.7562 6.3637    20.987  -6.7195   29.871  19.118    29.493  8.3526  3.7186 10.320  4.0691 -1.967518      5.512322 
1 1 1 -12 19 17 o 25.194  2.8326 159.242   32.213  129.833   39.630  216.519   55.305  21.908  3.9382 28.479  4.0724 -6.571077      5.665123 
1 1 1 -12 19 18 o 13.624  2.9959 52.969    21.543  50.211    31.693  55.339    29.373  13.304  4.3441 13.945  4.1268 -0.6414423     5.991768 
1 1 1 -12 19 19 o 10.996  2.8448 32.494    19.468  33.820    27.577  31.177    27.486  11.141  4.0343 10.851  4.0120 0.2898836      5.689571 
1 1 1 -12 19 20 o 13.662  2.7883 57.693    20.912  83.708    29.327  30.784    29.826  16.748  3.7638 10.576  4.1149 6.171636       5.576612 
1 1 1 -12 20 1  o 12.552  3.2346 32.107    27.638  -12.2362  47.506  54.793    33.980  10.500  4.6810 14.603  4.4653 -4.103170      6.469184 
1 1 1 -12 20 2  o 18.479  3.8287 90.388    36.343  108.101   51.583  72.929    51.212  20.103  5.3041 16.854  5.5229 3.248304       7.657465 
1 1 1 -12 20 3  o 20.518  2.7463 108.196   25.950  76.199    36.600  140.542   36.800  17.100  4.4469 23.936  3.2240 -6.836823      5.492647 
1 1 1 -12 20 4  o 11.450  3.0334 25.197    22.385  31.710    33.009  19.651    30.459  12.156  4.4119 10.744  4.1644 1.411700       6.066894 
1 1 1 -12 20 5  o 26.527  2.3045 175.847   28.516  146.772   42.434  199.789   38.507  24.398  3.6473 28.657  2.8179 -4.258856      4.609088 
1 1 1 -12 20 6  o 11.929  2.9697 24.548    22.399  54.802    34.425  2.3373    29.496  14.711  4.4938 9.1458  3.8836 5.565530       5.939423 
1 1 1 -12 20 7  o 26.712  2.1742 172.404   27.534  192.649   41.753  156.825   36.628  28.076  3.1187 25.348  3.0302 2.727234       4.348429 
1 1 1 -12 20 8  o 20.924  2.7219 113.184   26.041  85.613    37.989  137.622   35.766  18.137  4.4304 23.711  3.1632 -5.573929      5.443766 
1 1 1 -12 20 9  o 26.520  2.2166 171.076   27.861  146.865   37.842  199.735   41.172  24.460  3.2444 28.579  3.0211 -4.119507      4.433170 
1 1 1 -12 20 10 o 22.340  2.4615 123.023   26.176  117.959   35.753  128.874   38.430  21.857  3.4303 22.823  3.5313 -0.9655037     4.923089 
1 1 1 -12 20 11 o 8.9885  2.6736 -0.2061   20.454  -18.6929  29.097  17.854    28.759  7.6486  3.5095 10.328  4.0344 -2.679722      5.347244 
1 1 1 -12 20 12 o 20.906  2.5757 110.997   25.075  119.143   35.457  102.847   35.467  21.887  3.3972 19.924  3.8725 1.962761       5.151437 
1 1 1 -12 20 13 o 24.506  2.2931 150.088   26.687  156.161   36.661  143.243   38.923  25.091  3.0641 23.920  3.4124 1.171377       4.586208 
1 1 1 -12 20 14 o 20.285  3.4315 112.985   32.758  124.667   47.742  102.592   45.031  21.310  4.8120 19.260  4.8933 2.050173       6.862949 
1 1 1 -12 20 15 o 8.6400  2.6647 -1.0306   20.733  3.8946    28.029  -6.9816   30.811  8.8296  3.7685 8.4505  3.7684 0.3790646      5.329329 
1 1 1 -12 20 16 o 16.314  3.0037 74.512    23.604  76.768    33.182  72.202    33.584  16.591  4.1925 16.037  4.3025 0.5538406      6.007352 
1 1 1 -12 20 17 o 11.744  2.9789 33.853    22.202  15.937    30.881  53.023    31.943  9.8776  4.0667 13.611  4.3540 -3.733536      5.957830 
1 1 1 -12 20 18 o 9.9055  2.7533 20.630    19.615  8.3149    27.954  32.575    27.530  8.7942  3.7586 11.017  4.0244 -2.222501      5.506666 
1 1 1 -12 20 19 o 10.765  2.9250 31.606    20.750  27.725    26.708  37.518    32.958  10.199  3.9138 11.331  4.3479 -1.132228      5.849950 
1 1 1 -12 21 1  o 14.463  3.4622 54.094    28.874  33.845    48.486  65.222    35.943  13.276  5.2229 15.649  4.5464 -2.372986      6.924496 
1 1 1 -12 21 2  o 16.205  3.6575 67.957    34.636  27.348    51.987  100.370   46.445  13.157  5.3294 19.252  5.0108 -6.094542      7.315061 
1 1 1 -12 21 3  o 26.157  2.6207 171.006   30.627  171.582   53.439  170.724   37.374  25.971  4.3151 26.343  2.9752 -0.3722134     5.241374 
1 1 1 -12 21 4  o 13.714  3.3247 40.042    25.027  65.808    44.472  28.099    30.277  15.942  5.1414 11.485  4.2167 4.456919       6.649401 
1 1 1 -12 21 5  o 22.698  2.5674 127.626   26.418  175.568   40.113  90.901    35.108  26.699  3.1507 18.698  4.0544 8.001467       5.134709 
1 1 1 -12 21 6  o 13.161  3.0564 42.938    22.499  32.157    34.043  51.299    29.979  12.204  4.4727 14.119  4.1667 -1.914790      6.112763 
1 1 1 -12 21 7  o 10.637  2.8907 19.264    21.327  4.0128    32.093  31.326    28.541  9.5694  4.0565 11.704  4.1194 -2.134768      5.781410 
1 1 1 -12 21 8  o 10.592  2.7933 14.911    21.569  -17.1585  31.655  42.701    29.468  8.1293  3.7036 13.055  4.1826 -4.925465      5.586630 
1 1 1 -12 21 9  o 24.315  2.2797 146.279   26.393  136.187   36.986  156.751   37.675  23.437  3.3095 25.193  3.1361 -1.756620      4.559387 
1 1 1 -12 21 10 o 30.675  2.0743 233.197   30.119  261.891   42.297  203.678   42.900  32.672  2.7148 28.678  3.1371 3.994169       4.148659 
1 1 1 -12 21 11 o 18.348  2.9003 88.900    24.746  95.638    35.573  82.582    34.446  19.056  4.0402 17.640  4.1623 1.416225       5.800640 
1 1 1 -12 21 12 o 12.026  3.0410 33.891    22.175  39.091    31.316  28.662    31.403  12.566  4.3211 11.486  4.2800 1.079595       6.082020 
1 1 1 -12 21 13 o 13.064  4.2533 44.570    30.391  44.570    30.391  0.0000    0.0000  13.064  4.2533 ?       ?      ?              ?        
1 1 1 -12 21 14 o 10.077  3.0672 5.9009    26.652  2.2102    39.433  9.0048    36.162  10.031  4.3756 10.123  4.2993 -0.9187698E-01 6.134371 
1 1 1 -12 21 15 o 25.892  2.6126 162.563   30.377  136.218   36.288  224.263   55.533  22.922  3.3199 28.863  4.0349 -5.940969      5.225174 
1 1 1 -12 21 16 o 9.2087  2.8894 -3.6923   23.166  18.526    42.483  -13.0951  27.637  10.982  4.6620 7.4354  3.4148 3.546694       5.778842 
1 1 1 -12 21 17 o 20.768  2.6379 121.484   25.474  112.900   36.481  129.652   35.587  19.709  4.0179 21.826  3.4192 -2.117044      5.275872 
1 1 1 -12 21 18 o 12.699  2.9810 50.330    21.719  36.487    31.191  63.360    30.261  11.201  4.2460 14.196  4.1853 -2.994922      5.961954 
1 1 1 -12 22 1  o 14.814  3.5630 51.831    28.731  83.922    51.043  36.948    34.761  17.189  5.5044 12.438  4.5255 4.751005       7.125918 
1 1 1 -12 22 2  o 15.328  3.3869 64.209    27.717  72.565    36.024  52.085    43.392  16.339  4.4866 14.317  5.0749 2.022132       6.773788 
1 1 1 -12 22 3  o 19.120  2.8156 97.379    25.322  126.103   35.456  67.476    36.176  22.420  3.3165 15.821  4.5510 6.598675       5.631237 
1 1 1 -12 22 4  o 9.4232  2.8307 4.4601    22.217  0.5876    32.309  7.9334    30.599  9.2608  4.0005 9.5855  4.0059 -0.3247318     5.661390 
1 1 1 -12 22 5  o 13.574  3.0582 47.695    22.660  36.544    33.933  56.670    30.442  12.499  4.4816 14.648  4.1623 -2.149346      6.116385 
1 1 1 -12 22 6  o 10.086  2.8570 13.565    21.062  24.575    31.227  4.3758    28.529  11.126  4.2410 9.0465  3.8292 2.079462       5.713902 
1 1 1 -12 22 7  o 9.5941  2.7945 4.9052    21.323  25.025    31.976  -11.2055  28.614  11.229  4.2889 7.9588  3.5838 3.270617       5.589060 
1 1 1 -12 22 8  o 9.6815  2.9664 0.7680    24.819  0.8611    31.965  0.6267    39.383  9.2311  3.9834 10.132  4.3967 -0.9008875     5.932813 
1 1 1 -12 22 9  o 24.768  2.8661 158.539   31.702  155.616   39.676  163.702   52.723  24.887  3.3433 24.649  4.6562 0.2374458      5.732165 
1 1 1 -12 22 10 o 10.740  2.7324 11.192    22.465  -36.8015  32.715  54.019    30.904  7.2496  3.4503 14.231  4.2379 -6.981436      5.464834 
1 1 1 -12 22 11 o 9.3747  2.7839 5.0957    21.402  18.932    31.476  -6.8020   29.187  10.499  4.1833 8.2504  3.6743 2.248526       5.567813 
1 1 1 -12 22 12 o 14.951  3.0282 60.791    23.262  43.884    32.342  78.912    33.483  12.943  4.3923 16.959  4.1697 -4.015779      6.056317 
1 1 1 -12 22 13 f 16.302  3.0288 74.337    23.899  82.402    34.480  66.881    33.154  17.174  4.2366 15.431  4.3296 1.743299       6.057565 
1 1 1 -12 22 14 o 12.408  4.6792 39.416    37.755  0.0000    0.0000  39.416    37.755  ?       ?      12.408  4.6792 ?              ?        
1 1 1 -12 22 15 o 7.5689  2.4896 -22.9614  22.827  -62.4697  38.363  -1.3068   28.402  6.9036  3.3889 8.2342  3.6479 -1.330630      4.979179 
1 1 1 -12 22 16 o 9.1523  2.9697 -8.4363   29.664  1.4366    40.018  -20.4767  44.193  9.4630  4.2518 8.8416  4.1472 0.6213779      5.939460 
1 1 1 -12 22 17 o 8.4499  2.6857 1.6485    21.103  4.4259    37.892  0.3997    25.409  9.1918  4.1329 7.7080  3.4308 1.483862       5.371350 
1 1 1 -12 23 1  o 13.077  3.6276 32.684    33.118  68.960    53.490  10.135    42.173  15.465  5.6158 10.689  4.5937 4.776084       7.255247 
1 1 1 -12 23 2  o 18.081  3.2996 96.012    29.143  112.796   37.751  71.257    45.847  20.384  4.0266 15.778  5.2284 4.605973       6.599195 
1 1 1 -12 23 3  o 14.232  2.9296 52.659    23.469  86.222    33.261  19.378    33.121  17.829  4.0095 10.634  4.2726 7.195353       5.859235 
1 1 1 -12 23 4  o 13.931  3.1290 51.885    23.803  39.236    33.881  64.213    33.448  12.564  4.4810 15.298  4.3685 -2.734434      6.258090 
1 1 1 -12 23 5  o 8.6805  2.6381 -3.0988   20.325  16.256    30.121  -19.2780  27.539  10.115  4.0708 7.2460  3.3567 2.869109       5.276241 
1 1 1 -12 23 6  o 22.936  2.3173 133.239   25.309  134.380   36.834  132.218   34.833  22.995  3.3592 22.878  3.1930 0.1174297      4.634603 
1 1 1 -12 23 7  o 10.131  2.8511 15.712    20.870  27.558    30.997  5.8890    28.226  11.241  4.2396 9.0218  3.8133 2.219187       5.702183 
1 1 1 -12 23 8  f 16.411  2.9336 71.819    23.687  102.165   35.227  46.776    32.001  19.529  3.9190 13.294  4.3663 6.234762       5.867172 
1 1 1 -12 23 9  o 12.337  2.8303 34.359    22.159  -0.7590   31.784  67.570    30.910  8.9574  3.9173 15.717  4.0862 -6.759921      5.660602 
1 1 1 -12 23 10 o 18.573  2.8415 94.010    24.410  98.070    35.534  90.383    33.589  18.941  4.0566 18.206  3.9801 0.7348194      5.683070 
1 1 1 -12 23 11 o 15.996  3.0290 71.933    23.621  65.021    32.908  79.280    33.925  15.186  4.3320 16.807  4.2348 -1.621531      6.057991 
1 1 1 -12 23 12 o 13.553  3.0725 51.569    22.827  40.796    32.414  62.168    32.151  12.358  4.3856 14.747  4.3045 -2.388880      6.145063 
1 1 1 -12 23 13 o 23.391  2.3114 144.393   25.776  147.530   36.445  141.254   36.462  23.673  3.2285 23.109  3.3088 0.5638828      4.622890 
1 1 1 -12 23 14 o 14.360  3.2408 64.204    25.278  70.668    32.491  54.291    40.235  15.346  4.2791 13.374  4.8684 1.971550       6.481633 
1 1 1 -12 23 15 o 27.872  3.1953 238.575   41.251  218.391   58.896  258.011   57.794  26.110  4.9107 29.635  4.0897 -3.524864      6.390666 
1 1 1 -12 23 16 o 8.2026  2.7266 -23.0046  28.456  5.5268    38.475  -57.4540  42.278  9.2147  4.1519 7.1906  3.5354 2.024109       5.453211 
1 1 1 -12 24 1  o 10.510  3.2494 1.9748    32.010  34.773    47.087  -26.2068  43.648  12.257  5.0312 8.7618  4.1135 3.495538       6.498769 
1 1 1 -12 24 2  o 9.0006  2.7543 -5.2324   24.387  24.164    31.251  -51.0082  38.998  10.616  4.1877 7.3853  3.5787 3.230520       5.508544 
1 1 1 -12 24 3  o 12.277  3.2469 38.823    26.626  51.925    31.801  8.1003    48.696  13.565  4.3449 10.989  4.8261 2.576245       6.493769 
1 1 1 -12 24 4  o 14.094  3.4852 54.813    27.493  53.145    33.010  58.590    49.675  13.751  4.4291 14.437  5.3824 -0.6861200     6.970408 
1 1 1 -12 24 5  o 10.892  2.9604 26.261    21.643  28.451    30.945  24.164    30.282  11.120  4.2258 10.664  4.1470 0.4560881      5.920712 
1 1 1 -12 24 6  o 10.338  2.9203 19.083    22.022  28.561    31.390  9.8951    30.905  11.167  4.2531 9.5094  4.0031 1.657266       5.840666 
1 1 1 -12 24 7  o 16.959  2.9692 80.893    24.021  69.060    33.616  93.238    34.337  15.585  4.3549 18.332  4.0371 -2.747270      5.938307 
1 1 1 -12 24 8  o 13.625  2.9725 52.088    21.321  47.228    31.215  56.338    29.192  13.074  4.3132 14.176  4.0913 -1.102085      5.944939 
1 1 1 -12 24 9  o 10.778  2.7419 24.388    20.338  -4.1663   29.982  48.726    27.681  8.3487  3.7206 13.208  4.0285 -4.859586      5.483712 
1 1 1 -12 24 10 o 13.015  3.0236 47.642    21.723  53.354    31.601  42.526    29.911  13.631  4.3275 12.399  4.2240 1.231589       6.047276 
1 1 1 -12 24 11 o 9.2298  2.7478 9.3020    21.040  21.326    29.716  -2.7851   29.793  10.146  4.0574 8.3135  3.7066 1.832542       5.495543 
1 1 1 -12 24 12 o 9.8791  2.8491 18.832    21.170  24.332    31.124  14.096    28.879  10.403  4.1551 9.3555  3.8992 1.047029       5.698149 
1 1 1 -12 24 13 o 14.210  3.0946 62.364    23.162  73.511    33.889  52.593    31.731  15.342  4.4023 13.078  4.3504 2.264699       6.189208 
1 1 1 -12 24 14 o 20.211  2.6437 119.249   24.771  141.474   35.865  98.978    34.253  22.480  3.3458 17.941  4.0941 4.538380       5.287362 
1 1 1 -12 25 1  o 9.3104  3.0243 -7.4073   31.208  -27.4234  46.866  8.5401    41.833  8.7358  4.1495 9.8850  4.4007 -1.149190      6.048542 
1 1 1 -12 25 2  o 7.7348  2.5270 -15.9923  21.961  -29.2765  29.764  -0.1183   32.536  6.8161  3.2569 8.6535  3.8646 -1.837370      5.054002 
1 1 1 -12 25 3  o 8.4717  2.6665 -1.1495   21.733  -6.4211   29.994  4.6771    31.533  8.0326  3.6382 8.9108  3.8993 -0.8781738     5.333024 
1 1 1 -12 25 4  o 11.891  2.9579 38.402    22.198  17.497    32.729  56.212    30.209  9.9937  4.1569 13.788  4.2091 -3.794643      5.915751 
1 1 1 -12 25 5  o 10.692  2.8864 22.635    21.955  48.218    32.132  0.2327    30.069  12.873  4.3780 8.5103  3.7627 4.363133       5.772769 
1 1 1 -12 25 6  o 14.659  3.0521 63.997    23.902  41.706    34.280  85.089    33.346  12.237  4.4877 17.080  4.1378 -4.843244      6.104156 
1 1 1 -12 25 7  o 6.1555  2.1030 -34.7037  18.693  -33.7888  26.036  -35.6771  26.854  6.1292  2.9589 6.1817  2.9892 -0.5248260E-01 4.205946 
1 1 1 -12 25 8  o 10.960  2.8791 28.556    20.774  46.931    30.732  13.097    28.189  12.690  4.2818 9.2297  3.8500 3.459864       5.758172 
1 1 1 -12 25 9  o 10.327  2.8430 25.587    20.083  24.009    30.393  26.810    26.757  10.300  4.1086 10.353  3.9306 -0.5277920E-01 5.685994 
1 1 1 -12 25 10 o 8.5277  2.5583 2.4557    19.250  25.209    27.915  -18.1764  26.582  10.185  3.9758 6.8705  3.2207 3.314458       5.116602 
1 1 1 -12 25 11 o 11.867  2.8561 38.603    20.946  64.608    30.541  15.509    28.780  14.448  4.1890 9.2873  3.8835 5.160457       5.712233 
1 1 1 -12 25 12 o 8.6550  2.6029 5.1292    19.591  28.618    29.520  -13.3600  26.190  10.351  4.0743 6.9588  3.2406 3.392257       5.205854 
1 1 1 -12 26 2  o 8.7030  2.7331 6.0761    22.661  1.6952    31.126  11.017    33.054  8.3274  3.7449 9.0786  3.9820 -0.7511892     5.466282 
1 1 1 -12 26 3  o 8.8376  2.6658 3.7773    21.644  32.247    30.608  -24.6965  30.610  10.693  4.1661 6.9823  3.3270 3.710563       5.331581 
1 1 1 -12 26 4  o 11.901  3.1046 43.580    23.422  50.501    33.065  36.609    33.183  12.575  4.4329 11.227  4.3479 1.348217       6.209278 
1 1 1 -12 26 5  o 18.064  2.9872 101.939   25.542  121.618   36.058  82.119    36.187  20.252  3.8750 15.875  4.5474 4.377109       5.974499 
1 1 1 -12 26 6  o 9.4297  2.7927 16.606    21.197  11.288    30.066  21.862    29.889  9.0180  3.8773 9.8414  4.0204 -0.8234072     5.585375 
1 1 1 -12 26 7  f 15.575  3.0438 76.881    23.365  76.258    33.293  77.487    32.799  15.478  4.3371 15.671  4.2720 -0.1930256     6.087673 
1 1 1 -12 26 8  f 11.444  2.9119 39.085    21.020  25.241    31.011  50.852    28.591  10.137  4.1126 12.751  4.1235 -2.613396      5.823850 
1 1 1 -12 26 9  o 8.1610  2.5509 3.1492    19.509  9.8387    28.860  -2.4799   26.474  8.7091  3.7715 7.6128  3.4358 1.096349       5.101846 
1 1 1 -12 26 10 o 12.568  2.9738 51.581    21.128  45.566    30.647  57.029    29.168  11.884  4.2593 13.253  4.1512 -1.368895      5.947616 
1 1 1 -11 0  1  o 126.679 2.6513 3828.24   159.509 4168.57   233.518 3530.54   218.400 131.956 3.7178 121.402 3.7809 -0.000000      0.000000 
1 1 1 -11 0  2  o 36.257  3.1050 334.539   48.718  244.908   68.945  423.922   68.850  30.816  5.1158 41.697  3.5204 -0.000000      0.000000 
1 1 1 -11 0  3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -11 0  4  o 52.139  2.4931 659.372   61.167  688.906   84.908  627.508   88.193  53.407  3.3646 50.872  3.6799 -0.000000      0.000000 
1 1 1 -11 0  5  o 118.188 2.5648 3344.20   144.236 3337.60   202.977 3350.92   204.998 118.072 3.6128 118.304 3.6417 -0.000000      0.000000 
1 1 1 -11 0  6  o 124.414 2.6215 3705.21   155.202 3770.90   220.505 3640.72   218.487 125.512 3.6915 123.317 3.7232 -0.000000      0.000000 
1 1 1 -11 0  7  o 27.171  3.7451 197.629   41.754  146.737   57.914  252.721   60.255  22.608  6.2124 31.733  4.1844 -0.000000      0.000000 
1 1 1 -11 0  8  o 90.279  2.3844 1953.85   102.321 1945.08   145.051 1962.55   144.360 90.074  3.3879 90.484  3.3562 -0.000000      0.000000 
1 1 1 -11 0  9  o 37.327  2.6519 341.871   46.027  355.566   67.580  330.021   62.859  38.023  3.8154 36.631  3.6841 -0.000000      0.000000 
1 1 1 -11 0  10 o 89.569  2.3701 1924.51   100.840 1850.85   142.866 1997.63   142.353 87.843  3.4225 91.296  3.2795 -0.000000      0.000000 
1 1 1 -11 0  11 o 78.928  2.3128 1495.16   86.681  1492.38   124.030 1497.82   121.190 78.849  3.3120 79.007  3.2290 -0.000000      0.000000 
1 1 1 -11 0  12 o 47.245  2.4299 540.841   53.815  548.185   80.336  534.863   72.480  47.501  3.5940 46.988  3.2712 -0.000000      0.000000 
1 1 1 -11 0  13 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -11 0  14 o 19.258  4.2376 113.720   34.892  90.902    51.039  133.741   47.808  16.523  6.6500 21.993  5.2544 -0.000000      0.000000 
1 1 1 -11 0  15 o 62.235  2.3742 934.174   69.909  931.743   101.224 936.390   96.664  62.139  3.4403 62.330  3.2729 -0.000000      0.000000 
1 1 1 -11 0  16 o 42.727  2.4883 445.164   49.761  489.402   71.708  404.073   69.109  44.847  3.3980 40.607  3.6360 -0.000000      0.000000 
1 1 1 -11 0  17 o 33.968  2.6322 286.222   41.328  281.943   58.177  290.582   58.719  33.697  3.7382 34.238  3.7066 -0.000000      0.000000 
1 1 1 -11 0  18 o 42.155  2.5407 435.677   49.910  381.628   69.631  492.787   71.575  39.342  3.7926 44.967  3.3820 -0.000000      0.000000 
1 1 1 -11 0  19 o 85.922  2.3874 1779.69   97.463  1782.58   138.911 1776.89   136.781 85.984  3.4000 85.859  3.3524 -0.000000      0.000000 
1 1 1 -11 0  20 o 67.145  2.3291 1089.41   74.096  1027.70   103.132 1155.25   106.524 65.154  3.3395 69.136  3.2475 -0.000000      0.000000 
1 1 1 -11 0  21 o 38.285  2.6862 363.820   47.928  357.279   67.489  370.475   68.075  37.919  3.8214 38.651  3.7763 -0.000000      0.000000 
1 1 1 -11 0  22 o 10.551  4.1265 37.887    30.221  32.135    40.380  45.211    45.567  9.8454  5.5763 11.256  6.0840 -0.000000      0.000000 
1 1 1 -11 0  23 o 27.349  3.2011 197.361   38.215  196.150   52.383  198.738   55.875  27.355  4.3439 27.342  4.7030 -0.000000      0.000000 
1 1 1 -11 0  24 o 51.414  2.3858 655.675   57.807  660.607   79.616  650.177   84.068  51.686  3.2600 51.141  3.4844 -0.000000      0.000000 
1 1 1 -11 0  25 o 28.361  3.0084 214.422   37.767  207.383   50.552  223.313   56.816  27.956  4.0369 28.766  4.4617 -0.000000      0.000000 
1 1 1 -11 0  26 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -11 0  27 o 12.675  3.6953 66.900    29.845  104.403   38.998  13.884    46.367  17.519  5.3442 7.8309  5.1050 -0.000000      0.000000 
1 1 1 -11 1  1  o 67.677  2.3394 1093.54   75.498  0.0000    0.0000  1093.54   75.498  ?       ?      67.677  2.3394 ?              ?        
1 1 1 -11 1  2  o 12.293  3.1354 27.162    24.420  45.513    35.006  9.7658    34.083  14.036  4.5646 10.550  4.2996 3.485808       6.270748 
1 1 1 -11 1  3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -11 1  4  o 22.688  2.7376 125.258   28.898  136.179   40.937  114.411   40.799  23.866  3.5971 21.509  4.1279 2.357079       5.475256 
1 1 1 -11 1  5  o 76.468  1.6513 1395.65   60.157  1316.73   84.448  1476.96   85.717  74.271  2.3844 78.664  2.2851 -4.393013      3.302621 
1 1 1 -11 1  6  o 98.808  2.4249 2330.54   114.252 0.0000    0.0000  2330.54   114.252 ?       ?      98.808  2.4249 ?              ?        
1 1 1 -11 1  7  o 37.851  1.8550 342.084   33.467  355.653   47.565  328.780   47.098  38.595  2.5845 37.107  2.6618 1.488338       3.710095 
1 1 1 -11 1  8  o 47.644  1.7192 541.925   39.057  542.624   55.270  541.227   55.201  47.674  2.4312 47.613  2.4313 0.6140137E-01  3.438324 
1 1 1 -11 1  9  o 31.890  1.9897 243.221   30.150  217.699   42.308  269.556   42.976  30.186  2.9392 33.595  2.6827 -3.409172      3.979439 
1 1 1 -11 1  10 o 75.356  1.6207 1354.99   58.218  1310.11   81.356  1402.09   83.344  74.077  2.3032 76.635  2.2807 -2.557358      3.241315 
1 1 1 -11 1  11 o 67.330  1.6134 1082.20   51.794  1061.40   72.676  1103.66   73.833  66.673  2.2859 67.988  2.2774 -1.314514      3.226750 
1 1 1 -11 1  12 o 51.718  1.6543 639.500   40.744  621.328   58.613  656.492   56.678  51.003  2.4100 52.432  2.2669 -1.428761      3.308590 
1 1 1 -11 1  13 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -11 1  14 f 25.529  2.2242 156.190   27.020  158.965   37.232  153.102   39.274  25.772  3.0296 25.285  3.2573 0.4871769      4.448425 
1 1 1 -11 1  15 o 180.760 2.2576 7828.95   194.577 7966.50   277.142 7695.24   273.247 182.327 3.1876 179.193 3.1978 3.133835       4.515203 
1 1 1 -11 1  16 o 64.502  1.6248 995.293   49.970  979.625   70.715  1010.92   70.622  63.993  2.3174 65.011  2.2781 -1.017757      3.249625 
1 1 1 -11 1  17 o 61.037  1.6034 891.725   46.659  889.766   65.356  893.761   66.635  60.970  2.2480 61.103  2.2870 -0.1326027     3.206782 
1 1 1 -11 1  18 o 34.727  1.8393 289.432   30.420  271.146   42.746  308.195   43.300  33.610  2.6672 35.844  2.5333 -2.234432      3.678512 
1 1 1 -11 1  19 o 37.482  1.8111 337.809   32.296  310.086   45.473  366.026   45.876  35.918  2.6549 39.045  2.4640 -3.127365      3.622129 
1 1 1 -11 1  20 o 44.932  1.6786 485.643   35.914  459.160   51.014  511.667   50.570  43.705  2.4478 46.159  2.2975 -2.453671      3.357142 
1 1 1 -11 1  21 o 45.615  2.1226 503.334   43.452  505.317   75.467  502.350   53.145  45.563  3.4735 45.666  2.4405 -0.1035995     4.245162 
1 1 1 -11 1  22 o 13.366  2.9954 43.764    21.424  39.288    29.399  48.832    31.286  12.768  4.1846 13.965  4.2870 -1.196958      5.990772 
1 1 1 -11 1  23 o 44.903  1.7162 489.977   36.737  474.387   51.434  506.212   52.489  44.169  2.4420 45.637  2.4120 -1.468414      3.432360 
1 1 1 -11 1  24 o 23.580  2.1923 139.054   24.585  148.987   34.579  128.900   34.961  24.479  2.9623 22.681  3.2326 1.798569       4.384588 
1 1 1 -11 1  25 o 49.090  1.6908 598.663   39.572  602.349   55.584  594.874   56.351  49.264  2.3662 48.916  2.4158 0.3474617      3.381550 
1 1 1 -11 1  26 o 10.276  4.5497 7.2830    44.111  7.2830    44.111  0.0000    0.0000  10.276  4.5497 ?       ?      ?              ?        
1 1 1 -11 1  27 o 10.112  2.7686 27.421    19.435  36.820    27.080  17.437    27.909  11.037  3.9976 9.1875  3.8315 1.849119       5.537264 
1 1 1 -11 2  1  o 34.475  1.9952 283.694   32.776  268.727   45.661  299.601   47.075  33.537  2.8552 35.413  2.7877 -1.875912      3.990432 
1 1 1 -11 2  2  o 85.654  1.6611 1751.91   67.807  1678.25   95.611  1826.44   96.179  83.841  2.3915 87.468  2.3059 -3.627441      3.322156 
1 1 1 -11 2  3  o 41.192  1.8599 405.102   36.498  429.710   52.101  381.391   51.143  42.421  2.5756 39.963  2.6838 2.458721       3.719742 
1 1 1 -11 2  4  o 50.425  1.7398 607.322   41.809  584.387   59.228  630.101   59.027  49.474  2.5105 51.376  2.4094 -1.901421      3.479671 
1 1 1 -11 2  5  o 97.078  1.7057 2249.70   78.961  2242.48   111.706 2256.91   111.630 96.922  2.4170 97.234  2.4076 -0.3117447     3.411491 
1 1 1 -11 2  6  o 98.203  1.7124 2302.17   80.186  2276.47   113.184 2328.06   113.616 97.653  2.4306 98.754  2.4127 -1.101219      3.424778 
1 1 1 -11 2  7  o 33.682  1.9280 271.258   30.909  290.214   43.710  252.298   43.713  34.862  2.6293 32.502  2.8205 2.360714       3.855945 
1 1 1 -11 2  8  o 36.581  1.8704 320.274   32.546  342.028   45.680  297.845   46.383  37.847  2.5311 35.314  2.7544 2.533775       3.740784 
1 1 1 -11 2  9  o 67.298  1.6041 1081.19   51.477  1092.34   72.894  1070.08   72.705  67.645  2.2598 66.951  2.2773 0.6935272      3.208274 
1 1 1 -11 2  10 o 41.934  1.7160 419.999   34.298  423.307   47.905  416.519   49.128  42.105  2.3860 41.764  2.4669 0.3410683      3.431932 
1 1 1 -11 2  11 o 65.149  1.6317 1013.60   50.683  993.798   71.742  1033.33   71.611  64.512  2.3321 65.785  2.2828 -1.272591      3.263427 
1 1 1 -11 2  12 f 132.382 1.8945 4187.62   119.589 4218.65   169.632 4156.95   168.622 132.870 2.6773 131.895 2.6811 0.9756927      3.788928 
1 1 1 -11 2  13 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -11 2  14 o 56.130  1.6519 752.816   44.211  763.635   62.931  742.273   62.124  56.529  2.3346 55.732  2.3376 0.7964478      3.303763 
1 1 1 -11 2  15 o 66.953  1.6288 1071.87   51.991  1062.53   74.116  1080.91   72.951  66.664  2.3315 67.242  2.2751 -0.5783997     3.257646 
1 1 1 -11 2  16 o 54.487  1.6560 710.324   43.024  704.343   60.930  716.273   60.762  54.257  2.3550 54.717  2.3288 -0.4596710     3.311991 
1 1 1 -11 2  17 o 37.576  1.7816 338.425   31.890  340.777   44.199  335.872   46.056  37.717  2.4575 37.435  2.5800 0.2814255      3.563145 
1 1 1 -11 2  18 o 112.549 1.7964 3038.89   96.406  3070.61   136.710 3007.51   135.969 113.134 2.5341 111.963 2.5467 1.171898       3.592719 
1 1 1 -11 2  19 o 46.253  1.7098 513.528   37.709  515.016   53.451  512.052   53.208  46.319  2.4200 46.186  2.4159 0.1329689      3.419510 
1 1 1 -11 2  20 o 52.179  2.0858 668.673   48.751  621.544   83.273  693.248   60.133  50.641  3.4484 53.717  2.3476 -3.076012      4.171659 
1 1 1 -11 2  21 o 46.148  2.1123 514.193   43.936  520.536   75.814  510.987   53.913  46.246  3.4379 46.051  2.4551 0.1953735      4.224572 
1 1 1 -11 2  22 o 20.440  2.5483 105.566   23.990  121.076   33.263  88.753    34.633  22.274  3.1317 18.605  4.0210 3.669647       5.096689 
1 1 1 -11 2  23 o 39.519  1.7945 380.815   33.734  348.206   47.424  414.215   47.995  37.773  2.6329 41.266  2.4391 -3.492435      3.589052 
1 1 1 -11 2  24 o 36.271  2.2930 331.242   36.937  326.270   64.819  333.633   44.949  35.729  3.8045 36.812  2.5606 -1.083233      4.585956 
1 1 1 -11 2  25 o 11.407  2.8705 31.955    20.015  41.115    27.937  22.295    28.689  12.410  4.0798 10.404  4.0390 2.005621       5.740975 
1 1 1 -11 2  26 o 22.242  5.1227 156.561   53.210  156.561   53.210  0.0000    0.0000  22.242  5.1227 ?       ?      ?              ?        
1 1 1 -11 2  27 o 27.928  2.0483 213.354   27.105  189.207   38.340  237.483   38.325  26.115  3.0788 29.742  2.7024 -3.626425      4.096516 
1 1 1 -11 3  1  o 44.445  1.7960 472.898   37.955  435.237   53.971  509.746   53.387  42.686  2.6515 46.203  2.4232 -3.516483      3.591976 
1 1 1 -11 3  2  o 43.568  1.8091 453.980   37.510  440.369   54.284  466.418   51.890  42.939  2.6511 44.196  2.4622 -1.256989      3.618111 
1 1 1 -11 3  3  o 49.416  1.7666 583.000   41.626  588.731   59.298  577.433   58.447  49.655  2.5043 49.177  2.4924 0.4783859      3.533246 
1 1 1 -11 3  4  o 50.138  1.7494 600.756   41.780  582.642   59.867  617.954   58.334  49.398  2.5415 50.877  2.4045 -1.478771      3.498711 
1 1 1 -11 3  5  o 44.412  1.7686 471.000   37.439  453.626   52.808  488.557   53.086  43.588  2.5407 45.237  2.4609 -1.649044      3.537153 
1 1 1 -11 3  6  o 45.350  1.7817 490.728   38.499  463.970   53.777  518.860   55.139  44.081  2.5583 46.618  2.4804 -2.536671      3.563358 
1 1 1 -11 3  7  o 65.382  1.6314 1020.44   50.859  1037.49   72.123  1003.57   71.728  65.926  2.2942 64.839  2.3199 1.087845       3.262742 
1 1 1 -11 3  8  o 69.073  1.6258 1138.97   53.549  1137.88   75.504  1140.08   75.957  69.040  2.2934 69.107  2.3050 -0.6626892E-01 3.251577 
1 1 1 -11 3  9  o 41.204  2.4256 405.390   47.660  405.390   47.660  0.0000    0.0000  41.204  2.4256 ?       ?      ?              ?        
1 1 1 -11 3  10 o 55.685  1.6288 740.089   43.231  709.383   60.572  771.970   61.719  54.507  2.3304 56.863  2.2762 -2.355576      3.257626 
1 1 1 -11 3  11 o 111.207 1.7681 2953.89   93.761  2946.91   132.652 2960.86   132.543 111.075 2.5045 111.338 2.4965 -0.2632446     3.536215 
1 1 1 -11 3  12 o 114.630 2.2009 3116.79   112.839 3216.93   198.895 3069.26   137.025 115.917 3.5983 113.343 2.5353 2.574158       4.401719 
1 1 1 -11 3  13 o 112.826 2.5344 3042.25   136.355 3042.25   136.355 0.0000    0.0000  112.826 2.5344 ?       ?      ?              ?        
1 1 1 -11 3  14 o 20.705  3.0651 109.433   28.282  91.236    48.399  118.868   34.851  19.134  5.1783 22.276  3.2809 -3.142485      6.130211 
1 1 1 -11 3  15 o 63.684  1.6406 969.706   49.819  971.915   70.740  967.533   70.174  63.755  2.3268 63.612  2.3134 0.1428223      3.281171 
1 1 1 -11 3  16 o 70.142  1.6294 1177.00   54.495  1183.33   77.702  1170.88   76.448  70.327  2.3170 69.958  2.2917 0.3685608      3.258863 
1 1 1 -11 3  17 o 100.759 1.7251 2432.15   82.886  2446.31   117.440 2418.10   116.999 101.051 2.4372 100.466 2.4422 0.5852966      3.450268 
1 1 1 -11 3  18 o 44.191  1.7667 468.468   37.229  471.715   52.822  465.264   52.478  44.343  2.4981 44.039  2.4990 0.3043098      3.533442 
1 1 1 -11 3  19 o 44.398  2.1415 487.735   42.038  439.828   72.967  511.535   51.431  42.626  3.5898 46.170  2.3360 -3.544365      4.282970 
1 1 1 -11 3  20 o 70.374  2.0927 1229.65   65.618  1093.90   111.775 1301.04   81.055  67.156  3.4904 73.592  2.3098 -6.435768      4.185464 
1 1 1 -11 3  21 o 18.700  3.4088 91.018    32.792  44.331    47.607  133.165   45.234  14.487  5.2922 22.913  4.2979 -8.426388      6.817603 
1 1 1 -11 3  22 o 24.943  2.1838 151.837   25.438  114.175   34.876  194.645   37.183  21.579  3.3894 28.308  2.7546 -6.729267      4.367564 
1 1 1 -11 3  23 o 10.493  2.7930 19.056    20.010  34.503    27.671  2.1235    28.970  11.996  4.0628 8.9894  3.8338 3.006624       5.586082 
1 1 1 -11 3  24 o 13.410  2.8235 47.061    20.495  65.233    28.202  26.722    29.835  15.676  3.8100 11.144  4.1680 4.532640       5.646942 
1 1 1 -11 3  25 o 28.571  1.9785 204.802   26.746  172.550   36.319  243.021   39.536  26.057  2.9230 31.084  2.6673 -5.027754      3.957037 
1 1 1 -11 3  26 o 28.328  2.6927 229.591   32.125  240.815   39.219  206.702   56.006  30.503  2.6963 26.153  4.6619 4.350414       5.385442 
1 1 1 -11 3  27 o 15.793  2.6433 77.614    21.602  114.726   30.654  40.998    30.448  20.193  3.1834 11.393  4.2206 8.800091       5.286519 
1 1 1 -11 4  1  o 94.217  2.4111 2119.78   108.322 2119.78   108.322 0.0000    0.0000  94.217  2.4111 ?       ?      ?              ?        
1 1 1 -11 4  2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -11 4  3  o 76.035  2.3380 1380.23   84.769  0.0000    0.0000  1380.23   84.769  ?       ?      76.035  2.3380 ?              ?        
1 1 1 -11 4  4  o 77.542  1.6558 1435.36   61.220  1442.62   87.137  1428.29   86.029  77.735  2.3507 77.349  2.3324 0.3861389      3.311535 
1 1 1 -11 4  5  o 42.002  1.8071 421.523   36.119  456.198   51.407  387.717   50.759  43.712  2.4663 40.293  2.6418 3.418339       3.614119 
1 1 1 -11 4  6  o 42.237  1.8071 425.976   36.394  430.234   51.555  421.747   51.385  42.447  2.5470 42.026  2.5641 0.4211960      3.614132 
1 1 1 -11 4  7  f 96.328  1.6944 2214.65   77.809  2285.89   111.062 2145.98   109.044 97.850  2.3803 94.806  2.4120 3.043495       3.388734 
1 1 1 -11 4  8  o 63.176  1.6445 952.881   49.539  962.013   70.036  943.738   70.081  63.479  2.3137 62.872  2.3375 0.6066780      3.288977 
1 1 1 -11 4  9  o 60.125  1.6423 863.138   47.082  872.083   66.556  854.178   66.613  60.437  2.3094 59.813  2.3355 0.6245651      3.284507 
1 1 1 -11 4  10 o 86.613  1.6591 1790.76   68.512  1833.95   97.848  1749.22   95.961  87.638  2.3414 85.589  2.3512 2.049156       3.318195 
1 1 1 -11 4  11 o 18.541  2.8314 84.087    25.065  116.629   36.330  54.529    34.625  22.078  3.4509 15.003  4.4899 7.074547       5.662833 
1 1 1 -11 4  12 o 56.251  2.3891 755.847   64.082  0.0000    0.0000  755.847   64.082  ?       ?      56.251  2.3891 ?              ?        
1 1 1 -11 4  13 o 112.357 2.5021 3023.98   134.044 3086.55   190.646 2962.81   188.506 113.509 3.5222 111.205 3.5548 2.303513       5.004280 
1 1 1 -11 4  14 o 44.568  2.4496 475.453   52.015  458.475   71.792  494.214   75.467  43.733  3.4426 45.403  3.4857 -1.669472      4.899151 
1 1 1 -11 4  15 o 52.895  1.6623 668.606   41.911  687.744   60.360  650.789   58.240  53.625  2.3605 52.166  2.3413 1.459309       3.324655 
1 1 1 -11 4  16 o 49.690  1.6612 590.979   39.346  611.955   55.781  570.208   55.508  50.570  2.3132 48.809  2.3849 1.761002       3.322435 
1 1 1 -11 4  17 f 58.928  1.6493 831.672   46.340  849.859   65.756  813.729   65.315  59.570  2.3149 58.286  2.3500 1.283970       3.298676 
1 1 1 -11 4  18 o 69.949  1.6510 1173.51   55.045  1211.53   77.722  1135.24   77.969  71.093  2.2926 68.805  2.3764 2.288437       3.302038 
1 1 1 -11 4  19 o 10.475  2.9112 15.298    21.384  21.396    30.766  9.5990    29.742  11.078  4.2127 9.8719  4.0191 1.206281       5.822360 
1 1 1 -11 4  20 o 69.226  2.3314 1160.43   76.946  1190.74   109.863 1131.24   107.802 70.117  3.2859 68.335  3.3082 1.781601       4.662758 
1 1 1 -11 4  21 o 28.591  2.8516 200.107   38.679  229.841   56.435  173.768   53.116  30.621  3.8650 26.560  4.1938 4.060232       5.703194 
1 1 1 -11 4  22 o 28.418  2.0003 196.093   27.067  182.354   37.388  211.225   39.236  27.367  2.8650 29.469  2.7921 -2.102207      4.000512 
1 1 1 -11 4  23 o 49.678  1.6924 600.847   40.086  592.937   56.871  608.657   56.510  49.343  2.4171 50.013  2.3695 -0.6702347     3.384804 
1 1 1 -11 4  24 o 43.666  1.7242 469.050   35.897  459.680   50.384  478.711   51.157  43.219  2.4447 44.112  2.4320 -0.8926926     3.448400 
1 1 1 -11 4  25 o 12.174  2.5776 31.270    19.718  -5.7130   26.843  74.607    29.058  7.8560  3.5093 16.491  3.7764 -8.635457      5.155224 
1 1 1 -11 4  26 o 17.799  3.0113 81.775    25.870  42.833    31.577  161.275   45.118  12.152  4.3269 23.446  4.1892 -11.29371      6.022571 
1 1 1 -11 5  1  o 105.593 1.7459 2662.77   87.905  2690.53   125.029 2635.62   123.616 106.138 2.4704 105.049 2.4677 1.088425       3.491760 
1 1 1 -11 5  2  o 45.325  1.7881 489.611   38.524  546.897   55.798  437.428   53.254  47.856  2.4451 42.794  2.6097 5.061348       3.576185 
1 1 1 -11 5  3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -11 5  4  o 101.240 1.7334 2447.27   83.677  2458.01   119.082 2436.80   117.606 101.459 2.4613 101.022 2.4414 0.4376450      3.466771 
1 1 1 -11 5  5  o 117.730 3.6350 3315.29   204.064 3315.29   204.064 0.0000    0.0000  117.730 3.6350 ?       ?      ?              ?        
1 1 1 -11 5  6  o 139.356 2.3840 4662.26   149.436 4584.83   257.393 4701.63   183.536 138.415 3.8997 140.298 2.7434 -1.883133      4.768028 
1 1 1 -11 5  7  o 79.902  2.0073 1506.65   71.935  1579.59   126.590 1471.87   87.421  81.287  3.2658 78.517  2.3349 2.769966       4.014651 
1 1 1 -11 5  8  o 164.987 2.1223 6503.07   166.945 6663.48   238.335 6348.54   233.920 166.985 2.9931 162.989 3.0097 3.995972       4.244697 
1 1 1 -11 5  9  o 32.519  1.9525 252.651   30.238  235.922   42.420  269.932   43.115  31.423  2.8310 33.615  2.6898 -2.192158      3.905066 
1 1 1 -11 5  10 o 112.330 1.7674 3013.81   94.670  3023.30   134.157 3004.40   133.613 112.506 2.5007 112.154 2.4983 0.3519669      3.534830 
1 1 1 -11 5  11 f 67.244  1.6262 1079.78   52.143  1090.07   74.159  1069.72   73.332  67.560  2.3019 66.927  2.2978 0.6335602      3.252486 
1 1 1 -11 5  12 o 68.136  2.3116 1109.34   75.044  1154.90   108.831 1068.04   103.618 69.466  3.2854 66.806  3.2527 2.660690       4.623211 
1 1 1 -11 5  13 o 66.389  1.6407 1052.27   51.875  1128.13   74.470  980.750   72.304  68.715  2.2728 64.063  2.3668 4.651199       3.281363 
1 1 1 -11 5  14 o 85.736  2.3658 1762.41   96.694  1778.06   135.530 1746.18   137.994 86.130  3.2999 85.342  3.3909 0.7880478      4.731563 
1 1 1 -11 5  15 o 41.706  1.7753 415.797   35.281  394.582   49.077  438.487   50.754  40.605  2.5347 42.807  2.4864 -2.202511      3.550605 
1 1 1 -11 5  16 o 72.110  1.6278 1244.42   55.955  1288.84   79.549  1200.92   78.721  73.387  2.2732 70.833  2.3306 2.554016       3.255629 
1 1 1 -11 5  17 o 50.805  1.6536 618.351   40.040  645.454   56.958  591.873   56.298  51.910  2.3011 49.701  2.3755 2.208801       3.307220 
1 1 1 -11 5  18 o 96.277  1.7179 2223.73   78.866  2251.79   112.024 2196.16   111.049 96.880  2.4249 95.674  2.4341 1.206345       3.435844 
1 1 1 -11 5  19 o 20.782  2.6563 109.140   25.148  73.595    35.482  145.019   35.648  17.045  4.3507 24.520  3.0489 -7.474298      5.312675 
1 1 1 -11 5  20 o 22.875  3.3168 133.405   34.917  130.715   50.790  135.816   48.081  22.608  4.8560 23.141  4.5194 -0.5322533     6.633692 
1 1 1 -11 5  21 o 30.129  2.7589 223.619   39.491  212.890   57.440  233.236   54.383  29.396  4.0977 30.862  3.6954 -1.465586      5.517869 
1 1 1 -11 5  22 o 42.292  1.7397 433.533   35.068  450.777   49.786  416.552   49.404  43.138  2.4203 41.446  2.4997 1.691677       3.479442 
1 1 1 -11 5  23 o 24.530  2.1674 148.466   25.243  167.810   36.487  130.706   34.961  26.097  2.9319 22.963  3.1927 3.134077       4.334733 
1 1 1 -11 5  24 o 27.357  2.0104 186.130   26.142  166.532   36.036  207.900   37.981  25.804  2.9286 28.909  2.7551 -3.105089      4.020856 
1 1 1 -11 5  25 o 12.116  2.8985 39.498    19.882  40.069    26.916  38.812    29.497  12.161  4.0049 12.072  4.1913 0.8843708E-01  5.797067 
1 1 1 -11 5  26 o 10.733  3.0108 27.654    22.268  23.829    27.918  34.343    36.917  10.049  3.9601 11.417  4.5363 -1.367511      6.021666 
1 1 1 -11 6  1  o 53.502  1.6974 688.641   42.936  592.953   61.298  780.812   60.161  49.820  2.5802 57.185  2.2062 -7.365051      3.394854 
1 1 1 -11 6  2  o 66.582  1.6487 1058.43   52.342  1069.61   74.699  1047.65   73.364  66.927  2.3406 66.238  2.3227 0.6898270      3.297496 
1 1 1 -11 6  3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -11 6  4  o 102.022 2.4628 2485.55   119.814 2485.55   119.814 0.0000    0.0000  102.022 2.4628 ?       ?      ?              ?        
1 1 1 -11 6  5  o 98.771  1.7174 2328.79   80.863  2248.80   113.350 2411.68   115.393 97.043  2.4495 100.499 2.4079 -3.455666      3.434806 
1 1 1 -11 6  6  o 86.849  2.3623 1800.97   97.832  1800.97   97.832  0.0000    0.0000  86.849  2.3623 ?       ?      ?              ?        
1 1 1 -11 6  7  o 129.301 1.8717 3992.89   115.394 4063.26   164.205 3924.23   162.196 130.427 2.6402 128.175 2.6537 2.251907       3.743387 
1 1 1 -11 6  8  o 90.033  2.3751 1935.60   101.968 1935.60   101.968 0.0000    0.0000  90.033  2.3751 ?       ?      ?              ?        
1 1 1 -11 6  9  o 70.550  1.6200 1187.14   54.467  1142.90   75.574  1234.95   78.570  69.184  2.2908 71.916  2.2911 -2.731979      3.239906 
1 1 1 -11 6  10 o 60.462  1.6174 872.763   46.625  862.264   65.209  883.744   66.690  60.090  2.2757 60.833  2.2990 -0.7428818     3.234879 
1 1 1 -11 6  11 o 37.946  1.7762 343.518   31.998  301.074   44.299  389.823   46.270  35.495  2.6173 40.396  2.4020 -4.901340      3.552432 
1 1 1 -11 6  12 o 44.766  2.4486 481.024   52.108  463.911   75.913  496.269   71.654  44.002  3.6179 45.530  3.3004 -1.527435      4.897131 
1 1 1 -11 6  13 o 64.775  1.6209 1001.62   50.028  1058.10   71.941  948.736   69.618  66.543  2.2672 63.007  2.3171 3.535820       3.241826 
1 1 1 -11 6  14 o 87.015  2.3522 1815.47   97.587  1803.13   136.790 1828.26   139.261 86.717  3.3080 87.313  3.3448 -0.5966187     4.704323 
1 1 1 -11 6  15 o 27.662  2.0938 183.388   27.569  198.526   39.458  168.950   38.535  28.781  2.8751 26.543  3.0446 2.238602       4.187555 
1 1 1 -11 6  16 o 20.569  2.5478 106.176   23.732  70.708    33.401  142.338   33.726  16.783  4.1872 24.355  2.9040 -7.571680      5.095644 
1 1 1 -11 6  17 o 66.870  1.6220 1071.19   51.673  1134.70   73.710  1009.83   72.460  68.825  2.2460 64.915  2.3408 3.910393       3.244046 
1 1 1 -11 6  18 f 41.758  1.7577 418.206   34.928  456.705   50.237  382.182   48.596  43.625  2.4150 39.892  2.5546 3.733002       3.515425 
1 1 1 -11 6  19 o 53.170  1.6742 678.867   42.441  696.269   60.437  661.936   59.614  53.844  2.3539 52.495  2.3815 1.348785       3.348438 
1 1 1 -11 6  20 o 40.645  2.5347 401.968   49.122  396.177   68.943  407.940   70.008  40.347  3.5834 40.942  3.5859 -0.5940208     5.069452 
1 1 1 -11 6  21 o 14.225  3.5081 43.229    29.173  63.753    45.911  29.330    37.782  16.053  5.2278 12.396  4.6793 3.657295       7.016105 
1 1 1 -11 6  22 o 64.546  1.6828 1009.74   51.794  1002.60   73.014  1016.97   73.483  64.316  2.3807 64.776  2.3790 -0.4599762     3.365618 
1 1 1 -11 6  23 o 49.901  1.6997 608.916   40.377  642.542   56.745  574.433   57.465  51.340  2.3179 48.462  2.4866 2.877426       3.399421 
1 1 1 -11 6  24 o 23.424  2.1925 137.739   24.415  125.163   33.185  152.581   36.051  22.254  3.1271 24.595  3.0739 -2.340389      4.384950 
1 1 1 -11 6  25 o 12.776  3.1663 43.079    24.062  60.080    36.464  29.966    32.024  14.340  4.6585 11.212  4.2897 3.127986       6.332680 
1 1 1 -11 6  26 o 26.327  2.0809 184.722   26.091  176.677   35.823  193.811   38.077  25.741  2.9185 26.912  2.9671 -1.171505      4.161859 
1 1 1 -11 7  1  o 44.387  1.7384 471.673   36.714  443.127   52.484  499.028   51.378  43.066  2.5557 45.709  2.3572 -2.642883      3.476781 
1 1 1 -11 7  2  o 63.598  1.6614 966.351   50.290  891.504   70.615  1043.38   71.637  61.095  2.4239 66.101  2.2727 -5.006500      3.322712 
1 1 1 -11 7  3  o 93.206  2.4106 2074.73   107.139 2074.73   107.139 0.0000    0.0000  93.206  2.4106 ?       ?      ?              ?        
1 1 1 -11 7  4  o 104.878 2.1753 2686.58   102.241 2456.05   173.863 2808.44   126.408 101.314 3.5988 108.442 2.4445 -7.128609      4.350523 
1 1 1 -11 7  5  o 51.194  2.1449 654.900   49.179  533.799   80.714  726.404   62.021  47.234  3.5836 55.155  2.3582 -7.920979      4.289849 
1 1 1 -11 7  6  o 57.623  2.0256 793.536   52.630  793.152   90.587  793.731   64.662  57.592  3.2986 57.655  2.3520 -0.6295776E-01 4.051231 
1 1 1 -11 7  7  o 119.493 1.8203 3410.44   103.715 3368.51   146.113 3453.03   147.244 118.752 2.5803 120.234 2.5682 -1.481621      3.640529 
1 1 1 -11 7  8  o 122.589 1.8315 3589.99   107.062 3596.30   151.269 3583.65   151.548 122.697 2.5854 122.481 2.5948 0.2168579      3.662979 
1 1 1 -11 7  9  o 70.260  1.6165 1178.18   54.136  1131.88   75.666  1226.73   77.485  68.845  2.3048 71.674  2.2671 -2.828445      3.232986 
1 1 1 -11 7  10 o 49.027  1.6498 574.067   38.569  582.136   54.777  566.133   54.315  49.369  2.3268 48.685  2.3396 0.6837616      3.299676 
1 1 1 -11 7  11 o 84.488  1.6512 1704.95   66.513  1665.59   93.394  1745.45   94.747  83.499  2.3456 85.478  2.3245 -1.979652      3.302307 
1 1 1 -11 7  12 o 36.271  2.6387 319.754   44.969  281.836   66.954  350.915   60.696  34.264  4.0979 38.278  3.3253 -4.013824      5.277356 
1 1 1 -11 7  13 o 82.987  1.6472 1645.75   65.166  1697.45   92.988  1595.84   91.352  84.269  2.3141 81.705  2.3447 2.563965       3.294305 
1 1 1 -11 7  14 o 51.205  2.3658 627.944   57.711  600.928   79.563  657.940   83.837  50.046  3.3340 52.364  3.3575 -2.317898      4.731605 
1 1 1 -11 7  15 o 88.103  2.3775 1857.80   99.881  0.0000    0.0000  1857.80   99.881  ?       ?      88.103  2.3775 ?              ?        
1 1 1 -11 7  16 o 107.417 2.1562 2768.88   104.062 2762.44   127.351 2781.82   180.518 107.366 2.4874 107.468 3.5226 -0.1021042     4.312304 
1 1 1 -11 7  17 o 32.373  1.9135 253.278   29.343  278.908   40.803  225.827   42.227  34.096  2.5096 30.649  2.8893 3.446575       3.827020 
1 1 1 -11 7  18 o 58.311  1.6638 815.832   46.250  843.429   65.822  788.920   65.001  59.289  2.3282 57.333  2.3776 1.955585       3.327656 
1 1 1 -11 7  19 o 20.872  2.6043 107.477   25.370  103.062   35.933  111.865   35.824  20.264  3.8596 21.480  3.4976 -1.215412      5.208622 
1 1 1 -11 7  20 o 67.050  2.0048 1074.26   60.319  1050.46   73.400  1123.76   105.860 66.068  2.3298 68.031  3.2632 -1.963470      4.009559 
1 1 1 -11 7  21 o 54.325  2.0530 718.001   50.586  719.829   62.644  714.575   85.762  54.585  2.4067 54.064  3.3266 0.5211105      4.105931 
1 1 1 -11 7  22 o 23.144  2.3408 132.124   25.818  138.384   36.816  126.066   36.216  23.695  3.2583 22.592  3.3617 1.102993       4.681572 
1 1 1 -11 7  23 o 43.288  1.7281 458.918   35.669  455.994   50.586  461.809   50.301  43.144  2.4589 43.432  2.4288 -0.2883224     3.456150 
1 1 1 -11 7  24 o 12.007  2.7825 35.514    19.645  55.159    27.783  15.869    27.783  14.240  3.9520 9.7731  3.9179 4.467073       5.564914 
1 1 1 -11 7  25 o 19.841  3.6247 126.799   35.177  145.648   45.702  99.401    55.101  22.384  4.4384 17.297  5.7318 5.087526       7.249356 
1 1 1 -11 7  26 o 24.601  2.2230 166.320   25.925  177.288   35.844  154.287   37.543  25.665  2.9288 23.537  3.3450 2.128195       4.446036 
1 1 1 -11 8  1  o 45.304  2.4617 490.402   53.182  490.402   53.182  0.0000    0.0000  45.304  2.4617 ?       ?      ?              ?        
1 1 1 -11 8  2  o 28.770  2.2084 203.360   29.420  153.875   42.832  247.558   40.480  25.353  3.5430 32.186  2.6374 -6.833702      4.416867 
1 1 1 -11 8  3  o 78.589  2.3419 1475.04   87.761  1475.04   87.761  0.0000    0.0000  78.589  2.3419 ?       ?      ?              ?        
1 1 1 -11 8  4  o 150.568 2.8725 5418.55   206.243 5418.55   206.243 0.0000    0.0000  150.568 2.8725 ?       ?      ?              ?        
1 1 1 -11 8  5  o 74.856  1.6467 1338.15   58.777  1328.21   83.140  1348.08   83.106  74.578  2.3379 75.134  2.3196 -0.5565338     3.293358 
1 1 1 -11 8  6  o 83.414  1.6606 1661.65   66.052  1658.89   93.670  1664.38   93.156  83.345  2.3569 83.484  2.3401 -0.1388397     3.321284 
1 1 1 -11 8  7  o 117.344 1.8086 3288.91   101.191 3234.33   142.126 3345.02   144.107 116.356 2.5615 118.331 2.5539 -1.975021      3.617166 
1 1 1 -11 8  8  o 94.657  1.6887 2139.44   76.186  2234.17   108.714 2048.03   106.799 96.718  2.3572 92.597  2.4187 4.120911       3.377382 
1 1 1 -11 8  9  f 30.436  2.0037 220.919   29.026  213.285   39.628  229.755   42.636  29.871  2.7821 31.000  2.8842 -1.128981      4.007321 
1 1 1 -11 8  10 o 64.681  2.0168 1010.14   57.907  1027.78   70.417  973.296   101.770 65.597  2.2512 63.765  3.3470 1.832039       4.033668 
1 1 1 -11 8  11 o 55.189  2.3612 729.830   62.086  764.076   87.782  695.551   87.825  56.491  3.2587 53.887  3.4178 2.603985       4.722360 
1 1 1 -11 8  12 o 39.379  2.5139 372.412   46.787  438.739   67.317  310.432   65.074  42.792  3.2990 35.966  3.7943 6.825356       5.027891 
1 1 1 -11 8  13 o 24.850  2.9121 150.094   30.954  153.584   56.055  148.563   37.128  24.802  4.9135 24.898  3.1272 -0.9626961E-01 5.824211 
1 1 1 -11 8  14 o 70.604  3.2801 1196.49   110.434 0.0000    0.0000  1196.49   110.434 ?       ?      70.604  3.2801 ?              ?        
1 1 1 -11 8  15 o 34.308  1.9267 282.262   31.500  279.675   45.252  284.693   43.876  34.151  2.7788 34.464  2.6698 -0.3126106     3.853476 
1 1 1 -11 8  16 o 31.184  1.9854 235.600   29.236  203.046   42.062  266.028   40.666  29.063  3.0351 33.306  2.5605 -4.242756      3.970891 
1 1 1 -11 8  17 o 50.045  1.6599 600.539   39.608  606.409   56.482  594.859   55.559  50.284  2.3556 49.805  2.3394 0.4791794      3.319854 
1 1 1 -11 8  18 o 11.757  3.0125 26.786    22.171  38.831    31.812  15.411    30.915  12.981  4.3565 10.533  4.1620 2.448218       6.025023 
1 1 1 -11 8  19 o 38.745  1.7943 362.741   32.965  319.862   46.721  405.251   46.519  36.433  2.6893 41.056  2.3761 -4.623367      3.588625 
1 1 1 -11 8  20 o 33.086  1.9187 264.748   30.250  275.331   42.697  254.083   42.864  33.761  2.6522 32.412  2.7734 1.348560       3.837379 
1 1 1 -11 8  21 o 18.148  3.1984 83.936    27.055  77.402    34.518  94.344    43.567  17.304  4.2209 18.992  4.8065 -1.687363      6.396769 
1 1 1 -11 8  22 o 10.506  2.8686 18.931    20.517  26.893    29.854  11.804    28.245  11.318  4.1819 9.6943  3.9277 1.623575       5.737143 
1 1 1 -11 8  23 o 24.573  2.1884 150.195   25.537  170.406   37.374  132.496   34.975  26.152  2.9970 22.995  3.1897 3.157419       4.376778 
1 1 1 -11 8  24 f 28.779  2.0280 209.918   27.735  192.097   39.399  227.424   39.049  27.485  3.0062 30.074  2.7229 -2.589685      4.056031 
1 1 1 -11 8  25 o 10.649  3.2362 13.135    30.887  33.481    40.803  -14.1728  47.270  11.758  4.7358 9.5402  4.4118 2.217414       6.472356 
1 1 1 -11 8  26 o 29.537  2.0367 236.331   28.657  236.391   41.397  236.276   39.710  29.457  2.9471 29.616  2.8119 -0.1591320     4.073366 
1 1 1 -11 9  1  o 17.483  2.9313 75.993    24.234  92.517    34.979  60.740    33.607  19.294  3.9352 15.672  4.3455 3.622231       5.862516 
1 1 1 -11 9  2  o 68.917  3.3166 1136.89   108.993 0.0000    0.0000  1136.89   108.993 ?       ?      68.917  3.3166 ?              ?        
1 1 1 -11 9  3  o 75.888  2.0292 1395.69   69.203  1435.38   85.375  1319.65   118.166 77.520  2.3096 74.256  3.3372 3.264023       4.058455 
1 1 1 -11 9  4  o 81.998  2.0223 1593.88   74.641  1567.18   91.170  1648.15   129.985 81.000  2.3604 82.996  3.2844 -1.995461      4.044603 
1 1 1 -11 9  5  o 80.854  1.6559 1560.51   63.784  1468.30   89.101  1657.42   91.349  78.403  2.3832 83.305  2.2996 -4.901619      3.311790 
1 1 1 -11 9  6  o 86.343  1.6595 1780.46   68.298  1848.85   97.177  1713.70   96.009  87.983  2.3162 84.702  2.3770 3.280617       3.318916 
1 1 1 -11 9  7  o 85.866  1.6560 1760.38   67.790  1724.91   94.741  1797.60   97.040  84.980  2.3380 86.752  2.3458 -1.771698      3.311951 
1 1 1 -11 9  8  o 76.979  1.6196 1415.37   59.451  1411.91   83.784  1418.88   84.373  76.885  2.2853 77.073  2.2957 -0.1888123     3.239248 
1 1 1 -11 9  9  o 97.267  1.6937 2260.29   78.550  2224.55   110.669 2296.56   111.509 96.491  2.4052 98.042  2.3851 -1.551041      3.387330 
1 1 1 -11 9  10 o 26.673  2.1127 171.714   26.548  201.187   37.417  141.835   37.673  29.006  2.7052 24.339  3.2460 4.667013       4.225411 
1 1 1 -11 9  11 o 78.612  2.3056 1480.24   86.396  1485.11   123.932 1475.63   120.506 78.733  3.3010 78.490  3.2197 0.2426529      4.611153 
1 1 1 -11 9  12 o 24.623  2.5420 136.324   28.674  114.466   35.087  180.284   49.757  21.848  3.3678 27.398  3.8086 -5.549305      5.084006 
1 1 1 -11 9  13 o 11.228  2.8360 22.126    20.204  5.0953    27.743  41.357    29.481  9.2495  3.8356 13.206  4.1785 -3.956084      5.671971 
1 1 1 -11 9  14 o 103.594 2.4646 2578.09   121.701 2496.35   169.342 2665.40   175.021 101.898 3.4851 105.291 3.4859 -3.393364      4.929284 
1 1 1 -11 9  15 o 37.661  1.8397 340.184   33.021  345.532   46.199  334.597   47.215  37.967  2.5517 37.354  2.6507 0.6134834      3.679343 
1 1 1 -11 9  16 o 85.055  1.6587 1734.08   67.273  1718.12   95.002  1750.14   95.276  84.661  2.3532 85.449  2.3383 -0.7882233     3.317412 
1 1 1 -11 9  17 o 20.615  2.5265 104.361   24.304  109.814   34.532  99.008    34.214  21.321  3.3964 19.908  3.7414 1.413092       5.053077 
1 1 1 -11 9  18 o 43.336  1.7620 451.446   36.387  473.821   51.786  429.628   51.137  44.403  2.4458 42.269  2.5371 2.134037       3.523984 
1 1 1 -11 9  19 o 31.971  2.3686 249.070   33.926  245.178   58.806  251.011   41.534  31.684  3.8922 32.258  2.7001 -0.5741024     4.737101 
1 1 1 -11 9  20 o 33.911  1.9088 278.234   30.849  290.971   43.985  265.902   43.278  34.682  2.6596 33.140  2.7387 1.542084       3.817579 
1 1 1 -11 9  21 f 51.061  1.7192 632.057   41.849  621.460   59.496  642.435   58.876  50.626  2.4645 51.496  2.3976 -0.8702698     3.438379 
1 1 1 -11 9  22 o 15.036  2.9518 58.260    22.042  72.722    32.959  46.557    29.648  16.600  4.1694 13.471  4.1796 3.128734       5.903632 
1 1 1 -11 9  23 o 17.368  3.2045 80.480    25.533  90.568    45.158  75.739    30.957  17.925  5.0611 16.811  3.9319 1.114542       6.408961 
1 1 1 -11 9  24 o 41.344  2.1651 443.857   40.261  421.706   68.075  455.772   49.929  40.011  3.5681 42.677  2.4535 -2.666042      4.330194 
1 1 1 -11 9  25 o 9.0654  2.9155 -4.5661   27.259  1.9436    34.518  -15.3526  44.432  9.0159  4.0066 9.1148  4.2366 -0.9891224E-01 5.831077 
1 1 1 -11 10 1  o 49.812  1.9775 593.096   45.214  591.652   56.694  595.619   74.947  49.752  2.3897 49.872  3.1515 -0.1200447     3.955064 
1 1 1 -11 10 2  o 43.166  2.0035 421.222   40.091  332.883   50.308  574.953   66.365  37.305  2.8280 49.026  2.8388 -11.72155      4.007044 
1 1 1 -11 10 3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -11 10 4  o 79.856  2.3050 1523.41   87.773  0.0000    0.0000  1523.41   87.773  ?       ?      79.856  2.3050 ?              ?        
1 1 1 -11 10 5  o 70.261  2.2876 1179.23   76.644  1179.23   76.644  0.0000    0.0000  70.261  2.2876 ?       ?      ?              ?        
1 1 1 -11 10 6  o 84.028  1.6456 1686.66   65.933  1709.42   93.604  1664.26   92.886  84.591  2.3205 83.465  2.3338 1.125778       3.291113 
1 1 1 -11 10 7  o 64.296  1.6240 984.621   49.689  901.807   68.390  1077.21   72.315  61.439  2.3344 67.153  2.2583 -5.714058      3.247946 
1 1 1 -11 10 8  o 51.524  1.6528 634.324   40.601  637.126   57.013  631.441   57.833  51.640  2.3153 51.407  2.3592 0.2329521      3.305522 
1 1 1 -11 10 9  o 62.121  1.6056 922.040   47.559  909.771   67.119  934.411   67.398  61.706  2.2811 62.537  2.2601 -0.8312874     3.211137 
1 1 1 -11 10 10 o 52.193  1.6359 651.079   40.708  651.255   57.071  650.898   58.082  52.202  2.2927 52.185  2.3340 0.1655960E-01  3.271724 
1 1 1 -11 10 11 o 31.833  2.6765 240.880   40.420  273.784   60.719  214.694   54.166  33.766  3.7710 29.899  3.7991 3.866615       5.352952 
1 1 1 -11 10 12 o 72.809  1.6158 1266.84   56.074  1214.49   78.271  1322.03   80.372  71.263  2.3033 74.355  2.2668 -3.091827      3.231684 
1 1 1 -11 10 13 o 80.995  1.6335 1569.53   63.087  1561.98   88.642  1577.26   89.805  80.799  2.3007 81.191  2.3196 -0.3918991     3.267046 
1 1 1 -11 10 14 o 70.436  2.0422 1188.65   64.433  1185.06   78.599  1195.99   112.506 70.352  2.3429 70.521  3.3456 -0.1690598     4.084423 
1 1 1 -11 10 15 o 36.778  1.8344 323.380   32.109  307.054   43.795  342.358   47.217  35.780  2.5669 37.776  2.6212 -1.996193      3.668742 
1 1 1 -11 10 16 o 33.299  1.8513 266.208   29.375  252.334   41.145  280.632   41.953  32.410  2.6622 34.188  2.5734 -1.777447      3.702693 
1 1 1 -11 10 17 o 29.922  2.0252 215.845   28.748  244.331   41.138  188.657   40.191  31.869  2.7070 27.974  3.0129 3.895025       4.050395 
1 1 1 -11 10 18 o 54.008  1.6839 701.111   43.365  705.093   61.388  697.144   61.267  54.161  2.3769 53.854  2.3858 0.3078003      3.367725 
1 1 1 -11 10 19 o 47.804  2.0778 552.709   44.711  554.665   77.192  551.722   54.848  47.748  3.3903 47.860  2.4033 -0.1114807     4.155674 
1 1 1 -11 10 20 o 34.078  1.9065 281.361   30.967  287.741   44.615  275.429   43.015  34.446  2.7162 33.709  2.6760 0.7366676      3.812976 
1 1 1 -11 10 21 o 48.242  1.7210 565.124   39.585  573.185   56.524  557.366   55.454  48.577  2.4402 47.907  2.4275 0.6704254      3.441946 
1 1 1 -11 10 22 o 20.613  2.5298 108.346   24.345  103.109   34.101  113.788   34.767  19.923  3.7264 21.302  3.4226 -1.379480      5.059661 
1 1 1 -11 10 23 o 37.323  1.8118 345.802   32.237  339.246   44.951  352.743   46.257  36.966  2.5501 37.680  2.5745 -0.7138557     3.623691 
1 1 1 -11 10 24 o 34.532  1.8937 303.109   31.164  289.497   43.484  317.484   44.686  33.713  2.7049 35.350  2.6510 -1.636658      3.787333 
1 1 1 -11 10 25 o 8.0095  2.6266 -29.9345  21.003  -49.8090  24.542  24.455    40.599  5.2484  2.6013 10.771  4.5640 -5.522261      5.253257 
1 1 1 -11 11 1  o 14.521  3.0130 51.170    22.181  57.125    32.943  46.231    30.000  15.219  4.3319 13.824  4.1888 1.394533       6.025913 
1 1 1 -11 11 2  o 71.015  2.2797 1205.35   77.199  1205.35   77.199  0.0000    0.0000  71.015  2.2797 ?       ?      ?              ?        
1 1 1 -11 11 3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -11 11 4  f 52.141  1.6446 652.050   40.713  587.700   57.958  714.733   57.202  49.585  2.4512 54.696  2.1932 -5.110806      3.289138 
1 1 1 -11 11 5  o 32.009  2.7399 245.044   41.820  245.044   41.820  0.0000    0.0000  32.009  2.7399 ?       ?      ?              ?        
1 1 1 -11 11 6  f 52.941  1.6546 670.191   41.720  709.147   59.092  631.475   58.911  54.479  2.2747 51.402  2.4034 3.076385       3.309165 
1 1 1 -11 11 7  o 56.541  1.6324 761.721   43.943  709.828   60.412  820.024   64.035  54.501  2.3246 58.581  2.2924 -4.079723      3.264735 
1 1 1 -11 11 8  o 100.859 2.1171 2466.23   95.795  2530.70   117.918 2341.10   164.280 102.894 2.4033 98.825  3.4861 4.068970       4.234227 
1 1 1 -11 11 9  o 59.399  1.9039 805.506   51.011  733.587   61.595  962.515   91.010  55.397  2.3317 63.401  3.0103 -8.003387      3.807757 
1 1 1 -11 11 10 o 21.163  2.4629 109.389   24.165  112.679   32.821  105.495   35.711  21.683  3.1744 20.643  3.7666 1.039242       4.925814 
1 1 1 -11 11 11 o 27.260  2.8354 178.976   36.716  176.902   54.172  180.739   49.934  27.102  4.1917 27.418  3.8193 -0.3157730     5.670770 
1 1 1 -11 11 12 o 24.441  2.2155 144.287   25.275  108.519   35.071  182.942   36.458  21.251  3.4608 27.631  2.7670 -6.379780      4.430994 
1 1 1 -11 11 13 o 24.062  2.2494 140.299   25.498  116.082   36.206  164.131   35.916  21.967  3.4564 26.156  2.8796 -4.189159      4.498764 
1 1 1 -11 11 14 o 36.853  2.2586 318.923   37.156  305.439   44.782  348.715   66.565  35.685  2.6317 38.022  3.6714 -2.336792      4.517205 
1 1 1 -11 11 15 o 41.907  2.0966 423.341   39.934  419.321   67.401  425.516   49.572  41.697  3.3899 42.117  2.4683 -0.4200897     4.193293 
1 1 1 -11 11 16 o 47.682  1.6755 544.873   38.065  528.108   52.553  563.375   55.209  46.914  2.3492 48.450  2.3897 -1.535778      3.350973 
1 1 1 -11 11 17 o 57.049  1.6500 781.233   44.876  762.638   62.684  800.785   64.275  56.353  2.3327 57.745  2.3342 -1.391937      3.300006 
1 1 1 -11 11 18 o 40.858  1.7440 402.043   33.962  408.873   47.538  394.922   48.536  41.220  2.4185 40.496  2.5134 0.7242355      3.488055 
1 1 1 -11 11 19 o 50.569  2.3635 623.299   56.977  603.289   80.239  643.651   80.920  49.737  3.3832 51.402  3.3014 -1.664276      4.727058 
1 1 1 -11 11 20 o 26.201  2.1692 167.997   27.059  160.275   38.702  175.380   37.846  25.589  3.1717 26.813  2.9600 -1.223509      4.338367 
1 1 1 -11 11 21 o 43.622  1.7622 464.190   36.566  504.715   52.027  424.632   51.403  45.541  2.3958 41.703  2.5849 3.838207       3.524393 
1 1 1 -11 11 22 o 28.221  2.0408 197.747   27.447  207.848   39.353  188.180   38.300  28.936  2.8520 27.507  2.9200 1.429279       4.081687 
1 1 1 -11 11 23 o 10.425  2.7274 18.837    20.019  44.096    28.257  -6.6160   28.366  12.792  4.0954 8.0582  3.6030 4.733990       5.454719 
1 1 1 -11 11 24 o 18.750  2.7483 99.607    23.771  107.881   33.903  91.607    33.337  19.633  3.7582 17.868  4.0110 1.765493       5.496612 
1 1 1 -11 11 25 o 14.177  2.9486 63.104    21.602  77.324    31.258  50.102    29.888  15.748  4.1164 12.607  4.2227 3.141487       5.897109 
1 1 1 -11 12 1  o 15.318  2.8595 56.725    22.712  88.614    32.628  26.749    31.634  18.874  3.7574 11.761  4.3114 7.112794       5.718917 
1 1 1 -11 12 2  f 50.779  2.3314 616.594   56.452  616.594   56.452  0.0000    0.0000  50.779  2.3314 ?       ?      ?              ?        
1 1 1 -11 12 3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -11 12 4  o 26.974  2.0136 174.508   25.846  166.430   37.172  182.070   35.962  26.364  2.9568 27.583  2.7341 -1.219538      4.027191 
1 1 1 -11 12 5  o 57.276  1.5981 784.380   43.629  771.483   62.278  796.808   61.140  56.811  2.2989 57.741  2.2205 -0.9298553     3.196191 
1 1 1 -11 12 6  o 56.928  1.6152 774.798   43.817  739.623   61.765  810.436   62.169  55.624  2.3286 58.232  2.2389 -2.607689      3.230357 
1 1 1 -11 12 7  o 25.590  2.1324 156.583   25.830  132.090   35.641  183.678   37.486  23.479  3.1834 27.701  2.8379 -4.221905      4.264719 
1 1 1 -11 12 8  o 52.742  2.2801 665.024   57.346  665.024   57.346  0.0000    0.0000  52.742  2.2801 ?       ?      ?              ?        
1 1 1 -11 12 9  o 68.363  2.2443 1117.39   73.161  1117.39   73.161  0.0000    0.0000  68.363  2.2443 ?       ?      ?              ?        
1 1 1 -11 12 10 o 14.881  2.7336 53.128    21.304  87.163    30.704  21.529    29.584  18.744  3.5655 11.019  4.1447 7.725090       5.467271 
1 1 1 -11 12 11 o 37.288  2.4795 336.294   43.808  305.016   63.489  364.719   60.525  35.602  3.7397 38.974  3.2567 -3.372116      4.958972 
1 1 1 -11 12 12 o 65.724  1.6063 1033.80   50.339  1017.85   70.861  1050.04   71.525  65.212  2.2788 66.236  2.2645 -1.024612      3.212629 
1 1 1 -11 12 13 o 20.841  2.3528 104.560   23.377  106.588   32.950  102.503   33.170  21.047  3.2831 20.635  3.3711 0.4123745      4.705655 
1 1 1 -11 12 14 o 63.528  1.6239 966.855   49.186  944.568   68.844  990.092   70.296  62.780  2.2996 64.276  2.2935 -1.495949      3.247858 
1 1 1 -11 12 15 o 102.822 2.1257 2549.78   98.594  2534.39   169.173 2557.71   121.329 102.418 3.4640 103.225 2.4649 -0.8066940     4.251434 
1 1 1 -11 12 16 o 72.762  1.6473 1270.47   57.140  1232.01   80.013  1310.51   81.628  71.636  2.3423 73.888  2.3168 -2.252243      3.294513 
1 1 1 -11 12 17 o 19.106  2.7925 91.964    24.587  87.214    33.992  97.176    35.606  18.576  3.9585 19.635  3.9399 -1.058342      5.584979 
1 1 1 -11 12 18 o 60.745  2.0613 911.135   55.755  946.956   68.461  840.580   96.082  62.729  2.2887 58.762  3.4289 3.966343       4.122620 
1 1 1 -11 12 19 o 24.226  3.3324 150.083   37.568  118.508   52.399  183.484   53.892  21.243  5.2119 27.208  4.1538 -5.964529      6.664720 
1 1 1 -11 12 20 o 33.139  2.4178 269.392   35.755  266.089   43.432  276.339   62.982  33.026  2.7579 33.253  3.9720 -0.2271347     4.835575 
1 1 1 -11 12 21 o 32.436  2.5151 270.040   35.820  281.043   43.606  247.215   62.809  33.820  2.7039 31.053  4.2417 2.766506       5.030214 
1 1 1 -11 12 22 o 16.691  3.1392 60.006    26.241  135.992   47.282  26.183    31.545  22.227  4.6121 11.155  4.2600 11.07208       6.278448 
1 1 1 -11 12 23 o 9.7061  2.6988 12.386    20.086  35.751    28.148  -11.8582  28.673  11.695  4.0924 7.7172  3.5193 3.977770       5.397560 
1 1 1 -11 12 24 o 18.451  2.7087 97.869    23.049  102.808   33.083  93.211    32.129  18.945  3.7944 17.956  3.8666 0.9889297      5.417338 
1 1 1 -11 12 25 o 6.6011  3.1772 -28.9220  29.501  -28.9220  29.501  0.0000    0.0000  6.6011  3.1772 ?       ?      ?              ?        
1 1 1 -11 13 1  o 24.225  2.4213 145.506   26.005  200.756   37.630  95.004    35.978  28.944  2.7265 19.506  4.0021 9.437046       4.842560 
1 1 1 -11 13 2  o 39.872  1.7274 380.351   32.835  385.950   47.064  375.041   45.833  40.157  2.4578 39.587  2.4280 0.5697327      3.454848 
1 1 1 -11 13 3  o 41.789  1.7148 422.008   33.793  357.818   48.526  482.446   47.087  38.659  2.6323 44.918  2.1983 -6.258625      3.429574 
1 1 1 -11 13 4  o 48.899  1.6266 572.897   37.857  545.527   54.299  598.785   52.807  47.755  2.3845 50.043  2.2129 -2.288174      3.253101 
1 1 1 -11 13 5  f 29.321  1.9200 206.115   26.803  194.614   38.124  217.355   37.690  28.507  2.8046 30.134  2.6229 -1.627905      3.839947 
1 1 1 -11 13 6  o 30.428  1.9437 223.143   27.774  176.628   38.838  271.823   39.732  27.149  3.0001 33.707  2.4720 -6.558062      3.887325 
1 1 1 -11 13 7  o 38.846  1.7332 361.724   31.942  316.831   44.807  408.111   45.546  36.383  2.5827 41.309  2.3122 -4.925598      3.466489 
1 1 1 -11 13 8  o 54.335  1.6268 705.956   42.143  693.312   58.995  719.131   60.222  53.839  2.2979 54.832  2.3032 -0.9929199     3.253535 
1 1 1 -11 13 9  o 37.133  1.7711 330.000   31.356  324.322   43.903  335.913   44.799  36.808  2.5013 37.459  2.5080 -0.6515350     3.542159 
1 1 1 -11 13 10 o 19.436  3.0570 92.548    26.427  101.386   45.703  88.109    32.391  20.064  4.8341 18.808  3.7433 1.255983       6.113977 
1 1 1 -11 13 11 o 74.811  2.2869 1346.00   81.527  1299.90   115.898 1391.16   114.704 73.529  3.3055 76.093  3.1612 -2.564362      4.573806 
1 1 1 -11 13 12 o 22.853  2.1800 125.507   23.733  124.907   32.806  126.165   34.375  22.799  3.0176 22.906  3.1471 -0.1067047     4.360065 
1 1 1 -11 13 13 o 50.693  1.6303 615.897   39.401  618.608   55.255  613.093   56.201  50.809  2.2806 50.576  2.3303 0.2325630      3.260604 
1 1 1 -11 13 14 o 24.650  2.2393 146.527   26.306  151.771   37.127  141.240   37.279  25.098  3.1021 24.201  3.2303 0.8970451      4.478580 
1 1 1 -11 13 15 o 60.524  2.2857 883.118   65.911  845.622   91.024  924.451   95.567  59.177  3.2257 61.871  3.2392 -2.693501      4.571374 
1 1 1 -11 13 16 o 19.911  2.5576 98.967    23.370  96.452    32.289  101.734   33.869  19.647  3.5782 20.174  3.6553 -0.5263023     5.115177 
1 1 1 -11 13 17 o 30.775  1.9627 229.370   28.714  243.534   39.993  214.300   41.253  31.777  2.6393 29.773  2.9057 2.004255       3.925452 
1 1 1 -11 13 18 o 16.402  2.6939 68.684    22.627  106.775   31.587  28.541    32.427  20.947  3.1623 11.856  4.3622 9.091551       5.387814 
1 1 1 -11 13 19 o 43.783  2.1363 469.971   41.793  473.414   51.051  462.975   72.773  44.214  2.4214 43.352  3.5203 0.8618279      4.272623 
1 1 1 -11 13 20 o 15.869  2.9887 66.222    23.210  76.490    32.582  55.644    33.070  17.096  4.0575 14.642  4.3894 2.454450       5.977480 
1 1 1 -11 13 21 o 45.522  1.7343 508.189   37.625  484.928   52.351  533.041   54.111  44.436  2.4706 46.608  2.4347 -2.171890      3.468679 
1 1 1 -11 13 22 o 43.040  2.1193 454.234   42.168  530.829   70.599  411.754   52.577  45.548  3.2505 40.531  2.7203 5.016544       4.238621 
1 1 1 -11 13 23 o 27.872  2.1787 203.742   28.749  224.560   40.117  181.763   41.220  29.517  2.8502 26.227  3.2960 3.290613       4.357394 
1 1 1 -11 13 24 o 9.5590  2.7167 11.384    22.694  -38.5661  36.863  41.869    28.798  7.2901  3.5196 11.828  4.1394 -4.537969      5.433416 
1 1 1 -11 14 1  o 27.963  2.8302 187.638   37.738  0.0000    0.0000  187.638   37.738  ?       ?      27.963  2.8302 ?              ?        
1 1 1 -11 14 2  f 72.886  2.2855 1271.56   79.433  1271.56   79.433  0.0000    0.0000  72.886  2.2855 ?       ?      ?              ?        
1 1 1 -11 14 3  o 49.514  1.6360 586.667   38.567  588.109   56.144  585.379   53.070  49.566  2.3754 49.461  2.2501 0.1050987      3.271922 
1 1 1 -11 14 4  o 59.933  1.5969 859.302   45.605  861.902   65.811  856.900   63.255  60.017  2.2996 59.850  2.2164 0.1667595      3.193831 
1 1 1 -11 14 5  o 30.785  1.9300 229.978   27.917  188.773   40.059  268.884   38.926  28.054  2.9945 33.515  2.4357 -5.461555      3.860003 
1 1 1 -11 14 6  o 37.223  1.8009 331.807   31.964  326.299   45.145  337.343   45.262  36.913  2.5648 37.534  2.5289 -0.6217690     3.601840 
1 1 1 -11 14 7  o 65.495  1.6035 1025.96   50.060  985.709   70.109  1067.83   71.503  64.183  2.2907 66.808  2.2445 -2.624840      3.207064 
1 1 1 -11 14 8  o 51.062  1.6362 624.069   39.836  629.147   56.167  618.928   56.508  51.272  2.2973 50.851  2.3304 0.4208870      3.272334 
1 1 1 -11 14 9  o 81.271  1.6336 1580.35   63.242  1481.55   88.375  1684.05   90.540  78.663  2.3560 83.880  2.2636 -5.217140      3.267220 
1 1 1 -11 14 10 f 24.997  3.0955 154.001   36.021  142.622   51.194  165.158   50.693  23.852  4.6682 26.143  4.0664 -2.290804      6.190938 
1 1 1 -11 14 11 o 24.326  2.1703 141.984   25.131  130.816   34.761  154.213   36.376  23.322  3.1257 25.330  3.0116 -2.007818      4.340523 
1 1 1 -11 14 12 o 20.525  2.4624 103.549   23.446  91.597    33.129  115.542   33.187  19.146  3.7628 21.905  3.1772 -2.758928      4.924825 
1 1 1 -11 14 13 o 36.756  1.7832 324.658   31.212  305.803   44.177  343.450   44.104  35.682  2.5964 37.830  2.4449 -2.148399      3.566316 
1 1 1 -11 14 14 o 25.496  2.1641 156.738   26.277  167.446   37.499  146.407   36.833  26.359  2.9834 24.633  3.1357 1.725311       4.328162 
1 1 1 -11 14 15 o 60.924  2.3149 897.693   67.203  852.932   94.267  943.951   95.831  59.364  3.3301 62.483  3.2163 -3.118397      4.629703 
1 1 1 -11 14 16 o 7.7076  2.3796 -9.3721   17.441  7.3141    24.113  -27.6777  25.256  8.8399  3.6111 6.5752  3.1000 2.264750       4.759271 
1 1 1 -11 14 17 o 35.792  1.8285 309.600   31.177  316.599   43.474  302.189   44.736  36.221  2.5170 35.363  2.6529 0.8574677      3.656997 
1 1 1 -11 14 18 o 44.942  1.7247 488.677   36.952  480.134   52.566  497.022   51.955  44.545  2.4747 45.340  2.4031 -0.7955894     3.449482 
1 1 1 -11 14 19 o 40.647  1.7874 401.891   34.624  384.538   48.689  419.646   49.248  39.746  2.5690 41.548  2.4858 -1.801899      3.574718 
1 1 1 -11 14 20 f 49.060  1.7042 587.291   39.839  557.942   55.298  618.962   57.445  47.779  2.4271 50.341  2.3930 -2.562099      3.408446 
1 1 1 -11 14 21 o 24.814  2.1701 154.878   25.661  147.286   35.948  162.766   36.641  24.173  3.1186 25.455  3.0186 -1.281946      4.340234 
1 1 1 -11 14 22 o 18.786  3.5677 104.714   32.395  111.841   49.520  99.383    42.830  19.192  5.2563 18.380  4.8254 0.8124905      7.135382 
1 1 1 -11 14 23 o 19.948  2.5541 108.982   23.423  81.028    31.380  144.150   35.197  16.656  4.0010 23.241  3.1759 -6.585222      5.108284 
1 1 1 -11 14 24 o 11.036  3.3292 32.207    30.456  33.189    38.568  30.580    49.641  10.938  4.5279 11.134  4.8817 -0.1963539     6.658309 
1 1 1 -11 15 1  f 24.664  3.0239 146.288   35.565  0.0000    0.0000  146.288   35.565  ?       ?      24.664  3.0239 ?              ?        
1 1 1 -11 15 2  o 37.015  2.5471 328.533   44.957  328.533   44.957  0.0000    0.0000  37.015  2.5471 ?       ?      ?              ?        
1 1 1 -11 15 3  o 30.067  2.8646 217.017   41.071  217.017   41.071  0.0000    0.0000  30.067  2.8646 ?       ?      ?              ?        
1 1 1 -11 15 4  o 42.125  1.6923 426.172   33.893  406.472   49.142  444.044   46.806  41.185  2.5022 43.065  2.2793 -1.879921      3.384696 
1 1 1 -11 15 5  f 21.712  2.4414 118.602   23.801  84.127    34.142  151.195   33.197  18.318  4.0191 25.105  2.7730 -6.787283      4.882869 
1 1 1 -11 15 6  o 26.585  2.0990 170.869   26.392  192.887   36.964  147.969   37.696  28.359  2.7334 24.812  3.1861 3.546877       4.197926 
1 1 1 -11 15 7  o 37.503  2.4636 336.993   44.058  336.993   44.058  0.0000    0.0000  37.503  2.4636 ?       ?      ?              ?        
1 1 1 -11 15 8  f 49.413  1.6608 585.066   39.119  601.129   55.180  568.837   55.465  50.099  2.3098 48.728  2.3871 1.371639       3.321620 
1 1 1 -11 15 9  o 50.721  1.6420 616.126   39.696  609.807   55.211  622.888   57.114  50.455  2.2948 50.987  2.3491 -0.5325623     3.283936 
1 1 1 -11 15 10 o 26.479  2.9540 172.862   36.289  155.192   51.584  190.176   51.060  24.909  4.5088 28.048  3.8177 -3.138964      5.907929 
1 1 1 -11 15 11 o 23.694  2.0997 134.983   23.679  146.708   33.972  123.906   33.021  24.700  2.8843 22.688  3.0522 2.012003       4.199450 
1 1 1 -11 15 12 o 39.235  1.7221 369.509   32.216  374.734   45.472  364.243   45.649  39.516  2.4132 38.954  2.4575 0.5617180      3.444248 
1 1 1 -11 15 13 o 51.812  1.6281 644.284   40.220  632.505   56.908  656.039   56.852  51.336  2.3247 52.289  2.2801 -0.9528999     3.256254 
1 1 1 -11 15 14 f 46.847  1.6789 527.120   37.487  549.709   53.466  505.279   52.575  47.838  2.3438 45.855  2.4044 1.982876       3.357759 
1 1 1 -11 15 15 o 83.976  2.3416 1709.09   93.739  1659.41   130.886 1761.40   134.315 82.721  3.3181 85.231  3.3048 -2.509842      4.683145 
1 1 1 -11 15 16 f 43.618  1.6977 458.456   35.307  451.279   49.928  465.636   49.937  43.273  2.4196 43.963  2.3820 -0.6901932     3.395384 
1 1 1 -11 15 17 o 38.129  1.7937 351.734   32.604  352.644   45.629  350.784   46.604  38.186  2.5058 38.072  2.5671 0.1141357      3.587348 
1 1 1 -11 15 18 o 29.277  1.9864 212.691   27.173  170.041   39.275  251.851   37.634  26.333  3.1278 32.221  2.4494 -5.887669      3.972755 
1 1 1 -11 15 19 o 18.212  2.6519 85.992    22.263  85.415    31.605  86.560    31.366  18.142  3.7762 18.283  3.7242 -0.1415348     5.303720 
1 1 1 -11 15 20 o 9.9716  2.8024 15.520    20.172  7.4349    28.678  23.438    28.378  9.2561  3.8740 10.687  4.0503 -1.430903      5.604709 
1 1 1 -11 15 21 o 17.606  2.7201 85.212    22.235  98.055    30.534  70.714    32.442  19.257  3.4520 15.955  4.2048 3.301579       5.440286 
1 1 1 -11 15 22 o 41.570  2.5352 464.657   50.218  473.095   72.622  456.926   69.517  41.861  3.6381 41.279  3.5317 0.5822258      5.070405 
1 1 1 -11 15 23 o 7.2588  2.3427 -12.4578  18.347  -27.8025  24.786  6.1397    27.287  6.0986  2.9295 8.4189  3.6566 -2.320299      4.685321 
1 1 1 -11 16 1  o 19.406  2.6501 92.702    23.874  121.329   34.959  67.683    32.682  22.429  3.2687 16.384  4.1721 6.044992       5.300106 
1 1 1 -11 16 2  o 47.555  1.6341 542.414   37.033  523.328   52.524  561.281   52.222  46.717  2.3578 48.392  2.2631 -1.675205      3.268119 
1 1 1 -11 16 3  o 63.369  1.6009 962.919   48.338  932.603   68.897  992.308   67.836  62.378  2.3163 64.359  2.2104 -1.980801      3.201707 
1 1 1 -11 16 4  o 35.198  1.7974 299.905   29.891  264.310   43.409  332.003   41.221  33.176  2.7439 37.221  2.3225 -4.044144      3.594862 
1 1 1 -11 16 5  f 79.733  1.6289 1525.15   61.839  1435.68   87.720  1613.54   87.190  77.393  2.3769 82.074  2.2278 -4.680450      3.257756 
1 1 1 -11 16 6  o 86.254  1.6509 1782.44   67.891  1810.37   97.058  1755.69   94.999  86.914  2.3419 85.594  2.3275 1.319908       3.301768 
1 1 1 -11 16 7  o 34.139  1.8225 280.016   29.626  293.591   41.583  266.022   42.219  34.987  2.4924 33.290  2.6596 1.696808       3.644930 
1 1 1 -11 16 8  o 65.124  1.6159 1015.98   50.165  982.281   70.219  1051.12   71.694  64.019  2.3002 66.229  2.2701 -2.209618      3.231776 
1 1 1 -11 16 9  o 42.780  2.1459 452.851   41.178  401.843   69.204  480.809   51.235  40.787  3.5582 44.773  2.3998 -3.986225      4.291789 
1 1 1 -11 16 10 o 22.377  3.3688 126.269   34.780  134.829   51.222  118.946   47.376  23.083  4.8096 21.672  4.7182 1.411053       6.737525 
1 1 1 -11 16 11 o 11.011  2.8881 22.918    20.305  28.216    27.610  16.677    29.966  11.482  4.0505 10.540  4.1179 0.9416227      5.776126 
1 1 1 -11 16 12 o 36.326  1.8001 317.826   31.078  287.673   43.886  348.157   44.016  34.581  2.6614 38.072  2.4245 -3.490814      3.600144 
1 1 1 -11 16 13 o 42.946  1.7236 442.968   35.271  420.205   49.150  467.138   50.646  41.805  2.4655 44.087  2.4091 -2.281204      3.447122 
1 1 1 -11 16 14 o 45.975  1.7005 508.544   37.229  474.552   52.239  543.628   53.072  44.402  2.4672 47.547  2.3408 -3.144283      3.400939 
1 1 1 -11 16 15 o 26.434  3.0194 174.916   37.006  155.130   52.290  194.771   52.380  24.674  4.6138 28.194  3.8961 -3.519556      6.038746 
1 1 1 -11 16 16 o 12.313  2.9000 35.865    19.915  36.263    27.189  35.404    29.252  12.301  4.0239 12.325  4.1773 -0.2414227E-01 5.800099 
1 1 1 -11 16 17 o 20.263  2.5334 102.433   23.713  82.035    32.368  126.061   34.837  17.855  3.9100 22.671  3.2225 -4.815809      5.066823 
1 1 1 -11 16 18 o 36.918  2.2064 329.335   36.536  356.719   64.571  316.439   44.312  37.829  3.5796 36.008  2.5807 1.821609       4.412868 
1 1 1 -11 16 19 o 26.656  2.0756 176.262   26.373  175.275   37.757  177.204   36.854  26.567  2.9803 26.745  2.8897 -0.1777496     4.151249 
1 1 1 -11 16 20 o 31.457  1.9072 247.912   28.316  207.890   39.876  288.619   40.216  28.772  2.9065 34.142  2.4702 -5.369925      3.814390 
1 1 1 -11 16 21 f 14.040  2.7144 55.622    20.137  29.277    29.465  78.709    27.583  11.043  4.1398 17.036  3.5121 -5.992800      5.428878 
1 1 1 -11 16 22 o 13.251  3.3019 53.289    25.882  57.858    38.227  49.423    35.168  13.651  4.7696 12.850  4.5672 0.8013115      6.603724 
1 1 1 -11 16 23 o 11.205  2.8949 28.051    20.959  70.189    35.431  5.3708    25.994  14.343  4.5854 8.0679  3.5351 6.274936       5.789856 
1 1 1 -11 17 1  o 16.747  2.9433 70.410    23.198  74.635    35.711  67.326    30.514  17.166  4.3556 16.327  3.9599 0.8388290      5.886600 
1 1 1 -11 17 2  o 26.640  2.0265 170.689   25.731  176.216   37.086  165.560   35.729  27.055  2.8747 26.225  2.8570 0.8292294      4.052944 
1 1 1 -11 17 3  o 38.564  1.7611 357.865   32.311  335.917   46.201  378.878   45.206  37.393  2.5911 39.735  2.3858 -2.342094      3.522183 
1 1 1 -11 17 4  o 31.987  2.7843 246.045   42.469  246.045   42.469  0.0000    0.0000  31.987  2.7843 ?       ?      ?              ?        
1 1 1 -11 17 5  o 20.651  2.4619 104.161   23.520  123.983   34.458  86.869    32.184  22.678  3.1864 18.623  3.7538 4.055195       4.923819 
1 1 1 -11 17 6  o 14.187  2.7761 50.318    21.061  21.171    31.259  74.550    28.501  11.122  4.2423 17.252  3.5817 -6.129692      5.552100 
1 1 1 -11 17 7  o 48.033  1.6570 553.355   37.943  557.003   54.345  549.886   53.000  48.184  2.3652 47.881  2.3213 0.3033524      3.314028 
1 1 1 -11 17 8  o 30.452  1.9906 221.941   28.527  176.211   38.854  275.428   42.020  27.046  3.0127 33.857  2.6027 -6.811630      3.981194 
1 1 1 -11 17 9  o 37.683  2.2795 353.385   38.677  307.554   64.073  379.658   48.512  35.616  3.7727 39.750  2.5594 -4.134224      4.558922 
1 1 1 -11 17 10 o 22.643  3.3878 127.266   36.411  82.893    49.560  179.306   53.671  18.153  5.3573 27.133  4.1482 -8.979845      6.775541 
1 1 1 -11 17 11 o 54.441  1.6284 711.601   42.271  701.593   59.588  721.740   59.975  54.054  2.3118 54.828  2.2940 -0.7736282     3.256799 
1 1 1 -11 17 12 o 13.748  2.8871 45.644    21.078  63.778    30.118  28.236    29.510  15.869  3.9855 11.627  4.1783 4.241676       5.774261 
1 1 1 -11 17 13 o 38.279  1.7471 352.425   31.861  344.345   43.929  361.392   46.279  37.822  2.4357 38.736  2.5054 -0.9141808     3.494234 
1 1 1 -11 17 14 o 22.565  2.3327 123.876   25.095  126.562   35.469  121.184   35.511  22.815  3.2602 22.315  3.3372 0.5003853      4.665407 
1 1 1 -11 17 15 o 38.861  2.4333 369.306   45.062  351.427   63.000  388.036   64.481  37.885  3.4873 39.837  3.3944 -1.951859      4.866522 
1 1 1 -11 17 16 o 18.267  2.7448 86.006    23.183  95.832    32.475  75.797    33.104  19.416  3.6414 17.117  4.1080 2.298819       5.489563 
1 1 1 -11 17 17 o 56.476  1.6730 774.969   45.050  758.698   63.533  791.421   63.888  55.871  2.3847 57.080  2.3472 -1.209087      3.346051 
1 1 1 -11 17 18 o 31.912  3.1827 268.861   43.973  158.169   59.787  399.303   64.902  23.906  5.3751 39.917  3.4097 -16.01102      6.365384 
1 1 1 -11 17 19 o 14.989  2.8870 60.799    21.194  59.252    30.617  62.221    29.367  14.792  4.1642 15.187  3.9998 -0.3943501     5.773957 
1 1 1 -11 17 20 o 28.022  2.5206 200.540   31.203  220.594   56.580  191.776   37.405  28.547  4.1564 27.498  2.8526 1.048815       5.041166 
1 1 1 -11 17 21 o 15.899  2.7418 72.048    21.239  48.205    29.275  98.543    30.860  12.920  4.1720 18.878  3.5586 -5.958740      5.483507 
1 1 1 -11 17 22 o 10.595  3.0522 23.415    24.977  47.746    37.575  4.1552    33.432  12.337  4.6642 8.8533  3.9383 3.483245       6.104451 
1 1 1 -11 18 1  o 24.753  2.2551 147.617   26.401  175.417   38.621  123.231   36.171  26.952  3.0051 22.554  3.3633 4.398191       4.510247 
1 1 1 -11 18 2  o 19.218  2.6592 92.825    23.485  86.649    33.398  98.867    33.032  18.541  3.9011 19.895  3.6149 -1.354521      5.318453 
1 1 1 -11 18 3  o 15.628  2.8182 60.415    21.872  87.103    31.899  36.738    30.046  18.631  3.7207 12.625  4.2338 6.005928       5.636427 
1 1 1 -11 18 4  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -11 18 5  o 10.556  2.7398 13.023    20.025  42.053    29.721  -11.1117  27.099  13.228  4.1965 7.8835  3.5234 5.344728       5.479535 
1 1 1 -11 18 6  o 15.856  2.8893 63.960    21.957  57.715    33.205  68.813    29.271  15.194  4.3571 16.519  3.7956 -1.325767      5.778513 
1 1 1 -11 18 7  o 56.213  2.3528 758.709   63.069  758.709   63.069  0.0000    0.0000  56.213  2.3528 ?       ?      ?              ?        
1 1 1 -11 18 8  o 22.683  2.4903 127.652   25.938  148.784   36.389  105.824   36.982  24.828  3.0736 20.538  3.9191 4.289703       4.980587 
1 1 1 -11 18 9  o 28.831  3.0818 208.570   40.730  230.137   55.268  182.934   60.255  30.773  3.7663 26.889  4.8790 3.884155       6.163624 
1 1 1 -11 18 10 o 25.556  2.7690 134.740   30.251  94.625    35.309  245.434   58.654  19.370  3.9565 31.743  3.8750 -12.37285      5.538008 
1 1 1 -11 18 11 f 31.122  1.8865 233.498   27.996  232.758   39.728  234.228   39.458  31.071  2.6814 31.173  2.6545 -0.1013775     3.773052 
1 1 1 -11 18 12 o 23.894  2.1898 138.324   24.945  134.386   34.976  142.402   35.587  23.545  3.1151 24.242  3.0785 -0.6967487     4.379648 
1 1 1 -11 18 13 o 13.484  2.8915 44.430    21.004  60.680    29.355  27.380    30.067  15.429  3.9676 11.538  4.2072 3.890773       5.782956 
1 1 1 -11 18 14 o 40.603  1.7438 398.529   33.730  375.504   47.340  422.271   48.070  39.400  2.5197 41.807  2.4113 -2.406799      3.487564 
1 1 1 -11 18 15 o 12.576  3.4003 29.957    28.373  30.684    41.856  29.339    38.593  12.769  4.8998 12.383  4.7160 0.3860149      6.800652 
1 1 1 -11 18 16 o 48.384  1.7235 569.398   39.723  535.860   55.783  603.903   56.580  46.916  2.4934 49.852  2.3801 -2.935360      3.447053 
1 1 1 -11 18 17 o 47.345  1.6949 547.827   38.235  523.887   54.103  571.712   54.041  46.285  2.4513 48.405  2.3413 -2.119740      3.389792 
1 1 1 -11 18 18 o 16.780  3.9325 77.672    36.384  67.852    47.892  91.076    55.953  15.758  5.3450 17.803  5.7697 -2.045193      7.865011 
1 1 1 -11 18 19 o 16.680  2.7813 76.316    22.044  57.887    30.738  95.834    31.632  14.447  4.2065 18.912  3.6397 -4.465722      5.562545 
1 1 1 -11 18 20 o 24.658  2.1563 158.496   25.242  142.384   35.614  174.761   35.783  23.286  3.2073 26.029  2.8829 -2.743038      4.312569 
1 1 1 -11 18 21 o 8.1606  2.4610 2.0905    17.880  -16.0845  25.048  20.976    25.533  6.7369  3.1479 9.5842  3.7838 -2.847232      4.922024 
1 1 1 -11 19 1  o 72.186  1.6274 1253.48   56.009  1220.23   78.830  1287.36   79.592  71.214  2.3214 73.158  2.2815 -1.944000      3.254882 
1 1 1 -11 19 2  o 27.849  2.0915 188.326   27.618  166.958   39.295  209.185   38.824  26.257  3.1384 29.441  2.7654 -3.184446      4.182993 
1 1 1 -11 19 3  o 35.792  2.6167 308.624   44.661  308.624   44.661  0.0000    0.0000  35.792  2.6167 ?       ?      ?              ?        
1 1 1 -11 19 4  o 29.275  2.0177 209.970   27.712  174.193   40.286  242.104   38.179  26.834  3.1484 31.717  2.5244 -4.883055      4.035465 
1 1 1 -11 19 5  o 22.667  3.3852 124.555   36.591  124.555   36.591  0.0000    0.0000  22.667  3.3852 ?       ?      ?              ?        
1 1 1 -11 19 6  o 30.740  1.9539 226.283   28.544  250.479   42.397  206.222   38.604  32.234  2.7583 29.246  2.7680 2.987101       3.907749 
1 1 1 -11 19 7  o 38.929  1.8048 365.029   33.466  359.944   48.288  369.728   46.423  38.658  2.6195 39.200  2.4835 -0.5418968     3.609648 
1 1 1 -11 19 8  o 45.782  1.7331 504.372   37.824  519.165   53.625  489.725   53.360  46.455  2.4208 45.109  2.4807 1.346413       3.466105 
1 1 1 -11 19 9  o 15.828  3.7140 56.574    33.004  38.387    43.514  81.207    50.642  13.728  5.0529 17.928  5.4447 -4.199339      7.428070 
1 1 1 -11 19 10 o 67.509  3.2597 1106.53   104.935 1106.53   104.935 0.0000    0.0000  67.509  3.2597 ?       ?      ?              ?        
1 1 1 -11 19 11 o 10.531  2.8539 19.003    20.130  22.679    28.088  15.120    28.864  10.862  4.0478 10.200  4.0243 0.6614895      5.707856 
1 1 1 -11 19 12 o 31.010  1.9091 232.963   28.211  240.152   39.648  225.590   40.150  31.505  2.6392 30.514  2.7593 0.9908009      3.818215 
1 1 1 -11 19 13 o 30.473  1.9685 225.541   28.591  216.087   40.107  235.309   40.768  29.816  2.8209 31.129  2.7464 -1.313360      3.937055 
1 1 1 -11 19 14 o 16.525  2.8426 70.679    22.182  72.122    31.734  69.300    31.018  16.688  4.0327 16.362  4.0073 0.3258343      5.685172 
1 1 1 -11 19 15 o 33.544  1.8738 274.629   29.960  267.705   41.661  282.044   43.116  33.110  2.6387 33.978  2.6611 -0.8683319     3.747565 
1 1 1 -11 19 16 o 11.998  3.2026 29.479    24.403  34.529    39.881  26.456    30.853  12.714  4.8055 11.281  4.2348 1.432907       6.405181 
1 1 1 -11 19 17 o 19.895  2.5005 103.647   22.845  84.860    33.018  120.900   31.641  17.810  3.9871 21.980  3.0189 -4.170025      5.001088 
1 1 1 -11 19 18 o 27.464  2.5946 179.074   31.604  151.355   37.325  249.290   59.406  24.326  3.2177 30.601  4.0711 -6.275782      5.189178 
1 1 1 -11 19 19 o 10.771  2.6263 24.938    18.658  51.350    26.367  -1.5526   26.406  13.525  3.8838 8.0175  3.5364 5.507357       5.252621 
1 1 1 -11 19 20 o 27.202  2.0686 196.017   26.669  178.040   38.343  212.861   37.117  25.813  3.1151 28.591  2.7225 -2.777554      4.137127 
1 1 1 -11 19 21 o 9.5518  2.6895 22.607    18.419  25.085    25.856  20.054    26.245  9.7839  3.8244 9.3197  3.7825 0.4642172      5.378977 
1 1 1 -11 20 1  o 17.558  2.9376 79.204    24.247  72.285    34.518  85.944    34.068  16.773  4.2966 18.343  4.0071 -1.569906      5.875190 
1 1 1 -11 20 2  o 20.823  3.2249 104.318   29.005  131.177   53.872  93.354    34.420  22.467  5.1399 19.180  3.8963 3.287390       6.449772 
1 1 1 -11 20 3  o 26.800  2.6122 175.682   30.772  175.340   55.398  175.835   37.006  26.651  4.3592 26.949  2.8797 -0.2985058     5.224475 
1 1 1 -11 20 4  o 28.572  2.8100 220.588   32.147  163.658   58.244  245.528   38.550  25.238  5.0164 31.907  2.5338 -6.668646      5.619967 
1 1 1 -11 20 5  o 29.154  1.9857 208.954   27.125  174.655   39.799  238.707   37.067  26.836  3.1100 31.472  2.4699 -4.635424      3.971485 
1 1 1 -11 20 6  o 27.793  2.0501 191.202   26.528  154.641   39.196  222.106   36.036  25.231  3.2578 30.355  2.4896 -5.123940      4.100140 
1 1 1 -11 20 7  o 26.932  2.1395 179.469   26.866  143.397   39.219  211.361   36.877  24.273  3.3883 29.592  2.6134 -5.318308      4.279069 
1 1 1 -11 20 8  o 12.578  3.2574 29.187    25.079  47.068    41.171  18.638    31.623  14.307  4.9526 10.849  4.2326 3.457493       6.514824 
1 1 1 -11 20 9  o 26.368  3.1453 172.655   38.392  145.104   51.585  206.866   57.483  23.775  4.7166 28.960  4.1625 -5.184961      6.290671 
1 1 1 -11 20 10 o 9.2449  2.7209 3.6678    20.172  -6.7121   27.807  15.196    29.306  8.2504  3.6346 10.239  4.0502 -1.988955      5.441874 
1 1 1 -11 20 11 o 23.688  2.2358 137.146   25.220  141.845   35.187  132.183   36.165  24.123  3.0589 23.252  3.2617 0.8708401      4.471671 
1 1 1 -11 20 12 o 30.397  1.9630 225.018   28.432  229.405   39.706  220.403   40.730  30.715  2.7109 30.078  2.8398 0.6371708      3.925993 
1 1 1 -11 20 13 o 41.095  1.7490 410.345   34.270  403.013   48.355  417.745   48.575  40.721  2.4902 41.469  2.4565 -0.7481575     3.497923 
1 1 1 -11 20 14 o 42.727  1.7283 444.880   35.186  422.470   49.464  467.836   50.062  41.619  2.4924 43.835  2.3950 -2.215305      3.456593 
1 1 1 -11 20 15 o 8.7888  2.6311 3.4315    19.109  9.0798    27.681  -1.7105   26.411  9.3131  3.8441 8.2645  3.5934 1.048601       5.262117 
1 1 1 -11 20 16 o 10.642  3.1270 12.565    26.605  -1.9976   40.142  23.973    35.530  9.9625  4.3785 11.322  4.4655 -1.359110      6.253925 
1 1 1 -11 20 17 o 14.788  2.8720 60.303    20.920  55.686    30.295  64.511    28.923  14.221  4.1862 15.354  3.9330 -1.132991      5.743935 
1 1 1 -11 20 18 o 5.8429  1.9797 -35.3591  16.561  -62.7779  24.308  -11.6063  22.625  4.9191  2.4618 6.7666  3.1010 -1.847440      3.959411 
1 1 1 -11 20 19 o 11.965  3.0178 38.924    21.549  29.601    27.924  52.650    33.881  10.710  4.0271 13.221  4.4956 -2.510615      6.035580 
1 1 1 -11 20 20 f 15.887  2.8128 77.649    21.376  87.210    30.276  68.148    30.183  17.049  3.8189 14.725  4.1308 2.324143       5.625646 
1 1 1 -11 21 1  o 23.125  2.4757 134.007   26.409  113.509   37.235  154.752   37.460  21.106  3.8412 25.144  3.1243 -4.037550      4.951391 
1 1 1 -11 21 2  o 26.716  2.8599 186.637   32.114  160.965   56.633  198.804   38.988  24.850  4.9531 28.582  2.8606 -3.732458      5.719824 
1 1 1 -11 21 3  o 32.307  2.4669 271.491   34.590  213.944   59.229  301.274   42.611  29.336  4.2341 35.279  2.5329 -5.942928      4.933865 
1 1 1 -11 21 4  o 25.929  2.1697 163.121   26.570  196.039   38.885  134.291   36.391  28.408  2.8706 23.450  3.2544 4.957687       4.339491 
1 1 1 -11 21 5  o 50.591  2.2887 617.442   55.214  0.0000    0.0000  617.442   55.214  ?       ?      50.591  2.2887 ?              ?        
1 1 1 -11 21 6  o 39.208  2.5612 371.954   47.886  371.954   47.886  0.0000    0.0000  39.208  2.5612 ?       ?      ?              ?        
1 1 1 -11 21 7  f 27.603  2.0829 186.694   27.185  170.125   39.898  201.051   37.140  26.408  3.1683 28.797  2.7046 -2.388597      4.165739 
1 1 1 -11 21 8  o 34.386  2.5769 291.442   42.130  266.867   59.631  315.936   59.532  32.889  3.8022 35.883  3.4792 -2.994347      5.153786 
1 1 1 -11 21 9  o 35.423  2.7186 311.216   45.554  316.865   61.087  304.139   68.374  35.875  3.5709 34.972  4.1001 0.9032364      5.437101 
1 1 1 -11 21 10 o 30.622  2.0025 228.842   29.003  192.898   40.386  267.123   41.678  28.091  3.0149 33.153  2.6363 -5.061934      4.005023 
1 1 1 -11 21 11 o 10.393  2.8732 17.177    20.670  11.742    28.120  23.566    30.486  9.7041  3.9234 11.082  4.1984 -1.377428      5.746317 
1 1 1 -11 21 12 o 24.170  2.1771 143.780   25.059  154.243   35.977  133.920   34.923  25.040  3.0131 23.300  3.1432 1.739454       4.354143 
1 1 1 -11 21 13 o 16.310  2.8595 70.827    22.682  91.320    31.668  49.236    32.504  18.784  3.6671 13.835  4.3886 4.948681       5.718981 
1 1 1 -11 21 14 o 11.499  2.7801 28.965    20.301  50.866    27.601  3.1559    29.963  13.884  3.9697 9.1136  3.8931 4.770351       5.560109 
1 1 1 -11 21 15 f 15.332  3.1141 57.029    24.520  32.721    30.860  98.657    40.384  11.759  4.2662 18.904  4.5375 -7.145363      6.228111 
1 1 1 -11 21 16 o 18.569  3.3616 98.417    30.295  122.149   43.984  76.996    41.788  20.823  4.5563 16.315  4.9439 4.508228       6.723225 
1 1 1 -11 21 17 o 12.842  3.0779 46.956    23.423  25.588    39.458  58.583    29.106  11.323  4.6217 14.362  4.0661 -3.039591      6.155713 
1 1 1 -11 21 18 o 7.1218  2.2958 -8.8388   17.236  -9.6645   24.277  -7.9994   24.476  7.0537  3.2251 7.1899  3.2683 -0.1362205     4.591605 
1 1 1 -11 21 19 o 12.197  2.7605 43.644    20.126  17.990    28.764  68.248    28.169  9.4110  3.9043 14.983  3.9035 -5.572209      5.520955 
1 1 1 -11 22 1  o 12.012  2.9875 29.926    22.575  9.0042    31.702  51.449    32.154  9.8830  4.0993 14.141  4.3469 -4.257627      5.974964 
1 1 1 -11 22 2  o 20.706  2.5798 109.393   24.479  137.031   34.947  82.768    34.300  23.600  3.1054 17.811  4.1204 5.789299       5.159576 
1 1 1 -11 22 3  o 19.615  2.6253 97.640    23.966  85.320    34.005  109.798   33.781  18.137  4.0359 21.092  3.3587 -2.955088      5.250607 
1 1 1 -11 22 4  o 21.195  2.3524 109.639   23.665  122.845   35.531  99.110    31.726  22.329  3.3370 20.061  3.3166 2.268810       4.704793 
1 1 1 -11 22 5  o 18.864  2.6933 94.063    23.401  66.993    35.379  115.117   31.201  16.043  4.4622 21.685  3.0174 -5.641327      5.386680 
1 1 1 -11 22 6  o 17.325  2.7553 79.644    23.002  49.431    34.422  104.020   30.919  14.062  4.5221 20.589  3.1493 -6.526997      5.510664 
1 1 1 -11 22 7  o 7.6251  2.4203 -11.9073  18.613  -25.3194  28.345  -1.7393   24.680  7.1831  3.3537 8.0672  3.4906 -0.8841214     4.840660 
1 1 1 -11 22 8  o 16.216  3.4085 62.194    31.788  112.154   46.022  16.616    43.958  20.590  4.7793 11.842  4.8611 8.747647       6.817038 
1 1 1 -11 22 9  o 14.805  3.3912 53.365    26.029  48.290    31.628  64.017    45.820  13.790  4.3232 15.820  5.2261 -2.029864      6.782462 
1 1 1 -11 22 10 f 18.481  3.1184 95.309    27.451  112.990   34.029  62.362    46.452  21.338  3.3444 15.625  5.2642 5.712571       6.236713 
1 1 1 -11 22 11 o 25.733  3.1779 173.245   37.525  132.482   51.772  218.365   54.468  22.093  5.0273 29.374  3.8887 -7.280437      6.355793 
1 1 1 -11 22 12 o 12.123  3.1975 28.127    24.222  48.652    40.554  16.744    30.201  13.972  4.9109 10.273  4.0963 3.699309       6.395051 
1 1 1 -11 22 13 f 9.3944  2.8931 -0.1836   23.056  5.5352    39.710  -3.0920   28.319  10.393  4.4618 8.3963  3.6841 1.996325       5.786190 
1 1 1 -11 22 14 o 8.6636  2.7459 -17.9136  22.553  14.536    38.949  -34.2803  27.661  10.809  4.5185 6.5186  3.1215 4.289968       5.491888 
1 1 1 -11 22 15 o 33.514  2.4036 285.082   35.662  310.521   64.330  273.796   42.849  34.077  3.9589 32.950  2.7271 1.126472       4.807285 
1 1 1 -11 22 16 o 13.352  4.5142 51.108    34.160  0.0000    0.0000  51.108    34.160  ?       ?      13.352  4.5142 ?              ?        
1 1 1 -11 22 17 f 9.6888  3.0480 4.8789    27.611  4.8944    34.914  4.8529    45.112  9.2489  4.0736 10.129  4.5351 -0.8798656     6.096023 
1 1 1 -11 22 18 o 14.947  3.2085 72.752    24.381  75.672    40.565  71.100    30.506  14.791  4.9188 15.103  4.1210 -0.3123455     6.416940 
1 1 1 -11 23 1  o 15.427  3.2723 65.273    26.484  76.787    34.173  47.956    41.909  16.917  4.2436 13.938  4.9824 2.978337       6.544647 
1 1 1 -11 23 2  o 24.607  2.6671 146.033   29.649  109.082   37.345  209.032   48.762  20.395  3.9829 28.818  3.5484 -8.423597      5.334274 
1 1 1 -11 23 3  o 13.175  3.0646 43.427    25.117  66.230    30.959  -0.4849   42.961  15.835  4.0759 10.515  4.5775 5.320292       6.129138 
1 1 1 -11 23 4  o 26.409  2.0936 173.075   26.186  160.597   38.371  183.952   35.825  25.450  3.1618 27.368  2.7452 -1.917444      4.187229 
1 1 1 -11 23 5  f 9.8506  2.7813 13.349    19.685  21.104    29.771  7.3253    26.239  10.695  4.1249 9.0061  3.7320 1.688978       5.562663 
1 1 1 -11 23 6  o 12.113  2.8436 34.581    20.671  11.938    30.953  52.808    27.771  10.002  4.0893 14.224  3.9524 -4.221352      5.687204 
1 1 1 -11 23 7  o 21.168  2.7674 104.416   26.197  155.209   46.546  80.866    31.694  24.752  3.9435 17.584  3.8836 7.168343       5.534763 
1 1 1 -11 23 8  o 16.468  3.5810 72.528    30.625  75.439    46.887  70.362    40.444  16.732  5.2668 16.205  4.8533 0.5271492      7.161922 
1 1 1 -11 23 9  o 10.876  2.9042 23.706    20.811  16.127    30.239  30.526    28.684  10.234  4.0928 11.518  4.1215 -1.284251      5.808438 
1 1 1 -11 23 10 o 20.432  2.5996 107.615   24.754  105.589   35.870  109.457   34.204  20.033  3.8953 20.830  3.4435 -0.7976913     5.199100 
1 1 1 -11 23 11 o 12.919  2.8017 38.493    21.603  6.1245    29.987  73.416    31.148  9.2971  3.9300 16.541  3.9941 -7.244197      5.603392 
1 1 1 -11 23 12 o 15.977  2.9348 70.030    22.605  64.262    32.998  75.130    31.031  15.294  4.3292 16.661  3.9635 -1.367088      5.869536 
1 1 1 -11 23 13 o 7.0424  2.3144 -21.5277  19.075  -34.9893  27.230  -8.5561   26.730  6.3901  3.0697 7.6947  3.4644 -1.304681      4.628776 
1 1 1 -11 23 14 o 7.7996  2.4877 -8.2599   19.626  -4.9984   27.415  -11.6884  28.109  7.9592  3.5516 7.6400  3.4843 0.3192859      4.975327 
1 1 1 -11 23 15 o 18.862  2.7227 100.564   23.632  92.094    34.100  108.392   32.781  17.894  4.0861 19.829  3.5995 -1.935112      5.445422 
1 1 1 -11 23 16 o 15.579  3.0818 74.798    23.674  76.123    31.024  72.951    36.630  15.979  4.0626 15.179  4.6352 0.8002195      6.163577 
1 1 1 -11 23 17 o 10.058  3.1263 16.377    28.852  23.954    35.961  2.6893    48.335  10.269  4.3204 9.8469  4.5200 0.4225492      6.252684 
1 1 1 -11 24 1  o 19.432  2.8066 100.342   25.581  128.882   37.535  75.587    34.958  22.363  3.5199 16.501  4.3726 5.862003       5.613297 
1 1 1 -11 24 2  o 10.103  3.0336 -9.6458   25.612  -34.0929  31.419  38.778    44.219  7.1317  3.3905 13.074  5.0315 -5.942701      6.067189 
1 1 1 -11 24 3  o 12.986  3.3234 38.573    25.528  30.311    31.635  53.995    43.222  11.586  4.3000 14.386  5.0686 -2.799432      6.646896 
1 1 1 -11 24 4  o 15.571  2.9932 65.616    22.778  64.977    33.446  66.169    31.106  15.474  4.3509 15.668  4.1116 -0.1941929     5.986331 
1 1 1 -11 24 5  o 14.509  2.8939 56.210    21.962  33.831    31.526  77.308    30.610  11.969  4.3167 17.049  3.8556 -5.079342      5.787871 
1 1 1 -11 24 6  o 16.894  2.6528 79.693    22.405  33.917    33.346  117.363   30.250  12.090  4.4273 21.697  2.9237 -9.607038      5.305570 
1 1 1 -11 24 7  o 12.505  3.1373 27.165    22.865  68.228    41.878  9.7239    27.292  15.759  4.9795 9.2516  3.8177 6.506974       6.274545 
1 1 1 -11 24 8  o 15.109  3.4285 61.915    29.185  38.978    42.776  81.889    39.919  13.059  4.9670 17.160  4.7274 -4.101631      6.857077 
1 1 1 -11 24 9  o 13.540  2.9685 49.479    21.322  41.607    32.236  55.600    28.429  12.736  4.3839 14.344  4.0038 -1.607207      5.937069 
1 1 1 -11 24 10 o 27.537  2.0908 191.801   27.317  185.230   40.216  197.430   37.220  27.011  3.1224 28.063  2.7814 -1.052299      4.181555 
1 1 1 -11 24 11 o 21.635  2.5544 126.469   24.973  94.656    35.986  156.022   34.685  18.468  4.1833 24.802  2.9327 -6.333723      5.108870 
1 1 1 -11 24 12 o 16.080  2.8729 72.120    22.574  95.674    32.858  51.064    31.067  18.663  3.8207 13.498  4.2914 5.165668       5.745778 
1 1 1 -11 24 13 o 26.570  2.1157 184.030   26.492  214.427   37.536  153.858   37.396  28.956  2.7184 24.184  3.2427 4.772022       4.231445 
1 1 1 -11 24 14 o 12.129  2.9173 41.053    21.495  20.828    31.316  59.070    29.557  10.127  4.1237 14.132  4.1278 -4.004601      5.834690 
1 1 1 -11 24 15 o 11.739  2.8466 40.170    19.653  29.330    27.852  50.920    27.735  10.512  4.0056 12.966  4.0457 -2.454135      5.693235 
1 1 1 -11 24 16 o 24.390  2.1473 164.445   24.855  154.996   36.036  173.019   34.328  23.524  3.2125 25.257  2.8503 -1.733034      4.294684 
1 1 1 -11 25 1  o 13.206  2.9345 45.659    23.379  78.375    32.778  11.780    33.354  16.593  4.1525 9.8187  4.1474 6.774294       5.868913 
1 1 1 -11 25 2  o 8.6777  2.6912 -0.7012   21.471  -7.4718   30.424  6.0166    30.306  8.2320  3.7022 9.1235  3.9068 -0.8915520     5.382307 
1 1 1 -11 25 3  o 10.988  2.8424 25.050    21.264  0.5773    30.759  47.451    29.428  8.8264  3.8570 13.150  4.1762 -4.323146      5.684853 
1 1 1 -11 25 4  o 11.222  2.8887 29.774    20.589  17.580    30.011  40.616    28.298  10.088  4.0621 12.357  4.1082 -2.268914      5.777403 
1 1 1 -11 25 5  o 11.734  2.9450 33.459    21.408  18.844    30.615  47.444    29.947  10.268  4.1140 13.201  4.2150 -2.933308      5.889928 
1 1 1 -11 25 6  o 10.659  2.6906 18.472    20.281  -14.0485  28.583  51.448    28.782  7.6325  3.4933 13.685  4.0932 -6.052248      5.381212 
1 1 1 -11 25 7  o 10.416  3.0074 18.518    22.629  7.4931    41.974  23.035    26.869  10.510  4.5498 10.322  3.9341 0.1871891      6.014752 
1 1 1 -11 25 8  o 16.202  3.2412 67.440    30.640  132.577   45.608  13.857    41.365  21.592  4.5720 10.812  4.5954 10.77971       6.482319 
1 1 1 -11 25 9  o 7.1810  2.3149 -14.4035  18.251  -35.9574  28.439  0.6902    23.798  6.5023  3.1271 7.8598  3.4143 -1.357522      4.629899 
1 1 1 -11 25 10 o 20.581  2.4265 112.204   23.177  129.488   34.216  97.551    31.505  22.267  3.2224 18.894  3.6288 3.373671       4.853035 
1 1 1 -11 25 11 o 11.860  3.0982 29.958    22.999  12.813    28.390  62.695    39.229  9.3106  3.8720 14.410  4.8377 -5.099766      6.196469 
1 1 1 -11 25 12 o 10.953  3.0755 25.066    22.690  16.140    27.528  43.981    40.074  9.4175  3.8540 12.489  4.7938 -3.071297      6.150972 
1 1 1 -11 25 13 o 9.9647  2.8737 17.404    24.057  38.517    29.288  -26.3783  42.176  11.561  4.1617 8.3686  3.9638 3.192131       5.747319 
1 1 1 -11 25 14 o 10.223  3.0175 24.057    23.515  25.640    28.227  20.467    42.507  10.030  3.9725 10.416  4.5433 -0.3858204     6.035065 
1 1 1 -11 26 1  o 11.216  3.0017 31.931    22.717  16.857    31.649  47.949    32.626  9.7605  4.0761 12.672  4.4075 -2.910977      6.003446 
1 1 1 -11 26 2  o 22.999  2.4414 143.409   26.770  147.046   38.110  139.866   37.613  23.306  3.4292 22.693  3.4759 0.6131916      4.882760 
1 1 1 -11 26 3  o 9.4358  2.7913 13.195    21.087  9.0744    31.111  16.697    28.679  9.2494  3.9595 9.6222  3.9353 -0.3728104     5.582509 
1 1 1 -11 26 4  o 17.764  2.8583 90.434    23.674  96.212    33.952  84.966    33.028  18.370  3.9901 17.158  4.0939 1.211790       5.716682 
1 1 1 -11 26 5  o 13.670  3.0434 54.080    22.594  66.853    31.980  41.352    31.924  15.111  4.2565 12.228  4.3510 2.882424       6.086799 
1 1 1 -11 26 6  o 11.247  2.2989 17.134    19.745  -50.6439  29.083  75.084    26.892  6.0072  2.9492 16.487  3.5273 -10.47944      4.597778 
1 1 1 -11 26 7  o 21.976  3.4324 146.454   35.048  163.026   50.571  131.137   48.618  23.366  4.7016 20.587  5.0019 2.779102       6.864719 
1 1 1 -11 26 8  f 10.298  3.1127 11.818    27.116  30.337    41.622  -1.8383   35.742  11.576  4.7383 9.0196  4.0378 2.556040       6.225379 
1 1 1 -11 26 9  o 23.374  2.2192 145.221   24.679  145.589   36.091  144.899   33.822  23.318  3.2459 23.430  3.0273 -0.1124153     4.438453 
1 1 1 -11 26 10 o 8.1944  2.4753 1.5028    18.633  -23.9827  28.532  20.453    24.603  6.8783  3.2586 9.5105  3.7270 -2.632272      4.950625 
1 1 1 -11 26 11 o 7.2106  2.3294 -7.7469   17.226  -3.5188   28.238  -10.2526  21.738  7.8774  3.5524 6.5439  3.0140 1.333526       4.658723 
1 1 1 -11 26 12 o 19.211  2.5611 106.961   22.847  127.420   33.097  88.338    31.578  21.407  3.2423 17.014  3.9655 4.393227       5.122289 
1 1 1 -11 27 1  o 9.0839  2.7778 11.776    22.288  22.399    32.105  1.8920    30.966  9.8352  4.1062 8.3325  3.7422 1.502758       5.555646 
1 1 1 -11 27 2  o 12.981  3.0357 51.370    23.315  79.499    34.331  27.294    31.762  15.641  4.4118 10.322  4.1710 5.319151       6.071333 
1 1 1 -11 27 3  o 10.468  2.8865 28.186    21.256  16.795    30.193  39.379    29.929  9.4400  3.9644 11.495  4.1966 -2.055361      5.773078 
1 1 1 -11 27 4  o 11.812  3.0306 41.819    22.110  37.293    31.712  46.100    30.843  11.362  4.2874 12.262  4.2843 -0.9000750     6.061121 
1 1 1 -11 27 5  o 15.494  2.9217 74.620    22.763  53.451    32.579  94.810    31.818  13.049  4.4085 17.940  3.8355 -4.891748      5.843457 
1 1 1 -11 27 6  o 11.737  2.5656 32.276    20.748  -16.2735  30.040  76.560    28.690  7.3821  3.4486 16.092  3.7996 -8.710331      5.131269 
1 1 1 -11 27 7  o 15.397  3.3511 76.789    31.381  26.352    44.306  127.562   44.454  10.983  4.7140 19.811  4.7641 -8.827895      6.702148 
1 1 1 -11 27 8  o 8.4732  2.6956 -8.9524   23.826  -34.8362  32.475  21.221    35.063  6.8573  3.3088 10.089  4.2564 -3.231764      5.391246 
1 1 1 -11 27 9  o 8.1890  2.4946 7.0767    17.929  -1.4981   26.520  14.295    24.332  7.6945  3.4588 8.6835  3.5957 -0.9890170     4.989264 
1 1 1 -11 27 10 o 6.2112  2.0872 -18.8533  15.911  -13.3745  26.481  -21.9488  19.905  6.9345  3.2390 5.4880  2.6332 1.446462       4.174322 
1 1 1 -10 0  1  o 38.881  2.9542 382.220   51.275  316.615   76.771  435.053   68.894  35.485  4.7812 42.277  3.4713 -0.000000      0.000000 
1 1 1 -10 0  2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -10 0  3  o 75.976  2.3730 1385.02   85.417  1501.51   122.153 1273.56   119.488 79.135  3.2495 72.817  3.4590 -0.000000      0.000000 
1 1 1 -10 0  4  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -10 0  5  o 172.291 3.0840 7097.74   253.000 7147.37   358.484 7048.48   357.111 172.893 4.3545 171.689 4.3683 -0.000000      0.000000 
1 1 1 -10 0  6  o 194.431 3.3243 9033.83   307.709 9314.50   441.398 8768.46   429.190 197.373 4.6959 191.489 4.7067 -0.000000      0.000000 
1 1 1 -10 0  7  o 64.756  2.3177 1007.73   71.090  1064.04   101.554 953.624   99.549  66.553  3.2171 62.960  3.3373 -0.000000      0.000000 
1 1 1 -10 0  8  o 84.962  2.3442 1730.70   94.605  1706.51   135.191 1753.91   132.436 84.370  3.3725 85.555  3.2569 -0.000000      0.000000 
1 1 1 -10 0  9  o 56.672  2.3035 773.051   61.692  829.744   88.744  720.032   85.821  58.712  3.1913 54.631  3.3225 -0.000000      0.000000 
1 1 1 -10 0  10 o 97.860  2.3990 2293.14   111.618 2325.51   159.911 2262.40   155.869 98.533  3.4127 97.188  3.3725 -0.000000      0.000000 
1 1 1 -10 0  11 o 35.613  2.8249 317.845   45.493  270.933   65.765  360.891   62.997  32.816  4.4299 38.409  3.5068 -0.000000      0.000000 
1 1 1 -10 0  12 o 169.259 3.0501 6856.50   245.769 7019.47   351.726 6701.00   343.557 171.227 4.3139 167.291 4.3132 -0.000000      0.000000 
1 1 1 -10 0  13 o 37.918  2.6148 354.361   45.964  328.763   66.043  378.408   64.010  36.483  3.9097 39.354  3.4732 -0.000000      0.000000 
1 1 1 -10 0  14 o 93.831  2.3957 2110.58   106.856 2163.47   152.413 2059.44   149.854 94.993  3.3744 92.668  3.4016 -0.000000      0.000000 
1 1 1 -10 0  15 o 60.831  3.2495 891.559   93.644  0.0000    0.0000  891.559   93.644  60.831  3.2495 60.831  3.2495 -0.000000      0.000000 
1 1 1 -10 0  16 o 141.754 2.7808 4818.77   187.624 4904.17   267.493 4736.06   263.240 142.993 3.9297 140.514 3.9357 -0.000000      0.000000 
1 1 1 -10 0  17 o 30.607  2.8792 235.951   39.925  236.115   57.261  235.795   55.695  30.591  4.1389 30.623  4.0035 -0.000000      0.000000 
1 1 1 -10 0  18 o 46.639  2.3890 531.281   52.229  489.843   75.284  569.732   72.520  44.795  3.5769 48.482  3.1679 -0.000000      0.000000 
1 1 1 -10 0  19 o 45.063  2.4051 494.096   50.842  445.551   70.313  547.290   73.603  42.677  3.5097 47.449  3.2893 -0.000000      0.000000 
1 1 1 -10 0  20 o 24.563  3.5949 163.545   36.851  186.031   52.352  141.461   51.881  26.747  4.4832 22.379  5.6207 -0.000000      0.000000 
1 1 1 -10 0  21 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -10 0  22 o 42.709  2.5163 451.803   50.055  484.097   68.818  415.527   72.938  44.472  3.2864 40.947  3.8114 -0.000000      0.000000 
1 1 1 -10 0  23 o 29.532  2.9750 222.260   39.042  193.651   52.274  258.351   58.713  27.214  4.3649 31.850  4.0434 -0.000000      0.000000 
1 1 1 -10 0  24 o 37.135  2.6024 346.486   44.821  341.085   60.321  353.145   66.971  36.897  3.5008 37.373  3.8516 -0.000000      0.000000 
1 1 1 -10 0  25 f 11.842  3.8461 31.725    28.266  -4.4694   34.802  101.873   48.450  6.5203  4.3093 17.164  6.3717 -0.000000      0.000000 
1 1 1 -10 0  26 o 25.372  4.6003 180.526   50.230  180.526   50.230  0.0000    0.0000  25.372  4.6003 25.372  4.6003 -0.000000      0.000000 
1 1 1 -10 0  27 o 12.384  4.4030 62.421    32.134  40.186    40.174  101.916   53.541  9.5998  5.5110 15.168  6.8683 -0.000000      0.000000 
1 1 1 -10 1  1  o 150.424 2.0163 5401.16   144.626 5435.13   205.055 5367.53   204.012 150.895 2.8498 149.953 2.8531 0.9415741      4.032575 
1 1 1 -10 1  2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -10 1  3  o 66.298  1.6847 1049.41   53.220  1008.51   75.615  1089.56   74.918  65.016  2.4390 67.580  2.3248 -2.563995      3.369473 
1 1 1 -10 1  4  f 247.151 2.7996 14587.60  329.944 14661.88  467.841 14514.10  465.392 247.777 3.9596 246.525 3.9589 1.251785       5.599258 
1 1 1 -10 1  5  o 105.129 1.7410 2636.74   87.279  2646.27   123.594 2627.25   123.270 105.319 2.4610 104.940 2.4634 0.3791809      3.482076 
1 1 1 -10 1  6  o 206.464 2.4414 10176.19  240.358 10219.81  340.624 10132.92  339.216 206.905 3.4524 206.024 3.4529 0.8813934      4.882759 
1 1 1 -10 1  7  o 65.545  1.6251 1024.94   50.792  1026.16   71.665  1023.71   71.998  65.585  2.2915 65.506  2.3049 0.7881927E-01  3.250212 
1 1 1 -10 1  8  o 187.652 2.2913 8406.44   205.018 8507.38   291.289 8307.34   288.607 188.769 3.2360 186.536 3.2446 2.233215       4.582512 
1 1 1 -10 1  9  o 160.969 2.0861 6185.37   160.115 6260.66   227.595 6111.59   225.295 161.939 2.9473 159.999 2.9529 1.939941       4.172118 
1 1 1 -10 1  10 o 123.727 1.8273 3654.27   107.811 3656.58   152.200 3651.95   152.738 123.767 2.5789 123.688 2.5896 0.7906342E-01  3.654685 
1 1 1 -10 1  11 o 91.630  1.6650 2003.85   72.742  2048.54   103.544 1960.31   102.216 92.639  2.3440 90.621  2.3654 2.017822       3.330069 
1 1 1 -10 1  12 o 58.865  2.3146 827.244   64.970  827.244   64.970  0.0000    0.0000  58.865  2.3146 ?       ?      ?              ?        
1 1 1 -10 1  13 o 63.666  1.6191 967.678   49.135  1004.72   69.939  931.576   69.044  64.870  2.2610 62.462  2.3181 2.408264       3.238142 
1 1 1 -10 1  14 o 97.797  2.0876 2275.82   91.700  2319.02   159.813 2254.62   111.966 98.441  3.4045 97.153  2.4168 1.287582       4.175132 
1 1 1 -10 1  15 o 115.353 2.5382 3187.79   139.592 3162.29   195.235 3214.45   199.666 114.886 3.5638 115.821 3.6152 -0.9354095     5.076454 
1 1 1 -10 1  16 o 51.914  1.6307 644.244   40.365  642.855   57.357  645.607   56.817  51.858  2.3195 51.970  2.2927 -0.1124229     3.261314 
1 1 1 -10 1  17 o 65.858  1.6020 1037.15   50.292  1075.66   71.681  999.806   70.581  67.064  2.2415 64.652  2.2894 2.412086       3.203973 
1 1 1 -10 1  18 o 53.174  1.6307 676.979   41.343  662.096   58.336  691.998   58.601  52.585  2.3265 53.763  2.2858 -1.178268      3.261489 
1 1 1 -10 1  19 o 76.219  1.6270 1392.18   59.101  1331.00   83.001  1455.10   84.173  74.515  2.3359 77.924  2.2653 -3.408905      3.253932 
1 1 1 -10 1  20 o 40.129  1.7258 386.639   33.021  395.488   47.035  378.040   46.369  40.583  2.4305 39.675  2.4509 0.9077072      3.451688 
1 1 1 -10 1  21 o 28.953  3.8301 204.229   52.879  204.229   52.879  0.0000    0.0000  28.953  3.8301 ?       ?      ?              ?        
1 1 1 -10 1  22 o 36.194  1.8168 316.620   31.333  326.398   43.989  306.550   44.642  36.772  2.5087 35.615  2.6286 1.156971       3.633613 
1 1 1 -10 1  23 o 24.287  2.1346 144.205   24.717  141.002   34.755  147.482   35.159  24.011  3.0355 24.563  3.0018 -0.5523510     4.269107 
1 1 1 -10 1  24 o 38.558  1.7500 363.588   32.132  340.629   45.260  386.918   45.625  37.303  2.5444 39.813  2.4032 -2.509796      3.499926 
1 1 1 -10 1  25 o 24.861  2.1062 156.046   24.765  179.108   35.201  133.445   34.848  26.780  2.7565 22.942  3.1854 3.838150       4.212498 
1 1 1 -10 1  26 o 10.123  2.9632 15.815    23.137  25.332    35.792  8.9834    30.326  10.999  4.4337 9.2463  3.9324 1.753194       5.926318 
1 1 1 -10 1  27 o 29.888  2.0748 240.760   29.508  249.974   41.100  230.958   42.391  30.614  2.8154 29.161  3.0485 1.453068       4.149686 
1 1 1 -10 2  1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -10 2  2  o 191.605 2.3295 8764.81   212.825 8631.18   299.521 8901.09   302.461 190.129 3.3037 193.081 3.2851 -2.951538      4.658992 
1 1 1 -10 2  3  o 70.336  1.6704 1181.65   55.946  1114.20   79.350  1248.32   78.892  68.337  2.4351 72.336  2.2872 -3.999062      3.340745 
1 1 1 -10 2  4  o 76.553  1.6619 1397.62   60.655  1436.47   86.619  1360.24   84.963  77.596  2.3409 75.509  2.3596 2.087250       3.323840 
1 1 1 -10 2  5  o 56.330  1.6902 757.234   45.358  715.934   63.889  799.205   64.405  54.780  2.4458 57.880  2.3335 -3.099792      3.380430 
1 1 1 -10 2  6  o 106.548 1.7369 2708.27   88.241  2752.46   125.374 2664.90   124.215 107.409 2.4479 105.686 2.4648 1.722855       3.473768 
1 1 1 -10 2  7  o 74.942  1.6241 1339.93   58.036  1328.19   82.063  1351.68   82.087  74.613  2.3065 75.271  2.2870 -0.6572647     3.248105 
1 1 1 -10 2  8  o 173.401 2.1824 7177.61   180.443 7270.58   256.323 7086.27   254.063 174.515 3.0802 172.288 3.0925 2.227066       4.364718 
1 1 1 -10 2  9  f 72.160  1.6250 1242.11   55.888  1298.55   79.773  1187.71   78.321  73.770  2.2678 70.550  2.3281 3.220222       3.250037 
1 1 1 -10 2  10 o 75.139  1.6169 1347.82   57.911  1385.67   81.742  1309.68   82.057  76.199  2.2496 74.078  2.3230 2.121170       3.233728 
1 1 1 -10 2  11 o 109.007 1.7421 2836.71   90.540  2899.96   128.523 2774.40   127.569 110.214 2.4455 107.800 2.4817 2.414375       3.484115 
1 1 1 -10 2  12 o 85.536  1.6466 1746.96   67.156  1725.11   95.228  1768.59   94.719  85.003  2.3493 86.070  2.3078 -1.066620      3.293262 
1 1 1 -10 2  13 o 87.013  1.6485 1807.62   68.392  1843.94   97.397  1772.29   96.060  87.876  2.3243 86.151  2.3383 1.725143       3.296965 
1 1 1 -10 2  14 o 44.157  2.0825 445.408   42.048  539.185   72.855  398.569   51.488  47.475  3.2182 40.840  2.6439 6.635174       4.164952 
1 1 1 -10 2  15 o 102.972 2.4364 2540.34   119.531 2674.97   169.851 2408.24   168.245 105.686 3.3703 100.258 3.5192 5.427475       4.872729 
1 1 1 -10 2  16 o 24.760  2.2149 147.837   25.879  123.237   36.548  172.574   36.649  22.671  3.3807 26.849  2.8625 -4.178291      4.429814 
1 1 1 -10 2  17 o 87.466  1.6656 1830.30   69.465  1863.99   98.592  1797.09   97.890  88.267  2.3424 86.665  2.3687 1.601837       3.331296 
1 1 1 -10 2  18 o 135.462 1.9322 4400.88   124.805 4462.04   177.337 4340.85   175.678 136.396 2.7266 134.528 2.7386 1.868469       3.864442 
1 1 1 -10 2  19 o 23.724  2.1550 135.676   24.337  128.708   34.786  142.357   34.062  23.119  3.1555 24.330  2.9359 -1.211159      4.310065 
1 1 1 -10 2  20 o 33.892  1.8582 276.295   29.939  248.804   41.902  304.965   42.791  32.157  2.7326 35.626  2.5188 -3.469055      3.716432 
1 1 1 -10 2  21 o 90.464  2.4122 1985.72   104.039 2002.20   146.227 1968.83   148.057 90.861  3.3750 90.067  3.4473 0.7932510      4.824344 
1 1 1 -10 2  22 o 50.491  1.6629 614.486   40.033  608.175   56.163  621.005   57.078  50.229  2.3449 50.753  2.3584 -0.5238457     3.325748 
1 1 1 -10 2  23 o 22.656  2.2115 125.943   23.822  114.565   33.542  137.523   33.839  21.596  3.2571 23.715  2.9923 -2.119568      4.422992 
1 1 1 -10 2  24 o 35.461  2.2124 298.859   35.231  352.387   63.169  274.691   42.446  37.473  3.5351 33.449  2.6612 4.024429       4.424847 
1 1 1 -10 2  25 o 23.032  3.0050 145.112   28.890  136.829   53.627  148.499   34.291  21.776  5.2301 24.288  2.9609 -2.511999      6.010071 
1 1 1 -10 2  26 o 12.314  3.4536 37.592    30.556  47.580    38.073  19.515    51.220  13.007  4.7356 11.620  5.0283 1.387312       6.907236 
1 1 1 -10 2  27 o 14.749  3.0942 69.895    23.294  69.994    31.539  69.777    34.551  14.886  4.2390 14.612  4.5084 0.2733364      6.188306 
1 1 1 -10 3  1  o 105.210 1.7507 2641.49   87.813  2568.60   123.511 2716.00   124.872 103.742 2.4967 106.679 2.4547 -2.936737      3.501333 
1 1 1 -10 3  2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -10 3  3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -10 3  4  o 79.730  2.3641 1516.64   89.883  1516.64   89.883  0.0000    0.0000  79.730  2.3641 ?       ?      ?              ?        
1 1 1 -10 3  5  o 81.241  1.6669 1574.46   64.570  1598.70   91.864  1550.78   90.778  81.860  2.3534 80.623  2.3612 1.236320       3.333737 
1 1 1 -10 3  6  o 66.683  1.6327 1060.69   51.912  1074.06   74.039  1047.75   72.804  67.097  2.3141 66.270  2.3039 0.8265533      3.265400 
1 1 1 -10 3  7  o 136.784 1.9127 4464.15   124.742 4360.00   175.130 4571.41   177.721 135.165 2.7172 138.404 2.6928 -3.239395      3.825487 
1 1 1 -10 3  8  o 171.208 2.1636 6997.87   176.636 7064.52   250.491 6931.94   249.116 172.020 3.0537 170.397 3.0659 1.622742       4.327251 
1 1 1 -10 3  9  o 100.220 1.6987 2394.37   81.119  2526.24   116.728 2271.20   112.811 102.886 2.3792 97.553  2.4251 5.333359       3.397331 
1 1 1 -10 3  10 o 117.588 1.7947 3299.95   100.614 3386.66   143.482 3216.06   141.126 119.108 2.5262 116.068 2.5498 3.040077       3.589367 
1 1 1 -10 3  11 o 101.227 1.6978 2446.27   81.954  2436.30   115.617 2456.33   116.185 101.020 2.4001 101.434 2.4021 -0.4143143     3.395656 
1 1 1 -10 3  12 o 57.946  1.6409 801.562   45.316  838.282   64.557  765.892   63.627  59.256  2.2847 56.637  2.3559 2.618656       3.281792 
1 1 1 -10 3  13 o 55.688  1.6328 740.677   43.349  757.162   61.190  724.067   61.420  56.311  2.2788 55.065  2.3391 1.246601       3.265629 
1 1 1 -10 3  14 o 66.826  2.2913 1068.76   72.987  1055.50   104.241 1081.51   102.226 66.415  3.2914 67.236  3.1884 -0.8209229     4.582534 
1 1 1 -10 3  15 o 41.939  2.4339 420.911   48.539  379.062   67.438  465.896   69.919  39.771  3.5559 44.106  3.3244 -4.334801      4.867887 
1 1 1 -10 3  16 o 63.164  1.6073 953.228   48.393  992.360   69.261  915.903   67.643  64.431  2.2543 61.897  2.2918 2.534485       3.214670 
1 1 1 -10 3  17 o 62.794  1.6168 943.431   48.406  928.358   68.592  958.385   68.323  62.292  2.3092 63.296  2.2636 -1.003635      3.233641 
1 1 1 -10 3  18 f 139.653 1.9620 4678.78   130.648 4755.23   186.004 4604.33   183.549 140.780 2.7708 138.526 2.7787 2.254288       3.924062 
1 1 1 -10 3  19 o 49.647  2.0196 585.458   45.186  614.429   78.727  571.226   55.180  50.487  3.2701 48.806  2.3710 1.681187       4.039161 
1 1 1 -10 3  20 o 35.757  1.8221 307.180   30.939  346.037   44.540  270.946   43.010  37.953  2.4610 33.560  2.6876 4.393719       3.644177 
1 1 1 -10 3  21 o 72.263  2.3193 1265.26   79.904  1233.46   111.802 1298.46   114.241 71.333  3.2868 73.193  3.2732 -1.860451      4.638623 
1 1 1 -10 3  22 o 41.969  1.7200 425.390   34.392  406.033   48.734  444.595   48.542  41.005  2.4924 42.933  2.3710 -1.928898      3.440055 
1 1 1 -10 3  23 o 25.007  2.1732 156.658   25.147  116.334   36.049  194.876   35.095  21.704  3.4831 28.309  2.5998 -6.604223      4.346383 
1 1 1 -10 3  24 o 40.643  1.7234 403.915   33.397  410.868   47.599  397.174   46.869  40.988  2.4354 40.297  2.4391 0.6904297      3.446756 
1 1 1 -10 3  25 o 22.134  2.2807 124.843   24.054  130.008   34.031  119.687   34.005  22.622  3.1547 21.646  3.2945 0.9767723      4.561306 
1 1 1 -10 3  26 o 16.987  3.6104 94.369    33.047  111.931   41.900  65.462    53.757  19.380  4.6025 14.593  5.5640 4.786556       7.220842 
1 1 1 -10 3  27 f 11.176  2.8770 35.757    20.940  51.879    29.057  18.334    30.205  12.841  4.1574 9.5121  3.9781 3.328756       5.754050 
1 1 1 -10 4  1  f 129.578 2.6631 4008.19   164.553 4008.19   164.553 0.0000    0.0000  129.578 2.6631 ?       ?      ?              ?        
1 1 1 -10 4  2  o 135.830 2.7220 4403.87   176.304 4403.87   176.304 0.0000    0.0000  135.830 2.7220 ?       ?      ?              ?        
1 1 1 -10 4  3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -10 4  4  o 147.107 1.9928 5164.94   139.794 5172.80   197.960 5157.11   197.437 147.219 2.8199 146.995 2.8167 0.2233582      3.985698 
1 1 1 -10 4  5  o 52.369  1.7185 654.293   42.912  647.227   60.309  661.538   61.070  52.082  2.4284 52.655  2.4322 -0.5726013     3.436969 
1 1 1 -10 4  6  o 160.644 2.0836 6159.47   159.606 6232.38   226.787 6087.93   224.662 161.586 2.9433 159.702 2.9501 1.883987       4.167261 
1 1 1 -10 4  7  o 80.342  2.3200 1540.14   88.883  1540.14   88.883  0.0000    0.0000  80.342  2.3200 ?       ?      ?              ?        
1 1 1 -10 4  8  o 108.119 1.7461 2789.80   90.021  2817.51   127.367 2762.14   127.250 108.656 2.4582 107.582 2.4805 1.073822       3.492242 
1 1 1 -10 4  9  o 101.337 1.7091 2450.21   82.565  2530.78   117.831 2372.48   115.726 102.974 2.3997 99.700  2.4342 3.273964       3.418126 
1 1 1 -10 4  10 o 79.894  1.6402 1522.88   62.451  1597.72   89.278  1451.17   87.391  81.816  2.2884 77.971  2.3504 3.844948       3.280422 
1 1 1 -10 4  11 o 165.213 2.1160 6521.47   166.697 6585.37   236.445 6458.32   235.050 166.018 2.9867 164.408 2.9982 1.610550       4.231959 
1 1 1 -10 4  12 o 90.418  1.6646 1951.04   71.745  2026.07   102.672 1879.43   100.296 92.117  2.3374 88.719  2.3708 3.398026       3.329245 
1 1 1 -10 4  13 o 64.826  1.9412 1000.85   57.087  1015.10   97.379  993.383   70.465  65.155  3.1343 64.498  2.2911 0.6568832      3.882411 
1 1 1 -10 4  14 o 20.666  4.8442 106.749   46.906  0.0000    0.0000  106.749   46.906  ?       ?      20.666  4.8442 ?              ?        
1 1 1 -10 4  15 o 110.173 2.4847 2909.32   130.526 2929.44   184.093 2888.99   185.095 110.559 3.4919 109.786 3.5356 0.7730637      4.969308 
1 1 1 -10 4  16 o 34.043  1.8323 277.514   29.718  271.243   42.646  283.433   41.434  33.666  2.6565 34.420  2.5244 -0.7544479     3.664677 
1 1 1 -10 4  17 o 35.022  1.7955 293.497   29.968  299.796   43.250  287.680   41.564  35.381  2.5634 34.662  2.5147 0.7194366      3.590934 
1 1 1 -10 4  18 o 184.229 2.2950 8164.24   201.603 8285.35   286.775 8045.90   283.473 185.582 3.2406 182.876 3.2507 2.706512       4.590022 
1 1 1 -10 4  19 o 29.744  1.9596 212.688   27.787  211.247   39.662  214.077   38.941  29.642  2.8059 29.846  2.7361 -0.2039776     3.919127 
1 1 1 -10 4  20 o 63.190  1.6240 958.412   48.932  975.205   69.412  941.822   68.989  63.742  2.2836 62.637  2.3098 1.105259       3.248077 
1 1 1 -10 4  21 o 41.623  2.1710 421.329   40.137  425.015   48.757  413.579   70.696  42.022  2.4332 41.225  3.5963 0.7976761      4.342081 
1 1 1 -10 4  22 o 22.846  2.2503 127.170   24.493  126.871   35.371  127.445   33.948  22.809  3.2521 22.882  3.1113 -0.7312775E-01 4.500700 
1 1 1 -10 4  23 o 18.123  2.5376 83.738    21.421  67.326    30.544  99.622    30.050  16.107  3.9959 20.140  3.1291 -4.032415      5.075262 
1 1 1 -10 4  24 o 20.948  2.4018 112.070   22.865  82.556    31.587  144.562   33.142  17.722  3.8480 24.174  2.8751 -6.452141      4.803506 
1 1 1 -10 4  25 o 32.801  1.8861 268.825   29.408  241.480   40.907  298.074   42.306  31.019  2.7656 34.583  2.5654 -3.564577      3.772231 
1 1 1 -10 4  26 o 11.901  3.2737 19.276    23.747  2.2274    26.971  78.061    50.083  8.2918  3.6179 15.510  5.4570 -7.217995      6.547363 
1 1 1 -10 4  27 o 13.223  2.9889 56.341    21.453  62.366    29.762  49.825    30.951  13.985  4.1576 12.461  4.2952 1.524400       5.977860 
1 1 1 -10 5  1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -10 5  2  o 145.578 1.9798 5059.58   137.436 5080.79   194.936 5038.62   193.798 145.881 2.8023 145.275 2.7975 0.6063843      3.959666 
1 1 1 -10 5  3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -10 5  4  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -10 5  5  f 28.474  2.2141 193.656   30.049  188.433   42.693  198.784   42.300  28.092  3.1871 28.855  3.0742 -0.7627068     4.428111 
1 1 1 -10 5  6  o 130.306 2.2921 4045.46   134.313 4082.18   232.992 4027.19   164.373 130.714 3.7380 129.897 2.6537 0.8171844      4.584161 
1 1 1 -10 5  7  o 133.087 2.3079 4206.10   138.149 4302.01   240.357 4158.79   168.821 134.177 3.7566 131.996 2.6822 2.180740       4.615848 
1 1 1 -10 5  8  o 155.318 2.0480 5760.03   151.679 5744.47   214.056 5775.72   214.960 155.108 2.8941 155.529 2.8984 -0.4210663     4.095945 
1 1 1 -10 5  9  o 114.064 1.7723 3105.83   96.393  3107.01   136.791 3104.68   135.853 114.085 2.5145 114.043 2.4982 0.4190826E-01  3.544501 
1 1 1 -10 5  10 o 56.391  1.6192 759.059   43.538  770.889   61.726  747.345   61.420  56.829  2.2778 55.954  2.3020 0.8752174      3.238451 
1 1 1 -10 5  11 o 127.292 1.8531 3869.90   112.481 3883.16   158.857 3856.57   159.288 127.511 2.6126 127.073 2.6288 0.4387436      3.706221 
1 1 1 -10 5  12 o 89.580  1.6601 1915.80   70.894  1983.35   100.984 1850.15   99.549  91.139  2.3236 88.022  2.3717 3.116486       3.320294 
1 1 1 -10 5  13 o 60.159  1.6261 863.638   46.620  821.965   65.018  907.738   66.884  58.666  2.3242 61.653  2.2750 -2.987144      3.252291 
1 1 1 -10 5  14 o 92.447  2.3885 2043.38   105.217 2139.98   152.053 1954.63   145.747 94.541  3.3728 90.353  3.3828 4.188004       4.776925 
1 1 1 -10 5  15 o 32.056  2.6581 246.536   40.616  255.985   57.778  237.306   57.106  32.665  3.7093 31.446  3.8084 1.219591       5.316271 
1 1 1 -10 5  16 o 59.098  1.6147 835.088   45.493  862.512   64.708  808.286   63.971  60.059  2.2594 58.137  2.3075 1.922222       3.229488 
1 1 1 -10 5  17 o 21.534  2.4040 113.774   23.564  84.809    32.564  145.614   34.142  18.430  3.8304 24.639  2.9059 -6.209072      4.807910 
1 1 1 -10 5  18 o 95.464  1.7087 2183.19   77.764  2245.75   111.352 2123.64   108.647 96.800  2.4124 94.129  2.4205 2.670128       3.417380 
1 1 1 -10 5  19 o 75.092  1.6384 1352.54   58.660  1338.58   83.317  1366.26   82.603  74.703  2.3389 75.480  2.2950 -0.7770081     3.276814 
1 1 1 -10 5  20 o 69.490  1.6255 1159.58   53.854  1144.58   76.524  1174.30   75.805  69.039  2.3244 69.941  2.2729 -0.9014587     3.251022 
1 1 1 -10 5  21 o 48.483  1.6774 565.800   38.773  558.634   55.091  572.834   54.579  48.173  2.3983 48.792  2.3458 -0.6185074     3.354780 
1 1 1 -10 5  22 o 85.068  1.6852 1747.68   68.356  1720.52   96.366  1775.18   96.976  84.398  2.3945 85.739  2.3719 -1.340462      3.370398 
1 1 1 -10 5  23 o 28.654  1.9966 201.066   27.243  206.188   37.871  195.574   39.218  29.056  2.7334 28.253  2.9110 0.8027172      3.993144 
1 1 1 -10 5  24 o 54.366  1.6620 723.322   43.076  718.120   60.148  728.799   61.721  54.179  2.3281 54.553  2.3726 -0.3746338     3.324075 
1 1 1 -10 5  25 o 18.840  2.5844 95.089    22.350  92.977    30.700  97.470    32.600  18.652  3.5819 19.027  3.7264 -0.3754501     5.168720 
1 1 1 -10 5  26 o 34.421  2.6792 305.366   43.976  305.366   43.976  0.0000    0.0000  34.421  2.6792 ?       ?      ?              ?        
1 1 1 -10 5  27 o 7.6191  2.4186 -7.0769   18.947  -26.0787  25.723  15.456    28.012  6.2244  2.9884 9.0138  3.8037 -2.789368      4.837213 
1 1 1 -10 6  1  f 13.717  3.2058 42.862    24.390  39.802    35.715  45.537    33.389  13.486  4.6155 13.948  4.4504 -0.4623985     6.411620 
1 1 1 -10 6  2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -10 6  3  f 179.007 2.2316 7653.15   190.483 7585.16   268.709 7721.82   270.063 178.207 3.1621 179.807 3.1498 -1.599457      4.463175 
1 1 1 -10 6  4  f 117.333 1.8070 3285.76   101.087 3210.76   142.328 3362.11   143.598 115.981 2.5735 118.685 2.5373 -2.703957      3.613952 
1 1 1 -10 6  5  o 50.487  1.6974 608.291   40.864  605.147   57.544  611.490   58.041  50.356  2.3965 50.619  2.4046 -0.2630577     3.394871 
1 1 1 -10 6  6  o 107.666 1.7502 2765.99   89.844  2710.99   125.965 2822.95   128.180 106.577 2.4786 108.756 2.4717 -2.178741      3.500361 
1 1 1 -10 6  7  f 165.027 2.1164 6502.78   166.537 6407.02   234.064 6600.96   237.003 163.797 2.9967 166.258 2.9894 -2.461197      4.232861 
1 1 1 -10 6  8  o 143.481 1.9634 4915.73   134.330 4916.31   189.663 4915.14   190.280 143.490 2.7719 143.472 2.7813 0.1785278E-01  3.926723 
1 1 1 -10 6  9  f 18.432  2.7515 84.360    24.265  124.912   34.744  45.748    33.903  22.864  3.1867 14.000  4.4863 8.863685       5.502935 
1 1 1 -10 6  10 o 130.800 1.8742 4085.57   116.888 4167.64   166.120 4005.09   164.500 132.102 2.6371 129.498 2.6639 2.603958       3.748466 
1 1 1 -10 6  11 o 77.730  1.6103 1442.72   59.678  1459.15   84.018  1425.99   84.781  78.178  2.2537 77.283  2.3006 0.8956299      3.220551 
1 1 1 -10 6  12 o 55.103  1.6300 725.198   42.815  746.593   60.556  703.812   60.543  55.917  2.2711 54.289  2.3387 1.628128       3.259955 
1 1 1 -10 6  13 o 106.282 1.7409 2698.55   88.230  2678.44   124.462 2718.87   125.093 105.883 2.4651 106.680 2.4591 -0.7967758     3.481879 
1 1 1 -10 6  14 o 57.477  2.3121 789.630   63.312  825.056   91.912  757.643   87.338  58.701  3.2836 56.254  3.2559 2.447224       4.624133 
1 1 1 -10 6  15 o 43.503  2.0519 445.301   40.726  427.495   50.247  479.398   69.532  42.280  2.4922 44.725  3.2602 -2.445305      4.103712 
1 1 1 -10 6  16 o 34.759  1.8592 290.768   30.613  254.421   43.536  326.318   43.056  32.589  2.8015 36.928  2.4451 -4.339317      3.718458 
1 1 1 -10 6  17 o 64.352  1.6132 991.268   49.500  1005.73   70.138  976.919   69.870  64.821  2.2691 63.883  2.2936 0.9378090      3.226402 
1 1 1 -10 6  18 f 129.818 1.8956 4044.52   117.327 4136.00   167.285 3955.95   164.600 131.265 2.6726 128.370 2.6889 2.894226       3.791178 
1 1 1 -10 6  19 o 51.277  1.6487 630.569   40.299  654.295   57.589  607.803   56.413  52.225  2.3125 50.330  2.3506 1.894756       3.297394 
1 1 1 -10 6  20 o 34.690  1.8478 290.875   30.432  266.386   43.745  313.841   42.362  33.251  2.7590 36.130  2.4588 -2.879219      3.695659 
1 1 1 -10 6  21 o 61.463  2.0355 932.373   56.163  972.999   69.576  856.395   95.149  63.586  2.2947 59.340  3.3626 4.245903       4.070934 
1 1 1 -10 6  22 o 41.570  2.4757 424.761   48.985  416.448   71.023  432.303   67.651  41.140  3.6203 42.000  3.3779 -0.8602180     4.951447 
1 1 1 -10 6  23 o 22.523  2.3018 125.667   24.662  133.997   34.656  117.121   35.103  23.314  3.1173 21.732  3.3874 1.582039       4.603509 
1 1 1 -10 6  24 o 11.123  2.8871 27.612    20.114  30.513    27.948  24.495    28.970  11.403  4.0695 10.843  4.0964 0.5602169      5.774178 
1 1 1 -10 6  25 o 9.8262  2.6161 16.193    17.896  -1.9168   24.383  37.341    26.349  7.7714  3.4140 11.881  3.9649 -4.109556      5.232215 
1 1 1 -10 6  26 o 16.979  2.8716 84.467    22.908  78.145    31.262  91.799    33.664  16.288  4.0437 17.669  4.0782 -1.381611      5.743143 
1 1 1 -10 7  1  o 64.007  2.3148 978.027   70.652  978.027   70.652  0.0000    0.0000  64.007  2.3148 ?       ?      ?              ?        
1 1 1 -10 7  2  o 97.697  2.4333 2278.58   113.360 2278.58   113.360 0.0000    0.0000  97.697  2.4333 ?       ?      ?              ?        
1 1 1 -10 7  3  o 134.470 2.7098 4317.58   173.759 4317.58   173.759 0.0000    0.0000  134.470 2.7098 ?       ?      ?              ?        
1 1 1 -10 7  4  o 52.924  2.0981 686.266   49.737  616.260   84.233  723.739   61.627  50.781  3.4786 55.066  2.3469 -4.285141      4.196259 
1 1 1 -10 7  5  o 20.442  3.2536 103.979   30.232  102.680   49.271  104.763   38.287  20.309  5.0961 20.575  4.0466 -0.2664909     6.507297 
1 1 1 -10 7  6  o 79.447  2.0140 1509.89   71.985  1499.33   124.269 1515.23   88.311  79.217  3.2897 79.678  2.3243 -0.4604568     4.028002 
1 1 1 -10 7  7  o 168.934 2.1467 6816.33   172.914 6928.57   245.827 6706.42   243.269 170.311 3.0269 167.557 3.0447 2.754364       4.293311 
1 1 1 -10 7  8  o 124.814 1.8400 3719.15   109.502 3647.47   153.782 3792.88   155.960 123.594 2.6093 126.035 2.5950 -2.440392      3.680041 
1 1 1 -10 7  9  o 70.362  1.6025 1181.76   53.764  1188.67   76.545  1175.04   75.531  70.565  2.2748 70.160  2.2577 0.4051895      3.204967 
1 1 1 -10 7  10 o 56.232  1.6113 754.811   43.192  729.111   60.712  781.148   61.461  55.262  2.3039 57.202  2.2532 -1.939720      3.222580 
1 1 1 -10 7  11 o 21.824  2.3130 113.959   24.056  116.601   33.705  111.216   34.345  22.083  3.2008 21.564  3.3400 0.5186710      4.626042 
1 1 1 -10 7  12 o 90.091  1.6575 1938.04   71.193  1995.34   101.433 1882.40   99.948  91.404  2.3272 88.778  2.3610 2.626617       3.315095 
1 1 1 -10 7  13 o 88.545  1.6688 1873.05   70.461  1872.56   99.646  1873.54   99.646  88.534  2.3603 88.557  2.3597 -0.2321625E-01 3.337558 
1 1 1 -10 7  14 o 14.781  3.3645 50.250    26.231  47.498    32.950  55.012    43.345  14.117  4.4105 15.444  5.0821 -1.326622      6.729025 
1 1 1 -10 7  15 o 21.782  2.8454 110.714   27.116  101.158   32.575  132.278   48.936  20.538  3.3262 23.025  4.6177 -2.487444      5.690881 
1 1 1 -10 7  16 o 94.371  2.0674 2101.98   87.664  2038.73   106.582 2234.25   154.133 92.293  2.4218 96.448  3.3514 -4.155357      4.134790 
1 1 1 -10 7  17 o 37.677  2.1538 336.809   36.701  328.045   44.968  354.294   63.514  36.994  2.5491 38.359  3.4723 -1.364788      4.307532 
1 1 1 -10 7  18 o 48.759  1.6540 569.830   38.451  585.199   54.815  554.940   53.951  49.407  2.3266 48.110  2.3517 1.297142       3.308101 
1 1 1 -10 7  19 o 30.430  1.9182 222.595   27.766  244.583   39.893  201.934   38.669  31.896  2.6229 28.965  2.7997 2.930668       3.836375 
1 1 1 -10 7  20 o 89.027  2.0699 1887.63   82.731  1990.43   145.346 1838.36   100.621 90.618  3.3636 87.436  2.4133 3.182518       4.139829 
1 1 1 -10 7  21 o 64.915  1.6412 1015.00   50.803  1008.86   71.623  1021.22   72.070  64.717  2.3209 65.112  2.3212 -0.3950806     3.282441 
1 1 1 -10 7  22 o 37.568  2.5163 344.892   44.727  410.770   66.301  289.874   60.591  40.886  3.4006 34.250  3.7099 6.636326       5.032652 
1 1 1 -10 7  23 o 20.275  2.4547 103.552   23.206  112.640   33.743  95.396    31.965  21.293  3.3232 19.258  3.6137 2.035753       4.909380 
1 1 1 -10 7  24 o 46.457  1.6725 530.857   37.045  526.982   52.735  534.632   52.050  46.274  2.3899 46.639  2.3404 -0.3644600     3.345032 
1 1 1 -10 7  25 o 10.643  2.8100 26.401    19.508  33.986    26.230  17.013    29.181  11.414  3.9530 9.8716  3.9948 1.542637       5.620058 
1 1 1 -10 7  26 o 24.710  2.2348 165.108   26.205  178.116   36.607  151.436   37.529  25.882  2.9661 23.539  3.3435 2.343796       4.469556 
1 1 1 -10 8  1  o 51.600  1.6696 635.725   41.080  634.088   58.317  637.338   57.878  51.534  2.3731 51.666  2.3492 -0.1326637     3.339253 
1 1 1 -10 8  2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -10 8  3  o 54.280  2.4309 703.426   62.919  703.426   62.919  0.0000    0.0000  54.280  2.4309 ?       ?      ?              ?        
1 1 1 -10 8  4  o 80.220  1.6402 1535.54   62.727  1581.14   89.640  1491.77   87.808  81.387  2.3097 79.053  2.3293 2.334358       3.280364 
1 1 1 -10 8  5  o 45.489  1.7266 494.067   37.435  513.508   53.119  474.886   52.764  46.379  2.4018 44.599  2.4810 1.780098       3.453148 
1 1 1 -10 8  6  o 77.732  1.6400 1442.25   60.784  1415.96   85.638  1468.94   86.287  77.018  2.3318 78.446  2.3067 -1.428429      3.279999 
1 1 1 -10 8  7  o 33.831  1.8829 273.326   30.375  273.216   42.827  273.437   43.087  33.824  2.6552 33.837  2.6703 -0.1334381E-01 3.765764 
1 1 1 -10 8  8  o 106.468 2.4594 2706.59   124.863 2706.59   124.863 0.0000    0.0000  106.468 2.4594 ?       ?      ?              ?        
1 1 1 -10 8  9  f 42.772  1.7352 437.099   35.370  452.162   49.839  421.815   50.204  43.516  2.4018 42.028  2.5051 1.488411       3.470439 
1 1 1 -10 8  10 o 162.860 2.5608 6222.50   186.197 6005.63   224.739 6697.21   332.500 158.518 2.9732 167.202 4.1703 -8.683502      5.121644 
1 1 1 -10 8  11 o 86.695  2.0019 1761.00   77.841  1696.21   94.323  1899.36   137.832 84.276  2.3471 89.113  3.2436 -4.837227      4.003717 
1 1 1 -10 8  12 o 26.596  2.7360 176.956   31.306  157.924   53.920  186.635   38.451  25.253  4.6490 27.939  2.8861 -2.685881      5.472037 
1 1 1 -10 8  13 o 104.868 2.1442 2634.82   100.851 2621.85   175.211 2641.25   123.329 104.610 3.5124 105.126 2.4602 -0.5161438     4.288333 
1 1 1 -10 8  14 o 34.231  2.3249 280.398   35.471  281.994   62.535  279.641   43.071  34.272  3.8265 34.190  2.6418 0.8133316E-01  4.649883 
1 1 1 -10 8  15 o 64.500  1.6180 994.898   49.761  1007.70   70.547  982.223   70.200  64.913  2.2791 64.086  2.2972 0.8272705      3.235927 
1 1 1 -10 8  16 o 128.138 1.8814 3934.22   114.952 3994.63   163.518 3875.19   161.632 129.111 2.6559 127.164 2.6655 1.947250       3.762837 
1 1 1 -10 8  17 o 75.080  1.6328 1350.11   58.444  1312.52   82.092  1388.75   83.226  74.018  2.3259 76.142  2.2922 -2.124199      3.265544 
1 1 1 -10 8  18 o 29.920  1.9333 215.612   27.521  201.949   39.291  228.771   38.559  28.977  2.8435 30.862  2.6201 -1.884531      3.866610 
1 1 1 -10 8  19 o 22.507  2.2977 122.390   24.653  123.301   35.336  121.525   34.412  22.586  3.2810 22.428  3.2176 0.1574059      4.595396 
1 1 1 -10 8  20 o 65.605  2.0367 1056.06   59.857  989.824   102.458 1090.39   73.752  63.864  3.3644 67.346  2.2966 -3.482349      4.073494 
1 1 1 -10 8  21 o 58.761  1.6577 832.703   46.445  823.217   65.698  842.179   65.669  58.423  2.3583 59.100  2.3302 -0.6770248     3.315305 
1 1 1 -10 8  22 o 10.883  2.9630 8.0541    25.899  -44.2636  40.090  45.528    33.929  8.1437  3.8594 13.623  4.4970 -5.479334      5.926003 
1 1 1 -10 8  23 o 41.111  1.7261 412.658   33.815  392.213   47.124  434.358   48.550  40.051  2.4675 42.170  2.4143 -2.119263      3.452162 
1 1 1 -10 8  24 o 38.724  1.7541 370.877   32.342  343.815   45.063  399.626   46.446  37.236  2.5379 40.213  2.4221 -2.977730      3.508252 
1 1 1 -10 8  25 o 37.950  1.8542 366.265   33.484  345.101   47.752  386.738   46.966  36.780  2.7227 39.121  2.5176 -2.341557      3.708311 
1 1 1 -10 8  26 o 20.185  2.7922 120.755   25.909  115.573   36.577  125.974   36.706  19.648  4.0389 20.723  3.8565 -1.074657      5.584409 
1 1 1 -10 9  1  o 108.571 2.4737 2815.16   128.068 2815.16   128.068 0.0000    0.0000  108.571 2.4737 ?       ?      ?              ?        
1 1 1 -10 9  2  o 132.831 2.6899 4214.67   170.382 4214.67   170.382 0.0000    0.0000  132.831 2.6899 ?       ?      ?              ?        
1 1 1 -10 9  3  o 68.670  2.0232 1138.26   62.679  1163.77   77.504  1090.05   106.564 69.817  2.3280 67.523  3.3096 2.294060       4.046363 
1 1 1 -10 9  4  o 99.750  2.1362 2440.17   95.507  2577.01   118.473 2186.19   161.407 103.891 2.3914 95.610  3.5403 8.281319       4.272315 
1 1 1 -10 9  5  o 60.145  1.9919 866.857   53.825  872.328   65.991  855.986   93.029  60.449  2.2894 59.841  3.2602 0.6080513      3.983728 
1 1 1 -10 9  6  o 123.033 2.5841 3614.96   151.604 3614.96   151.604 0.0000    0.0000  123.033 2.5841 ?       ?      ?              ?        
1 1 1 -10 9  7  o 70.446  1.6310 1187.15   54.506  1339.98   77.708  1039.13   76.474  74.923  2.1751 65.969  2.4311 8.954285       3.262040 
1 1 1 -10 9  8  o 159.651 2.0808 6089.37   158.387 5952.97   222.194 6230.29   225.836 157.833 2.9523 161.469 2.9331 -3.636902      4.161573 
1 1 1 -10 9  9  o 96.871  1.6851 2240.86   77.838  2234.33   109.936 2247.42   110.225 96.729  2.3834 97.012  2.3827 -0.2829895     3.370170 
1 1 1 -10 9  10 o 63.007  1.5967 947.886   47.972  938.840   67.509  957.114   68.183  62.703  2.2578 63.311  2.2585 -0.6072807     3.193497 
1 1 1 -10 9  11 o 32.497  1.8987 252.215   29.346  228.067   40.856  277.952   42.179  30.889  2.7737 34.106  2.5935 -3.216644      3.797344 
1 1 1 -10 9  12 o 79.819  1.6236 1522.13   61.788  1493.32   87.327  1551.01   87.436  79.061  2.3164 80.577  2.2756 -1.515625      3.247149 
1 1 1 -10 9  13 o 68.985  2.2815 1142.69   74.858  1066.80   107.045 1215.34   104.724 66.724  3.3644 71.246  3.0825 -4.522568      4.562979 
1 1 1 -10 9  14 o 77.938  1.6280 1452.18   60.500  1430.95   85.054  1473.93   86.074  77.361  2.3056 78.515  2.2990 -1.153793      3.255974 
1 1 1 -10 9  15 o 39.807  1.7448 378.850   33.085  404.146   47.606  355.219   46.013  41.093  2.4295 38.521  2.5050 2.572254       3.489619 
1 1 1 -10 9  16 f 70.392  1.9782 1182.63   62.942  1207.93   108.319 1169.72   77.338  70.890  3.2044 69.894  2.3204 0.9956055      3.956307 
1 1 1 -10 9  17 o 56.940  1.6335 777.016   44.352  780.212   62.616  773.798   62.830  57.058  2.3014 56.821  2.3188 0.2372360      3.267010 
1 1 1 -10 9  18 o 10.761  2.8958 17.929    21.035  31.014    30.505  6.0672    29.044  12.042  4.2565 9.4808  3.9274 2.560883       5.791597 
1 1 1 -10 9  19 o 85.167  1.6704 1742.56   67.838  1758.68   96.228  1726.63   95.649  85.559  2.3586 84.774  2.3661 0.7852020      3.340893 
1 1 1 -10 9  20 o 57.571  2.3666 805.333   64.954  782.028   91.258  829.262   92.471  56.718  3.3742 58.424  3.3192 -1.705906      4.733121 
1 1 1 -10 9  21 o 33.427  1.9210 271.512   30.552  256.371   43.771  285.896   42.663  32.493  2.8250 34.360  2.6039 -1.866894      3.841950 
1 1 1 -10 9  22 o 27.623  2.9519 197.739   37.110  166.219   54.853  224.342   50.393  25.167  4.7447 30.080  3.5133 -4.912615      5.903862 
1 1 1 -10 9  23 o 38.524  2.1636 370.789   37.649  364.360   63.993  374.191   46.560  37.999  3.5317 39.049  2.5005 -1.049938      4.327240 
1 1 1 -10 9  24 o 33.639  2.3771 306.720   34.951  240.521   58.348  343.764   43.647  30.080  4.0678 37.197  2.4607 -7.116856      4.754197 
1 1 1 -10 9  25 o 11.110  3.0854 27.625    22.793  37.824    39.426  22.504    27.934  12.105  4.7250 10.116  3.9691 1.989035       6.170840 
1 1 1 -10 9  26 o 31.387  2.4623 281.605   34.589  270.780   58.425  287.446   42.920  29.956  4.0901 32.817  2.7426 -2.861374      4.924502 
1 1 1 -10 10 1  o 68.665  3.1337 1127.47   102.605 0.0000    0.0000  1127.47   102.605 ?       ?      68.665  3.1337 ?              ?        
1 1 1 -10 10 2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -10 10 3  o 64.647  2.3511 997.951   72.477  997.951   72.477  0.0000    0.0000  64.647  2.3511 ?       ?      ?              ?        
1 1 1 -10 10 4  o 94.973  2.3912 2153.87   108.294 2153.87   108.294 0.0000    0.0000  94.973  2.3912 ?       ?      ?              ?        
1 1 1 -10 10 5  o 147.286 1.9908 5182.94   139.816 5137.19   197.228 5229.15   198.234 146.632 2.8207 147.939 2.8100 -1.307831      3.981553 
1 1 1 -10 10 6  o 68.781  2.2785 1129.52   74.731  1129.52   74.731  0.0000    0.0000  68.781  2.2785 ?       ?      ?              ?        
1 1 1 -10 10 7  o 94.939  1.6780 2152.48   75.957  2183.61   107.351 2121.27   107.487 95.627  2.3542 94.250  2.3916 1.377113       3.355919 
1 1 1 -10 10 8  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -10 10 9  o 82.563  1.6293 1627.93   64.139  1657.60   90.878  1598.48   90.536  83.314  2.2875 81.813  2.3207 1.501015       3.258550 
1 1 1 -10 10 10 o 100.893 1.6977 2430.01   81.647  2345.23   113.902 2519.62   117.098 99.083  2.4107 102.702 2.3910 -3.619461      3.395406 
1 1 1 -10 10 11 o 68.516  1.5933 1120.61   52.039  1083.20   72.554  1160.24   74.680  67.339  2.2595 69.694  2.2471 -2.354469      3.186688 
1 1 1 -10 10 12 o 75.484  2.2848 1361.52   82.239  0.0000    0.0000  1361.52   82.239  ?       ?      75.484  2.2848 ?              ?        
1 1 1 -10 10 13 o 40.563  2.4025 394.670   46.431  391.855   66.934  397.281   64.461  40.418  3.4729 40.707  3.3208 -0.2893639     4.805065 
1 1 1 -10 10 14 o 34.204  1.8745 281.117   30.334  238.893   42.594  324.572   43.210  31.578  2.8286 36.829  2.4604 -5.251123      3.748993 
1 1 1 -10 10 15 f 83.378  2.3132 1663.95   91.969  1663.95   91.969  0.0000    0.0000  83.378  2.3132 ?       ?      ?              ?        
1 1 1 -10 10 16 o 19.581  3.5726 97.182    33.574  101.710   45.885  91.966    49.257  20.055  4.8509 19.106  5.2463 0.9494247      7.145290 
1 1 1 -10 10 17 o 32.386  1.8907 252.393   29.139  235.358   41.390  269.133   41.031  31.292  2.7738 33.481  2.5700 -2.189085      3.781419 
1 1 1 -10 10 18 o 29.547  1.9794 210.142   27.857  210.962   40.391  209.398   38.470  29.595  2.8621 29.498  2.7349 0.9698105E-01  3.958719 
1 1 1 -10 10 19 o 48.954  1.6750 576.051   39.086  580.384   56.114  571.967   54.475  49.128  2.3953 48.779  2.3419 0.3484039      3.349963 
1 1 1 -10 10 20 o 61.028  2.3658 907.278   68.816  937.690   97.279  876.813   97.362  62.075  3.2864 59.982  3.4040 2.092999       4.731558 
1 1 1 -10 10 21 o 53.705  1.6720 697.676   42.818  700.642   60.387  694.677   60.722  53.823  2.3528 53.586  2.3764 0.2372742      3.344087 
1 1 1 -10 10 22 o 28.269  2.8673 201.678   38.458  205.072   57.482  198.927   51.744  28.408  4.2434 28.130  3.8575 0.2777061      5.734688 
1 1 1 -10 10 23 o 33.333  1.9346 274.908   30.625  242.914   42.390  309.838   44.292  31.256  2.8441 35.409  2.6232 -4.152857      3.869116 
1 1 1 -10 10 24 o 24.197  2.2580 151.347   25.914  165.960   36.346  136.238   36.959  25.501  2.9889 22.893  3.3855 2.608019       4.516078 
1 1 1 -10 10 25 o 29.571  3.2506 262.236   44.416  277.463   60.978  245.026   64.827  31.139  4.1066 28.004  5.0400 3.135685       6.501207 
1 1 1 -10 10 26 o 30.261  2.0307 250.266   29.274  263.274   41.616  237.526   41.187  31.131  2.8034 29.392  2.9386 1.738552       4.061384 
1 1 1 -10 11 1  o 76.504  2.3010 1397.96   83.943  1397.96   83.943  0.0000    0.0000  76.504  2.3010 ?       ?      ?              ?        
1 1 1 -10 11 2  o 78.723  1.6219 1479.80   60.876  1494.94   87.033  1465.29   85.179  79.117  2.3069 78.330  2.2805 0.7872086      3.243843 
1 1 1 -10 11 3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -10 11 4  o 87.912  1.6607 1845.07   69.480  1691.30   97.044  2006.80   99.523  84.151  2.4184 91.673  2.2767 -7.522507      3.321437 
1 1 1 -10 11 5  o 52.255  1.6482 652.237   41.062  661.943   57.757  642.318   58.388  52.650  2.3005 51.861  2.3610 0.7884636      3.296483 
1 1 1 -10 11 6  o 95.503  1.6856 2177.66   76.750  2132.62   107.494 2224.49   109.620 94.496  2.3855 96.510  2.3820 -2.013985      3.371142 
1 1 1 -10 11 7  o 36.906  2.1911 306.938   36.185  275.497   43.264  380.140   66.014  33.955  2.6720 39.856  3.4734 -5.900723      4.382255 
1 1 1 -10 11 8  o 78.548  1.9838 1485.96   70.024  1509.02   86.079  1440.85   120.400 79.490  2.2709 77.606  3.2535 1.883507       3.967662 
1 1 1 -10 11 9  o 65.601  1.9091 1003.96   56.563  955.404   68.862  1104.64   99.167  63.245  2.2833 67.957  3.0602 -4.712109      3.818177 
1 1 1 -10 11 10 o 16.099  2.4805 64.478    21.747  119.864   30.287  5.5283    31.246  22.388  2.8370 9.8111  4.0697 12.57668       4.960919 
1 1 1 -10 11 11 o 55.390  1.5953 734.148   42.075  767.588   58.926  699.364   60.098  56.683  2.1801 54.097  2.3297 2.585377       3.190678 
1 1 1 -10 11 12 o 126.230 1.8520 3811.68   111.472 3789.15   157.060 3834.54   158.236 125.854 2.6171 126.605 2.6210 -0.7509842     3.703906 
1 1 1 -10 11 13 o 52.883  2.2814 671.486   57.429  656.834   83.174  684.835   79.391  52.320  3.3338 53.445  3.1152 -1.125053      4.562714 
1 1 1 -10 11 14 o 100.776 1.7168 2431.14   82.499  2427.20   116.435 2435.12   116.910 100.695 2.4249 100.858 2.4308 -0.1633072     3.433537 
1 1 1 -10 11 15 o 41.073  1.7020 403.927   33.324  390.603   46.581  417.894   47.693  40.379  2.4192 41.768  2.3946 -1.388802      3.403922 
1 1 1 -10 11 16 o 27.408  2.8146 182.986   36.541  195.652   50.099  168.589   53.413  28.457  3.6920 26.359  4.2494 2.097631       5.629197 
1 1 1 -10 11 17 o 89.102  1.6801 1904.64   71.368  1849.66   100.036 1961.62   101.848 87.790  2.3896 90.414  2.3623 -2.624771      3.360166 
1 1 1 -10 11 18 o 54.163  1.6627 705.012   42.884  659.589   60.381  751.247   60.918  52.391  2.4169 55.936  2.2839 -3.545250      3.325304 
1 1 1 -10 11 19 o 57.322  1.6458 790.451   44.984  789.544   63.841  791.344   63.396  57.287  2.3370 57.356  2.3179 -0.6943893E-01 3.291547 
1 1 1 -10 11 20 o 62.933  2.0293 957.149   57.325  949.340   70.022  973.019   99.821  62.730  2.3409 63.136  3.3156 -0.4063416     4.058668 
1 1 1 -10 11 21 o 29.010  2.0360 206.646   27.822  168.933   39.022  245.642   39.680  26.243  3.1183 31.776  2.6187 -5.533655      4.072025 
1 1 1 -10 11 22 o 47.775  2.4223 570.972   55.108  570.221   79.977  571.652   76.041  47.684  3.5173 47.866  3.3315 -0.1812096     4.844612 
1 1 1 -10 11 23 o 9.5665  2.7136 13.885    19.008  20.421    27.075  7.5325    26.692  10.186  3.9323 8.9471  3.7405 1.238779       5.427140 
1 1 1 -10 11 24 o 29.684  1.9701 224.815   27.876  224.508   38.879  225.140   39.990  29.691  2.7460 29.677  2.8258 0.1400185E-01  3.940286 
1 1 1 -10 11 25 o 13.147  3.4748 44.656    30.303  14.817    38.458  93.523    49.216  10.043  4.3515 16.251  5.4186 -6.207037      6.949584 
1 1 1 -10 12 1  o 48.434  1.6490 561.169   38.040  538.074   54.325  583.387   53.284  47.452  2.4008 49.416  2.2612 -1.963955      3.298047 
1 1 1 -10 12 2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -10 12 3  o 49.709  1.6418 589.620   38.833  599.450   57.032  581.124   53.023  50.092  2.3876 49.326  2.2543 0.7663612      3.283677 
1 1 1 -10 12 4  o 44.533  2.4131 473.772   51.243  473.772   51.243  0.0000    0.0000  44.533  2.4131 ?       ?      ?              ?        
1 1 1 -10 12 5  o 20.603  2.5220 104.281   23.989  89.077    34.397  118.678   33.472  18.932  3.9384 22.273  3.1514 -3.341412      5.044070 
1 1 1 -10 12 6  o 59.941  2.2487 858.122   64.275  858.122   64.275  0.0000    0.0000  59.941  2.2487 ?       ?      ?              ?        
1 1 1 -10 12 7  o 40.839  2.4208 398.459   47.143  0.0000    0.0000  398.459   47.143  ?       ?      40.839  2.4208 ?              ?        
1 1 1 -10 12 8  o 137.173 2.7193 4498.51   177.873 4498.51   177.873 0.0000    0.0000  137.173 2.7193 ?       ?      ?              ?        
1 1 1 -10 12 9  o 55.982  1.6171 749.635   43.050  818.753   61.194  681.913   60.573  58.545  2.1920 53.420  2.3779 5.124832       3.234103 
1 1 1 -10 12 10 o 93.665  1.6670 2096.16   74.425  2015.27   104.330 2179.99   106.201 91.823  2.3827 95.507  2.3319 -3.683853      3.333955 
1 1 1 -10 12 11 o 79.779  1.6118 1521.15   61.313  1494.51   86.127  1548.53   87.305  79.070  2.2842 80.487  2.2747 -1.417175      3.223688 
1 1 1 -10 12 12 o 51.037  1.6191 623.651   39.313  572.818   55.438  675.074   55.758  48.937  2.3757 53.138  2.2005 -4.200809      3.238229 
1 1 1 -10 12 13 o 33.950  2.1762 278.009   34.053  282.491   43.160  270.616   55.427  34.342  2.6355 33.557  3.4638 0.7853889      4.352480 
1 1 1 -10 12 14 o 50.378  1.6304 607.560   39.146  581.751   55.009  634.041   55.721  49.291  2.3404 51.465  2.2705 -2.173992      3.260771 
1 1 1 -10 12 15 o 33.042  1.8388 261.766   28.962  253.189   40.404  270.831   41.536  32.485  2.6083 33.599  2.5925 -1.113953      3.677530 
1 1 1 -10 12 16 o 40.176  2.5296 392.660   48.146  426.226   66.509  355.704   69.786  42.030  3.3185 38.323  3.8188 3.707584       5.059235 
1 1 1 -10 12 17 o 36.496  2.2607 324.532   36.970  330.372   45.381  313.006   63.751  37.071  2.5672 35.921  3.7218 1.149944       4.521324 
1 1 1 -10 12 18 o 17.148  3.3915 74.772    27.211  77.107    32.189  68.925    50.933  17.446  3.9599 16.849  5.5072 0.5974808      6.783080 
1 1 1 -10 12 19 o 31.154  2.4116 242.633   32.759  252.869   39.598  220.431   58.315  32.367  2.5655 29.941  4.0844 2.426004       4.823285 
1 1 1 -10 12 20 o 52.121  2.0660 651.019   48.013  632.479   58.011  691.340   85.548  51.145  2.3786 53.097  3.3788 -1.952202      4.132053 
1 1 1 -10 12 21 o 45.912  1.7115 511.708   37.402  469.940   51.782  557.269   54.082  43.938  2.4715 47.887  2.3684 -3.948807      3.423078 
1 1 1 -10 12 22 o 37.957  2.2454 367.917   37.867  383.676   46.566  337.153   65.063  39.533  2.4702 36.381  3.7504 3.151840       4.490788 
1 1 1 -10 12 23 o 37.481  1.8073 350.452   32.297  353.991   45.425  346.834   45.927  37.691  2.5275 37.271  2.5841 0.4194756      3.614656 
1 1 1 -10 12 24 o 22.302  2.3587 132.377   25.020  121.039   34.999  144.227   35.781  21.241  3.4554 23.364  3.2116 -2.123131      4.717471 
1 1 1 -10 12 25 o 12.384  3.2080 49.229    24.374  52.746    28.857  40.474    45.529  12.974  4.1371 11.794  4.9040 1.179971       6.416033 
1 1 1 -10 13 1  f 76.161  1.6169 1386.02   58.715  1409.72   83.792  1363.15   82.300  76.801  2.2880 75.522  2.2853 1.278931       3.233800 
1 1 1 -10 13 2  o 126.953 2.6286 3854.07   159.127 3854.07   159.127 0.0000    0.0000  126.953 2.6286 ?       ?      ?              ?        
1 1 1 -10 13 3  f 48.923  1.6417 572.919   38.214  553.300   55.321  590.825   52.850  48.116  2.4111 49.730  2.2287 -1.613419      3.283364 
1 1 1 -10 13 4  o 35.537  1.7794 304.037   29.935  272.015   43.346  333.235   41.391  33.729  2.6951 37.345  2.3243 -3.616722      3.558885 
1 1 1 -10 13 5  o 48.857  1.6311 570.798   37.967  552.232   54.209  588.672   53.191  48.074  2.3647 49.640  2.2471 -1.566021      3.262133 
1 1 1 -10 13 6  o 42.321  1.6872 427.409   34.008  399.108   47.222  457.903   49.018  40.866  2.4233 43.776  2.3482 -2.909851      3.374378 
1 1 1 -10 13 7  o 45.474  1.6538 494.103   35.860  489.918   50.378  498.401   51.056  45.279  2.3332 45.669  2.3444 -0.3898811     3.307600 
1 1 1 -10 13 8  o 84.206  2.3105 1694.52   92.777  1694.52   92.777  0.0000    0.0000  84.206  2.3105 ?       ?      ?              ?        
1 1 1 -10 13 9  o 68.401  1.6025 1117.44   52.196  1037.82   72.820  1201.57   74.853  65.893  2.3176 70.909  2.2138 -5.015976      3.204963 
1 1 1 -10 13 10 o 50.195  1.6031 602.331   38.370  604.177   54.194  600.475   54.332  50.273  2.2607 50.118  2.2735 0.1549873      3.206112 
1 1 1 -10 13 11 o 90.922  1.6541 1977.32   71.707  2012.55   101.573 1942.31   101.247 91.731  2.3221 90.112  2.3562 1.619080       3.308155 
1 1 1 -10 13 12 o 48.702  2.0399 579.953   44.155  536.502   76.530  601.633   54.060  47.256  3.3962 50.148  2.2607 -2.892509      4.079837 
1 1 1 -10 13 13 o 44.317  1.6587 470.176   35.004  437.730   49.022  503.928   49.999  42.753  2.4046 45.882  2.2853 -3.128815      3.317317 
1 1 1 -10 13 14 f 66.923  1.6058 1072.98   51.204  1018.41   72.090  1128.55   72.741  65.199  2.3187 68.647  2.2221 -3.448631      3.211622 
1 1 1 -10 13 15 o 42.814  1.6824 439.625   34.338  425.863   48.392  453.582   48.733  42.136  2.4085 43.492  2.3498 -1.355923      3.364858 
1 1 1 -10 13 16 o 65.276  2.2922 1028.27   71.328  1008.78   99.429  1048.94   102.382 64.643  3.2256 65.910  3.2576 -1.266129      4.584328 
1 1 1 -10 13 17 o 34.681  1.8009 289.367   29.780  290.026   41.871  288.691   42.364  34.723  2.5288 34.639  2.5648 0.8438492E-01  3.601800 
1 1 1 -10 13 18 o 77.990  1.6444 1463.12   61.131  1408.31   85.773  1519.70   87.148  76.499  2.3513 79.482  2.2994 -2.983810      3.288735 
1 1 1 -10 13 19 f 54.108  1.6545 706.768   42.634  663.902   60.152  750.040   60.436  52.440  2.4055 55.776  2.2723 -3.335461      3.309047 
1 1 1 -10 13 20 o 19.065  2.6121 92.679    23.107  103.143   31.634  80.709    33.834  20.488  3.2379 17.642  4.0998 2.845905       5.224247 
1 1 1 -10 13 21 o 27.669  2.0469 189.025   26.949  176.705   38.337  201.061   37.890  26.741  3.0065 28.598  2.7785 -1.856852      4.093749 
1 1 1 -10 13 22 o 18.091  3.0254 86.700    24.928  79.739    31.138  99.122    41.600  17.266  3.8769 18.916  4.6457 -1.650087      6.050867 
1 1 1 -10 13 23 o 7.5453  2.3827 -7.2577   17.800  2.9595    24.976  -17.8042  25.375  8.2111  3.5322 6.8794  3.1989 1.331720       4.765470 
1 1 1 -10 13 24 o 18.881  2.7185 102.110   23.633  90.014    32.491  115.699   34.439  17.556  3.9737 20.206  3.7110 -2.650311      5.437059 
1 1 1 -10 14 1  o 67.063  1.5978 1075.77   51.072  1044.02   72.484  1107.08   71.972  66.076  2.3004 68.050  2.2180 -1.973564      3.195536 
1 1 1 -10 14 2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -10 14 3  o 39.407  2.4925 371.381   46.838  371.381   46.838  0.0000    0.0000  39.407  2.4925 ?       ?      ?              ?        
1 1 1 -10 14 4  o 77.323  1.6017 1429.66   59.027  1383.77   83.774  1474.90   83.184  76.087  2.3090 78.560  2.2205 -2.472916      3.203450 
1 1 1 -10 14 5  o 36.356  1.7643 316.164   30.577  310.250   43.529  321.923   42.960  36.019  2.5344 36.693  2.4552 -0.6746864     3.528638 
1 1 1 -10 14 6  o 65.841  2.2149 1035.99   69.541  1035.99   69.541  0.0000    0.0000  65.841  2.2149 ?       ?      ?              ?        
1 1 1 -10 14 7  o 59.464  2.2401 845.141   63.519  845.141   63.519  0.0000    0.0000  59.464  2.2401 ?       ?      ?              ?        
1 1 1 -10 14 8  o 115.018 2.5200 3164.55   138.214 3164.55   138.214 0.0000    0.0000  115.018 2.5200 ?       ?      ?              ?        
1 1 1 -10 14 9  f 77.709  1.6145 1443.77   59.822  1422.29   84.047  1465.83   85.166  77.123  2.2854 78.295  2.2811 -1.172173      3.229012 
1 1 1 -10 14 10 o 26.305  1.9580 165.851   24.546  171.400   34.584  160.218   34.845  26.752  2.7110 25.859  2.8258 0.8923569      3.916009 
1 1 1 -10 14 11 o 116.813 1.7931 3266.99   99.867  3197.24   140.098 3339.03   142.395 115.545 2.5427 118.082 2.5289 -2.537064      3.586198 
1 1 1 -10 14 12 o 69.993  2.2777 1177.62   76.014  1160.67   107.666 1194.47   107.335 69.486  3.2494 70.501  3.1928 -1.014496      4.555461 
1 1 1 -10 14 13 o 98.892  1.7082 2343.80   80.547  2388.60   114.265 2299.55   113.558 99.835  2.4002 97.950  2.4313 1.885078       3.416457 
1 1 1 -10 14 14 o 40.454  1.7006 392.489   32.805  389.413   46.326  395.583   46.461  40.294  2.4110 40.613  2.3991 -0.3191719     3.401248 
1 1 1 -10 14 15 o 52.883  1.6500 670.890   41.600  650.497   58.410  691.883   59.261  52.065  2.3526 53.702  2.3142 -1.636307      3.300075 
1 1 1 -10 14 16 o 51.714  2.2896 644.448   56.289  577.545   77.451  719.345   81.948  48.859  3.3243 54.569  3.1493 -5.709660      4.579156 
1 1 1 -10 14 17 o 8.4041  2.5238 -0.2003   17.883  -8.6957   25.505  8.0141    25.080  7.7584  3.4460 9.0498  3.6882 -1.291408      5.047601 
1 1 1 -10 14 18 o 51.577  1.6497 641.082   40.569  629.974   57.414  652.158   57.332  51.125  2.3550 52.028  2.3109 -0.9027863     3.299456 
1 1 1 -10 14 19 f 37.385  2.1865 341.987   36.511  339.635   63.754  343.135   44.537  37.130  3.6008 37.640  2.4813 -0.5103760     4.372996 
1 1 1 -10 14 20 o 27.941  1.9550 191.462   25.970  175.381   36.817  207.386   36.637  26.738  2.8876 29.144  2.6362 -2.405714      3.909957 
1 1 1 -10 14 21 o 21.828  2.2286 118.967   23.187  114.243   32.467  123.884   33.126  21.375  3.1853 22.281  3.1179 -0.9053230     4.457251 
1 1 1 -10 14 22 o 23.097  2.1967 135.441   24.171  127.514   33.681  143.857   34.707  22.377  3.1564 23.816  3.0562 -1.438206      4.393493 
1 1 1 -10 14 23 o 10.841  2.8922 28.719    20.411  29.176    28.493  28.237    29.251  10.867  4.0714 10.815  4.1088 0.5209446E-01  5.784401 
1 1 1 -10 14 24 o 18.214  2.7194 98.030    22.878  95.555    32.480  100.466   32.231  17.918  3.9112 18.511  3.7792 -0.5937309     5.438717 
1 1 1 -10 15 1  o 21.538  2.4084 112.912   23.855  138.254   34.811  90.473    32.756  24.007  3.0408 19.070  3.7358 4.937420       4.816898 
1 1 1 -10 15 2  o 68.532  2.2699 1123.36   74.180  1123.36   74.180  0.0000    0.0000  68.532  2.2699 ?       ?      ?              ?        
1 1 1 -10 15 3  o 35.566  1.7618 304.787   29.656  280.043   43.528  326.222   40.514  34.200  2.6691 36.932  2.3005 -2.732033      3.523627 
1 1 1 -10 15 4  o 76.732  2.2801 1407.97   83.429  1407.97   83.429  0.0000    0.0000  76.732  2.2801 ?       ?      ?              ?        
1 1 1 -10 15 5  o 76.456  1.6118 1398.41   58.684  1306.52   82.567  1492.22   83.422  73.911  2.3427 79.002  2.2144 -5.091194      3.223650 
1 1 1 -10 15 6  o 92.519  1.6593 2046.39   73.186  1984.36   102.378 2111.21   104.660 91.084  2.3571 93.953  2.3361 -2.868973      3.318621 
1 1 1 -10 15 7  o 32.517  1.8424 253.527   28.518  267.748   40.032  238.875   40.635  33.449  2.5099 31.585  2.6980 1.864056       3.684896 
1 1 1 -10 15 8  o 52.661  2.2622 663.307   56.808  663.307   56.808  0.0000    0.0000  52.661  2.2622 ?       ?      ?              ?        
1 1 1 -10 15 9  o 32.422  1.8132 252.472   27.946  265.484   38.729  238.336   40.366  33.303  2.4388 31.541  2.6838 1.761854       3.626385 
1 1 1 -10 15 10 o 20.431  2.3215 99.958    22.563  95.532    30.642  105.201   33.346  19.941  3.2224 20.920  3.3427 -0.9788494     4.643052 
1 1 1 -10 15 11 o 32.343  1.7913 250.416   27.609  242.208   38.225  259.368   39.921  31.791  2.5215 32.896  2.5450 -1.105263      3.582597 
1 1 1 -10 15 12 f 74.012  2.2924 1319.66   80.818  1254.89   114.593 1383.77   113.998 72.184  3.3292 75.839  3.1523 -3.655304      4.584771 
1 1 1 -10 15 13 o 62.237  2.2761 928.445   67.551  0.0000    0.0000  928.445   67.551  ?       ?      62.237  2.2761 ?              ?        
1 1 1 -10 15 14 o 16.863  2.6621 71.024    21.960  38.933    30.799  104.212   31.321  12.938  4.2852 20.787  3.1598 -7.848538      5.324193 
1 1 1 -10 15 15 o 60.747  1.6325 885.404   47.251  836.587   66.009  936.708   67.669  59.024  2.3453 62.470  2.2716 -3.445904      3.265050 
1 1 1 -10 15 16 o 25.995  2.4034 157.551   28.895  139.601   35.957  190.275   48.550  24.019  3.1394 27.971  3.6400 -3.951960      4.806783 
1 1 1 -10 15 17 o 23.511  2.1646 134.100   24.257  132.279   34.657  135.850   33.964  23.348  3.1129 23.674  3.0085 -0.3266506     4.329131 
1 1 1 -10 15 18 o 18.260  2.5742 86.791    21.976  46.157    31.147  127.067   31.010  13.649  4.2920 22.871  2.8434 -9.221522      5.148453 
1 1 1 -10 15 19 o 12.273  3.4299 24.904    29.608  24.802    40.124  25.025    43.870  12.096  4.7536 12.450  4.9457 -0.3541117     6.859753 
1 1 1 -10 15 20 o 35.770  1.7989 312.735   30.646  292.515   42.435  334.778   44.306  34.552  2.5756 36.988  2.5120 -2.436184      3.597752 
1 1 1 -10 15 21 o 22.932  2.1941 132.262   23.951  122.154   33.361  143.014   34.406  21.998  3.1804 23.866  3.0233 -1.868099      4.388119 
1 1 1 -10 15 22 o 14.072  2.8941 55.418    20.605  52.657    29.112  58.190    29.169  13.730  4.1188 14.413  4.0669 -0.6834078     5.788260 
1 1 1 -10 15 23 o 20.041  2.4804 111.514   22.781  115.894   30.206  105.736   34.693  20.932  3.0262 19.150  3.9308 1.782345       4.960768 
1 1 1 -10 15 24 o 11.772  2.8240 41.793    19.261  29.200    25.876  57.441    28.844  10.176  3.8650 13.367  4.1184 -3.190758      5.647960 
1 1 1 -10 16 1  o 35.908  2.5206 308.978   43.160  308.978   43.160  0.0000    0.0000  35.908  2.5206 ?       ?      ?              ?        
1 1 1 -10 16 2  o 28.561  1.9056 197.864   25.641  172.243   37.532  220.290   35.114  26.792  2.9377 30.330  2.4279 -3.537975      3.811145 
1 1 1 -10 16 3  o 17.120  2.6763 73.847    21.124  68.710    32.153  77.747    28.019  16.554  4.0956 17.686  3.4462 -1.131788      5.352595 
1 1 1 -10 16 4  o 62.874  2.2628 945.872   67.842  945.872   67.842  0.0000    0.0000  62.874  2.2628 ?       ?      ?              ?        
1 1 1 -10 16 5  o 62.225  1.5885 927.223   47.087  885.043   66.895  968.644   66.290  60.816  2.3067 63.635  2.1846 -2.819450      3.177012 
1 1 1 -10 16 6  o 49.556  2.2742 587.618   53.740  587.618   53.740  0.0000    0.0000  49.556  2.2742 ?       ?      ?              ?        
1 1 1 -10 16 7  o 17.907  2.6564 80.369    22.394  103.140   31.285  56.441    32.070  20.725  3.1656 15.090  4.2667 5.635106       5.312821 
1 1 1 -10 16 8  o 34.048  1.7868 277.025   28.956  254.290   39.950  302.188   42.028  32.577  2.5717 35.519  2.4814 -2.941921      3.573665 
1 1 1 -10 16 9  o 41.981  1.6797 422.156   33.622  426.342   47.364  417.905   47.736  42.193  2.3541 41.770  2.3966 0.4229622      3.359450 
1 1 1 -10 16 10 o 25.970  2.0169 161.967   24.962  162.690   34.763  161.197   35.865  26.033  2.8004 25.907  2.9032 0.1263275      4.033723 
1 1 1 -10 16 11 o 20.785  2.3449 105.840   22.611  93.993    31.907  117.793   32.048  19.440  3.5737 22.130  3.0370 -2.689499      4.689841 
1 1 1 -10 16 12 o 14.556  3.4583 48.921    28.320  46.551    41.880  50.918    38.441  14.441  4.9953 14.671  4.7840 -0.2296247     6.916587 
1 1 1 -10 16 13 o 53.081  1.6224 676.664   41.019  648.203   58.482  704.224   57.549  51.972  2.3598 54.190  2.2271 -2.218475      3.244773 
1 1 1 -10 16 14 o 25.098  2.0877 151.922   24.981  149.955   35.517  153.847   35.142  24.934  2.9872 25.263  2.9172 -0.3281994     4.175338 
1 1 1 -10 16 15 o 62.837  1.6189 948.837   48.485  911.325   68.299  986.947   68.841  61.577  2.3260 64.097  2.2523 -2.519875      3.237776 
1 1 1 -10 16 16 o 19.319  2.8957 96.950    24.998  104.809   30.784  81.735    42.831  20.790  3.1052 17.849  4.8885 2.941113       5.791349 
1 1 1 -10 16 17 o 12.500  2.8193 37.281    19.452  49.454    27.438  24.981    27.581  13.969  3.9454 11.030  4.0284 2.938462       5.638650 
1 1 1 -10 16 18 f 27.437  2.0058 183.443   26.178  201.376   37.600  166.573   36.468  28.758  2.7419 26.116  2.9283 2.641048       4.011616 
1 1 1 -10 16 19 o 39.781  2.5270 395.228   47.926  387.757   66.920  403.095   68.669  39.401  3.5618 40.161  3.5858 -0.7593613     5.054095 
1 1 1 -10 16 20 o 30.633  1.8822 232.357   27.395  211.068   38.825  253.467   38.661  29.179  2.7903 32.086  2.5268 -2.907265      3.764380 
1 1 1 -10 16 21 o 46.959  1.6762 546.768   37.534  549.906   53.151  543.647   53.011  47.096  2.3667 46.822  2.3743 0.2745705      3.352402 
1 1 1 -10 16 22 o 47.085  1.7113 559.806   38.417  553.708   53.754  566.173   54.925  46.838  2.4068 47.333  2.4335 -0.4950714     3.422625 
1 1 1 -10 16 23 o 17.739  2.6189 91.818    21.429  93.347    29.850  90.192    30.781  17.981  3.6069 17.497  3.7981 0.4833546      5.237869 
1 1 1 -10 17 1  o 23.995  3.1034 138.530   35.510  138.530   35.510  0.0000    0.0000  23.995  3.1034 ?       ?      ?              ?        
1 1 1 -10 17 2  o 54.954  1.5874 723.558   41.582  704.941   59.054  741.864   58.559  54.249  2.2828 55.660  2.2063 -1.411102      3.174800 
1 1 1 -10 17 3  o 24.806  2.0889 150.039   24.325  129.655   36.024  167.122   32.979  23.214  3.2543 26.398  2.6199 -3.183409      4.177892 
1 1 1 -10 17 4  o 61.755  1.5845 915.607   46.528  851.115   66.553  977.266   65.074  59.611  2.3413 63.900  2.1356 -4.289642      3.169020 
1 1 1 -10 17 5  o 54.631  1.5888 715.796   41.312  688.140   59.516  741.512   57.391  53.603  2.3284 55.660  2.1623 -2.057056      3.177632 
1 1 1 -10 17 6  o 67.574  1.5853 1093.32   51.081  1089.80   72.477  1096.79   72.003  67.464  2.2529 67.683  2.2309 -0.2189407     3.170617 
1 1 1 -10 17 7  o 29.228  1.9266 204.844   26.834  201.360   37.168  208.636   38.783  28.971  2.6905 29.485  2.7585 -0.5140705     3.853267 
1 1 1 -10 17 8  o 52.499  1.6095 659.704   40.274  632.622   56.157  688.384   57.790  51.389  2.2917 53.609  2.2606 -2.220413      3.219046 
1 1 1 -10 17 9  o 40.027  1.6987 383.929   32.415  376.336   45.241  391.940   46.466  39.621  2.3946 40.432  2.4100 -0.8116074     3.397383 
1 1 1 -10 17 10 o 50.430  1.6101 609.677   38.711  594.312   54.718  625.073   54.773  49.791  2.3046 51.070  2.2492 -1.278931      3.220250 
1 1 1 -10 17 11 o 29.333  1.8906 208.962   26.037  167.650   36.896  249.941   36.748  26.391  2.9319 32.275  2.3877 -5.884085      3.781109 
1 1 1 -10 17 12 o 46.715  2.2893 527.523   50.902  515.299   73.753  538.643   70.341  46.177  3.3494 47.253  3.1218 -1.075966      4.578663 
1 1 1 -10 17 13 o 23.788  2.1048 136.587   23.832  126.509   33.536  146.868   33.873  22.892  3.0722 24.684  2.8778 -1.792007      4.209521 
1 1 1 -10 17 14 o 8.2910  2.5345 -4.6469   18.590  5.8666    27.217  -13.8396  25.450  9.1757  3.8015 7.4062  3.3532 1.769495       5.069097 
1 1 1 -10 17 15 o 18.223  2.5869 83.855    21.693  75.512    30.577  92.310    30.781  17.255  3.8174 19.192  3.4921 -1.936913      5.173774 
1 1 1 -10 17 16 o 27.904  1.9556 189.058   25.967  198.929   36.289  178.699   37.173  28.670  2.6544 27.139  2.8725 1.531263       3.911160 
1 1 1 -10 17 17 o 21.845  2.2564 116.905   23.504  117.312   33.253  116.500   33.227  21.884  3.1866 21.807  3.1953 0.7740593E-01  4.512706 
1 1 1 -10 17 18 o 44.977  1.6913 491.954   36.230  460.833   50.832  524.086   51.651  43.510  2.4500 46.445  2.3322 -2.934864      3.382522 
1 1 1 -10 17 19 o 17.974  3.1766 76.560    25.204  60.249    29.618  119.382   47.990  15.067  4.0397 20.880  4.9035 -5.813568      6.353202 
1 1 1 -10 17 20 o 19.895  2.9715 116.334   25.872  80.899    46.155  132.569   31.241  16.795  5.2156 22.996  2.8490 -6.201395      5.943015 
1 1 1 -10 17 21 o 20.685  2.3250 111.768   22.932  110.843   32.487  112.686   32.373  20.588  3.3091 20.782  3.2668 -0.1936913     4.649911 
1 1 1 -10 17 22 o 11.396  2.4244 28.421    18.672  70.281    26.148  -15.1390  26.673  15.729  3.5682 7.0637  3.2830 8.664852       4.848751 
1 1 1 -10 17 23 o 7.9740  2.4067 5.1554    17.101  20.678    23.669  -11.7963  24.734  9.1680  3.6356 6.7801  3.1546 2.387895       4.813418 
1 1 1 -10 18 1  o 76.843  1.6090 1415.89   58.955  1434.85   83.677  1397.21   83.076  77.355  2.2685 76.331  2.2824 1.024071       3.217972 
1 1 1 -10 18 2  o 33.333  2.5216 266.687   40.080  266.687   40.080  0.0000    0.0000  33.333  2.5216 ?       ?      ?              ?        
1 1 1 -10 18 3  o 26.250  2.0680 170.194   24.958  120.177   35.619  218.438   34.982  22.324  3.3461 30.177  2.4310 -7.853733      4.135918 
1 1 1 -10 18 4  o 22.164  2.4544 129.810   23.407  72.287    34.292  179.994   32.030  16.934  4.2526 27.394  2.4520 -10.45980      4.908876 
1 1 1 -10 18 5  o 27.445  1.9820 186.128   25.144  139.723   36.633  227.468   34.576  24.087  3.1894 30.803  2.3539 -6.716412      3.964012 
1 1 1 -10 18 6  o 25.593  2.0248 158.423   24.550  145.662   35.843  169.699   33.694  24.602  3.0552 26.585  2.6579 -1.982447      4.049524 
1 1 1 -10 18 7  o 36.419  1.7401 318.194   30.217  317.224   42.413  319.195   43.061  36.364  2.4459 36.474  2.4758 -0.1101036     3.480224 
1 1 1 -10 18 8  o 41.673  1.7115 416.683   33.999  418.348   47.501  414.935   48.684  41.762  2.3853 41.584  2.4552 0.1781120      3.423076 
1 1 1 -10 18 9  o 78.716  1.6297 1484.61   61.106  1390.58   85.064  1584.87   87.836  76.136  2.3430 81.297  2.2658 -5.160912      3.259371 
1 1 1 -10 18 10 f 44.672  1.6572 479.242   35.277  493.012   49.480  465.008   50.308  45.332  2.2890 44.012  2.3971 1.319431       3.314403 
1 1 1 -10 18 11 o 18.225  3.0683 80.804    25.198  96.173    43.600  73.096    30.877  19.432  4.7462 17.018  3.8899 2.413984       6.136563 
1 1 1 -10 18 12 o 20.978  2.7279 102.453   26.011  83.657    32.299  137.138   43.877  18.218  3.8391 23.737  3.8764 -5.519035      5.455710 
1 1 1 -10 18 13 o 54.845  1.6072 723.330   41.994  687.626   59.361  759.101   59.417  53.479  2.3277 56.211  2.2167 -2.732559      3.214374 
1 1 1 -10 18 14 o 48.636  1.6441 569.601   38.113  588.200   53.874  550.966   53.926  49.438  2.2852 47.833  2.3643 1.605934       3.288161 
1 1 1 -10 18 15 o 20.487  2.4636 105.290   23.180  84.708    32.830  125.751   32.732  18.230  3.8949 22.745  3.0179 -4.514748      4.927288 
1 1 1 -10 18 16 o 35.866  2.1032 300.782   34.465  359.856   59.701  271.254   42.208  38.311  3.2679 33.420  2.6485 4.890804       4.206445 
1 1 1 -10 18 17 o 43.572  2.0807 456.034   41.617  502.108   70.278  431.153   51.646  45.087  3.2688 42.058  2.5752 3.029213       4.161312 
1 1 1 -10 18 18 o 25.372  2.0928 159.436   25.290  157.901   36.551  160.845   35.028  25.230  3.0381 25.514  2.8791 -0.2847404     4.185591 
1 1 1 -10 18 19 o 27.710  2.4466 185.661   29.770  170.666   35.202  223.316   55.784  26.152  2.8228 29.268  3.9970 -3.115652      4.893274 
1 1 1 -10 18 20 o 14.236  2.8302 56.331    20.047  52.550    28.482  60.043    28.222  13.759  4.0615 14.713  3.9427 -0.9541626     5.660396 
1 1 1 -10 18 21 o 12.421  2.8801 43.701    19.774  36.889    27.122  51.431    28.892  11.559  4.0187 13.283  4.1267 -1.723928      5.760176 
1 1 1 -10 18 22 o 7.3959  2.3585 -3.8502   17.728  2.1544    23.910  -11.1829  26.422  7.6648  3.3736 7.1270  3.2967 0.5377831      4.716975 
1 1 1 -10 19 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -10 19 2  o 33.607  1.8116 272.114   28.902  241.729   40.749  302.874   40.999  31.700  2.6957 35.514  2.4210 -3.813887      3.623281 
1 1 1 -10 19 3  o 34.263  1.7777 282.287   29.001  264.818   41.025  299.737   41.003  33.194  2.5918 35.332  2.4337 -2.137333      3.555303 
1 1 1 -10 19 4  o 38.416  1.7687 359.184   31.911  294.888   45.893  419.375   44.404  35.014  2.7487 41.818  2.2267 -6.804661      3.537445 
1 1 1 -10 19 5  o 74.183  1.6077 1321.57   56.790  1246.28   80.598  1395.81   80.032  72.068  2.3453 76.298  2.1997 -4.230087      3.215469 
1 1 1 -10 19 6  o 43.757  1.6593 458.763   34.591  475.648   50.246  443.549   47.693  44.519  2.3669 42.995  2.3262 1.523628       3.318653 
1 1 1 -10 19 7  o 25.655  2.1056 160.752   25.216  123.356   35.657  198.161   35.663  22.598  3.3090 28.713  2.6047 -6.114538      4.211165 
1 1 1 -10 19 8  o 28.581  2.0383 195.609   27.487  159.031   37.420  238.472   40.507  25.679  3.0560 31.484  2.6981 -5.805944      4.076627 
1 1 1 -10 19 9  o 84.521  1.6580 1714.51   66.806  1667.65   93.323  1763.76   95.678  83.337  2.3484 85.706  2.3411 -2.369843      3.315970 
1 1 1 -10 19 10 o 18.733  2.5902 86.017    22.624  68.902    30.684  106.405   33.489  16.502  3.9516 20.965  3.3499 -4.462944      5.180413 
1 1 1 -10 19 11 o 21.533  3.3250 112.364   34.141  0.0000    0.0000  112.364   34.141  ?       ?      21.533  3.3250 ?              ?        
1 1 1 -10 19 12 o 18.014  2.6447 82.129    21.913  79.176    32.289  84.651    29.836  17.667  3.9337 18.360  3.5361 -0.6932316     5.289472 
1 1 1 -10 19 13 o 30.610  1.8999 226.819   27.503  264.989   39.485  190.848   38.331  33.144  2.4983 28.076  2.8631 5.067221       3.799846 
1 1 1 -10 19 14 o 59.052  1.6327 841.257   45.975  843.145   65.212  839.392   64.827  59.116  2.3133 58.987  2.3047 0.1291237      3.265467 
1 1 1 -10 19 15 o 28.302  2.0089 196.072   26.958  175.336   38.548  215.921   37.715  26.791  3.0174 29.812  2.6530 -3.020561      4.017816 
1 1 1 -10 19 16 o 31.133  1.8649 236.601   27.580  210.793   38.576  263.589   39.448  29.363  2.7551 32.903  2.5142 -3.540245      3.729860 
1 1 1 -10 19 17 o 24.994  2.9468 162.240   33.796  199.111   48.807  128.278   46.842  28.114  3.6407 21.875  4.6346 6.238239       5.893579 
1 1 1 -10 19 18 o 14.594  2.8383 57.086    20.354  59.697    29.534  54.724    28.091  14.894  4.0512 14.293  3.9764 0.6000786      5.676599 
1 1 1 -10 19 19 o 19.267  2.4040 97.328    21.606  94.727    30.942  99.803    30.184  18.817  3.5791 19.717  3.2104 -0.8994884     4.807984 
1 1 1 -10 19 20 o 22.168  2.2134 129.057   23.330  123.909   33.766  133.760   32.271  21.652  3.2704 22.683  2.9835 -1.031290      4.426807 
1 1 1 -10 19 21 o 19.068  2.4735 102.624   21.875  87.907    30.730  117.741   31.145  17.293  3.8279 20.843  3.1336 -3.550303      4.946921 
1 1 1 -10 20 1  o 37.272  1.8001 336.061   31.641  276.462   44.342  397.890   45.164  33.860  2.7463 40.685  2.3280 -6.825455      3.600242 
1 1 1 -10 20 2  o 33.369  2.5791 268.030   41.039  268.030   41.039  0.0000    0.0000  33.369  2.5791 ?       ?      ?              ?        
1 1 1 -10 20 3  o 45.221  1.6629 491.911   35.811  467.477   50.967  515.735   50.327  44.100  2.4236 46.343  2.2774 -2.242260      3.325735 
1 1 1 -10 20 4  o 69.498  2.0439 1198.80   62.598  1071.15   109.003 1261.62   76.463  66.495  3.4377 72.502  2.2117 -6.007126      4.087731 
1 1 1 -10 20 5  f 37.128  2.2262 335.344   35.730  327.566   65.936  338.578   42.513  36.715  3.7661 37.541  2.3749 -0.8256073     4.452379 
1 1 1 -10 20 6  o 68.935  1.6155 1143.15   53.004  1084.66   75.883  1198.88   74.069  67.192  2.3683 70.678  2.1977 -3.486389      3.230940 
1 1 1 -10 20 7  o 27.152  2.8888 177.819   37.403  177.819   37.403  0.0000    0.0000  27.152  2.8888 ?       ?      ?              ?        
1 1 1 -10 20 8  o 49.465  1.6604 587.854   39.159  576.041   54.815  600.166   55.961  48.958  2.3480 49.973  2.3484 -1.014618      3.320852 
1 1 1 -10 20 9  o 45.140  1.6836 489.997   36.211  489.205   50.210  490.855   52.273  45.110  2.3342 45.171  2.4268 -0.6091309E-01 3.367178 
1 1 1 -10 20 10 o 27.195  2.0614 179.030   26.665  182.622   36.665  174.998   38.850  27.500  2.7960 26.890  3.0298 0.6098537      4.122840 
1 1 1 -10 20 11 o 13.689  3.4347 38.261    29.047  18.534    40.185  59.846    42.035  11.779  4.7155 15.598  4.9952 -3.819751      6.869326 
1 1 1 -10 20 12 o 19.559  2.4874 95.803    22.434  76.018    31.525  116.103   31.932  17.260  3.9196 21.858  3.0636 -4.597658      4.974862 
1 1 1 -10 20 13 o 32.892  1.8104 262.133   28.376  270.355   39.888  253.708   40.377  33.425  2.5025 32.358  2.6168 1.067589       3.620822 
1 1 1 -10 20 14 o 33.767  1.8582 278.995   29.683  242.864   42.425  313.642   41.545  31.563  2.8188 35.972  2.4220 -4.409254      3.716424 
1 1 1 -10 20 15 o 23.307  2.1420 133.891   23.725  121.492   33.551  146.291   33.552  22.192  3.1705 24.423  2.8810 -2.231215      4.283931 
1 1 1 -10 20 16 o 42.957  1.6961 451.308   34.618  404.502   48.570  499.634   49.353  40.643  2.5061 45.270  2.2862 -4.627308      3.392258 
1 1 1 -10 20 17 o 7.7891  2.5298 -19.5184  21.199  -7.2103   32.733  -28.4107  27.823  8.7359  3.8907 6.8423  3.2344 1.893655       5.059583 
1 1 1 -10 20 18 o 19.801  2.8381 96.672    25.708  150.385   43.936  68.709    31.701  23.867  3.8605 15.734  4.1614 8.133621       5.676281 
1 1 1 -10 20 19 o 11.067  2.7953 31.516    18.771  36.891    26.494  26.097    26.599  11.675  3.9754 10.459  3.9308 1.216265       5.590626 
1 1 1 -10 20 20 o 9.3426  2.7069 15.000    19.396  5.5735    26.138  26.554    28.937  8.3148  3.5950 10.370  4.0480 -2.055715      5.413858 
1 1 1 -10 20 21 o 12.195  2.8012 47.178    19.315  58.693    26.447  34.018    28.274  13.692  3.8758 10.697  4.0455 2.995451       5.602472 
1 1 1 -10 21 1  o 67.489  3.2135 1106.93   103.417 1106.93   103.417 0.0000    0.0000  67.489  3.2135 ?       ?      ?              ?        
1 1 1 -10 21 2  o 62.108  3.2294 936.563   95.643  936.563   95.643  0.0000    0.0000  62.108  3.2294 ?       ?      ?              ?        
1 1 1 -10 21 3  o 43.023  2.4166 445.661   49.578  445.661   49.578  0.0000    0.0000  43.023  2.4166 ?       ?      ?              ?        
1 1 1 -10 21 4  o 25.816  2.1037 163.599   25.501  138.891   37.372  185.127   34.885  23.925  3.2758 27.706  2.6404 -3.781118      4.207422 
1 1 1 -10 21 5  o 11.132  2.6643 23.286    19.150  -4.6129   27.952  47.965    26.289  8.4527  3.6857 13.812  3.8482 -5.359548      5.328526 
1 1 1 -10 21 6  o 26.437  2.0426 168.080   25.684  182.429   37.968  155.974   34.875  27.471  2.8984 25.404  2.8789 2.067469       4.085232 
1 1 1 -10 21 7  o 57.123  2.2638 784.750   61.663  784.750   61.663  0.0000    0.0000  57.123  2.2638 ?       ?      ?              ?        
1 1 1 -10 21 8  o 31.200  2.7109 235.118   40.332  235.118   40.332  0.0000    0.0000  31.200  2.7109 ?       ?      ?              ?        
1 1 1 -10 21 9  o 53.023  1.6534 676.801   41.673  606.710   57.992  751.641   59.925  50.166  2.4242 55.881  2.2489 -5.714180      3.306708 
1 1 1 -10 21 10 o 7.6078  2.4319 -13.7986  18.899  -9.3081   26.003  -18.8264  27.515  7.7776  3.4656 7.4380  3.4128 0.3396516      4.863877 
1 1 1 -10 21 11 o 20.156  3.5264 105.492   33.875  87.842    46.543  125.374   49.399  18.357  5.1225 21.955  4.8479 -3.598595      7.052814 
1 1 1 -10 21 12 o 9.2437  2.6908 5.5360    19.659  17.895    27.670  -7.0628   27.937  10.267  3.9719 8.2208  3.6312 2.045689       5.381589 
1 1 1 -10 21 13 o 17.304  2.7079 77.468    21.776  69.959    31.041  84.743    30.556  16.418  4.0014 18.191  3.6495 -1.772417      5.415714 
1 1 1 -10 21 14 o 28.756  1.9081 202.590   26.087  222.098   37.154  183.622   36.637  30.153  2.5840 27.358  2.8084 2.795292       3.816275 
1 1 1 -10 21 15 o 11.523  2.7311 26.817    19.639  54.677    28.707  2.3055    26.926  14.397  4.0248 8.6497  3.6926 5.747617       5.462146 
1 1 1 -10 21 16 o 23.683  2.5000 136.803   27.547  114.649   34.636  174.941   45.445  21.240  3.4196 26.126  3.6477 -4.886032      4.999968 
1 1 1 -10 21 17 o 13.512  3.0716 49.347    25.519  9.1680    40.573  75.647    32.826  10.516  4.5122 16.508  4.1689 -5.992554      6.143285 
1 1 1 -10 21 18 o 14.065  3.6315 55.193    30.802  45.953    38.727  71.103    50.819  12.934  4.7659 15.196  5.4805 -2.261542      7.262904 
1 1 1 -10 21 19 o 28.418  1.9937 211.436   26.987  198.581   37.639  225.034   38.713  27.482  2.8722 29.355  2.7657 -1.873035      3.987313 
1 1 1 -10 21 20 o 18.071  2.5444 96.081    21.149  89.652    29.408  102.968   30.437  17.363  3.6670 18.780  3.5283 -1.417747      5.088772 
1 1 1 -10 22 1  o 27.796  2.0144 188.020   26.664  198.428   37.617  177.510   37.801  28.587  2.7595 27.006  2.9354 1.580881       4.028845 
1 1 1 -10 22 2  o 28.095  2.0450 191.760   27.293  214.199   39.132  170.505   38.086  29.718  2.7613 26.471  3.0173 3.247169       4.090087 
1 1 1 -10 22 3  o 27.732  2.0363 186.709   26.912  183.973   38.547  189.311   37.590  27.524  2.9370 27.940  2.8214 -0.4160519     4.072626 
1 1 1 -10 22 4  o 35.877  1.7932 311.411   30.626  302.854   44.225  319.296   42.454  35.387  2.6209 36.368  2.4481 -0.9807281     3.586354 
1 1 1 -10 22 5  o 9.4178  2.6978 7.2482    19.292  20.492    28.226  -4.3639   26.430  10.635  4.0372 8.2007  3.5797 2.434240       5.395661 
1 1 1 -10 22 6  o 31.879  1.8943 248.334   28.500  222.116   41.879  270.949   38.896  30.256  2.9027 33.503  2.4346 -3.247255      3.788571 
1 1 1 -10 22 7  f 20.065  2.4621 101.926   22.600  84.537    33.250  116.860   30.813  18.197  3.9456 21.934  2.9460 -3.737097      4.924136 
1 1 1 -10 22 8  o 19.162  2.5910 92.325    23.100  83.371    33.440  100.498   31.948  18.044  3.9923 20.280  3.3037 -2.236069      5.181962 
1 1 1 -10 22 9  o 33.578  2.3306 278.795   34.922  267.581   60.509  284.396   42.763  32.906  3.8563 34.250  2.6183 -1.344624      4.661170 
1 1 1 -10 22 10 o 41.051  2.1946 426.379   40.162  368.063   67.538  458.282   49.955  38.597  3.6696 43.504  2.4080 -4.906708      4.389114 
1 1 1 -10 22 11 o 15.150  5.1644 56.453    44.713  56.453    44.713  0.0000    0.0000  15.150  5.1644 ?       ?      ?              ?        
1 1 1 -10 22 12 o 12.967  3.3948 35.506    27.962  45.454    40.985  26.844    38.245  13.886  4.9311 12.047  4.6672 1.838250       6.789555 
1 1 1 -10 22 13 o 26.647  2.4707 177.829   29.726  176.997   50.709  178.264   36.691  26.392  4.0293 26.901  2.8603 -0.5093250     4.941310 
1 1 1 -10 22 14 o 9.9652  2.9036 12.881    21.320  -4.2986   40.735  19.363    25.021  9.9658  4.3942 9.9645  3.7967 0.1288414E-02  5.807213 
1 1 1 -10 22 15 f 28.380  2.7234 200.518   36.856  0.0000    0.0000  200.518   36.856  ?       ?      28.380  2.7234 ?              ?        
1 1 1 -10 22 16 o 45.808  1.6868 521.942   36.709  467.581   51.472  578.216   52.370  43.292  2.4933 48.323  2.2727 -5.031498      3.373698 
1 1 1 -10 22 17 o 23.770  2.3661 143.399   26.213  122.816   33.064  178.226   43.009  21.660  3.2011 25.880  3.4851 -4.219648      4.732137 
1 1 1 -10 22 18 o 13.743  3.4605 59.691    28.432  62.735    35.958  54.612    46.442  14.174  4.6271 13.311  5.1469 0.8632660      6.921019 
1 1 1 -10 22 19 o 9.6355  2.7101 22.532    18.872  15.497    27.236  29.029    26.175  9.0273  3.7766 10.244  3.8880 -1.216428      5.420242 
1 1 1 -10 23 1  o 13.587  2.9460 45.733    22.079  65.719    30.795  24.593    31.671  15.892  4.0514 11.282  4.2781 4.609776       5.892032 
1 1 1 -10 23 2  f 8.1079  2.5225 -10.9913  19.643  7.4478    28.222  -28.3169  27.357  9.3500  3.8722 6.8658  3.2338 2.484236       5.044925 
1 1 1 -10 23 3  o 9.9320  2.8804 7.4672    22.884  23.575    29.391  -17.3341  36.470  10.999  4.1323 8.8652  4.0139 2.133500       5.760821 
1 1 1 -10 23 4  o 16.978  3.1883 75.494    25.897  78.135    33.084  71.315    41.615  17.383  4.0640 16.572  4.9138 0.8110313      6.376666 
1 1 1 -10 23 5  o 40.512  2.1415 403.119   39.447  408.001   49.127  394.259   66.183  41.014  2.5119 40.010  3.4690 1.003925       4.282907 
1 1 1 -10 23 6  o 16.314  2.8864 68.393    22.564  82.860    32.803  55.400    31.086  17.937  3.9427 14.691  4.2167 3.246003       5.772792 
1 1 1 -10 23 7  o 11.210  2.8219 22.706    20.282  45.874    29.964  3.1176    27.553  13.514  4.2033 8.9064  3.7661 4.607438       5.643712 
1 1 1 -10 23 8  o 7.9317  2.4710 -7.2684   18.489  -17.5752  26.720  2.2005    25.611  7.3319  3.3638 8.5315  3.6206 -1.199623      4.942016 
1 1 1 -10 23 9  o 20.657  2.4617 107.329   23.406  130.642   33.895  86.078    32.361  23.054  3.0832 18.259  3.8385 4.795025       4.923464 
1 1 1 -10 23 10 o 17.899  2.7414 83.254    22.729  77.928    32.043  88.647    32.244  17.282  3.9717 18.516  3.7797 -1.234674      5.482767 
1 1 1 -10 23 11 o 34.648  2.6460 302.368   43.685  316.711   62.060  288.280   61.504  35.499  3.6661 33.796  3.8164 1.703251       5.292048 
1 1 1 -10 23 12 o 26.497  2.1286 174.757   26.690  201.495   38.155  149.138   37.348  28.557  2.8019 24.437  3.2051 4.120447       4.257125 
1 1 1 -10 23 13 o 12.041  2.8643 32.617    21.030  10.029    29.178  57.034    30.337  9.5119  3.9381 14.570  4.1603 -5.057907      5.728599 
1 1 1 -10 23 14 o 8.2887  2.4832 3.5917    17.214  -4.1060   25.021  10.509    23.718  7.7705  3.4341 8.8070  3.5877 -1.036486      4.966385 
1 1 1 -10 23 15 o 12.933  2.9078 45.924    20.278  40.638    29.460  50.685    27.956  12.335  4.1920 13.532  4.0310 -1.197044      5.815637 
1 1 1 -10 23 16 o 16.884  2.6710 79.936    20.985  73.791    29.553  86.185    29.802  16.140  3.8863 17.627  3.6651 -1.486706      5.341951 
1 1 1 -10 23 17 o 10.066  2.6731 24.165    18.167  37.053    25.260  10.356    26.147  11.417  3.8818 8.7148  3.6761 2.701977       5.346181 
1 1 1 -10 23 18 o 9.4285  2.9665 5.9122    24.865  -4.7005   29.969  29.354    44.540  7.8915  3.5985 10.966  4.7170 -3.074047      5.932918 
1 1 1 -10 24 1  o 22.992  3.3532 152.238   31.677  165.280   36.852  115.340   61.986  25.832  2.9917 20.151  6.0022 5.680962       6.706479 
1 1 1 -10 24 2  o 27.094  2.1745 181.200   27.966  158.711   38.550  206.184   40.632  25.284  3.1974 28.904  2.9480 -3.620359      4.348993 
1 1 1 -10 24 3  o 8.2812  2.5577 -6.3985   19.553  7.4988    28.212  -19.2451  27.124  9.2938  3.8620 7.2687  3.3545 2.025058       5.115488 
1 1 1 -10 24 4  o 13.924  2.9347 50.407    21.560  34.960    31.991  63.262    29.184  12.292  4.3575 15.555  3.9323 -3.262605      5.869480 
1 1 1 -10 24 5  o 20.268  2.4973 104.979   23.221  96.681    35.113  111.429   30.957  19.281  3.9518 21.255  3.0543 -1.974119      4.994521 
1 1 1 -10 24 6  o 10.074  2.8046 15.870    19.677  21.437    29.872  11.603    26.151  10.753  4.1362 9.3942  3.7887 1.358776       5.609136 
1 1 1 -10 24 7  o 7.9756  2.4715 -3.3915   17.689  -7.5497   28.286  -0.7211   22.668  8.1734  3.6298 7.7778  3.3554 0.3956194      4.943039 
1 1 1 -10 24 8  f 25.127  2.0516 154.808   24.511  169.081   36.342  142.898   33.197  26.181  2.9110 24.074  2.8918 2.107004       4.103270 
1 1 1 -10 24 9  o 23.110  2.2441 134.421   24.424  118.560   35.894  148.097   33.330  21.733  3.4636 24.487  2.8543 -2.754671      4.488186 
1 1 1 -10 24 10 o 11.220  3.0259 24.480    21.900  32.236    35.856  19.866    27.658  12.156  4.5648 10.284  3.9732 1.871437       6.051747 
1 1 1 -10 24 11 o 20.201  3.0303 105.372   27.506  90.555    34.335  131.919   45.957  18.389  4.0270 22.013  4.5292 -3.623648      6.060582 
1 1 1 -10 24 12 o 21.463  2.4190 119.438   23.970  138.236   34.269  101.432   33.540  23.395  3.0719 19.531  3.7375 3.863979       4.837939 
1 1 1 -10 24 13 o 10.076  2.7641 19.345    19.289  10.178    26.827  29.156    27.754  9.1069  3.7737 11.045  4.0399 -1.937923      5.528244 
1 1 1 -10 24 14 o 8.2201  2.4678 4.5571    17.110  -4.4396   25.513  11.910    23.065  7.7089  3.4340 8.7313  3.5452 -1.022407      4.935694 
1 1 1 -10 24 15 o 8.2012  2.3670 -0.2087   17.083  -31.0463  24.848  27.432    23.524  6.0596  2.9164 10.343  3.7290 -4.283215      4.734031 
1 1 1 -10 24 16 o 31.988  1.9156 268.104   29.179  252.217   41.116  284.225   41.417  30.950  2.7860 33.025  2.6300 -2.075474      3.831238 
1 1 1 -10 24 17 o 13.630  2.7594 57.861    19.758  77.636    28.118  38.574    27.769  16.022  3.7471 11.239  4.0516 4.782862       5.518736 
1 1 1 -10 25 1  o 15.845  3.0827 69.208    24.362  81.872    33.915  55.708    35.017  17.349  4.1544 14.342  4.5557 3.007543       6.165482 
1 1 1 -10 25 2  o 31.840  1.9693 252.542   29.844  262.915   41.594  241.536   42.845  32.564  2.6786 31.116  2.8876 1.448696       3.938648 
1 1 1 -10 25 3  o 11.285  2.8802 27.499    20.298  41.626    29.911  15.439    27.636  12.748  4.2230 9.8210  3.9177 2.927279       5.760396 
1 1 1 -10 25 4  o 12.696  2.6846 38.918    20.005  7.7664    28.649  68.560    27.947  9.2820  3.8774 16.109  3.7142 -6.827068      5.369274 
1 1 1 -10 25 5  o 11.721  2.8839 32.799    19.802  39.251    28.984  27.150    27.118  12.460  4.1584 10.981  3.9969 1.479109       5.767819 
1 1 1 -10 25 6  o 12.216  2.8738 37.645    19.566  37.886    28.433  37.428    26.966  12.273  4.1186 12.159  4.0089 0.1142235      5.747516 
1 1 1 -10 25 7  o 6.8331  2.2336 -18.7796  16.914  -8.3313   26.073  -26.3706  22.224  7.6990  3.4475 5.9673  2.8410 1.731726       4.467261 
1 1 1 -10 25 8  o 27.974  1.9514 197.454   25.595  167.018   37.531  223.919   34.997  25.801  3.0505 30.148  2.4344 -4.346848      3.902815 
1 1 1 -10 25 9  o 11.668  3.0656 31.017    22.379  30.358    28.686  32.042    35.771  11.352  4.1140 11.984  4.5460 -0.6317577     6.131145 
1 1 1 -10 25 10 o 14.139  3.4348 49.530    29.123  80.296    43.890  25.329    38.927  16.707  5.0675 11.572  4.6380 5.135386       6.869595 
1 1 1 -10 25 11 o 15.098  3.0353 53.375    24.056  23.924    29.869  107.749   40.584  10.652  4.1251 19.544  4.4538 -8.892902      6.070663 
1 1 1 -10 25 12 f 13.753  3.2319 49.742    23.868  38.981    29.387  70.598    40.913  12.078  4.1841 15.428  4.9268 -3.350340      6.463711 
1 1 1 -10 25 13 o 28.604  2.4887 218.296   31.559  216.177   38.329  222.758   55.613  28.999  2.7719 28.210  4.1341 0.7881489      4.977352 
1 1 1 -10 25 14 o 20.808  2.2779 116.263   22.596  114.209   32.100  118.279   31.812  20.591  3.2692 21.025  3.1730 -0.4338131     4.555869 
1 1 1 -10 25 15 o 5.4378  1.8679 -30.9781  15.303  -26.4853  21.473  -35.6151  21.815  5.6015  2.6998 5.2741  2.5821 0.3274331      3.735781 
1 1 1 -10 26 1  o 12.288  2.8971 35.665    22.770  67.653    31.908  2.4750    32.502  15.452  4.2141 9.1248  3.9767 6.326924       5.794232 
1 1 1 -10 26 2  o 15.090  3.0088 64.023    22.606  61.039    32.101  66.958    31.840  14.734  4.3013 15.446  4.2084 -0.7125816     6.017566 
1 1 1 -10 26 3  o 11.017  2.8221 26.691    20.257  8.3360    28.854  44.532    28.446  9.1957  3.8694 12.838  4.1091 -3.642005      5.644129 
1 1 1 -10 26 4  o 10.406  2.7207 20.325    19.443  -1.0481   27.542  41.559    27.452  8.3283  3.6443 12.485  4.0408 -4.156293      5.441441 
1 1 1 -10 26 5  o 19.126  2.5302 99.587    22.075  70.721    32.183  125.235   30.336  15.968  4.1783 22.284  2.8549 -6.315644      5.060482 
1 1 1 -10 26 6  o 9.7535  2.8975 10.357    21.182  14.829    38.791  8.4567    25.285  10.727  4.4986 8.7800  3.6530 1.947026       5.795012 
1 1 1 -10 26 7  o 13.812  3.4550 51.763    29.304  33.073    44.956  65.571    38.641  12.460  4.9878 15.163  4.7823 -2.703386      6.910040 
1 1 1 -10 26 8  o 12.082  3.3563 32.485    28.636  20.192    43.694  41.740    37.913  11.419  4.7809 12.746  4.7120 -1.326604      6.712630 
1 1 1 -10 26 9  o 8.4519  2.6949 -13.6019  18.686  19.120    40.624  -22.3826  21.044  11.031  4.6133 5.8730  2.7870 5.157846       5.389846 
1 1 1 -10 26 10 o 8.9669  2.7743 -4.8864   23.465  20.249    34.553  -26.3989  31.966  10.539  4.3159 7.3953  3.4870 3.143321       5.548542 
1 1 1 -10 26 11 o 16.102  2.5445 75.176    20.760  33.381    30.121  112.998   28.653  11.323  4.1971 20.880  2.8778 -9.557621      5.088966 
1 1 1 -10 26 12 o 8.6924  2.5146 11.060    17.269  -2.7658   25.629  22.557    23.372  7.6922  3.4331 9.6926  3.6751 -2.000443      5.029139 
1 1 1 -10 26 13 o 11.613  2.7690 39.661    18.309  34.435    27.073  44.065    24.855  11.025  3.9965 12.201  3.8337 -1.175982      5.537955 
1 1 1 -10 26 14 o 5.9549  1.9896 -18.3621  15.061  -28.3820  21.983  -9.4981   20.677  5.5622  2.6932 6.3476  2.9292 -0.7854161     3.979148 
1 1 1 -10 27 1  o 10.116  2.7604 20.356    20.518  40.950    28.229  -2.7127   29.876  11.979  4.1033 8.2533  3.6934 3.725288       5.520730 
1 1 1 -10 27 2  o 7.2990  2.3511 -10.0342  18.112  -16.4880  25.264  -3.2100   25.979  6.8373  3.1836 7.7607  3.4605 -0.9233518     4.702166 
1 1 1 -10 27 3  o 17.374  2.8410 86.562    23.085  91.298    32.588  81.790    32.707  17.934  3.9200 16.814  4.1133 1.120886       5.682014 
1 1 1 -10 27 4  o 10.307  2.6921 20.091    19.586  -5.4162   27.598  45.975    27.801  7.8774  3.5357 12.736  4.0607 -4.858584      5.384265 
1 1 1 -10 27 5  o 26.620  2.5105 180.844   29.942  219.777   53.976  163.539   35.986  28.165  4.0190 25.075  3.0096 3.089117       5.020942 
1 1 1 -10 27 6  o 11.914  3.2815 35.362    27.272  23.257    41.331  44.697    36.295  11.164  4.6598 12.663  4.6217 -1.499409      6.563072 
1 1 1 -10 27 7  o 8.7652  2.8189 -8.4557   25.745  -12.1293  38.334  -5.4373   34.747  8.7895  4.0312 8.7410  3.9414 0.4849815E-01  5.637822 
1 1 1 -10 27 8  o 11.113  3.0996 22.495    27.540  -20.6030  42.477  53.751    36.174  8.8017  4.1081 13.424  4.6426 -4.622793      6.199250 
1 1 1 -10 27 9  o 15.039  3.4076 72.957    28.426  56.178    44.349  84.657    37.033  13.504  5.0756 16.574  4.5482 -3.069654      6.815249 
1 1 1 -10 27 10 o 8.8242  3.8703 5.0702    31.226  0.0000    0.0000  5.0702    31.226  ?       ?      8.8242  3.8703 ?              ?        
1 1 1 -10 27 11 o 11.064  2.6114 31.208    17.958  57.851    26.412  8.3034    24.489  13.868  3.8549 8.2606  3.5239 5.607713       5.222869 
1 1 1 -10 27 12 o 11.055  2.7207 36.733    17.681  32.447    26.443  40.198    23.778  10.585  3.9308 11.525  3.7627 -0.9402514     5.441409 
1 1 1 -10 28 1  o 7.2701  2.3294 -13.5486  18.332  13.493    27.054  -36.5041  24.926  8.8332  3.7334 5.7070  2.7868 3.126193       4.658768 
1 1 1 -10 28 2  o 12.209  2.9323 45.894    20.915  33.886    30.125  57.068    29.060  10.914  4.1643 13.503  4.1295 -2.588103      5.864599 
1 1 1 -10 28 3  o 11.326  2.8722 37.294    19.879  30.516    27.989  44.194    28.239  10.578  4.0192 12.073  4.1042 -1.494805      5.744442 
1 1 1 -10 28 4  o 11.766  2.8370 41.030    19.158  36.603    27.087  45.461    27.099  11.246  4.0071 12.287  4.0172 -1.041394      5.674015 
1 1 1 -10 28 5  o 9.9805  2.7516 15.496    23.221  -39.3205  38.029  48.087    29.323  7.4100  3.5768 12.551  4.1824 -5.140928      5.503288 
1 1 1 -10 28 6  o 10.006  3.0475 13.274    27.297  -7.6754   39.074  33.244    38.150  8.7909  4.0459 11.222  4.5584 -2.431194      6.094937 
1 1 1 -10 28 7  o 7.0272  2.3099 -10.5166  17.497  -5.4592   20.715  -23.1120  32.690  6.6815  3.0251 7.3728  3.4914 -0.6912894     4.619704 
1 1 1 -10 28 8  o 11.205  2.9332 33.774    20.416  22.676    25.699  52.759    33.613  9.6193  3.7966 12.790  4.4723 -3.170661      5.866481 
1 1 1 -10 28 9  o 8.4228  2.5432 10.369    18.023  15.983    22.383  0.0184    30.393  8.6523  3.4997 8.1933  3.6911 0.4589939      5.086417 
1 1 1 -9  0  1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -9  0  2  o 174.181 3.0951 7243.23   256.517 7634.23   369.613 6879.90   356.292 178.723 4.3428 169.640 4.4112 -0.000000      0.000000 
1 1 1 -9  0  3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -9  0  4  o 318.016 4.8606 24160.50  735.958 25061.27  1059.91 23321.88  1022.69 323.743 6.8727 312.290 6.8751 -0.000000      0.000000 
1 1 1 -9  0  5  o 261.893 4.1329 16393.29  515.517 16601.30  734.446 16191.29  723.773 263.532 5.8510 260.254 5.8387 -0.000000      0.000000 
1 1 1 -9  0  6  o 144.312 2.7675 4977.09   190.084 4832.91   266.216 5127.06   271.502 142.174 3.9336 146.450 3.8940 -0.000000      0.000000 
1 1 1 -9  0  7  o 162.459 2.9603 6308.07   228.951 6156.29   321.645 6463.96   325.970 160.472 4.2099 164.446 4.1630 -0.000000      0.000000 
1 1 1 -9  0  8  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -9  0  9  o 234.666 3.7936 13165.89  424.005 13170.98  600.288 13160.82  598.982 234.711 5.3698 234.621 5.3601 -0.000000      0.000000 
1 1 1 -9  0  10 o 95.854  2.3922 2200.39   109.008 2183.65   155.452 2216.59   152.902 95.489  3.4240 96.219  3.3416 -0.000000      0.000000 
1 1 1 -9  0  11 o 81.739  2.3147 1601.77   89.883  1603.27   127.983 1600.31   126.262 81.774  3.2943 81.704  3.2525 -0.000000      0.000000 
1 1 1 -9  0  12 o 103.345 2.4541 2558.20   120.586 2476.51   170.335 2640.26   170.734 101.678 3.5227 105.011 3.4178 -0.000000      0.000000 
1 1 1 -9  0  13 o 183.046 3.1977 8019.80   278.694 8154.58   397.731 7889.79   390.630 184.559 4.5255 181.533 4.5189 -0.000000      0.000000 
1 1 1 -9  0  14 f 119.802 2.5616 3437.30   146.029 3403.40   206.283 3471.36   206.750 119.206 3.6366 120.398 3.6085 -0.000000      0.000000 
1 1 1 -9  0  15 o 118.358 2.5650 3351.89   144.337 3547.16   208.016 3170.58   200.440 121.693 3.5918 115.023 3.6628 -0.000000      0.000000 
1 1 1 -9  0  16 o 58.943  2.3597 838.756   65.778  810.901   93.838  865.666   92.232  57.953  3.4230 59.933  3.2491 -0.000000      0.000000 
1 1 1 -9  0  17 o 28.619  2.9598 207.271   37.116  171.980   50.625  248.288   54.578  25.675  4.5652 31.563  3.7682 -0.000000      0.000000 
1 1 1 -9  0  18 o 19.146  4.0492 109.605   32.530  125.397   45.655  93.320    46.361  21.192  5.2179 17.101  6.1933 -0.000000      0.000000 
1 1 1 -9  0  19 o 48.698  2.3205 575.677   53.316  585.443   75.427  565.925   75.374  49.124  3.2527 48.272  3.3103 -0.000000      0.000000 
1 1 1 -9  0  20 o 52.465  2.2979 667.499   56.933  632.640   79.957  703.347   81.084  51.042  3.3172 53.889  3.1808 -0.000000      0.000000 
1 1 1 -9  0  21 o 26.654  3.7664 199.474   39.304  114.736   54.433  291.785   56.813  19.004  6.6380 34.304  3.5611 -0.000000      0.000000 
1 1 1 -9  0  22 f 41.515  2.6270 425.271   50.125  341.311   68.992  519.135   72.948  36.948  4.0384 46.081  3.3609 -0.000000      0.000000 
1 1 1 -9  0  23 o 15.903  4.4832 85.215    32.806  76.713    43.867  96.005    49.418  14.876  6.1943 16.929  6.4829 -0.000000      0.000000 
1 1 1 -9  0  24 o 56.326  2.3444 778.313   62.419  762.430   86.255  795.774   90.440  55.739  3.2710 56.913  3.3592 -0.000000      0.000000 
1 1 1 -9  0  25 o 10.510  4.0626 41.123    28.493  40.467    35.991  42.225    46.638  10.340  5.4623 10.680  6.0152 -0.000000      0.000000 
1 1 1 -9  0  26 o 52.368  2.4797 691.700   61.037  642.961   81.932  752.480   91.495  50.337  3.4506 54.400  3.5621 -0.000000      0.000000 
1 1 1 -9  0  27 o 8.4344  3.6919 17.668    29.413  -0.6919   37.966  45.230    46.516  6.7150  4.4588 10.154  5.8856 -0.000000      0.000000 
1 1 1 -9  1  1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -9  1  2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -9  1  3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -9  1  4  o 221.324 2.5637 11689.09  270.564 11678.42  382.580 11699.77  382.691 221.222 3.6267 221.425 3.6244 -0.2022247     5.127328 
1 1 1 -9  1  5  o 228.372 2.6211 12445.93  285.440 12466.55  403.986 12425.38  403.362 228.561 3.7067 228.183 3.7071 0.3777008      5.242297 
1 1 1 -9  1  6  o 145.840 2.7823 5073.78   193.495 5073.78   193.495 0.0000    0.0000  145.840 2.7823 ?       ?      ?              ?        
1 1 1 -9  1  7  f 132.512 1.8723 4188.73   118.308 4181.65   167.318 4195.81   167.307 132.400 2.6502 132.624 2.6455 -0.2241211     3.744615 
1 1 1 -9  1  8  o 195.974 2.3550 9163.62   220.061 9298.79   313.116 9031.69   309.344 197.402 3.3264 194.546 3.3346 2.856110       4.710004 
1 1 1 -9  1  9  o 140.205 1.9276 4689.74   128.872 4678.61   181.989 4700.94   182.517 140.038 2.7253 140.372 2.7267 -0.3336792     3.855177 
1 1 1 -9  1  10 o 78.411  1.6037 1466.69   59.961  1455.69   84.730  1477.73   84.867  78.116  2.2746 78.706  2.2612 -0.5894547     3.207368 
1 1 1 -9  1  11 o 137.253 1.9137 4496.04   125.248 4449.38   176.881 4542.96   177.375 136.539 2.7167 137.968 2.6961 -1.429443      3.827450 
1 1 1 -9  1  12 o 103.402 1.7197 2551.94   84.794  2559.44   120.171 2544.49   119.665 103.554 2.4336 103.251 2.4305 0.3028107      3.439424 
1 1 1 -9  1  13 o 34.477  1.8948 283.761   31.141  294.358   44.464  273.560   43.628  35.109  2.6559 33.845  2.7033 1.263988       3.789663 
1 1 1 -9  1  14 f 48.045  1.6434 551.011   37.644  566.276   53.688  536.249   52.796  48.700  2.3119 47.391  2.3363 1.309486       3.286772 
1 1 1 -9  1  15 o 174.263 2.1970 7262.00   182.560 7192.49   257.340 7332.42   259.025 173.423 3.1119 175.103 3.1022 -1.680511      4.393992 
1 1 1 -9  1  16 o 113.037 2.1677 3040.75   110.426 3108.97   191.306 3006.66   135.229 113.916 3.5218 112.157 2.5285 1.759354       4.335445 
1 1 1 -9  1  17 o 51.416  1.6047 631.961   39.340  642.375   55.697  621.594   55.573  51.840  2.2532 50.992  2.2855 0.8472519      3.209384 
1 1 1 -9  1  18 o 28.579  1.9183 195.604   26.136  201.413   37.348  190.029   36.588  28.995  2.7012 28.163  2.7245 0.8324833      3.836580 
1 1 1 -9  1  19 o 118.690 1.8153 3377.45   102.734 3323.76   144.474 3432.36   146.115 117.734 2.5734 119.645 2.5611 -1.911133      3.630618 
1 1 1 -9  1  20 o 33.061  1.7823 262.442   28.070  277.929   39.947  247.338   39.450  34.030  2.4617 32.092  2.5779 1.937557       3.564513 
1 1 1 -9  1  21 o 77.943  1.6496 1459.00   61.312  1449.19   86.667  1468.82   86.749  77.679  2.3397 78.207  2.3261 -0.5277634     3.299292 
1 1 1 -9  1  22 o 69.223  2.0172 1144.57   62.712  1200.62   109.945 1117.53   76.350  70.309  3.2793 68.137  2.3499 2.171913       4.034322 
1 1 1 -9  1  23 o 41.423  1.7447 415.328   34.430  438.311   48.889  392.715   48.495  42.574  2.4081 40.271  2.5254 2.303398       3.489485 
1 1 1 -9  1  24 o 36.730  1.7904 329.685   31.293  308.087   44.490  350.834   44.025  35.505  2.6278 37.955  2.4325 -2.449577      3.580798 
1 1 1 -9  1  25 o 39.033  1.7634 375.792   32.819  370.125   46.393  381.469   46.434  38.729  2.5121 39.337  2.4755 -0.6082611     3.526826 
1 1 1 -9  1  26 o 22.882  2.4327 138.343   25.625  113.598   35.214  166.193   37.359  20.391  3.7600 25.372  3.0878 -4.980587      4.865451 
1 1 1 -9  1  27 f 41.434  1.8367 446.445   36.228  413.157   50.340  482.210   52.179  39.755  2.6555 43.113  2.5381 -3.358109      3.673353 
1 1 1 -9  2  1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -9  2  2  o 130.104 1.8682 4036.79   115.887 4121.40   165.375 3955.15   162.444 131.443 2.6385 128.764 2.6456 2.678650       3.736409 
1 1 1 -9  2  3  o 241.028 2.7349 13862.50  314.297 13609.50  440.927 14123.82  448.127 238.793 3.8723 243.264 3.8632 -4.470901      5.469771 
1 1 1 -9  2  4  o 121.809 1.8117 3538.92   105.227 3590.19   149.473 3488.54   148.163 122.684 2.5550 120.935 2.5693 1.749588       3.623421 
1 1 1 -9  2  5  o 115.764 1.7676 3196.51   97.575  3182.51   137.696 3210.63   138.288 115.510 2.4999 116.019 2.4996 -0.5090866     3.535199 
1 1 1 -9  2  6  o 243.035 2.7469 14096.17  318.320 14262.27  452.747 13933.80  447.643 244.451 3.8840 241.619 3.8852 2.831345       5.493708 
1 1 1 -9  2  7  o 134.296 1.8862 4302.21   120.785 4278.98   170.305 4325.72   171.333 133.931 2.6666 134.660 2.6682 -0.7295685     3.772305 
1 1 1 -9  2  8  o 312.764 3.3803 23362.93  504.119 23624.71  716.959 23106.95  708.971 314.496 4.7808 311.031 4.7802 3.465302       6.760597 
1 1 1 -9  2  9  o 237.199 2.6975 13431.08  305.106 13532.41  432.917 13331.08  430.067 238.088 3.8132 236.310 3.8166 1.778000       5.395036 
1 1 1 -9  2  10 o 134.653 1.8865 4326.31   121.129 4325.81   171.406 4326.81   171.200 134.645 2.6696 134.661 2.6661 -0.1554871E-01 3.772948 
1 1 1 -9  2  11 o 115.455 1.7857 3180.40   98.289  3083.88   138.045 3279.66   139.979 113.677 2.5466 117.232 2.5040 -3.554672      3.571462 
1 1 1 -9  2  12 o 127.391 1.8503 3874.02   112.396 3828.24   158.479 3920.36   159.431 126.633 2.6245 128.148 2.6090 -1.515465      3.700655 
1 1 1 -9  2  13 o 59.917  1.6132 856.950   46.090  865.294   65.454  848.744   64.911  60.207  2.2799 59.628  2.2829 0.5786781      3.226354 
1 1 1 -9  2  14 o 92.710  1.6680 2052.37   73.740  2039.30   104.275 2065.46   104.295 92.414  2.3662 93.006  2.3516 -0.5917969     3.336065 
1 1 1 -9  2  15 o 111.731 2.1780 2980.40   109.240 3000.57   190.040 2970.45   133.500 111.957 3.5597 111.506 2.5107 0.4504852      4.356060 
1 1 1 -9  2  16 o 35.169  2.6922 305.784   43.425  391.966   60.527  214.366   62.339  40.467  3.1366 29.871  4.3764 10.59563       5.384392 
1 1 1 -9  2  17 o 27.164  1.9772 177.322   25.438  153.050   35.856  201.919   36.095  25.279  2.9746 29.050  2.6057 -3.771965      3.954434 
1 1 1 -9  2  18 o 92.817  1.6809 2061.78   74.394  2083.00   105.572 2040.85   104.851 93.292  2.3731 92.343  2.3812 0.9499283      3.361788 
1 1 1 -9  2  19 o 69.557  1.6151 1158.65   53.566  1137.34   75.303  1180.47   76.214  68.908  2.2917 70.205  2.2766 -1.296707      3.230281 
1 1 1 -9  2  20 o 57.345  1.6053 788.511   43.892  803.700   62.219  773.464   61.928  57.897  2.2537 56.793  2.2867 1.104198       3.210601 
1 1 1 -9  2  21 o 78.266  1.6532 1471.30   61.698  1472.88   87.369  1469.72   87.140  78.308  2.3398 78.225  2.3361 0.8301544E-01  3.306330 
1 1 1 -9  2  22 o 27.931  2.4949 177.620   31.766  234.482   55.878  150.467   38.613  30.972  3.7835 24.890  3.2533 6.081457       4.989881 
1 1 1 -9  2  23 o 58.143  1.6359 816.650   45.352  802.243   63.652  831.505   64.636  57.621  2.3166 58.665  2.3105 -1.043461      3.271856 
1 1 1 -9  2  24 o 39.337  1.7542 377.307   32.868  354.536   46.129  400.790   46.845  38.110  2.5383 40.563  2.4219 -2.452106      3.508392 
1 1 1 -9  2  25 o 12.287  3.0696 37.473    24.035  -1.2140   44.987  52.927    28.434  10.520  4.6291 14.054  4.0324 -3.533922      6.139132 
1 1 1 -9  2  26 o 25.751  2.9576 200.020   31.779  129.857   51.653  242.755   40.312  20.600  5.2445 30.901  2.7357 -10.30077      5.915171 
1 1 1 -9  2  27 o 13.935  3.1118 61.156    23.138  61.883    32.200  60.380    33.269  14.048  4.3553 13.822  4.4458 0.2265606      6.223656 
1 1 1 -9  3  1  o 182.551 3.1890 7952.01   277.602 7952.01   277.602 0.0000    0.0000  182.551 3.1890 ?       ?      ?              ?        
1 1 1 -9  3  2  o 167.477 2.1323 6688.86   170.247 6873.22   243.796 6513.39   237.847 169.728 3.0122 165.225 3.0188 4.502914       4.264616 
1 1 1 -9  3  3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -9  3  4  o 60.187  1.6126 864.594   46.245  827.657   65.589  901.108   65.212  58.907  2.3350 61.466  2.2249 -2.559402      3.225270 
1 1 1 -9  3  5  o 40.095  1.7494 387.125   32.880  303.400   46.223  472.880   46.780  35.663  2.7180 44.527  2.2032 -8.864090      3.498817 
1 1 1 -9  3  6  o 213.458 2.4926 10873.34  253.719 10910.43  359.595 10836.58  358.034 213.821 3.5268 213.096 3.5234 0.7247009      4.985290 
1 1 1 -9  3  7  o 153.501 2.0201 5621.25   147.864 5679.86   209.635 5563.22   208.592 154.297 2.8492 152.704 2.8646 1.593033       4.040291 
1 1 1 -9  3  8  o 145.775 1.9744 5069.77   137.245 5102.79   194.458 5036.99   193.733 146.248 2.7884 145.302 2.7961 0.9462280      3.948820 
1 1 1 -9  3  9  o 158.090 2.0557 5962.72   154.958 6075.76   220.393 5852.20   217.917 159.572 2.8964 156.608 2.9181 2.964172       4.111474 
1 1 1 -9  3  10 o 70.934  1.6087 1200.43   54.410  1179.01   76.834  1221.98   77.060  70.299  2.2920 71.570  2.2580 -1.270271      3.217432 
1 1 1 -9  3  11 o 218.384 2.5443 11393.09  264.949 11384.17  374.909 11401.98  374.481 218.298 3.6016 218.469 3.5947 -0.1715088     5.088521 
1 1 1 -9  3  12 o 123.798 1.8313 3658.77   108.102 3691.47   153.163 3626.32   152.597 124.349 2.5830 123.246 2.5965 1.103020       3.662509 
1 1 1 -9  3  13 o 55.838  1.6138 744.302   42.964  726.620   60.571  762.205   60.951  55.170  2.3024 56.506  2.2620 -1.336025      3.227674 
1 1 1 -9  3  14 o 117.266 1.7924 3284.02   100.221 3339.70   142.558 3229.62   140.925 118.249 2.5282 116.282 2.5415 1.966148       3.584846 
1 1 1 -9  3  15 o 114.457 2.5288 3134.83   137.981 3225.20   197.838 3049.23   192.540 116.063 3.5746 112.852 3.5779 3.211212       5.057624 
1 1 1 -9  3  16 o 98.926  2.4028 2344.38   113.339 2343.68   159.389 2345.10   161.198 98.914  3.3792 98.939  3.4167 -0.2477264E-01 4.805555 
1 1 1 -9  3  17 o 83.063  1.6400 1649.06   64.898  1749.05   92.776  1553.26   90.814  85.532  2.2747 80.594  2.3630 4.938026       3.279980 
1 1 1 -9  3  18 o 87.527  1.6700 1833.44   69.698  1865.28   99.080  1802.25   98.062  88.280  2.3537 86.773  2.3699 1.506790       3.340093 
1 1 1 -9  3  19 o 86.129  2.0349 1801.90   78.948  1719.26   134.421 1845.41   97.544  84.495  3.3362 87.763  2.3308 -3.268066      4.069775 
1 1 1 -9  3  20 o 42.010  2.1093 433.624   39.149  401.340   68.572  449.235   47.684  40.743  3.5295 43.277  2.3106 -2.534298      4.218591 
1 1 1 -9  3  21 o 63.142  1.9784 963.135   56.460  953.511   96.381  968.163   69.665  62.792  3.2189 63.492  2.3010 -0.7000084     3.956766 
1 1 1 -9  3  22 o 103.230 2.4967 2597.47   122.877 2666.94   175.276 2530.32   172.311 104.598 3.5141 101.863 3.5474 2.735542       4.993334 
1 1 1 -9  3  23 o 30.017  1.9362 218.475   27.682  207.081   38.117  231.191   40.267  29.190  2.7384 30.843  2.7379 -1.652590      3.872323 
1 1 1 -9  3  24 o 49.020  1.6590 584.858   38.773  580.265   54.258  589.651   55.427  48.830  2.3302 49.209  2.3621 -0.3795929     3.318022 
1 1 1 -9  3  25 o 51.982  1.6892 665.550   41.777  608.283   58.380  725.659   59.811  49.635  2.4665 54.329  2.3087 -4.693447      3.378444 
1 1 1 -9  3  26 o 37.716  2.1945 369.849   37.883  365.128   62.442  372.599   47.656  37.075  3.5320 38.358  2.6054 -1.283836      4.388979 
1 1 1 -9  3  27 o 37.570  2.3855 390.298   40.237  392.583   68.773  389.109   49.616  36.715  3.9282 38.426  2.7078 -1.711716      4.771057 
1 1 1 -9  4  1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -9  4  2  o 162.978 2.9695 6337.42   230.781 6337.42   230.781 0.0000    0.0000  162.978 2.9695 ?       ?      ?              ?        
1 1 1 -9  4  3  o 180.564 3.1612 7779.38   272.184 7779.38   272.184 0.0000    0.0000  180.564 3.1612 ?       ?      ?              ?        
1 1 1 -9  4  4  o 173.819 2.1793 7207.55   180.620 7320.42   257.214 7097.75   253.694 175.161 3.0795 172.477 3.0846 2.684631       4.358646 
1 1 1 -9  4  5  o 173.460 2.1738 7177.13   179.782 7029.98   252.137 7329.32   256.418 171.651 3.0804 175.268 3.0681 -3.616852      4.347622 
1 1 1 -9  4  6  o 140.745 1.9309 4725.19   129.576 4626.67   182.291 4825.80   184.221 139.262 2.7450 142.228 2.7163 -2.966095      3.861789 
1 1 1 -9  4  7  o 141.979 1.9454 4806.08   131.650 5005.78   188.595 4616.29   183.859 144.854 2.7303 139.103 2.7718 5.750763       3.890730 
1 1 1 -9  4  8  o 171.971 2.1674 7052.00   177.668 7306.89   254.919 6811.23   247.755 174.991 3.0550 168.951 3.0752 6.040375       4.334732 
1 1 1 -9  4  9  o 174.962 2.1859 7304.93   182.361 7416.76   259.194 7195.31   256.619 176.288 3.0833 173.635 3.0993 2.652710       4.371823 
1 1 1 -9  4  10 o 168.351 2.1326 6765.21   171.204 6780.24   242.602 6750.30   241.639 168.537 3.0187 168.165 3.0134 0.3721924      4.265293 
1 1 1 -9  4  11 o 121.979 1.8184 3551.43   105.764 3506.98   149.427 3596.04   149.718 121.214 2.5852 122.745 2.5579 -1.530983      3.636801 
1 1 1 -9  4  12 o 109.078 1.7481 2840.37   90.926  2826.82   128.501 2853.96   128.676 108.817 2.4764 109.339 2.4680 -0.5215912     3.496251 
1 1 1 -9  4  13 o 54.426  1.9470 709.031   48.265  702.731   81.162  712.478   60.033  54.224  3.1389 54.629  2.3046 -0.4054527     3.894073 
1 1 1 -9  4  14 o 92.616  2.0381 2051.31   84.662  2046.09   147.197 2053.90   103.494 92.491  3.3375 92.742  2.3402 -0.2509460     4.076204 
1 1 1 -9  4  15 o 194.616 3.3495 9092.55   310.718 9381.61   446.887 8822.04   432.318 197.606 4.7426 191.625 4.7312 5.980255       6.698973 
1 1 1 -9  4  16 o 131.084 2.6721 4121.91   167.019 4112.27   234.874 4131.78   237.551 130.932 3.7619 131.235 3.7960 -0.3030548     5.344278 
1 1 1 -9  4  17 o 142.987 1.9701 4895.36   134.319 4962.76   190.852 4829.21   189.072 143.964 2.7801 142.011 2.7921 1.952789       3.940124 
1 1 1 -9  4  18 o 100.253 1.7229 2406.33   82.352  2460.71   117.127 2353.17   115.811 101.376 2.4229 99.131  2.4500 2.244690       3.445709 
1 1 1 -9  4  19 o 88.805  1.6583 1889.93   70.225  1886.67   99.209  1893.20   99.417  88.728  2.3448 88.882  2.3457 -0.1532516     3.316685 
1 1 1 -9  4  20 o 50.696  1.6392 616.633   39.612  596.270   55.851  637.245   56.192  49.849  2.3496 51.542  2.2863 -1.693039      3.278326 
1 1 1 -9  4  21 o 56.941  1.9650 779.851   50.659  786.975   86.588  776.144   62.465  57.041  3.1834 56.840  2.3046 0.2007942      3.930021 
1 1 1 -9  4  22 o 100.889 2.4756 2483.33   119.070 2422.59   168.494 2543.92   168.288 99.627  3.5467 102.151 3.4548 -2.524719      4.951265 
1 1 1 -9  4  23 o 27.266  1.9922 181.172   25.867  170.227   36.542  192.165   36.621  26.423  2.9002 28.109  2.7321 -1.686001      3.984458 
1 1 1 -9  4  24 o 18.976  2.5147 91.446    22.177  75.661    30.592  108.929   32.196  17.008  3.8603 20.944  3.2237 -3.935770      5.029346 
1 1 1 -9  4  25 o 33.284  1.8614 274.992   29.505  256.151   41.037  295.155   42.451  32.079  2.6827 34.489  2.5813 -2.409836      3.722866 
1 1 1 -9  4  26 o 11.673  3.4062 22.343    29.840  7.2036    37.174  49.769    50.035  9.8261  4.2678 13.520  5.3098 -3.693393      6.812333 
1 1 1 -9  4  27 o 9.9907  3.0001 19.605    24.689  12.094    40.595  24.014    31.102  9.8884  4.3720 10.093  4.1096 -0.2045984     6.000250 
1 1 1 -9  5  1  o 195.614 3.3386 9132.77   311.422 9132.77   311.422 0.0000    0.0000  195.614 3.3386 ?       ?      ?              ?        
1 1 1 -9  5  2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -9  5  3  o 90.143  2.3650 1938.26   101.657 1938.26   101.657 0.0000    0.0000  90.143  2.3650 ?       ?      ?              ?        
1 1 1 -9  5  4  o 89.997  1.6568 1930.92   71.058  2030.16   101.680 1836.19   99.343  92.257  2.3113 87.738  2.3745 4.519043       3.313653 
1 1 1 -9  5  5  o 88.269  1.6463 1858.36   69.291  1840.85   97.542  1876.19   98.448  87.850  2.3285 88.689  2.3279 -0.8391724     3.292509 
1 1 1 -9  5  6  o 125.656 2.2272 3730.72   125.563 3875.88   220.373 3660.95   152.790 127.432 3.6266 123.881 2.5865 3.551338       4.454438 
1 1 1 -9  5  7  o 114.530 2.1522 3113.80   111.016 3178.75   192.560 3081.47   135.869 115.406 3.4991 113.655 2.5070 1.751076       4.304488 
1 1 1 -9  5  8  o 160.510 2.5290 6078.98   181.988 6357.62   320.350 5946.20   221.137 163.163 4.1174 157.858 2.9377 5.305344       5.057977 
1 1 1 -9  5  9  o 65.539  1.6096 1024.09   50.244  1095.97   72.010  955.899   70.138  67.780  2.2280 63.299  2.3237 4.480919       3.219212 
1 1 1 -9  5  10 o 139.814 1.9298 4664.89   128.644 4757.33   183.217 4575.01   180.670 141.181 2.7215 138.448 2.7366 2.732544       3.859506 
1 1 1 -9  5  11 o 55.366  1.6459 731.464   43.451  745.860   61.866  717.450   61.039  55.904  2.3208 54.828  2.3346 1.075348       3.291895 
1 1 1 -9  5  12 o 66.588  1.6034 1058.10   50.892  1100.86   72.577  1016.73   71.383  67.912  2.2411 65.264  2.2937 2.648209       3.206839 
1 1 1 -9  5  13 o 51.745  1.6350 639.270   40.341  640.629   56.996  637.905   57.107  51.800  2.3075 51.689  2.3169 0.1105270      3.269924 
1 1 1 -9  5  14 o 79.330  1.6265 1502.85   61.524  1484.19   86.932  1521.57   87.085  78.836  2.3125 79.823  2.2879 -0.9877548     3.252972 
1 1 1 -9  5  15 o 59.796  2.2806 855.167   64.980  869.367   94.006  842.174   89.922  60.268  3.2711 59.325  3.1787 0.9437218      4.561125 
1 1 1 -9  5  16 o 84.286  2.3328 1702.57   93.738  1736.45   132.208 1668.32   132.925 85.135  3.2566 83.437  3.3409 1.697395       4.665553 
1 1 1 -9  5  17 o 50.883  1.6297 618.954   39.532  632.900   56.675  605.740   55.168  51.441  2.3105 50.326  2.2989 1.115074       3.259303 
1 1 1 -9  5  18 o 120.868 1.8311 3500.57   105.529 3559.84   150.120 3442.66   148.377 121.881 2.5830 119.855 2.5961 2.025841       3.662200 
1 1 1 -9  5  19 o 30.751  1.8726 227.259   27.425  220.042   39.355  234.072   38.238  30.270  2.7265 31.233  2.5675 -0.9628105     3.745111 
1 1 1 -9  5  20 o 56.789  1.6140 773.894   43.673  813.032   62.014  735.383   61.515  58.221  2.2337 55.357  2.3304 2.864571       3.228033 
1 1 1 -9  5  21 o 45.314  2.3636 496.185   50.954  451.365   70.149  546.242   74.135  43.139  3.4101 47.489  3.2738 -4.349396      4.727195 
1 1 1 -9  5  22 o 64.103  2.3050 998.695   70.391  1039.63   102.339 961.940   96.974  65.337  3.2847 62.869  3.2347 2.468750       4.610065 
1 1 1 -9  5  23 o 16.745  2.6873 72.061    20.967  67.852    29.162  76.566    30.166  16.226  3.8305 17.264  3.7700 -1.038261      5.374563 
1 1 1 -9  5  24 o 47.708  1.6977 557.577   38.491  597.693   53.807  515.531   55.085  49.527  2.2783 45.888  2.5174 3.638775       3.395311 
1 1 1 -9  5  25 o 15.119  2.7252 62.280    21.021  90.712    29.544  33.127    29.916  18.556  3.4663 11.681  4.2060 6.875176       5.450304 
1 1 1 -9  5  26 o 9.1219  4.0492 -0.1093   35.163  -0.1093   35.163  0.0000    0.0000  9.1219  4.0492 ?       ?      ?              ?        
1 1 1 -9  5  27 o 9.3400  2.8897 11.446    24.487  -1.5097   40.492  18.916    30.746  9.0921  4.1601 9.5879  4.0120 -0.4958897     5.779465 
1 1 1 -9  6  1  o 146.009 2.4112 5040.50   157.812 5231.50   277.386 4949.09   191.894 148.005 3.9303 144.014 2.7943 3.990936       4.822406 
1 1 1 -9  6  2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -9  6  3  o 60.688  2.3795 878.562   68.861  878.562   68.861  0.0000    0.0000  60.688  2.3795 ?       ?      ?              ?        
1 1 1 -9  6  4  o 106.750 1.7377 2715.71   88.382  2878.06   127.010 2563.28   123.064 109.841 2.4249 103.659 2.4897 6.182144       3.475425 
1 1 1 -9  6  5  o 120.563 1.8053 3465.78   103.743 3617.93   148.399 3320.34   145.085 123.150 2.5270 117.976 2.5790 5.174660       3.610698 
1 1 1 -9  6  6  o 80.858  1.6230 1558.07   62.509  1663.68   89.792  1458.77   87.073  83.514  2.2547 78.201  2.3350 5.313286       3.245933 
1 1 1 -9  6  7  o 80.656  1.6286 1552.05   62.614  1603.80   88.727  1500.72   88.372  81.996  2.2692 79.316  2.3366 2.679939       3.257137 
1 1 1 -9  6  8  o 168.056 2.1375 6735.16   171.216 7006.29   245.913 6480.07   238.527 171.337 3.0099 164.775 3.0357 6.561325       4.274935 
1 1 1 -9  6  9  o 140.003 1.9329 4677.16   129.017 4799.56   183.704 4558.04   181.235 141.811 2.7166 138.195 2.7502 3.615845       3.865711 
1 1 1 -9  6  10 o 170.113 2.1498 6910.09   174.388 6887.69   246.318 6932.60   246.926 169.836 3.0415 170.389 3.0391 -0.5529938     4.299615 
1 1 1 -9  6  11 o 105.133 1.7195 2638.50   86.196  2599.09   121.735 2678.11   122.064 104.345 2.4466 105.921 2.4167 -1.575882      3.438936 
1 1 1 -9  6  12 o 63.411  1.5855 959.846   47.940  974.203   67.926  945.599   67.668  63.884  2.2298 62.938  2.2547 0.9457016      3.171086 
1 1 1 -9  6  13 o 97.637  1.6899 2276.41   78.680  2291.84   111.511 2261.11   111.030 97.967  2.3870 97.308  2.3928 0.6593475      3.379871 
1 1 1 -9  6  14 o 108.972 1.7452 2836.73   90.684  2849.66   128.517 2823.91   127.978 109.220 2.4676 108.725 2.4684 0.4946442      3.490331 
1 1 1 -9  6  15 o 42.572  2.4173 433.808   48.878  487.704   70.355  383.524   67.956  45.134  3.2690 40.009  3.5620 5.125313       4.834636 
1 1 1 -9  6  16 o 62.272  1.9837 929.205   55.932  931.580   69.074  924.683   95.320  62.425  2.3204 62.118  3.2180 0.3072090      3.967362 
1 1 1 -9  6  17 o 31.521  1.8704 238.828   28.000  224.631   40.663  251.630   38.614  30.620  2.7849 32.423  2.4975 -1.803358      3.740778 
1 1 1 -9  6  18 o 64.823  1.6097 1005.86   49.679  1084.70   71.051  930.443   69.488  67.316  2.2135 62.331  2.3379 4.984283       3.219487 
1 1 1 -9  6  19 o 86.607  1.6666 1798.41   68.824  1821.04   97.780  1776.19   96.889  87.147  2.3530 86.066  2.3608 1.081497       3.333149 
1 1 1 -9  6  20 o 90.063  1.6787 1947.42   72.082  1997.05   102.420 1898.70   101.466 91.205  2.3550 88.921  2.3930 2.284096       3.357407 
1 1 1 -9  6  21 f 42.668  2.4611 442.371   50.054  457.192   70.878  427.625   70.696  43.393  3.4254 41.942  3.5348 1.451157       4.922183 
1 1 1 -9  6  22 f 51.424  2.2898 643.490   56.105  673.553   81.279  616.128   77.541  52.569  3.2424 50.280  3.2341 2.288040       4.579591 
1 1 1 -9  6  23 o 10.550  2.8053 20.830    19.542  10.973    28.425  29.666    26.911  9.6762  3.9331 11.423  4.0013 -1.746965      5.610663 
1 1 1 -9  6  24 o 42.569  1.7382 443.928   35.273  444.198   50.519  443.672   49.272  42.568  2.4888 42.571  2.4272 -0.3314972E-02 3.476426 
1 1 1 -9  6  25 o 20.812  2.4362 112.796   23.615  102.981   32.730  123.452   34.104  19.667  3.6236 21.958  3.2571 -2.291582      4.872304 
1 1 1 -9  6  26 o 35.510  2.5061 332.776   37.773  322.037   44.257  361.588   72.488  35.453  2.6179 35.566  4.2741 -0.1136971     5.012132 
1 1 1 -9  6  27 o 15.464  3.7115 89.751    32.700  100.516   47.675  80.186    44.937  16.269  5.3287 14.658  5.1678 1.610986       7.423035 
1 1 1 -9  7  1  o 49.891  2.4724 593.930   58.820  593.930   58.820  0.0000    0.0000  49.891  2.4724 ?       ?      ?              ?        
1 1 1 -9  7  2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -9  7  3  o 155.117 2.9014 5741.85   214.612 5741.85   214.612 0.0000    0.0000  155.117 2.9014 ?       ?      ?              ?        
1 1 1 -9  7  4  o 213.578 3.0594 10838.00  293.087 11066.98  512.488 10726.72  357.279 215.179 4.9946 211.976 3.5346 3.202515       6.118785 
1 1 1 -9  7  5  o 216.990 3.0735 10932.47  296.179 12105.62  537.609 10421.24  354.892 225.047 5.0097 208.934 3.5621 16.11336       6.147007 
1 1 1 -9  7  6  o 126.122 2.2502 3773.65   127.182 3863.58   222.936 3730.26   154.852 127.207 3.6753 125.037 2.5971 2.169579       4.500308 
1 1 1 -9  7  7  o 102.027 1.7066 2483.54   83.027  2515.42   117.602 2451.87   117.234 102.680 2.4019 101.374 2.4252 1.306023       3.413284 
1 1 1 -9  7  8  o 55.746  1.6077 740.746   42.709  778.677   61.374  705.131   59.470  57.129  2.2529 54.363  2.2941 2.765484       3.215355 
1 1 1 -9  7  9  o 164.403 2.1080 6453.05   165.254 6412.45   232.809 6494.29   234.610 163.882 2.9791 164.924 2.9832 -1.042160      4.215983 
1 1 1 -9  7  10 f 90.510  2.3466 1955.21   101.280 1955.21   101.280 0.0000    0.0000  90.510  2.3466 ?       ?      ?              ?        
1 1 1 -9  7  11 o 110.761 1.7553 2928.50   92.681  2829.64   130.139 3030.23   132.023 108.864 2.5069 112.659 2.4575 -3.795715      3.510584 
1 1 1 -9  7  12 o 49.382  1.6424 582.077   38.669  590.222   55.301  574.285   54.091  49.720  2.3325 49.045  2.3129 0.6752701      3.284794 
1 1 1 -9  7  13 o 67.582  1.6142 1090.42   52.004  1128.30   74.066  1053.59   73.034  68.741  2.2596 66.424  2.3058 2.316551       3.228340 
1 1 1 -9  7  14 o 65.094  1.5983 1012.12   49.607  1005.47   70.536  1018.62   69.781  64.882  2.2799 65.307  2.2408 -0.4246826     3.196678 
1 1 1 -9  7  15 o 40.154  2.1478 389.321   38.748  396.347   47.661  375.624   66.548  40.720  2.4545 39.588  3.5252 1.132133       4.295596 
1 1 1 -9  7  16 o 41.778  3.3481 418.643   66.700  0.0000    0.0000  418.643   66.700  ?       ?      41.778  3.3481 ?              ?        
1 1 1 -9  7  17 o 60.039  1.9760 874.504   53.598  898.224   66.471  830.420   90.619  61.270  2.2751 58.807  3.2315 2.463314       3.952067 
1 1 1 -9  7  18 o 32.249  1.8814 249.720   28.877  268.370   40.958  231.287   40.719  33.454  2.5675 31.043  2.7507 2.410341       3.762769 
1 1 1 -9  7  19 o 108.942 1.7646 2848.18   91.656  2924.62   130.653 2774.10   128.613 110.385 2.4821 107.499 2.5090 2.885918       3.529299 
1 1 1 -9  7  20 o 32.414  1.8698 252.801   28.901  251.835   40.751  253.777   40.994  32.352  2.6415 32.476  2.6471 -0.1238708     3.739634 
1 1 1 -9  7  21 f 112.500 2.2198 3048.71   111.793 3013.71   136.087 3121.34   196.048 111.822 2.5522 113.178 3.6326 -1.356598      4.439519 
1 1 1 -9  7  22 o 11.455  2.9553 27.244    21.211  34.821    27.219  15.531    33.844  12.121  4.0291 10.789  4.3245 1.331964       5.910581 
1 1 1 -9  7  23 o 12.822  2.9372 40.686    20.525  43.708    29.415  37.818    28.655  13.187  4.1739 12.458  4.1337 0.7295427      5.874402 
1 1 1 -9  7  24 o 31.773  1.8860 249.112   28.564  258.404   40.708  240.100   40.090  32.369  2.6374 31.177  2.6966 1.191046       3.771925 
1 1 1 -9  7  25 o 21.996  2.3186 124.865   24.290  130.893   34.256  118.769   34.447  22.579  3.1816 21.413  3.3735 1.165888       4.637151 
1 1 1 -9  7  26 o 55.703  2.1930 817.948   53.745  809.237   64.812  837.126   96.165  56.355  2.4118 55.051  3.6633 1.303928       4.385978 
1 1 1 -9  8  1  o 117.739 2.5586 3308.57   143.652 3308.57   143.652 0.0000    0.0000  117.739 2.5586 ?       ?      ?              ?        
1 1 1 -9  8  2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -9  8  3  o 241.838 3.8861 13971.47  448.149 13971.47  448.149 0.0000    0.0000  241.838 3.8861 ?       ?      ?              ?        
1 1 1 -9  8  4  f 143.100 1.9626 4885.07   133.888 5036.46   191.338 4739.82   187.417 145.273 2.7621 140.928 2.7889 4.344467       3.925156 
1 1 1 -9  8  5  o 164.149 4.2084 6438.39   329.414 6438.39   329.414 0.0000    0.0000  164.149 4.2084 ?       ?      ?              ?        
1 1 1 -9  8  6  o 264.885 4.1712 16766.78  526.862 16766.78  526.862 0.0000    0.0000  264.885 4.1712 ?       ?      ?              ?        
1 1 1 -9  8  7  o 115.160 1.7798 3164.21   97.727  3104.35   137.227 3225.81   139.208 114.055 2.5232 116.265 2.5109 -2.210449      3.559642 
1 1 1 -9  8  8  o 96.331  1.6818 2214.32   77.247  2261.76   109.756 2167.76   108.738 97.354  2.3643 95.308  2.3926 2.045639       3.363671 
1 1 1 -9  8  9  o 80.523  2.2874 1547.45   87.831  1547.45   87.831  0.0000    0.0000  80.523  2.2874 ?       ?      ?              ?        
1 1 1 -9  8  10 o 169.970 2.1496 6897.64   174.172 6678.52   243.072 7128.86   249.695 167.196 3.0488 172.743 3.0313 -5.547256      4.299278 
1 1 1 -9  8  11 f 55.805  1.9586 714.973   49.361  659.802   59.786  833.104   87.484  52.569  2.3850 59.041  3.1074 -6.472855      3.917153 
1 1 1 -9  8  12 o 64.300  2.2968 988.614   70.423  987.415   99.574  989.813   99.612  64.261  3.2495 64.339  3.2468 -0.7813263E-01 4.593573 
1 1 1 -9  8  13 o 188.314 2.8187 8431.67   237.990 8690.16   417.269 8307.05   289.736 190.282 4.5987 186.347 3.2606 3.934814       5.637365 
1 1 1 -9  8  14 f 33.831  2.1929 260.299   33.768  319.372   59.257  231.891   41.092  36.520  3.4027 31.142  2.7672 5.378227       4.385853 
1 1 1 -9  8  15 o 81.052  1.6421 1569.90   63.451  1617.62   90.396  1523.55   89.085  82.267  2.3043 79.836  2.3400 2.430954       3.284152 
1 1 1 -9  8  16 f 23.308  2.4303 135.549   25.419  97.002    36.184  173.105   35.716  19.732  3.9829 26.884  2.7861 -7.151859      4.860610 
1 1 1 -9  8  17 o 86.802  1.6581 1803.81   68.630  1797.61   97.018  1810.03   97.097  86.652  2.3480 86.952  2.3418 -0.2997818     3.316143 
1 1 1 -9  8  18 o 64.245  1.6113 988.874   49.360  987.018   69.415  990.772   70.201  64.185  2.2680 64.304  2.2894 -0.1189880     3.222586 
1 1 1 -9  8  19 o 50.229  1.6475 605.510   39.445  589.710   55.983  621.086   55.586  49.573  2.3683 50.885  2.2908 -1.312195      3.294965 
1 1 1 -9  8  20 f 18.031  2.5602 79.676    21.583  111.414   32.105  53.505    29.153  21.470  3.1359 14.593  4.0477 6.876797       5.120321 
1 1 1 -9  8  21 o 39.201  2.1356 358.283   37.589  332.785   45.319  414.496   67.289  37.141  2.5589 41.261  3.4200 -4.120384      4.271276 
1 1 1 -9  8  22 o 34.930  1.7978 295.857   29.919  308.147   42.158  283.385   42.468  35.676  2.4781 34.185  2.6052 1.490768       3.595591 
1 1 1 -9  8  23 o 30.156  1.9265 222.736   27.697  220.156   39.425  225.251   38.920  29.974  2.7583 30.339  2.6902 -0.3647861     3.853014 
1 1 1 -9  8  24 f 33.547  1.8685 278.574   29.889  280.493   42.170  276.637   42.368  33.671  2.6265 33.424  2.6583 0.2470245      3.736941 
1 1 1 -9  8  25 o 10.157  2.7840 20.867    19.521  29.767    27.852  12.273    27.368  11.030  4.0451 9.2841  3.8261 1.746048       5.567984 
1 1 1 -9  8  26 o 11.051  2.9070 32.199    20.874  44.479    30.135  20.872    28.942  12.254  4.2374 9.8479  3.9808 2.406185       5.813989 
1 1 1 -9  9  1  o 148.771 2.0005 5285.03   141.909 5209.74   200.320 5360.88   201.061 147.706 2.8441 149.836 2.8140 -2.129639      4.000960 
1 1 1 -9  9  2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -9  9  3  o 105.986 2.4576 2680.84   124.208 2680.84   124.208 0.0000    0.0000  105.986 2.4576 ?       ?      ?              ?        
1 1 1 -9  9  4  o 53.673  2.0294 687.850   49.200  688.131   60.560  687.305   84.381  53.700  2.3650 53.646  3.2986 0.5413818E-01  4.058795 
1 1 1 -9  9  5  o 89.226  2.3259 1901.27   98.959  1911.37   140.496 1891.33   139.410 89.461  3.2934 88.991  3.2852 0.4698868      4.651834 
1 1 1 -9  9  6  o 160.139 2.9423 6119.93   224.451 5774.50   310.260 6499.19   325.102 155.405 4.1868 164.874 4.1351 -9.469070      5.884562 
1 1 1 -9  9  7  o 231.124 2.6568 12767.52  292.805 12834.84  414.721 12700.59  413.459 231.732 3.7531 230.516 3.7614 1.216385       5.313547 
1 1 1 -9  9  8  o 143.121 1.9565 4890.93   133.522 4839.77   188.341 4942.63   189.319 142.368 2.7743 143.874 2.7595 -1.506088      3.912985 
1 1 1 -9  9  9  o 204.457 2.4301 9992.36   236.919 9956.75   334.228 10028.33  335.887 204.091 3.4343 204.823 3.4390 -0.7314911     4.860159 
1 1 1 -9  9  10 o 96.676  1.6781 2231.31   77.359  2211.73   108.980 2251.20   109.830 96.248  2.3745 97.103  2.3719 -0.8551483     3.356246 
1 1 1 -9  9  11 o 77.923  1.6089 1449.70   59.742  1379.58   83.961  1521.61   85.026  76.013  2.3164 79.834  2.2335 -3.820908      3.217769 
1 1 1 -9  9  12 o 66.945  1.6053 1070.33   51.197  1011.55   72.002  1130.44   72.813  65.083  2.3200 68.806  2.2192 -3.723175      3.210526 
1 1 1 -9  9  13 o 51.354  1.6208 629.850   39.681  649.153   56.435  610.977   55.804  52.133  2.2702 50.575  2.3139 1.557899       3.241590 
1 1 1 -9  9  14 o 127.091 2.2789 3861.92   130.060 3885.60   226.025 3850.20   159.026 127.290 3.7238 126.893 2.6281 0.3970108      4.557800 
1 1 1 -9  9  15 o 55.631  1.6013 739.332   42.427  689.921   59.189  791.547   60.845  53.718  2.3107 57.545  2.2174 -3.826801      3.202513 
1 1 1 -9  9  16 o 35.269  1.7733 297.618   29.813  304.701   42.859  290.978   41.498  35.675  2.5194 34.864  2.4962 0.8112793      3.546614 
1 1 1 -9  9  17 o 36.739  1.7951 324.997   31.168  377.622   44.338  273.585   43.824  39.708  2.3416 33.771  2.7213 5.936211       3.590101 
1 1 1 -9  9  18 o 26.294  2.0265 166.330   25.387  163.336   36.468  169.145   35.364  26.059  2.9347 26.529  2.7954 -0.4701004     4.053036 
1 1 1 -9  9  19 o 46.709  1.6567 523.932   36.877  515.509   52.816  531.943   51.512  46.336  2.3904 47.082  2.2944 -0.7457161     3.313356 
1 1 1 -9  9  20 o 38.744  1.7425 361.090   32.187  356.691   45.025  365.688   46.031  38.504  2.4522 38.983  2.4762 -0.4790764     3.484992 
1 1 1 -9  9  21 o 26.513  2.0754 171.030   26.137  155.639   37.252  185.954   36.681  25.311  3.0865 27.715  2.7754 -2.404833      4.150828 
1 1 1 -9  9  22 o 20.102  2.4716 101.148   23.113  99.768    33.874  102.351   31.615  19.783  3.7275 20.420  3.2468 -0.6364098     4.943290 
1 1 1 -9  9  23 o 34.476  2.2801 293.840   35.224  299.917   61.437  290.863   42.993  34.501  3.7344 34.450  2.6171 0.5036545E-01  4.560122 
1 1 1 -9  9  24 o 27.853  2.4659 195.134   30.930  209.920   53.970  187.903   37.742  28.324  3.9960 27.383  2.8904 0.9402618      4.931783 
1 1 1 -9  9  25 o 36.329  2.2389 339.057   37.107  362.557   62.874  326.496   45.967  36.849  3.5782 35.810  2.6919 1.038506       4.477724 
1 1 1 -9  9  26 o 26.968  2.5521 194.456   31.832  259.321   53.571  159.056   39.576  30.102  3.7321 23.834  3.4822 6.268312       5.104295 
1 1 1 -9  10 1  o 133.934 3.7611 4290.55   240.205 0.0000    0.0000  4290.55   240.205 ?       ?      133.934 3.7611 ?              ?        
1 1 1 -9  10 2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -9  10 3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -9  10 4  f 84.890  2.3434 1719.97   94.860  1719.97   94.860  0.0000    0.0000  84.890  2.3434 ?       ?      ?              ?        
1 1 1 -9  10 5  o 56.276  3.2496 756.625   87.205  756.625   87.205  0.0000    0.0000  56.276  3.2496 ?       ?      ?              ?        
1 1 1 -9  10 6  o 92.542  3.3324 2046.35   147.056 2046.35   147.056 0.0000    0.0000  92.542  3.3324 ?       ?      ?              ?        
1 1 1 -9  10 7  o 94.637  2.3682 2137.91   106.873 2137.91   106.873 0.0000    0.0000  94.637  2.3682 ?       ?      ?              ?        
1 1 1 -9  10 8  o 156.714 2.0523 5866.62   153.367 5912.16   217.477 5821.57   216.316 157.319 2.8990 156.109 2.9059 1.210587       4.104693 
1 1 1 -9  10 9  o 81.456  1.6182 1583.10   62.828  1520.85   87.789  1648.45   89.954  79.815  2.3066 83.097  2.2701 -3.282547      3.236354 
1 1 1 -9  10 10 o 36.533  1.7526 318.924   30.483  296.633   42.914  341.625   43.308  35.242  2.5537 37.824  2.4012 -2.582165      3.505250 
1 1 1 -9  10 11 o 60.082  1.5669 861.618   44.871  825.858   62.879  898.726   64.053  58.811  2.2422 61.353  2.1894 -2.541782      3.133800 
1 1 1 -9  10 12 o 74.145  1.6080 1312.18   56.826  1257.76   79.365  1369.42   81.402  72.568  2.2935 75.723  2.2544 -3.154808      3.215981 
1 1 1 -9  10 13 o 42.961  1.6578 440.818   33.954  450.265   48.640  431.839   47.419  43.410  2.3497 42.513  2.3391 0.8970680      3.315527 
1 1 1 -9  10 14 o 24.424  2.9979 146.020   34.021  129.868   47.837  162.552   48.394  22.832  4.5534 26.017  3.9009 -3.184633      5.995878 
1 1 1 -9  10 15 o 66.466  1.5938 1056.36   50.503  1027.65   71.081  1085.62   71.767  65.552  2.2740 67.379  2.2337 -1.827049      3.187507 
1 1 1 -9  10 16 o 18.108  2.5717 80.836    21.778  96.418    31.005  65.662    30.597  20.032  3.2458 16.184  3.9900 3.848204       5.143459 
1 1 1 -9  10 17 o 55.301  1.9776 737.772   49.290  723.686   84.456  745.048   60.699  54.833  3.2300 55.768  2.2825 -0.9351654     3.955134 
1 1 1 -9  10 18 o 62.027  1.6174 922.628   47.830  945.665   67.869  899.896   67.417  62.800  2.2664 61.255  2.3081 1.545033       3.234739 
1 1 1 -9  10 19 f 107.963 1.7731 2802.15   91.283  2831.82   129.463 2772.83   128.727 108.534 2.5015 107.393 2.5137 1.140686       3.546282 
1 1 1 -9  10 20 o 48.534  1.6490 567.390   38.063  518.316   53.642  617.156   54.019  46.400  2.4244 50.667  2.2358 -4.267731      3.297970 
1 1 1 -9  10 21 o 39.919  1.7343 385.196   32.998  392.546   46.279  377.595   47.063  40.316  2.4073 39.522  2.4973 0.7943993      3.468626 
1 1 1 -9  10 22 o 18.144  2.6893 84.806    22.522  85.744    32.108  83.896    31.602  18.242  3.8138 18.046  3.7928 0.1958160      5.378698 
1 1 1 -9  10 23 o 24.294  2.1211 146.630   24.557  151.106   34.564  142.068   34.898  24.689  2.9358 23.899  3.0621 0.7898540      4.242154 
1 1 1 -9  10 24 o 35.238  1.8753 310.823   31.429  316.634   43.200  304.289   45.810  35.656  2.5408 34.821  2.7589 0.8348160      3.750632 
1 1 1 -9  10 25 o 65.532  1.7305 1088.65   54.058  1126.69   76.912  1051.51   75.994  66.710  2.4178 64.354  2.4764 2.355949       3.460991 
1 1 1 -9  10 26 o 20.486  2.7722 128.835   26.058  90.763    37.439  164.607   36.290  16.536  4.5871 24.436  3.1144 -7.900606      5.544453 
1 1 1 -9  11 1  o 100.563 2.4126 2414.72   115.692 2414.72   115.692 0.0000    0.0000  100.563 2.4126 ?       ?      ?              ?        
1 1 1 -9  11 2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -9  11 3  o 78.770  2.3103 1481.21   86.780  1481.21   86.780  0.0000    0.0000  78.770  2.3103 ?       ?      ?              ?        
1 1 1 -9  11 4  o 181.614 4.4964 7900.46   389.402 7900.46   389.402 0.0000    0.0000  181.614 4.4964 ?       ?      ?              ?        
1 1 1 -9  11 5  o 148.856 2.8175 5299.17   199.915 5512.44   286.269 5096.15   279.306 151.782 3.9552 145.930 4.0138 5.851471       5.635095 
1 1 1 -9  11 6  o 108.306 2.4655 2804.93   127.283 2909.29   180.690 2702.12   179.329 110.311 3.4351 106.302 3.5378 4.008949       4.931054 
1 1 1 -9  11 7  o 184.885 2.7946 8252.59   233.129 8408.84   288.061 7955.98   396.888 187.562 3.2208 182.209 4.5679 5.352585       5.589190 
1 1 1 -9  11 8  o 96.735  2.0309 2204.05   88.518  2141.74   107.948 2331.93   154.657 94.709  2.3902 98.761  3.2840 -4.051865      4.061757 
1 1 1 -9  11 9  o 37.956  1.7106 344.508   30.917  359.081   43.262  329.296   44.199  38.779  2.3395 37.132  2.4962 1.646954       3.421184 
1 1 1 -9  11 10 o 94.704  1.6583 2141.78   74.885  2130.98   105.378 2152.81   106.437 94.463  2.3394 94.945  2.3509 -0.4816971     3.316567 
1 1 1 -9  11 11 o 34.360  1.7770 281.938   29.081  301.206   41.624  263.564   40.647  35.508  2.4583 33.212  2.5666 2.295696       3.553939 
1 1 1 -9  11 12 o 97.810  1.6946 2285.51   79.011  2202.25   110.952 2371.17   112.541 96.001  2.4237 99.620  2.3691 -3.618759      3.389249 
1 1 1 -9  11 13 o 63.410  1.5949 961.060   48.198  921.247   67.968  1001.33   68.358  62.087  2.2958 64.734  2.2145 -2.647629      3.189732 
1 1 1 -9  11 14 o 61.044  2.2446 893.411   65.333  882.477   92.555  904.270   92.235  60.669  3.1993 61.419  3.1493 -0.7498436     4.489276 
1 1 1 -9  11 15 o 38.547  1.7029 355.619   31.204  319.274   43.551  393.961   44.732  36.517  2.5010 40.576  2.3119 -4.059231      3.405860 
1 1 1 -9  11 16 o 49.044  1.6275 575.690   37.937  514.638   52.811  640.788   54.532  46.350  2.3894 51.737  2.2104 -5.387264      3.255014 
1 1 1 -9  11 17 o 55.120  2.2716 732.788   59.628  768.624   83.845  696.117   84.817  56.502  3.1119 53.737  3.3100 2.765202       4.543125 
1 1 1 -9  11 18 o 40.069  1.6995 385.824   32.364  346.407   45.391  426.579   46.156  37.973  2.5068 42.165  2.2956 -4.191353      3.399081 
1 1 1 -9  11 19 o 46.874  1.6744 528.136   37.424  535.245   52.939  521.035   52.911  47.192  2.3525 46.556  2.3834 0.6355782      3.348819 
1 1 1 -9  11 20 o 27.392  2.6189 197.726   30.494  149.261   50.389  225.731   38.303  24.210  4.5313 30.574  2.6272 -6.364075      5.237871 
1 1 1 -9  11 21 o 23.490  2.1546 134.610   24.129  131.941   33.709  137.414   34.554  23.253  3.0401 23.728  3.0540 -0.4748993     4.309181 
1 1 1 -9  11 22 f 16.147  2.7936 68.101    21.310  67.806    31.040  68.363    29.310  16.092  4.0485 16.201  3.8506 -0.1088409     5.587286 
1 1 1 -9  11 23 o 49.893  1.6829 611.262   40.036  613.449   56.985  609.130   56.260  49.974  2.3913 49.812  2.3686 0.1624260      3.365763 
1 1 1 -9  11 24 f 44.619  1.7619 498.054   37.486  498.117   53.134  497.992   52.894  44.617  2.4974 44.621  2.4859 -0.4089355E-02 3.523753 
1 1 1 -9  11 25 o 21.919  2.9945 141.502   29.450  136.263   48.242  144.614   37.183  20.748  4.9459 23.089  3.3772 -2.340797      5.988942 
1 1 1 -9  12 1  o 131.980 1.8825 4160.06   118.432 4004.31   166.018 4321.44   168.998 129.463 2.6892 134.497 2.6350 -5.034393      3.765027 
1 1 1 -9  12 2  o 158.536 2.9197 6006.21   220.724 0.0000    0.0000  6006.21   220.724 ?       ?      158.536 2.9197 ?              ?        
1 1 1 -9  12 3  o 109.876 1.7428 2883.48   91.278  2784.87   128.824 2982.89   129.350 107.987 2.5018 111.766 2.4270 -3.778770      3.485583 
1 1 1 -9  12 4  o 74.832  2.0008 1356.36   66.755  1284.98   115.835 1391.86   81.683  73.309  3.3136 76.355  2.2434 -3.046234      4.001602 
1 1 1 -9  12 5  o 83.074  2.2935 1648.63   90.685  1512.76   126.339 1793.03   130.248 79.540  3.3309 86.608  3.1538 -7.068069      4.587078 
1 1 1 -9  12 6  o 109.439 2.4674 2864.58   128.737 2942.49   182.864 2788.03   181.270 110.918 3.4574 107.961 3.5211 2.956581       4.934721 
1 1 1 -9  12 7  o 130.250 2.2771 4039.08   133.499 4108.31   231.578 4004.62   163.379 131.023 3.7065 129.477 2.6462 1.546097       4.554188 
1 1 1 -9  12 8  o 141.523 1.9426 4785.26   131.089 4724.57   184.582 4847.03   186.204 140.617 2.7528 142.429 2.7416 -1.812027      3.885136 
1 1 1 -9  12 9  o 128.650 1.8518 3952.83   113.574 3833.49   158.985 4077.19   162.302 126.667 2.6322 130.634 2.6055 -3.966965      3.703619 
1 1 1 -9  12 10 o 45.659  1.6195 498.572   35.200  465.880   49.862  531.049   49.699  44.162  2.3678 47.156  2.2102 -2.993450      3.239014 
1 1 1 -9  12 11 o 29.418  1.8575 207.033   26.027  195.406   36.789  218.685   36.827  28.589  2.6986 30.248  2.5532 -1.659327      3.715021 
1 1 1 -9  12 12 o 61.714  1.5856 910.170   46.648  881.170   65.816  939.444   66.125  60.724  2.2729 62.704  2.2115 -1.979580      3.171291 
1 1 1 -9  12 13 o 90.208  1.6484 1945.55   70.900  1904.46   99.826  1987.39   100.716 89.245  2.3457 91.171  2.3166 -1.925522      3.296869 
1 1 1 -9  12 14 o 15.596  3.3630 58.351    28.039  39.444    40.171  76.313    39.154  13.728  4.8811 17.464  4.6275 -3.736329      6.725968 
1 1 1 -9  12 15 o 61.636  1.5970 908.599   46.907  864.969   65.401  954.818   67.314  60.111  2.2816 63.161  2.2350 -3.050045      3.193907 
1 1 1 -9  12 16 o 40.783  1.6745 398.659   32.564  399.852   45.864  397.446   46.244  40.846  2.3547 40.721  2.3815 0.1254730      3.349086 
1 1 1 -9  12 17 o 61.826  3.1512 921.483   92.904  921.483   92.904  0.0000    0.0000  61.826  3.1512 ?       ?      ?              ?        
1 1 1 -9  12 18 o 59.147  2.0079 843.858   53.029  845.601   64.594  840.256   92.870  59.350  2.2824 58.943  3.3042 0.4072952      4.015816 
1 1 1 -9  12 19 o 28.401  2.3804 195.148   29.827  194.003   35.901  197.702   53.596  28.364  2.6543 28.439  3.9522 -0.7487297E-01 4.760793 
1 1 1 -9  12 20 o 11.064  3.2451 10.066    28.099  16.326    37.186  1.7330    42.901  11.247  4.5242 10.881  4.6536 0.3654242      6.490298 
1 1 1 -9  12 21 o 10.979  2.8140 25.339    19.298  33.002    26.129  16.142    28.624  11.776  3.9482 10.183  4.0107 1.593349       5.627955 
1 1 1 -9  12 22 o 54.507  1.6794 726.009   43.590  749.803   60.772  700.795   62.559  55.469  2.2976 53.546  2.4501 1.922726       3.358836 
1 1 1 -9  12 23 o 44.489  1.7299 489.307   36.696  493.677   51.682  484.863   52.112  44.703  2.4245 44.274  2.4683 0.4290237      3.459868 
1 1 1 -9  12 24 o 34.393  1.9124 301.188   31.256  271.150   43.795  332.368   44.620  32.549  2.8217 36.238  2.5822 -3.689587      3.824865 
1 1 1 -9  12 25 o 27.695  3.1706 230.293   41.302  211.312   53.496  258.301   64.986  26.668  4.2068 28.723  4.7447 -2.054420      6.341106 
1 1 1 -9  13 1  o 91.393  1.6603 1995.42   72.329  1927.06   102.151 2064.16   102.427 89.820  2.3850 92.965  2.3105 -3.145355      3.320653 
1 1 1 -9  13 2  o 112.316 2.4918 3013.43   133.456 3013.43   133.456 0.0000    0.0000  112.316 2.4918 ?       ?      ?              ?        
1 1 1 -9  13 3  o 11.803  2.9378 28.012    20.380  36.875    31.694  21.765    26.610  12.868  4.3482 10.739  3.9516 2.129694       5.875523 
1 1 1 -9  13 4  o 107.303 2.4524 2754.64   125.397 2619.14   176.107 2893.99   178.595 104.620 3.5300 109.987 3.4052 -5.366272      4.904772 
1 1 1 -9  13 5  o 117.029 2.5283 3275.21   141.001 3115.40   196.779 3443.84   202.142 114.092 3.6170 119.965 3.5336 -5.873718      5.056553 
1 1 1 -9  13 6  o 24.870  3.0041 150.937   34.559  176.743   49.649  126.683   48.133  27.167  3.8325 22.572  4.6272 4.595186       6.008251 
1 1 1 -9  13 7  o 84.848  2.2961 1722.30   92.886  1748.54   131.019 1695.79   131.706 85.501  3.2135 84.196  3.2804 1.305092       4.592171 
1 1 1 -9  13 8  o 88.412  2.3219 1866.97   97.889  1866.97   97.889  0.0000    0.0000  88.412  2.3219 ?       ?      ?              ?        
1 1 1 -9  13 9  o 104.917 1.7133 2629.43   85.699  2702.33   122.047 2558.52   120.363 106.353 2.4066 103.482 2.4392 2.871483       3.426537 
1 1 1 -9  13 10 o 120.475 1.8021 3469.05   103.523 3434.13   145.568 3504.79   147.254 119.862 2.5469 121.089 2.5503 -1.226555      3.604198 
1 1 1 -9  13 11 o 47.849  1.6283 547.342   37.123  520.763   52.357  574.214   52.645  46.678  2.3523 49.020  2.2522 -2.341995      3.256614 
1 1 1 -9  13 12 o 63.749  1.5804 971.436   48.042  959.263   67.726  983.764   68.158  63.347  2.2421 64.152  2.2281 -0.8049278     3.160876 
1 1 1 -9  13 13 o 37.997  2.4179 345.462   43.809  345.462   43.809  0.0000    0.0000  37.997  2.4179 ?       ?      ?              ?        
1 1 1 -9  13 14 o 84.862  2.0518 1775.18   78.111  1882.12   97.132  1579.42   131.415 88.676  2.2971 81.047  3.4004 7.629295       4.103528 
1 1 1 -9  13 15 o 15.240  2.7754 58.074    20.307  63.219    29.358  53.353    28.119  15.867  3.9063 14.614  3.9436 1.252445       5.550817 
1 1 1 -9  13 16 o 67.488  1.5981 1092.09   51.414  1068.95   73.062  1114.79   72.363  66.774  2.2946 68.201  2.2251 -1.427811      3.196236 
1 1 1 -9  13 17 o 86.946  2.3632 1823.99   97.800  1675.58   135.521 1985.28   141.277 83.236  3.4144 90.656  3.2681 -7.420258      4.726372 
1 1 1 -9  13 18 o 68.993  1.6145 1143.43   53.113  1130.09   74.633  1157.12   75.603  68.585  2.2820 69.400  2.2845 -0.8147507     3.229042 
1 1 1 -9  13 19 o 45.727  1.6674 503.615   36.356  497.757   51.152  509.595   51.683  45.458  2.3598 45.996  2.3564 -0.5380287     3.334823 
1 1 1 -9  13 20 o 62.090  2.3160 943.393   68.563  929.941   96.088  957.346   97.861  61.642  3.2690 62.538  3.2816 -0.8954582     4.631942 
1 1 1 -9  13 21 o 35.489  1.8283 307.162   30.765  265.863   42.775  351.422   44.281  32.976  2.7203 38.003  2.4435 -5.027782      3.656576 
1 1 1 -9  13 22 o 25.563  2.1029 162.818   25.592  168.418   35.637  156.856   36.774  26.055  2.8683 25.071  3.0760 0.9833889      4.205837 
1 1 1 -9  13 23 o 8.5954  2.4964 -1.4178   18.762  -32.1053  27.069  26.953    26.027  6.4875  3.1016 10.703  3.9126 -4.215763      4.992839 
1 1 1 -9  13 24 o 22.138  2.5193 135.010   25.628  151.842   35.570  116.837   36.958  24.011  3.1066 20.264  3.9668 3.747793       5.038505 
1 1 1 -9  13 25 o 10.651  3.1759 26.974    28.490  40.047    35.444  3.1049    47.892  11.494  4.4819 9.8079  4.5011 1.686176       6.351896 
1 1 1 -9  14 1  o 131.051 1.8763 4105.69   117.248 4041.80   165.364 4170.27   166.266 130.025 2.6671 132.078 2.6399 -2.053741      3.752654 
1 1 1 -9  14 2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -9  14 3  o 36.435  1.7639 320.123   30.361  281.348   44.068  355.154   41.887  34.309  2.6937 38.561  2.2780 -4.252003      3.527762 
1 1 1 -9  14 4  o 61.727  2.2516 912.536   66.202  882.951   94.836  940.655   92.456  60.744  3.2741 62.710  3.0918 -1.965809      4.503199 
1 1 1 -9  14 5  o 69.502  2.2515 1156.01   74.512  1077.14   104.685 1236.99   106.079 67.092  3.2721 71.912  3.0935 -4.819946      4.502928 
1 1 1 -9  14 6  o 46.866  2.2772 525.511   50.879  541.492   72.372  509.892   71.544  47.572  3.1903 46.160  3.2503 1.412041       4.554378 
1 1 1 -9  14 7  o 112.047 2.4881 3005.70   132.915 2940.93   186.092 3073.15   189.905 110.814 3.5217 113.279 3.5157 -2.464523      4.976139 
1 1 1 -9  14 8  o 130.512 1.8721 4072.07   116.511 4049.77   164.342 4094.60   165.205 130.153 2.6480 130.872 2.6473 -0.7186279     3.744291 
1 1 1 -9  14 9  o 63.203  1.5872 954.412   47.832  953.200   67.151  955.660   68.150  63.163  2.2295 63.243  2.2598 -0.7963943E-01 3.174490 
1 1 1 -9  14 10 o 32.420  1.7761 251.570   27.423  265.831   38.737  237.244   38.826  33.344  2.4363 31.495  2.5852 1.849386       3.552267 
1 1 1 -9  14 11 o 74.173  1.5919 1315.40   56.298  1337.12   79.544  1293.60   79.692  74.788  2.2305 73.558  2.2720 1.230614       3.183843 
1 1 1 -9  14 12 o 18.656  2.4427 85.060    21.261  92.441    30.325  77.925    29.817  19.627  3.2402 17.686  3.6564 1.941414       4.885463 
1 1 1 -9  14 13 o 94.162  1.6702 2121.52   74.947  2020.97   104.863 2226.51   107.156 91.877  2.3935 96.446  2.3300 -4.569313      3.340304 
1 1 1 -9  14 14 o 37.731  1.7364 341.154   31.207  319.790   43.753  363.277   44.524  36.525  2.5121 38.938  2.3979 -2.413586      3.472861 
1 1 1 -9  14 15 o 41.403  1.6558 410.972   32.689  414.837   46.275  407.122   46.185  41.598  2.3328 41.208  2.3504 0.3903046      3.311575 
1 1 1 -9  14 16 o 16.109  2.6787 65.373    20.230  66.482    28.868  64.302    28.357  16.244  3.7954 15.975  3.7813 0.2684240      5.357490 
1 1 1 -9  14 17 o 79.834  2.3021 1541.06   87.601  1480.09   122.743 1604.37   125.063 78.213  3.2911 81.456  3.2198 -3.243065      4.604122 
1 1 1 -9  14 18 o 45.874  1.6664 506.061   36.406  542.140   52.184  471.849   50.815  47.475  2.3051 44.273  2.4070 3.202065       3.332753 
1 1 1 -9  14 19 o 66.595  1.6223 1069.45   51.513  1070.97   72.409  1067.90   73.301  66.648  2.2783 66.542  2.3101 0.1061401      3.244606 
1 1 1 -9  14 20 o 36.414  2.5178 328.473   43.499  334.516   59.019  321.286   64.362  36.853  3.3584 35.974  3.7520 0.8786469      5.035507 
1 1 1 -9  14 21 o 98.591  1.7608 2371.70   82.667  2209.49   114.361 2549.21   119.636 95.035  2.5236 102.148 2.4561 -7.113274      3.521501 
1 1 1 -9  14 22 o 34.880  1.8194 301.140   30.216  297.301   41.513  305.465   44.066  34.675  2.5107 35.085  2.6339 -0.4098091     3.638807 
1 1 1 -9  14 23 o 9.7358  2.9112 11.169    22.247  11.725    38.522  10.891    27.252  10.337  4.4149 9.1347  3.7958 1.202028       5.822364 
1 1 1 -9  14 24 o 16.843  2.8116 83.569    22.298  72.638    31.030  95.242    32.064  15.549  4.1193 18.137  3.8277 -2.588131      5.623149 
1 1 1 -9  15 1  o 49.572  2.3081 587.333   54.559  587.333   54.559  0.0000    0.0000  49.572  2.3081 ?       ?      ?              ?        
1 1 1 -9  15 2  o 106.552 2.4478 2713.93   124.372 2713.93   124.372 0.0000    0.0000  106.552 2.4478 ?       ?      ?              ?        
1 1 1 -9  15 3  o 42.838  1.6637 439.749   33.854  422.189   49.503  455.177   46.401  42.027  2.4701 43.648  2.2294 -1.621284      3.327384 
1 1 1 -9  15 4  o 74.383  2.2930 1326.35   80.791  1133.93   112.613 1530.42   115.972 68.799  3.4326 79.968  3.0413 -11.16923      4.586083 
1 1 1 -9  15 5  o 63.498  2.2740 964.792   68.552  1091.11   98.755  847.319   95.236  67.519  3.0672 59.478  3.3579 8.041687       4.547901 
1 1 1 -9  15 6  o 55.706  2.2696 743.706   59.699  885.460   86.201  613.049   82.759  60.829  2.9718 50.584  3.4310 10.24550       4.539120 
1 1 1 -9  15 7  o 84.630  2.3019 1715.47   92.885  1710.51   130.387 1720.59   132.353 84.508  3.2356 84.752  3.2749 -0.2438889     4.603724 
1 1 1 -9  15 8  o 67.583  3.1064 1093.91   100.112 1093.91   100.112 0.0000    0.0000  67.583  3.1064 ?       ?      ?              ?        
1 1 1 -9  15 9  o 89.591  1.6437 1918.94   70.219  1910.91   98.861  1927.12   99.754  89.403  2.3190 89.780  2.3301 -0.3773804     3.287372 
1 1 1 -9  15 10 o 73.582  2.2363 1294.55   78.466  1294.55   78.466  0.0000    0.0000  73.582  2.2363 ?       ?      ?              ?        
1 1 1 -9  15 11 o 34.901  1.7375 292.359   28.785  260.091   40.660  324.782   40.757  32.958  2.5872 36.845  2.3198 -3.886753      3.474900 
1 1 1 -9  15 12 o 47.662  1.6120 544.967   36.538  503.019   51.987  585.916   51.363  45.837  2.3785 49.486  2.1766 -3.649635      3.224097 
1 1 1 -9  15 13 o 121.455 2.2501 3557.96   122.678 3516.08   212.266 3578.96   150.327 120.739 3.6868 122.172 2.5804 -1.433044      4.500119 
1 1 1 -9  15 14 o 27.794  1.9317 185.474   25.592  178.308   35.826  192.942   36.571  27.245  2.7576 28.344  2.7058 -1.099903      3.863393 
1 1 1 -9  15 15 f 45.183  1.6422 489.462   35.371  502.858   50.748  476.807   49.325  45.783  2.3245 44.582  2.3202 1.201168       3.284301 
1 1 1 -9  15 16 o 39.211  1.6929 369.551   31.631  354.935   44.842  384.026   44.625  38.433  2.4469 39.990  2.3402 -1.557247      3.385781 
1 1 1 -9  15 17 f 59.465  2.2546 856.385   63.901  892.577   90.937  821.082   89.812  60.720  3.1407 58.210  3.2356 2.509628       4.509242 
1 1 1 -9  15 18 f 62.158  1.6132 930.648   47.809  948.298   67.628  913.014   67.595  62.753  2.2600 61.563  2.3026 1.190113       3.226358 
1 1 1 -9  15 19 o 49.648  1.6390 595.749   38.795  579.034   54.487  612.935   55.250  48.937  2.3349 50.359  2.3008 -1.422344      3.278034 
1 1 1 -9  15 20 o 53.557  2.0426 698.512   48.587  688.947   58.731  719.254   86.487  53.255  2.3127 53.858  3.3676 -0.6033440     4.085252 
1 1 1 -9  15 21 o 20.374  2.4330 106.202   23.094  101.296   33.028  110.896   32.304  19.715  3.6476 21.034  3.2208 -1.319492      4.866057 
1 1 1 -9  15 22 o 19.665  2.4229 102.318   21.901  116.889   30.292  86.361    31.701  21.484  2.9568 17.846  3.8391 3.638353       4.845743 
1 1 1 -9  15 23 o 11.625  3.2470 32.700    26.532  34.697    39.143  31.002    36.086  11.852  4.6832 11.399  4.4989 0.4538450      6.494015 
1 1 1 -9  15 24 o 20.030  2.5091 115.073   23.335  127.153   33.072  103.097   32.929  21.442  3.2347 18.618  3.8366 2.823545       5.018256 
1 1 1 -9  16 1  o 56.896  1.5781 773.793   42.807  784.175   61.220  763.862   59.879  57.269  2.2418 56.523  2.2216 0.7451668      3.156128 
1 1 1 -9  16 2  o 59.867  2.2454 856.809   64.100  856.809   64.100  0.0000    0.0000  59.867  2.2454 ?       ?      ?              ?        
1 1 1 -9  16 3  o 42.767  2.3906 437.360   48.752  437.360   48.752  0.0000    0.0000  42.767  2.3906 ?       ?      ?              ?        
1 1 1 -9  16 4  o 43.701  2.3967 462.920   49.181  372.068   69.769  552.651   69.337  39.368  3.7166 48.035  3.0271 -8.667168      4.793345 
1 1 1 -9  16 5  o 33.654  2.6140 271.176   40.830  362.653   60.373  194.072   55.428  38.897  3.2549 28.411  4.0912 10.48600       5.228078 
1 1 1 -9  16 6  o 42.460  2.3577 433.522   47.388  499.523   67.635  369.882   66.414  45.659  3.1064 39.261  3.5475 6.398582       4.715343 
1 1 1 -9  16 7  o 79.332  2.2779 1508.55   86.163  1479.98   120.899 1538.04   122.829 78.568  3.2270 80.096  3.2160 -1.527672      4.555842 
1 1 1 -9  16 8  o 50.816  2.2336 617.967   54.068  582.866   74.688  656.614   78.371  49.302  3.1769 52.331  3.1406 -3.029503      4.467241 
1 1 1 -9  16 9  o 8.1314  2.3844 -7.9448   17.512  19.247    23.850  -39.7555  25.796  10.116  3.7378 6.1463  2.9615 3.970146       4.768816 
1 1 1 -9  16 10 o 50.999  1.5954 622.107   38.726  571.919   54.116  674.785   55.442  48.887  2.3214 53.112  2.1891 -4.225533      3.190769 
1 1 1 -9  16 11 o 35.566  1.7158 302.168   29.024  273.156   40.039  334.293   42.133  33.767  2.4866 37.364  2.3648 -3.596638      3.431507 
1 1 1 -9  16 12 o 42.937  1.6466 441.556   33.699  423.921   47.303  459.730   48.021  42.064  2.3583 43.810  2.2987 -1.745892      3.293212 
1 1 1 -9  16 13 o 34.142  2.6848 289.478   41.583  187.182   58.303  395.388   59.324  27.752  4.4058 40.533  3.0694 -12.78086      5.369534 
1 1 1 -9  16 14 o 66.946  1.6022 1074.84   51.131  1040.25   72.059  1109.91   72.563  65.857  2.2946 68.036  2.2366 -2.179237      3.204334 
1 1 1 -9  16 15 o 56.547  1.5887 767.319   42.838  768.498   60.693  766.148   60.473  56.590  2.2491 56.504  2.2444 0.8584213E-01  3.177415 
1 1 1 -9  16 16 o 59.390  1.5938 847.446   45.102  805.092   63.435  890.742   64.137  57.881  2.2983 60.900  2.2086 -3.019382      3.187506 
1 1 1 -9  16 17 o 66.922  1.9218 1054.16   58.307  996.000   71.215  1172.43   101.551 64.316  2.3221 69.529  3.0629 -5.212807      3.843633 
1 1 1 -9  16 18 o 17.175  2.6503 75.190    21.115  66.809    29.428  84.084    30.315  16.146  3.8722 18.203  3.6199 -2.057257      5.300676 
1 1 1 -9  16 19 o 36.711  1.7655 327.760   30.890  333.338   43.219  321.934   44.165  37.044  2.4466 36.377  2.5461 0.6670265      3.531083 
1 1 1 -9  16 20 o 44.058  1.6895 474.858   35.436  500.694   49.797  448.351   50.439  45.311  2.3047 42.805  2.4711 2.505310       3.379041 
1 1 1 -9  16 21 o 16.174  2.7378 70.523    21.015  84.421    29.904  56.963    29.538  17.849  3.6370 14.500  4.0931 3.348871       5.475510 
1 1 1 -9  16 22 o 15.015  2.7408 62.176    19.808  52.324    26.759  74.117    29.459  13.696  3.9061 16.334  3.8459 -2.637447      5.481696 
1 1 1 -9  16 23 o 27.449  2.9139 220.873   36.409  184.215   52.557  254.697   50.485  24.465  4.6756 30.434  3.4788 -5.968676      5.827766 
1 1 1 -9  17 1  o 33.755  1.7613 272.784   28.342  274.399   40.642  271.254   39.543  33.851  2.5178 33.659  2.4637 0.1913910      3.522686 
1 1 1 -9  17 2  o 50.582  2.2748 612.090   54.870  612.090   54.870  0.0000    0.0000  50.582  2.2748 ?       ?      ?              ?        
1 1 1 -9  17 3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -9  17 4  o 35.775  2.5288 309.064   42.892  274.585   61.193  342.365   60.138  33.786  3.7982 37.764  3.3395 -3.978062      5.057561 
1 1 1 -9  17 5  o 45.099  2.3277 487.271   49.972  529.185   72.244  448.816   69.198  46.961  3.2261 43.237  3.3563 3.724209       4.655383 
1 1 1 -9  17 6  o 81.945  2.2917 1611.57   89.541  1582.36   126.176 1641.19   127.090 81.194  3.2589 82.696  3.2229 -1.501663      4.583362 
1 1 1 -9  17 7  o 63.314  2.2263 962.065   67.201  964.971   94.153  959.048   95.945  63.416  3.1135 63.212  3.1830 0.2039757      4.452615 
1 1 1 -9  17 8  o 31.133  2.5145 233.041   37.300  230.759   51.611  235.535   53.968  30.978  3.4938 31.288  3.6173 -0.3094158     5.029068 
1 1 1 -9  17 9  o 41.370  1.6689 409.826   32.916  419.056   46.559  400.603   46.542  41.838  2.3338 40.902  2.3862 0.9353371      3.337750 
1 1 1 -9  17 10 o 55.039  1.5728 724.641   41.255  692.507   57.517  758.692   59.208  53.781  2.2428 56.296  2.2056 -2.515202      3.145546 
1 1 1 -9  17 11 o 37.545  1.6864 338.226   30.154  355.181   42.441  320.942   42.851  38.502  2.3116 36.587  2.4561 1.914394       3.372854 
1 1 1 -9  17 12 o 36.501  1.7068 319.896   29.676  305.730   42.235  333.709   41.706  35.696  2.4813 37.306  2.3444 -1.610229      3.413635 
1 1 1 -9  17 13 o 60.132  2.2529 870.940   64.550  906.632   93.497  838.434   89.227  61.305  3.1983 58.959  3.1737 2.345520       4.505700 
1 1 1 -9  17 14 o 77.730  1.6214 1450.30   60.097  1444.59   85.001  1456.01   84.978  77.576  2.2978 77.884  2.2881 -0.3080444     3.242754 
1 1 1 -9  17 15 o 20.092  2.4514 99.699    22.851  87.234    32.096  112.511   32.541  18.619  3.7448 21.564  3.1646 -2.944981      4.902896 
1 1 1 -9  17 16 f 68.347  1.6147 1124.02   52.620  1102.81   74.195  1145.49   74.639  67.694  2.2985 69.000  2.2685 -1.305946      3.229395 
1 1 1 -9  17 17 o 35.840  2.4793 310.447   42.371  0.0000    0.0000  310.447   42.371  ?       ?      35.840  2.4793 ?              ?        
1 1 1 -9  17 18 o 29.193  1.9005 207.709   26.414  213.551   36.679  201.416   38.068  29.640  2.5952 28.746  2.7772 0.8943367      3.801016 
1 1 1 -9  17 19 o 20.377  2.4315 105.017   23.084  101.154   33.180  108.640   32.135  19.824  3.6443 20.930  3.2198 -1.105659      4.862966 
1 1 1 -9  17 20 o 23.776  2.4797 142.293   26.918  148.354   45.349  138.997   33.448  23.957  3.9697 23.595  2.9728 0.3622341      4.959424 
1 1 1 -9  17 21 o 24.846  2.0639 157.646   24.163  131.860   34.262  183.161   34.082  22.677  3.1685 27.015  2.6457 -4.338165      4.127860 
1 1 1 -9  17 22 o 17.589  2.6760 87.345    21.785  82.317    30.619  92.499    31.003  17.005  3.8638 18.173  3.7033 -1.168097      5.352016 
1 1 1 -9  17 23 o 20.361  3.2917 134.709   31.270  129.991   44.824  139.183   43.646  19.815  4.7956 20.907  4.5103 -1.092642      6.583376 
1 1 1 -9  18 1  o 19.027  2.4338 88.655    21.541  100.356   30.949  77.661    29.999  20.429  3.1770 17.625  3.6878 2.803770       4.867603 
1 1 1 -9  18 2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -9  18 3  o 17.703  2.9169 95.515    25.084  16.502    49.165  123.322   29.166  12.728  5.1729 22.679  2.6970 -9.951118      5.833791 
1 1 1 -9  18 4  o 48.118  2.3010 556.685   52.757  550.813   75.847  562.190   73.430  47.864  3.3231 48.372  3.1835 -0.5083961     4.601915 
1 1 1 -9  18 5  o 58.259  2.2518 815.729   62.523  807.600   89.668  823.422   87.224  57.968  3.2439 58.550  3.1241 -0.5819702     4.503687 
1 1 1 -9  18 6  o 39.492  2.4266 377.411   45.135  449.948   64.367  307.243   63.307  43.278  3.1190 35.706  3.7182 7.572021       4.853129 
1 1 1 -9  18 7  o 38.101  2.4420 352.758   43.551  434.356   62.071  273.643   61.120  42.521  3.0613 33.681  3.8055 8.840240       4.883990 
1 1 1 -9  18 8  o 26.330  2.8384 170.205   34.429  140.248   47.896  202.235   49.525  23.695  4.4009 28.965  3.5856 -5.270117      5.676706 
1 1 1 -9  18 9  o 72.163  1.9344 1245.96   63.201  1263.44   108.200 1236.91   77.864  72.470  3.1310 71.857  2.2724 0.6135025      3.868744 
1 1 1 -9  18 10 o 23.165  2.0594 129.178   22.709  120.662   32.153  137.655   32.079  22.396  3.0107 23.934  2.8107 -1.538715      4.118805 
1 1 1 -9  18 11 o 53.017  1.5944 673.835   40.239  727.828   57.487  621.970   56.343  55.108  2.1876 50.926  2.3202 4.181351       3.188878 
1 1 1 -9  18 12 o 64.246  1.6002 990.102   49.022  992.652   69.655  987.599   69.004  64.327  2.2708 64.166  2.2552 0.1612701      3.200401 
1 1 1 -9  18 13 o 51.815  2.3101 648.267   57.031  685.365   82.186  613.813   79.204  53.249  3.2367 50.380  3.2969 2.869049       4.620150 
1 1 1 -9  18 14 o 50.521  1.6136 613.626   38.848  599.936   55.514  626.763   54.381  49.960  2.3302 51.082  2.2325 -1.121677      3.227123 
1 1 1 -9  18 15 o 107.454 1.7610 2782.12   90.207  2691.88   126.444 2875.66   128.732 105.671 2.5093 109.237 2.4714 -3.565819      3.521986 
1 1 1 -9  18 16 o 28.523  2.3436 181.880   29.899  249.201   55.199  153.925   35.570  31.877  3.6314 25.170  2.9636 6.706961       4.687180 
1 1 1 -9  18 17 o 7.0011  2.3384 -26.1237  18.720  -31.7897  33.971  -23.6526  22.434  7.7831  3.6461 6.2192  2.9290 1.563946       4.676831 
1 1 1 -9  18 18 o 78.798  1.6567 1509.04   62.217  1441.25   87.012  1579.95   88.999  76.969  2.3707 80.626  2.3149 -3.656189      3.313442 
1 1 1 -9  18 19 o 36.226  2.1850 331.481   35.376  314.754   60.777  340.052   43.506  35.228  3.6180 37.225  2.4509 -1.997002      4.370013 
1 1 1 -9  18 20 o 23.770  2.0520 142.489   23.143  125.720   32.452  159.843   33.014  22.276  3.0550 25.264  2.7404 -2.987673      4.104055 
1 1 1 -9  18 21 o 38.701  1.7457 377.944   32.182  395.839   45.432  359.922   45.593  39.678  2.4012 37.724  2.5346 1.954151       3.491406 
1 1 1 -9  18 22 o 33.443  1.8531 288.812   29.423  257.704   39.699  326.726   43.827  31.431  2.6488 35.455  2.5923 -4.024059      3.706235 
1 1 1 -9  19 1  o 20.053  2.4252 100.631   22.184  78.169    32.000  121.417   30.783  17.634  3.9082 22.472  2.8727 -4.838266      4.850398 
1 1 1 -9  19 2  o 33.849  1.7437 274.978   28.120  262.065   39.817  287.828   39.720  33.051  2.5264 34.647  2.4041 -1.596600      3.487474 
1 1 1 -9  19 3  o 61.559  2.2554 913.216   66.094  852.279   93.469  974.158   93.473  59.483  3.2953 63.635  3.0804 -4.151920      4.510828 
1 1 1 -9  19 4  f 25.310  2.9873 155.872   35.065  183.011   52.443  133.930   47.155  27.501  3.9991 23.119  4.4387 4.381819       5.974501 
1 1 1 -9  19 5  o 39.139  2.5121 376.718   45.808  292.120   65.906  455.779   63.713  34.747  3.9776 43.531  3.0694 -8.783844      5.024187 
1 1 1 -9  19 6  o 63.538  3.1965 971.876   96.847  0.0000    0.0000  971.876   96.847  ?       ?      63.538  3.1965 ?              ?        
1 1 1 -9  19 7  o 34.087  2.1367 274.089   32.868  263.355   40.066  296.177   57.474  33.131  2.5361 35.043  3.4395 -1.911911      4.273379 
1 1 1 -9  19 8  o 21.984  3.0664 121.438   30.978  123.615   42.982  119.086   44.687  22.219  4.2109 21.748  4.4587 0.4703236      6.132868 
1 1 1 -9  19 9  o 38.106  2.3596 350.456   42.859  352.249   59.854  348.568   61.399  38.213  3.2847 37.999  3.3885 0.2143860      4.719278 
1 1 1 -9  19 10 o 64.371  1.5938 993.048   48.864  927.637   68.162  1062.21   70.088  62.184  2.2987 66.558  2.2083 -4.373444      3.187572 
1 1 1 -9  19 11 o 20.099  2.3744 100.471   21.927  86.978    32.128  112.235   29.999  18.617  3.7488 21.582  2.9150 -2.964937      4.748791 
1 1 1 -9  19 12 o 15.401  3.0761 60.964    23.113  49.020    40.271  66.831    28.224  14.528  4.9015 16.274  3.7184 -1.746201      6.152275 
1 1 1 -9  19 13 o 35.507  2.5305 307.143   42.760  290.667   61.193  322.863   59.774  34.548  3.7144 36.466  3.4375 -1.918007      5.060949 
1 1 1 -9  19 14 o 45.960  1.6326 508.632   35.768  496.372   50.765  520.718   50.403  45.403  2.3447 46.517  2.2723 -1.114021      3.265134 
1 1 1 -9  19 15 o 40.561  1.6826 396.975   32.534  383.466   45.612  410.967   46.419  39.854  2.4000 41.267  2.3589 -1.413082      3.365205 
1 1 1 -9  19 16 o 33.515  1.8049 272.518   28.802  293.039   41.166  252.839   40.312  34.767  2.4831 32.264  2.6202 2.502899       3.609888 
1 1 1 -9  19 17 o 15.413  2.7658 61.847    20.357  60.569    28.422  63.192    29.171  15.254  3.8941 15.572  3.9287 -0.3181829     5.531575 
1 1 1 -9  19 18 o 17.610  2.5720 80.888    20.854  80.839    28.668  80.944    30.392  17.643  3.5309 17.577  3.7409 0.6574821E-01  5.144059 
1 1 1 -9  19 19 o 49.032  2.4210 614.218   56.525  601.904   77.617  628.125   82.483  48.580  3.3506 49.484  3.4956 -0.9045334     4.842024 
1 1 1 -9  19 20 o 27.923  1.9247 198.256   25.540  210.587   35.567  185.130   36.696  28.907  2.5803 26.940  2.8565 1.966854       3.849401 
1 1 1 -9  19 21 o 31.803  1.8716 261.182   28.372  254.157   39.445  268.713   40.841  31.370  2.6369 32.237  2.6568 -0.8670444     3.743237 
1 1 1 -9  19 22 o 11.437  2.6728 37.204    19.174  62.746    26.853  10.632    27.389  14.261  3.8562 8.6142  3.7020 5.646521       5.345576 
1 1 1 -9  20 1  o 49.131  2.2941 579.148   53.745  579.148   53.745  0.0000    0.0000  49.131  2.2941 ?       ?      ?              ?        
1 1 1 -9  20 2  o 29.374  1.8927 210.562   25.855  157.021   36.461  264.718   36.670  25.531  2.9949 33.218  2.3150 -7.687376      3.785309 
1 1 1 -9  20 3  o 33.121  2.5671 265.704   40.490  250.724   57.376  280.567   57.148  32.175  3.7396 34.067  3.5179 -1.891499      5.134241 
1 1 1 -9  20 4  o 32.497  2.6967 264.920   40.133  189.390   58.544  331.887   55.125  27.885  4.4028 37.109  3.1152 -9.224899      5.393462 
1 1 1 -9  20 5  o 21.092  3.3514 111.920   32.866  128.430   48.610  98.017    44.608  22.541  4.6758 19.643  4.8024 2.897249       6.702735 
1 1 1 -9  20 6  f 27.825  2.3997 197.449   28.730  161.127   50.708  214.619   34.865  25.749  4.1299 29.902  2.4452 -4.152718      4.799489 
1 1 1 -9  20 7  o 32.923  1.7881 260.361   28.017  282.360   40.027  239.232   39.228  34.294  2.4477 31.552  2.6073 2.742205       3.576194 
1 1 1 -9  20 8  o 42.990  2.3124 448.104   47.208  476.583   65.360  417.042   68.258  44.454  3.0833 41.526  3.4471 2.928371       4.624842 
1 1 1 -9  20 9  o 48.066  2.2590 557.136   51.737  532.609   71.609  583.919   74.832  46.960  3.1978 49.171  3.1915 -2.211243      4.517931 
1 1 1 -9  20 10 o 11.584  2.8800 28.374    19.836  21.727    27.199  35.927    28.992  10.713  3.9849 12.456  4.1590 -1.742633      5.759936 
1 1 1 -9  20 11 o 47.503  1.6110 542.211   36.486  548.892   51.374  535.412   51.826  47.802  2.2538 47.204  2.3024 0.5982628      3.221946 
1 1 1 -9  20 12 o 34.441  1.7680 286.368   28.960  264.839   41.199  307.396   40.717  33.143  2.6068 35.739  2.3892 -2.595444      3.536091 
1 1 1 -9  20 13 o 63.696  1.9558 964.398   56.362  929.244   68.949  1035.20   97.852  62.110  2.3280 65.282  3.1433 -3.172012      3.911537 
1 1 1 -9  20 14 f 31.958  1.8166 247.384   27.657  238.616   39.473  255.839   38.763  31.389  2.6372 32.528  2.4991 -1.138842      3.633250 
1 1 1 -9  20 15 o 20.700  2.2379 105.006   22.047  113.613   31.489  96.728    30.879  21.550  3.0643 19.851  3.2622 1.699335       4.475712 
1 1 1 -9  20 16 o 32.277  1.8325 254.231   28.203  255.851   39.741  252.587   40.030  32.386  2.5734 32.168  2.6096 0.2175484      3.665014 
1 1 1 -9  20 17 o 13.102  2.7007 43.179    18.923  63.958    27.229  23.768    26.317  15.612  3.7120 10.591  3.9238 5.020274       5.401365 
1 1 1 -9  20 18 o 30.424  2.5319 237.422   36.676  239.176   53.415  235.858   50.448  30.473  3.6759 30.376  3.4828 0.9633827E-01  5.063842 
1 1 1 -9  20 19 o 51.004  2.4490 679.593   59.438  675.023   81.435  684.803   86.953  50.964  3.3509 51.045  3.5723 -0.8085632E-01 4.897995 
1 1 1 -9  20 20 o 9.3594  2.7383 12.255    19.738  3.8917    25.520  24.706    31.138  8.2158  3.5522 10.503  4.1684 -2.287361      5.476667 
1 1 1 -9  20 21 o 14.404  2.7650 63.364    19.755  74.919    27.906  51.757    27.969  15.875  3.7467 12.933  4.0673 2.942474       5.529985 
1 1 1 -9  21 1  o 67.161  1.9894 1102.14   60.111  1041.51   102.275 1134.15   74.298  65.601  3.2695 68.721  2.2673 -3.120682      3.978719 
1 1 1 -9  21 2  o 16.392  2.5613 67.968    20.729  32.050    29.326  103.832   29.305  12.039  4.1792 20.746  2.9623 -8.706355      5.122586 
1 1 1 -9  21 3  o 31.104  2.6770 234.952   39.540  235.804   58.683  234.243   53.509  31.129  3.9533 31.078  3.6107 0.5112648E-01  5.354060 
1 1 1 -9  21 4  o 20.555  3.3073 112.578   33.570  54.218    50.853  157.654   44.692  15.619  5.4985 25.491  3.6768 -9.871805      6.614515 
1 1 1 -9  21 5  o 9.4228  2.6779 9.3932    18.823  -2.9909   28.776  18.655    24.885  8.7219  3.7715 10.124  3.8026 -1.401870      5.355787 
1 1 1 -9  21 6  o 49.948  2.3244 599.078   55.361  599.078   55.361  0.0000    0.0000  49.948  2.3244 ?       ?      ?              ?        
1 1 1 -9  21 7  o 14.342  2.8569 51.578    20.535  43.298    29.510  59.352    28.592  13.355  4.1742 15.329  3.9017 -1.973991      5.713748 
1 1 1 -9  21 8  o 67.826  1.6062 1103.94   51.926  1066.01   72.263  1144.44   74.665  66.621  2.2747 69.030  2.2683 -2.408684      3.212370 
1 1 1 -9  21 9  o 55.387  2.2557 741.795   59.537  719.235   82.401  766.436   86.118  54.512  3.1700 56.262  3.2099 -1.749619      4.511393 
1 1 1 -9  21 10 o 53.575  2.2587 695.855   57.558  761.156   82.262  633.225   80.563  56.069  3.0768 51.080  3.3075 4.989094       4.517301 
1 1 1 -9  21 11 o 58.012  1.5942 809.851   44.092  813.119   61.854  806.475   62.871  58.136  2.2312 57.887  2.2776 0.2488861      3.188387 
1 1 1 -9  21 12 o 24.168  2.5374 139.596   28.068  155.025   47.811  131.483   34.672  25.087  3.9966 23.249  3.1275 1.838438       5.074826 
1 1 1 -9  21 13 o 11.708  2.8522 31.123    19.614  21.933    28.800  39.073    26.786  10.810  4.0842 12.606  3.9823 -1.796219      5.704320 
1 1 1 -9  21 14 o 55.193  1.6157 737.515   42.516  720.315   60.138  754.701   60.114  54.540  2.3123 55.847  2.2573 -1.306824      3.231496 
1 1 1 -9  21 15 o 27.613  1.9216 187.178   25.211  171.194   35.925  202.690   35.389  26.411  2.8525 28.814  2.5756 -2.402925      3.843192 
1 1 1 -9  21 16 o 46.007  1.9873 524.221   41.287  527.521   50.980  517.931   70.381  46.481  2.3001 45.532  3.2416 0.9492111      3.974691 
1 1 1 -9  21 17 o 9.4479  2.7220 12.341    19.134  13.029    25.082  11.383    29.595  9.2568  3.7185 9.6390  3.9763 -0.3822050     5.444082 
1 1 1 -9  21 18 f 28.582  2.6250 214.775   35.695  228.704   52.709  202.977   48.513  29.399  3.7599 27.765  3.6642 1.633738       5.250060 
1 1 1 -9  21 19 o 9.8848  2.9482 13.507    21.875  10.458    25.928  21.038    40.749  8.8334  3.6892 10.936  4.5998 -2.102820      5.896489 
1 1 1 -9  21 20 o 9.1333  2.5351 16.006    17.123  0.0735    24.246  31.860    24.185  7.6091  3.3708 10.658  3.7876 -3.048483      5.070289 
1 1 1 -9  22 1  o 26.968  2.0596 177.192   26.288  195.307   36.450  157.558   37.948  28.443  2.6874 25.492  3.1218 2.951288       4.119218 
1 1 1 -9  22 2  o 32.465  1.8455 254.398   28.519  236.734   40.304  272.111   40.359  31.323  2.6984 33.607  2.5184 -2.284678      3.691029 
1 1 1 -9  22 3  o 36.264  2.6249 329.936   43.750  237.514   63.173  415.117   60.648  31.114  4.2579 41.415  3.0710 -10.30079      5.249812 
1 1 1 -9  22 4  o 24.351  2.4791 139.698   27.904  127.368   34.783  161.959   46.738  22.931  3.1811 25.771  3.8033 -2.840178      4.958296 
1 1 1 -9  22 5  f 17.505  2.6337 77.800    21.233  72.444    31.529  82.246    28.723  16.893  3.9795 18.117  3.4508 -1.223494      5.267305 
1 1 1 -9  22 6  o 26.903  2.0407 180.682   25.297  140.081   37.880  213.365   33.986  24.029  3.3060 29.778  2.3934 -5.749159      4.081409 
1 1 1 -9  22 7  o 26.812  1.9316 173.417   24.687  177.380   35.520  169.715   34.335  27.106  2.7481 26.518  2.7153 0.5881615      3.863264 
1 1 1 -9  22 8  o 37.244  3.5415 338.000   62.898  338.000   62.898  0.0000    0.0000  37.244  3.5415 ?       ?      ?              ?        
1 1 1 -9  22 9  o 25.826  3.0007 172.768   34.538  113.209   49.329  230.045   48.375  20.904  5.0132 30.748  3.2992 -9.843754      6.001464 
1 1 1 -9  22 10 o 22.515  4.3142 129.282   44.632  0.0000    0.0000  129.282   44.632  ?       ?      22.515  4.3142 ?              ?        
1 1 1 -9  22 11 o 9.1306  2.7708 -9.7861   20.826  20.027    37.109  -23.4940  25.163  11.511  4.5562 6.7504  3.1545 4.760421       5.541608 
1 1 1 -9  22 12 o 35.231  2.5655 307.283   42.966  285.468   61.476  328.113   60.074  33.947  3.7977 36.514  3.4502 -2.567177      5.130944 
1 1 1 -9  22 13 f 38.607  1.7440 362.663   32.064  344.234   45.584  380.711   45.111  37.612  2.5416 39.601  2.3889 -1.989231      3.488038 
1 1 1 -9  22 14 o 27.266  1.9318 182.506   25.090  191.180   35.356  173.708   35.609  27.941  2.6537 26.592  2.8082 1.349379       3.863685 
1 1 1 -9  22 15 o 30.988  1.8247 236.104   26.950  239.320   38.816  233.110   37.447  31.180  2.6107 30.795  2.5501 0.3849773      3.649461 
1 1 1 -9  22 16 o 38.271  1.7026 361.818   31.024  382.615   43.751  340.786   43.998  39.421  2.3275 37.121  2.4856 2.299572       3.405169 
1 1 1 -9  22 17 o 25.005  1.9699 157.377   23.415  141.459   32.044  175.614   34.299  23.624  2.8445 26.386  2.7260 -2.761887      3.939855 
1 1 1 -9  22 18 o 20.370  3.2182 130.565   31.259  85.310    49.454  160.677   40.340  16.239  5.4318 24.501  3.4529 -8.261272      6.436360 
1 1 1 -9  22 19 o 24.763  2.0842 163.931   24.166  129.542   33.637  200.616   34.742  21.799  3.2359 27.726  2.6277 -5.927221      4.168477 
1 1 1 -9  23 1  o 16.407  2.8986 68.983    22.621  64.142    31.373  74.226    32.647  15.812  4.1195 17.003  4.0790 -1.190401      5.797281 
1 1 1 -9  23 2  o 34.308  3.8695 289.562   63.304  289.562   63.304  0.0000    0.0000  34.308  3.8695 ?       ?      ?              ?        
1 1 1 -9  23 3  o 21.661  3.3529 119.913   33.449  131.689   50.993  111.019   44.314  22.563  4.8813 20.758  4.5980 1.805222       6.705856 
1 1 1 -9  23 4  o 47.961  1.6435 554.796   37.558  539.653   53.677  569.322   52.572  47.307  2.3795 48.615  2.2678 -1.308105      3.287063 
1 1 1 -9  23 5  o 53.859  1.9492 676.709   47.702  623.420   58.181  786.004   83.321  50.841  2.3999 56.878  3.0720 -6.037914      3.898306 
1 1 1 -9  23 6  o 13.851  3.1433 47.454    24.356  60.834    31.120  26.305    39.126  15.436  4.1418 12.265  4.7293 3.170519       6.286575 
1 1 1 -9  23 7  o 47.271  1.9723 535.914   42.271  523.428   51.986  560.278   72.619  46.582  2.3404 47.961  3.1753 -1.378628      3.944585 
1 1 1 -9  23 8  o 21.360  2.3917 115.772   22.854  154.745   32.576  78.001    32.070  25.267  2.7038 17.454  3.9459 7.812609       4.783375 
1 1 1 -9  23 9  o 16.782  2.6184 72.446    20.968  92.323    28.924  50.431    30.440  19.445  3.1193 14.118  4.2064 5.327599       5.236787 
1 1 1 -9  23 10 o 33.301  2.5229 276.115   39.656  241.448   57.479  307.605   54.782  31.191  3.8645 35.412  3.2442 -4.220909      5.045737 
1 1 1 -9  23 11 o 13.195  3.1829 40.407    22.486  44.445    41.692  38.751    26.702  13.891  4.9691 12.500  3.9790 1.390438       6.365832 
1 1 1 -9  23 12 o 37.511  2.4970 350.551   44.659  345.059   63.231  356.017   63.083  37.203  3.5643 37.820  3.4980 -0.6165428     4.993973 
1 1 1 -9  23 13 o 25.009  2.0466 154.793   24.257  175.475   34.540  134.666   34.075  26.714  2.7115 23.304  3.0664 3.410030       4.093244 
1 1 1 -9  23 14 o 26.761  1.9826 178.205   25.197  161.978   35.872  194.008   35.401  25.499  2.9503 28.023  2.6493 -2.524231      3.965199 
1 1 1 -9  23 15 o 26.408  1.9640 174.223   24.695  187.852   35.601  161.582   34.286  27.427  2.7221 25.390  2.8319 2.037159       3.928002 
1 1 1 -9  23 16 o 21.889  2.1157 122.717   21.867  102.751   30.521  143.774   31.343  19.945  3.2092 23.834  2.7579 -3.888891      4.231382 
1 1 1 -9  23 17 o 21.176  2.3036 120.603   22.183  93.506    31.095  148.684   31.655  18.320  3.6872 24.032  2.7623 -5.712507      4.607160 
1 1 1 -9  23 18 o 34.685  2.0763 312.591   33.130  290.989   41.221  352.006   55.680  33.446  2.5846 35.925  3.2503 -2.478725      4.152651 
1 1 1 -9  23 19 o 7.6876  2.3241 2.5931    16.250  20.311    22.633  -16.2581  23.345  9.0486  3.5656 6.3265  2.9821 2.722085       4.648268 
1 1 1 -9  24 1  o 21.502  2.5604 117.577   25.266  127.643   34.075  105.287   37.654  22.802  3.1339 20.202  4.0498 2.600601       5.120782 
1 1 1 -9  24 2  o 21.409  3.3346 113.158   34.510  178.105   53.382  66.526    45.233  26.672  4.1972 16.146  5.1829 10.52541       6.669281 
1 1 1 -9  24 3  o 49.584  2.3442 605.881   55.199  571.782   80.208  636.563   76.083  48.175  3.4915 50.993  3.1289 -2.817993      4.688385 
1 1 1 -9  24 4  f 16.646  2.8094 71.548    22.003  67.817    31.518  75.095    30.729  16.200  4.0818 17.091  3.8615 -0.8911095     5.618885 
1 1 1 -9  24 5  o 9.7301  2.7371 12.507    18.923  19.278    28.952  7.4578    25.002  10.541  4.0671 8.9194  3.6642 1.621262       5.474298 
1 1 1 -9  24 6  o 51.784  1.6150 646.182   39.807  691.955   58.411  606.485   54.396  53.488  2.2901 50.080  2.2778 3.408459       3.230040 
1 1 1 -9  24 7  o 27.881  1.8804 188.601   24.950  206.168   36.222  172.744   34.416  29.123  2.6083 26.638  2.7094 2.485165       3.760836 
1 1 1 -9  24 8  o 14.538  2.6830 55.900    19.321  37.583    29.207  70.152    25.765  12.486  4.1744 16.591  3.3716 -4.105233      5.365930 
1 1 1 -9  24 9  o 23.679  2.0374 137.583   22.958  132.990   33.170  141.806   31.807  23.275  2.9887 24.083  2.7697 -0.8081188     4.074708 
1 1 1 -9  24 10 o 8.4602  2.5461 -2.5562   19.362  15.297    24.729  -30.8426  31.127  9.5834  3.7417 7.3370  3.4538 2.246366       5.092100 
1 1 1 -9  24 11 o 23.928  3.0661 149.630   33.513  161.439   50.694  140.462   44.665  24.713  4.4661 23.143  4.2022 1.570707       6.132236 
1 1 1 -9  24 12 o 18.276  3.4339 89.680    30.868  66.199    41.348  119.245   46.396  15.660  4.9478 20.892  4.7630 -5.231519      6.867798 
1 1 1 -9  24 13 o 19.071  2.4285 94.277    21.490  82.610    30.453  105.851   30.331  17.635  3.7376 20.507  3.1018 -2.872202      4.856991 
1 1 1 -9  24 14 o 8.9482  2.5108 12.195    16.252  21.460    23.586  3.8180    22.426  9.9119  3.7061 7.9845  3.3882 1.927412       5.021502 
1 1 1 -9  24 15 o 13.765  2.5527 51.620    18.766  21.587    26.542  81.639    26.536  10.057  3.8904 17.473  3.3060 -7.415753      5.105333 
1 1 1 -9  24 16 o 15.899  2.6439 72.521    20.031  90.377    28.087  54.039    28.575  18.175  3.3646 13.623  4.0793 4.552599       5.287837 
1 1 1 -9  24 17 o 17.513  2.5702 88.407    21.150  106.654   29.975  70.317    29.846  19.799  3.1750 15.228  4.0427 4.571074       5.140436 
1 1 1 -9  25 1  o 25.410  2.1964 159.711   26.582  151.452   36.571  168.962   38.705  24.717  3.1029 26.104  3.1094 -1.387672      4.392753 
1 1 1 -9  25 2  o 17.329  3.5927 81.893    31.786  68.568    49.512  91.235    41.457  16.213  5.4350 18.445  4.7000 -2.231516      7.185319 
1 1 1 -9  25 3  o 44.995  1.9833 481.551   40.721  446.951   49.991  549.773   70.198  42.820  2.4483 47.170  3.1209 -4.349422      3.966600 
1 1 1 -9  25 4  o 21.848  2.3293 122.265   23.087  99.718    34.019  141.515   31.433  19.661  3.7657 24.034  2.7427 -4.373016      4.658644 
1 1 1 -9  25 5  o 22.134  2.1414 120.113   22.481  138.726   32.976  103.951   30.728  23.755  2.9111 20.513  3.1415 3.242554       4.282879 
1 1 1 -9  25 6  o 33.965  1.7407 283.354   27.966  250.137   40.315  314.163   38.826  31.974  2.6442 35.956  2.2645 -3.981838      3.481364 
1 1 1 -9  25 7  o 13.478  2.6897 46.910    19.060  26.482    27.559  65.640    26.389  11.043  4.0277 15.913  3.5661 -4.870110      5.379496 
1 1 1 -9  25 8  o 28.834  2.2269 214.054   28.914  235.495   36.675  178.840   47.001  31.032  2.4785 26.636  3.7006 4.396212       4.453878 
1 1 1 -9  25 9  o 28.224  2.2363 192.651   29.180  175.805   36.406  222.916   48.797  26.661  2.8636 29.786  3.4355 -3.125587      4.472513 
1 1 1 -9  25 10 o 13.821  2.9164 52.823    22.836  73.041    28.355  15.507    38.522  16.657  3.6689 10.985  4.5345 5.672342       5.832895 
1 1 1 -9  25 11 o 29.423  2.7214 221.491   37.931  259.169   56.947  191.445   50.854  31.695  3.7679 27.152  3.9278 4.543137       5.442873 
1 1 1 -9  25 12 o 8.7874  3.9529 -9.3192   34.711  0.0000    0.0000  -9.3192   34.711  ?       ?      8.7874  3.9529 ?              ?        
1 1 1 -9  25 13 o 7.0070  2.1920 -5.9423   14.763  4.6956    21.327  -15.7286  20.456  7.8582  3.3177 6.1557  2.8657 1.702514       4.383948 
1 1 1 -9  25 14 o 14.336  2.6782 58.185    18.833  47.097    27.188  68.414    26.113  12.925  4.0011 15.747  3.5610 -2.822308      5.356323 
1 1 1 -9  25 15 o 24.765  2.0190 160.936   23.692  142.434   33.594  179.244   33.417  23.200  3.0367 26.330  2.6615 -3.129721      4.037959 
1 1 1 -9  25 16 o 35.596  1.7915 330.897   30.387  315.483   42.756  346.626   43.193  34.696  2.5843 36.496  2.4819 -1.800274      3.583061 
1 1 1 -9  26 1  o 18.823  2.7049 94.241    23.449  97.106    33.082  91.349    33.243  19.150  3.7571 18.496  3.8923 0.6531162      5.409772 
1 1 1 -9  26 2  o 11.323  3.2072 21.301    25.943  28.493    40.598  16.338    33.728  12.112  4.7746 10.534  4.2834 1.577777       6.414388 
1 1 1 -9  26 3  o 25.439  2.0480 162.726   24.543  182.698   33.839  140.558   35.651  27.205  2.6085 23.674  3.1580 3.530352       4.095989 
1 1 1 -9  26 4  o 19.617  2.3843 99.888    21.312  74.601    30.136  125.187   30.144  16.769  3.8500 22.465  2.8139 -5.696142      4.768680 
1 1 1 -9  26 5  o 19.819  2.2752 100.006   20.977  93.994    30.072  105.704   29.276  19.045  3.4379 20.594  2.9812 -1.548843      4.550457 
1 1 1 -9  26 6  o 31.728  1.7595 247.957   26.564  228.758   37.399  267.508   37.739  30.452  2.5755 33.004  2.3980 -2.552011      3.519052 
1 1 1 -9  26 7  o 8.0970  2.3933 2.6960    16.047  -9.7103   23.005  14.451    22.393  7.0887  3.2007 9.1053  3.5591 -2.016544      4.786621 
1 1 1 -9  26 8  o 14.954  2.6124 59.920    18.513  55.672    27.412  63.482    25.102  14.400  3.8970 15.507  3.4801 -1.107188      5.224736 
1 1 1 -9  26 9  o 6.8122  2.1861 -17.1122  15.663  3.5492    24.324  -31.7488  20.473  8.2713  3.5199 5.3532  2.5937 2.918107       4.372272 
1 1 1 -9  26 10 o 23.938  2.0217 144.426   23.054  147.035   33.474  142.073   31.797  24.120  2.9104 23.757  2.8068 0.3634396      4.043330 
1 1 1 -9  26 11 o 10.101  2.5058 20.933    16.354  41.626    23.714  2.1640    22.584  12.386  3.7178 7.8166  3.3606 4.569590       5.011506 
1 1 1 -9  26 12 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -9  26 13 o 8.7786  2.4852 13.931    15.732  18.671    23.635  10.160    21.081  9.3486  3.6558 8.2086  3.3675 1.140057       4.970449 
1 1 1 -9  26 14 o 7.9508  2.3120 3.2310    15.529  -16.9511  21.738  24.268    22.193  6.1648  2.8971 9.7369  3.6040 -3.572053      4.624056 
1 1 1 -9  26 15 o 9.4959  2.6190 22.546    17.184  26.821    24.510  18.414    24.100  9.9435  3.7652 9.0482  3.6413 0.8952980      5.237914 
1 1 1 -9  27 1  o 13.551  2.9984 51.148    21.506  52.459    31.231  49.966    29.659  13.693  4.2965 13.409  4.1836 0.2834291      5.996896 
1 1 1 -9  27 2  o 13.056  3.4772 40.381    28.904  58.692    46.861  29.137    36.722  14.510  5.2582 11.601  4.5513 2.908373       6.954319 
1 1 1 -9  27 3  o 11.424  2.8001 32.927    18.397  31.715    23.938  34.677    28.753  11.143  3.7789 11.705  4.1330 -0.5623102     5.600148 
1 1 1 -9  27 4  o 12.895  2.8010 45.065    18.900  47.535    25.621  42.115    27.994  13.235  3.8366 12.556  4.0819 0.6793146      5.601918 
1 1 1 -9  27 5  o 20.458  2.1930 106.682   21.385  105.224   29.756  108.239   30.755  20.327  3.0698 20.589  3.1325 -0.2621326     4.385952 
1 1 1 -9  27 6  o 10.645  2.5212 23.521    16.881  1.4785    23.054  49.001    24.787  7.8607  3.3875 13.430  3.7350 -5.568769      5.042335 
1 1 1 -9  27 7  o 16.588  2.5155 74.305    19.767  93.592    27.773  54.502    28.141  19.139  3.0430 14.038  4.0065 5.101704       5.031096 
1 1 1 -9  27 8  o 16.001  2.5974 70.094    19.412  66.090    27.625  74.000    27.283  15.487  3.7750 16.515  3.5687 -1.027731      5.194780 
1 1 1 -9  27 9  o 18.587  2.3989 95.156    20.215  66.293    29.392  121.064   27.847  15.332  3.9839 21.841  2.6737 -6.509279      4.797893 
1 1 1 -9  27 10 o 15.083  2.5723 63.435    18.546  79.577    26.665  48.313    25.810  17.089  3.3919 13.076  3.8682 4.013437       5.144666 
1 1 1 -9  27 11 o 13.940  2.5842 55.210    17.406  58.740    24.758  51.760    24.476  14.407  3.6110 13.473  3.6977 0.9339790      5.168365 
1 1 1 -9  27 12 o 6.7239  3.0713 -8.4584   21.948  -8.4584   21.948  0.0000    0.0000  6.7239  3.0713 ?       ?      ?              ?        
1 1 1 -9  27 13 o 10.462  2.4905 29.187    16.222  48.019    22.699  9.5292    23.192  12.739  3.5853 8.1851  3.4579 4.553907       4.981088 
1 1 1 -9  28 1  o 14.055  3.3687 53.273    28.647  98.754    44.836  21.897    37.240  17.482  5.0776 10.627  4.4284 6.854398       6.737405 
1 1 1 -9  28 2  o 16.862  2.7222 80.949    21.304  80.232    28.541  81.851    32.014  16.916  3.6457 16.808  4.0436 0.1082001      5.444409 
1 1 1 -9  28 3  o 14.642  2.7815 60.337    19.818  50.185    26.286  73.708    30.167  13.259  3.8984 16.024  3.9687 -2.765114      5.563091 
1 1 1 -9  28 4  o 13.192  2.7430 49.054    18.346  44.634    24.698  54.496    27.404  12.591  3.7975 13.793  3.9591 -1.202078      5.485931 
1 1 1 -9  28 5  o 10.918  2.7237 31.355    17.585  30.849    23.569  31.991    26.411  10.798  3.7467 11.038  3.9543 -0.2399464     5.447390 
1 1 1 -9  28 6  o 18.087  2.3275 88.265    19.550  97.704    27.494  78.613    27.804  19.354  2.9791 16.819  3.5768 2.535326       4.654947 
1 1 1 -9  28 7  o 15.296  2.5242 66.292    18.163  55.955    26.450  75.516    24.984  13.957  3.8494 16.635  3.2663 -2.677478      5.048394 
1 1 1 -9  28 8  o 11.434  2.6492 36.588    16.804  30.896    24.007  42.055    23.529  10.714  3.7772 12.153  3.7156 -1.438506      5.298414 
1 1 1 -9  28 9  o 8.0934  2.3650 9.8778    14.799  10.511    21.864  9.3424    20.105  8.2555  3.4127 7.9313  3.2751 0.3241162      4.729992 
1 1 1 -9  28 10 o 21.179  1.9904 118.695   20.044  121.927   29.610  115.961   27.232  21.375  2.9051 20.983  2.7216 0.3923664      3.980789 
1 1 1 -9  28 11 o 15.082  2.4810 66.484    17.487  70.069    25.522  63.312    24.007  15.450  3.5400 14.713  3.4769 0.7374115      4.961914 
1 1 1 -9  29 1  o 18.096  3.4082 104.124   33.316  192.200   53.093  46.919    42.789  24.119  4.7852 12.073  4.8543 12.04650       6.816338 
1 1 1 -9  29 2  o 7.9079  2.4224 4.1116    16.876  -3.2448   22.626  13.336    25.337  7.0955  3.1917 8.7203  3.6449 -1.624843      4.844797 
1 1 1 -9  29 3  o 8.1946  2.3684 10.039    15.390  -2.9780   22.345  21.787    21.228  7.0960  3.1835 9.2932  3.5076 -2.197143      4.736848 
1 1 1 -9  29 4  o 10.013  2.6468 26.632    16.972  26.094    23.114  27.261    24.999  9.9082  3.6759 10.117  3.8091 -0.2090235     5.293590 
1 1 1 -9  29 5  o 8.3449  2.4096 8.6253    15.704  -4.3712   20.798  25.861    23.951  6.7738  3.0523 9.9159  3.7294 -3.142145      4.819214 
1 1 1 -9  29 6  o 8.8452  2.4192 15.341    15.371  1.2492    21.272  30.739    22.236  7.2632  3.1898 10.427  3.6380 -3.164091      4.838432 
1 1 1 -9  29 7  o 7.2516  2.2341 2.6399    14.512  1.3093    20.693  3.9277    20.357  7.1640  3.1462 7.3391  3.1729 -0.1750984     4.468289 
1 1 1 -9  29 8  o 19.406  2.2096 105.225   19.922  97.176    28.334  113.095   28.017  18.392  3.3543 20.420  2.8773 -2.027870      4.419285 
1 1 1 -8  0  1  o 107.576 3.5114 2768.94   179.693 2768.94   179.693 0.0000    0.0000  107.576 3.5114 107.576 3.5114 -0.000000      0.000000 
1 1 1 -8  0  2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -8  0  3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -8  0  4  o 45.937  2.3354 512.036   50.014  426.790   69.570  603.218   71.951  41.857  3.5440 50.017  3.0425 -0.000000      0.000000 
1 1 1 -8  0  5  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -8  0  6  f 385.397 5.7446 35495.88  1054.23 36694.74  1516.64 34375.07  1466.43 391.696 8.1278 379.098 8.1204 -0.000000      0.000000 
1 1 1 -8  0  7  o 58.366  3.1332 819.449   86.628  819.449   86.628  0.0000    0.0000  58.366  3.1332 58.366  3.1332 -0.000000      0.000000 
1 1 1 -8  0  8  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -8  0  9  o 294.950 4.5496 20795.13  639.146 20450.06  897.590 21150.06  910.321 292.464 6.4432 297.436 6.4251 -0.000000      0.000000 
1 1 1 -8  0  10 o 256.961 4.0704 15784.82  498.173 15928.30  707.467 15643.70  701.616 258.121 5.7543 255.800 5.7586 -0.000000      0.000000 
1 1 1 -8  0  11 o 171.121 3.0551 7000.32   248.930 7026.83   353.327 6974.18   350.768 171.442 4.3282 170.799 4.3130 -0.000000      0.000000 
1 1 1 -8  0  12 o 96.457  2.3895 2229.58   109.399 2068.14   154.088 2393.68   155.349 92.906  3.4893 100.007 3.2655 -0.000000      0.000000 
1 1 1 -8  0  13 o 30.711  2.9701 241.335   39.452  189.097   56.151  292.260   55.442  26.935  4.8353 34.486  3.4506 -0.000000      0.000000 
1 1 1 -8  0  14 f 153.399 2.8804 5631.79   210.344 5709.55   299.903 5556.51   295.098 154.442 4.0787 152.356 4.0684 -0.000000      0.000000 
1 1 1 -8  0  15 o 37.111  2.6149 338.950   44.909  303.195   62.897  376.135   64.143  34.993  3.8926 39.228  3.4927 -0.000000      0.000000 
1 1 1 -8  0  16 o 46.083  3.3250 515.090   72.191  515.090   72.191  0.0000    0.0000  46.083  3.3250 46.083  3.3250 -0.000000      0.000000 
1 1 1 -8  0  17 o 30.017  2.7869 225.965   37.730  202.666   52.212  251.429   54.583  28.244  4.1363 31.790  3.7359 -0.000000      0.000000 
1 1 1 -8  0  18 o 10.161  3.7294 33.006    26.153  53.502    35.113  7.4675    39.195  12.417  5.5632 7.9059  4.9683 -0.000000      0.000000 
1 1 1 -8  0  19 o 192.559 3.3384 8931.03   306.117 8937.08   432.659 8924.96   433.171 192.626 4.7167 192.491 4.7256 -0.000000      0.000000 
1 1 1 -8  0  20 o 95.301  2.4000 2184.05   108.693 2088.66   151.403 2285.50   156.137 93.141  3.4193 97.461  3.3687 -0.000000      0.000000 
1 1 1 -8  0  21 o 78.533  2.3367 1487.91   87.132  1478.06   121.676 1498.28   124.831 78.274  3.2729 78.792  3.3360 -0.000000      0.000000 
1 1 1 -8  0  22 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -8  0  23 o 14.718  4.4904 74.996    31.928  70.272    41.145  82.144    50.618  14.229  6.0059 15.207  6.6770 -0.000000      0.000000 
1 1 1 -8  0  24 o 93.939  2.4603 2153.89   109.826 2136.12   153.047 2172.75   157.691 93.562  3.4409 94.316  3.5173 -0.000000      0.000000 
1 1 1 -8  0  25 o 40.555  2.5669 415.533   48.204  425.319   64.382  403.048   72.718  41.288  3.3194 39.822  3.9164 -0.000000      0.000000 
1 1 1 -8  0  26 o 11.581  4.1961 54.407    29.870  60.070    37.694  44.849    48.971  12.473  5.7571 10.688  6.1061 -0.000000      0.000000 
1 1 1 -8  0  27 o 9.7341  3.9724 34.175    30.892  12.334    41.158  62.358    46.752  7.6937  4.9375 11.775  6.2241 -0.000000      0.000000 
1 1 1 -8  1  1  o 153.873 2.8799 5650.39   211.306 5662.98   298.675 5637.78   298.990 154.044 4.0660 153.701 4.0794 0.3436737      5.759710 
1 1 1 -8  1  2  o 226.943 2.6128 12288.99  282.748 12291.47  399.964 12286.52  399.768 226.966 3.6955 226.921 3.6945 0.4562378E-01  5.225523 
1 1 1 -8  1  3  o 135.514 1.8944 4380.19   122.415 4387.05   173.204 4373.35   173.038 135.620 2.6783 135.408 2.6799 0.2120209      3.788777 
1 1 1 -8  1  4  o 268.795 2.9741 17243.06  381.202 17331.84  540.404 17155.14  537.808 269.484 4.2054 268.106 4.2067 1.377350       5.948209 
1 1 1 -8  1  5  o 142.450 2.7348 4840.13   185.765 4840.13   185.765 0.0000    0.0000  142.450 2.7348 ?       ?      ?              ?        
1 1 1 -8  1  6  o 163.508 2.0876 6377.27   162.768 6358.72   229.884 6395.91   230.496 163.269 2.9527 163.746 2.9520 -0.4766998     4.175247 
1 1 1 -8  1  7  o 158.002 2.9008 5957.34   218.536 5848.02   307.681 6068.63   310.451 156.539 4.1219 159.466 4.0827 -2.926773      5.801567 
1 1 1 -8  1  8  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -8  1  9  o 243.167 2.7449 14110.44  318.272 14266.43  452.461 13957.66  447.784 244.497 3.8808 241.837 3.8830 2.660461       5.489845 
1 1 1 -8  1  10 o 335.735 3.5897 26920.02  574.634 27383.76  819.833 26472.17  805.662 338.576 5.0779 332.893 5.0754 5.682861       7.179465 
1 1 1 -8  1  11 o 165.935 2.1138 6569.89   167.259 6547.06   236.092 6592.89   236.990 165.646 2.9890 166.225 2.9899 -0.5787048     4.227669 
1 1 1 -8  1  12 o 222.199 2.5716 11788.96  272.466 11926.95  387.392 11653.88  383.291 223.486 3.6351 220.912 3.6385 2.573517       5.143265 
1 1 1 -8  1  13 o 115.713 1.7726 3195.70   97.805  3231.28   138.698 3160.51   137.939 116.354 2.4998 115.072 2.5138 1.281815       3.545188 
1 1 1 -8  1  14 o 98.699  1.6975 2325.65   79.892  2322.24   113.012 2329.05   112.956 98.626  2.4030 98.771  2.3983 -0.1446228     3.394993 
1 1 1 -8  1  15 o 133.246 1.8950 4241.33   120.405 4216.37   170.055 4266.44   170.501 132.852 2.6844 133.640 2.6755 -0.7873535     3.790008 
1 1 1 -8  1  16 o 79.109  2.2954 1497.54   86.570  1511.24   121.556 1483.44   123.320 79.479  3.2073 78.738  3.2845 0.7408524      4.590712 
1 1 1 -8  1  17 o 83.265  1.6260 1656.82   64.552  1622.61   91.133  1691.28   91.447  82.401  2.3193 84.129  2.2795 -1.728691      3.251986 
1 1 1 -8  1  18 o 76.979  1.6114 1417.12   59.140  1387.19   83.545  1447.19   83.728  76.162  2.3004 77.795  2.2570 -1.633820      3.222737 
1 1 1 -8  1  19 o 90.727  1.6657 1970.47   72.045  2033.39   102.626 1909.34   101.163 92.158  2.3353 89.296  2.3758 2.861748       3.331360 
1 1 1 -8  1  20 o 67.746  1.5973 1099.78   51.596  1079.28   72.712  1120.58   73.227  67.108  2.2722 68.384  2.2456 -1.276169      3.194632 
1 1 1 -8  1  21 o 94.058  1.6933 2124.33   75.938  2163.83   107.710 2085.28   107.077 94.931  2.3794 93.184  2.4098 1.747467       3.386509 
1 1 1 -8  1  22 o 163.453 4.3852 6564.98   341.795 6564.98   341.795 0.0000    0.0000  163.453 4.3852 ?       ?      ?              ?        
1 1 1 -8  1  23 o 61.682  1.6518 918.135   48.581  915.367   68.382  920.955   69.031  61.590  2.3284 61.773  2.3435 -0.1828804     3.303513 
1 1 1 -8  1  24 o 42.622  1.7498 442.211   35.531  462.578   50.193  421.754   50.305  43.627  2.4127 41.617  2.5349 2.010544       3.499553 
1 1 1 -8  1  25 o 38.519  1.7879 365.160   32.824  381.238   46.919  349.746   45.938  39.363  2.4996 37.675  2.5570 1.687927       3.575848 
1 1 1 -8  1  26 o 24.835  2.1831 159.311   25.638  178.048   35.847  139.689   36.683  26.476  2.8393 23.193  3.3169 3.282677       4.366163 
1 1 1 -8  1  27 o 13.114  3.0975 52.024    22.992  41.956    31.909  62.896    33.159  11.991  4.3400 14.237  4.4206 -2.245451      6.194939 
1 1 1 -8  2  1  o 128.000 2.6404 3909.60   161.152 3946.05   227.626 3872.98   228.181 128.599 3.7120 127.401 3.7560 1.197464       5.280714 
1 1 1 -8  2  2  o 277.892 3.0619 18431.23  405.742 18404.43  573.820 18458.04  573.792 277.690 4.3335 278.094 4.3269 -0.4045715     6.123828 
1 1 1 -8  2  3  o 252.746 2.8412 15242.62  342.408 15434.76  487.191 15055.07  481.339 254.320 4.0173 251.172 4.0188 3.147690       5.682417 
1 1 1 -8  2  4  o 83.930  2.2687 1680.01   90.798  1680.01   90.798  0.0000    0.0000  83.930  2.2687 ?       ?      ?              ?        
1 1 1 -8  2  5  o 286.784 3.1357 19628.88  428.791 19842.98  609.816 19419.52  603.045 288.331 4.4353 285.237 4.4337 3.093048       6.271320 
1 1 1 -8  2  6  o 304.513 3.2963 22135.35  478.648 22145.27  677.052 22125.44  676.769 304.581 4.6616 304.445 4.6618 0.1364136      6.592630 
1 1 1 -8  2  7  o 133.430 2.6537 4247.19   168.822 4318.26   241.038 4178.74   236.527 134.526 3.7575 132.335 3.7482 2.190750       5.307333 
1 1 1 -8  2  8  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -8  2  9  o 150.933 1.9925 5434.27   143.401 5443.92   203.182 5424.69   202.421 151.066 2.8206 150.799 2.8150 0.2669373      3.984925 
1 1 1 -8  2  10 o 143.026 1.9434 4879.78   132.538 4936.28   188.301 4824.30   186.584 143.846 2.7452 142.205 2.7515 1.641190       3.886771 
1 1 1 -8  2  11 o 348.110 3.7077 28962.10  615.453 29142.26  873.134 28784.20  867.654 349.186 5.2438 347.034 5.2432 2.151703       7.415371 
1 1 1 -8  2  12 o 74.740  1.6006 1332.74   57.043  1316.01   80.615  1349.52   80.728  74.270  2.2763 75.211  2.2509 -0.9401703     3.201257 
1 1 1 -8  2  13 o 39.209  1.6807 367.082   31.406  354.546   44.552  379.464   44.278  38.542  2.4241 39.875  2.3286 -1.333019      3.361355 
1 1 1 -8  2  14 o 105.881 1.7277 2676.57   87.230  2698.38   123.705 2655.01   123.021 106.310 2.4402 105.452 2.4465 0.8581467      3.455423 
1 1 1 -8  2  15 o 181.766 2.2494 7899.19   194.963 7887.29   275.648 7911.11   275.790 181.629 3.1827 181.903 3.1795 -0.2745667     4.498708 
1 1 1 -8  2  16 o 53.182  2.2692 676.121   57.477  630.809   80.120  724.165   82.501  51.344  3.2724 55.020  3.1445 -3.675861      4.538389 
1 1 1 -8  2  17 o 123.260 1.8350 3632.26   107.841 3719.66   153.705 3547.52   151.342 124.722 2.5844 121.799 2.6058 2.923111       3.670049 
1 1 1 -8  2  18 o 47.799  1.6399 546.392   37.372  533.223   52.577  559.839   53.132  47.216  2.3352 48.382  2.3030 -1.166153      3.279768 
1 1 1 -8  2  19 o 105.332 1.7420 2657.24   87.482  2727.66   124.604 2588.78   122.851 106.711 2.4487 103.953 2.4783 2.757904       3.484021 
1 1 1 -8  2  20 o 38.663  1.6890 358.392   31.113  378.771   44.380  338.695   43.631  39.748  2.3415 37.578  2.4349 2.169945       3.378046 
1 1 1 -8  2  21 o 54.854  1.6121 722.105   42.168  717.631   59.658  726.572   59.611  54.683  2.2879 55.025  2.2719 -0.3421211     3.224290 
1 1 1 -8  2  22 o 33.442  3.9642 273.415   63.216  273.415   63.216  0.0000    0.0000  33.442  3.9642 ?       ?      ?              ?        
1 1 1 -8  2  23 o 16.403  2.8157 69.267    22.216  89.130    31.438  49.452    31.399  18.756  3.6463 14.050  4.2917 4.706012       5.631496 
1 1 1 -8  2  24 o 47.430  1.6999 546.720   38.403  512.065   53.781  582.773   54.855  45.876  2.4585 48.984  2.3484 -3.107983      3.399889 
1 1 1 -8  2  25 o 55.538  2.1565 785.454   52.712  730.101   92.525  812.053   64.138  53.531  3.6247 57.545  2.3374 -4.013798      4.312963 
1 1 1 -8  2  26 o 43.099  1.7622 465.405   36.188  441.378   50.664  490.432   51.708  41.928  2.5341 44.270  2.4495 -2.341869      3.524395 
1 1 1 -8  2  27 o 23.174  2.9831 152.340   30.488  181.890   53.543  138.162   37.088  23.994  4.8466 22.354  3.4794 1.640093       5.966223 
1 1 1 -8  3  1  o 360.131 7.6525 31026.04  1314.15 31026.04  1314.15 0.0000    0.0000  360.131 7.6525 ?       ?      ?              ?        
1 1 1 -8  3  2  o 163.454 2.0949 6372.38   163.261 6240.48   229.621 6507.24   232.173 161.743 2.9772 165.165 2.9479 -3.421600      4.189712 
1 1 1 -8  3  3  o 326.032 3.5024 25377.77  544.501 25230.67  767.948 25526.48  772.150 325.082 4.9540 326.983 4.9522 -1.900330      7.004727 
1 1 1 -8  3  4  o 86.509  1.6128 1784.55   66.505  1718.32   93.417  1852.62   94.702  84.881  2.3080 88.137  2.2533 -3.255280      3.225552 
1 1 1 -8  3  5  o 292.262 3.1854 20385.45  443.899 20674.71  632.293 20104.33  623.340 294.306 4.5054 290.218 4.5042 4.087982       6.370783 
1 1 1 -8  3  6  o 174.567 2.1721 7268.62   180.796 7155.01   254.207 7384.90   257.186 173.187 3.0782 175.947 3.0654 -2.760651      4.344146 
1 1 1 -8  3  7  o 280.250 4.3655 18724.74  582.732 17695.73  802.989 19869.61  846.985 272.132 6.1880 288.367 6.1596 -16.23428      8.731036 
1 1 1 -8  3  8  o 195.529 4.6713 9127.53   435.540 9127.53   435.540 0.0000    0.0000  195.529 4.6713 ?       ?      ?              ?        
1 1 1 -8  3  9  o 45.925  1.9163 471.096   39.927  609.067   71.002  407.291   48.284  50.528  2.9469 41.323  2.4504 9.204937       3.832568 
1 1 1 -8  3  10 o 105.324 1.7116 2645.99   85.962  2676.71   121.954 2615.65   121.186 105.932 2.4143 104.716 2.4269 1.215561       3.423265 
1 1 1 -8  3  11 o 285.318 3.1301 19443.23  425.848 19677.10  605.511 19214.36  599.022 287.016 4.4242 283.621 4.4292 3.395477       6.260284 
1 1 1 -8  3  12 o 110.869 1.7470 2933.15   92.360  2920.09   130.769 2946.14   130.464 110.623 2.4790 111.116 2.4623 -0.4929276     3.494026 
1 1 1 -8  3  13 o 104.757 1.7121 2618.60   85.511  2678.55   122.020 2560.75   119.869 105.935 2.4155 103.579 2.4269 2.356316       3.424126 
1 1 1 -8  3  14 o 36.081  1.7562 310.588   30.203  320.916   43.469  300.948   41.995  36.661  2.4866 35.502  2.4807 1.158741       3.512368 
1 1 1 -8  3  15 o 131.782 1.8853 4148.39   118.465 4218.85   168.477 4079.48   166.607 132.889 2.6587 130.674 2.6738 2.214981       3.770638 
1 1 1 -8  3  16 o 133.628 2.6863 4278.00   171.157 4350.59   243.854 4207.52   240.291 134.746 3.7952 132.510 3.8028 2.235535       5.372609 
1 1 1 -8  3  17 o 93.435  1.6756 2086.79   74.653  2069.19   105.585 2104.38   105.566 93.040  2.3799 93.830  2.3594 -0.7898712     3.351191 
1 1 1 -8  3  18 o 85.224  1.6496 1737.37   67.037  1728.86   94.695  1745.92   94.916  85.014  2.3359 85.433  2.3299 -0.4191055     3.299180 
1 1 1 -8  3  19 o 28.001  2.3596 180.605   29.662  212.264   53.286  166.390   35.706  29.670  3.7663 26.332  2.8436 3.337460       4.719252 
1 1 1 -8  3  20 o 86.614  2.0281 1795.70   78.713  1827.90   137.711 1780.08   95.927  87.065  3.3170 86.164  2.3347 0.9012985      4.056285 
1 1 1 -8  3  21 o 41.820  1.6936 420.603   33.721  406.941   48.536  433.349   46.883  41.152  2.4734 42.487  2.3141 -1.334896      3.387120 
1 1 1 -8  3  22 o 73.098  2.0074 1302.98   65.966  1328.33   81.266  1254.01   112.950 74.318  2.2932 71.879  3.2954 2.439041       4.014729 
1 1 1 -8  3  23 o 83.356  1.6759 1678.27   66.610  1660.28   93.651  1696.69   94.760  82.904  2.3689 83.807  2.3712 -0.9029770     3.351766 
1 1 1 -8  3  24 o 59.347  1.6561 854.893   46.819  802.736   65.142  910.624   67.337  57.459  2.3775 61.234  2.3061 -3.774677      3.312194 
1 1 1 -8  3  25 o 41.220  1.7619 418.530   34.619  402.578   48.513  435.082   49.416  40.406  2.5179 42.034  2.4654 -1.628185      3.523885 
1 1 1 -8  3  26 o 36.746  1.8680 340.562   32.528  293.079   45.003  392.507   47.070  33.958  2.7792 39.535  2.4968 -5.577042      3.736032 
1 1 1 -8  3  27 o 28.690  2.6287 230.088   34.108  242.428   58.158  223.618   42.110  28.538  4.2737 28.841  3.0619 -0.3027172     5.257321 
1 1 1 -8  4  1  o 173.239 3.0754 7163.02   254.032 7033.35   357.739 7294.91   360.792 171.657 4.3704 174.821 4.3279 -3.164673      6.150747 
1 1 1 -8  4  2  f 133.468 1.8834 4249.05   119.864 4201.25   169.489 4296.88   169.538 132.717 2.6782 134.219 2.6489 -1.502457      3.766880 
1 1 1 -8  4  3  o 145.860 1.9669 5073.01   136.769 4922.91   191.625 5228.87   195.268 143.661 2.7973 148.059 2.7658 -4.397766      3.933711 
1 1 1 -8  4  4  o 117.125 1.7686 3271.42   98.768  3203.52   138.785 3341.09   140.590 115.894 2.5113 118.357 2.4910 -2.462517      3.537217 
1 1 1 -8  4  5  o 157.532 2.0426 5918.65   153.429 6010.66   218.553 5829.24   215.444 158.739 2.8873 156.325 2.8902 2.414108       4.085293 
1 1 1 -8  4  6  o 122.191 3.5885 3562.45   209.089 3562.45   209.089 0.0000    0.0000  122.191 3.5885 ?       ?      ?              ?        
1 1 1 -8  4  7  o 231.762 3.7523 12814.97  414.473 13309.75  597.261 12355.37  575.644 236.073 5.3056 227.451 5.3074 8.621353       7.504562 
1 1 1 -8  4  8  o 167.042 2.9874 6659.95   237.936 6779.28   337.767 6542.41   335.233 168.528 4.2030 165.555 4.2464 2.972366       5.974745 
1 1 1 -8  4  9  o 247.177 3.9399 14593.42  464.276 14988.12  664.051 14215.99  649.367 250.446 5.5604 243.908 5.5832 6.538544       7.879724 
1 1 1 -8  4  10 o 122.768 1.8142 3591.61   106.141 3772.74   152.752 3422.51   147.592 125.759 2.5472 119.778 2.5841 5.980286       3.628469 
1 1 1 -8  4  11 o 274.493 3.0335 17997.69  397.050 18156.70  563.804 17841.23  559.251 275.696 4.2886 273.290 4.2914 2.405975       6.067004 
1 1 1 -8  4  12 o 111.016 1.7517 2940.89   92.729  2975.53   131.759 2906.89   130.527 111.664 2.4745 110.368 2.4801 1.295570       3.503448 
1 1 1 -8  4  13 f 103.086 2.4017 2536.57   118.061 0.0000    0.0000  2536.57   118.061 ?       ?      103.086 2.4017 ?              ?        
1 1 1 -8  4  14 o 219.423 3.1372 11554.99  309.873 11475.08  534.117 11595.53  380.444 218.673 5.1222 220.173 3.6236 -1.500320      6.274409 
1 1 1 -8  4  15 o 51.022  2.3212 621.656   56.474  0.0000    0.0000  621.656   56.474  ?       ?      51.022  2.3212 ?              ?        
1 1 1 -8  4  16 o 88.297  2.3493 1865.59   98.894  1901.54   141.634 1831.39   138.146 89.126  3.3326 87.469  3.3121 1.657349       4.698532 
1 1 1 -8  4  17 o 139.350 2.3669 4600.87   148.111 4812.90   259.792 4498.77   180.279 141.583 3.8480 137.117 2.7572 4.465759       4.733852 
1 1 1 -8  4  18 o 99.837  1.7164 2385.30   81.713  2386.08   115.734 2384.52   115.386 99.853  2.4306 99.822  2.4241 0.3157043E-01  3.432807 
1 1 1 -8  4  19 o 22.054  2.1792 116.959   22.856  106.110   32.056  128.175   32.596  21.007  3.2002 23.102  2.9589 -2.095240      4.358482 
1 1 1 -8  4  20 o 50.775  1.6149 618.170   39.095  613.378   55.628  622.847   54.956  50.578  2.3065 50.972  2.2610 -0.3945160     3.229879 
1 1 1 -8  4  21 o 17.166  2.5414 74.923    20.958  36.637    29.467  114.112   29.813  12.573  4.1928 21.759  2.8733 -9.186366      5.082865 
1 1 1 -8  4  22 o 77.098  1.9823 1422.26   69.060  1392.89   84.661  1480.64   119.387 76.078  2.3337 78.118  3.2050 -2.039413      3.964606 
1 1 1 -8  4  23 o 46.339  1.6984 519.511   37.500  497.360   53.134  541.496   52.933  45.339  2.4576 47.339  2.3449 -1.999889      3.396856 
1 1 1 -8  4  24 o 17.109  2.7850 76.090    22.243  69.596    30.508  83.460    32.500  16.316  3.9610 17.902  3.9161 -1.585659      5.570045 
1 1 1 -8  4  25 o 86.480  1.7195 1840.61   70.862  1752.46   98.509  1935.15   102.011 84.315  2.4501 88.644  2.4133 -4.329315      3.439081 
1 1 1 -8  4  26 o 44.247  2.1265 504.479   43.011  503.809   71.364  504.862   53.901  43.736  3.4218 44.758  2.5255 -1.021988      4.252899 
1 1 1 -8  4  27 o 21.666  3.5128 153.021   35.803  121.000   48.616  190.968   52.924  18.717  5.2396 24.614  4.6802 -5.896933      7.025505 
1 1 1 -8  5  1  o 59.848  2.3100 850.664   65.748  941.040   96.455  772.228   89.858  62.804  3.2207 56.892  3.3123 5.912441       4.619974 
1 1 1 -8  5  2  o 233.401 2.6705 12984.32  297.039 12437.38  412.408 13573.92  428.190 228.299 3.7883 238.503 3.7650 -10.20430      5.340975 
1 1 1 -8  5  3  o 142.522 1.9432 4844.66   132.051 4749.77   185.829 4941.44   187.683 141.112 2.7616 143.932 2.7345 -2.819641      3.886436 
1 1 1 -8  5  4  o 131.955 1.8643 4153.11   117.307 4144.73   165.601 4161.54   166.196 131.821 2.6345 132.088 2.6386 -0.2670441     3.728639 
1 1 1 -8  5  5  o 157.538 2.0418 5919.29   153.372 5996.09   218.471 5844.66   215.363 158.545 2.8898 156.530 2.8853 2.014740       4.083575 
1 1 1 -8  5  6  o 190.324 3.2528 8644.01   295.146 8414.39   413.044 8883.57   421.896 187.741 4.6138 192.906 4.5865 -5.164520      6.505568 
1 1 1 -8  5  7  o 62.662  3.1125 936.762   93.004  0.0000    0.0000  936.762   93.004  ?       ?      62.662  3.1125 ?              ?        
1 1 1 -8  5  8  o 71.953  2.2102 1235.49   75.813  1265.15   107.010 1205.60   107.422 72.821  3.0817 71.085  3.1691 1.735909       4.420416 
1 1 1 -8  5  9  o 143.286 2.7471 4897.83   187.624 5097.86   268.734 4707.60   262.072 146.140 3.8563 140.432 3.9136 5.707581       5.494284 
1 1 1 -8  5  10 o 141.610 2.7393 4784.39   184.976 0.0000    0.0000  4784.39   184.976 ?       ?      141.610 2.7393 ?              ?        
1 1 1 -8  5  11 o 102.753 1.7102 2519.04   83.796  2545.22   118.745 2493.06   118.268 103.285 2.4110 102.221 2.4263 1.064087       3.420497 
1 1 1 -8  5  12 o 51.023  1.6255 621.088   39.537  627.092   56.702  615.406   55.156  51.262  2.3196 50.783  2.2777 0.4790497      3.250925 
1 1 1 -8  5  13 o 171.921 2.1660 7057.19   177.514 7294.20   254.348 6832.12   247.861 174.734 3.0526 169.107 3.0737 5.627457       4.331995 
1 1 1 -8  5  14 o 128.361 1.8635 3934.54   114.047 4033.73   162.546 3838.36   160.057 129.955 2.6230 126.766 2.6478 3.188217       3.727101 
1 1 1 -8  5  15 o 115.746 1.7859 3200.35   98.567  3220.11   139.808 3180.82   138.986 116.101 2.5253 115.390 2.5259 0.7105179      3.571761 
1 1 1 -8  5  16 o 71.507  1.9213 1158.71   62.324  1031.48   75.538  1430.02   110.304 65.701  2.4111 77.313  2.9920 -11.61185      3.842553 
1 1 1 -8  5  17 o 95.750  2.3963 2198.51   109.411 2180.05   154.467 2217.10   154.997 95.346  3.3974 96.155  3.3804 -0.8094788     4.792685 
1 1 1 -8  5  18 o 197.109 2.3921 9330.23   224.795 9569.03   321.301 9101.25   314.619 199.582 3.3761 194.636 3.3898 4.945328       4.784229 
1 1 1 -8  5  19 o 56.221  1.6118 756.518   43.188  793.072   61.895  721.834   60.290  57.546  2.2556 54.896  2.3032 2.650532       3.223681 
1 1 1 -8  5  20 o 59.971  1.5873 862.225   45.386  882.528   64.458  842.262   63.915  60.673  2.2279 59.268  2.2615 1.405209       3.174616 
1 1 1 -8  5  21 o 100.134 1.7228 2409.58   82.242  2334.23   115.509 2487.05   117.123 98.539  2.4582 101.729 2.4144 -3.189384      3.445657 
1 1 1 -8  5  22 o 48.578  1.6517 568.309   38.235  594.094   54.233  542.826   53.914  49.683  2.2891 47.473  2.3816 2.210415       3.303387 
1 1 1 -8  5  23 o 42.940  1.6952 446.157   34.708  446.353   48.759  445.955   49.416  42.954  2.3805 42.926  2.4142 0.2798843E-01  3.390443 
1 1 1 -8  5  24 o 39.583  1.7720 382.764   33.433  388.227   46.840  377.090   47.735  39.887  2.4627 39.278  2.5486 0.6082077      3.544019 
1 1 1 -8  5  25 o 10.881  2.8944 25.478    20.308  23.299    27.245  28.203    30.464  10.503  3.9714 11.258  4.2115 -0.7556667     5.788706 
1 1 1 -8  5  26 o 28.447  3.0326 225.976   39.303  174.546   53.506  286.243   57.921  24.328  4.7828 32.566  3.7299 -8.237959      6.065212 
1 1 1 -8  5  27 o 30.310  3.0877 278.125   42.162  207.475   57.361  361.152   62.182  25.124  4.9640 35.497  3.6736 -10.37335      6.175495 
1 1 1 -8  6  1  o 217.986 5.0675 11348.99  526.752 0.0000    0.0000  11348.99  526.752 ?       ?      217.986 5.0675 ?              ?        
1 1 1 -8  6  2  o 142.469 3.8974 4844.04   264.777 4844.04   264.777 0.0000    0.0000  142.469 3.8974 ?       ?      ?              ?        
1 1 1 -8  6  3  o 221.802 3.6369 11739.13  384.664 11739.13  384.664 0.0000    0.0000  221.802 3.6369 ?       ?      ?              ?        
1 1 1 -8  6  4  o 22.292  2.3524 120.271   24.136  97.638    33.353  145.155   34.973  19.917  3.6462 24.667  2.9732 -4.750704      4.704772 
1 1 1 -8  6  5  o 171.225 2.1525 6994.10   175.745 6996.23   249.045 6991.99   248.041 171.250 3.0497 171.199 3.0384 0.5151367E-01  4.304959 
1 1 1 -8  6  6  o 226.570 3.6870 12253.48  398.224 12636.02  570.820 11890.78  555.827 230.014 5.2043 223.127 5.2240 6.887421       7.373971 
1 1 1 -8  6  7  o 281.350 4.3815 18896.26  587.419 19729.00  849.446 18133.05  813.210 287.282 6.2008 275.418 6.1920 11.86353       8.762985 
1 1 1 -8  6  8  o 118.276 1.7816 3336.70   100.469 3405.66   142.720 3268.94   141.458 119.487 2.5048 117.064 2.5341 2.423615       3.563130 
1 1 1 -8  6  9  o 204.414 3.4216 9981.90   333.520 9995.33   471.235 9968.42   472.103 204.553 4.8312 204.276 4.8466 0.2767181      6.843228 
1 1 1 -8  6  10 o 79.152  1.6084 1494.60   60.699  1465.76   85.763  1523.54   85.920  78.386  2.2945 79.917  2.2546 -1.530640      3.216806 
1 1 1 -8  6  11 o 217.364 2.5342 11281.91  262.640 11523.16  374.629 11048.74  368.308 219.649 3.5768 215.078 3.5911 4.570602       5.068492 
1 1 1 -8  6  12 o 156.870 2.0514 5872.87   153.404 6080.49   219.763 5675.56   214.236 159.574 2.8881 154.167 2.9142 5.407135       4.102890 
1 1 1 -8  6  13 o 73.684  1.5942 1296.04   56.013  1296.04   79.016  1296.03   79.414  73.685  2.2488 73.684  2.2602 0.7400513E-03  3.188343 
1 1 1 -8  6  14 o 111.883 1.7622 2988.51   93.984  3097.69   134.184 2883.37   131.680 113.889 2.4708 109.876 2.5133 4.013603       3.524373 
1 1 1 -8  6  15 o 96.456  2.3844 2222.35   109.673 2222.35   109.673 0.0000    0.0000  96.456  2.3844 ?       ?      ?              ?        
1 1 1 -8  6  16 o 184.545 2.2777 8148.99   200.361 8451.07   287.458 7863.58   279.420 187.872 3.2087 181.218 3.2335 6.653656       4.555386 
1 1 1 -8  6  17 o 136.436 2.7235 4473.71   177.191 4457.12   249.905 4490.47   251.272 136.183 3.8483 136.689 3.8550 -0.5067291     5.447098 
1 1 1 -8  6  18 o 36.830  1.7679 324.524   31.033  338.175   44.666  311.785   43.148  37.579  2.4926 36.082  2.5078 1.497013       3.535882 
1 1 1 -8  6  19 o 102.687 1.7280 2527.40   84.585  2620.31   120.559 2437.32   118.705 104.551 2.4182 100.823 2.4690 3.728218       3.455967 
1 1 1 -8  6  20 o 23.578  2.0926 133.895   23.525  136.218   33.308  131.582   33.230  23.784  2.9369 23.372  2.9816 0.4117832      4.185124 
1 1 1 -8  6  21 o 59.010  1.9788 841.226   52.915  834.189   89.877  844.960   65.464  58.717  3.2100 59.303  2.3150 -0.5856590     3.957634 
1 1 1 -8  6  22 o 26.099  2.3455 166.601   28.274  169.050   35.959  162.635   45.761  26.422  2.8540 25.777  3.7229 0.6449280      4.691021 
1 1 1 -8  6  23 o 57.767  1.6505 807.667   45.459  809.554   63.882  805.732   64.704  57.842  2.3161 57.692  2.3520 0.1498871      3.300915 
1 1 1 -8  6  24 o 44.620  1.7123 486.353   36.413  466.441   51.347  506.499   51.646  43.682  2.4651 45.558  2.3773 -1.876389      3.424676 
1 1 1 -8  6  25 o 36.564  1.8504 332.012   32.223  313.164   44.355  353.076   46.891  35.465  2.6228 37.664  2.6109 -2.199436      3.700768 
1 1 1 -8  6  26 o 22.783  3.4990 157.527   36.319  156.843   46.815  158.561   57.559  23.277  4.3784 22.288  5.4590 0.9889431      6.997941 
1 1 1 -8  6  27 o 36.826  2.7302 399.172   47.762  358.221   65.999  444.203   69.208  34.585  4.0019 39.067  3.7150 -4.482014      5.460472 
1 1 1 -8  7  1  o 275.026 4.3226 17892.61  563.863 20356.42  849.004 15948.18  754.229 291.786 6.1019 258.265 6.1243 33.52145       8.645226 
1 1 1 -8  7  2  o 255.729 3.5017 15539.54  401.536 15852.74  702.417 15387.50  489.381 257.559 5.7192 253.898 4.0421 3.661591       7.003418 
1 1 1 -8  7  3  o 334.377 3.5831 26702.02  571.296 26963.74  812.081 26445.58  803.850 335.999 5.0685 332.755 5.0660 3.243805       7.166209 
1 1 1 -8  7  4  o 117.953 2.1722 3289.66   115.150 3407.35   201.275 3232.40   140.395 119.495 3.5323 116.411 2.5292 3.084503       4.344391 
1 1 1 -8  7  5  o 380.921 4.9035 34265.89  833.528 35958.63  1481.40 33481.75  1008.27 387.508 8.0170 374.333 5.6486 13.17468       9.807058 
1 1 1 -8  7  6  o 236.148 3.8039 13318.91  428.274 13630.53  611.837 13019.55  599.688 238.856 5.3718 233.440 5.3873 5.416016       7.607791 
1 1 1 -8  7  7  o 219.161 3.6075 11474.63  377.004 11371.05  532.289 11578.90  534.043 218.168 5.1165 220.155 5.0870 -1.987488      7.215046 
1 1 1 -8  7  8  o 264.457 2.9380 16696.17  370.475 16944.63  527.276 16453.92  520.648 266.400 4.1507 262.514 4.1592 3.886536       5.875998 
1 1 1 -8  7  9  o 232.581 3.7622 12929.15  417.207 13188.07  594.600 12678.05  585.545 234.875 5.3089 230.286 5.3323 4.589142       7.524470 
1 1 1 -8  7  10 o 153.801 2.0245 5644.62   148.465 5731.68   211.425 5559.93   208.528 154.971 2.8610 152.631 2.8651 2.339722       4.049007 
1 1 1 -8  7  11 o 117.465 1.7895 3292.60   100.216 3206.74   140.761 3380.86   142.714 115.912 2.5467 119.019 2.5146 -3.106827      3.578937 
1 1 1 -8  7  12 o 157.412 2.0535 5918.17   154.141 5932.21   218.029 5904.15   217.948 157.599 2.9012 157.225 2.9070 0.3736420      4.107059 
1 1 1 -8  7  13 o 90.937  1.6584 1974.01   71.898  1914.61   100.976 2035.09   102.397 89.549  2.3647 92.326  2.3259 -2.776512      3.316842 
1 1 1 -8  7  14 o 65.408  1.6101 1021.52   50.208  1052.07   71.343  991.532   70.671  66.378  2.2539 64.438  2.2999 1.940086       3.220251 
1 1 1 -8  7  15 o 57.700  1.5910 795.045   43.770  806.267   62.469  784.223   61.347  58.100  2.2548 57.301  2.2452 0.7993279      3.181962 
1 1 1 -8  7  16 o 77.814  1.6174 1446.78   60.005  1485.75   85.444  1408.85   84.287  78.849  2.2725 76.779  2.3022 2.069969       3.234871 
1 1 1 -8  7  17 o 42.357  2.3170 430.487   46.779  414.583   65.909  446.630   66.404  41.565  3.3253 43.149  3.2273 -1.584663      4.633934 
1 1 1 -8  7  18 f 102.216 1.7329 2502.37   84.457  2552.44   119.966 2453.17   118.920 103.232 2.4370 101.200 2.4643 2.032593       3.465827 
1 1 1 -8  7  19 o 115.309 1.8035 3190.23   99.154  3263.65   140.829 3118.06   139.629 116.630 2.5322 113.989 2.5688 2.641418       3.607062 
1 1 1 -8  7  20 o 62.313  1.6068 931.640   47.740  921.792   67.578  941.451   67.452  61.981  2.2865 62.644  2.2581 -0.6623154     3.213530 
1 1 1 -8  7  21 o 51.768  2.3723 647.800   58.444  595.131   80.316  707.076   85.205  49.527  3.4008 54.009  3.3084 -4.482494      4.744583 
1 1 1 -8  7  22 o 51.403  1.6650 637.260   40.774  602.435   57.311  672.952   58.021  49.968  2.4053 52.838  2.3028 -2.869625      3.329901 
1 1 1 -8  7  23 o 70.545  1.6431 1206.04   55.251  1247.06   78.251  1165.26   78.024  71.759  2.2868 69.331  2.3601 2.428375       3.286239 
1 1 1 -8  7  24 o 59.116  1.6630 854.206   46.855  819.436   66.048  889.434   66.481  57.879  2.3930 60.353  2.3100 -2.473469      3.326088 
1 1 1 -8  7  25 o 30.265  2.0109 230.407   28.990  216.228   40.203  245.764   41.841  29.276  2.8798 31.255  2.8074 -1.978144      4.021791 
1 1 1 -8  7  26 o 16.104  3.1800 88.216    28.191  110.292   33.449  34.078    52.380  19.889  3.6618 12.319  5.2002 7.569167       6.360073 
1 1 1 -8  7  27 o 37.131  2.3508 388.951   39.080  385.513   48.051  395.665   67.163  37.970  2.6539 36.293  3.8808 1.676674       4.701506 
1 1 1 -8  8  1  o 166.768 3.0097 6639.47   239.310 6732.92   341.695 6549.50   335.268 167.919 4.2673 165.617 4.2453 2.301651       6.019345 
1 1 1 -8  8  2  o 186.653 4.5626 8320.25   406.096 8320.25   406.096 0.0000    0.0000  186.653 4.5626 ?       ?      ?              ?        
1 1 1 -8  8  3  o 248.725 3.9684 14767.78  470.670 14767.78  470.670 0.0000    0.0000  248.725 3.9684 ?       ?      ?              ?        
1 1 1 -8  8  4  o 82.901  1.6175 1639.11   63.930  1682.03   90.845  1597.00   89.983  83.976  2.2686 81.825  2.3062 2.150658       3.234983 
1 1 1 -8  8  5  o 200.272 3.3813 9568.24   322.706 9134.00   448.067 10036.23  465.162 195.555 4.8050 204.989 4.7587 -9.434280      6.762656 
1 1 1 -8  8  6  o 218.883 3.5955 11428.02  374.967 12036.37  542.377 10871.05  518.965 224.455 5.0675 213.310 5.1021 11.14500       7.190967 
1 1 1 -8  8  7  o 181.894 2.2402 7894.76   194.301 7945.50   275.707 7844.69   273.868 182.475 3.1686 181.314 3.1676 1.161224       4.480340 
1 1 1 -8  8  8  o 128.754 1.8537 3950.33   113.688 4217.80   163.648 3700.83   158.056 132.963 2.5811 124.546 2.6614 8.417213       3.707386 
1 1 1 -8  8  9  o 116.962 2.5053 3266.45   139.727 3263.69   197.072 3269.24   198.140 116.913 3.5349 117.011 3.5511 -0.9868622E-01 5.010590 
1 1 1 -8  8  10 o 166.656 2.1238 6630.98   168.779 6635.01   238.987 6626.98   238.394 166.706 3.0064 166.606 3.0007 0.1004791      4.247639 
1 1 1 -8  8  11 o 114.981 2.1705 3147.01   112.037 3126.12   136.811 3189.56   195.219 114.437 2.5071 115.524 3.5438 -1.086517      4.340971 
1 1 1 -8  8  12 o 103.572 2.4413 2562.41   120.454 2728.43   172.972 2406.09   167.839 106.831 3.3955 100.313 3.5088 6.517799       4.882676 
1 1 1 -8  8  13 o 45.001  2.0485 485.685   41.097  478.896   72.084  488.955   50.024  44.749  3.3781 45.253  2.3182 -0.5040474     4.097044 
1 1 1 -8  8  14 o 160.642 2.5555 6150.11   184.240 6260.65   321.474 6096.04   224.827 161.603 4.1717 159.681 2.9527 1.921600       5.110919 
1 1 1 -8  8  15 o 69.582  1.9624 1165.17   61.336  1135.60   105.683 1180.19   75.319  68.876  3.2178 70.287  2.2472 -1.411079      3.924784 
1 1 1 -8  8  16 o 33.736  1.8107 272.288   29.106  258.659   40.979  286.162   41.348  32.882  2.6135 34.590  2.5068 -1.708683      3.621392 
1 1 1 -8  8  17 o 76.463  2.2777 1403.30   83.025  1361.33   117.007 1445.86   117.828 75.305  3.2584 77.620  3.1834 -2.314743      4.555338 
1 1 1 -8  8  18 o 88.099  1.6678 1859.03   70.060  1848.72   98.636  1869.52   99.530  87.853  2.3545 88.345  2.3626 -0.4912567     3.335509 
1 1 1 -8  8  19 o 102.367 1.7270 2514.15   84.302  2521.44   119.426 2506.92   119.018 102.515 2.4430 102.219 2.4417 0.2953644      3.454065 
1 1 1 -8  8  20 o 82.185  1.6434 1621.64   64.405  1633.62   91.070  1609.65   91.094  82.491  2.3152 81.879  2.3331 0.6118622      3.286869 
1 1 1 -8  8  21 o 65.013  2.3042 1024.09   71.374  997.616   98.520  1053.34   103.545 64.142  3.2211 65.883  3.2959 -1.741302      4.608468 
1 1 1 -8  8  22 o 39.055  1.7426 368.800   32.375  402.060   46.202  336.710   45.381  40.805  2.3745 37.305  2.5511 3.499466       3.485120 
1 1 1 -8  8  23 o 36.552  1.8342 325.433   31.950  309.271   44.621  342.436   45.768  35.611  2.6276 37.493  2.5599 -1.882095      3.668476 
1 1 1 -8  8  24 o 17.785  2.8107 85.094    23.349  68.454    33.791  100.298   32.300  15.932  4.3331 19.638  3.5812 -3.705523      5.621474 
1 1 1 -8  8  25 o 21.009  2.5525 117.297   24.923  106.814   35.258  127.767   35.235  19.800  3.8730 22.218  3.3257 -2.417730      5.104956 
1 1 1 -8  8  26 f 30.526  2.6756 256.121   35.323  249.902   42.049  271.029   65.109  30.881  2.8554 30.170  4.5257 0.7114372      5.351224 
1 1 1 -8  9  1  o 135.669 2.7070 4369.53   174.552 4882.28   257.431 3933.17   237.481 142.997 3.7753 128.342 3.8804 14.65480       5.413936 
1 1 1 -8  9  2  o 173.193 3.0694 7162.33   253.446 6965.12   355.743 7365.61   361.171 170.771 4.3686 175.616 4.3129 -4.844864      6.138854 
1 1 1 -8  9  3  o 71.875  1.9133 1194.44   62.292  1352.47   109.150 1118.11   75.859  75.286  3.0404 68.465  2.3236 6.821640       3.826622 
1 1 1 -8  9  4  o 241.776 3.3655 14013.63  366.350 13812.21  630.240 14116.42  450.227 240.382 5.4982 243.170 3.8828 -2.788177      6.731001 
1 1 1 -8  9  5  o 84.255  3.2437 1694.10   130.324 1694.10   130.324 0.0000    0.0000  84.255  3.2437 ?       ?      ?              ?        
1 1 1 -8  9  6  o 197.956 4.7281 9362.10   446.307 9362.10   446.307 0.0000    0.0000  197.956 4.7281 ?       ?      ?              ?        
1 1 1 -8  9  7  f 119.970 1.7987 3433.00   102.881 3525.09   146.697 3343.88   144.324 121.553 2.5309 118.387 2.5565 3.166237       3.597388 
1 1 1 -8  9  8  o 63.522  1.5776 963.422   47.685  1043.14   67.794  885.359   67.086  66.126  2.1500 60.918  2.3094 5.208607       3.155295 
1 1 1 -8  9  9  o 104.993 2.4229 2627.75   121.189 2497.10   167.251 2772.17   175.846 102.251 3.4302 107.736 3.4229 -5.484894      4.845854 
1 1 1 -8  9  10 o 166.736 2.1257 6639.09   169.009 6571.78   238.335 6707.18   239.700 165.885 3.0130 167.587 2.9995 -1.701477      4.251481 
1 1 1 -8  9  11 o 73.611  1.5949 1293.49   55.978  1305.15   78.910  1281.67   79.422  73.946  2.2379 73.276  2.2730 0.6693954      3.189766 
1 1 1 -8  9  12 o 239.500 2.7291 13728.00  311.680 13696.66  440.074 13759.54  441.494 239.226 3.8578 239.774 3.8614 -0.5476837     5.458248 
1 1 1 -8  9  13 o 78.281  1.6105 1463.10   60.110  1433.64   84.564  1493.18   85.459  77.484  2.2887 79.078  2.2663 -1.593788      3.220925 
1 1 1 -8  9  14 o 95.193  1.6768 2164.34   76.101  2108.09   106.907 2222.13   108.353 93.938  2.3866 96.447  2.3560 -2.509621      3.353588 
1 1 1 -8  9  15 o 171.459 3.0852 7066.42   252.232 6974.31   354.979 7160.35   358.466 170.328 4.3705 172.590 4.3556 -2.261658      6.170331 
1 1 1 -8  9  16 o 68.910  1.5971 1135.51   52.474  1118.16   74.340  1152.73   74.079  68.383  2.2798 69.436  2.2373 -1.052910      3.194213 
1 1 1 -8  9  17 o 25.871  3.0077 166.225   35.396  211.063   50.556  123.112   49.574  29.618  3.5796 22.123  4.8343 7.494713       6.015309 
1 1 1 -8  9  18 o 89.724  1.6632 1929.10   71.159  1927.83   100.669 1930.38   100.600 89.694  2.3537 89.754  2.3505 -0.5998230E-01 3.326385 
1 1 1 -8  9  19 o 15.623  2.6918 61.485    19.868  60.203    28.338  62.724    27.864  15.461  3.8565 15.784  3.7564 -0.3224812     5.383576 
1 1 1 -8  9  20 o 59.333  1.6028 845.384   45.335  869.706   64.235  821.244   63.993  60.189  2.2381 58.477  2.2949 1.711262       3.205538 
1 1 1 -8  9  21 o 49.098  2.3463 584.538   54.835  560.915   74.870  611.873   80.538  48.046  3.2679 50.151  3.3677 -2.105797      4.692642 
1 1 1 -8  9  22 o 69.245  1.6386 1158.81   54.087  1119.19   76.280  1198.88   76.703  68.041  2.3510 70.449  2.2833 -2.407997      3.277286 
1 1 1 -8  9  23 o 46.145  1.7138 518.700   37.652  556.918   53.714  481.780   52.794  47.844  2.3544 44.446  2.4910 3.397453       3.427554 
1 1 1 -8  9  24 o 71.123  2.0511 1260.02   65.914  1270.74   112.708 1254.45   81.258  70.837  3.3367 71.409  2.3863 -0.5725784     4.102176 
1 1 1 -8  9  25 o 48.159  2.0833 584.523   45.673  629.064   77.965  561.250   56.356  49.062  3.3325 47.256  2.5009 1.806271       4.166549 
1 1 1 -8  9  26 o 46.461  2.1611 566.745   45.547  622.854   78.426  538.189   55.950  47.407  3.4693 45.514  2.5779 1.892948       4.322203 
1 1 1 -8  10 1  o 181.163 3.1747 7817.29   273.727 8478.05   400.510 7238.12   374.968 188.323 4.4599 174.002 4.5192 14.32150       6.349313 
1 1 1 -8  10 2  o 108.503 2.4672 2800.97   126.804 2377.75   174.002 3280.29   185.176 99.785  3.6568 117.220 3.3128 -17.43445      4.934302 
1 1 1 -8  10 3  o 192.150 2.8394 8769.52   244.881 8963.65   427.764 8674.88   298.661 193.667 4.6320 190.633 3.2855 3.034042       5.678864 
1 1 1 -8  10 4  o 55.601  2.2695 737.656   60.141  731.021   83.548  744.792   86.641  55.342  3.1659 55.859  3.2527 -0.5171432     4.539097 
1 1 1 -8  10 5  o 189.709 3.2601 8596.34   294.831 8869.64   422.260 8336.36   411.843 192.651 4.5965 186.767 4.6243 5.883881       6.520133 
1 1 1 -8  10 6  o 136.767 2.6851 4461.31   174.972 4718.08   252.352 4223.56   242.820 140.554 3.7651 132.980 3.8293 7.573746       5.370253 
1 1 1 -8  10 7  o 153.736 2.8671 5641.37   210.187 5641.37   210.187 0.0000    0.0000  153.736 2.8671 ?       ?      ?              ?        
1 1 1 -8  10 8  o 194.248 2.3365 9007.94   216.383 8786.42   302.652 9239.57   309.485 191.806 3.3090 196.691 3.2997 -4.884888      4.673079 
1 1 1 -8  10 9  f 113.260 2.4788 3064.56   133.858 3009.55   187.563 3121.67   191.095 112.224 3.5049 114.295 3.5062 -2.071144      4.957640 
1 1 1 -8  10 10 o 144.308 2.4314 5067.38   158.204 4693.87   266.776 5270.00   196.481 140.068 3.9942 148.548 2.7738 -8.480255      4.862854 
1 1 1 -8  10 11 o 44.320  2.2803 468.944   48.192  468.944   48.192  0.0000    0.0000  44.320  2.2803 ?       ?      ?              ?        
1 1 1 -8  10 12 o 119.485 1.7967 3409.88   102.367 3390.37   144.171 3429.71   145.372 119.140 2.5377 119.829 2.5441 -0.6885452     3.593389 
1 1 1 -8  10 13 o 81.842  1.6208 1599.68   63.253  1577.57   89.222  1622.03   89.686  81.273  2.3022 82.411  2.2822 -1.138367      3.241691 
1 1 1 -8  10 14 o 40.058  1.6813 383.385   32.111  380.948   44.997  385.915   45.839  39.929  2.3633 40.187  2.3920 -0.2583923     3.362599 
1 1 1 -8  10 15 o 55.036  2.3322 727.928   60.227  567.322   83.267  904.138   87.218  48.626  3.5911 61.447  2.9766 -12.82079      4.664347 
1 1 1 -8  10 16 o 80.594  1.6275 1553.08   62.518  1485.82   87.475  1623.31   89.382  78.808  2.3277 82.380  2.2753 -3.571907      3.255060 
1 1 1 -8  10 17 o 17.056  2.8274 82.150    23.759  108.842   29.061  28.341    41.261  21.297  2.8616 12.816  4.8774 8.480371       5.654897 
1 1 1 -8  10 18 o 24.013  2.0990 140.358   23.568  108.707   33.264  172.263   33.398  21.238  3.2845 26.788  2.6146 -5.549574      4.198098 
1 1 1 -8  10 19 o 50.985  1.6297 624.065   39.581  658.718   56.143  589.821   55.810  52.401  2.2468 49.569  2.3611 2.831875       3.259333 
1 1 1 -8  10 20 o 73.429  1.6262 1295.42   56.930  1265.38   79.852  1326.48   81.188  72.561  2.3078 74.296  2.2916 -1.735283      3.252311 
1 1 1 -8  10 21 o 46.113  2.0359 492.609   41.874  454.749   50.120  580.119   76.199  43.419  2.4207 48.807  3.2741 -5.387794      4.071778 
1 1 1 -8  10 22 o 19.039  2.4973 91.469    22.086  99.932    30.642  82.318    31.864  20.185  3.1835 17.894  3.8486 2.290653       4.994643 
1 1 1 -8  10 23 f 8.6843  2.7600 -10.2020  21.625  -4.5295   40.236  -12.5061  25.643  9.9611  4.3806 7.4074  3.3587 2.553694       5.519993 
1 1 1 -8  10 24 o 26.966  2.1484 183.459   27.601  173.481   38.719  193.769   39.356  26.190  3.1003 27.742  2.9750 -1.552076      4.296755 
1 1 1 -8  10 25 o 14.837  2.8853 62.744    22.223  38.063    31.088  88.533    31.779  11.912  4.2877 17.762  3.8621 -5.850247      5.770637 
1 1 1 -8  10 26 o 15.559  3.0706 77.093    23.648  76.559    33.857  77.602    33.043  15.458  4.3886 15.659  4.2958 -0.2011166     6.141108 
1 1 1 -8  11 1  o 87.873  2.3403 1847.72   97.756  1673.72   137.904 2023.47   138.596 83.700  3.4552 92.046  3.1577 -8.345894      4.680700 
1 1 1 -8  11 2  o 93.079  2.3293 2063.38   103.149 2269.98   149.902 1877.58   142.156 97.496  3.2243 88.663  3.3623 8.832512       4.658505 
1 1 1 -8  11 3  f 169.561 3.0519 6820.55   245.616 6001.11   332.466 7805.18   364.438 158.425 4.4009 180.696 4.2296 -22.27020      6.103848 
1 1 1 -8  11 4  o 307.267 4.7271 22640.48  692.398 21979.00  965.663 23340.39  993.319 302.648 6.6912 311.884 6.6790 -9.235870      9.454198 
1 1 1 -8  11 5  o 193.355 3.3083 8923.41   304.686 9499.73   442.146 8402.25   420.454 199.291 4.6526 187.419 4.7046 11.87180       6.616632 
1 1 1 -8  11 6  o 77.848  1.9465 1438.00   68.283  1420.58   83.583  1472.95   118.400 77.158  2.2717 78.538  3.1615 -1.379730      3.893056 
1 1 1 -8  11 7  o 107.057 2.0936 2718.93   100.882 2683.54   123.318 2790.53   175.408 106.036 2.4389 108.077 3.4036 -2.040550      4.187179 
1 1 1 -8  11 8  o 70.312  1.9155 1184.93   60.630  1194.30   74.511  1166.57   104.304 70.741  2.2089 69.882  3.1301 0.8593750      3.830977 
1 1 1 -8  11 9  o 92.744  2.0376 2064.19   84.540  2082.71   103.290 2026.61   147.140 93.407  2.3190 92.080  3.3511 1.326447       4.075215 
1 1 1 -8  11 10 o 92.204  2.3368 2028.41   102.630 1908.25   141.791 2160.64   148.740 89.340  3.3283 95.068  3.2810 -5.728317      4.673610 
1 1 1 -8  11 11 o 138.452 1.9185 4579.49   126.660 4547.19   178.797 4612.03   179.452 137.961 2.7178 138.942 2.7085 -0.9811096     3.837010 
1 1 1 -8  11 12 o 119.631 1.8000 3418.59   102.673 3356.84   144.299 3481.92   146.120 118.536 2.5529 120.725 2.5382 -2.189598      3.599977 
1 1 1 -8  11 13 o 71.456  1.5908 1219.63   54.203  1218.55   76.522  1220.72   76.787  71.424  2.2468 71.487  2.2526 -0.6334686E-01 3.181527 
1 1 1 -8  11 14 o 117.695 1.7951 3312.10   100.742 3289.45   141.892 3335.12   143.058 117.289 2.5370 118.100 2.5403 -0.8109894     3.590158 
1 1 1 -8  11 15 o 102.654 2.4299 2528.25   118.901 2628.85   169.779 2431.41   166.569 104.664 3.4018 100.643 3.4708 4.020607       4.859878 
1 1 1 -8  11 16 o 34.097  1.7525 278.826   28.450  291.294   39.804  265.804   40.680  34.883  2.3930 33.312  2.5609 1.570980       3.504947 
1 1 1 -8  11 17 o 80.161  1.6393 1537.13   62.599  1443.98   86.829  1637.94   90.331  77.632  2.3456 82.691  2.2909 -5.058838      3.278671 
1 1 1 -8  11 18 o 47.621  1.6286 544.524   36.933  571.472   51.913  516.904   52.555  48.824  2.2297 46.418  2.3743 2.406425       3.257178 
1 1 1 -8  11 19 o 46.096  1.6287 510.025   35.777  485.331   50.147  535.626   51.059  44.955  2.3393 47.237  2.2668 -2.282284      3.257374 
1 1 1 -8  11 20 o 18.710  2.5339 86.758    22.110  99.269    31.751  74.979    30.808  20.223  3.2926 17.197  3.8525 3.025990       5.067799 
1 1 1 -8  11 21 o 30.977  1.9029 232.850   28.067  220.335   39.923  245.081   39.467  30.137  2.7781 31.818  2.6012 -1.681034      3.805793 
1 1 1 -8  11 22 o 29.847  1.9217 217.557   27.267  196.191   38.164  239.838   38.973  28.322  2.8259 31.373  2.6051 -3.051798      3.843422 
1 1 1 -8  11 23 o 21.503  3.0674 127.635   28.602  106.626   50.541  137.534   34.692  19.521  5.2953 23.485  3.0978 -3.964363      6.134881 
1 1 1 -8  11 24 o 33.190  1.9217 276.527   30.403  266.946   42.437  286.631   43.578  32.591  2.7306 33.788  2.7047 -1.196671      3.843409 
1 1 1 -8  11 25 f 46.437  1.7660 549.928   39.100  539.126   54.878  561.065   55.724  45.966  2.5037 46.907  2.4913 -0.9411354     3.531953 
1 1 1 -8  11 26 o 28.634  2.1148 225.428   28.874  224.629   41.022  226.213   40.647  28.556  3.0126 28.712  2.9689 -0.1562824     4.229670 
1 1 1 -8  12 1  o 150.303 2.8391 5405.00   203.470 5381.31   288.795 5428.35   286.717 149.973 4.0383 150.633 3.9916 -0.6600952     5.678109 
1 1 1 -8  12 2  f 85.629  2.2904 1742.63   93.130  1984.43   136.793 1533.72   127.146 91.141  3.1475 80.116  3.3281 11.02509       4.580756 
1 1 1 -8  12 3  o 94.950  2.3660 2135.76   106.162 2580.89   157.579 1765.81   143.657 103.942 3.1793 85.959  3.5047 17.98350       4.731902 
1 1 1 -8  12 4  o 179.999 3.1483 7752.08   270.190 7577.88   379.445 7931.27   384.825 177.945 4.4718 182.052 4.4329 -4.107758      6.296616 
1 1 1 -8  12 5  o 69.735  2.2682 1159.46   74.834  971.677   103.084 1368.68   108.810 63.769  3.3900 75.700  3.0143 -11.93166      4.536316 
1 1 1 -8  12 6  o 56.791  2.2284 769.726   60.347  769.726   60.347  0.0000    0.0000  56.791  2.2284 ?       ?      ?              ?        
1 1 1 -8  12 7  f 142.082 1.9415 4820.62   131.532 4748.79   185.205 4893.72   186.834 141.013 2.7543 143.150 2.7370 -2.137115      3.882992 
1 1 1 -8  12 8  f 36.888  1.6709 324.986   29.374  312.298   41.540  337.674   41.542  36.167  2.4086 37.610  2.3164 -1.442604      3.341727 
1 1 1 -8  12 9  o 19.086  2.4390 91.153    21.213  117.298   29.667  63.799    30.345  22.158  2.8077 16.013  3.9889 6.145281       4.877957 
1 1 1 -8  12 10 o 59.037  2.2372 834.300   62.888  881.181   88.608  786.715   89.271  60.715  3.0605 57.358  3.2639 3.356834       4.474314 
1 1 1 -8  12 11 o 105.198 1.7126 2643.30   85.911  2668.13   121.753 2618.69   121.240 105.691 2.4158 104.706 2.4283 0.9848709      3.425275 
1 1 1 -8  12 12 o 134.122 1.8913 4299.90   120.955 4332.37   171.206 4267.54   170.907 134.629 2.6669 133.616 2.6824 1.012924       3.782501 
1 1 1 -8  12 13 f 41.240  1.6382 406.258   32.205  392.518   45.077  420.585   46.028  40.528  2.3325 41.953  2.3008 -1.425251      3.276304 
1 1 1 -8  12 14 o 61.310  1.5697 898.529   45.889  908.500   64.974  888.606   64.821  61.650  2.2102 60.970  2.2296 0.6800957      3.139403 
1 1 1 -8  12 15 o 96.325  2.0653 2233.67   89.622  2252.92   110.270 2196.21   153.828 97.028  2.3833 95.622  3.3736 1.405380       4.130538 
1 1 1 -8  12 16 o 41.532  1.6898 413.121   33.463  409.279   46.979  417.079   47.678  41.337  2.3833 41.728  2.3961 -0.3910179     3.379611 
1 1 1 -8  12 17 o 59.466  1.9661 854.509   52.350  864.082   64.076  835.292   90.786  60.050  2.2377 58.882  3.2333 1.168388       3.932150 
1 1 1 -8  12 18 o 59.509  1.9475 840.667   51.990  819.211   63.183  885.654   91.489  58.436  2.2674 60.582  3.1669 -2.146450      3.894970 
1 1 1 -8  12 19 o 34.808  2.2722 300.930   34.232  312.744   41.106  274.197   61.835  36.068  2.3901 33.549  3.8652 2.518906       4.544491 
1 1 1 -8  12 20 o 59.761  2.0105 873.548   53.195  889.799   64.614  839.365   93.712  60.806  2.2284 58.716  3.3470 2.089695       4.020982 
1 1 1 -8  12 21 o 18.747  2.5257 88.837    21.962  96.713    30.005  79.747    32.234  19.882  3.1648 17.612  3.9371 2.269766       5.051439 
1 1 1 -8  12 22 o 42.657  1.7347 444.091   35.248  460.356   49.397  427.218   50.312  43.481  2.3824 41.834  2.5221 1.646805       3.469448 
1 1 1 -8  12 23 o 13.531  3.3531 41.494    28.694  72.943    41.444  12.540    39.766  16.220  4.9253 10.843  4.5514 5.377255       6.706261 
1 1 1 -8  12 24 o 37.842  1.8597 361.350   33.550  371.414   47.589  351.406   47.306  38.390  2.5996 37.294  2.6601 1.095638       3.719423 
1 1 1 -8  12 25 o 38.296  2.2392 389.735   39.222  414.056   65.827  376.349   48.838  38.606  3.5758 37.986  2.6962 0.6197433      4.478312 
1 1 1 -8  13 1  o 60.803  2.2903 892.632   65.570  737.918   93.445  1042.70   92.031  55.546  3.5280 66.060  2.9215 -10.51421      4.580602 
1 1 1 -8  13 2  o 106.911 2.4222 2733.10   123.360 2574.09   173.297 2896.43   175.641 103.752 3.5028 110.071 3.3464 -6.318848      4.844357 
1 1 1 -8  13 3  o 86.218  2.3012 1765.55   93.922  2091.70   138.441 1487.43   127.843 93.559  3.1031 78.878  3.3989 14.68086       4.602382 
1 1 1 -8  13 4  o 23.780  2.9787 138.533   32.806  157.514   46.186  119.207   46.605  25.661  3.7745 21.899  4.6090 3.762005       5.957317 
1 1 1 -8  13 5  o 74.939  2.3055 1337.60   81.108  1039.37   110.661 1683.78   119.226 65.929  3.5199 83.949  2.9784 -18.01966      4.610924 
1 1 1 -8  13 6  f 107.839 1.7222 2776.70   88.561  2785.25   125.131 2768.11   125.359 108.006 2.4296 107.672 2.4416 0.3335876      3.444464 
1 1 1 -8  13 7  o 76.701  1.5855 1404.46   57.988  1399.80   82.032  1409.12   81.982  76.574  2.2466 76.829  2.2377 -0.2549057     3.170905 
1 1 1 -8  13 8  o 145.766 1.9626 5074.34   136.387 4936.59   190.878 5218.03   194.947 143.744 2.7847 147.787 2.7663 -4.042831      3.925191 
1 1 1 -8  13 9  o 84.171  1.6060 1691.74   64.449  1734.85   91.363  1649.04   90.928  85.240  2.2478 83.102  2.2946 2.137527       3.212077 
1 1 1 -8  13 10 o 126.624 2.6029 3838.59   157.153 3792.23   220.634 3886.34   223.897 125.849 3.6766 127.400 3.6855 -1.550728      5.205781 
1 1 1 -8  13 11 o 48.383  2.2758 559.156   52.506  559.156   52.506  0.0000    0.0000  48.383  2.2758 ?       ?      ?              ?        
1 1 1 -8  13 12 o 92.359  1.6523 2038.47   72.765  2011.50   102.733 2065.62   103.079 91.745  2.3482 92.974  2.3250 -1.228210      3.304549 
1 1 1 -8  13 13 o 53.216  1.5757 676.890   39.985  678.435   56.409  675.329   56.686  53.277  2.2204 53.154  2.2364 0.1230507      3.151453 
1 1 1 -8  13 14 o 84.011  1.6177 1688.18   64.804  1673.01   91.494  1703.44   91.801  83.632  2.2942 84.391  2.2812 -0.7586212     3.235364 
1 1 1 -8  13 15 o 92.922  1.6644 2067.23   73.748  2044.07   103.988 2090.67   104.607 92.398  2.3602 93.447  2.3475 -1.049438      3.328856 
1 1 1 -8  13 16 o 32.820  1.7501 258.275   27.389  259.151   38.824  257.408   38.644  32.875  2.4765 32.765  2.4734 0.1104889      3.500157 
1 1 1 -8  13 17 o 45.059  1.6255 487.253   34.892  495.384   48.542  478.561   50.189  45.455  2.2395 44.663  2.3566 0.7918663      3.250992 
1 1 1 -8  13 18 o 29.553  1.8483 209.468   26.005  195.273   35.706  225.503   37.949  28.488  2.6284 30.617  2.5993 -2.128817      3.696587 
1 1 1 -8  13 19 o 24.783  2.0167 148.437   23.817  149.663   33.158  147.130   34.231  24.895  2.7932 24.670  2.9098 0.2249413      4.033495 
1 1 1 -8  13 20 o 24.401  2.0371 144.591   23.693  142.511   33.870  146.583   33.155  24.222  2.9324 24.581  2.8286 -0.3593502     4.074288 
1 1 1 -8  13 21 o 56.293  1.6328 766.880   43.801  738.305   60.660  798.010   63.312  55.200  2.3045 57.385  2.3137 -2.184898      3.265564 
1 1 1 -8  13 22 o 44.102  1.7103 475.688   35.932  447.979   50.434  504.251   51.206  42.773  2.4727 45.432  2.3636 -2.658501      3.420669 
1 1 1 -8  13 23 o 33.302  2.6337 287.440   41.731  314.585   60.869  263.364   57.325  34.824  3.6655 31.780  3.7828 3.044382       5.267373 
1 1 1 -8  13 24 o 29.882  2.0437 230.654   29.069  232.528   40.082  228.575   42.222  30.085  2.7939 29.679  2.9835 0.4062309      4.087434 
1 1 1 -8  13 25 f 32.832  2.4125 299.107   36.111  311.290   60.476  292.357   45.018  32.616  3.8884 33.049  2.8566 -0.4325409     4.824904 
1 1 1 -8  14 1  o 59.206  2.2477 835.285   63.319  916.339   92.378  763.460   86.960  61.908  3.1292 56.503  3.2275 5.404770       4.495424 
1 1 1 -8  14 2  o 90.782  2.2994 1969.09   99.499  2043.11   142.904 1899.44   138.620 92.437  3.2420 89.126  3.2617 3.310760       4.598822 
1 1 1 -8  14 3  o 135.975 2.6866 4419.05   173.930 4083.60   241.466 4780.77   250.743 130.609 3.8770 141.342 3.7203 -10.73241      5.373271 
1 1 1 -8  14 4  o 173.678 3.0829 7218.44   255.112 6834.47   354.053 7633.05   367.912 168.874 4.3967 178.483 4.3228 -9.608841      6.165824 
1 1 1 -8  14 5  o 141.121 2.7344 4762.01   183.876 4523.01   255.686 5018.01   264.625 137.453 3.9010 144.789 3.8328 -7.336380      5.468792 
1 1 1 -8  14 6  o 86.746  1.6204 1796.66   67.028  1788.44   94.493  1804.99   95.094  86.546  2.2897 86.946  2.2936 -0.3991165     3.240868 
1 1 1 -8  14 7  o 36.929  2.3590 325.668   41.541  325.668   41.541  0.0000    0.0000  36.929  2.3590 ?       ?      ?              ?        
1 1 1 -8  14 8  o 52.812  1.5735 666.046   39.611  642.699   55.824  689.721   56.214  51.879  2.2565 53.746  2.1934 -1.866650      3.146911 
1 1 1 -8  14 9  o 97.562  1.6658 2273.44   77.494  2248.59   109.112 2298.74   110.079 97.024  2.3584 98.100  2.3532 -1.076324      3.331561 
1 1 1 -8  14 10 o 90.366  2.3319 1954.10   100.464 1920.78   140.284 1989.18   143.942 89.577  3.2842 91.155  3.3115 -1.578018      4.663898 
1 1 1 -8  14 11 o 25.360  1.9353 153.869   23.394  155.511   32.728  152.154   33.451  25.500  2.6916 25.220  2.7814 0.2794018      3.870522 
1 1 1 -8  14 12 o 49.860  1.5776 593.634   37.464  553.889   52.172  635.948   53.832  48.137  2.2729 51.584  2.1885 -3.447487      3.155240 
1 1 1 -8  14 13 o 86.961  1.6316 1808.77   67.656  1809.13   95.405  1808.41   95.958  86.971  2.3005 86.952  2.3143 0.1892853E-01  3.263155 
1 1 1 -8  14 14 o 56.819  1.5662 772.448   42.429  755.312   59.798  789.823   60.212  56.183  2.2320 57.456  2.1977 -1.272369      3.132374 
1 1 1 -8  14 15 o 94.906  1.6755 2157.98   75.822  2131.31   106.814 2185.07   107.648 94.314  2.3750 95.498  2.3639 -1.184135      3.350952 
1 1 1 -8  14 16 o 47.752  1.6114 546.924   36.653  516.490   51.706  577.664   51.966  46.410  2.3364 49.095  2.2197 -2.685238      3.222733 
1 1 1 -8  14 17 o 36.052  1.7115 312.144   29.413  323.690   41.803  300.826   41.392  36.716  2.3877 35.389  2.4528 1.327362       3.423048 
1 1 1 -8  14 18 o 101.224 1.7232 2464.54   83.174  2458.62   117.369 2470.51   117.883 101.102 2.4345 101.345 2.4393 -0.2425690     3.446320 
1 1 1 -8  14 19 o 54.805  1.5940 722.836   41.650  710.181   58.301  736.028   59.523  54.316  2.2510 55.294  2.2575 -0.9780388     3.187975 
1 1 1 -8  14 20 o 53.625  1.9765 703.133   47.864  687.610   81.501  711.305   59.136  52.995  3.2251 54.255  2.2858 -1.259949      3.952988 
1 1 1 -8  14 21 o 29.025  2.0006 206.239   27.188  157.954   37.186  261.692   39.851  25.306  3.0816 32.745  2.5522 -7.438648      4.001249 
1 1 1 -8  14 22 o 15.032  2.8054 60.023    20.549  49.625    28.384  71.475    29.789  13.682  4.0586 16.382  3.8742 -2.700476      5.610834 
1 1 1 -8  14 23 o 12.629  3.3792 36.552    28.619  57.864    42.124  18.281    39.003  14.339  5.0070 10.918  4.5393 3.420985       6.758367 
1 1 1 -8  14 24 o 32.291  1.9252 268.798   29.560  248.289   40.057  293.318   43.800  30.955  2.7138 33.627  2.7315 -2.672482      3.850401 
1 1 1 -8  14 25 o 11.941  3.4860 46.400    31.511  42.365    39.871  53.114    51.429  11.553  4.6716 12.328  5.1755 -0.7747087     6.972064 
1 1 1 -8  15 1  o 68.075  2.2468 1109.54   72.868  1079.72   104.346 1137.92   101.804 67.176  3.2575 68.974  3.0952 -1.798531      4.493522 
1 1 1 -8  15 2  o 97.524  2.3514 2274.88   109.333 2324.27   156.265 2227.50   153.027 98.561  3.3249 96.487  3.3260 2.073700       4.702855 
1 1 1 -8  15 3  o 92.611  2.3093 2048.48   101.897 2163.16   147.276 1943.18   141.130 95.095  3.2478 90.127  3.2838 4.968063       4.618647 
1 1 1 -8  15 4  o 111.846 2.4602 2993.54   131.137 2860.73   184.302 3129.73   186.633 109.327 3.5353 114.366 3.4222 -5.038445      4.920342 
1 1 1 -8  15 5  o 100.718 3.3558 2427.07   161.169 0.0000    0.0000  2427.07   161.169 ?       ?      100.718 3.3558 ?              ?        
1 1 1 -8  15 6  o 98.317  1.6764 2308.21   78.574  2238.60   110.228 2380.11   112.035 96.809  2.3878 99.825  2.3536 -3.015388      3.352742 
1 1 1 -8  15 7  o 60.005  1.5674 859.427   44.816  814.358   62.657  906.634   64.127  58.393  2.2502 61.616  2.1826 -3.222637      3.134821 
1 1 1 -8  15 8  o 130.427 1.8627 4065.38   115.834 3985.73   162.775 4147.10   164.873 129.131 2.6435 131.722 2.6249 -2.590454      3.725307 
1 1 1 -8  15 9  o 32.970  1.7436 259.991   27.317  232.502   38.249  288.610   39.028  31.187  2.5720 34.754  2.3550 -3.567209      3.487272 
1 1 1 -8  15 10 o 84.959  2.2941 1730.31   92.874  1783.05   130.333 1675.90   132.377 86.285  3.1677 83.634  3.3193 2.650925       4.588251 
1 1 1 -8  15 11 o 77.648  2.2622 1441.31   83.763  1441.31   83.763  0.0000    0.0000  77.648  2.2622 ?       ?      ?              ?        
1 1 1 -8  15 12 o 26.366  1.8933 166.373   23.765  153.629   33.183  179.792   34.050  25.326  2.7476 27.405  2.6057 -2.078047      3.786686 
1 1 1 -8  15 13 o 74.508  2.2475 1328.38   79.853  1328.38   79.853  0.0000    0.0000  74.508  2.2475 ?       ?      ?              ?        
1 1 1 -8  15 14 o 63.061  1.9670 970.987   55.477  905.156   95.199  1004.84   68.267  61.338  3.2548 64.784  2.2098 -3.446083      3.934072 
1 1 1 -8  15 15 o 54.498  1.5791 711.505   41.029  693.351   57.520  730.308   58.542  53.789  2.2426 55.207  2.2238 -1.417274      3.158203 
1 1 1 -8  15 16 o 81.174  1.6257 1580.85   62.927  1562.63   88.732  1599.29   89.255  80.702  2.3058 81.646  2.2925 -0.9442673     3.251484 
1 1 1 -8  15 17 o 84.272  1.6447 1705.24   66.061  1632.29   92.453  1781.33   94.426  82.425  2.3522 86.120  2.2993 -3.695572      3.289387 
1 1 1 -8  15 18 o 16.979  3.2144 68.277    27.204  107.409   42.871  41.900    35.197  20.495  4.5092 13.463  4.5821 7.031546       6.428715 
1 1 1 -8  15 19 o 36.031  1.7132 313.825   29.355  284.937   41.171  343.696   41.866  34.325  2.5153 37.737  2.3265 -3.411961      3.426321 
1 1 1 -8  15 20 o 44.918  2.4322 500.235   51.909  525.555   71.763  472.449   75.176  46.196  3.2577 43.640  3.6125 2.555500       4.864474 
1 1 1 -8  15 21 o 95.017  1.7322 2208.51   78.473  2170.40   109.817 2248.28   112.176 94.184  2.4452 95.850  2.4543 -1.665604      3.464460 
1 1 1 -8  15 22 o 40.762  1.7168 411.443   33.312  419.742   46.090  402.366   48.200  41.243  2.3436 40.281  2.5094 0.9622612      3.433569 
1 1 1 -8  15 23 f 21.496  3.3798 137.072   33.681  138.074   49.457  136.205   45.997  21.421  4.9424 21.572  4.6113 -0.1509705     6.759548 
1 1 1 -8  15 24 o 44.791  1.7801 521.870   37.929  538.519   52.519  503.720   54.834  45.692  2.4104 43.891  2.6200 1.801140       3.560105 
1 1 1 -8  16 1  o 111.790 2.4873 2994.85   132.527 2876.48   186.791 3114.84   188.057 109.556 3.5755 114.023 3.4587 -4.467644      4.974646 
1 1 1 -8  16 2  o 117.339 2.5526 3270.55   141.515 2698.99   191.437 3959.18   210.131 106.104 3.7836 128.573 3.4274 -22.46828      5.105173 
1 1 1 -8  16 3  o 85.882  2.2946 1753.68   93.170  2104.38   137.523 1456.16   126.669 93.782  3.0752 77.981  3.4064 15.80122       4.589175 
1 1 1 -8  16 4  o 38.823  2.2826 361.822   42.129  338.016   60.528  384.194   58.674  37.573  3.3783 40.072  3.0706 -2.499043      4.565255 
1 1 1 -8  16 5  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -8  16 6  o 137.122 2.7002 4495.60   176.558 4495.60   176.558 0.0000    0.0000  137.122 2.7002 ?       ?      ?              ?        
1 1 1 -8  16 7  o 115.853 1.7714 3205.86   97.808  3068.57   136.408 3351.13   140.317 113.299 2.5248 118.406 2.4852 -5.106369      3.542705 
1 1 1 -8  16 8  o 58.869  1.5541 828.236   43.604  861.318   61.790  795.421   61.541  60.043  2.1581 57.696  2.2369 2.346920       3.108227 
1 1 1 -8  16 9  o 32.495  1.7393 252.555   26.945  257.001   37.957  248.038   38.256  32.785  2.4280 32.205  2.4911 0.5792084      3.478576 
1 1 1 -8  16 10 o 135.311 2.3373 4371.88   141.785 4334.25   172.861 4449.25   247.860 134.561 2.6940 136.062 3.8202 -1.501343      4.674572 
1 1 1 -8  16 11 o 35.973  2.0318 301.796   33.388  338.747   57.312  282.813   41.078  37.573  3.1988 34.373  2.5062 3.199520       4.063663 
1 1 1 -8  16 12 o 62.038  1.5701 920.538   46.415  873.602   64.964  969.480   66.338  60.420  2.2548 63.656  2.1854 -3.236340      3.140129 
1 1 1 -8  16 13 o 57.764  1.5802 799.007   43.518  816.411   61.575  781.639   61.512  58.395  2.2113 57.133  2.2578 1.262127       3.160332 
1 1 1 -8  16 14 o 15.218  3.3070 53.861    27.355  79.291    39.939  31.392    37.542  17.726  4.6626 12.711  4.6909 5.014777       6.613963 
1 1 1 -8  16 15 o 78.824  1.6159 1490.39   60.734  1480.93   86.083  1499.76   85.699  78.572  2.2976 79.075  2.2727 -0.5031967     3.231755 
1 1 1 -8  16 16 o 85.997  1.6524 1775.87   67.743  1717.53   95.206  1835.70   96.410  84.560  2.3611 87.434  2.3124 -2.873840      3.304849 
1 1 1 -8  16 17 o 17.884  2.5015 80.454    20.572  84.812    28.983  76.028    29.204  18.406  3.4283 17.362  3.6437 1.044199       5.003004 
1 1 1 -8  16 18 o 59.485  2.2551 862.365   63.830  798.909   90.290  925.765   90.250  57.248  3.3075 61.721  3.0664 -4.472786      4.510228 
1 1 1 -8  16 19 o 24.894  1.9718 150.580   23.381  142.084   32.260  159.980   33.933  24.153  2.8010 25.634  2.7760 -1.480825      3.943600 
1 1 1 -8  16 20 o 36.243  2.5543 326.774   44.015  297.120   59.852  361.697   64.952  34.448  3.6437 38.039  3.5809 -3.590660      5.108695 
1 1 1 -8  16 21 o 41.722  1.6927 427.487   33.653  405.861   46.977  450.286   48.233  40.622  2.4251 42.821  2.3621 -2.199097      3.385401 
1 1 1 -8  16 22 o 61.686  1.6487 945.730   48.497  949.122   68.557  942.332   68.613  61.802  2.3263 61.569  2.3370 0.2330093      3.297470 
1 1 1 -8  16 23 o 24.880  2.6137 171.650   28.825  171.994   36.122  171.046   47.827  25.598  2.9593 24.162  4.3092 1.436136       5.227487 
1 1 1 -8  16 24 o 9.6732  2.8467 20.133    22.699  -3.8641   38.947  32.476    27.934  8.7609  4.0347 10.586  4.0168 -1.824781      5.693326 
1 1 1 -8  17 1  o 62.157  1.8852 876.887   53.366  776.520   64.952  1085.41   93.620  56.987  2.3902 67.327  2.9161 -10.34029      3.770472 
1 1 1 -8  17 2  o 105.488 2.4183 2666.63   121.609 2757.59   174.051 2579.87   169.983 107.248 3.4034 103.729 3.4366 3.519119       4.836612 
1 1 1 -8  17 3  o 65.876  2.2637 1044.12   69.182  748.719   94.999  1377.69   100.949 55.874  3.5656 75.878  2.7900 -20.00464      4.527418 
1 1 1 -8  17 4  o 54.084  2.1596 701.189   55.624  665.024   79.043  736.668   78.291  52.694  3.1458 55.474  2.9596 -2.780228      4.319173 
1 1 1 -8  17 5  o 84.745  2.2615 1716.36   91.387  1716.36   91.387  0.0000    0.0000  84.745  2.2615 ?       ?      ?              ?        
1 1 1 -8  17 6  o 96.326  1.6792 2213.18   76.944  2006.61   106.299 2440.54   111.520 91.609  2.4334 101.043 2.3145 -9.434540      3.358330 
1 1 1 -8  17 7  f 72.700  2.2203 1263.30   76.971  1263.30   76.971  0.0000    0.0000  72.700  2.2203 ?       ?      ?              ?        
1 1 1 -8  17 8  o 92.513  1.6459 2046.51   72.603  2009.43   102.249 2084.21   103.108 91.666  2.3392 93.359  2.3161 -1.692894      3.291821 
1 1 1 -8  17 9  o 100.592 1.6868 2420.58   80.908  2390.39   113.794 2451.44   115.058 99.957  2.3874 101.226 2.3836 -1.269081      3.373631 
1 1 1 -8  17 10 o 43.125  1.6224 444.898   33.359  453.975   47.557  436.106   46.807  43.559  2.2896 42.692  2.2992 0.8665047      3.244771 
1 1 1 -8  17 11 o 60.665  2.2089 884.603   63.850  904.287   89.215  863.933   91.420  61.368  3.0487 59.962  3.1973 1.406002       4.417878 
1 1 1 -8  17 12 o 35.429  1.6946 300.803   28.614  288.156   40.288  313.676   40.646  34.674  2.4366 36.183  2.3557 -1.508987      3.389180 
1 1 1 -8  17 13 o 67.399  1.5753 1088.46   50.629  1081.04   71.461  1095.95   71.740  67.168  2.2311 67.630  2.2245 -0.4625778     3.150628 
1 1 1 -8  17 14 o 33.490  2.4878 271.209   39.729  273.865   56.361  268.585   56.010  33.653  3.5121 33.326  3.5246 0.3276443      4.975685 
1 1 1 -8  17 15 o 53.145  1.5905 677.945   40.299  673.668   57.422  682.096   56.572  52.976  2.2731 53.314  2.2252 -0.3378105     3.180959 
1 1 1 -8  17 16 o 34.306  1.7592 283.447   28.746  267.321   40.571  299.703   40.735  33.317  2.5537 35.295  2.4204 -1.978168      3.518474 
1 1 1 -8  17 17 o 46.101  1.6123 511.786   35.440  520.527   50.202  503.102   50.037  46.496  2.2642 45.705  2.2958 0.7911682      3.224524 
1 1 1 -8  17 18 o 51.101  2.2504 639.442   54.740  608.110   78.318  669.367   76.541  49.829  3.2961 52.372  3.0649 -2.543587      4.500844 
1 1 1 -8  17 19 o 22.022  2.1251 119.184   22.307  115.285   31.540  123.086   31.553  21.651  3.0550 22.393  2.9549 -0.7426586     4.250252 
1 1 1 -8  17 20 o 19.420  3.0430 94.027    25.519  83.485    30.236  120.128   47.577  17.875  3.6701 20.964  4.8548 -3.088728      6.085975 
1 1 1 -8  17 21 o 29.229  2.4031 226.340   30.920  197.599   52.957  241.206   38.086  27.325  4.0643 31.132  2.5655 -3.806805      4.806261 
1 1 1 -8  17 22 o 11.568  2.6615 33.887    18.119  14.539    25.083  55.002    26.203  9.1610  3.7049 13.974  3.8220 -4.813437      5.322980 
1 1 1 -8  17 23 o 26.117  2.3466 180.021   28.530  152.026   35.898  228.016   47.004  23.613  3.1882 28.620  3.4442 -5.006920      4.693252 
1 1 1 -8  18 1  o 71.739  1.9455 1234.97   62.921  1239.30   77.367  1226.52   108.137 71.981  2.2540 71.497  3.1718 0.4838562      3.891099 
1 1 1 -8  18 2  o 79.960  2.2550 1534.17   85.914  1460.68   121.179 1608.46   121.826 78.023  3.2570 81.897  3.1195 -3.873215      4.509966 
1 1 1 -8  18 3  o 28.066  2.6167 195.334   32.982  139.401   46.478  252.070   46.811  23.703  4.2691 32.429  3.0272 -8.725628      5.233463 
1 1 1 -8  18 4  o 12.795  2.6711 37.040    20.733  67.427    27.295  -4.4027   31.877  16.441  3.5828 9.1486  3.9628 7.292937       5.342260 
1 1 1 -8  18 5  o 33.341  1.6858 266.086   26.740  289.513   38.086  243.312   37.551  34.793  2.2956 31.889  2.4695 2.904448       3.371649 
1 1 1 -8  18 6  o 79.548  1.6010 1513.16   60.661  1416.73   85.004  1613.23   86.592  76.960  2.3163 82.136  2.2109 -5.175705      3.202059 
1 1 1 -8  18 7  o 71.332  1.5795 1216.24   53.688  1153.36   74.987  1282.38   76.901  69.439  2.2647 73.226  2.2023 -3.787292      3.158957 
1 1 1 -8  18 8  o 27.819  1.8936 185.692   25.080  192.146   34.914  178.811   36.049  28.324  2.5850 27.314  2.7677 1.009600       3.787170 
1 1 1 -8  18 9  o 35.853  1.6833 307.132   28.694  275.426   39.677  341.895   41.546  33.912  2.4536 37.793  2.3053 -3.880947      3.366674 
1 1 1 -8  18 10 f 32.829  1.7201 258.150   26.921  261.361   38.544  255.092   37.617  33.027  2.4474 32.631  2.4176 0.3964996      3.440128 
1 1 1 -8  18 11 o 93.063  2.3658 2085.43   104.966 2035.25   146.718 2138.04   150.233 91.916  3.3474 94.210  3.3442 -2.293419      4.731663 
1 1 1 -8  18 12 o 95.148  1.6796 2171.08   76.203  2193.56   108.073 2148.86   107.464 95.639  2.3697 94.657  2.3808 0.9818497      3.359173 
1 1 1 -8  18 13 o 45.991  1.6046 507.438   35.169  485.646   49.583  529.502   49.892  44.992  2.3111 46.990  2.2266 -1.998032      3.209230 
1 1 1 -8  18 14 o 94.420  2.3922 2157.41   107.702 2183.34   153.017 2131.95   151.619 94.984  3.3784 93.855  3.3878 1.128548       4.784387 
1 1 1 -8  18 15 o 29.496  1.8337 209.577   25.789  213.195   36.481  205.963   36.460  29.753  2.5713 29.239  2.6150 0.5139828      3.667442 
1 1 1 -8  18 16 o 55.264  1.5905 734.982   41.904  756.938   59.534  713.421   58.993  56.087  2.2259 54.441  2.2725 1.646595       3.181027 
1 1 1 -8  18 17 o 27.240  2.2275 173.562   28.067  212.500   47.185  152.240   34.916  29.463  3.3585 25.016  2.9270 4.446600       4.454971 
1 1 1 -8  18 18 o 56.005  2.2839 772.565   60.957  745.609   86.445  799.227   85.970  54.996  3.2963 57.014  3.1622 -2.017742      4.567775 
1 1 1 -8  18 19 o 8.7633  2.5430 8.0279    17.074  11.688    23.690  4.0716    24.630  9.0515  3.6216 8.4751  3.5710 0.5764093      5.086094 
1 1 1 -8  18 20 o 16.440  2.6369 71.797    20.208  64.217    27.838  80.242    29.382  15.481  3.7993 17.398  3.6577 -1.917129      5.273851 
1 1 1 -8  18 21 o 11.278  2.7394 32.619    18.085  24.224    25.649  40.919    25.504  10.288  3.8612 12.268  3.8870 -1.980618      5.478845 
1 1 1 -8  18 22 o 29.776  1.9492 231.165   27.619  241.861   38.595  219.938   39.542  30.581  2.6466 28.971  2.8623 1.610125       3.898337 
1 1 1 -8  18 23 o 10.842  2.8545 35.155    19.940  41.325    27.754  28.574    28.665  11.497  4.0605 10.186  4.0132 1.310869       5.709029 
1 1 1 -8  19 1  o 49.381  1.8988 555.685   42.712  494.190   52.021  682.887   74.818  45.424  2.4017 53.337  2.9417 -7.912426      3.797579 
1 1 1 -8  19 2  o 26.707  2.8308 177.924   33.831  122.145   47.311  236.295   48.397  22.055  4.6452 31.358  3.2366 -9.303049      5.661584 
1 1 1 -8  19 3  o 44.335  2.1914 473.235   46.136  424.203   65.286  522.150   65.207  42.018  3.2584 46.651  2.9312 -4.633400      4.382849 
1 1 1 -8  19 4  o 11.818  2.9076 30.309    19.974  32.719    26.109  26.907    31.017  11.934  3.9451 11.703  4.2723 0.2308969      5.815144 
1 1 1 -8  19 5  o 41.837  1.6112 423.598   31.686  345.237   45.150  499.654   44.480  37.966  2.4939 45.709  2.0407 -7.742458      3.222429 
1 1 1 -8  19 6  o 35.978  1.6795 310.428   28.752  332.233   40.554  288.389   40.771  37.256  2.2827 34.699  2.4640 2.556446       3.358936 
1 1 1 -8  19 7  o 58.266  1.5586 812.724   43.291  822.018   60.725  803.119   61.734  58.608  2.1728 57.924  2.2351 0.6839142      3.117167 
1 1 1 -8  19 8  o 86.143  1.6349 1777.24   67.157  1773.98   94.556  1780.55   95.398  86.065  2.3040 86.221  2.3203 -0.1563187     3.269875 
1 1 1 -8  19 9  o 86.065  1.6248 1774.61   66.679  1794.94   94.363  1754.34   94.235  86.559  2.2862 85.571  2.3094 0.9885330      3.249608 
1 1 1 -8  19 10 o 36.624  1.6588 321.714   28.878  289.394   40.421  355.411   41.273  34.736  2.4403 38.512  2.2474 -3.775978      3.317512 
1 1 1 -8  19 11 o 34.288  2.5888 289.365   40.669  389.231   58.455  195.675   56.619  40.200  3.0494 28.376  4.1843 11.82322       5.177596 
1 1 1 -8  19 12 o 29.650  2.1866 197.651   29.675  267.078   51.627  163.396   36.264  33.256  3.2555 26.044  2.9200 7.211966       4.373150 
1 1 1 -8  19 13 o 46.172  1.9863 515.500   41.032  508.348   71.405  519.025   50.136  45.847  3.2662 46.497  2.2612 -0.6507797     3.972505 
1 1 1 -8  19 14 f 19.257  3.0192 93.342    25.621  94.825    30.663  89.910    46.636  19.782  3.2507 18.732  5.0888 1.049389       6.038471 
1 1 1 -8  19 15 o 52.805  1.5811 670.894   39.807  656.411   56.017  685.670   56.579  52.226  2.2493 53.383  2.2226 -1.157162      3.162224 
1 1 1 -8  19 16 o 69.101  1.6005 1151.97   52.734  1167.14   74.676  1136.88   74.479  69.559  2.2514 68.643  2.2754 0.9160309      3.200950 
1 1 1 -8  19 17 o 58.268  1.6095 821.930   44.719  811.329   62.928  832.745   63.560  57.887  2.2797 58.649  2.2727 -0.7617645     3.219074 
1 1 1 -8  19 18 f 59.012  1.9677 856.713   52.367  858.936   64.491  852.412   89.722  59.415  2.2763 58.610  3.2103 0.8055801      3.935415 
1 1 1 -8  19 19 f 30.599  1.8224 231.219   26.587  226.169   37.482  236.333   37.719  30.254  2.5981 30.944  2.5562 -0.6897259     3.644811 
1 1 1 -8  19 20 o 51.589  1.6447 659.922   40.443  633.726   56.509  687.428   57.906  50.523  2.3456 52.655  2.3062 -2.131882      3.289422 
1 1 1 -8  19 21 o 17.917  2.5124 88.513    21.002  74.139    29.781  102.733   29.622  16.093  3.9177 19.742  3.1466 -3.649620      5.024860 
1 1 1 -8  19 22 o 6.8758  2.2208 -11.6881  16.992  4.4411    23.154  -30.5139  25.014  7.7619  3.3697 5.9896  2.8936 1.772336       4.441583 
1 1 1 -8  20 1  o 70.217  1.9084 1152.61   60.396  1092.84   73.334  1278.61   106.476 67.533  2.2772 72.901  3.0629 -5.367645      3.816716 
1 1 1 -8  20 2  o 15.419  3.3305 57.685    26.800  50.553    36.895  65.653    38.994  14.576  4.6811 16.261  4.7387 -1.685372      6.660979 
1 1 1 -8  20 3  o 58.700  2.1926 831.012   60.987  719.008   85.678  946.054   86.833  54.648  3.2879 62.752  2.9018 -8.104618      4.385289 
1 1 1 -8  20 4  o 43.193  1.6051 447.010   33.027  444.063   47.696  449.725   45.778  43.052  2.3233 43.335  2.2153 -0.2831612     3.210188 
1 1 1 -8  20 5  o 62.167  1.5521 925.557   45.999  922.518   65.733  928.474   64.394  62.064  2.2211 62.270  2.1686 -0.2065392     3.104194 
1 1 1 -8  20 6  o 19.134  2.8609 100.858   23.829  63.349    43.001  117.480   28.626  16.147  5.0375 22.122  2.7137 -5.975147      5.721883 
1 1 1 -8  20 7  o 75.827  1.9783 1410.30   67.232  1292.98   114.331 1472.31   83.122  73.261  3.2727 78.394  2.2236 -5.133438      3.956662 
1 1 1 -8  20 8  o 50.341  1.5773 606.881   37.848  590.652   52.685  624.188   54.408  49.646  2.2254 51.035  2.2357 -1.388763      3.154506 
1 1 1 -8  20 9  o 54.505  1.5729 712.160   40.877  713.483   57.553  710.813   58.069  54.558  2.2122 54.452  2.2364 0.1053810      3.145715 
1 1 1 -8  20 10 o 48.070  1.5846 553.964   36.314  542.376   50.705  566.165   52.032  47.555  2.2360 48.586  2.2458 -1.030437      3.169159 
1 1 1 -8  20 11 o 55.327  1.9497 724.437   48.618  699.884   59.256  775.010   85.044  53.998  2.3013 56.656  3.1479 -2.658756      3.899365 
1 1 1 -8  20 12 o 87.081  1.6572 1821.86   68.811  1836.66   98.025  1807.48   96.616  87.427  2.3513 86.735  2.3360 0.6927261      3.314447 
1 1 1 -8  20 13 o 68.093  1.5982 1114.93   51.879  1091.18   73.697  1138.26   73.043  67.366  2.2942 68.821  2.2257 -1.454720      3.196440 
1 1 1 -8  20 14 f 52.182  1.5960 655.487   39.707  670.044   56.359  641.141   55.952  52.761  2.2401 51.603  2.2738 1.157867       3.191919 
1 1 1 -8  20 15 o 15.527  2.6966 62.041    19.974  50.820    28.653  72.648    27.859  14.146  4.0445 16.907  3.5676 -2.760843      5.393162 
1 1 1 -8  20 16 o 25.667  1.9464 160.994   23.618  135.475   33.013  187.747   33.802  23.539  2.9412 27.796  2.5502 -4.257420      3.892825 
1 1 1 -8  20 17 o 18.865  2.3972 90.172    21.014  100.037   29.690  80.269    29.747  20.118  3.0948 17.611  3.6617 2.507120       4.794339 
1 1 1 -8  20 18 o 34.990  1.7645 300.386   29.395  287.337   40.227  315.338   43.060  34.189  2.4675 35.791  2.5230 -1.602650      3.529012 
1 1 1 -8  20 19 o 28.339  1.9635 202.142   26.306  170.999   36.779  234.757   37.639  25.997  2.9668 30.681  2.5727 -4.683567      3.926921 
1 1 1 -8  20 20 o 32.093  1.8843 264.329   28.540  299.841   39.912  227.172   40.826  34.492  2.4267 29.694  2.8833 4.797539       3.768538 
1 1 1 -8  20 21 o 9.6366  2.6637 21.063    17.919  13.524    24.688  29.455    26.048  8.7907  3.6296 10.483  3.8996 -1.691926      5.327358 
1 1 1 -8  21 1  o 56.035  2.4661 778.825   62.487  1080.22   89.596  493.379   87.192  67.006  2.8041 45.063  4.0577 21.94343       4.932292 
1 1 1 -8  21 2  o 13.803  3.3463 42.649    26.498  38.946    35.968  47.045    39.187  13.294  4.6275 14.312  4.8350 -1.017982      6.692626 
1 1 1 -8  21 3  o 41.034  2.3629 412.589   44.844  295.522   62.797  534.419   64.061  34.935  3.7696 47.134  2.8502 -12.19960      4.725883 
1 1 1 -8  21 4  o 16.513  2.5388 68.953    19.864  49.305    29.035  86.240    27.235  14.101  4.0833 18.925  3.0180 -4.823653      5.077561 
1 1 1 -8  21 5  o 51.702  2.2577 640.911   55.661  640.911   55.661  0.0000    0.0000  51.702  2.2577 ?       ?      ?              ?        
1 1 1 -8  21 6  o 13.703  2.6001 47.946    18.171  27.332    27.289  64.365    24.354  11.358  4.0247 16.047  3.2931 -4.689517      5.200250 
1 1 1 -8  21 7  o 30.361  2.5447 221.439   36.841  221.439   36.841  0.0000    0.0000  30.361  2.5447 ?       ?      ?              ?        
1 1 1 -8  21 8  o 55.798  1.5799 746.255   42.018  718.300   58.576  775.886   60.308  54.721  2.2449 56.875  2.2237 -2.154442      3.159753 
1 1 1 -8  21 9  o 42.087  1.6518 424.466   33.115  399.938   45.775  451.398   47.965  40.812  2.3521 43.362  2.3197 -2.550373      3.303580 
1 1 1 -8  21 10 o 44.063  1.6124 465.674   33.829  431.552   47.026  502.270   48.701  42.386  2.3266 45.741  2.2328 -3.354576      3.224702 
1 1 1 -8  21 11 o 38.696  1.6704 359.698   30.784  385.660   44.235  335.318   42.866  40.055  2.3159 37.338  2.4076 2.717854       3.340704 
1 1 1 -8  21 12 o 63.398  2.2608 976.363   68.249  923.805   97.008  1027.87   96.037  61.671  3.2987 65.125  3.0925 -3.453609      4.521622 
1 1 1 -8  21 13 o 122.826 1.8556 3645.84   108.669 3730.88   155.001 3563.65   152.393 124.239 2.6163 121.413 2.6322 2.826256       3.711296 
1 1 1 -8  21 14 o 39.694  1.6653 380.702   31.518  387.249   44.757  374.262   44.393  40.035  2.3445 39.353  2.3657 0.6817360      3.330617 
1 1 1 -8  21 15 o 43.477  1.6410 458.028   34.018  457.048   48.465  458.979   47.761  43.426  2.3405 43.529  2.3010 -0.1034813     3.282091 
1 1 1 -8  21 16 o 12.905  2.7104 42.428    18.111  51.445    25.839  33.719    25.394  14.064  3.7742 11.745  3.8911 2.318198       5.420788 
1 1 1 -8  21 17 o 25.316  2.2528 158.682   26.203  153.645   32.735  167.663   43.714  24.917  2.7551 25.714  3.5650 -0.7969933     4.505544 
1 1 1 -8  21 18 o 37.619  1.7016 350.523   30.515  354.276   42.776  346.634   43.545  37.845  2.3703 37.393  2.4421 0.4519005      3.403278 
1 1 1 -8  21 19 o 47.167  2.1048 585.216   44.657  529.482   74.309  616.722   55.871  44.718  3.4848 49.616  2.3615 -4.897259      4.209563 
1 1 1 -8  21 20 o 22.265  2.1797 133.054   22.939  146.286   31.807  118.713   33.114  23.616  2.8245 20.913  3.3206 2.702353       4.359364 
1 1 1 -8  21 21 o 15.248  2.6727 72.351    19.913  51.951    28.381  92.129    27.945  12.717  4.1079 17.780  3.4202 -5.063243      5.345353 
1 1 1 -8  22 1  o 19.029  5.5519 91.933    53.496  0.0000    0.0000  91.933    53.496  ?       ?      19.029  5.5519 ?              ?        
1 1 1 -8  22 2  o 33.294  2.5242 275.440   38.966  333.331   53.659  210.853   56.677  37.166  3.0277 29.423  4.0396 7.743578       5.048331 
1 1 1 -8  22 3  o 64.204  2.2104 995.886   67.605  944.516   95.554  1047.37   95.662  62.525  3.2049 65.884  3.0449 -3.358658      4.420727 
1 1 1 -8  22 4  o 29.064  1.8989 206.289   25.877  167.594   37.266  242.321   35.960  26.364  2.9643 31.765  2.3741 -5.401230      3.797810 
1 1 1 -8  22 5  o 72.228  2.3172 1252.50   79.807  1252.50   79.807  0.0000    0.0000  72.228  2.3172 ?       ?      ?              ?        
1 1 1 -8  22 6  o 25.796  1.9060 163.334   22.918  127.485   33.058  196.508   31.801  22.985  3.0161 28.606  2.3313 -5.620579      3.812070 
1 1 1 -8  22 7  f 15.933  2.7682 68.689    22.502  27.537    37.057  92.726    28.321  12.268  4.6334 19.598  3.0306 -7.329741      5.536501 
1 1 1 -8  22 8  o 64.825  1.9330 1008.09   56.352  1026.79   97.872  998.817   68.924  65.159  3.1500 64.491  2.2413 0.6680832      3.865935 
1 1 1 -8  22 9  o 29.462  2.3162 214.111   30.174  200.063   52.860  220.901   36.749  28.637  3.8709 30.287  2.5445 -1.650120      4.632364 
1 1 1 -8  22 10 o 47.171  2.0408 555.958   42.477  487.783   73.356  590.347   52.100  44.785  3.4350 49.556  2.2047 -4.770588      4.081643 
1 1 1 -8  22 11 o 38.306  1.6945 353.342   30.886  386.306   44.418  322.483   42.976  40.046  2.3260 36.566  2.4647 3.480278       3.388957 
1 1 1 -8  22 12 o 26.852  2.7432 177.918   34.622  175.681   53.426  179.537   45.460  26.630  4.2072 27.074  3.5213 -0.4433956     5.486352 
1 1 1 -8  22 13 o 50.732  2.3006 631.445   55.557  591.602   78.766  670.894   78.376  49.090  3.3648 52.375  3.1382 -3.284615      4.601108 
1 1 1 -8  22 14 o 19.392  2.4203 97.238    21.290  70.524    30.853  121.518   29.415  16.477  3.9730 22.306  2.7654 -5.828405      4.840693 
1 1 1 -8  22 15 o 36.379  1.7181 323.203   29.772  307.569   42.222  338.664   41.988  35.481  2.4955 37.278  2.3621 -1.797249      3.436119 
1 1 1 -8  22 16 o 20.819  2.0965 108.090   20.752  98.775    29.293  117.474   29.403  19.878  3.0903 21.759  2.8339 -1.880163      4.192941 
1 1 1 -8  22 17 o 25.378  1.9117 160.818   23.107  172.023   33.206  150.298   32.175  26.256  2.6522 24.500  2.7541 1.756544       3.823450 
1 1 1 -8  22 18 o 36.584  1.7454 336.464   30.427  323.144   43.089  349.712   42.973  35.820  2.5226 37.349  2.4129 -1.528221      3.490819 
1 1 1 -8  22 19 o 15.223  3.5440 69.678    29.967  47.030    38.342  105.227   48.037  12.667  4.7275 17.778  5.2813 -5.110727      7.088091 
1 1 1 -8  22 20 o 24.459  2.0478 161.922   23.850  151.135   33.230  173.383   34.253  23.556  2.9584 25.362  2.8322 -1.806639      4.095508 
1 1 1 -8  23 1  o 46.722  2.4340 520.395   53.624  430.687   70.760  641.416   82.187  42.062  3.5279 51.382  3.3544 -9.319695      4.868021 
1 1 1 -8  23 2  o 41.030  2.4025 404.418   46.207  310.940   62.158  519.881   69.083  35.730  3.6483 46.330  3.1270 -10.60038      4.804998 
1 1 1 -8  23 3  o 58.203  2.2360 820.648   61.929  890.626   88.378  753.140   86.804  60.672  3.0547 55.735  3.2661 4.937218       4.472041 
1 1 1 -8  23 4  o 17.197  2.5017 74.168    20.155  58.342    28.807  89.343    28.208  15.178  3.9441 19.215  3.0786 -4.036687      5.003397 
1 1 1 -8  23 5  o 51.934  1.5949 649.443   39.422  611.727   56.257  685.831   55.258  50.434  2.3392 53.434  2.1687 -2.999775      3.189850 
1 1 1 -8  23 6  o 47.833  1.9008 518.718   40.865  460.000   49.019  652.510   73.994  43.728  2.3509 51.938  2.9877 -8.210098      3.801667 
1 1 1 -8  23 7  o 59.349  1.9207 834.862   51.120  806.149   61.994  895.869   90.366  57.900  2.2454 60.798  3.1170 -2.898033      3.841496 
1 1 1 -8  23 8  o 23.116  2.5206 138.253   24.848  150.082   30.627  115.470   42.504  24.940  2.5753 21.292  4.3338 3.648359       5.041186 
1 1 1 -8  23 9  o 26.364  1.9248 170.245   23.872  194.273   32.981  143.807   34.596  28.380  2.4371 24.347  2.9798 4.032280       3.849552 
1 1 1 -8  23 10 o 33.394  1.7428 269.277   27.740  265.059   38.543  273.810   39.956  33.127  2.4400 33.660  2.4893 -0.5335159     3.485697 
1 1 1 -8  23 11 o 21.491  2.1479 113.133   21.899  101.596   31.258  124.254   30.689  20.381  3.2164 22.601  2.8476 -2.219954      4.295818 
1 1 1 -8  23 12 o 32.857  2.1384 263.668   32.191  262.122   40.276  266.404   53.565  32.842  2.5718 32.872  3.4173 -0.2994919E-01 4.276892 
1 1 1 -8  23 13 o 12.381  3.2280 32.070    25.034  25.219    33.231  41.060    38.068  11.456  4.3730 13.307  4.7494 -1.850705      6.456014 
1 1 1 -8  23 14 o 11.087  2.6837 29.136    17.313  21.790    25.391  35.519    23.668  10.308  3.8471 11.865  3.7428 -1.556850      5.367394 
1 1 1 -8  23 15 o 44.618  1.6290 488.046   34.645  469.994   48.760  506.453   49.235  43.768  2.3363 45.469  2.2708 -1.701355      3.258037 
1 1 1 -8  23 16 o 25.294  2.0217 161.003   24.311  145.525   33.985  177.225   34.791  23.996  2.9701 26.591  2.7437 -2.595442      4.043427 
1 1 1 -8  23 17 o 43.895  1.6724 482.767   34.956  506.673   49.178  458.353   49.698  45.060  2.2887 42.729  2.4391 2.331432       3.344783 
1 1 1 -8  23 18 o 14.830  2.6539 63.446    19.600  40.575    27.444  87.253    28.001  11.926  4.0462 17.733  3.4355 -5.806334      5.307895 
1 1 1 -8  23 19 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -8  24 1  o 10.280  3.0820 -2.6718   28.186  22.865    35.336  -47.3421  46.735  11.587  4.4869 8.9733  4.2265 2.613274       6.164072 
1 1 1 -8  24 2  o 36.081  2.7399 342.759   43.537  445.715   58.403  213.980   65.318  42.871  2.8569 29.292  4.6763 13.57833       5.479885 
1 1 1 -8  24 3  o 27.431  2.7581 191.916   34.149  222.101   46.051  155.038   50.901  30.207  3.1971 24.655  4.4952 5.552137       5.516138 
1 1 1 -8  24 4  o 8.6056  2.4769 4.8806    16.657  -8.4549   23.953  17.368    23.179  7.4823  3.3306 9.7290  3.6669 -2.246737      4.953718 
1 1 1 -8  24 5  o 24.183  1.9958 143.070   22.769  122.492   32.770  162.276   31.659  22.452  3.0609 25.915  2.5619 -3.463343      3.991549 
1 1 1 -8  24 6  o 34.712  1.7227 294.190   28.155  247.741   40.561  337.382   39.114  31.996  2.6584 37.428  2.1916 -5.431055      3.445337 
1 1 1 -8  24 7  o 8.7824  2.4575 10.252    15.471  3.5665    22.469  16.279    21.334  8.1970  3.4298 9.3677  3.5204 -1.170691      4.914979 
1 1 1 -8  24 8  o 35.103  1.6959 301.736   27.884  239.667   39.714  362.087   39.160  31.442  2.6488 38.763  2.1186 -7.320152      3.391813 
1 1 1 -8  24 9  o 42.255  1.6376 431.853   32.983  440.167   46.288  423.277   47.009  42.679  2.2744 41.831  2.3567 0.8474350      3.275227 
1 1 1 -8  24 10 o 38.194  1.6513 353.776   30.019  329.206   42.436  378.386   42.471  36.844  2.4154 39.544  2.2523 -2.699810      3.302587 
1 1 1 -8  24 11 o 13.292  2.5239 44.963    17.656  20.754    25.262  68.078    24.685  10.247  3.8348 16.337  3.2826 -6.089979      5.047863 
1 1 1 -8  24 12 o 27.551  1.8772 185.856   24.531  212.175   35.377  161.479   34.046  29.466  2.5178 25.636  2.7851 3.829800       3.754462 
1 1 1 -8  24 13 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -8  24 14 o 19.273  2.2698 95.065    20.245  81.399    28.202  109.595   29.080  17.613  3.4813 20.932  2.9134 -3.318764      4.539504 
1 1 1 -8  24 15 o 46.842  1.6119 543.043   35.969  572.189   50.999  514.196   50.737  48.136  2.2218 45.549  2.3360 2.587257       3.223869 
1 1 1 -8  24 16 o 31.505  1.8500 251.675   27.676  223.614   38.651  281.203   39.649  29.614  2.7370 33.397  2.4897 -3.782766      3.699967 
1 1 1 -8  24 17 o 29.640  1.8869 227.924   26.512  254.837   37.568  201.222   37.420  31.531  2.4986 27.748  2.8281 3.783634       3.773732 
1 1 1 -8  24 18 o 12.335  2.7076 46.281    17.899  54.872    24.964  37.192    25.678  13.484  3.7476 11.186  3.9091 2.297997       5.415289 
1 1 1 -8  25 1  o 20.260  3.5082 106.617   32.658  100.314   40.866  117.758   54.327  19.579  4.4748 20.941  5.4042 -1.361765      7.016343 
1 1 1 -8  25 2  o 18.486  3.3940 94.501    30.544  112.160   38.318  63.722    50.586  20.913  3.9879 16.060  5.4930 4.853432       6.788015 
1 1 1 -8  25 3  o 18.180  3.2531 81.140    28.556  54.089    36.748  122.375   45.370  14.668  4.6677 21.691  4.5324 -7.022921      6.506188 
1 1 1 -8  25 4  o 41.306  1.6349 412.758   32.179  412.492   46.358  413.006   44.703  41.281  2.3550 41.330  2.2683 -0.4806900E-01 3.269722 
1 1 1 -8  25 5  o 26.214  1.8954 166.524   23.644  182.071   34.507  152.766   32.461  27.370  2.6439 25.057  2.7167 2.312574       3.790881 
1 1 1 -8  25 6  o 24.622  2.5697 163.540   26.936  196.820   34.611  112.429   42.893  28.468  2.5496 20.777  4.4624 7.690659       5.139464 
1 1 1 -8  25 7  o 23.133  2.4058 136.534   24.751  145.471   31.569  122.275   39.874  24.431  2.7098 21.835  3.9761 2.596300       4.811655 
1 1 1 -8  25 8  o 52.921  1.8383 668.096   44.702  631.401   55.536  735.620   75.336  51.031  2.2822 54.811  2.8824 -3.780071      3.676507 
1 1 1 -8  25 9  o 31.272  1.7337 238.219   25.837  248.635   36.661  227.940   36.419  31.964  2.4052 30.581  2.4974 1.383354       3.467308 
1 1 1 -8  25 10 o 28.248  1.8259 195.688   24.376  229.447   34.996  163.872   33.973  30.671  2.3928 25.825  2.7588 4.846106       3.651876 
1 1 1 -8  25 11 o 15.398  2.4225 62.851    18.707  96.811    26.127  27.130    26.796  19.804  2.7667 10.993  3.9773 8.811179       4.844957 
1 1 1 -8  25 12 o 27.979  1.8250 193.352   24.284  211.864   34.755  175.690   33.947  29.323  2.4856 26.635  2.6728 2.687698       3.649903 
1 1 1 -8  25 13 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -8  25 14 o 17.657  2.3243 81.802    19.145  74.793    26.817  89.087    27.342  16.673  3.4851 18.640  3.0762 -1.966288      4.648556 
1 1 1 -8  25 15 o 29.422  1.7801 219.756   24.929  231.255   34.981  207.890   35.536  30.269  2.4235 28.575  2.6080 1.694546       3.560207 
1 1 1 -8  25 16 o 15.086  2.7244 66.255    19.745  56.963    27.128  76.722    28.795  13.893  3.9228 16.278  3.7818 -2.384912      5.448866 
1 1 1 -8  25 17 o 7.8091  2.3780 3.7662    16.533  -8.2301   23.163  16.227    23.607  6.8181  3.1294 8.8001  3.5815 -1.981991      4.756084 
1 1 1 -8  26 1  o 15.523  3.2527 65.680    28.964  95.521    36.865  17.553    46.817  19.015  4.1796 12.030  4.9851 6.985782       6.505352 
1 1 1 -8  26 2  o 11.544  3.2558 21.640    25.632  21.563    31.042  21.806    45.437  10.863  4.2058 12.225  4.9712 -1.361959      6.511655 
1 1 1 -8  26 3  o 26.650  2.8927 189.618   34.072  221.379   44.856  146.300   52.385  29.911  3.1449 23.388  4.8560 6.522919       5.785397 
1 1 1 -8  26 4  o 10.545  2.3743 19.264    16.183  -8.8599   22.247  50.864    23.582  7.0765  3.1755 14.014  3.5306 -6.937308      4.748528 
1 1 1 -8  26 5  o 24.004  1.9501 141.438   22.309  136.329   31.588  146.523   31.512  23.558  2.8119 24.450  2.7028 -0.8922195     3.900269 
1 1 1 -8  26 6  f 12.421  2.5756 38.833    16.482  49.786    24.120  29.238    22.575  13.842  3.6149 11.001  3.6699 2.841704       5.151290 
1 1 1 -8  26 7  o 11.888  2.3758 33.752    16.595  2.6178    24.127  61.707    22.863  8.2761  3.5133 15.500  3.1992 -7.224278      4.751675 
1 1 1 -8  26 8  o 26.225  1.8254 167.687   22.731  190.408   33.678  148.677   30.806  27.859  2.5352 24.592  2.6270 3.266962       3.650816 
1 1 1 -8  26 9  o 28.700  1.7477 201.824   23.886  213.911   34.855  191.120   32.799  29.506  2.4772 27.894  2.4659 1.612362       3.495319 
1 1 1 -8  26 10 o 17.354  2.3156 77.596    18.702  71.853    27.071  82.840    25.869  16.516  3.5434 18.192  2.9819 -1.676268      4.631140 
1 1 1 -8  26 11 o 16.554  2.3503 72.155    17.901  78.954    25.277  65.313    25.355  17.424  3.1586 15.684  3.4811 1.740194       4.700508 
1 1 1 -8  26 12 o 8.9261  2.4081 16.119    14.250  17.213    19.702  14.919    20.635  9.0123  3.3839 8.8398  3.4272 0.1724768      4.816266 
1 1 1 -8  26 13 o 15.373  4.0587 67.046    30.191  67.046    30.191  0.0000    0.0000  15.373  4.0587 ?       ?      ?              ?        
1 1 1 -8  26 14 o 5.5569  1.8301 -13.2202  11.935  -7.6753   16.297  -19.6332  17.526  5.8279  2.6560 5.2859  2.5184 0.5420108      3.660146 
1 1 1 -8  26 15 o 16.399  2.4770 76.806    18.773  78.521    26.091  74.964    27.031  16.675  3.3967 16.123  3.6062 0.5518436      4.954041 
1 1 1 -8  26 16 o 12.919  2.7293 51.866    18.426  62.836    26.258  41.224    25.863  14.292  3.7907 11.545  3.9278 2.746999       5.458660 
1 1 1 -8  27 1  o 13.107  3.0145 41.610    26.002  75.058    33.237  -11.1506  41.745  16.600  4.1966 9.6128  4.3286 6.987500       6.028940 
1 1 1 -8  27 2  f 7.5143  2.4632 -16.0450  19.072  -12.3229  22.435  -25.7450  36.217  6.8084  3.1080 8.2203  3.8222 -1.411887      4.926368 
1 1 1 -8  27 3  o 10.886  3.0916 18.619    23.673  14.540    29.552  25.922    39.547  9.9431  4.0214 11.829  4.6968 -1.886189      6.183152 
1 1 1 -8  27 4  o 14.563  3.3642 54.851    25.816  50.791    31.684  62.869    44.528  13.838  4.3252 15.287  5.1540 -1.449018      6.728376 
1 1 1 -8  27 5  o 7.3795  2.2457 -0.1217   14.292  -3.1891   19.539  3.4081    20.959  6.9653  3.0581 7.7937  3.2896 -0.8283238     4.491477 
1 1 1 -8  27 6  o 9.8307  2.4467 18.843    15.588  1.0651    21.917  37.041    22.174  7.7293  3.3164 11.932  3.5981 -4.202878      4.893399 
1 1 1 -8  27 7  o 11.769  2.4369 32.791    16.983  3.7864    24.148  61.178    23.889  8.2886  3.5165 15.249  3.3746 -6.960392      4.873746 
1 1 1 -8  27 8  o 30.145  1.7828 225.202   25.603  231.082   37.179  219.899   35.310  30.502  2.5561 29.787  2.4859 0.7148151      3.565604 
1 1 1 -8  27 9  o 13.024  2.4960 45.248    15.926  51.305    23.165  39.820    21.931  13.827  3.5079 12.221  3.5516 1.605496       4.991933 
1 1 1 -8  27 10 o 11.351  2.3955 33.039    15.071  15.386    21.315  50.687    21.312  8.9495  3.4795 13.752  3.2934 -4.802462      4.790946 
1 1 1 -8  27 11 o 17.072  2.2830 77.925    17.904  77.807    25.371  78.041    25.270  17.053  3.2384 17.090  3.2189 -0.3689575E-01 4.565988 
1 1 1 -8  27 12 o 18.079  2.2133 87.182    18.565  77.198    26.139  97.344    26.372  16.777  3.3840 19.380  2.8536 -2.602959      4.426635 
1 1 1 -8  27 13 o 11.844  2.7984 40.510    21.694  62.214    26.993  0.9194    36.457  14.577  3.8326 9.1121  4.0786 5.464739       5.596784 
1 1 1 -8  27 14 o 10.095  2.9498 16.010    21.935  47.394    39.295  1.8032    26.438  12.244  4.7344 7.9462  3.5200 4.298196       5.899539 
1 1 1 -8  28 1  o 17.815  3.0675 99.850    29.304  137.970   36.986  35.564    48.030  22.980  3.3752 12.650  5.1231 10.32963       6.134995 
1 1 1 -8  28 2  o 10.500  2.9718 20.957    21.973  21.893    27.398  19.268    36.786  10.214  3.9521 10.785  4.4392 -0.5709810     5.943599 
1 1 1 -8  28 3  o 11.214  2.9636 28.630    22.936  44.250    28.035  -2.9857   39.886  12.762  4.0786 9.6664  4.3007 3.095385       5.927186 
1 1 1 -8  28 4  o 13.918  3.2643 53.842    24.800  55.233    30.898  51.324    41.581  14.081  4.2476 13.756  4.9580 0.3249025      6.528693 
1 1 1 -8  28 5  o 7.9694  2.2435 -0.6787   14.485  -21.5697  19.270  26.456    21.962  5.5926  2.6577 10.346  3.6152 -4.753580      4.486986 
1 1 1 -8  28 6  o 8.9437  2.4276 12.487    15.552  -2.8437   21.760  28.496    22.236  7.2820  3.2112 10.605  3.6415 -3.323467      4.855102 
1 1 1 -8  28 7  o 12.190  3.8477 40.410    25.010  40.410    25.010  0.0000    0.0000  12.190  3.8477 ?       ?      ?              ?        
1 1 1 -8  28 8  o 18.678  2.1477 90.911    18.584  104.878   26.990  78.317    25.627  20.262  2.7934 17.094  3.2630 3.167927       4.295418 
1 1 1 -8  28 9  o 20.865  1.9237 112.008   19.036  104.392   27.670  118.852   26.231  20.097  2.8873 21.633  2.5429 -1.535799      3.847420 
1 1 1 -8  28 10 o 23.951  1.7980 147.614   20.386  132.678   29.418  161.413   28.277  22.659  2.7227 25.243  2.3492 -2.584337      3.596056 
1 1 1 -8  28 11 o 18.565  2.1342 93.051    18.348  85.030    26.430  100.512   25.491  17.518  3.2847 19.612  2.7256 -2.094652      4.268303 
1 1 1 -8  28 12 o 15.253  2.4170 67.071    17.180  74.441    24.289  59.692    24.303  16.244  3.2492 14.262  3.5792 1.981459       4.834052 
1 1 1 -8  28 13 o 11.308  2.8793 39.291    19.041  39.274    22.693  39.331    34.996  11.358  3.6737 11.258  4.4346 0.9953690E-01  5.758659 
1 1 1 -8  29 1  o 11.213  2.9129 33.537    20.415  41.133    30.559  27.416    27.434  11.981  4.2576 10.446  3.9766 1.535082       5.825834 
1 1 1 -8  29 2  o 8.1857  2.3910 6.4968    15.642  20.567    23.239  -5.1597   21.151  9.4926  3.6489 6.8789  3.0909 2.613657       4.782053 
1 1 1 -8  29 3  o 12.161  3.1770 39.952    23.352  36.759    28.551  46.406    40.587  11.562  4.1146 12.759  4.8418 -1.196302      6.353938 
1 1 1 -8  29 4  o 22.626  2.9208 146.798   30.192  149.215   39.424  143.371   46.952  23.450  3.5257 21.802  4.6577 1.647930       5.841663 
1 1 1 -8  29 5  o 13.401  2.4147 49.832    16.019  32.940    22.188  68.221    23.150  10.971  3.6373 15.831  3.1771 -4.860151      4.829489 
1 1 1 -8  29 6  o 8.1455  2.3460 10.675    14.279  9.7682    19.253  11.784    21.286  7.9187  3.2299 8.3723  3.4034 -0.4535360     4.692017 
1 1 1 -8  29 7  o 13.273  2.4872 50.474    16.403  37.228    23.530  62.996    22.877  11.474  3.7429 15.073  3.2764 -3.599295      4.974360 
1 1 1 -8  29 8  o 13.312  2.3952 50.291    15.276  45.928    21.532  54.714    21.676  12.679  3.4634 13.945  3.3095 -1.266220      4.790363 
1 1 1 -8  29 9  o 13.919  2.3422 55.682    15.388  47.957    22.519  62.449    21.076  12.818  3.5582 15.020  3.0468 -2.202499      4.684454 
1 1 1 -8  29 10 o 17.442  2.1241 84.388    17.077  74.495    24.761  93.361    23.582  16.112  3.3328 18.772  2.6344 -2.660452      4.248263 
1 1 1 -8  30 1  o 9.8973  2.5715 26.768    16.362  36.606    23.178  16.994    23.101  11.021  3.7184 8.7733  3.5529 2.248024       5.142978 
1 1 1 -8  30 2  o 7.9402  2.2780 9.1858    14.425  22.634    19.822  -5.9536   21.031  9.2405  3.4089 6.6399  3.0226 2.600592       4.555952 
1 1 1 -8  30 3  o 9.2738  2.5082 15.961    16.753  39.750    25.230  -2.8003   22.406  11.472  3.8795 7.0761  3.1802 4.395510       5.016396 
1 1 1 -8  30 4  o 13.012  3.1266 53.662    22.567  48.850    28.331  62.016    37.328  12.490  4.1086 13.533  4.7141 -1.042349      6.253232 
1 1 1 -8  30 5  o 9.0510  2.5231 11.790    15.578  -0.3910   18.711  39.316    28.126  6.7168  2.9690 11.385  4.0804 -4.668330      5.046268 
1 1 1 -8  30 6  o 7.0473  2.0812 2.0875    12.590  -12.3730  17.554  17.408    18.068  5.6213  2.6294 8.4732  3.2269 -2.851946      4.162486 
1 1 1 -8  30 7  o 8.8589  2.3460 20.332    13.374  20.497    18.742  20.160    19.092  8.8711  3.3063 8.8468  3.3292 0.2430153E-01  4.692033 
1 1 1 -7  0  1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -7  0  2  o 59.266  2.1768 845.096   61.081  881.338   86.098  808.373   86.667  60.569  2.9978 57.962  3.1570 -0.000000      0.000000 
1 1 1 -7  0  3  o 175.774 3.0931 7369.93   258.599 6929.10   357.323 7854.76   374.727 170.252 4.4080 181.296 4.3402 -0.000000      0.000000 
1 1 1 -7  0  4  o 230.126 3.7238 12653.21  408.080 12927.52  583.404 12390.43  571.019 232.571 5.2667 227.681 5.2658 -0.000000      0.000000 
1 1 1 -7  0  5  o 67.385  2.1518 1089.48   68.802  1057.14   96.856  1122.42   97.752  66.364  3.0757 68.405  3.0101 -0.000000      0.000000 
1 1 1 -7  0  6  o 116.118 2.4868 3221.75   137.247 3010.40   191.158 3446.61   197.177 112.174 3.5820 120.062 3.4505 -0.000000      0.000000 
1 1 1 -7  0  7  o 255.941 4.0408 15656.17  492.603 15660.66  697.477 15651.68  695.819 255.977 5.7205 255.904 5.7085 -0.000000      0.000000 
1 1 1 -7  0  8  o 425.743 6.2859 43369.08  1274.88 43345.11  1802.71 43393.05  1803.19 425.625 8.8909 425.862 8.8883 -0.000000      0.000000 
1 1 1 -7  0  9  o 166.133 2.9829 6594.39   235.918 6426.20   330.499 6769.13   336.871 163.969 4.2333 168.298 4.2035 -0.000000      0.000000 
1 1 1 -7  0  10 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -7  0  11 o 62.365  2.2019 934.510   65.104  952.880   92.414  916.411   91.731  62.981  3.0942 61.749  3.1337 -0.000000      0.000000 
1 1 1 -7  0  12 f 129.061 2.6267 3983.54   161.348 3951.00   228.100 4016.13   228.263 128.530 3.7288 129.591 3.7007 -0.000000      0.000000 
1 1 1 -7  0  13 o 249.328 3.9820 14863.82  472.738 15284.82  678.241 14466.04  659.268 252.764 5.6334 245.891 5.6293 -0.000000      0.000000 
1 1 1 -7  0  14 o 196.632 3.3461 9251.96   313.305 9395.57   446.000 9112.04   440.216 198.141 4.7265 195.122 4.7376 -0.000000      0.000000 
1 1 1 -7  0  15 o 115.772 2.5213 3209.60   138.891 3197.53   195.781 3221.83   197.069 115.553 3.5607 115.991 3.5706 -0.000000      0.000000 
1 1 1 -7  0  16 f 146.640 2.8181 5149.44   196.704 5263.16   279.941 5038.53   276.454 148.246 3.9665 145.035 4.0042 -0.000000      0.000000 
1 1 1 -7  0  17 o 28.822  4.3916 212.005   56.200  0.0000    0.0000  212.005   56.200  28.822  4.3916 28.822  4.3916 -0.000000      0.000000 
1 1 1 -7  0  18 o 67.488  2.2568 1093.83   72.106  1000.47   99.768  1195.93   104.331 64.445  3.2657 70.532  3.1159 -0.000000      0.000000 
1 1 1 -7  0  19 o 24.495  3.3677 157.664   34.237  121.447   45.871  203.214   51.443  20.698  5.3781 28.291  4.0548 -0.000000      0.000000 
1 1 1 -7  0  20 o 10.795  3.7532 39.343    25.779  59.433    34.718  14.654    38.487  13.246  5.5101 8.3450  5.0973 -0.000000      0.000000 
1 1 1 -7  0  21 o 124.387 2.6411 3728.44   156.271 3878.61   222.717 3582.81   219.322 126.877 3.6883 121.897 3.7814 -0.000000      0.000000 
1 1 1 -7  0  22 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -7  0  23 o 100.928 2.4876 2469.72   119.345 2536.91   168.292 2401.75   169.270 102.342 3.4574 99.513  3.5776 -0.000000      0.000000 
1 1 1 -7  0  24 o 46.265  2.4389 529.161   52.848  540.256   71.819  516.059   78.047  46.891  3.2477 45.638  3.6395 -0.000000      0.000000 
1 1 1 -7  0  25 o 22.887  3.8691 148.035   36.307  127.738   47.328  177.062   56.597  20.725  5.5421 25.049  5.4005 -0.000000      0.000000 
1 1 1 -7  0  26 o 69.980  2.4277 1228.35   80.394  1215.20   109.935 1243.47   117.867 69.683  3.3257 70.277  3.5376 -0.000000      0.000000 
1 1 1 -7  0  27 o 8.5846  3.7481 16.401    31.235  -8.6239   41.674  48.481    47.183  6.6559  4.4957 10.513  5.9985 -0.000000      0.000000 
1 1 1 -7  1  1  o 113.785 1.7439 3087.87   94.617  3123.05   134.247 3053.16   133.375 114.428 2.4603 113.141 2.4721 1.287811       3.487769 
1 1 1 -7  1  2  o 110.023 1.7125 2886.89   89.832  2821.08   126.368 2954.11   127.726 108.756 2.4367 111.291 2.4068 -2.535263      3.424931 
1 1 1 -7  1  3  o 235.255 2.6748 13207.55  300.064 13242.06  424.864 13173.21  423.846 235.561 3.7824 234.948 3.7832 0.6132965      5.349643 
1 1 1 -7  1  4  o 246.397 2.7689 14488.82  325.326 14592.03  461.575 14386.94  458.600 247.269 3.9146 245.525 3.9170 1.743912       5.537815 
1 1 1 -7  1  5  o 111.095 1.7105 2943.73   90.614  2952.42   128.225 2935.06   128.070 111.259 2.4169 110.931 2.4211 0.3276825      3.420961 
1 1 1 -7  1  6  o 130.402 1.8391 4055.95   114.358 4038.67   161.446 4073.35   162.008 130.123 2.6019 130.681 2.5998 -0.5574799     3.678179 
1 1 1 -7  1  7  o 138.420 1.8890 4569.28   124.668 4671.02   177.550 4470.33   175.091 139.940 2.6607 136.900 2.6821 3.039688       3.777973 
1 1 1 -7  1  8  o 257.673 2.8698 15844.54  352.616 15953.36  500.203 15737.04  497.160 258.553 4.0571 256.794 4.0600 1.759155       5.739683 
1 1 1 -7  1  9  o 341.415 3.6369 27828.69  592.063 28209.96  843.080 27457.68  831.644 343.722 5.1438 339.108 5.1430 4.613983       7.273841 
1 1 1 -7  1  10 o 102.486 3.3723 2505.94   164.805 2505.94   164.805 0.0000    0.0000  102.486 3.3723 ?       ?      ?              ?        
1 1 1 -7  1  11 o 92.352  1.6310 2034.23   71.821  2001.17   101.313 2067.64   101.829 91.598  2.3195 93.107  2.2935 -1.509262      3.261982 
1 1 1 -7  1  12 o 66.493  1.5672 1054.53   49.681  1025.24   69.945  1084.35   70.578  65.561  2.2373 67.425  2.1951 -1.864006      3.134369 
1 1 1 -7  1  13 o 181.650 2.2393 7876.74   193.965 7825.29   273.607 7928.73   275.016 181.053 3.1691 182.247 3.1646 -1.193100      4.478603 
1 1 1 -7  1  14 o 89.452  1.6335 1909.64   69.673  1938.37   98.805  1881.23   98.263  90.122  2.2991 88.783  2.3210 1.339195       3.266991 
1 1 1 -7  1  15 o 105.849 1.7226 2675.21   86.949  2670.16   122.902 2680.26   123.028 105.749 2.4372 105.949 2.4351 -0.1997910     3.445298 
1 1 1 -7  1  16 f 209.265 2.4756 10478.16  247.028 10366.90  347.730 10591.52  350.993 208.143 3.5035 210.387 3.4986 -2.243927      4.951239 
1 1 1 -7  1  17 o 108.898 2.4800 2837.70   128.696 2984.94   185.085 2699.87   179.071 111.635 3.4769 106.162 3.5373 5.472916       4.959989 
1 1 1 -7  1  18 o 79.140  1.6088 1497.22   60.710  1511.72   86.021  1482.83   85.693  79.522  2.2685 78.757  2.2818 0.7647400      3.217533 
1 1 1 -7  1  19 f 77.431  1.6079 1434.65   59.368  1443.32   84.050  1426.02   83.868  77.665  2.2695 77.197  2.2783 0.4679489      3.215779 
1 1 1 -7  1  20 f 64.733  1.5786 1003.74   48.729  1005.85   68.965  1001.64   68.863  64.801  2.2318 64.665  2.2332 0.1360931      3.157264 
1 1 1 -7  1  21 o 70.115  1.6176 1179.42   54.080  1199.27   76.620  1159.72   76.342  70.705  2.2725 69.524  2.3028 1.181396       3.235277 
1 1 1 -7  1  22 o 85.360  3.3514 1766.71   136.416 1766.71   136.416 0.0000    0.0000  85.360  3.3514 ?       ?      ?              ?        
1 1 1 -7  1  23 o 62.906  1.6405 954.203   49.210  950.159   69.549  958.257   69.639  62.772  2.3235 63.041  2.3166 -0.2690163     3.281060 
1 1 1 -7  1  24 o 48.339  1.6815 567.246   38.745  582.230   54.676  552.132   54.913  48.994  2.3403 47.684  2.4150 1.309479       3.362942 
1 1 1 -7  1  25 o 30.298  1.9896 227.412   28.729  217.819   40.457  237.169   40.803  29.633  2.8631 30.963  2.7636 -1.329327      3.979252 
1 1 1 -7  1  26 o 59.549  1.7043 884.123   48.390  869.005   68.228  899.424   68.641  59.022  2.4242 60.076  2.3961 -1.054806      3.408505 
1 1 1 -7  1  27 o 26.185  3.0799 210.484   34.094  177.276   58.019  227.999   42.137  23.098  5.3695 29.272  3.0187 -6.174522      6.159892 
1 1 1 -7  2  1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -7  2  2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -7  2  3  o 46.850  1.5508 523.948   34.520  582.328   49.294  467.770   48.356  49.414  2.0920 44.286  2.2898 5.127560       3.101565 
1 1 1 -7  2  4  o 50.002  1.5112 596.348   36.028  585.868   51.021  606.771   50.882  49.563  2.1588 50.440  2.1155 -0.8767052     3.022485 
1 1 1 -7  2  5  o 147.341 1.9551 5178.33   137.359 5135.10   193.776 5222.00   194.738 146.723 2.7696 147.959 2.7601 -1.236435      3.910128 
1 1 1 -7  2  6  o 165.102 2.0939 6502.37   164.845 6450.33   232.464 6555.00   233.795 164.438 2.9646 165.767 2.9577 -1.329086      4.187744 
1 1 1 -7  2  7  o 291.596 3.1730 20290.66  441.136 20691.87  629.826 19904.29  618.062 294.425 4.4861 288.767 4.4885 5.657776       6.345981 
1 1 1 -7  2  8  o 256.533 2.8606 15704.82  349.924 15638.17  493.977 15771.96  495.762 255.987 4.0468 257.080 4.0441 -1.092834      5.721112 
1 1 1 -7  2  9  f 173.677 2.6455 7159.21   206.238 7310.09   360.140 7085.58   251.574 175.009 4.3155 172.345 3.0612 2.663971       5.290944 
1 1 1 -7  2  10 o 127.869 2.6034 3895.82   158.509 4203.70   228.578 3610.61   219.999 132.730 3.6115 123.007 3.7507 9.722969       5.206755 
1 1 1 -7  2  11 o 271.525 2.9981 17600.64  388.190 17621.73  549.434 17579.62  548.534 271.687 4.2410 271.363 4.2391 0.3246765      5.996298 
1 1 1 -7  2  12 o 176.090 2.1891 7399.01   183.816 7443.48   260.540 7354.94   259.374 176.617 3.0936 175.563 3.0982 1.053864       4.378259 
1 1 1 -7  2  13 o 129.928 1.8591 4028.40   115.181 4059.76   163.327 3997.37   162.458 130.431 2.6260 129.425 2.6323 1.006378       3.718203 
1 1 1 -7  2  14 o 43.946  1.6034 460.862   33.598  452.986   47.285  468.894   47.748  43.567  2.2761 44.325  2.2590 -0.7586899     3.206831 
1 1 1 -7  2  15 o 33.770  1.7729 272.331   28.549  268.333   40.281  276.365   40.468  33.521  2.5200 34.020  2.4946 -0.4985275     3.545885 
1 1 1 -7  2  16 o 123.583 1.8321 3648.61   107.964 3679.00   153.145 3618.59   152.227 124.094 2.5880 123.071 2.5939 1.023514       3.664174 
1 1 1 -7  2  17 o 81.695  2.2983 1597.33   89.520  1620.80   128.004 1574.87   125.243 82.281  3.2625 81.109  3.2382 1.171768       4.596688 
1 1 1 -7  2  18 o 118.913 1.8052 3382.73   102.358 3353.16   144.226 3412.73   145.292 118.389 2.5548 119.437 2.5511 -1.047562      3.610376 
1 1 1 -7  2  19 o 53.644  1.6002 688.606   40.933  693.363   57.899  683.853   57.878  53.830  2.2556 53.458  2.2705 0.3716850      3.200439 
1 1 1 -7  2  20 o 45.360  1.6163 492.993   34.960  495.194   49.514  490.804   49.368  45.461  2.2840 45.259  2.2875 0.2022820      3.232533 
1 1 1 -7  2  21 o 108.289 1.7649 2816.84   91.136  2829.89   128.942 2803.82   128.830 108.541 2.4913 108.037 2.5007 0.5040665      3.529854 
1 1 1 -7  2  22 o 95.140  3.3978 2196.33   154.150 2196.33   154.150 0.0000    0.0000  95.140  3.3978 ?       ?      ?              ?        
1 1 1 -7  2  23 o 28.269  1.9898 194.082   26.770  181.489   38.033  206.447   37.686  27.341  2.9172 29.197  2.7069 -1.855841      3.979555 
1 1 1 -7  2  24 o 139.012 1.9967 4724.71   132.337 4622.67   185.595 4830.25   188.750 137.476 2.8311 140.548 2.8163 -3.071243      3.993349 
1 1 1 -7  2  25 o 49.456  2.1681 610.313   47.454  611.209   84.236  609.896   57.435  49.060  3.6007 49.852  2.4161 -0.7917137     4.336197 
1 1 1 -7  2  26 o 24.031  2.2490 149.102   25.718  154.217   35.723  143.598   37.055  24.530  3.0540 23.532  3.3022 0.9979439      4.497901 
1 1 1 -7  2  27 o 42.913  2.3581 507.284   44.874  482.159   77.207  520.102   55.145  41.016  3.9475 44.810  2.5807 -3.794544      4.716259 
1 1 1 -7  3  1  f 145.517 2.7642 5050.98   191.810 5050.98   191.810 0.0000    0.0000  145.517 2.7642 ?       ?      ?              ?        
1 1 1 -7  3  2  o 277.865 4.3166 18429.15  571.955 18429.15  571.955 0.0000    0.0000  277.865 4.3166 ?       ?      ?              ?        
1 1 1 -7  3  3  o 114.344 1.7409 3118.15   94.914  3167.79   134.925 3069.52   133.544 115.245 2.4552 113.443 2.4687 1.801842       3.481714 
1 1 1 -7  3  4  o 129.809 1.8323 4019.16   113.416 4018.13   160.449 4020.18   160.340 129.792 2.5924 129.825 2.5900 -0.3314209E-01 3.664547 
1 1 1 -7  3  5  o 228.034 2.6091 12405.57  283.679 12181.32  398.096 12636.92  404.343 225.940 3.6950 230.127 3.6847 -4.186996      5.218216 
1 1 1 -7  3  6  o 120.952 1.7791 3488.88   102.600 3563.00   145.875 3416.32   144.333 122.223 2.5029 119.680 2.5291 2.542725       3.558208 
1 1 1 -7  3  7  o 243.352 2.7426 14127.98  318.212 14414.56  454.055 13851.35  446.091 245.777 3.8742 240.927 3.8829 4.849808       5.485119 
1 1 1 -7  3  8  o 371.849 3.9231 33017.44  695.570 33525.12  991.832 32526.10  975.734 374.661 5.5516 369.037 5.5447 5.623779       7.846282 
1 1 1 -7  3  9  o 123.228 2.5461 3623.09   149.608 3603.91   210.962 3642.50   212.198 122.900 3.5997 123.556 3.6016 -0.6563568     5.092104 
1 1 1 -7  3  10 o 157.820 2.8892 5943.76   217.396 6089.43   309.337 5801.60   305.586 159.731 4.0613 155.909 4.1104 3.822556       5.778318 
1 1 1 -7  3  11 o 193.897 2.3270 8971.06   215.150 8984.80   304.490 8957.36   304.047 194.045 3.2907 193.748 3.2909 0.2965088      4.653933 
1 1 1 -7  3  12 o 105.383 1.7137 2648.42   86.099  2718.23   122.919 2581.18   120.638 106.746 2.4148 104.020 2.4321 2.726219       3.427337 
1 1 1 -7  3  13 o 114.585 1.7673 3133.15   96.564  3112.45   136.441 3153.92   136.682 114.206 2.5054 114.965 2.4933 -0.7587128     3.534592 
1 1 1 -7  3  14 o 105.216 1.7078 2641.27   85.652  2741.97   122.495 2544.93   119.810 107.178 2.3968 103.254 2.4334 3.924706       3.415535 
1 1 1 -7  3  15 o 84.136  1.6230 1689.87   65.109  1659.17   91.608  1721.21   92.557  83.363  2.3045 84.909  2.2860 -1.545235      3.245987 
1 1 1 -7  3  16 o 102.669 1.7112 2517.85   83.773  2494.24   118.495 2541.44   118.451 102.187 2.4318 103.152 2.4081 -0.9642715     3.422360 
1 1 1 -7  3  17 o 90.826  2.3433 1972.23   101.369 2112.91   146.389 1842.64   140.507 93.938  3.2680 87.714  3.3593 6.223976       4.686667 
1 1 1 -7  3  18 o 152.516 2.0324 5570.69   147.813 5601.02   209.314 5540.52   208.765 152.931 2.8703 152.100 2.8784 0.8300934      4.064900 
1 1 1 -7  3  19 o 58.857  1.5996 828.937   44.879  859.175   63.862  799.430   63.083  59.920  2.2350 57.794  2.2890 2.126022       3.199197 
1 1 1 -7  3  20 o 45.008  2.0137 488.675   40.458  481.274   70.715  492.276   49.329  44.691  3.3183 45.325  2.2824 -0.6342125     4.027432 
1 1 1 -7  3  21 o 96.850  1.7056 2252.31   78.767  2240.06   111.209 2264.65   111.580 96.585  2.4146 97.115  2.4095 -0.5303192     3.411142 
1 1 1 -7  3  22 o 99.393  2.1517 2413.05   95.772  2460.52   117.557 2319.36   165.155 101.116 2.4381 97.670  3.5461 3.446022       4.303354 
1 1 1 -7  3  23 o 77.695  1.6517 1456.82   61.186  1476.89   86.340  1436.58   86.723  78.241  2.3141 77.149  2.3573 1.092056       3.303379 
1 1 1 -7  3  24 o 37.196  1.8046 337.174   31.995  344.111   44.907  330.022   45.595  37.600  2.5047 36.793  2.5988 0.8065910      3.609298 
1 1 1 -7  3  25 o 28.930  1.9857 207.074   27.332  189.006   37.627  227.257   39.768  27.576  2.8614 30.283  2.7539 -2.707449      3.971370 
1 1 1 -7  3  26 o 38.091  1.8416 365.223   33.432  359.923   46.397  370.948   48.216  37.829  2.5721 38.354  2.6363 -0.5245705     3.683190 
1 1 1 -7  3  27 o 24.677  3.1138 186.516   33.454  170.704   56.147  195.219   41.655  22.582  5.3044 26.772  3.2629 -4.190266      6.227594 
1 1 1 -7  4  1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -7  4  2  o 201.759 2.3901 9711.91   229.952 9719.57   325.395 9704.28   325.006 201.838 3.3809 201.679 3.3795 0.1587982      4.780273 
1 1 1 -7  4  3  o 204.791 2.4152 10005.04  235.838 10158.29  335.577 9855.48   331.509 206.341 3.4106 203.242 3.4206 3.099152       4.830356 
1 1 1 -7  4  4  o 183.027 2.2326 7990.61   194.836 8112.58   277.246 7871.59   273.865 184.407 3.1529 181.647 3.1618 2.759888       4.465117 
1 1 1 -7  4  5  o 182.856 2.2294 7975.74   194.382 7847.93   273.356 8106.48   276.466 181.374 3.1606 184.338 3.1452 -2.963943      4.458875 
1 1 1 -7  4  6  o 204.552 2.4113 9982.18   235.194 10080.90  333.906 9884.97   331.337 205.556 3.4065 203.548 3.4137 2.007584       4.822609 
1 1 1 -7  4  7  o 375.823 3.9582 33734.97  709.348 33777.05  1003.74 33692.99  1002.60 376.057 5.5974 375.589 5.5980 0.4682922      7.916342 
1 1 1 -7  4  8  o 111.363 2.4398 2957.85   129.559 0.0000    0.0000  2957.85   129.559 ?       ?      111.363 2.4398 ?              ?        
1 1 1 -7  4  9  f 295.490 4.5507 20867.66  641.214 20779.63  904.728 20956.51  908.914 294.864 6.4345 296.116 6.4369 -1.252045      9.101480 
1 1 1 -7  4  10 o 192.455 3.2771 8829.00   300.479 9343.38   434.420 8357.18   416.057 197.823 4.6052 187.088 4.6636 10.73462       6.554220 
1 1 1 -7  4  11 o 215.205 3.5496 11053.16  364.260 11053.16  364.260 0.0000    0.0000  215.205 3.5496 ?       ?      ?              ?        
1 1 1 -7  4  12 o 262.808 2.9283 16492.44  366.936 16792.65  523.214 16201.86  514.742 265.162 4.1380 260.455 4.1445 4.706818       5.856611 
1 1 1 -7  4  13 o 167.533 2.1317 6700.09   170.284 6809.02   242.443 6594.05   239.225 168.877 3.0106 166.189 3.0187 2.687820       4.263404 
1 1 1 -7  4  14 o 120.106 2.1972 3441.94   118.622 3459.89   205.746 3433.00   145.180 120.299 3.5867 119.912 2.5390 0.3865356      4.394379 
1 1 1 -7  4  15 o 89.562  2.0034 1889.13   80.542  1997.12   141.759 1837.66   97.874  91.395  3.2527 87.729  2.3396 3.666008       4.006722 
1 1 1 -7  4  16 o 72.145  1.9634 1237.38   63.602  1263.87   110.987 1224.42   77.609  72.688  3.2021 71.603  2.2730 1.085114       3.926804 
1 1 1 -7  4  17 o 87.699  2.3258 1841.90   97.255  1878.63   138.157 1805.82   136.929 88.568  3.2713 86.830  3.3071 1.737686       4.651658 
1 1 1 -7  4  18 o 110.402 2.4885 2916.24   131.005 0.0000    0.0000  2916.24   131.005 ?       ?      110.402 2.4885 ?              ?        
1 1 1 -7  4  19 o 82.433  1.6368 1626.81   64.338  1610.20   91.010  1643.39   90.966  82.011  2.3272 82.855  2.3024 -0.8445206     3.273664 
1 1 1 -7  4  20 o 79.538  1.6212 1516.26   61.489  1522.31   87.254  1510.30   86.664  79.695  2.2960 79.381  2.2895 0.3138428      3.242446 
1 1 1 -7  4  21 o 55.329  1.6245 734.768   42.850  754.128   60.735  715.581   60.464  56.059  2.2721 54.599  2.3224 1.459370       3.248934 
1 1 1 -7  4  22 o 39.043  2.1480 366.076   37.300  361.125   45.110  376.780   66.321  38.731  2.4425 39.355  3.5340 -0.6244125     4.295939 
1 1 1 -7  4  23 o 47.915  1.6691 554.279   38.128  539.817   53.465  569.245   54.390  47.276  2.3716 48.553  2.3492 -1.277428      3.338151 
1 1 1 -7  4  24 f 85.453  1.6841 1775.38   68.620  1754.68   96.781  1796.31   97.307  84.947  2.3892 85.959  2.3740 -1.012436      3.368106 
1 1 1 -7  4  25 o 10.445  2.8193 21.820    19.702  27.640    26.267  14.335    29.788  10.942  3.9410 9.9484  4.0326 0.9935503      5.638542 
1 1 1 -7  4  26 f 18.470  3.1040 98.114    26.711  95.672    41.304  99.870    35.020  18.010  4.7436 18.929  4.0047 -0.9194126     6.208022 
1 1 1 -7  4  27 o 46.538  2.7021 622.490   58.459  481.242   81.611  771.342   83.779  40.120  4.2659 52.956  3.3177 -12.83604      5.404128 
1 1 1 -7  5  1  o 245.487 2.7705 14378.59  324.288 14592.89  461.916 14170.30  455.378 247.290 3.9172 243.683 3.9189 3.606949       5.540954 
1 1 1 -7  5  2  o 213.631 3.5270 10888.91  359.295 10888.91  359.295 0.0000    0.0000  213.631 3.5270 ?       ?      ?              ?        
1 1 1 -7  5  3  o 34.192  1.6787 279.512   27.300  266.030   39.411  291.948   37.852  33.397  2.4747 34.988  2.2688 -1.590046      3.357301 
1 1 1 -7  5  4  o 35.928  1.6177 307.939   27.706  300.085   39.272  315.723   39.095  35.471  2.3218 36.384  2.2533 -0.9128838     3.235428 
1 1 1 -7  5  5  o 278.043 3.0522 18450.93  404.674 18560.60  574.068 18342.61  570.538 278.864 4.3171 277.222 4.3159 1.642303       6.104465 
1 1 1 -7  5  6  o 269.906 2.9811 17383.61  383.645 17653.32  546.539 17121.61  538.658 271.970 4.2142 267.843 4.2175 4.127319       5.962111 
1 1 1 -7  5  7  o 319.903 4.2088 24449.38  605.691 24443.31  1047.51 24452.43  742.378 319.769 6.8697 320.037 4.8646 -0.2681274     8.417649 
1 1 1 -7  5  8  o 141.925 2.3399 4748.92   148.825 4969.80   262.238 4643.98   180.753 144.316 3.8106 139.534 2.7166 4.782898       4.679841 
1 1 1 -7  5  9  o 211.280 3.5061 10643.63  352.980 11170.08  510.083 10159.87  488.965 216.287 4.9457 206.273 4.9711 10.01369       7.012290 
1 1 1 -7  5  10 o 205.268 3.0022 10225.36  278.593 10613.11  346.729 9519.00   467.975 210.894 3.4478 199.642 4.9158 11.25230       6.004337 
1 1 1 -7  5  11 o 467.564 4.8508 52310.92  1081.35 53297.25  1545.04 51363.86  1513.97 471.881 6.8663 463.246 6.8537 8.634583       9.701511 
1 1 1 -7  5  12 o 83.157  1.6175 1649.23   64.109  1720.23   91.453  1580.63   89.895  84.916  2.2585 81.397  2.3160 3.519638       3.234959 
1 1 1 -7  5  13 o 143.043 1.9556 4884.37   133.382 4948.12   189.534 4821.82   187.741 143.968 2.7608 142.118 2.7703 1.849838       3.911107 
1 1 1 -7  5  14 f 105.163 1.7171 2640.33   86.107  2637.05   121.783 2643.60   121.764 105.097 2.4300 105.228 2.4266 -0.1306610     3.434194 
1 1 1 -7  5  15 o 271.953 3.0242 17714.66  392.103 18148.25  560.963 17300.45  548.288 275.206 4.2746 268.700 4.2792 6.506439       6.048424 
1 1 1 -7  5  16 o 119.745 2.5703 3433.83   146.761 3475.34   208.356 3392.96   206.755 120.464 3.6272 119.026 3.6428 1.438614       5.140638 
1 1 1 -7  5  17 o 72.995  1.9597 1272.98   64.458  1269.43   79.087  1279.99   111.246 72.884  2.2756 73.105  3.1912 -0.2215805     3.919454 
1 1 1 -7  5  18 o 129.239 1.8770 3998.08   115.656 4100.59   164.932 3898.91   162.225 130.871 2.6429 127.607 2.6660 3.263634       3.754001 
1 1 1 -7  5  19 o 70.197  1.5983 1179.59   53.500  1192.90   76.008  1166.53   75.317  70.590  2.2581 69.804  2.2627 0.7850494      3.196684 
1 1 1 -7  5  20 o 21.197  2.1770 108.441   21.946  100.403   31.256  116.257   30.821  20.411  3.2112 21.983  2.9402 -1.571470      4.353968 
1 1 1 -7  5  21 o 62.347  1.6108 932.942   47.860  977.735   68.159  889.377   67.218  63.830  2.2393 60.864  2.3161 2.966206       3.221605 
1 1 1 -7  5  22 o 78.263  1.6408 1473.67   61.231  1458.94   86.169  1488.69   87.024  77.868  2.3206 78.658  2.3201 -0.7901230     3.281530 
1 1 1 -7  5  23 o 52.447  1.6584 664.573   41.473  655.823   58.316  673.528   58.993  52.097  2.3475 52.796  2.3432 -0.6997643     3.316821 
1 1 1 -7  5  24 o 48.444  1.6635 570.964   38.427  570.487   54.119  571.449   54.572  48.427  2.3436 48.461  2.3616 -0.3340149E-01 3.327050 
1 1 1 -7  5  25 o 12.604  2.9492 41.021    20.883  48.239    28.520  32.678    30.663  13.458  4.0857 11.751  4.2542 1.706203       5.898381 
1 1 1 -7  5  26 o 37.528  2.5535 377.638   45.405  413.043   63.407  340.374   65.050  39.616  3.3565 35.441  3.8491 4.174831       5.107053 
1 1 1 -7  5  27 o 18.241  3.6434 115.163   34.100  85.676    47.038  147.823   49.504  15.428  5.2964 21.055  5.0044 -5.626516      7.286710 
1 1 1 -7  6  1  o 210.572 4.9394 10586.24  495.974 10586.24  495.974 0.0000    0.0000  210.572 4.9394 ?       ?      ?              ?        
1 1 1 -7  6  2  f 239.113 5.4307 13654.49  619.218 13654.49  619.218 0.0000    0.0000  239.113 5.4307 ?       ?      ?              ?        
1 1 1 -7  6  3  o 129.984 1.8420 4029.84   114.168 4053.78   161.956 4006.20   160.965 130.368 2.6052 129.601 2.6046 0.7673187      3.683906 
1 1 1 -7  6  4  o 140.168 1.9083 4686.23   127.550 4693.28   180.554 4679.21   180.212 140.273 2.6993 140.062 2.6982 0.2104950      3.816636 
1 1 1 -7  6  5  o 183.488 2.2384 8031.51   195.844 7965.88   276.083 8097.98   277.856 182.734 3.1684 184.243 3.1626 -1.509109      4.476705 
1 1 1 -7  6  6  o 166.874 2.1095 6641.65   167.849 6757.39   238.968 6528.96   235.812 168.309 2.9775 165.439 2.9891 2.869522       4.219052 
1 1 1 -7  6  7  o 242.531 2.7362 14031.69  316.395 14355.20  452.012 13720.91  443.022 245.271 3.8648 239.791 3.8745 5.480438       5.472450 
1 1 1 -7  6  8  o 83.849  1.5889 1676.86   63.525  1656.63   89.831  1697.09   89.846  83.343  2.2603 84.355  2.2336 -1.012146      3.177740 
1 1 1 -7  6  9  o 233.485 3.7716 13017.70  419.855 13321.38  599.859 12726.06  587.851 236.154 5.3269 230.816 5.3410 5.338211       7.543294 
1 1 1 -7  6  10 o 167.361 2.1233 6679.48   169.400 6897.73   242.487 6471.43   236.753 170.031 2.9907 164.692 3.0147 5.338913       4.246506 
1 1 1 -7  6  11 o 140.733 2.3347 4623.09   147.191 5026.89   261.740 4436.33   178.005 145.106 3.7827 136.360 2.7376 8.746872       4.669377 
1 1 1 -7  6  12 o 180.740 2.2330 7796.31   192.413 7998.44   274.839 7602.02   269.465 183.037 3.1489 178.442 3.1668 4.594727       4.465901 
1 1 1 -7  6  13 o 183.233 2.2551 8019.83   197.034 8105.57   279.783 7935.45   277.528 184.205 3.1852 182.260 3.1932 1.944168       4.510255 
1 1 1 -7  6  14 o 78.625  1.5983 1475.21   59.911  1520.47   85.570  1431.69   83.909  79.808  2.2485 77.442  2.2722 2.366112       3.196680 
1 1 1 -7  6  15 o 34.467  1.7657 283.620   29.003  287.677   41.852  279.871   40.230  34.704  2.5290 34.231  2.4646 0.4724541      3.531341 
1 1 1 -7  6  16 o 69.923  2.2635 1169.51   75.452  1207.70   107.887 1132.95   105.560 71.041  3.1848 68.805  3.2174 2.236214       4.527061 
1 1 1 -7  6  17 o 33.723  1.8222 271.717   29.156  310.204   42.118  236.302   40.402  36.018  2.4522 31.427  2.6959 4.591251       3.644379 
1 1 1 -7  6  18 o 178.358 2.2343 7632.28   190.014 7752.94   270.168 7514.16   267.296 179.755 3.1519 176.960 3.1676 2.795410       4.468597 
1 1 1 -7  6  19 o 86.331  1.6513 1785.19   67.976  1796.59   96.489  1773.96   95.780  86.605  2.3365 86.058  2.3340 0.5468140      3.302506 
1 1 1 -7  6  20 o 95.527  1.6935 2189.20   77.137  2150.26   108.569 2228.89   109.614 94.667  2.4051 96.387  2.3849 -1.720406      3.387024 
1 1 1 -7  6  21 o 93.743  1.6946 2111.24   75.736  2166.83   107.773 2057.01   106.453 94.967  2.3799 92.519  2.4129 2.447807       3.389127 
1 1 1 -7  6  22 o 40.938  1.9785 394.583   37.122  368.885   45.864  443.395   63.211  39.121  2.4586 42.755  3.1005 -3.633327      3.956944 
1 1 1 -7  6  23 o 99.058  1.7481 2376.44   82.566  2331.77   115.834 2422.58   117.720 98.109  2.4760 100.006 2.4685 -1.896843      3.496298 
1 1 1 -7  6  24 o 57.515  1.6386 805.560   44.936  811.516   63.227  799.480   63.877  57.741  2.2963 57.289  2.3382 0.4513741      3.277263 
1 1 1 -7  6  25 o 29.202  1.9954 213.256   27.768  210.867   38.503  215.846   40.084  29.052  2.7793 29.352  2.8639 -0.2996712     3.990768 
1 1 1 -7  6  26 o 56.168  2.5232 850.698   67.053  892.660   91.271  801.491   98.836  58.148  3.2916 54.187  3.8251 3.961418       5.046388 
1 1 1 -7  6  27 o 13.263  3.5246 58.082    31.345  34.312    43.122  84.711    45.641  11.294  4.7401 15.232  5.2176 -3.938004      7.049244 
1 1 1 -7  7  1  o 228.724 2.6254 12478.77  286.301 12750.11  409.126 12218.39  400.785 231.160 3.7116 226.288 3.7142 4.871506       5.250856 
1 1 1 -7  7  2  o 125.595 2.5762 3762.32   154.291 3762.32   154.291 0.0000    0.0000  125.595 2.5762 ?       ?      ?              ?        
1 1 1 -7  7  3  o 209.708 2.4582 10490.80  245.797 10641.94  350.007 10343.74  345.261 211.198 3.4754 208.218 3.4773 2.980042       4.916345 
1 1 1 -7  7  4  o 194.481 2.8539 9025.69   249.418 9027.18   432.370 9024.95   305.345 194.464 4.6627 194.499 3.2923 -0.3471375E-01 5.707839 
1 1 1 -7  7  5  o 115.556 2.1522 3219.51   111.767 3081.76   191.526 3290.65   137.633 113.651 3.5341 117.461 2.4572 -3.809662      4.304368 
1 1 1 -7  7  6  f 255.929 2.8609 15617.92  348.997 16173.81  502.012 15097.97  485.514 260.333 4.0439 251.526 4.0480 8.807541       5.721836 
1 1 1 -7  7  7  o 233.752 2.6621 13032.42  296.664 13397.83  424.626 12683.98  414.644 236.952 3.7581 230.553 3.7716 6.399673       5.324278 
1 1 1 -7  7  8  o 238.383 2.7054 13554.85  307.451 13916.12  440.434 13211.48  429.379 241.480 3.8249 235.287 3.8270 6.193130       5.410719 
1 1 1 -7  7  9  o 90.471  2.3103 1953.36   99.644  1899.34   140.843 2007.51   140.993 89.218  3.3106 91.725  3.2235 -2.507240      4.620695 
1 1 1 -7  7  10 o 286.381 3.1374 19570.11  428.270 20257.55  615.779 18926.04  596.035 291.248 4.4338 281.513 4.4401 9.734985       6.274817 
1 1 1 -7  7  11 f 88.402  2.2973 1864.90   96.822  1813.29   135.733 1918.36   138.154 87.157  3.2659 89.648  3.2318 -2.490631      4.594604 
1 1 1 -7  7  12 f 59.606  1.5788 847.670   44.868  829.476   63.153  866.214   63.757  58.959  2.2463 60.252  2.2191 -1.292095      3.157549 
1 1 1 -7  7  13 o 183.112 2.2552 8011.75   196.919 8015.88   278.524 8007.61   278.447 183.159 3.1890 183.065 3.1897 0.9465027E-01  4.510438 
1 1 1 -7  7  14 o 71.518  1.5860 1221.29   54.077  1194.90   76.544  1247.59   76.410  70.746  2.2690 72.291  2.2166 -1.545212      3.171975 
1 1 1 -7  7  15 o 19.635  2.4289 93.430    22.094  111.202   32.341  77.877    30.255  21.563  3.1452 17.708  3.7022 3.855776       4.857872 
1 1 1 -7  7  16 f 44.791  2.3583 480.992   50.307  501.817   70.575  459.481   71.728  45.783  3.2327 43.798  3.4344 1.985355       4.716511 
1 1 1 -7  7  17 o 44.911  2.0275 498.300   40.668  531.551   50.451  436.606   68.721  47.155  2.2437 42.666  3.3777 4.489006       4.055030 
1 1 1 -7  7  18 o 173.236 2.6987 7246.54   210.278 7285.89   258.155 7168.94   362.483 174.229 3.1073 172.244 4.4133 1.984665       5.397428 
1 1 1 -7  7  19 o 80.223  1.6357 1541.81   62.541  1606.79   88.988  1478.40   87.915  81.899  2.2786 78.547  2.3472 3.351448       3.271314 
1 1 1 -7  7  20 o 82.072  1.6475 1616.13   64.471  1641.34   91.199  1590.94   91.153  82.716  2.3122 81.428  2.3476 1.287605       3.295035 
1 1 1 -7  7  21 o 95.629  1.7066 2198.23   77.807  2141.85   109.262 2256.23   110.826 94.381  2.4278 96.878  2.3990 -2.496849      3.413112 
1 1 1 -7  7  22 o 71.493  1.6326 1231.36   55.653  1241.22   78.463  1221.39   78.949  71.786  2.2921 71.200  2.3253 0.5860596      3.265121 
1 1 1 -7  7  23 o 77.653  1.6689 1460.38   61.796  1445.21   87.062  1475.79   87.728  77.245  2.3636 78.062  2.3568 -0.8163452     3.337811 
1 1 1 -7  7  24 o 54.745  1.6618 731.565   43.382  729.336   61.230  733.811   61.474  54.662  2.3491 54.828  2.3513 -0.1662788     3.323678 
1 1 1 -7  7  25 o 68.415  1.6812 1158.55   54.822  1202.78   77.798  1114.93   77.266  69.752  2.3390 67.077  2.4156 2.675217       3.362459 
1 1 1 -7  7  26 o 35.355  2.7593 346.756   46.375  345.868   63.291  347.785   68.147  35.512  3.7375 35.198  4.0602 0.3134918      5.518509 
1 1 1 -7  7  27 o 11.718  3.1895 36.096    24.012  19.918    29.015  71.254    42.774  9.4673  3.9239 13.970  5.0293 -4.502362      6.378977 
1 1 1 -7  8  1  f 257.652 2.8773 15821.04  353.263 16550.39  510.716 15151.97  489.160 263.337 4.0671 251.966 4.0712 11.37100       5.754685 
1 1 1 -7  8  2  o 141.182 2.7318 4754.40   183.909 4754.40   183.909 0.0000    0.0000  141.182 2.7318 ?       ?      ?              ?        
1 1 1 -7  8  3  o 298.918 3.2458 21328.63  462.643 21489.34  656.852 21170.41  651.730 300.035 4.5911 297.801 4.5894 2.234711       6.491603 
1 1 1 -7  8  4  o 290.543 3.1677 20148.96  438.854 20307.14  623.204 19993.37  618.094 291.674 4.4808 289.412 4.4787 2.261993       6.335322 
1 1 1 -7  8  5  o 118.657 1.7683 3358.11   100.053 3370.51   141.782 3345.82   141.213 118.876 2.5012 118.439 2.5003 0.4362259      3.536604 
1 1 1 -7  8  6  f 275.241 3.0311 18077.67  397.771 18430.80  567.989 17737.79  557.231 277.878 4.2865 272.604 4.2867 5.274231       6.062159 
1 1 1 -7  8  7  f 105.148 1.6907 2636.89   84.760  2691.77   120.304 2582.80   119.439 106.234 2.3748 104.061 2.4070 2.172951       3.381357 
1 1 1 -7  8  8  o 122.025 2.1966 3534.45   120.296 3606.18   210.102 3499.47   146.727 122.927 3.5843 121.122 2.5404 1.804550       4.393268 
1 1 1 -7  8  9  o 113.486 2.1461 3092.10   109.570 3131.68   134.733 3014.82   188.288 114.579 2.4660 112.393 3.5132 2.186493       4.292257 
1 1 1 -7  8  10 o 158.105 2.0567 5955.27   154.902 6339.97   223.771 5601.33   214.643 163.001 2.8789 153.209 2.9380 9.791794       4.113408 
1 1 1 -7  8  11 o 190.126 3.2627 8641.82   295.770 8492.90   414.857 8795.77   421.793 188.460 4.6163 191.792 4.6120 -3.331497      6.525395 
1 1 1 -7  8  12 o 183.207 3.1972 8032.99   279.315 8080.96   395.669 7985.33   394.358 183.753 4.5156 182.661 4.5276 1.092224       6.394493 
1 1 1 -7  8  13 o 71.104  1.9919 1223.93   63.213  1160.85   109.508 1255.46   77.412  69.687  3.2954 72.521  2.2385 -2.834290      3.983826 
1 1 1 -7  8  14 o 56.843  2.0021 798.442   50.568  695.733   86.191  852.353   62.445  53.935  3.3513 59.751  2.1916 -5.816082      4.004293 
1 1 1 -7  8  15 o 123.157 1.8263 3622.81   107.220 3748.42   153.351 3502.68   149.970 125.246 2.5677 121.068 2.5977 4.178200       3.652556 
1 1 1 -7  8  16 o 111.488 2.4997 2979.54   132.889 3001.24   188.298 2958.00   187.570 111.894 3.5291 111.083 3.5411 0.8109894      4.999344 
1 1 1 -7  8  17 o 66.609  1.5989 1060.77   50.779  1050.53   71.207  1071.38   72.433  66.282  2.2529 66.935  2.2693 -0.6531601     3.197730 
1 1 1 -7  8  18 o 166.360 2.1481 6644.45   170.401 6713.58   241.662 6576.09   240.309 167.223 3.0306 165.497 3.0451 1.726563       4.296177 
1 1 1 -7  8  19 o 20.147  2.2337 97.801    21.431  103.690   30.345  91.939    30.273  20.759  3.0655 19.536  3.2496 1.222616       4.467364 
1 1 1 -7  8  20 o 92.966  1.6872 2074.98   74.793  2076.66   105.779 2073.31   105.769 93.004  2.3852 92.928  2.3869 0.7553101E-01  3.374331 
1 1 1 -7  8  21 o 52.293  1.9686 653.448   46.693  680.326   80.101  639.614   57.467  53.008  3.1689 51.578  2.3365 1.430668       3.937174 
1 1 1 -7  8  22 o 67.311  1.6249 1092.34   52.150  1072.50   73.529  1112.43   73.974  66.692  2.3121 67.931  2.2837 -1.239334      3.249756 
1 1 1 -7  8  23 o 69.099  2.0129 1154.72   62.785  1206.40   108.749 1128.88   76.895  69.982  3.2588 68.217  2.3639 1.764999       4.025880 
1 1 1 -7  8  24 o 42.396  1.7505 441.231   35.369  454.610   49.804  427.618   50.238  43.069  2.4251 41.723  2.5251 1.345852       3.500983 
1 1 1 -7  8  25 o 54.081  1.6994 727.158   43.821  718.365   61.407  736.282   62.553  53.755  2.3956 54.407  2.4111 -0.6518173     3.398884 
1 1 1 -7  8  26 o 22.082  3.2259 139.711   30.703  126.636   36.682  170.300   56.109  21.157  3.7744 23.007  5.2325 -1.849981      6.451791 
1 1 1 -7  9  1  o 224.480 3.6635 12025.49  392.152 12025.49  392.152 0.0000    0.0000  224.480 3.6635 ?       ?      ?              ?        
1 1 1 -7  9  2  o 192.733 3.2868 8862.72   302.068 8862.72   302.068 0.0000    0.0000  192.733 3.2868 ?       ?      ?              ?        
1 1 1 -7  9  3  o 165.606 2.1053 6542.08   166.246 6610.61   236.194 6474.79   234.034 166.465 2.9755 164.746 2.9791 1.719116       4.210546 
1 1 1 -7  9  4  o 167.147 2.1152 6664.64   168.590 6728.65   239.225 6601.49   237.627 167.945 2.9872 166.350 2.9957 1.594818       4.230492 
1 1 1 -7  9  5  o 273.868 3.7062 17968.39  456.632 18078.47  560.562 17751.27  787.262 275.200 4.2716 272.536 6.0578 2.664398       7.412395 
1 1 1 -7  9  6  o 267.519 3.6343 17155.48  437.948 17283.50  538.502 16905.41  752.637 269.078 4.1969 265.959 5.9346 3.119202       7.268625 
1 1 1 -7  9  7  o 227.038 3.6898 12308.31  399.355 12693.18  571.994 11942.28  557.820 230.500 5.2040 223.576 5.2322 6.924332       7.379583 
1 1 1 -7  9  8  o 238.931 3.8392 13611.91  436.905 14452.37  635.471 12858.48  601.668 245.910 5.4192 231.952 5.4397 13.95834       7.678453 
1 1 1 -7  9  9  o 146.764 1.9670 5137.61   137.629 5283.60   196.558 4997.19   192.772 148.809 2.7700 144.719 2.7934 4.090393       3.933960 
1 1 1 -7  9  10 o 70.758  1.5743 1194.50   53.116  1205.34   75.057  1183.63   75.178  71.080  2.2144 70.436  2.2383 0.6436005      3.148593 
1 1 1 -7  9  11 o 239.626 3.8600 13755.89  441.005 13515.96  617.938 14004.94  629.577 237.497 5.4564 241.754 5.4613 -4.256790      7.719940 
1 1 1 -7  9  12 o 94.634  1.6576 2137.48   74.793  2088.13   105.164 2188.00   106.393 93.528  2.3580 95.739  2.3305 -2.211853      3.315300 
1 1 1 -7  9  13 o 30.678  1.8292 224.777   26.759  227.300   37.947  222.281   37.740  30.850  2.5796 30.507  2.5943 0.3427563      3.658496 
1 1 1 -7  9  14 o 49.582  1.6026 588.034   37.808  545.197   53.594  630.470   53.343  47.779  2.3523 51.386  2.1770 -3.606983      3.205112 
1 1 1 -7  9  15 o 103.886 1.7126 2578.81   84.840  2569.31   119.783 2588.37   120.182 103.694 2.4225 104.078 2.4216 -0.3841019     3.425252 
1 1 1 -7  9  16 o 81.065  1.9862 1571.54   72.222  1569.05   88.238  1576.60   125.709 81.020  2.2839 81.110  3.2502 -0.8947754E-01 3.972427 
1 1 1 -7  9  17 o 34.623  1.7569 286.933   29.006  287.098   41.096  286.770   40.947  34.633  2.4885 34.613  2.4809 0.1935577E-01  3.513848 
1 1 1 -7  9  18 o 110.055 1.7658 2902.67   92.667  2880.06   130.445 2925.69   131.665 109.623 2.4954 110.487 2.4991 -0.8640823     3.531640 
1 1 1 -7  9  19 o 61.600  1.5812 909.680   46.420  947.523   65.847  872.291   65.451  62.880  2.1961 60.320  2.2755 2.559208       3.162354 
1 1 1 -7  9  20 o 16.844  2.7296 71.014    21.706  93.394    31.746  51.367    29.745  19.338  3.5743 14.350  4.1264 4.987499       5.459188 
1 1 1 -7  9  21 o 84.592  2.3823 1735.96   96.012  1676.28   132.396 1802.15   139.440 83.073  3.3422 86.110  3.3959 -3.036850      4.764681 
1 1 1 -7  9  22 o 55.621  1.6538 747.088   43.848  721.280   61.693  773.434   62.334  54.642  2.3677 56.601  2.3095 -1.958958      3.307564 
1 1 1 -7  9  23 o 61.842  2.0549 932.718   56.751  955.724   99.865  921.745   68.969  62.095  3.3727 61.589  2.3484 0.5067024      4.109726 
1 1 1 -7  9  24 o 18.073  3.0313 90.571    25.579  75.670    40.411  100.533   33.041  16.562  4.8234 19.585  3.6729 -3.023218      6.062631 
1 1 1 -7  9  25 o 46.249  2.1574 557.058   44.987  521.839   75.380  576.541   56.066  44.507  3.5518 47.991  2.4499 -3.484127      4.314777 
1 1 1 -7  9  26 o 23.727  3.4715 186.800   38.836  244.589   53.088  120.276   56.960  29.378  3.7896 18.077  5.8175 11.30144       6.942950 
1 1 1 -7  10 1  o 300.133 4.6191 21513.36  661.074 21513.36  661.074 0.0000    0.0000  300.133 4.6191 ?       ?      ?              ?        
1 1 1 -7  10 2  o 224.000 2.5823 11973.39  275.806 12158.31  392.913 11793.76  387.247 225.705 3.6507 222.296 3.6532 3.409653       5.164638 
1 1 1 -7  10 3  f 273.625 3.0209 17874.97  394.158 17854.15  557.183 17895.83  557.664 273.465 4.2728 273.784 4.2715 -0.3190613     6.041761 
1 1 1 -7  10 4  o 299.213 3.2547 21350.63  464.071 22307.08  670.494 20471.12  642.962 305.637 4.6005 292.789 4.6052 12.84802       6.509426 
1 1 1 -7  10 5  o 218.900 2.5377 11434.12  264.866 11628.85  377.144 11244.60  372.063 220.740 3.5830 217.061 3.5946 3.678329       5.075338 
1 1 1 -7  10 6  o 274.091 3.0223 17936.91  395.000 18074.06  560.963 17802.04  556.295 275.130 4.2758 273.052 4.2725 2.077881       6.044518 
1 1 1 -7  10 7  o 192.388 2.3140 8829.66   212.248 9074.41   303.210 8594.51   297.207 195.002 3.2608 189.774 3.2843 5.227600       4.628096 
1 1 1 -7  10 8  o 99.126  2.3532 2345.63   111.211 2294.59   157.302 2396.64   157.249 98.047  3.3645 100.206 3.2909 -2.158852      4.706341 
1 1 1 -7  10 9  f 158.394 2.0496 5986.38   154.781 6115.23   220.869 5862.05   216.970 160.068 2.8937 156.719 2.9033 3.349167       4.099102 
1 1 1 -7  10 10 o 126.811 1.8310 3838.19   110.716 3814.32   156.133 3862.34   157.024 126.415 2.5901 127.208 2.5886 -0.7933426     3.661903 
1 1 1 -7  10 11 o 129.003 2.6160 3978.99   160.916 3992.85   226.937 3964.97   228.208 129.230 3.6826 128.775 3.7164 0.4552612      5.231931 
1 1 1 -7  10 12 o 193.416 2.3366 8942.19   215.491 8812.26   302.852 9075.43   306.684 191.992 3.3080 194.839 3.3009 -2.846817      4.673200 
1 1 1 -7  10 13 o 151.874 2.0142 5511.99   145.870 5551.02   206.706 5473.27   205.880 152.411 2.8442 151.338 2.8529 1.072037       4.028431 
1 1 1 -7  10 14 f 207.059 2.4552 10261.57  242.385 10069.57  340.047 10459.88  345.589 205.090 3.4771 209.029 3.4671 -3.939331      4.910302 
1 1 1 -7  10 15 o 109.182 1.7422 2848.93   90.692  2784.88   127.325 2914.89   129.212 107.935 2.4738 110.428 2.4538 -2.493118      3.484379 
1 1 1 -7  10 16 o 56.479  1.5907 763.083   42.803  799.614   60.534  726.555   60.531  57.835  2.1950 55.122  2.3029 2.712727       3.181360 
1 1 1 -7  10 17 o 76.334  1.6141 1394.23   58.744  1360.14   82.573  1429.17   83.589  75.388  2.2970 77.280  2.2683 -1.892723      3.228190 
1 1 1 -7  10 18 o 74.791  1.9540 1337.73   66.303  1360.46   113.105 1325.83   81.839  75.194  3.1544 74.388  2.3072 0.8059387      3.908091 
1 1 1 -7  10 19 o 50.061  1.6230 601.175   38.740  606.063   54.578  596.211   54.996  50.268  2.2769 49.853  2.3134 0.4150162      3.245977 
1 1 1 -7  10 20 o 62.686  1.6221 943.710   48.482  926.462   68.101  961.436   69.038  62.104  2.2996 63.268  2.2883 -1.163647      3.244156 
1 1 1 -7  10 21 o 48.893  2.3895 584.869   55.357  613.905   75.433  550.982   81.492  50.282  3.1460 47.504  3.5975 2.778442       4.779101 
1 1 1 -7  10 22 o 22.199  2.2522 121.056   23.746  127.026   32.732  114.424   34.501  22.810  3.0094 21.588  3.3516 1.221815       4.504385 
1 1 1 -7  10 23 o 18.258  3.4846 90.692    31.165  80.225    46.244  99.402    42.184  17.250  5.1949 19.266  4.6458 -2.016224      6.969210 
1 1 1 -7  10 24 o 30.677  1.9933 236.370   28.971  259.065   40.328  212.167   41.647  32.304  2.6180 29.051  3.0064 3.252556       3.986521 
1 1 1 -7  10 25 o 71.079  1.7028 1270.37   57.708  1247.44   81.377  1293.57   81.849  70.410  2.4237 71.748  2.3923 -1.338631      3.405529 
1 1 1 -7  10 26 o 7.8072  2.4355 -9.6006   19.404  -38.5136  27.154  20.570    27.738  6.0109  2.9293 9.6035  3.8918 -3.592576      4.871065 
1 1 1 -7  11 1  o 196.308 3.3362 9197.77   312.300 9197.77   312.300 0.0000    0.0000  196.308 3.3362 ?       ?      ?              ?        
1 1 1 -7  11 2  o 101.413 2.3968 2453.36   115.907 2453.36   115.907 0.0000    0.0000  101.413 2.3968 ?       ?      ?              ?        
1 1 1 -7  11 3  o 87.201  2.3111 1813.82   96.102  1813.82   96.102  0.0000    0.0000  87.201  2.3111 ?       ?      ?              ?        
1 1 1 -7  11 4  o 62.576  2.2039 934.007   65.763  934.007   65.763  0.0000    0.0000  62.576  2.2039 ?       ?      ?              ?        
1 1 1 -7  11 5  o 149.343 1.9861 5320.57   141.421 5440.08   201.235 5203.94   198.787 151.000 2.7948 147.685 2.8227 3.314621       3.972206 
1 1 1 -7  11 6  o 220.134 3.1433 11718.44  312.731 12041.82  387.972 11118.55  528.417 224.594 3.6226 215.675 5.1380 8.918549       6.286685 
1 1 1 -7  11 7  o 117.469 2.1496 3277.00   113.491 3244.98   138.632 3342.06   197.617 116.622 2.4929 118.315 3.5027 -1.692268      4.299222 
1 1 1 -7  11 8  o 158.351 2.9000 5990.82   218.955 5866.77   307.526 6118.35   311.815 156.687 4.1159 160.014 4.0866 -3.326721      5.800060 
1 1 1 -7  11 9  o 71.117  1.5555 1206.63   52.744  1177.70   74.117  1236.31   75.075  70.254  2.2124 71.981  2.1872 -1.727509      3.111091 
1 1 1 -7  11 10 o 187.019 2.2788 8355.81   203.215 8467.75   288.864 8246.13   285.937 188.260 3.2178 185.779 3.2277 2.481064       4.557632 
1 1 1 -7  11 11 o 76.846  2.2340 1411.53   81.839  1419.91   114.605 1402.81   116.906 77.081  3.1180 76.611  3.2001 0.4702988      4.467938 
1 1 1 -7  11 12 o 118.353 2.5322 3345.54   142.907 3345.54   142.907 0.0000    0.0000  118.353 2.5322 ?       ?      ?              ?        
1 1 1 -7  11 13 o 164.189 2.1075 6444.60   164.988 6335.44   231.872 6556.55   234.813 162.780 2.9872 165.598 2.9736 -2.818359      4.214944 
1 1 1 -7  11 14 o 189.122 2.3075 8561.64   208.085 8446.73   292.479 8679.42   296.107 187.836 3.2654 190.407 3.2613 -2.570618      4.615029 
1 1 1 -7  11 15 o 87.378  1.6351 1824.44   68.113  1776.68   95.344  1874.23   97.340  86.210  2.3193 88.547  2.3053 -2.336708      3.270115 
1 1 1 -7  11 16 o 103.569 1.7178 2566.59   84.824  2507.24   119.259 2627.35   120.672 102.355 2.4434 104.783 2.4151 -2.427399      3.435554 
1 1 1 -7  11 17 o 107.051 1.7469 2745.24   89.165  2704.63   125.010 2787.30   127.217 106.246 2.4675 107.856 2.4735 -1.610237      3.493815 
1 1 1 -7  11 18 o 25.535  2.8729 166.013   32.758  114.231   47.136  214.384   45.557  21.240  4.7705 29.830  3.2027 -8.590700      5.745886 
1 1 1 -7  11 19 o 54.337  1.6087 708.496   41.682  715.664   59.055  701.381   58.841  54.612  2.2677 54.062  2.2825 0.5499725      3.217457 
1 1 1 -7  11 20 o 71.665  1.6249 1234.49   55.527  1220.95   78.154  1248.30   78.905  71.268  2.2997 72.063  2.2962 -0.7945023     3.249814 
1 1 1 -7  11 21 o 52.429  2.3532 671.987   58.704  702.532   81.736  639.445   84.367  53.710  3.1914 51.148  3.4591 2.561909       4.706364 
1 1 1 -7  11 22 o 10.462  2.7390 20.029    18.595  8.6540    25.406  33.152    27.288  9.0662  3.7055 11.859  4.0346 -2.792354      5.477983 
1 1 1 -7  11 23 o 21.638  3.4466 126.999   34.495  131.419   52.252  123.585   45.925  21.858  5.1054 21.418  4.6315 0.4406967      6.893186 
1 1 1 -7  11 24 o 20.982  2.4172 114.773   23.621  121.187   33.184  108.187   33.629  21.792  3.1934 20.173  3.6294 1.619005       4.834312 
1 1 1 -7  11 25 o 32.467  1.9690 272.445   30.469  278.211   42.792  266.516   43.393  32.864  2.7306 32.071  2.8375 0.7932739      3.937922 
1 1 1 -7  11 26 o 17.952  2.6812 96.965    22.191  95.515    30.349  98.632    32.528  17.921  3.6749 17.983  3.9052 -0.6231117E-01 5.362408 
1 1 1 -7  12 1  o 217.046 3.5814 11250.80  370.664 11250.80  370.664 0.0000    0.0000  217.046 3.5814 ?       ?      ?              ?        
1 1 1 -7  12 2  o 197.053 3.3378 9270.34   313.639 9270.34   313.639 0.0000    0.0000  197.053 3.3378 ?       ?      ?              ?        
1 1 1 -7  12 3  o 316.882 3.4192 24004.59  516.653 23853.55  728.726 24157.24  732.606 315.880 4.8379 317.885 4.8330 -2.005249      6.838404 
1 1 1 -7  12 4  o 325.322 3.4964 25286.09  542.207 24524.47  755.262 26096.08  778.877 320.271 4.9454 330.374 4.9440 -10.10291      6.992866 
1 1 1 -7  12 5  o 159.155 2.9060 6045.49   220.545 6045.49   220.545 0.0000    0.0000  159.155 2.9060 ?       ?      ?              ?        
1 1 1 -7  12 6  o 184.749 2.2585 8148.81   198.963 8086.98   280.748 8211.20   282.009 184.044 3.1990 185.453 3.1889 -1.408936      4.516957 
1 1 1 -7  12 7  o 101.213 2.3656 2444.53   114.171 2444.53   114.171 0.0000    0.0000  101.213 2.3656 ?       ?      ?              ?        
1 1 1 -7  12 8  o 77.608  2.2337 1438.93   82.641  1406.19   117.182 1471.31   116.566 76.728  3.2027 78.489  3.1145 -1.760391      4.467371 
1 1 1 -7  12 9  o 29.014  1.8023 201.280   24.893  213.287   35.035  189.037   35.377  29.891  2.4580 28.137  2.6366 1.753174       3.604680 
1 1 1 -7  12 10 o 99.198  1.6698 2349.27   78.987  2360.64   111.783 2337.93   111.625 99.437  2.3575 98.958  2.3655 0.4798126      3.339672 
1 1 1 -7  12 11 f 90.540  2.3137 1958.44   99.847  1881.64   139.105 2040.07   143.403 88.709  3.2885 92.370  3.2557 -3.661659      4.627478 
1 1 1 -7  12 12 o 177.211 2.2079 7508.51   186.556 7375.40   262.109 7645.18   265.586 175.618 3.1299 178.804 3.1149 -3.185684      4.415768 
1 1 1 -7  12 13 o 21.207  2.0852 108.061   20.935  122.999   29.623  93.156    29.590  22.682  2.7388 19.731  3.1449 2.951040       4.170307 
1 1 1 -7  12 14 o 63.285  1.5706 956.992   47.395  964.321   67.146  949.715   66.907  63.527  2.2166 63.043  2.2256 0.4834900      3.141111 
1 1 1 -7  12 15 o 30.641  3.6746 225.567   53.691  225.567   53.691  0.0000    0.0000  30.641  3.6746 ?       ?      ?              ?        
1 1 1 -7  12 16 o 110.767 1.7620 2937.27   93.051  2866.09   130.186 3011.61   133.049 109.395 2.4957 112.139 2.4881 -2.744209      3.524082 
1 1 1 -7  12 17 o 66.118  1.9591 1050.93   57.987  1053.49   70.796  1045.72   101.078 66.320  2.2386 65.916  3.2158 0.4047241      3.918243 
1 1 1 -7  12 18 o 90.579  3.3270 1980.56   143.700 1980.56   143.700 0.0000    0.0000  90.579  3.3270 ?       ?      ?              ?        
1 1 1 -7  12 19 o 46.973  2.0391 527.689   42.283  520.625   50.804  543.612   76.276  46.563  2.2881 47.383  3.3758 -0.8199921     4.078162 
1 1 1 -7  12 20 o 54.774  2.0102 721.269   48.729  714.312   58.734  736.636   87.287  54.493  2.2603 55.055  3.3249 -0.5621986     4.020411 
1 1 1 -7  12 21 o 26.185  2.5144 159.321   29.006  145.864   34.322  192.949   54.258  24.479  2.9403 27.891  4.0796 -3.411751      5.028747 
1 1 1 -7  12 22 o 20.325  2.4042 103.960   22.730  105.847   31.162  101.815   33.228  20.712  3.1552 19.939  3.6284 0.7728844      4.808387 
1 1 1 -7  12 23 f 41.095  2.4933 432.137   48.331  370.132   69.220  491.123   67.514  37.975  3.8226 44.214  3.2022 -6.239685      4.986581 
1 1 1 -7  12 24 o 27.421  2.1282 192.237   27.804  190.476   38.473  194.162   40.226  27.325  2.9527 27.518  3.0656 -0.1931076     4.256317 
1 1 1 -7  12 25 o 12.070  2.9246 41.944    20.631  32.007    29.237  51.799    29.115  10.966  4.1212 13.173  4.1508 -2.207417      5.849218 
1 1 1 -7  13 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -7  13 2  o 120.782 1.7945 3481.94   103.330 3384.20   145.604 3581.10   146.665 119.074 2.5643 122.491 2.5110 -3.417908      3.588975 
1 1 1 -7  13 3  o 101.487 1.6858 2457.51   81.464  2282.45   114.046 2639.89   116.405 97.795  2.4456 105.179 2.3209 -7.384171      3.371579 
1 1 1 -7  13 4  o 119.188 1.7814 3389.86   101.231 3474.46   144.158 3307.55   142.187 120.656 2.5056 117.721 2.5329 2.934929       3.562829 
1 1 1 -7  13 5  o 137.314 1.8986 4500.79   124.317 4470.80   175.151 4531.24   176.479 136.853 2.6840 137.775 2.6862 -0.9216919     3.797278 
1 1 1 -7  13 6  o 286.892 4.4526 19693.86  609.137 19693.86  609.137 0.0000    0.0000  286.892 4.4526 ?       ?      ?              ?        
1 1 1 -7  13 7  o 46.663  1.5810 519.802   35.157  496.920   49.592  542.921   49.847  45.629  2.2792 47.696  2.1916 -2.067104      3.161984 
1 1 1 -7  13 8  o 71.852  2.1920 1233.60   75.101  1230.17   106.713 1236.96   105.711 71.753  3.1189 71.952  3.0810 -0.1996002     4.384077 
1 1 1 -7  13 9  o 94.984  1.6491 2153.99   74.689  2140.25   105.753 2167.65   105.499 94.681  2.3423 95.286  2.3219 -0.6052399     3.298111 
1 1 1 -7  13 10 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -7  13 11 o 50.281  1.5790 602.519   37.810  561.702   52.299  647.210   54.726  48.500  2.2614 52.063  2.2044 -3.562874      3.158008 
1 1 1 -7  13 12 o 48.472  1.5687 561.178   36.253  573.528   51.361  548.916   51.179  49.004  2.1980 47.940  2.2388 1.064487       3.137398 
1 1 1 -7  13 13 o 67.070  1.5583 1074.72   49.837  1079.29   70.574  1070.19   70.387  67.212  2.2020 66.928  2.2055 0.2841949      3.116569 
1 1 1 -7  13 14 o 38.940  1.6263 362.583   30.195  366.994   42.554  358.111   42.852  39.179  2.2777 38.700  2.3221 0.4791222      3.252696 
1 1 1 -7  13 15 o 183.327 3.2290 8123.16   282.262 8225.58   401.210 8022.79   397.177 184.474 4.5609 182.180 4.5720 2.294235       6.457933 
1 1 1 -7  13 16 o 50.948  1.5906 621.453   38.641  616.110   54.382  626.901   54.915  50.727  2.2482 51.169  2.2506 -0.4420776     3.181136 
1 1 1 -7  13 17 o 71.235  1.5910 1216.30   54.037  1233.80   76.282  1198.67   76.559  71.752  2.2295 70.717  2.2703 1.035622       3.181982 
1 1 1 -7  13 18 o 73.493  2.2633 1304.11   79.314  1316.47   112.654 1291.97   111.686 73.839  3.1995 73.148  3.2020 0.6909866      4.526506 
1 1 1 -7  13 19 o 24.325  2.0610 142.866   23.892  141.740   33.146  144.083   34.469  24.231  2.8687 24.420  2.9600 -0.1896877     4.122048 
1 1 1 -7  13 20 o 24.780  2.0606 148.870   24.337  147.940   33.876  149.861   34.987  24.705  2.8755 24.854  2.9521 -0.1489182     4.121104 
1 1 1 -7  13 21 o 21.599  2.2454 114.555   23.092  119.010   32.253  109.870   33.075  22.050  3.0675 21.147  3.2800 0.9028873      4.490823 
1 1 1 -7  13 22 o 40.476  1.7536 399.422   33.759  361.487   46.566  441.449   49.014  38.430  2.5411 42.521  2.4173 -4.090603      3.507200 
1 1 1 -7  13 23 o 25.212  3.0064 170.683   35.109  189.773   49.513  151.378   49.791  27.008  3.8445 23.416  4.6232 3.591509       6.012872 
1 1 1 -7  13 24 f 13.237  2.9879 49.785    21.286  51.089    29.361  48.340    30.903  13.405  4.1594 13.069  4.2906 0.3360538      5.975796 
1 1 1 -7  13 25 o 20.791  2.9712 127.940   27.793  148.704   45.356  115.456   35.169  21.789  4.5138 19.792  3.8649 1.996529       5.942382 
1 1 1 -7  14 1  o 205.873 3.4548 10132.71  339.161 10132.71  339.161 0.0000    0.0000  205.873 3.4548 ?       ?      ?              ?        
1 1 1 -7  14 2  o 109.786 2.4566 2877.46   128.604 2877.46   128.604 0.0000    0.0000  109.786 2.4566 ?       ?      ?              ?        
1 1 1 -7  14 3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -7  14 4  o 179.051 3.1292 7659.57   267.176 7659.57   267.176 0.0000    0.0000  179.051 3.1292 ?       ?      ?              ?        
1 1 1 -7  14 5  o 150.649 2.8183 5420.44   202.461 5420.44   202.461 0.0000    0.0000  150.649 2.8183 ?       ?      ?              ?        
1 1 1 -7  14 6  o 138.841 2.7065 4603.76   179.185 4603.76   179.185 0.0000    0.0000  138.841 2.7065 ?       ?      ?              ?        
1 1 1 -7  14 7  o 77.420  1.9391 1448.44   67.539  1380.20   115.326 1484.07   83.323  75.991  3.1826 78.848  2.2161 -2.857254      3.878156 
1 1 1 -7  14 8  o 57.966  1.8234 781.992   48.284  735.244   59.435  872.722   82.801  55.495  2.2460 60.437  2.8731 -4.941105      3.646808 
1 1 1 -7  14 9  o 93.207  1.6429 2073.71   72.965  1963.78   102.163 2188.17   104.244 90.684  2.3625 95.730  2.2836 -5.045784      3.285797 
1 1 1 -7  14 10 f 167.757 2.1275 6728.68   170.188 6704.40   240.501 6753.03   240.863 167.454 3.0119 168.061 3.0055 -0.6072235     4.254976 
1 1 1 -7  14 11 o 62.772  2.2139 941.089   66.267  0.0000    0.0000  941.089   66.267  ?       ?      62.772  2.2139 ?              ?        
1 1 1 -7  14 12 o 61.350  1.8813 886.588   52.183  942.022   90.614  859.083   63.829  62.737  3.0290 59.964  2.2323 2.772953       3.762663 
1 1 1 -7  14 13 o 42.656  1.5811 434.964   32.141  415.283   45.243  455.018   45.669  41.680  2.2764 43.632  2.1950 -1.952499      3.162276 
1 1 1 -7  14 14 o 24.493  1.9556 144.250   22.586  118.040   31.525  171.893   32.375  22.189  2.9795 26.797  2.5337 -4.607901      3.911131 
1 1 1 -7  14 15 o 55.996  2.2336 752.628   59.421  667.813   82.498  844.068   85.660  52.703  3.2826 59.288  3.0299 -6.584682      4.467214 
1 1 1 -7  14 16 o 75.511  1.5897 1365.89   57.236  1340.76   80.465  1391.61   81.430  74.807  2.2557 76.215  2.2406 -1.407829      3.179390 
1 1 1 -7  14 17 o 40.953  1.6239 402.356   31.707  395.684   44.927  408.977   44.753  40.612  2.3199 41.293  2.2728 -0.6817207     3.247719 
1 1 1 -7  14 18 o 45.455  2.2393 499.246   48.510  505.105   69.951  493.818   67.332  45.704  3.2096 45.207  3.1235 0.4967499      4.478599 
1 1 1 -7  14 19 o 104.964 1.7489 2654.74   87.534  2637.41   123.166 2672.42   124.427 104.620 2.4688 105.308 2.4778 -0.6880646     3.497828 
1 1 1 -7  14 20 o 71.575  1.6214 1236.69   55.335  1240.26   77.957  1233.06   78.558  71.683  2.2806 71.466  2.3052 0.2176971      3.242724 
1 1 1 -7  14 21 o 28.489  1.9147 198.031   25.991  192.155   35.895  204.508   37.685  28.052  2.6834 28.927  2.7320 -0.8751736     3.829458 
1 1 1 -7  14 22 o 35.756  1.7851 314.565   30.404  319.983   42.293  308.770   43.740  36.104  2.4566 35.408  2.5905 0.6952400      3.570114 
1 1 1 -7  14 23 o 22.168  2.6721 124.109   26.841  106.389   33.148  157.846   45.739  19.956  3.6165 24.379  3.9345 -4.422432      5.344129 
1 1 1 -7  14 24 o 41.799  1.7706 443.877   35.207  414.785   47.850  478.216   51.986  40.330  2.4881 43.268  2.5196 -2.938198      3.541099 
1 1 1 -7  14 25 o 13.521  3.4771 66.831    30.310  78.875    38.289  46.618    49.602  15.018  4.7631 12.023  5.0670 2.994710       6.954193 
1 1 1 -7  15 1  o 101.361 2.3967 2453.31   115.841 2453.31   115.841 0.0000    0.0000  101.361 2.3967 ?       ?      ?              ?        
1 1 1 -7  15 2  o 126.329 2.5950 3811.58   156.323 3811.58   156.323 0.0000    0.0000  126.329 2.5950 ?       ?      ?              ?        
1 1 1 -7  15 3  o 177.471 2.2048 7516.65   186.407 7086.20   258.491 7983.06   269.067 172.181 3.1483 182.762 3.0874 -10.58025      4.409524 
1 1 1 -7  15 4  o 170.377 3.0333 6937.21   246.434 6937.21   246.434 0.0000    0.0000  170.377 3.0333 ?       ?      ?              ?        
1 1 1 -7  15 5  o 107.104 2.4134 2739.16   123.257 2739.16   123.257 0.0000    0.0000  107.104 2.4134 ?       ?      ?              ?        
1 1 1 -7  15 6  o 136.757 2.6810 4467.65   174.835 4467.65   174.835 0.0000    0.0000  136.757 2.6810 ?       ?      ?              ?        
1 1 1 -7  15 7  o 56.649  2.1773 766.064   58.701  701.130   81.481  836.129   84.640  54.153  3.1554 59.145  3.0011 -4.991875      4.354650 
1 1 1 -7  15 8  o 204.238 2.4211 9978.63   235.770 9845.00   330.996 10116.25  335.917 202.850 3.4219 205.625 3.4259 -2.774658      4.842116 
1 1 1 -7  15 9  o 120.781 1.7980 3485.44   103.551 3465.32   146.199 3505.69   146.688 120.431 2.5458 121.131 2.5396 -0.7001572     3.595900 
1 1 1 -7  15 10 o 47.154  1.5512 531.063   34.876  538.852   49.446  523.351   49.201  47.498  2.1831 46.809  2.2042 0.6889801      3.102319 
1 1 1 -7  15 11 o 123.831 1.8239 3666.11   107.696 3620.09   151.535 3713.07   153.086 123.046 2.5826 124.617 2.5762 -1.571136      3.647846 
1 1 1 -7  15 12 o 38.237  2.3122 350.481   42.155  357.497   59.826  343.564   59.408  38.619  3.2487 37.856  3.2910 0.7626991      4.624363 
1 1 1 -7  15 13 o 82.471  1.6075 1626.76   63.217  1618.68   89.225  1634.89   89.582  82.265  2.2745 82.677  2.2723 -0.4111633     3.215046 
1 1 1 -7  15 14 o 39.610  1.6208 375.454   30.609  380.961   43.711  370.156   42.877  39.894  2.2977 39.325  2.2865 0.5690422      3.241543 
1 1 1 -7  15 15 o 34.004  2.4919 283.524   39.677  330.543   54.710  231.357   57.627  37.072  3.0948 30.936  3.9064 6.136282       4.983777 
1 1 1 -7  15 16 o 104.867 1.7265 2635.63   86.260  2487.52   119.792 2795.12   124.313 101.804 2.4676 107.930 2.4154 -6.125900      3.453039 
1 1 1 -7  15 17 o 74.215  1.5954 1321.80   56.457  1302.66   79.627  1341.16   80.058  73.672  2.2666 74.758  2.2458 -1.085365      3.190774 
1 1 1 -7  15 18 o 26.576  2.5934 172.411   32.709  166.729   48.179  177.269   44.549  26.138  3.8655 27.014  3.4584 -0.8756104     5.186740 
1 1 1 -7  15 19 o 42.439  1.6719 434.483   33.823  440.295   47.421  428.465   48.256  42.736  2.3270 42.143  2.4013 0.5931015      3.343853 
1 1 1 -7  15 20 o 42.730  1.6951 442.381   34.537  435.183   48.591  449.730   49.099  42.376  2.4046 43.083  2.3899 -0.7067223     3.390289 
1 1 1 -7  15 21 o 17.347  2.6127 78.281    20.941  80.025    29.133  76.416    30.122  17.583  3.5959 17.110  3.7915 0.4726505      5.225483 
1 1 1 -7  15 22 o 23.714  2.1729 140.937   24.404  119.995   33.422  164.852   35.716  21.774  3.2189 25.654  2.9196 -3.879498      4.345769 
1 1 1 -7  15 23 o 48.844  2.0301 605.776   45.109  594.555   55.900  626.724   76.379  48.696  2.4073 48.991  3.2694 -0.2952118     4.060105 
1 1 1 -7  15 24 o 33.455  1.9015 292.713   30.293  290.777   41.735  294.870   44.041  33.414  2.6193 33.496  2.7573 -0.8164215E-01 3.803037 
1 1 1 -7  16 1  o 121.129 1.7983 3505.24   103.859 3439.77   146.575 3571.25   147.184 119.991 2.5617 122.266 2.5245 -2.275352      3.596576 
1 1 1 -7  16 2  o 41.619  1.6099 416.076   31.749  383.464   46.351  444.902   43.578  40.069  2.4259 43.168  2.1170 -3.099739      3.219736 
1 1 1 -7  16 3  o 166.812 2.1236 6644.84   168.800 6306.73   234.787 7006.60   242.857 162.420 3.0315 171.204 2.9748 -8.783630      4.247251 
1 1 1 -7  16 4  o 172.550 2.1631 7118.33   177.983 7100.33   251.686 7136.34   251.727 172.331 3.0628 172.769 3.0555 -0.4374847     4.326266 
1 1 1 -7  16 5  o 46.321  1.5715 512.453   34.701  524.641   48.962  500.152   49.188  46.875  2.1905 45.766  2.2539 1.108994       3.142954 
1 1 1 -7  16 6  o 117.254 1.7736 3281.03   99.090  3107.03   137.929 3466.63   142.449 114.041 2.5364 120.466 2.4798 -6.424225      3.547180 
1 1 1 -7  16 7  o 109.229 2.4426 2848.05   126.925 3138.35   184.373 2586.55   174.993 114.515 3.3764 103.943 3.5306 10.57173       4.885170 
1 1 1 -7  16 8  o 87.462  1.6124 1826.45   67.228  1766.21   94.100  1889.26   96.080  85.988  2.2949 88.935  2.2656 -2.946793      3.224823 
1 1 1 -7  16 9  o 70.392  1.5608 1183.85   52.382  1164.13   74.245  1203.39   73.914  69.807  2.2304 70.977  2.1839 -1.170418      3.121544 
1 1 1 -7  16 10 o 70.730  1.5592 1195.38   52.576  1162.51   74.087  1228.73   74.622  69.749  2.2275 71.711  2.1822 -1.962296      3.118330 
1 1 1 -7  16 11 o 66.488  1.5559 1056.60   49.328  1049.06   69.351  1064.33   70.177  66.248  2.1953 66.728  2.2055 -0.4795914     3.111846 
1 1 1 -7  16 12 o 94.642  2.3436 2148.93   105.734 2081.79   147.695 2219.51   151.434 93.124  3.3260 96.159  3.3026 -3.035545      4.687142 
1 1 1 -7  16 13 o 38.476  1.6265 354.425   29.831  343.105   42.176  365.757   42.198  37.858  2.3363 39.093  2.2637 -1.234539      3.253057 
1 1 1 -7  16 14 f 31.348  1.7511 235.630   26.171  239.014   36.810  232.170   37.215  31.578  2.4446 31.118  2.5079 0.4596882      3.502249 
1 1 1 -7  16 15 o 54.626  1.9058 693.733   46.766  651.539   56.498  785.556   83.346  52.133  2.2727 57.118  3.0600 -4.985340      3.811677 
1 1 1 -7  16 16 o 41.902  1.6237 420.944   32.428  406.856   45.043  436.101   46.724  41.175  2.2941 42.629  2.2985 -1.453625      3.247493 
1 1 1 -7  16 17 o 36.583  1.6751 321.915   29.203  330.071   40.959  313.483   41.648  37.061  2.3177 36.105  2.4190 0.9559555      3.350100 
1 1 1 -7  16 18 o 24.780  2.2367 138.960   25.509  108.488   31.574  196.222   43.283  21.140  3.1322 28.420  3.1938 -7.280602      4.473423 
1 1 1 -7  16 19 o 28.110  1.8449 191.734   24.688  205.130   35.021  178.500   34.809  29.102  2.5236 27.118  2.6918 1.983765       3.689760 
1 1 1 -7  16 20 o 58.902  1.9764 848.506   52.641  852.702   89.969  846.322   64.911  58.765  3.2106 59.039  2.3057 -0.2737617     3.952785 
1 1 1 -7  16 21 o 29.695  1.8412 217.449   25.984  195.827   36.444  239.805   37.058  28.150  2.7150 31.239  2.4877 -3.089235      3.682361 
1 1 1 -7  16 22 o 23.915  2.0867 145.169   23.735  156.658   33.600  133.725   33.534  24.919  2.8276 22.911  3.0694 2.007996       4.173334 
1 1 1 -7  16 23 o 45.780  1.7239 530.687   37.586  499.138   51.763  565.873   54.665  44.332  2.4486 47.227  2.4274 -2.895641      3.447881 
1 1 1 -7  16 24 o 27.895  2.5486 226.495   31.898  213.327   53.161  233.903   39.873  26.332  4.2338 29.458  2.8386 -3.125570      5.097276 
1 1 1 -7  17 1  o 116.594 2.5123 3248.91   139.679 3248.91   139.679 0.0000    0.0000  116.594 2.5123 ?       ?      ?              ?        
1 1 1 -7  17 2  o 57.771  2.2120 797.138   60.936  797.138   60.936  0.0000    0.0000  57.771  2.2120 ?       ?      ?              ?        
1 1 1 -7  17 3  o 128.501 2.6185 3946.59   160.453 3946.59   160.453 0.0000    0.0000  128.501 2.6185 ?       ?      ?              ?        
1 1 1 -7  17 4  o 102.889 2.3883 2529.10   117.176 2529.10   117.176 0.0000    0.0000  102.889 2.3883 ?       ?      ?              ?        
1 1 1 -7  17 5  f 67.221  1.5511 1079.25   49.719  1082.72   70.382  1075.78   70.245  67.329  2.1922 67.113  2.1950 0.2163544      3.102180 
1 1 1 -7  17 6  o 136.309 2.6822 4442.06   174.342 4442.06   174.342 0.0000    0.0000  136.309 2.6822 ?       ?      ?              ?        
1 1 1 -7  17 7  o 52.661  2.1948 664.362   54.816  577.024   76.497  756.542   78.589  49.089  3.2679 56.233  2.9308 -7.143379      4.389681 
1 1 1 -7  17 8  f 51.632  2.1972 636.960   54.096  0.0000    0.0000  636.960   54.096  ?       ?      51.632  2.1972 ?              ?        
1 1 1 -7  17 9  o 35.990  1.6594 309.389   28.438  333.516   40.853  286.710   39.609  37.353  2.2936 34.628  2.3988 2.724285       3.318857 
1 1 1 -7  17 10 o 126.010 1.8399 3799.83   110.549 3851.58   157.072 3749.04   155.618 126.861 2.5965 125.159 2.6075 1.702225       3.679774 
1 1 1 -7  17 11 o 41.187  2.2519 405.782   44.228  405.782   44.228  0.0000    0.0000  41.187  2.2519 ?       ?      ?              ?        
1 1 1 -7  17 12 o 56.719  2.1869 772.651   59.142  781.852   83.430  763.356   83.852  57.062  3.0661 56.377  3.1191 0.6859169      4.373794 
1 1 1 -7  17 13 o 35.737  1.6359 306.326   27.802  278.672   39.134  334.504   39.504  34.100  2.4067 37.375  2.2166 -3.274681      3.271863 
1 1 1 -7  17 14 o 33.949  1.6820 277.125   27.121  248.591   38.339  305.708   38.372  32.185  2.4980 35.713  2.2532 -3.527973      3.364077 
1 1 1 -7  17 15 o 49.730  1.5835 593.033   37.537  571.567   52.643  615.237   53.541  48.811  2.2617 50.648  2.2169 -1.836449      3.166996 
1 1 1 -7  17 16 o 46.918  1.5770 528.439   35.266  506.548   49.513  550.980   50.243  45.928  2.2608 47.909  2.1993 -1.981144      3.154037 
1 1 1 -7  17 17 o 29.718  1.8091 212.987   25.632  209.145   36.308  216.805   36.192  29.448  2.5857 29.989  2.5308 -0.5416565     3.618120 
1 1 1 -7  17 18 o 34.702  1.7109 290.970   28.306  294.728   39.812  287.128   40.252  34.935  2.3899 34.470  2.4488 0.4642944      3.421738 
1 1 1 -7  17 19 o 41.813  1.6480 423.777   32.860  423.534   46.473  424.019   46.468  41.801  2.3315 41.825  2.3299 -0.2438736E-01 3.296083 
1 1 1 -7  17 20 o 42.113  2.4150 445.103   48.238  457.424   65.570  430.568   71.217  42.868  3.2077 41.358  3.6111 1.509853       4.830041 
1 1 1 -7  17 21 o 40.634  2.1159 414.781   38.682  416.711   66.582  413.798   47.526  40.348  3.4606 40.921  2.4356 -0.5727196     4.231771 
1 1 1 -7  17 22 o 21.658  2.3019 124.017   22.971  143.700   32.672  104.778   32.301  23.671  2.8945 19.645  3.5801 4.026375       4.603807 
1 1 1 -7  17 23 o 27.061  2.0235 193.625   26.011  192.977   35.311  194.393   38.460  27.132  2.7293 26.990  2.9883 0.1422863      4.047081 
1 1 1 -7  18 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -7  18 2  o 64.366  2.2051 989.963   67.681  989.963   67.681  0.0000    0.0000  64.366  2.2051 ?       ?      ?              ?        
1 1 1 -7  18 3  o 78.986  1.5826 1491.52   59.576  1445.17   84.596  1537.13   83.915  77.764  2.2813 80.207  2.1941 -2.442825      3.165165 
1 1 1 -7  18 4  o 76.378  1.5670 1394.64   56.981  1297.59   80.177  1493.68   80.995  73.687  2.2818 79.069  2.1482 -5.382080      3.133914 
1 1 1 -7  18 5  o 46.238  2.2027 510.869   48.567  510.869   48.567  0.0000    0.0000  46.238  2.2027 ?       ?      ?              ?        
1 1 1 -7  18 6  o 78.941  2.2309 1489.33   83.977  1489.33   83.977  0.0000    0.0000  78.941  2.2309 ?       ?      ?              ?        
1 1 1 -7  18 7  o 59.286  2.1935 841.937   61.829  931.095   88.690  757.637   86.239  62.350  2.9830 56.223  3.2167 6.127491       4.386978 
1 1 1 -7  18 8  o 89.774  1.6245 1927.18   69.540  1930.11   98.214  1924.24   98.476  89.843  2.2925 89.705  2.3021 0.1377258      3.248908 
1 1 1 -7  18 9  o 50.667  2.1724 613.842   52.485  613.842   52.485  0.0000    0.0000  50.667  2.1724 ?       ?      ?              ?        
1 1 1 -7  18 10 o 121.248 1.8139 3521.05   104.875 3539.78   148.581 3502.46   148.053 121.569 2.5631 120.926 2.5675 0.6435013      3.627874 
1 1 1 -7  18 11 o 24.422  1.8821 142.758   21.870  156.752   31.599  129.891   30.298  25.573  2.5913 23.272  2.7303 2.300722       3.764196 
1 1 1 -7  18 12 o 63.277  2.2137 963.258   66.790  980.531   94.570  946.068   94.342  63.848  3.1062 62.707  3.1551 1.140785       4.427496 
1 1 1 -7  18 13 o 102.067 1.7061 2498.77   83.024  2561.41   118.052 2437.47   116.787 103.337 2.3957 100.797 2.4298 2.539772       3.412221 
1 1 1 -7  18 14 o 53.048  1.5667 674.643   39.622  693.879   56.623  656.187   55.463  53.789  2.2076 52.306  2.2237 1.483559       3.133375 
1 1 1 -7  18 15 o 31.424  1.7710 238.101   26.419  211.895   37.297  264.489   37.427  29.669  2.6363 33.178  2.3657 -3.508980      3.542070 
1 1 1 -7  18 16 o 38.102  1.6552 349.108   30.066  339.648   41.990  359.060   43.069  37.572  2.3437 38.631  2.3380 -1.059647      3.310470 
1 1 1 -7  18 17 o 49.244  1.9431 583.374   43.461  600.699   74.123  574.297   53.650  49.683  3.1287 48.806  2.3053 0.8776360      3.886255 
1 1 1 -7  18 18 o 33.652  1.7599 274.436   28.223  261.463   39.310  288.238   40.546  32.826  2.5113 34.477  2.4663 -1.650494      3.519808 
1 1 1 -7  18 19 o 39.516  1.6857 380.007   31.747  368.522   44.021  392.455   45.829  38.898  2.3733 40.134  2.3947 -1.235580      3.371495 
1 1 1 -7  18 20 o 16.548  3.3764 75.108    27.854  72.927    36.472  78.159    43.146  16.328  4.5268 16.767  5.0107 -0.4387226     6.752717 
1 1 1 -7  18 21 o 14.089  2.6603 54.399    19.140  75.390    26.954  33.051    27.183  16.762  3.4857 11.416  4.0199 5.346294       5.320698 
1 1 1 -7  18 22 o 14.199  2.8515 58.920    20.209  58.249    28.347  59.613    28.819  14.126  4.0175 14.272  4.0478 -0.1463575     5.703079 
1 1 1 -7  18 23 o 29.768  1.9906 236.938   28.138  212.226   37.987  266.980   41.885  28.028  2.8422 31.507  2.7878 -3.478590      3.981263 
1 1 1 -7  19 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -7  19 2  o 35.727  1.6433 306.130   27.917  284.708   39.946  326.582   39.031  34.497  2.4283 36.958  2.2148 -2.460411      3.286628 
1 1 1 -7  19 3  f 63.006  1.5314 948.990   46.003  949.567   65.662  948.434   64.471  63.023  2.1849 62.988  2.1465 0.3464508E-01  3.062863 
1 1 1 -7  19 4  o 65.603  1.5340 1028.96   47.982  1018.21   68.098  1039.56   67.618  65.261  2.1883 65.945  2.1503 -0.6836014     3.067945 
1 1 1 -7  19 5  o 45.750  2.1976 500.429   47.941  500.429   47.941  0.0000    0.0000  45.750  2.1976 ?       ?      ?              ?        
1 1 1 -7  19 6  f 92.383  2.3143 2041.46   101.952 2041.46   101.952 0.0000    0.0000  92.383  2.3143 ?       ?      ?              ?        
1 1 1 -7  19 7  o 69.897  2.2016 1172.02   73.377  1162.72   103.182 1181.54   104.368 69.617  3.1082 70.177  3.1189 -0.5598068     4.403194 
1 1 1 -7  19 8  o 102.624 1.6903 2520.91   82.712  2481.22   116.576 2561.13   117.374 101.809 2.4013 103.439 2.3796 -1.630157      3.380625 
1 1 1 -7  19 9  o 61.701  1.5463 910.331   45.431  844.126   63.342  980.464   65.194  59.387  2.2368 64.015  2.1357 -4.627350      3.092656 
1 1 1 -7  19 10 o 49.291  1.5558 581.853   36.549  559.531   51.625  604.284   51.750  48.339  2.2396 50.243  2.1600 -1.903542      3.111534 
1 1 1 -7  19 11 o 57.948  1.5478 804.355   42.769  795.295   60.494  813.408   60.474  57.620  2.2017 58.276  2.1762 -0.6555748     3.095691 
1 1 1 -7  19 12 f 91.180  1.6514 1993.85   71.795  1959.52   101.135 2028.73   101.937 90.386  2.3465 91.974  2.3243 -1.587585      3.302770 
1 1 1 -7  19 13 o 36.282  2.0082 310.924   32.978  335.983   57.311  298.519   40.323  37.303  3.2219 35.260  2.3982 2.042416       4.016451 
1 1 1 -7  19 14 o 85.958  2.0059 1785.52   77.637  1768.49   133.564 1794.21   95.410  85.489  3.2764 86.427  2.3151 -0.9378967     4.011783 
1 1 1 -7  19 15 o 34.695  1.6863 289.563   27.892  283.072   38.973  296.378   39.935  34.297  2.3830 35.093  2.3865 -0.7963486     3.372533 
1 1 1 -7  19 16 o 63.517  1.5940 972.110   48.267  953.953   68.524  989.990   68.000  62.919  2.2839 64.114  2.2242 -1.194839      3.187971 
1 1 1 -7  19 17 o 35.455  1.7261 304.404   29.175  302.376   40.747  306.537   41.792  35.339  2.4180 35.571  2.4638 -0.2318993     3.452169 
1 1 1 -7  19 18 o 20.953  2.1665 108.423   21.587  114.072   30.031  102.383   31.053  21.549  2.9225 20.356  3.1991 1.193094       4.333000 
1 1 1 -7  19 19 o 27.463  1.8959 185.852   24.790  172.022   34.436  200.728   35.716  26.384  2.7371 28.541  2.6243 -2.157038      3.791872 
1 1 1 -7  19 20 o 19.383  3.0023 97.789    24.829  89.883    29.216  118.349   47.113  18.444  3.4486 20.321  4.9155 -1.876842      6.004577 
1 1 1 -7  19 21 o 37.622  1.7616 358.330   31.574  365.590   44.054  350.662   45.276  38.070  2.4268 37.175  2.5541 0.8948975      3.523171 
1 1 1 -7  19 22 o 22.009  2.2171 131.831   23.174  143.345   32.700  120.213   32.847  23.118  2.9663 20.900  3.2959 2.217817       4.434197 
1 1 1 -7  20 1  o 18.385  2.3036 82.267    19.749  75.329    27.149  90.062    28.780  17.406  3.3928 19.364  3.1169 -1.957792      4.607181 
1 1 1 -7  20 2  o 53.594  2.1766 687.215   55.625  687.215   55.625  0.0000    0.0000  53.594  2.1766 ?       ?      ?              ?        
1 1 1 -7  20 3  o 39.815  1.5875 379.867   30.097  363.499   43.052  395.514   42.092  38.971  2.3167 40.660  2.1710 -1.689510      3.174926 
1 1 1 -7  20 4  o 39.547  1.5741 374.214   29.684  376.830   42.055  371.616   41.903  39.685  2.2224 39.409  2.2298 0.2759895      3.148177 
1 1 1 -7  20 5  o 38.984  2.2438 363.694   41.712  363.694   41.712  0.0000    0.0000  38.984  2.2438 ?       ?      ?              ?        
1 1 1 -7  20 6  o 12.235  2.6683 35.656    18.476  12.780    28.534  52.171    24.244  10.031  3.9874 14.439  3.5468 -4.408456      5.336541 
1 1 1 -7  20 7  o 104.141 3.4158 2610.28   169.627 0.0000    0.0000  2610.28   169.627 ?       ?      104.141 3.4158 ?              ?        
1 1 1 -7  20 8  o 127.812 2.2805 3957.70   131.218 3845.33   224.747 4015.82   161.627 126.231 3.7338 129.394 2.6195 -3.163521      4.560996 
1 1 1 -7  20 9  o 122.694 1.8193 3611.66   106.440 3596.76   149.962 3626.78   151.102 122.440 2.5685 122.948 2.5773 -0.5072021     3.638637 
1 1 1 -7  20 10 o 76.996  1.5863 1420.89   58.241  1411.22   82.338  1430.58   82.392  76.733  2.2503 77.259  2.2364 -0.5269470     3.172606 
1 1 1 -7  20 11 o 55.460  1.5592 737.799   41.196  699.353   58.146  776.547   58.374  54.001  2.2580 56.919  2.1507 -2.917683      3.118366 
1 1 1 -7  20 12 o 20.261  2.2375 100.396   21.041  113.800   30.313  87.933    29.230  21.730  2.9255 18.792  3.3864 2.937250       4.475017 
1 1 1 -7  20 13 o 42.454  2.0147 437.098   38.329  427.606   66.346  441.852   46.959  42.021  3.3111 42.887  2.2962 -0.8664894     4.029346 
1 1 1 -7  20 14 o 30.559  2.4918 228.882   36.020  245.059   49.157  210.125   52.932  31.781  3.2437 29.338  3.7836 2.443611       4.983696 
1 1 1 -7  20 15 f 36.943  1.6602 329.060   29.245  327.972   41.452  330.139   41.265  36.880  2.3571 37.005  2.3385 -0.1249084     3.320312 
1 1 1 -7  20 16 o 16.032  2.6167 65.852    19.600  65.211    27.882  66.478    27.559  15.948  3.7324 16.116  3.6685 -0.1676874     5.233464 
1 1 1 -7  20 17 o 46.705  1.6263 529.348   36.215  518.711   50.899  540.254   51.539  46.226  2.3091 47.183  2.2907 -0.9568062     3.252564 
1 1 1 -7  20 18 o 50.739  1.6140 628.427   39.032  629.489   54.424  627.303   56.011  50.801  2.2466 50.676  2.3178 0.1249657      3.227956 
1 1 1 -7  20 19 o 43.726  2.0558 481.217   40.617  475.783   69.035  484.094   50.231  43.172  3.3534 44.279  2.3790 -1.107239      4.111541 
1 1 1 -7  20 20 o 21.328  2.3358 122.799   22.393  149.648   30.910  93.142    32.486  24.300  2.6675 18.355  3.8351 5.944855       4.671611 
1 1 1 -7  20 21 o 10.029  2.7862 23.593    19.353  25.836    24.878  20.156    30.797  10.107  3.8009 9.9508  4.0749 0.1561813      5.572402 
1 1 1 -7  20 22 o 14.178  3.1086 68.241    23.036  65.045    38.394  70.038    28.795  13.491  4.7746 14.866  3.9820 -1.375103      6.217148 
1 1 1 -7  21 1  o 38.715  3.3141 361.098   61.182  361.098   61.182  0.0000    0.0000  38.715  3.3141 ?       ?      ?              ?        
1 1 1 -7  21 2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -7  21 3  o 74.230  1.5676 1319.81   55.476  1288.32   78.475  1351.27   78.436  73.341  2.2439 75.119  2.1897 -1.778336      3.135238 
1 1 1 -7  21 4  o 71.352  1.5582 1219.94   52.941  1140.88   74.615  1300.10   75.127  69.013  2.2673 73.691  2.1380 -4.677460      3.116355 
1 1 1 -7  21 5  o 80.154  2.2332 1538.85   85.356  1538.85   85.356  0.0000    0.0000  80.154  2.2332 ?       ?      ?              ?        
1 1 1 -7  21 6  o 58.501  3.0173 823.077   84.171  823.077   84.171  0.0000    0.0000  58.501  3.0173 ?       ?      ?              ?        
1 1 1 -7  21 7  o 57.937  1.8144 740.855   47.490  617.402   57.062  1019.04   85.658  50.746  2.3581 65.129  2.7581 -14.38268      3.628772 
1 1 1 -7  21 8  o 65.168  1.5546 1016.57   48.258  952.980   67.106  1084.67   69.450  63.055  2.2318 67.281  2.1647 -4.226280      3.109161 
1 1 1 -7  21 9  o 33.778  2.3467 273.739   37.798  0.0000    0.0000  273.739   37.798  ?       ?      33.778  2.3467 ?              ?        
1 1 1 -7  21 10 o 43.214  1.5957 447.575   32.841  480.360   47.207  416.827   45.717  44.751  2.2122 41.677  2.3004 3.074463       3.191478 
1 1 1 -7  21 11 f 84.768  1.6243 1725.43   65.652  1700.75   92.806  1750.14   92.887  84.157  2.3126 85.379  2.2815 -1.221344      3.248624 
1 1 1 -7  21 12 o 100.652 1.7029 2436.53   81.733  2444.99   115.715 2428.10   115.462 100.827 2.4068 100.477 2.4099 0.3498688      3.405866 
1 1 1 -7  21 13 o 45.237  2.2593 496.405   48.697  501.607   70.423  491.639   67.411  45.450  3.2494 45.023  3.1398 0.4268417      4.518513 
1 1 1 -7  21 14 o 25.337  2.9024 161.143   33.974  165.822   45.674  155.346   50.831  26.003  3.6835 24.670  4.4863 1.333920       5.804714 
1 1 1 -7  21 15 o 41.961  1.6259 425.557   32.528  435.533   46.304  415.838   45.704  42.449  2.2875 41.473  2.3110 0.9766846      3.251742 
1 1 1 -7  21 16 o 34.796  1.7051 294.412   28.282  301.488   39.872  287.247   40.122  35.227  2.3736 34.365  2.4484 0.8625641      3.410118 
1 1 1 -7  21 17 o 45.464  1.9491 501.434   40.182  484.220   49.337  535.343   69.247  44.537  2.3231 46.390  3.1303 -1.853100      3.898200 
1 1 1 -7  21 18 o 21.657  2.1843 121.100   21.469  147.355   30.158  94.120    30.571  24.376  2.5945 18.938  3.5146 5.437267       4.368538 
1 1 1 -7  21 19 o 36.328  2.5085 348.841   43.160  315.443   62.169  379.914   59.965  34.400  3.7900 38.255  3.2872 -3.855602      5.016908 
1 1 1 -7  21 20 o 21.847  2.2814 129.320   22.600  99.467    31.717  160.111   32.211  18.815  3.6670 24.880  2.7150 -6.065321      4.562727 
1 1 1 -7  21 21 o 8.4860  2.4984 12.764    16.662  12.235    22.355  13.426    24.991  8.3086  3.4440 8.6633  3.6204 -0.3546448     4.996847 
1 1 1 -7  22 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -7  22 2  o 30.675  2.4385 225.849   35.669  225.849   35.669  0.0000    0.0000  30.675  2.4385 ?       ?      ?              ?        
1 1 1 -7  22 3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -7  22 4  o 77.428  1.5870 1438.59   58.516  1351.94   82.725  1525.36   82.783  75.079  2.3107 79.776  2.1761 -4.696877      3.174060 
1 1 1 -7  22 5  o 47.969  1.5397 551.415   35.214  559.542   50.312  543.610   49.302  48.315  2.1838 47.623  2.1710 0.6913033      3.079346 
1 1 1 -7  22 6  o 37.152  3.1735 395.190   42.856  73.291    58.390  771.099   63.099  17.612  5.9022 56.691  2.3341 -39.07910      6.346943 
1 1 1 -7  22 7  o 21.063  3.8407 110.836   37.153  110.836   37.153  0.0000    0.0000  21.063  3.8407 ?       ?      ?              ?        
1 1 1 -7  22 8  o 11.915  2.7847 26.886    19.669  54.587    30.326  6.7713    25.842  14.763  4.1403 9.0680  3.7252 5.694621       5.569499 
1 1 1 -7  22 9  f 72.656  1.9376 1274.55   63.475  1261.23   108.891 1281.41   78.120  72.248  3.1607 73.064  2.2422 -0.8165588     3.875247 
1 1 1 -7  22 10 o 45.324  2.2291 493.355   48.177  0.0000    0.0000  493.355   48.177  ?       ?      45.324  2.2291 ?              ?        
1 1 1 -7  22 11 o 20.340  2.1919 102.346   20.530  86.520    29.238  117.737   28.833  18.593  3.4239 22.087  2.7376 -3.493584      4.383758 
1 1 1 -7  22 12 o 30.608  1.7981 227.554   25.994  192.317   36.830  262.530   36.693  28.203  2.7386 33.014  2.3307 -4.811888      3.596157 
1 1 1 -7  22 13 o 50.210  2.2701 614.979   54.335  614.630   77.767  615.313   75.948  50.182  3.2499 50.238  3.1703 -0.5597687E-01 4.540114 
1 1 1 -7  22 14 o 44.858  2.4141 505.070   50.472  594.549   69.311  404.064   73.640  49.352  2.9452 40.364  3.8260 8.988438       4.828283 
1 1 1 -7  22 15 o 58.074  1.5828 818.047   43.827  830.809   61.977  805.282   61.983  58.535  2.2204 57.613  2.2562 0.9219208      3.165540 
1 1 1 -7  22 16 o 34.783  1.7165 295.841   28.446  279.432   39.768  313.034   40.707  33.780  2.4688 35.785  2.3855 -2.004723      3.433014 
1 1 1 -7  22 17 o 43.407  1.6376 463.296   33.891  451.684   47.656  475.178   48.207  42.847  2.3324 43.967  2.2993 -1.119324      3.275243 
1 1 1 -7  22 18 o 30.091  1.8536 227.851   26.541  232.167   36.625  223.078   38.516  30.449  2.5225 29.733  2.7166 0.7155323      3.707128 
1 1 1 -7  22 19 o 7.2938  2.3873 -16.3162  19.924  -30.4840  30.376  -5.6190   26.395  6.9262  3.3042 7.6614  3.4467 -0.7351594     4.774632 
1 1 1 -7  22 20 o 17.366  2.5114 87.294    20.097  79.811    28.292  94.915    28.551  16.468  3.6938 18.264  3.4036 -1.795549      5.022808 
1 1 1 -7  23 1  o 48.053  1.6229 557.059   36.987  586.784   50.655  523.110   54.134  49.454  2.1480 46.652  2.4334 2.801647       3.245865 
1 1 1 -7  23 2  o 55.103  1.5719 726.300   41.231  674.970   56.564  784.496   60.228  53.030  2.2368 57.176  2.2091 -4.145565      3.143787 
1 1 1 -7  23 3  o 24.210  2.7542 141.148   31.796  141.148   31.796  0.0000    0.0000  24.210  2.7542 ?       ?      ?              ?        
1 1 1 -7  23 4  o 36.315  1.6436 316.373   28.440  323.961   41.178  309.452   39.327  36.728  2.3512 35.902  2.2972 0.8259697      3.287130 
1 1 1 -7  23 5  o 59.885  1.5579 860.708   44.479  849.990   63.187  871.235   62.623  59.511  2.2266 60.258  2.1794 -0.7474899     3.115725 
1 1 1 -7  23 6  o 49.523  2.1389 592.379   50.182  507.188   69.814  683.444   72.181  45.802  3.1965 53.245  2.8429 -7.443169      4.277842 
1 1 1 -7  23 7  o 82.949  1.6091 1651.12   63.548  1525.24   88.476  1785.26   91.332  79.672  2.3288 86.226  2.2213 -6.554199      3.218298 
1 1 1 -7  23 8  o 37.036  2.0260 335.621   33.371  344.136   40.762  318.314   58.112  37.845  2.2587 36.227  3.3640 1.617607       4.051926 
1 1 1 -7  23 9  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -7  23 10 o 14.245  2.5818 51.544    17.635  54.710    24.369  48.062    25.554  14.695  3.5233 13.796  3.7749 0.8993130      5.163684 
1 1 1 -7  23 11 o 10.811  2.5284 24.550    16.269  7.9557    22.572  42.489    23.469  8.6398  3.5075 12.983  3.6427 -4.343157      5.056803 
1 1 1 -7  23 12 o 38.933  1.6351 366.361   30.272  332.053   42.433  401.920   43.200  37.056  2.4014 40.810  2.2199 -3.754169      3.270296 
1 1 1 -7  23 13 o 65.727  1.5860 1045.36   49.709  1042.87   70.223  1047.87   70.377  65.648  2.2432 65.805  2.2428 -0.1575775     3.172093 
1 1 1 -7  23 14 o 24.614  2.9886 152.548   33.009  58.964    43.046  286.122   51.427  15.206  5.0674 34.023  3.1698 -18.81753      5.977166 
1 1 1 -7  23 15 o 46.104  1.6165 518.861   35.521  496.560   49.808  541.942   50.672  45.082  2.3170 47.127  2.2549 -2.045120      3.233073 
1 1 1 -7  23 16 o 56.215  1.6135 777.236   43.206  818.891   61.204  735.854   61.003  57.761  2.2221 54.669  2.3401 3.091953       3.226985 
1 1 1 -7  23 17 o 31.782  1.7644 253.040   26.686  267.802   37.476  237.854   38.009  32.781  2.3974 30.783  2.5894 1.998014       3.528838 
1 1 1 -7  23 18 o 33.255  1.7983 281.636   28.507  271.121   39.921  292.576   40.720  32.602  2.5679 33.909  2.5183 -1.307812      3.596653 
1 1 1 -7  23 19 o 14.674  4.6341 70.271    36.274  0.0000    0.0000  70.271    36.274  ?       ?      14.674  4.6341 ?              ?        
1 1 1 -7  24 1  o 39.480  1.9587 373.929   34.678  368.986   42.259  384.121   60.679  39.168  2.2626 39.791  3.1979 -0.6231499     3.917390 
1 1 1 -7  24 2  o 54.278  2.2051 708.084   57.074  708.084   57.074  0.0000    0.0000  54.278  2.2051 ?       ?      ?              ?        
1 1 1 -7  24 3  o 71.307  1.5869 1221.15   53.931  1187.06   74.806  1258.04   77.824  70.275  2.2323 72.339  2.2561 -2.063980      3.173818 
1 1 1 -7  24 4  o 71.597  2.2267 1232.10   76.020  1232.10   76.020  0.0000    0.0000  71.597  2.2267 ?       ?      ?              ?        
1 1 1 -7  24 5  o 61.635  1.5641 913.443   45.945  879.390   64.998  947.448   64.952  60.477  2.2539 62.793  2.1692 -2.315971      3.128175 
1 1 1 -7  24 6  o 35.538  2.2247 305.924   37.285  248.844   51.377  369.433   54.193  31.996  3.3674 39.080  2.9081 -7.084364      4.449309 
1 1 1 -7  24 7  o 71.934  2.2161 1244.73   76.015  1244.73   76.015  0.0000    0.0000  71.934  2.2161 ?       ?      ?              ?        
1 1 1 -7  24 8  o 28.442  1.7511 196.757   23.505  166.319   33.493  226.296   32.995  26.228  2.6780 30.656  2.2571 -4.427279      3.502296 
1 1 1 -7  24 9  o 40.679  1.5897 398.836   30.836  397.396   43.364  400.308   43.858  40.607  2.2395 40.752  2.2570 -0.1450729     3.179473 
1 1 1 -7  24 10 o 35.448  1.6246 303.542   27.453  310.879   38.708  296.117   38.940  35.886  2.2620 35.010  2.3325 0.8760414      3.249177 
1 1 1 -7  24 11 o 16.906  2.3636 72.547    18.378  73.575    25.935  71.510    26.047  17.037  3.3116 16.775  3.3732 0.2620716      4.727115 
1 1 1 -7  24 12 o 29.844  1.7275 216.509   24.581  213.270   34.467  219.861   35.066  29.617  2.4405 30.070  2.4455 -0.4529495     3.454938 
1 1 1 -7  24 13 o 19.470  2.0948 93.612    19.392  102.615   27.646  84.892    27.208  20.419  2.8394 18.520  3.0807 1.898108       4.189673 
1 1 1 -7  24 14 o 76.185  2.3413 1458.58   85.044  1488.85   121.566 1429.56   119.016 76.957  3.3127 75.413  3.3096 1.544144       4.682659 
1 1 1 -7  24 15 o 26.881  1.8576 179.769   23.752  164.104   33.278  196.037   33.911  25.646  2.7211 28.116  2.5294 -2.469423      3.715150 
1 1 1 -7  24 16 o 19.286  2.2483 97.205    20.140  88.483    28.554  105.840   28.411  18.198  3.4160 20.375  2.9242 -2.176907      4.496660 
1 1 1 -7  24 17 o 24.276  1.9418 151.819   22.390  168.811   32.060  135.641   31.282  25.685  2.6176 22.867  2.8688 2.817762       3.883512 
1 1 1 -7  24 18 o 10.057  2.5276 26.503    16.318  39.458    21.916  10.386    24.445  11.660  3.5895 8.4544  3.5597 3.205494       5.055296 
1 1 1 -7  25 1  o 26.099  1.9289 166.220   23.753  173.854   31.848  156.651   35.659  26.815  2.4907 25.384  2.9461 1.431511       3.857815 
1 1 1 -7  25 2  o 33.880  1.7512 274.854   28.161  250.008   37.732  306.098   42.312  32.170  2.4597 35.590  2.4932 -3.419907      3.502306 
1 1 1 -7  25 3  o 50.460  1.5810 614.194   38.001  630.844   53.003  596.581   54.512  51.180  2.1718 49.741  2.2983 1.439110       3.162078 
1 1 1 -7  25 4  o 46.730  1.5876 526.286   35.376  520.729   49.995  531.857   50.064  46.480  2.2557 46.979  2.2348 -0.4986839     3.175265 
1 1 1 -7  25 5  o 33.123  2.0266 253.434   30.778  222.919   37.779  313.661   53.074  30.351  2.6103 35.894  3.1008 -5.542839      4.053267 
1 1 1 -7  25 6  o 20.203  2.8707 104.053   26.603  102.292   35.972  106.179   39.523  20.053  3.9023 20.352  4.2114 -0.2990360     5.741385 
1 1 1 -7  25 7  o 22.217  2.4935 129.428   23.932  145.159   30.138  102.576   39.374  24.477  2.5821 19.958  4.2666 4.518944       4.987083 
1 1 1 -7  25 8  o 23.854  1.8301 137.948   20.807  143.874   29.888  132.376   28.984  24.353  2.5737 23.355  2.6025 0.9978676      3.660199 
1 1 1 -7  25 9  o 17.040  2.3464 72.521    18.610  55.713    25.514  91.630    27.205  14.721  3.6522 19.360  2.9469 -4.639031      4.692831 
1 1 1 -7  25 10 o 8.0797  2.3208 5.1905    14.245  -2.9450   19.196  15.162    21.252  6.9930  3.0517 9.1664  3.4975 -2.173339      4.641679 
1 1 1 -7  25 11 o 9.3941  2.4906 17.232    15.091  18.620    21.495  15.884    21.192  9.5739  3.5462 9.2143  3.4981 0.3596048      4.981220 
1 1 1 -7  25 12 o 21.679  1.9403 116.022   19.959  130.579   28.516  102.042   27.945  23.052  2.5942 20.307  2.8859 2.745510       3.880509 
1 1 1 -7  25 13 o 19.753  2.0061 97.181    18.888  96.122    26.998  98.196    26.433  19.633  2.8838 19.872  2.7894 -0.2387199     4.012111 
1 1 1 -7  25 14 o 23.845  2.9513 145.546   32.062  204.180   51.970  109.517   40.738  27.844  3.9141 19.847  4.4182 7.997627       5.902637 
1 1 1 -7  25 15 f 30.542  1.7510 234.513   25.413  212.115   35.795  257.278   36.086  28.998  2.5886 32.086  2.3585 -3.087975      3.501923 
1 1 1 -7  25 16 o 10.034  2.5891 24.452    16.431  33.633    23.550  15.744    22.935  11.091  3.7482 8.9778  3.5729 2.113324       5.178253 
1 1 1 -7  25 17 o 9.7616  2.5374 24.761    15.674  30.904    22.346  18.811    21.991  10.489  3.6477 9.0347  3.5282 1.453835       5.074838 
1 1 1 -7  26 1  o 20.411  2.2697 107.674   20.578  121.495   26.764  87.692    32.181  22.355  2.5107 18.466  3.7818 3.888346       4.539345 
1 1 1 -7  26 2  o 11.512  2.5458 32.993    16.833  47.067    21.419  10.259    27.222  13.564  3.3348 9.4600  3.8475 4.104444       5.091595 
1 1 1 -7  26 3  o 36.397  1.6620 319.548   28.778  298.798   39.132  343.990   42.470  35.120  2.3367 37.675  2.3640 -2.555374      3.323958 
1 1 1 -7  26 4  o 35.698  1.6897 308.595   28.734  301.521   39.590  316.469   41.768  35.275  2.3537 36.121  2.4250 -0.8459930     3.379376 
1 1 1 -7  26 5  f 18.409  2.1893 84.785    18.623  72.392    26.330  97.192    26.344  16.858  3.3930 19.961  2.7677 -3.103487      4.378637 
1 1 1 -7  26 6  o 17.220  2.7833 71.853    23.988  35.227    31.751  120.557   36.614  12.369  4.3455 22.071  3.4790 -9.701320      5.566561 
1 1 1 -7  26 7  f 20.300  2.0386 104.276   18.787  83.956    27.480  122.107   25.742  18.186  3.2899 22.414  2.4085 -4.227539      4.077259 
1 1 1 -7  26 8  o 60.842  2.1845 897.944   63.379  897.944   63.379  0.0000    0.0000  60.842  2.1845 ?       ?      ?              ?        
1 1 1 -7  26 9  f 20.934  1.9438 107.716   19.395  111.211   27.406  104.210   27.452  21.285  2.7002 20.583  2.7969 0.7024078      3.887651 
1 1 1 -7  26 10 o 26.829  1.7615 176.725   22.504  185.955   31.677  167.320   31.976  27.561  2.4103 26.097  2.5695 1.463818       3.523008 
1 1 1 -7  26 11 o 12.022  2.3080 35.360    15.509  8.8006    21.741  62.879    22.131  8.4361  3.4356 15.608  3.0829 -7.172013      4.615992 
1 1 1 -7  26 12 o 10.915  2.5590 29.773    15.652  24.234    21.864  35.597    22.418  10.148  3.6018 11.681  3.6361 -1.533307      5.118003 
1 1 1 -7  26 13 o 9.7004  2.4378 20.828    14.725  9.9743    20.447  32.523    21.225  8.2664  3.3444 11.134  3.5478 -2.867908      4.875648 
1 1 1 -7  26 14 o 8.3717  2.4511 7.5729    15.208  2.8336    18.616  17.082    26.370  7.2046  3.0729 9.5387  3.8195 -2.334032      4.902169 
1 1 1 -7  26 15 o 19.498  2.2500 102.546   20.457  96.807    28.851  108.349   29.010  18.747  3.3503 20.250  3.0043 -1.502815      4.500084 
1 1 1 -7  26 16 o 16.723  2.4459 80.952    18.812  86.108    25.709  75.010    27.599  17.528  3.1936 15.917  3.7055 1.611321       4.891803 
1 1 1 -7  27 1  o 21.454  2.2968 114.105   21.780  70.338    28.762  172.938   33.347  16.378  3.7620 26.530  2.6359 -10.15271      4.593549 
1 1 1 -7  27 2  o 9.0534  2.5120 10.943    15.552  4.0704    19.589  22.658    25.577  7.6830  3.2075 10.424  3.8669 -2.740997      5.024063 
1 1 1 -7  27 3  o 18.581  2.2541 86.462    19.298  83.806    25.297  90.159    29.847  18.435  2.8776 18.726  3.4704 -0.2905827     4.508241 
1 1 1 -7  27 4  o 21.839  1.9755 118.088   20.381  123.690   27.465  111.223   30.405  22.473  2.5629 21.205  3.0069 1.268093       3.950938 
1 1 1 -7  27 5  o 9.0091  2.3849 15.100    14.448  24.053    18.791  2.1539    22.595  10.024  3.3483 7.9942  3.3970 2.029649       4.769754 
1 1 1 -7  27 6  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -7  27 7  f 35.595  2.0798 305.494   32.154  336.569   60.412  293.211   37.981  36.551  3.4661 34.639  2.2994 1.911716       4.159501 
1 1 1 -7  27 8  o 12.377  2.4437 39.966    14.975  40.495    21.068  39.426    21.291  12.455  3.4356 12.298  3.4761 0.1566267      4.887435 
1 1 1 -7  27 9  o 14.769  2.2753 56.787    15.572  62.637    22.583  51.484    21.503  15.526  3.1578 14.012  3.2767 1.513601       4.550641 
1 1 1 -7  27 10 o 28.260  1.7378 199.748   22.862  252.024   32.721  149.887   31.956  32.037  2.1419 24.483  2.7373 7.554308       3.475669 
1 1 1 -7  27 11 f 9.4040  2.3077 20.136    13.332  30.922    18.565  8.6486    19.159  10.855  3.2965 7.9526  3.2304 2.902778       4.615449 
1 1 1 -7  27 12 o 16.701  2.2361 73.960    17.304  89.629    24.654  58.748    24.292  18.759  2.7562 14.643  3.5220 4.115866       4.472286 
1 1 1 -7  27 13 o 48.624  1.5978 595.046   37.032  616.105   52.524  574.229   52.221  49.519  2.2243 47.729  2.2945 1.790413       3.195662 
1 1 1 -7  27 14 o 13.143  2.5797 50.315    16.764  52.772    23.128  47.595    24.335  13.538  3.5419 12.748  3.7517 0.7901802      5.159488 
1 1 1 -7  27 15 o 23.003  2.7340 158.349   26.477  153.590   47.265  160.525   31.963  21.531  4.7327 24.475  2.7387 -2.944424      5.467933 
1 1 1 -7  28 1  o 17.968  2.4243 84.111    19.941  76.109    26.781  94.070    29.874  16.998  3.4226 18.939  3.4345 -1.940804      4.848692 
1 1 1 -7  28 2  o 7.6679  2.2934 3.0861    14.231  1.3626    18.485  5.5937    22.297  7.1631  3.0588 8.1727  3.4179 -1.009542      4.586777 
1 1 1 -7  28 3  o 11.399  2.5918 33.095    15.868  32.176    20.938  34.335    24.321  11.194  3.5189 11.603  3.8062 -0.4091654     5.183593 
1 1 1 -7  28 4  o 17.463  3.1087 87.206    26.685  57.647    40.865  109.180   35.234  14.624  4.9374 20.302  3.7785 -5.678619      6.217301 
1 1 1 -7  28 5  o 10.826  2.9659 23.440    21.779  23.864    32.247  23.084    29.533  10.979  4.2767 10.673  4.1106 0.3064480      5.931880 
1 1 1 -7  28 6  o 21.596  2.5706 121.165   25.797  106.688   35.208  137.946   37.906  19.986  3.8339 23.207  3.4254 -3.221039      5.141208 
1 1 1 -7  28 7  o 7.8042  2.2362 8.5169    12.391  9.9871    15.001  5.3596    21.983  7.5376  2.9222 8.0709  3.3857 -0.5333056     4.472375 
1 1 1 -7  28 8  o 28.923  2.5236 213.548   34.409  262.402   52.967  177.876   45.260  31.775  3.4958 26.070  3.6407 5.704569       5.047293 
1 1 1 -7  28 9  o 12.332  2.3063 41.264    14.027  31.419    20.495  49.938    19.238  10.929  3.4868 13.735  3.0196 -2.806322      4.612506 
1 1 1 -7  28 10 o 6.4532  1.9845 -0.5552   11.405  0.4185    15.986  -1.5645   16.276  6.5209  2.8155 6.3855  2.7976 0.1354241      3.969069 
1 1 1 -7  28 11 o 13.993  2.3907 54.571    15.874  46.169    22.819  62.451    22.098  12.819  3.5901 15.167  3.1581 -2.347777      4.781429 
1 1 1 -7  28 12 o 27.445  1.7428 193.487   22.807  194.676   32.411  192.322   32.099  27.524  2.4694 27.365  2.4599 0.1593056      3.485539 
1 1 1 -7  28 13 o 18.501  2.2344 95.907    18.871  114.924   26.450  76.190    26.932  20.859  2.6592 16.143  3.5914 4.716621       4.468730 
1 1 1 -7  29 1  o 16.727  2.4300 75.403    18.726  63.483    25.542  89.258    27.536  15.188  3.5844 18.266  3.2821 -3.077432      4.860058 
1 1 1 -7  29 2  o 10.280  2.5113 19.434    16.225  0.8555    20.843  48.004    25.847  7.4097  3.2070 13.150  3.8655 -5.740191      5.022636 
1 1 1 -7  29 3  o 11.014  3.0065 26.246    22.448  36.727    33.551  17.752    30.205  12.000  4.4334 10.028  4.0621 1.972886       6.012966 
1 1 1 -7  29 4  o 13.601  2.7338 49.550    17.281  47.352    20.352  55.229    32.711  13.261  3.2450 13.940  4.4004 -0.6793871     5.467528 
1 1 1 -7  29 5  o 11.445  2.4361 35.048    14.337  32.533    19.368  38.099    21.326  11.037  3.3705 11.853  3.5184 -0.8155766     4.872293 
1 1 1 -7  29 6  o 12.041  2.3085 39.162    13.520  38.456    18.053  40.063    20.401  11.953  3.1302 12.129  3.3938 -0.1763239     4.616946 
1 1 1 -7  29 7  o 12.561  2.8131 40.717    17.939  32.952    21.704  57.460    31.871  11.061  3.5940 14.062  4.3286 -3.000263      5.626212 
1 1 1 -7  29 8  o 29.742  1.6348 223.164   23.089  199.014   32.388  248.124   32.926  28.025  2.4235 31.460  2.1948 -3.434933      3.269672 
1 1 1 -7  29 9  o 21.180  2.8881 128.745   27.882  142.408   42.862  118.722   36.711  22.024  4.2352 20.336  3.9279 1.687737       5.776273 
1 1 1 -7  29 10 o 7.7060  2.1214 11.581    11.280  16.147    16.532  7.6023    15.431  8.3171  3.1042 7.0949  2.8924 1.222182       4.242896 
1 1 1 -7  29 11 o 28.563  1.7106 211.696   22.942  260.035   33.342  168.230   31.617  31.867  2.1942 25.259  2.6250 6.607761       3.421231 
1 1 1 -7  29 12 o 13.755  5.0360 70.830    43.144  70.830    43.144  0.0000    0.0000  13.755  5.0360 ?       ?      ?              ?        
1 1 1 -7  30 1  o 12.098  2.4940 41.647    15.831  55.341    22.576  28.399    22.206  13.948  3.4204 10.247  3.6306 3.701921       4.987978 
1 1 1 -7  30 2  o 10.861  2.8015 27.895    17.264  46.464    32.960  20.875    20.267  12.478  4.4230 9.2434  3.4395 3.235020       5.603001 
1 1 1 -7  30 3  o 12.531  2.5934 46.799    16.230  51.180    19.229  35.946    30.264  13.670  3.0295 11.391  4.2102 2.279045       5.186840 
1 1 1 -7  30 4  o 8.3715  2.1457 16.096    12.078  25.523    15.031  -1.0807   20.290  9.7216  2.9694 7.0215  3.0983 2.700035       4.291454 
1 1 1 -7  30 5  o 7.7639  2.1609 11.692    11.811  15.917    14.671  3.9094    19.912  8.1445  2.9436 7.3833  3.1643 0.7611928      4.321765 
1 1 1 -7  30 6  o 9.2312  2.0638 16.689    11.580  -0.0490   14.911  42.119    18.380  6.1749  2.6923 12.287  3.1286 -6.112516      4.127550 
1 1 1 -7  30 7  o 14.918  2.4470 69.203    18.303  91.823    23.607  35.117    28.980  18.717  2.6450 11.118  4.1178 7.598764       4.894093 
1 1 1 -7  30 8  o 17.179  2.0371 80.322    15.925  59.718    22.028  102.882   23.050  14.467  3.2700 19.890  2.4303 -5.422889      4.074170 
1 1 1 -7  30 9  o 35.303  1.5972 322.941   26.786  356.827   38.216  290.219   37.554  37.255  2.1512 33.351  2.3614 3.903946       3.194387 
1 1 1 -6  0  1  o 26.367  2.6394 175.285   31.026  195.868   44.874  156.434   42.944  28.017  3.5078 24.717  3.9448 -0.000000      0.000000 
1 1 1 -6  0  2  f 238.518 3.8312 13586.15  434.954 14230.29  627.610 12990.87  603.342 243.962 5.4009 233.075 5.4353 -0.000000      0.000000 
1 1 1 -6  0  3  o 157.387 2.8702 5917.99   214.999 6139.58   308.544 5708.84   299.756 160.257 4.0434 154.518 4.0746 -0.000000      0.000000 
1 1 1 -6  0  4  o 178.728 3.1103 7635.77   264.698 7504.08   372.187 7770.54   376.529 177.165 4.4118 180.291 4.3855 -0.000000      0.000000 
1 1 1 -6  0  5  o 15.415  3.4821 73.645    23.773  51.505    34.035  94.737    33.221  12.217  5.4772 18.613  4.3011 -0.000000      0.000000 
1 1 1 -6  0  6  o 256.200 4.0404 15692.42  493.051 15651.65  697.280 15733.18  697.279 255.866 5.7214 256.534 5.7064 -0.000000      0.000000 
1 1 1 -6  0  7  o 155.380 2.8534 5770.81   211.091 5826.54   299.619 5715.88   297.448 156.127 4.0306 154.633 4.0402 -0.000000      0.000000 
1 1 1 -6  0  8  o 33.323  2.3133 272.401   35.939  266.865   50.659  278.010   50.993  32.964  3.2986 33.681  3.2441 -0.000000      0.000000 
1 1 1 -6  0  9  o 189.225 3.2322 8557.06   291.262 8509.52   411.310 8604.89   412.506 188.697 4.5772 189.754 4.5648 -0.000000      0.000000 
1 1 1 -6  0  10 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -6  0  11 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -6  0  12 o 275.616 4.3079 18146.89  565.305 17523.83  786.516 18812.73  813.068 270.718 6.0997 280.513 6.0849 -0.000000      0.000000 
1 1 1 -6  0  13 o 225.138 3.6799 12116.93  394.540 11897.29  553.345 12344.07  562.701 223.059 5.2087 227.217 5.1996 -0.000000      0.000000 
1 1 1 -6  0  14 o 85.087  2.3027 1732.08   92.921  1583.11   128.741 1894.09   134.253 81.247  3.3358 88.927  3.1752 -0.000000      0.000000 
1 1 1 -6  0  15 o 58.929  2.2490 835.515   62.749  802.573   87.576  870.267   89.951  57.721  3.2044 60.136  3.1567 -0.000000      0.000000 
1 1 1 -6  0  16 o 36.759  2.5687 331.727   43.979  315.117   61.184  349.484   63.260  35.768  3.6763 37.751  3.5886 -0.000000      0.000000 
1 1 1 -6  0  17 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -6  0  18 o 90.197  2.3456 1950.75   100.524 1874.55   139.854 2032.21   144.589 88.366  3.3297 92.027  3.3045 -0.000000      0.000000 
1 1 1 -6  0  19 f 53.650  2.2736 696.692   57.601  713.607   79.984  678.468   83.020  54.359  3.1089 52.942  3.3184 -0.000000      0.000000 
1 1 1 -6  0  20 f 38.059  2.5231 352.799   44.598  310.724   59.933  405.008   66.761  35.455  3.6323 40.662  3.5029 -0.000000      0.000000 
1 1 1 -6  0  21 o 95.340  2.4251 2188.74   109.890 2119.65   153.180 2261.99   157.736 93.783  3.4357 96.896  3.4235 -0.000000      0.000000 
1 1 1 -6  0  22 o 131.322 3.8356 4166.61   239.727 4166.61   239.727 0.0000    0.0000  131.322 3.8356 131.322 3.8356 -0.000000      0.000000 
1 1 1 -6  0  23 o 36.772  2.6071 334.956   44.351  325.214   59.019  347.593   67.222  36.222  3.4914 37.322  3.8726 -0.000000      0.000000 
1 1 1 -6  0  24 o 49.619  2.4058 601.996   56.135  553.530   76.032  660.073   83.229  47.407  3.4037 51.831  3.4011 -0.000000      0.000000 
1 1 1 -6  0  25 o 42.300  2.6040 451.829   51.056  465.793   68.366  434.220   76.771  43.239  3.3625 41.361  3.9769 -0.000000      0.000000 
1 1 1 -6  0  26 o 10.181  4.0324 38.270    27.555  34.828    32.898  46.363    50.441  9.5110  5.1604 10.851  6.1977 -0.000000      0.000000 
1 1 1 -6  0  27 o 5.9743  2.9100 -18.7364  25.188  -27.8754  31.282  -1.8854   42.477  4.9340  3.4649 7.0146  4.6762 -0.000000      0.000000 
1 1 1 -6  1  1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -6  1  2  o 196.507 2.3405 9215.82   219.314 9171.09   309.519 9260.91   310.798 196.028 3.3112 196.986 3.3087 -0.9577484     4.681015 
1 1 1 -6  1  3  o 24.864  1.6831 147.512   19.928  137.609   27.999  157.679   28.370  24.017  2.4447 25.710  2.3140 -1.692671      3.366231 
1 1 1 -6  1  4  o 215.306 2.4977 11065.04  256.439 11084.25  362.920 11045.89  362.399 215.492 3.5318 215.119 3.5329 0.3733521      4.995476 
1 1 1 -6  1  5  f 93.672  1.6009 2092.93   71.507  2095.09   101.186 2090.77   101.068 93.720  2.2641 93.623  2.2639 0.9684753E-01  3.201775 
1 1 1 -6  1  6  o 146.401 1.9379 5112.91   135.282 5152.95   191.890 5073.34   190.751 146.971 2.7380 145.831 2.7431 1.139862       3.875727 
1 1 1 -6  1  7  o 244.374 2.7486 14252.07  320.282 14121.64  451.090 14384.68  454.828 243.246 3.8890 245.501 3.8852 -2.255173      5.497154 
1 1 1 -6  1  8  o 115.457 1.7319 3178.41   95.328  3282.01   136.067 3078.53   133.596 117.305 2.4325 113.610 2.4660 3.695068       3.463861 
1 1 1 -6  1  9  o 70.547  1.5184 1186.52   51.064  1144.73   71.556  1229.87   72.894  69.282  2.1659 71.812  2.1287 -2.530518      3.036860 
1 1 1 -6  1  10 o 449.771 4.6660 48348.17  1000.72 48487.82  1417.60 48209.44  1412.88 450.418 6.6002 449.123 6.5972 1.294373       9.331974 
1 1 1 -6  1  11 o 266.478 5.9110 16965.90  751.104 16965.90  751.104 0.0000    0.0000  266.478 5.9110 ?       ?      ?              ?        
1 1 1 -6  1  12 o 319.888 3.4428 24427.76  525.025 25068.28  752.242 23819.38  733.123 323.974 4.8693 315.801 4.8683 8.173157       6.885547 
1 1 1 -6  1  13 o 212.442 2.4890 10771.75  252.123 10935.30  358.736 10612.11  354.416 214.036 3.5148 210.849 3.5250 3.187378       4.977937 
1 1 1 -6  1  14 o 147.407 2.8026 5186.87   196.998 0.0000    0.0000  5186.87   196.998 ?       ?      147.407 2.8026 ?              ?        
1 1 1 -6  1  15 o 37.932  1.7064 343.476   30.863  338.309   43.501  348.713   43.795  37.644  2.4233 38.219  2.4030 -0.5748634     3.412793 
1 1 1 -6  1  16 o 154.204 2.0389 5682.15   149.919 5628.81   211.273 5736.25   212.769 153.474 2.8869 154.933 2.8799 -1.458603      4.077752 
1 1 1 -6  1  17 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -6  1  18 o 87.434  1.6401 1827.35   68.377  1848.24   96.866  1806.60   96.535  87.933  2.3101 86.935  2.3287 0.9980545      3.280154 
1 1 1 -6  1  19 o 42.806  1.6341 438.342   33.316  409.924   46.678  467.850   47.565  41.388  2.3651 44.223  2.2555 -2.834988      3.268230 
1 1 1 -6  1  20 o 21.614  2.1544 112.508   22.164  107.251   31.794  117.478   30.914  21.115  3.1577 22.112  2.9318 -0.9972668     4.308879 
1 1 1 -6  1  21 o 71.372  1.6208 1221.71   55.154  1193.49   77.492  1250.69   78.517  70.534  2.3040 72.209  2.2803 -1.674866      3.241590 
1 1 1 -6  1  22 o 76.635  3.2592 1422.24   119.102 1422.24   119.102 0.0000    0.0000  76.635  3.2592 ?       ?      ?              ?        
1 1 1 -6  1  23 o 78.188  1.6566 1474.14   61.764  1473.47   87.271  1474.81   87.424  78.170  2.3412 78.205  2.3443 -0.3440094E-01 3.313179 
1 1 1 -6  1  24 o 57.320  1.6423 796.637   44.889  792.687   63.615  800.554   63.350  57.174  2.3334 57.466  2.3118 -0.2918968     3.284693 
1 1 1 -6  1  25 o 71.920  1.6801 1267.66   57.610  1292.26   81.476  1243.06   81.471  72.637  2.3523 71.202  2.3995 1.434441       3.360197 
1 1 1 -6  1  26 o 34.736  1.8826 303.934   31.182  305.789   43.975  302.058   44.222  34.854  2.6459 34.618  2.6789 0.2361717      3.765297 
1 1 1 -6  1  27 o 31.483  1.9749 259.958   29.542  232.879   41.084  288.946   42.508  29.670  2.9039 33.296  2.6773 -3.626612      3.949770 
1 1 1 -6  2  1  o 45.231  1.5045 488.527   32.369  446.530   45.594  531.204   45.961  43.268  2.2098 47.193  2.0423 -3.925743      3.009084 
1 1 1 -6  2  2  o 86.993  2.2314 1805.12   92.564  1805.12   92.564  0.0000    0.0000  86.993  2.2314 ?       ?      ?              ?        
1 1 1 -6  2  3  o 145.349 1.9350 5040.37   134.115 5050.06   189.819 5030.72   189.516 145.488 2.7361 145.209 2.7370 0.2788849      3.870039 
1 1 1 -6  2  4  o 125.378 1.7956 3750.03   107.353 3720.28   151.629 3779.93   152.011 124.879 2.5463 125.877 2.5325 -0.9974365     3.591259 
1 1 1 -6  2  5  o 46.778  1.4793 521.856   32.997  525.643   46.933  518.153   46.400  46.946  2.0965 46.610  2.0876 0.3355865      2.958664 
1 1 1 -6  2  6  o 31.821  1.5675 241.668   23.763  253.087   33.575  230.207   33.638  32.575  2.1615 31.067  2.2706 1.507849       3.134917 
1 1 1 -6  2  7  o 99.328  1.6372 2353.14   77.544  2346.69   109.819 2359.55   109.509 99.192  2.3218 99.463  2.3089 -0.2716599     3.274397 
1 1 1 -6  2  8  o 87.938  1.5826 1844.26   66.344  1907.34   94.257  1782.33   93.397  89.428  2.2103 86.447  2.2657 2.981071       3.165279 
1 1 1 -6  2  9  f 215.191 2.4965 11048.25  256.167 11121.75  363.405 10975.65  361.156 215.903 3.5298 214.480 3.5312 1.422852       4.992908 
1 1 1 -6  2  10 o 96.902  2.3335 2239.47   107.824 2239.47   107.824 0.0000    0.0000  96.902  2.3335 ?       ?      ?              ?        
1 1 1 -6  2  11 o 323.392 4.9177 25008.16  758.347 25069.34  1072.62 24947.02  1072.31 323.789 6.9471 322.996 6.9621 0.7928772      9.835306 
1 1 1 -6  2  12 f 479.126 4.9597 54922.17  1133.00 55890.51  1617.56 53989.54  1587.47 483.269 7.0192 474.982 7.0088 8.287048       9.919356 
1 1 1 -6  2  13 o 245.615 2.7717 14405.00  324.621 14471.66  460.020 14338.88  458.151 246.182 3.9187 245.049 3.9208 1.132156       5.543340 
1 1 1 -6  2  14 o 298.417 3.2519 21300.76  462.720 21554.52  658.142 21052.72  650.691 300.175 4.5979 296.660 4.5998 3.515045       6.503753 
1 1 1 -6  2  15 f 82.430  1.6139 1621.95   63.438  1629.88   89.760  1614.04   89.670  82.632  2.2780 82.229  2.2869 0.4027100      3.227852 
1 1 1 -6  2  16 o 120.673 1.8080 3478.21   104.035 3503.58   147.503 3453.09   146.755 121.112 2.5541 120.235 2.5596 0.8763962      3.615939 
1 1 1 -6  2  17 o 134.137 3.8065 4312.06   243.474 4312.06   243.474 0.0000    0.0000  134.137 3.8065 ?       ?      ?              ?        
1 1 1 -6  2  18 o 216.833 2.5492 11280.34  263.576 11194.44  371.348 11367.56  374.172 216.001 3.6053 217.665 3.6050 -1.663940      5.098433 
1 1 1 -6  2  19 o 80.660  1.6279 1556.70   62.613  1551.66   88.343  1561.79   88.755  80.529  2.3006 80.791  2.3038 -0.2618179     3.255789 
1 1 1 -6  2  20 o 13.572  2.7117 44.683    19.207  63.971    27.283  25.732    27.044  15.971  3.6608 11.173  4.0015 4.797508       5.423440 
1 1 1 -6  2  21 o 27.543  1.9963 182.509   26.156  166.007   36.519  199.890   37.479  26.256  2.9168 28.829  2.7263 -2.573195      3.992542 
1 1 1 -6  2  22 o 90.701  2.4243 1996.20   104.762 2000.16   145.274 1991.92   151.217 90.829  3.3542 90.574  3.5012 0.2545853      4.848561 
1 1 1 -6  2  23 o 85.686  1.6777 1771.21   68.549  1752.73   96.508  1790.04   97.384  85.234  2.3745 86.138  2.3709 -0.9039230     3.355474 
1 1 1 -6  2  24 o 60.510  1.6452 888.048   47.468  880.015   66.899  896.194   67.365  60.233  2.3292 60.787  2.3240 -0.5534286     3.290311 
1 1 1 -6  2  25 o 42.470  2.3598 475.486   43.085  397.639   76.052  512.280   52.285  39.243  4.0642 45.697  2.3994 -6.454201      4.719617 
1 1 1 -6  2  26 o 55.119  1.7159 759.027   45.088  738.483   63.613  779.766   63.915  54.340  2.4550 55.898  2.3979 -1.558247      3.431730 
1 1 1 -6  2  27 o 43.904  2.3493 539.407   45.121  481.395   77.788  568.822   55.391  40.828  3.9955 46.981  2.4725 -6.152905      4.698688 
1 1 1 -6  3  1  f 148.240 2.7781 5242.43   196.378 5242.43   196.378 0.0000    0.0000  148.240 2.7781 ?       ?      ?              ?        
1 1 1 -6  3  2  o 101.679 2.3353 2466.08   113.231 2466.08   113.231 0.0000    0.0000  101.679 2.3353 ?       ?      ?              ?        
1 1 1 -6  3  3  o 58.044  1.4744 803.565   40.810  802.531   57.676  804.602   57.753  58.007  2.0851 58.081  2.0852 -0.7479477E-01 2.948895 
1 1 1 -6  3  4  o 64.602  2.1024 995.386   64.764  995.386   64.764  0.0000    0.0000  64.602  2.1024 ?       ?      ?              ?        
1 1 1 -6  3  5  o 116.889 1.7396 3259.00   96.958  3303.12   137.472 3215.32   136.770 117.676 2.4499 116.101 2.4704 1.574951       3.479201 
1 1 1 -6  3  6  o 156.291 2.0128 5827.18   150.008 5802.21   211.943 5852.25   212.343 155.955 2.8500 156.626 2.8431 -0.6712494     4.025606 
1 1 1 -6  3  7  o 276.892 3.0394 18301.43  401.304 18318.62  567.919 18284.29  567.142 277.022 4.2992 276.762 4.2974 0.2595825      6.078714 
1 1 1 -6  3  8  o 141.627 1.9091 4783.85   128.918 4703.81   181.292 4865.74   183.361 140.428 2.7073 142.825 2.6923 -2.397079      3.818112 
1 1 1 -6  3  9  o 275.756 3.0295 18148.95  398.366 18103.12  562.826 18194.96  563.924 275.407 4.2856 276.105 4.2832 -0.6979675     6.059060 
1 1 1 -6  3  10 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -6  3  11 o 85.179  2.2852 1727.64   92.358  1978.54   133.910 1500.01   127.550 91.068  3.0836 79.290  3.3735 11.77863       4.570484 
1 1 1 -6  3  12 o 265.735 2.9498 16849.97  373.687 17332.12  535.635 16392.78  521.590 269.437 4.1690 262.033 4.1744 7.403412       5.899650 
1 1 1 -6  3  13 o 92.791  2.3235 2054.04   102.809 0.0000    0.0000  2054.04   102.809 ?       ?      92.791  2.3235 ?              ?        
1 1 1 -6  3  14 o 203.728 2.4190 9912.05   234.962 10136.04  335.589 9696.66   329.079 205.985 3.4166 201.470 3.4254 4.515060       4.837989 
1 1 1 -6  3  15 f 131.678 1.8742 4139.43   117.652 4278.11   167.962 4005.84   164.852 133.844 2.6317 129.512 2.6693 4.332153       3.748471 
1 1 1 -6  3  16 o 63.137  1.5698 951.835   47.252  928.449   66.721  975.367   66.929  62.358  2.2438 63.916  2.1960 -1.558113      3.139589 
1 1 1 -6  3  17 o 146.285 2.4548 5168.87   161.533 5261.44   198.924 4989.64   276.781 148.336 2.8123 144.234 4.0243 4.101273       4.909548 
1 1 1 -6  3  18 o 71.319  1.6057 1215.91   54.604  1205.08   77.278  1226.70   77.165  71.001  2.2825 71.637  2.2589 -0.6359406     3.211315 
1 1 1 -6  3  19 o 59.808  1.5872 855.818   45.263  855.841   64.346  855.795   63.683  59.808  2.2562 59.809  2.2329 -0.5378723E-03 3.174370 
1 1 1 -6  3  20 o 58.613  1.9811 829.868   51.954  811.123   90.238  839.162   63.541  58.040  3.2605 59.187  2.2514 -1.146881      3.962277 
1 1 1 -6  3  21 f 49.562  1.6413 589.502   38.751  555.968   54.468  623.870   55.142  48.127  2.3734 50.996  2.2676 -2.869209      3.282509 
1 1 1 -6  3  22 o 102.101 2.4790 2533.06   120.649 2567.09   169.151 2497.82   172.135 102.829 3.4497 101.372 3.5610 1.456345       4.957899 
1 1 1 -6  3  23 o 39.866  1.7272 383.911   32.827  387.075   46.042  380.640   46.815  40.040  2.4115 39.693  2.4734 0.3470993      3.454394 
1 1 1 -6  3  24 o 62.636  1.6358 951.992   48.855  962.882   68.970  941.026   69.214  63.004  2.2957 62.268  2.3310 0.7356758      3.271682 
1 1 1 -6  3  25 o 35.235  1.8395 306.141   30.892  294.721   42.998  318.325   44.413  34.553  2.6097 35.918  2.5931 -1.364765      3.678930 
1 1 1 -6  3  26 o 46.113  1.7539 532.143   38.404  469.591   53.145  600.503   55.558  43.189  2.5805 49.038  2.3759 -5.848515      3.507738 
1 1 1 -6  3  27 o 10.144  3.0222 16.969    23.440  34.734    41.498  8.6452    28.405  11.537  4.7278 8.7515  3.7658 2.785155       6.044308 
1 1 1 -6  4  1  o 159.645 2.0508 6079.32   156.101 5955.09   219.372 6206.74   222.174 157.993 2.9118 161.298 2.8886 -3.304443      4.101512 
1 1 1 -6  4  2  o 242.369 2.7333 14017.88  315.856 13755.70  442.907 14289.20  450.567 240.063 3.8691 244.675 3.8618 -4.611481      5.466537 
1 1 1 -6  4  3  f 126.927 1.8077 3843.00   109.410 3827.46   154.453 3858.65   155.006 126.670 2.5571 127.185 2.5558 -0.5149994     3.615356 
1 1 1 -6  4  4  f 237.440 2.6871 13454.59  304.227 13616.94  433.005 13296.32  427.533 238.854 3.8017 236.025 3.7986 2.828506       5.374261 
1 1 1 -6  4  5  o 168.433 2.1121 6764.65   169.584 6998.04   242.768 6542.24   236.992 171.269 2.9726 165.596 3.0012 5.672424       4.224165 
1 1 1 -6  4  6  o 234.840 2.6630 13160.03  298.198 13317.48  424.013 13005.95  419.455 236.230 3.7641 233.451 3.7680 2.779617       5.325988 
1 1 1 -6  4  7  o 216.001 2.5034 11131.81  257.840 11005.32  363.100 11260.48  366.201 214.763 3.5456 217.239 3.5351 -2.475845      5.006783 
1 1 1 -6  4  8  o 165.459 2.0897 6530.41   164.877 6579.33   233.710 6481.94   232.637 166.076 2.9511 164.842 2.9596 1.234055       4.179496 
1 1 1 -6  4  9  o 129.066 2.5891 3973.20   159.344 3973.20   159.344 0.0000    0.0000  129.066 2.5891 ?       ?      ?              ?        
1 1 1 -6  4  10 o 294.449 4.5333 20719.96  636.510 20699.33  899.880 20740.61  900.443 294.302 6.4122 294.595 6.4099 -0.2935791     9.066592 
1 1 1 -6  4  11 o 111.779 2.5492 2924.28   133.020 3908.08   202.698 2180.12   176.292 127.982 3.3214 95.577  3.8681 32.40533       5.098415 
1 1 1 -6  4  12 o 193.092 2.3280 8890.63   214.268 9216.61   307.678 8583.67   298.570 196.526 3.2832 189.657 3.3014 6.869095       4.656003 
1 1 1 -6  4  13 f 248.536 2.8014 14752.39  331.984 14962.86  472.580 14547.33  466.473 250.286 3.9597 246.786 3.9639 3.500198       5.602818 
1 1 1 -6  4  14 o 112.992 2.1340 3013.73   108.325 3153.42   189.920 2946.38   131.880 114.881 3.4669 111.103 2.4893 3.777275       4.268006 
1 1 1 -6  4  15 o 185.065 2.7731 8127.59   230.066 8397.97   403.783 7997.62   279.954 187.211 4.5231 182.919 3.2096 4.291306       5.546143 
1 1 1 -6  4  16 o 170.807 2.1622 6973.59   176.083 7131.57   251.160 6820.89   246.931 172.710 3.0497 168.904 3.0659 3.806351       4.324349 
1 1 1 -6  4  17 o 38.429  1.7451 352.022   31.780  409.558   46.235  300.491   43.755  41.402  2.3419 35.455  2.5880 5.947021       3.490296 
1 1 1 -6  4  18 o 187.455 2.3073 8417.83   206.150 8761.62   296.242 8095.04   287.056 191.167 3.2498 183.743 3.2762 7.424149       4.614613 
1 1 1 -6  4  19 o 38.045  1.7089 346.451   30.994  357.680   44.198  335.587   43.475  38.652  2.3980 37.437  2.4353 1.215168       3.417753 
1 1 1 -6  4  20 o 32.322  1.8040 250.950   27.769  239.842   39.613  261.683   38.939  31.611  2.6279 33.032  2.4721 -1.420546      3.607939 
1 1 1 -6  4  21 o 66.748  1.6258 1069.16   51.746  1070.39   72.963  1067.91   73.398  66.788  2.2910 66.708  2.3074 0.8059692E-01  3.251589 
1 1 1 -6  4  22 o 69.456  1.9852 1127.65   61.701  1062.82   74.321  1271.43   110.679 66.476  2.3446 72.436  3.2043 -5.959999      3.970444 
1 1 1 -6  4  23 o 37.968  1.7671 348.699   31.938  322.875   44.865  375.229   45.474  36.525  2.5759 39.410  2.4198 -2.884483      3.534237 
1 1 1 -6  4  24 o 29.445  1.8961 211.876   26.611  219.249   37.702  204.556   37.566  29.967  2.6385 28.923  2.7238 1.043766       3.792153 
1 1 1 -6  4  25 o 47.929  1.6986 563.490   38.752  519.012   53.475  612.683   56.237  45.918  2.4422 49.941  2.3615 -4.022888      3.397218 
1 1 1 -6  4  26 o 43.181  2.1288 488.298   41.797  446.507   68.294  513.326   52.851  41.139  3.4813 45.222  2.4509 -4.082481      4.257543 
1 1 1 -6  4  27 o 42.923  2.6134 525.493   53.324  505.595   77.129  543.712   73.804  41.809  3.8687 44.038  3.5146 -2.228397      5.226770 
1 1 1 -6  5  1  o 100.898 2.3527 2428.12   113.193 2428.12   113.193 0.0000    0.0000  100.898 2.3527 ?       ?      ?              ?        
1 1 1 -6  5  2  o 160.398 2.0541 6137.36   157.107 6078.76   221.433 6196.77   222.942 159.627 2.9091 161.169 2.9009 -1.542267      4.108247 
1 1 1 -6  5  3  o 382.410 4.0230 34944.19  733.601 34937.81  1037.26 34950.57  1037.68 382.375 5.6888 382.444 5.6900 -0.6964111E-01 8.045986 
1 1 1 -6  5  4  o 116.793 2.4668 3253.61   137.380 3253.61   137.380 0.0000    0.0000  116.793 2.4668 ?       ?      ?              ?        
1 1 1 -6  5  5  o 124.819 1.7943 3715.53   106.779 3815.04   152.015 3618.61   150.022 126.469 2.5207 123.170 2.5543 3.299416       3.588629 
1 1 1 -6  5  6  f 163.209 2.0692 6353.89   161.034 6433.89   228.752 6275.29   226.734 164.228 2.9210 162.191 2.9316 2.037155       4.138467 
1 1 1 -6  5  7  o 306.389 3.3127 22396.28  483.830 23044.64  694.792 21785.87  674.151 310.691 4.6897 302.087 4.6800 8.603760       6.625362 
1 1 1 -6  5  8  o 151.866 2.4164 5448.79   164.811 5661.28   288.681 5346.05   200.742 154.025 3.9305 149.708 2.8120 4.317749       4.832784 
1 1 1 -6  5  9  o 160.754 2.5206 6174.58   182.264 6138.71   314.868 6192.67   223.519 160.383 4.1171 161.124 2.9092 -0.7412262     5.041185 
1 1 1 -6  5  10 o 247.603 3.9380 14643.64  464.953 14541.63  655.489 14746.94  659.616 246.735 5.5713 248.471 5.5672 -1.736023      7.876056 
1 1 1 -6  5  11 f 192.329 2.8741 8971.76   249.706 9297.66   310.382 8373.81   420.427 197.398 3.2974 187.260 4.7083 10.13846       5.748122 
1 1 1 -6  5  12 o 220.234 2.5535 11570.75  268.087 11927.76  384.358 11232.51  374.116 223.541 3.6058 216.928 3.6167 6.613449       5.107032 
1 1 1 -6  5  13 o 268.676 2.9818 17245.69  381.957 17640.45  546.032 16867.44  534.492 271.686 4.2147 265.666 4.2191 6.020050       5.963639 
1 1 1 -6  5  14 o 136.858 1.9082 4471.44   124.516 4559.29   177.244 4385.84   174.963 138.186 2.6898 135.531 2.7072 2.655228       3.816337 
1 1 1 -6  5  15 o 219.534 2.5574 11528.47  267.712 11650.22  380.219 11408.78  377.007 220.684 3.6131 218.384 3.6203 2.300171       5.114809 
1 1 1 -6  5  16 o 66.673  1.5940 1061.51   50.675  1077.50   71.867  1045.70   71.464  67.173  2.2437 66.173  2.2648 0.9995499      3.187985 
1 1 1 -6  5  17 o 162.109 2.1033 6286.80   162.565 6433.21   231.757 6144.98   228.090 163.969 2.9641 160.250 2.9849 3.719284       4.206570 
1 1 1 -6  5  18 o 139.166 1.9426 4635.70   128.892 4754.84   183.904 4520.68   180.699 140.925 2.7367 137.407 2.7578 3.518265       3.885220 
1 1 1 -6  5  19 o 66.786  1.5924 1067.59   50.707  1050.03   71.631  1085.23   71.791  66.234  2.2680 67.338  2.2357 -1.104752      3.184715 
1 1 1 -6  5  20 o 95.492  1.6953 2186.70   77.196  2179.57   109.088 2193.85   109.256 95.335  2.3996 95.648  2.3955 -0.3125916     3.390633 
1 1 1 -6  5  21 o 85.844  1.6642 1769.33   68.121  1781.48   96.485  1757.26   96.191  86.139  2.3490 85.549  2.3580 0.5897751      3.328313 
1 1 1 -6  5  22 o 61.609  1.6291 912.789   47.855  900.773   67.107  925.223   68.263  61.197  2.2996 62.020  2.3082 -0.8229828     3.258215 
1 1 1 -6  5  23 o 103.573 1.7606 2595.62   86.952  2571.58   122.605 2619.95   123.335 103.087 2.4941 104.058 2.4856 -0.9703217     3.521210 
1 1 1 -6  5  24 o 28.085  1.9569 193.338   26.204  191.784   37.207  194.868   36.912  27.967  2.7900 28.203  2.7447 -0.2365170     3.913741 
1 1 1 -6  5  25 o 32.418  1.8967 261.163   29.287  266.064   40.728  255.915   42.144  32.769  2.6064 32.067  2.7561 0.7024269      3.793327 
1 1 1 -6  5  26 o 34.742  2.2117 319.642   35.403  285.491   55.630  342.888   45.897  32.718  3.5656 36.766  2.6179 -4.047771      4.423468 
1 1 1 -6  5  27 o 39.108  2.7016 446.867   49.839  401.779   72.372  487.536   68.734  36.592  4.1476 41.625  3.4629 -5.032246      5.403174 
1 1 1 -6  6  1  o 78.831  1.9003 1481.81   67.119  1483.71   117.070 1480.88   81.920  78.863  3.1131 78.799  2.1802 0.6352234E-01  3.800581 
1 1 1 -6  6  2  o 212.816 4.9670 10815.27  504.058 10815.27  504.058 0.0000    0.0000  212.816 4.9670 ?       ?      ?              ?        
1 1 1 -6  6  3  o 69.631  1.5219 1156.34   50.530  1165.29   71.540  1147.44   71.382  69.900  2.1463 69.363  2.1582 0.5374069      3.043722 
1 1 1 -6  6  4  f 268.511 2.9655 17202.64  379.632 17590.02  543.029 16832.33  530.936 271.467 4.1949 265.556 4.1928 5.910889       5.931023 
1 1 1 -6  6  5  o 87.335  1.5792 1819.11   65.764  1844.40   93.217  1794.04   92.793  87.940  2.2229 86.731  2.2437 1.208984       3.158401 
1 1 1 -6  6  6  o 239.035 2.7014 13631.35  307.876 13910.90  439.262 13361.42  431.642 241.443 3.8153 236.626 3.8254 4.817047       5.402795 
1 1 1 -6  6  7  o 131.739 2.6080 4139.47   163.834 4139.47   163.834 0.0000    0.0000  131.739 2.6080 ?       ?      ?              ?        
1 1 1 -6  6  8  o 202.598 2.3909 9792.56   230.979 9841.64   326.977 9743.68   326.333 203.105 3.3761 202.091 3.3863 1.013702       4.781773 
1 1 1 -6  6  9  o 293.833 3.1952 20608.70  447.695 20697.82  634.641 20520.41  631.642 294.466 4.5197 293.201 4.5178 1.264587       6.390469 
1 1 1 -6  6  10 o 143.868 2.7502 4936.38   188.611 5108.70   270.562 4773.47   263.067 146.309 3.8780 141.427 3.9008 4.882523       5.500494 
1 1 1 -6  6  11 o 433.660 4.5283 44939.70  935.974 46470.26  1348.21 43515.71  1300.42 440.779 6.4144 426.541 6.3935 14.23795       9.056575 
1 1 1 -6  6  12 o 250.425 2.8179 14966.45  336.392 15430.02  482.632 14528.47  469.117 254.194 3.9817 246.655 3.9885 7.538498       5.635783 
1 1 1 -6  6  13 o 215.840 2.5223 11126.84  259.581 11335.50  369.963 10924.52  364.308 217.833 3.5617 213.846 3.5726 3.986588       5.044691 
1 1 1 -6  6  14 o 59.197  1.5739 836.015   44.392  885.094   63.492  789.078   62.090  60.897  2.1865 57.497  2.2646 3.400036       3.147895 
1 1 1 -6  6  15 o 67.751  1.5873 1095.98   51.278  1108.16   72.411  1083.72   72.624  68.130  2.2289 67.373  2.2605 0.7567520      3.174582 
1 1 1 -6  6  16 o 151.696 2.0222 5500.61   146.270 5410.08   205.459 5593.63   208.283 150.430 2.8642 152.962 2.8555 -2.531754      4.044494 
1 1 1 -6  6  17 o 137.667 1.9286 4532.60   126.580 4659.31   180.258 4409.34   177.791 139.568 2.7085 135.767 2.7462 3.801605       3.857152 
1 1 1 -6  6  18 o 66.403  1.6018 1054.54   50.719  1050.27   71.850  1058.78   71.604  66.268  2.2737 66.538  2.2568 -0.2695160     3.203593 
1 1 1 -6  6  19 o 106.838 1.7488 2734.92   89.095  2738.55   125.979 2731.29   126.018 106.909 2.4712 106.767 2.4752 0.1425705      3.497639 
1 1 1 -6  6  20 o 26.013  2.0262 162.302   25.071  179.281   36.411  146.994   34.573  27.309  2.7961 24.718  2.9332 2.591187       4.052368 
1 1 1 -6  6  21 o 98.521  1.7249 2332.51   81.033  2346.11   114.691 2318.95   114.505 98.810  2.4341 98.233  2.4445 0.5767593      3.449713 
1 1 1 -6  6  22 o 54.910  1.9604 725.785   48.771  719.582   60.137  737.706   83.366  54.681  2.3063 55.138  3.1707 -0.4570618     3.920740 
1 1 1 -6  6  23 o 68.058  1.6608 1119.33   53.878  1078.66   75.242  1162.12   77.185  66.784  2.3627 69.332  2.3346 -2.547058      3.321545 
1 1 1 -6  6  24 o 83.669  1.6925 1706.86   67.515  1725.93   94.989  1687.39   95.981  84.162  2.3669 83.176  2.4199 0.9855499      3.384995 
1 1 1 -6  6  25 o 15.782  2.8320 68.328    21.460  76.515    29.028  58.461    31.867  16.932  3.6987 14.631  4.2896 2.300877       5.664040 
1 1 1 -6  6  26 o 30.255  2.9028 252.951   40.897  245.143   52.376  265.148   65.462  30.123  3.6463 30.388  4.5176 -0.2646503     5.805567 
1 1 1 -6  6  27 o 41.083  2.6458 494.484   51.392  444.661   73.846  541.277   71.565  38.474  4.0251 43.691  3.4350 -5.216557      5.291545 
1 1 1 -6  7  1  o 254.164 4.0199 15416.45  487.201 15416.45  487.201 0.0000    0.0000  254.164 4.0199 ?       ?      ?              ?        
1 1 1 -6  7  2  o 133.394 2.6303 4244.29   167.314 4244.29   167.314 0.0000    0.0000  133.394 2.6303 ?       ?      ?              ?        
1 1 1 -6  7  3  o 119.302 1.7664 3394.06   100.471 3477.45   143.132 3313.06   141.066 120.746 2.4859 117.857 2.5101 2.889023       3.532707 
1 1 1 -6  7  4  o 102.141 2.0456 2505.68   93.588  2438.72   162.156 2539.13   114.601 101.102 3.3635 103.180 2.3292 -2.078285      4.091260 
1 1 1 -6  7  5  o 181.098 4.4269 7828.33   382.296 7828.33   382.296 0.0000    0.0000  181.098 4.4269 ?       ?      ?              ?        
1 1 1 -6  7  6  o 151.579 1.9856 5478.19   143.480 5651.17   205.123 5312.46   200.770 153.921 2.7947 149.236 2.8213 4.684647       3.971129 
1 1 1 -6  7  7  o 202.511 2.3890 9783.95   230.698 9829.60   327.363 9738.91   325.161 202.980 3.3822 202.042 3.3750 0.9381866      4.778049 
1 1 1 -6  7  8  o 149.968 1.9760 5364.12   141.298 5301.56   198.789 5427.99   200.879 149.084 2.7963 150.851 2.7926 -1.767273      3.951911 
1 1 1 -6  7  9  o 213.088 2.4829 10829.24  252.234 11121.44  360.999 10550.51  352.576 215.896 3.5066 210.281 3.5162 5.615097       4.965828 
1 1 1 -6  7  10 o 183.259 3.1731 7998.07   276.917 8565.87   402.841 7489.40   381.286 189.411 4.4601 177.107 4.5147 12.30412       6.346296 
1 1 1 -6  7  11 o 487.388 5.0444 56867.85  1172.26 57697.12  1671.13 56064.46  1644.85 490.884 7.1392 483.892 7.1285 6.992004       10.08877 
1 1 1 -6  7  12 o 246.006 2.7791 14449.85  325.945 14816.93  466.290 14099.11  455.801 249.060 3.9262 242.951 3.9344 6.108826       5.558252 
1 1 1 -6  7  13 o 155.302 2.0378 5759.00   150.913 5759.31   213.453 5758.69   213.393 155.307 2.8822 155.298 2.8816 0.8346558E-02  4.075642 
1 1 1 -6  7  14 o 116.595 1.7820 3245.45   99.062  3326.77   141.127 3166.46   139.084 118.035 2.5074 115.154 2.5329 2.880707       3.564039 
1 1 1 -6  7  15 o 62.520  1.5813 933.257   47.142  931.005   66.625  935.515   66.712  62.444  2.2375 62.595  2.2350 -0.1511650     3.162552 
1 1 1 -6  7  16 o 190.504 2.8369 8613.90   242.243 8963.04   425.888 8446.92   294.529 193.149 4.6240 187.859 3.2879 5.289658       5.673775 
1 1 1 -6  7  17 o 107.203 2.1229 2751.91   102.395 2751.86   125.536 2752.00   176.992 107.278 2.4540 107.128 3.4647 0.1502533      4.245746 
1 1 1 -6  7  18 o 126.511 2.2843 3866.19   130.199 3918.04   160.418 3766.10   222.874 127.905 2.6302 125.117 3.7356 2.788094       4.568638 
1 1 1 -6  7  19 o 23.184  2.1162 129.359   23.257  147.643   33.269  111.886   32.523  24.799  2.8133 21.569  3.1621 3.230240       4.232494 
1 1 1 -6  7  20 o 39.057  1.7118 366.428   31.840  387.733   45.001  345.073   45.055  40.203  2.3474 37.912  2.4922 2.290867       3.423670 
1 1 1 -6  7  21 o 48.325  1.6428 560.809   37.844  541.060   53.028  581.308   54.025  47.455  2.3434 49.195  2.3030 -1.739792      3.285577 
1 1 1 -6  7  22 o 47.607  1.6690 545.514   37.868  522.222   52.669  570.438   54.485  46.553  2.3726 48.660  2.3481 -2.106930      3.338074 
1 1 1 -6  7  23 o 97.797  2.1629 2358.91   94.921  2280.44   163.058 2399.14   116.741 96.119  3.5576 99.476  2.4611 -3.357224      4.325861 
1 1 1 -6  7  24 o 25.129  2.1601 156.679   25.839  146.126   36.476  167.309   36.609  24.247  3.1548 26.011  2.9516 -1.764204      4.320285 
1 1 1 -6  7  25 o 68.138  1.6793 1148.68   54.554  1129.62   76.274  1168.64   78.058  67.567  2.3673 68.708  2.3825 -1.140823      3.358619 
1 1 1 -6  7  26 o 20.034  3.3457 134.222   34.274  175.152   43.746  69.163    55.153  25.359  3.6176 14.708  5.6290 10.65059       6.691301 
1 1 1 -6  7  27 o 13.378  3.3443 63.286    28.856  34.354    44.027  85.074    38.206  11.122  4.7342 15.634  4.7249 -4.512833      6.688622 
1 1 1 -6  8  1  o 370.354 5.5478 32759.44  979.763 32759.44  979.763 0.0000    0.0000  370.354 5.5478 ?       ?      ?              ?        
1 1 1 -6  8  2  o 48.420  2.1532 559.141   49.716  559.141   49.716  0.0000    0.0000  48.420  2.1532 ?       ?      ?              ?        
1 1 1 -6  8  3  o 96.150  1.6272 2204.83   74.603  2189.09   105.358 2220.65   105.652 95.806  2.3062 96.494  2.2961 -0.6881027     3.254338 
1 1 1 -6  8  4  o 56.289  1.5026 755.589   40.330  760.911   57.335  750.377   56.741  56.485  2.1286 56.093  2.1213 0.3923073      3.005171 
1 1 1 -6  8  5  o 460.540 4.7723 50695.97  1048.01 51112.99  1488.43 50285.96  1475.87 462.418 6.7501 458.662 6.7480 3.755951       9.544582 
1 1 1 -6  8  6  o 255.694 2.8489 15601.99  347.352 15560.83  490.396 15643.44  492.069 255.355 4.0274 256.032 4.0304 -0.6767426     5.697708 
1 1 1 -6  8  7  o 291.676 3.1747 20306.80  441.559 20332.47  625.202 20281.26  623.717 291.860 4.4923 291.492 4.4872 0.3674316      6.349463 
1 1 1 -6  8  8  o 333.202 3.5616 26507.87  565.868 26833.73  805.007 26189.59  795.592 335.226 5.0359 331.178 5.0379 4.048248       7.123257 
1 1 1 -6  8  9  o 215.587 2.5057 11086.99  257.550 11352.01  368.001 10832.55  360.573 218.112 3.5382 213.063 3.5490 5.049286       5.011437 
1 1 1 -6  8  10 o 102.181 2.3716 2491.05   115.544 2529.11   164.870 2454.32   161.975 102.947 3.3585 101.414 3.3494 1.533211       4.743223 
1 1 1 -6  8  11 o 111.083 2.4623 2943.83   130.428 2943.83   130.428 0.0000    0.0000  111.083 2.4623 ?       ?      ?              ?        
1 1 1 -6  8  12 o 370.941 7.8943 33106.60  1396.36 0.0000    0.0000  33106.60  1396.36 ?       ?      370.941 7.8943 ?              ?        
1 1 1 -6  8  13 o 91.105  2.3197 1982.32   100.732 2067.40   144.111 1901.04   140.858 93.018  3.2490 89.193  3.3118 3.824684       4.639435 
1 1 1 -6  8  14 o 129.359 2.2691 3948.89   131.708 4151.22   231.691 3852.29   160.091 131.721 3.6887 126.997 2.6436 4.724030       4.538143 
1 1 1 -6  8  15 o 102.177 1.7003 2493.59   82.844  2482.96   116.736 2504.39   117.588 101.958 2.4011 102.397 2.4082 -0.4385071     3.400667 
1 1 1 -6  8  16 o 95.207  2.3720 2170.90   107.674 2180.52   151.283 2161.02   153.285 95.424  3.3247 94.989  3.3841 0.4352112      4.744006 
1 1 1 -6  8  17 o 116.015 1.7877 3219.69   98.897  3187.40   139.212 3252.58   140.519 115.428 2.5292 116.602 2.5273 -1.174400      3.575467 
1 1 1 -6  8  18 o 122.325 2.2785 3639.71   125.639 3449.40   213.221 3740.93   155.503 119.690 3.7359 124.959 2.6097 -5.269165      4.557092 
1 1 1 -6  8  19 o 88.683  1.6674 1885.07   70.497  1935.58   99.873  1834.92   99.524  89.872  2.3305 87.494  2.3854 2.378723       3.334876 
1 1 1 -6  8  20 f 13.508  2.8798 44.895    20.165  49.534    27.568  39.557    29.573  14.084  3.9467 12.932  4.1949 1.151747       5.759636 
1 1 1 -6  8  21 o 32.575  1.8388 256.007   28.484  234.451   40.283  277.563   40.283  31.187  2.7087 33.963  2.4874 -2.775444      3.677514 
1 1 1 -6  8  22 o 48.561  1.6692 568.771   38.646  555.868   54.601  581.724   54.707  48.004  2.3853 49.119  2.3357 -1.115501      3.338428 
1 1 1 -6  8  23 o 42.168  2.1375 423.043   40.407  473.655   72.037  399.809   48.809  43.780  3.4506 40.556  2.5238 3.224224       4.275098 
1 1 1 -6  8  24 o 42.974  1.7285 452.651   35.420  447.614   49.845  457.788   50.340  42.731  2.4462 43.216  2.4428 -0.4845276     3.457080 
1 1 1 -6  8  25 o 22.840  2.2311 133.766   24.256  126.518   34.539  140.818   34.072  22.172  3.2669 23.508  3.0395 -1.336079      4.462199 
1 1 1 -6  8  26 o 35.466  2.5295 342.924   37.582  340.699   44.055  348.871   72.022  36.427  2.5362 34.504  4.3773 1.922749       5.059014 
1 1 1 -6  9  1  o 386.733 5.7517 35725.06  1060.69 35725.06  1060.69 0.0000    0.0000  386.733 5.7517 ?       ?      ?              ?        
1 1 1 -6  9  2  o 316.668 3.4105 23932.28  514.921 23454.55  720.911 24429.85  735.731 313.442 4.8233 319.893 4.8232 -6.450409      6.821071 
1 1 1 -6  9  3  o 41.501  1.5463 411.052   30.576  428.713   43.124  393.198   43.359  42.399  2.1330 40.604  2.2394 1.794693       3.092623 
1 1 1 -6  9  4  o 296.364 3.2196 20965.16  454.996 20887.35  642.399 21043.50  644.531 295.812 4.5541 296.916 4.5523 -1.103790      6.439207 
1 1 1 -6  9  5  o 284.991 4.4096 19385.80  599.253 19385.80  599.253 0.0000    0.0000  284.991 4.4096 ?       ?      ?              ?        
1 1 1 -6  9  6  o 218.112 3.0864 11315.69  301.944 11240.36  368.379 11469.92  527.086 217.049 3.5592 219.175 5.0432 -2.125641      6.172706 
1 1 1 -6  9  7  o 214.488 3.0760 11109.54  297.813 11394.17  368.758 10575.70  505.013 218.526 3.5388 210.450 5.0324 8.075653       6.152063 
1 1 1 -6  9  8  o 340.955 3.6356 27765.23  591.086 27853.12  837.234 27677.87  834.616 341.493 5.1414 340.417 5.1415 1.076050       7.271157 
1 1 1 -6  9  9  o 228.107 2.6157 12414.37  284.461 12724.38  406.653 12117.32  398.062 230.895 3.6934 225.319 3.7049 5.575821       5.231373 
1 1 1 -6  9  10 o 139.297 2.7019 4629.35   179.471 4629.35   179.471 0.0000    0.0000  139.297 2.7019 ?       ?      ?              ?        
1 1 1 -6  9  11 o 235.590 2.6923 13256.26  302.444 13421.85  430.142 13094.34  425.338 237.045 3.8054 234.135 3.8097 2.910431       5.384655 
1 1 1 -6  9  12 o 170.156 3.0385 6925.56   246.528 7012.70   350.004 6839.77   347.298 171.219 4.2868 169.093 4.3072 2.126877       6.076933 
1 1 1 -6  9  13 o 21.386  2.2470 112.259   21.867  138.831   31.043  86.089    30.807  24.110  2.7002 18.661  3.5924 5.448729       4.494016 
1 1 1 -6  9  14 o 77.690  1.5972 1441.07   59.168  1431.61   83.486  1450.62   83.868  77.434  2.2610 77.946  2.2564 -0.5127029     3.194306 
1 1 1 -6  9  15 o 186.873 2.2883 8355.00   203.905 8260.07   286.726 8452.13   290.033 185.799 3.2362 187.947 3.2362 -2.147751      4.576689 
1 1 1 -6  9  16 o 172.234 3.0945 7131.38   254.112 7306.34   361.812 6961.06   356.974 174.327 4.3525 170.142 4.3999 4.184418       6.188970 
1 1 1 -6  9  17 o 164.273 2.1235 6468.21   166.341 6459.24   234.744 6477.26   235.743 164.160 2.9988 164.387 3.0074 -0.2263336     4.247013 
1 1 1 -6  9  18 f 26.632  2.7395 171.453   34.714  163.240   49.939  179.132   48.290  26.001  4.0277 27.263  3.7145 -1.261864      5.479047 
1 1 1 -6  9  19 o 114.746 1.7941 3159.61   98.165  3136.20   138.107 3183.52   139.558 114.317 2.5335 115.174 2.5411 -0.8568726     3.588276 
1 1 1 -6  9  20 o 39.083  1.7251 367.461   32.094  390.368   45.218  344.206   45.559  40.322  2.3517 37.843  2.5246 2.479172       3.450255 
1 1 1 -6  9  21 o 20.254  2.8778 102.740   26.207  100.724   43.799  103.865   32.708  19.820  4.7047 20.688  3.3156 -0.8675232     5.755599 
1 1 1 -6  9  22 o 52.076  1.6640 654.703   41.316  649.815   57.934  659.763   58.940  51.881  2.3418 52.270  2.3647 -0.3892708     3.327994 
1 1 1 -6  9  23 o 20.498  3.4470 113.580   32.987  101.540   51.215  122.115   43.122  19.375  5.3618 21.621  4.3335 -2.246513      6.894009 
1 1 1 -6  9  24 o 34.379  2.1763 289.875   34.487  319.331   57.612  273.427   43.052  35.532  3.4002 33.225  2.7174 2.306999       4.352649 
1 1 1 -6  9  25 o 37.410  2.1758 366.116   36.783  336.924   61.000  382.795   46.109  35.734  3.5799 39.086  2.4739 -3.351681      4.351521 
1 1 1 -6  9  26 o 11.516  3.0765 37.488    23.284  29.136    36.888  43.019    30.019  10.971  4.4723 12.062  4.2260 -1.090791      6.153058 
1 1 1 -6  10 1  o 251.441 2.8194 15081.52  337.975 15458.07  483.803 14722.59  472.341 254.505 3.9865 248.377 3.9881 6.128418       5.638870 
1 1 1 -6  10 2  o 321.268 3.4572 24630.10  529.493 25303.85  758.770 23990.58  739.243 325.548 4.8878 316.988 4.8906 8.560760       6.914378 
1 1 1 -6  10 3  o 42.988  1.5765 441.983   32.102  506.142   45.769  379.856   45.038  46.069  2.0834 39.908  2.3666 6.160385       3.153050 
1 1 1 -6  10 4  o 309.755 3.3506 22901.01  494.848 23336.88  705.932 22479.92  693.864 312.653 4.7350 306.858 4.7419 5.794800       6.701202 
1 1 1 -6  10 5  o 279.896 3.0696 18694.80  409.638 19047.17  584.787 18355.32  573.997 282.485 4.3413 277.307 4.3408 5.177795       6.139158 
1 1 1 -6  10 6  o 210.647 2.4606 10585.55  247.131 10792.57  351.979 10384.27  347.065 212.678 3.4707 208.615 3.4889 4.062576       4.921142 
1 1 1 -6  10 7  o 258.051 2.8758 15883.26  353.741 16414.52  508.059 15383.41  492.819 262.236 4.0629 253.865 4.0710 8.370575       5.751575 
1 1 1 -6  10 8  o 175.467 2.1742 7343.30   181.883 7545.56   260.021 7149.53   254.511 177.833 3.0663 173.102 3.0833 4.730347       4.348479 
1 1 1 -6  10 9  o 161.019 2.0709 6174.47   158.828 6583.43   229.996 5801.66   219.599 166.107 2.9037 155.931 2.9534 10.17606       4.141706 
1 1 1 -6  10 10 o 177.658 2.1980 7533.37   186.202 7607.16   264.364 7460.73   262.308 178.521 3.1055 176.794 3.1114 1.726822       4.396040 
1 1 1 -6  10 11 o 226.255 2.6067 12232.25  281.231 12231.41  397.577 12233.10  397.865 226.247 3.6852 226.262 3.6876 -0.1536560E-01 5.213326 
1 1 1 -6  10 12 o 160.703 2.9339 6180.14   224.821 6233.56   318.556 6127.13   317.337 161.396 4.1391 160.010 4.1590 1.386505       5.867707 
1 1 1 -6  10 13 o 179.012 2.2204 7659.80   189.539 7645.50   267.830 7674.15   268.268 178.844 3.1405 179.179 3.1398 -0.3348389     4.440848 
1 1 1 -6  10 14 o 31.928  1.7765 243.339   27.033  232.568   37.700  254.738   38.785  31.201  2.5339 32.656  2.4907 -1.454416      3.553064 
1 1 1 -6  10 15 f 94.530  1.6652 2135.14   75.060  2153.80   106.074 2116.43   106.229 94.945  2.3429 94.116  2.3670 0.8293076      3.330449 
1 1 1 -6  10 16 o 76.377  2.2927 1386.64   82.786  1151.65   112.105 1668.48   122.775 69.300  3.3924 83.455  3.0852 -14.15441      4.585491 
1 1 1 -6  10 17 o 145.605 1.9892 5077.07   138.052 4899.86   192.166 5266.08   198.457 142.980 2.8185 148.230 2.8077 -5.249893      3.978320 
1 1 1 -6  10 18 o 103.014 2.4505 2549.00   120.103 2321.41   165.369 2803.06   174.718 98.141  3.5336 107.887 3.3961 -9.745934      4.901063 
1 1 1 -6  10 19 o 94.170  2.3918 2127.72   107.404 2127.72   107.404 0.0000    0.0000  94.170  2.3918 ?       ?      ?              ?        
1 1 1 -6  10 20 o 69.168  1.6264 1148.55   53.634  1119.47   75.168  1178.70   76.551  68.275  2.3088 70.061  2.2913 -1.786591      3.252842 
1 1 1 -6  10 21 o 50.223  2.3589 610.863   56.303  583.927   75.982  643.664   83.847  49.025  3.2502 51.421  3.4196 -2.395473      4.717750 
1 1 1 -6  10 22 o 40.537  1.7273 397.656   33.373  380.952   46.740  415.030   47.667  39.662  2.4714 41.412  2.4139 -1.750725      3.454629 
1 1 1 -6  10 23 o 19.016  3.4243 97.690    30.968  93.747    47.370  100.633   40.924  18.579  5.1619 19.453  4.5010 -0.8740311     6.848616 
1 1 1 -6  10 24 o 23.193  2.2210 135.525   24.418  116.951   33.748  155.932   35.374  21.463  3.2975 24.924  2.9764 -3.461023      4.442077 
1 1 1 -6  10 25 o 18.543  2.7440 96.641    23.469  107.029   32.483  85.298    33.944  19.825  3.5673 17.261  4.1705 2.564053       5.488048 
1 1 1 -6  10 26 o 16.982  2.7828 88.385    22.216  100.883   30.015  73.244    33.038  18.782  3.4794 15.181  4.3439 3.601268       5.565624 
1 1 1 -6  11 1  o 253.438 4.0227 15331.25  486.147 15331.25  486.147 0.0000    0.0000  253.438 4.0227 ?       ?      ?              ?        
1 1 1 -6  11 2  o 107.277 2.4142 2744.91   123.496 2744.91   123.496 0.0000    0.0000  107.277 2.4142 ?       ?      ?              ?        
1 1 1 -6  11 3  o 327.162 3.5056 25559.29  546.885 25777.73  777.039 25344.89  769.835 328.547 4.9598 325.777 4.9556 2.769562       7.011236 
1 1 1 -6  11 4  o 150.831 2.8125 5427.03   202.284 5427.03   202.284 0.0000    0.0000  150.831 2.8125 ?       ?      ?              ?        
1 1 1 -6  11 5  o 304.956 3.3040 22181.54  480.197 23081.72  692.637 21348.45  666.328 310.906 4.6719 299.005 4.6733 11.90134       6.608091 
1 1 1 -6  11 6  o 176.271 2.6783 7463.40   212.456 7561.60   261.354 7272.07   364.797 178.024 3.0787 174.519 4.3836 3.504852       5.356691 
1 1 1 -6  11 7  o 192.320 2.8464 8912.38   246.791 9089.89   304.715 8573.95   420.744 195.171 3.2741 189.468 4.6569 5.703140       5.692708 
1 1 1 -6  11 8  o 83.279  1.9574 1691.14   73.186  1770.45   90.675  1542.89   123.966 86.153  2.2072 80.405  3.2332 5.747589       3.914763 
1 1 1 -6  11 9  o 178.376 3.1169 7602.59   265.103 7726.69   376.991 7481.20   372.867 179.817 4.3966 176.935 4.4193 2.881699       6.233844 
1 1 1 -6  11 10 o 233.781 2.6711 13059.69  297.768 13062.88  421.232 13056.50  420.984 233.809 3.7781 233.753 3.7768 0.5683899E-01  5.342166 
1 1 1 -6  11 11 f 95.596  1.6488 2181.26   75.158  2201.84   106.474 2160.82   106.105 96.046  2.3248 95.147  2.3386 0.8994598      3.297548 
1 1 1 -6  11 12 o 161.304 2.9453 6230.10   226.546 6232.29   320.039 6227.91   320.730 161.333 4.1600 161.275 4.1705 0.5834961E-01  5.890613 
1 1 1 -6  11 13 o 153.016 2.0232 5595.39   147.621 5638.83   209.152 5552.27   208.385 153.608 2.8554 152.423 2.8670 1.185059       4.046384 
1 1 1 -6  11 14 o 103.838 1.7062 2575.95   84.485  2571.33   119.297 2580.60   119.664 103.745 2.4115 103.932 2.4145 -0.1866379     3.412492 
1 1 1 -6  11 15 o 65.316  1.5732 1018.65   48.982  985.459   68.257  1053.88   70.330  64.220  2.2289 66.412  2.2208 -2.192444      3.146461 
1 1 1 -6  11 16 o 62.819  1.8930 905.841   53.478  835.400   64.486  1060.98   95.699  59.104  2.2881 66.534  3.0164 -7.429970      3.785969 
1 1 1 -6  11 17 o 181.178 2.2604 7884.23   195.262 7726.13   273.560 8048.45   278.800 179.326 3.1991 183.030 3.1944 -3.704391      4.520883 
1 1 1 -6  11 18 o 120.824 2.5913 3524.28   149.250 3400.09   208.807 3654.02   213.410 118.638 3.6910 123.011 3.6382 -4.373161      5.182660 
1 1 1 -6  11 19 f 74.572  1.6280 1334.54   57.880  1347.16   81.253  1321.54   82.470  74.936  2.2739 74.208  2.3306 0.7275467      3.256098 
1 1 1 -6  11 20 o 81.586  1.6530 1599.31   64.294  1566.95   89.744  1633.42   92.154  80.741  2.3310 82.431  2.3444 -1.690819      3.306011 
1 1 1 -6  11 21 o 22.873  3.1979 128.892   34.122  75.853    45.117  199.771   52.156  17.222  5.1188 28.525  3.8345 -11.30293      6.395707 
1 1 1 -6  11 22 o 22.014  2.3353 120.365   23.763  101.059   32.712  141.937   34.578  19.948  3.5701 24.080  3.0114 -4.132717      4.670567 
1 1 1 -6  11 23 o 43.119  2.4683 470.362   50.333  417.934   72.704  518.617   69.751  40.623  3.7532 45.614  3.2068 -4.991478      4.936626 
1 1 1 -6  11 24 o 39.171  1.8374 382.436   34.280  377.450   47.233  387.985   49.830  38.937  2.5439 39.404  2.6520 -0.4673805     3.674841 
1 1 1 -6  11 25 o 22.862  2.2393 138.266   24.372  143.748   34.077  132.526   34.870  23.405  3.0533 22.319  3.2764 1.086168       4.478586 
1 1 1 -6  11 26 o 11.809  2.8604 43.160    19.475  50.594    28.428  36.586    26.735  12.600  4.1142 11.019  3.9749 1.581510       5.720716 
1 1 1 -6  12 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -6  12 2  o 130.618 1.8465 4068.82   114.994 4158.47   164.145 3982.42   161.148 132.030 2.6072 129.205 2.6155 2.825195       3.693035 
1 1 1 -6  12 3  o 309.505 3.3441 22879.02  493.537 22727.34  695.969 23032.45  699.982 308.473 4.7314 310.537 4.7271 -2.064178      6.688169 
1 1 1 -6  12 4  o 137.717 1.8954 4524.06   124.463 4604.04   176.954 4445.74   175.094 138.922 2.6712 136.512 2.6898 2.409775       3.790823 
1 1 1 -6  12 5  o 80.070  2.2178 1529.21   84.680  1529.21   84.680  0.0000    0.0000  80.070  2.2178 ?       ?      ?              ?        
1 1 1 -6  12 6  o 278.392 3.0595 18508.52  406.142 18622.80  575.639 18395.24  573.113 279.248 4.3229 277.536 4.3305 1.712189       6.118919 
1 1 1 -6  12 7  o 154.921 2.0191 5726.01   149.143 5851.81   212.428 5603.73   209.442 156.600 2.8447 153.243 2.8662 3.356369       4.038238 
1 1 1 -6  12 8  o 252.499 2.8295 15230.37  340.666 15071.17  479.635 15392.43  483.942 251.167 4.0047 253.831 3.9982 -2.663681      5.658910 
1 1 1 -6  12 9  o 113.586 2.4577 3081.81   133.109 3031.62   187.507 3132.80   188.989 112.652 3.4906 114.519 3.4608 -1.866348      4.915414 
1 1 1 -6  12 10 o 148.198 1.9796 5243.97   139.885 5160.44   196.694 5329.46   198.980 147.003 2.8060 149.392 2.7932 -2.389038      3.959200 
1 1 1 -6  12 11 o 21.842  1.9938 114.777   20.576  131.607   28.948  97.590    29.253  23.475  2.5859 20.209  3.0355 3.266462       3.987678 
1 1 1 -6  12 12 o 53.965  2.1869 696.524   56.226  730.692   79.571  662.449   79.462  55.290  3.0180 52.639  3.1657 2.651760       4.373804 
1 1 1 -6  12 13 o 63.899  1.5506 974.948   47.245  961.713   66.554  988.393   67.079  63.461  2.1993 64.336  2.1865 -0.8748322     3.101251 
1 1 1 -6  12 14 o 46.980  1.5688 527.252   35.135  544.551   49.907  510.254   49.472  47.745  2.1921 46.215  2.2449 1.530170       3.137629 
1 1 1 -6  12 15 o 107.705 1.7284 2774.37   88.765  2788.47   125.218 2760.12   125.849 107.982 2.4318 107.428 2.4567 0.5537720      3.456757 
1 1 1 -6  12 16 o 59.717  1.5812 853.887   44.982  879.033   62.868  827.512   64.386  60.624  2.1747 58.810  2.2959 1.813984       3.162369 
1 1 1 -6  12 17 o 85.410  1.9979 1713.09   76.517  1643.52   92.640  1862.45   135.736 82.831  2.3454 87.989  3.2351 -5.158646      3.995837 
1 1 1 -6  12 18 o 60.681  3.1383 887.226   90.809  887.226   90.809  0.0000    0.0000  60.681  3.1383 ?       ?      ?              ?        
1 1 1 -6  12 19 o 63.112  1.9640 941.923   55.227  911.890   66.598  1008.05   98.821  61.637  2.2659 64.588  3.2086 -2.951736      3.928032 
1 1 1 -6  12 20 o 75.113  2.0388 1364.53   67.838  1365.61   82.042  1362.19   120.622 75.352  2.2833 74.873  3.3785 0.4791489      4.077665 
1 1 1 -6  12 21 o 100.700 2.1848 2476.24   97.883  2485.17   118.971 2457.54   172.206 101.382 2.4609 100.018 3.6107 1.364098       4.369596 
1 1 1 -6  12 22 o 48.782  1.6567 577.830   38.531  564.599   54.052  591.498   54.941  48.211  2.3512 49.353  2.3345 -1.141499      3.313326 
1 1 1 -6  12 23 o 24.026  3.1854 153.595   34.934  172.532   53.252  139.288   46.286  25.293  4.5840 22.759  4.4242 2.533838       6.370791 
1 1 1 -6  12 24 o 50.691  1.7334 641.776   41.866  638.474   57.999  645.368   60.495  50.599  2.4038 50.782  2.4982 -0.1832237     3.466874 
1 1 1 -6  12 25 o 27.691  2.0494 202.051   27.041  205.421   37.769  198.508   38.733  27.989  2.8298 27.393  2.9652 0.5964489      4.098822 
1 1 1 -6  13 1  o 136.142 2.6863 4422.58   174.393 4422.58   174.393 0.0000    0.0000  136.142 2.6863 ?       ?      ?              ?        
1 1 1 -6  13 2  f 153.893 2.8565 5651.34   209.622 5651.34   209.622 0.0000    0.0000  153.893 2.8565 ?       ?      ?              ?        
1 1 1 -6  13 3  o 87.260  1.5990 1816.20   66.530  1838.70   94.574  1794.15   93.608  87.795  2.2590 86.725  2.2635 1.070152       3.197935 
1 1 1 -6  13 4  o 122.001 2.5311 3551.10   147.251 3551.10   147.251 0.0000    0.0000  122.001 2.5311 ?       ?      ?              ?        
1 1 1 -6  13 5  o 145.828 1.9552 5074.52   135.958 5083.53   192.467 5065.55   192.081 145.957 2.7653 145.699 2.7647 0.2583771      3.910323 
1 1 1 -6  13 6  o 121.910 1.7877 3545.51   103.911 3478.29   145.824 3614.85   148.109 120.736 2.5329 123.084 2.5235 -2.347557      3.575371 
1 1 1 -6  13 7  o 54.964  1.5312 721.061   40.086  678.477   56.464  764.331   56.918  53.326  2.2205 56.601  2.1088 -3.275414      3.062326 
1 1 1 -6  13 8  o 105.958 1.6936 2679.18   85.568  2717.13   121.664 2642.03   120.370 106.700 2.3912 105.215 2.3991 1.485229       3.387283 
1 1 1 -6  13 9  o 124.394 2.5678 3680.88   151.703 3246.94   207.296 4181.26   222.602 116.530 3.7305 132.258 3.5296 -15.72720      5.135652 
1 1 1 -6  13 10 o 168.733 2.1353 6800.92   171.773 6635.40   240.648 6972.87   245.266 166.639 3.0285 170.827 3.0109 -4.187180      4.270507 
1 1 1 -6  13 11 o 113.364 1.7448 3069.08   94.316  3090.83   133.680 3047.53   133.087 113.764 2.4642 112.964 2.4707 0.8000793      3.489501 
1 1 1 -6  13 12 o 86.675  1.9973 1825.10   77.744  1887.73   96.008  1705.82   132.499 88.909  2.2645 84.442  3.2906 4.467369       3.994502 
1 1 1 -6  13 13 o 165.933 2.1202 6586.84   167.763 6561.65   236.845 6612.21   237.663 165.614 2.9991 166.251 2.9979 -0.6370392     4.240479 
1 1 1 -6  13 14 o 52.507  1.5506 658.793   38.821  656.541   54.604  661.094   55.203  52.416  2.1846 52.597  2.2010 -0.1805267     3.101114 
1 1 1 -6  13 15 o 54.127  1.5562 700.408   40.163  687.724   56.350  713.506   57.260  53.629  2.2035 54.625  2.1982 -0.9963646     3.112499 
1 1 1 -6  13 16 o 35.854  1.6806 307.818   28.690  285.806   40.208  330.649   40.948  34.544  2.4410 37.164  2.3107 -2.620022      3.361176 
1 1 1 -6  13 17 o 78.693  1.6166 1483.82   60.655  1514.62   86.229  1453.65   85.335  79.504  2.2745 77.883  2.2978 1.620506       3.233114 
1 1 1 -6  13 18 o 64.149  1.9564 1004.62   56.343  1035.44   69.516  945.620   96.192  65.708  2.2186 62.591  3.2229 3.116798       3.912709 
1 1 1 -6  13 19 o 79.121  1.6392 1502.78   61.805  1430.49   86.018  1579.92   88.864  77.151  2.3381 81.092  2.2981 -3.940498      3.278408 
1 1 1 -6  13 20 o 55.315  1.6059 736.696   42.353  732.968   59.369  740.558   60.436  55.176  2.2565 55.454  2.2855 -0.2779770     3.211718 
1 1 1 -6  13 21 o 25.881  2.8073 169.236   29.280  169.757   34.058  167.760   57.322  26.422  2.7032 25.341  4.9211 1.080988       5.614686 
1 1 1 -6  13 22 o 20.041  2.4338 101.715   22.740  96.788    32.327  106.540   31.993  19.372  3.6330 20.709  3.2397 -1.337027      4.867683 
1 1 1 -6  13 23 o 13.390  3.4102 44.346    28.164  56.921    40.390  32.444    39.292  14.525  4.9086 12.254  4.7353 2.270645       6.820390 
1 1 1 -6  13 24 o 55.032  1.7080 760.893   44.789  745.352   61.945  777.918   64.837  54.480  2.3845 55.584  2.4462 -1.103790      3.416077 
1 1 1 -6  13 25 o 14.829  3.1227 70.970    23.817  64.021    37.592  75.630    30.783  13.928  4.7354 15.730  4.0721 -1.801825      6.245474 
1 1 1 -6  14 1  o 113.646 2.4813 3082.31   134.468 3082.31   134.468 0.0000    0.0000  113.646 2.4813 ?       ?      ?              ?        
1 1 1 -6  14 2  o 182.055 3.1651 7914.02   274.772 7914.02   274.772 0.0000    0.0000  182.055 3.1651 ?       ?      ?              ?        
1 1 1 -6  14 3  o 48.612  1.5541 563.273   35.965  610.395   51.695  519.072   50.067  50.581  2.1433 46.642  2.2511 3.938583       3.108232 
1 1 1 -6  14 4  o 228.147 3.6990 12435.42  402.427 12435.42  402.427 0.0000    0.0000  228.147 3.6990 ?       ?      ?              ?        
1 1 1 -6  14 5  o 134.420 2.6513 4312.80   169.945 4312.80   169.945 0.0000    0.0000  134.420 2.6513 ?       ?      ?              ?        
1 1 1 -6  14 6  o 143.637 1.9379 4923.52   132.704 4782.82   185.733 5070.25   189.672 141.541 2.7519 145.733 2.7294 -4.192657      3.875848 
1 1 1 -6  14 7  f 80.612  1.5655 1550.61   60.171  1518.85   84.590  1583.14   85.609  79.776  2.2236 81.448  2.2042 -1.671585      3.131017 
1 1 1 -6  14 8  o 54.480  1.5285 708.997   39.639  658.482   55.888  760.129   56.229  52.524  2.2314 56.436  2.0894 -3.912323      3.056949 
1 1 1 -6  14 9  o 75.311  2.1849 1355.76   78.417  1297.16   110.573 1415.06   111.228 73.670  3.1476 76.951  3.0312 -3.281906      4.369835 
1 1 1 -6  14 10 o 194.963 2.3467 9089.45   218.164 9195.56   309.818 8985.10   307.258 196.093 3.3133 193.834 3.3242 2.258942       4.693470 
1 1 1 -6  14 11 o 101.679 1.6763 2469.29   81.276  2469.94   115.055 2468.63   114.828 101.692 2.3727 101.666 2.3686 0.2659607E-01  3.352594 
1 1 1 -6  14 12 o 154.423 2.0308 5702.69   149.537 5686.22   211.000 5719.32   211.957 154.199 2.8696 154.646 2.8743 -0.4473877     4.061514 
1 1 1 -6  14 13 o 54.894  1.5462 719.795   40.451  686.949   56.700  753.838   57.725  53.618  2.2177 56.171  2.1551 -2.553200      3.092347 
1 1 1 -6  14 14 o 55.905  1.5434 747.195   41.141  732.636   58.087  761.850   58.278  55.358  2.2005 56.453  2.1649 -1.095375      3.086892 
1 1 1 -6  14 15 o 71.049  1.5764 1207.34   53.398  1175.40   74.740  1240.65   76.316  70.089  2.2363 72.010  2.2225 -1.920738      3.152841 
1 1 1 -6  14 16 o 35.927  1.6666 310.049   28.479  325.662   39.583  293.296   41.004  36.875  2.2511 34.979  2.4583 1.895493       3.333294 
1 1 1 -6  14 17 o 106.813 1.7424 2738.06   88.741  2711.71   124.773 2765.03   126.237 106.293 2.4617 107.332 2.4665 -1.038605      3.484742 
1 1 1 -6  14 18 o 37.405  2.0132 329.659   34.391  312.398   42.388  362.905   58.828  36.053  2.4656 38.756  3.1832 -2.702679      4.026400 
1 1 1 -6  14 19 o 57.898  1.5960 805.264   44.035  765.503   61.336  847.556   63.258  56.420  2.2798 59.377  2.2342 -2.956890      3.192048 
1 1 1 -6  14 20 o 54.832  1.6164 724.976   42.233  717.429   58.500  733.191   61.033  54.544  2.2492 55.119  2.3221 -0.5754204     3.232816 
1 1 1 -6  14 21 o 14.559  2.7304 54.811    19.528  66.554    27.596  43.034    27.636  16.061  3.6819 13.056  4.0327 3.004425       5.460703 
1 1 1 -6  14 22 o 11.532  2.7308 26.868    19.115  5.9288    25.317  54.634    29.154  8.7045  3.6413 14.360  4.0707 -5.655914      5.461685 
1 1 1 -6  14 23 o 13.660  2.8878 38.246    21.571  11.426    26.388  92.261    37.449  9.1766  3.7665 18.144  4.3785 -8.967330      5.775629 
1 1 1 -6  14 24 o 12.327  2.8862 43.156    19.635  40.942    26.127  46.030    29.762  12.030  3.9450 12.623  4.2139 -0.5930281     5.772336 
1 1 1 -6  14 25 o 12.101  3.4479 45.200    29.019  36.023    35.331  64.225    50.870  11.055  4.4230 13.147  5.2905 -2.091530      6.895798 
1 1 1 -6  15 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -6  15 2  o 234.556 2.6778 13155.38  299.502 13140.93  423.993 13169.77  423.129 234.426 3.7929 234.686 3.7810 -0.2592621     5.355540 
1 1 1 -6  15 3  o 63.448  1.5246 960.641   46.126  969.978   65.543  951.479   64.925  63.753  2.1560 63.143  2.1563 0.6108398      3.049234 
1 1 1 -6  15 4  o 227.887 2.6207 12394.50  284.529 11777.62  393.254 13072.20  412.184 221.945 3.7157 233.829 3.6967 -11.88342      5.241389 
1 1 1 -6  15 5  o 134.189 1.8771 4299.48   120.112 4263.14   169.163 4336.42   170.572 133.618 2.6550 134.761 2.6544 -1.143585      3.754275 
1 1 1 -6  15 6  o 134.487 2.6474 4319.17   169.778 4319.17   169.778 0.0000    0.0000  134.487 2.6474 ?       ?      ?              ?        
1 1 1 -6  15 7  o 232.055 2.6590 12882.54  294.224 12785.32  414.090 12981.67  418.131 231.172 3.7565 232.939 3.7643 -1.766617      5.318012 
1 1 1 -6  15 8  o 130.540 1.8516 4069.93   115.253 4018.63   162.296 4122.12   163.696 129.710 2.6239 131.371 2.6131 -1.660538      3.703163 
1 1 1 -6  15 9  o 46.111  2.1690 509.483   47.576  476.197   67.987  541.425   66.599  44.626  3.1949 47.595  2.9344 -2.969067      4.337998 
1 1 1 -6  15 10 o 101.631 1.6819 2467.10   81.507  2501.29   115.459 2433.15   115.079 102.334 2.3661 100.928 2.3911 1.405479       3.363891 
1 1 1 -6  15 11 o 34.790  1.6306 289.164   27.047  286.170   38.392  292.114   38.111  34.610  2.3263 34.969  2.2855 -0.3588448     3.261162 
1 1 1 -6  15 12 o 198.174 2.3800 9409.01   224.891 9263.02   315.689 9559.42   320.454 196.613 3.3672 199.735 3.3646 -3.121628      4.760065 
1 1 1 -6  15 13 o 60.863  1.5517 885.446   45.031  872.290   63.433  898.813   63.936  60.406  2.2022 61.319  2.1866 -0.9126205     3.103351 
1 1 1 -6  15 14 o 70.288  1.5731 1181.78   52.708  1141.65   74.177  1222.70   74.908  69.080  2.2518 71.496  2.1972 -2.415703      3.146171 
1 1 1 -6  15 15 o 82.562  1.9820 1649.13   73.732  1594.72   125.938 1677.50   90.949  81.425  3.2435 83.698  2.2788 -2.272057      3.963979 
1 1 1 -6  15 16 o 84.760  1.6231 1721.84   65.593  1687.91   92.051  1756.83   93.490  83.911  2.3005 85.609  2.2902 -1.697983      3.246106 
1 1 1 -6  15 17 o 32.178  1.7624 248.741   27.036  256.374   38.433  241.264   38.039  32.669  2.4671 31.687  2.5174 0.9822006      3.524756 
1 1 1 -6  15 18 o 48.665  1.6191 569.110   37.566  581.884   53.225  556.429   53.029  49.213  2.2681 48.117  2.3111 1.095512       3.238125 
1 1 1 -6  15 19 o 57.424  1.5941 793.048   43.624  764.186   60.465  824.381   63.000  56.337  2.2507 58.512  2.2579 -2.174957      3.188124 
1 1 1 -6  15 20 o 48.757  1.6313 573.846   37.864  529.851   52.420  621.846   54.753  46.793  2.3493 50.720  2.2639 -3.926365      3.262523 
1 1 1 -6  15 21 o 13.746  2.8185 48.864    19.517  46.180    26.664  51.962    28.647  13.370  3.9249 14.122  4.0462 -0.7526550     5.637094 
1 1 1 -6  15 22 o 42.499  1.7160 444.062   34.728  416.453   47.786  474.964   50.556  41.096  2.4385 43.902  2.4150 -2.806057      3.431957 
1 1 1 -6  15 23 o 36.632  1.8463 338.030   32.075  329.973   42.974  348.163   48.195  36.236  2.4870 37.028  2.7296 -0.7918625     3.692682 
1 1 1 -6  15 24 o 17.139  2.7161 85.829    21.568  84.906    29.092  86.956    32.139  17.180  3.6631 17.097  4.0112 0.8264732E-01  5.432125 
1 1 1 -6  16 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -6  16 2  o 136.704 2.6873 4463.72   175.178 4463.72   175.178 0.0000    0.0000  136.704 2.6873 ?       ?      ?              ?        
1 1 1 -6  16 3  o 40.242  2.1720 386.565   41.679  0.0000    0.0000  386.565   41.679  ?       ?      40.242  2.1720 ?              ?        
1 1 1 -6  16 4  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -6  16 5  o 74.382  2.1860 1320.75   77.536  1320.75   77.536  0.0000    0.0000  74.382  2.1860 ?       ?      ?              ?        
1 1 1 -6  16 6  o 164.449 2.0992 6462.66   164.606 6548.52   233.586 6377.96   231.998 165.535 2.9592 163.362 2.9782 2.172440       4.198383 
1 1 1 -6  16 7  o 117.222 1.7658 3276.55   98.591  3068.57   136.633 3502.47   142.403 113.345 2.5280 121.099 2.4660 -7.753983      3.531557 
1 1 1 -6  16 8  o 162.251 2.0857 6293.26   161.370 6306.20   228.319 6280.34   228.103 162.418 2.9480 162.084 2.9513 0.3337555      4.171410 
1 1 1 -6  16 9  o 30.376  1.9934 218.185   27.768  212.112   34.568  229.233   46.622  29.797  2.4328 30.955  3.1585 -1.158085      3.986800 
1 1 1 -6  16 10 o 35.074  1.6177 294.223   27.024  308.344   38.014  279.795   38.424  35.928  2.2189 34.220  2.3547 1.707676       3.235417 
1 1 1 -6  16 11 o 203.037 2.4224 9880.21   234.521 10009.50  333.265 9753.38   330.082 204.354 3.4200 201.719 3.4316 2.635040       4.844790 
1 1 1 -6  16 12 o 115.938 1.7721 3215.65   97.967  3187.43   138.150 3244.21   138.947 115.426 2.5100 116.450 2.5022 -1.024834      3.544147 
1 1 1 -6  16 13 o 52.281  1.8664 632.600   44.405  727.678   77.219  585.624   54.278  55.088  2.9396 49.474  2.3007 5.614323       3.732867 
1 1 1 -6  16 14 o 27.460  1.8126 180.719   23.726  180.033   33.083  181.444   34.046  27.408  2.5313 27.512  2.5952 -0.1035595     3.625241 
1 1 1 -6  16 15 o 65.459  2.2301 1029.15   69.463  939.307   95.932  1128.18   100.713 62.449  3.2215 68.469  3.0847 -6.019787      4.460180 
1 1 1 -6  16 16 o 42.374  1.6060 430.684   32.448  421.741   45.735  439.749   46.043  41.930  2.2874 42.819  2.2550 -0.8894958     3.212083 
1 1 1 -6  16 17 o 52.634  1.5858 664.631   39.786  640.193   55.470  690.524   57.096  51.636  2.2528 53.631  2.2326 -1.994728      3.171687 
1 1 1 -6  16 18 f 44.197  1.6213 469.733   34.159  458.946   47.562  481.224   49.089  43.675  2.2837 44.720  2.3020 -1.044224      3.242626 
1 1 1 -6  16 19 o 36.341  1.7155 319.277   29.715  321.159   41.481  317.294   42.586  36.459  2.3860 36.222  2.4655 0.2362022      3.430995 
1 1 1 -6  16 20 o 11.505  2.6317 30.954    17.255  16.458    24.339  45.602    24.467  9.6850  3.7313 13.325  3.7124 -3.640217      5.263498 
1 1 1 -6  16 21 o 63.930  1.6315 997.886   49.694  943.599   69.070  1056.14   71.551  62.113  2.3320 65.747  2.2822 -3.634773      3.262915 
1 1 1 -6  16 22 o 9.9639  2.6557 20.282    17.743  30.440    24.424  8.9334    25.817  11.031  3.8148 8.8971  3.6956 2.133521       5.311368 
1 1 1 -6  16 23 o 36.267  1.7769 333.665   30.672  317.635   41.831  352.305   45.109  35.357  2.4811 37.177  2.5445 -1.820377      3.553898 
1 1 1 -6  16 24 o 13.322  3.0837 55.373    21.771  67.691    36.995  48.848    26.927  14.103  4.6977 12.540  3.9961 1.562958       6.167456 
1 1 1 -6  17 1  o 99.420  2.3651 2360.62   112.124 2360.62   112.124 0.0000    0.0000  99.420  2.3651 ?       ?      ?              ?        
1 1 1 -6  17 2  o 49.825  1.5392 592.628   36.558  596.130   52.458  589.322   50.975  49.967  2.2016 49.683  2.1516 0.2845535      3.078405 
1 1 1 -6  17 3  o 94.028  1.6310 2111.06   73.128  2132.35   104.014 2090.25   102.832 94.497  2.3083 93.559  2.3049 0.9373779      3.262053 
1 1 1 -6  17 4  o 48.799  1.5062 568.519   35.049  566.211   49.437  570.850   49.696  48.699  2.1289 48.898  2.1313 -0.1990204     3.012401 
1 1 1 -6  17 5  o 129.870 2.6008 4029.53   161.061 4029.53   161.061 0.0000    0.0000  129.870 2.6008 ?       ?      ?              ?        
1 1 1 -6  17 6  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -6  17 7  o 94.606  1.6335 2137.52   73.684  2095.41   103.605 2180.61   104.816 93.662  2.3197 95.549  2.3005 -1.886520      3.267015 
1 1 1 -6  17 8  o 69.626  1.5475 1157.81   51.340  1218.95   73.124  1098.38   72.099  71.441  2.1465 67.811  2.2297 3.629684       3.094998 
1 1 1 -6  17 9  o 95.708  1.6521 2188.84   75.396  2218.93   106.948 2159.11   106.308 96.363  2.3275 95.053  2.3454 1.309364       3.304237 
1 1 1 -6  17 10 o 139.130 1.9166 4631.35   127.151 4589.11   179.350 4674.05   180.293 138.491 2.7158 139.769 2.7051 -1.277695      3.833169 
1 1 1 -6  17 11 o 146.225 1.9773 5119.66   137.859 5219.79   196.122 5021.86   193.824 147.641 2.7857 144.810 2.8069 2.830978       3.954611 
1 1 1 -6  17 12 o 30.397  1.6995 221.526   24.581  205.957   34.885  236.879   34.643  29.330  2.4943 31.464  2.3090 -2.134089      3.398950 
1 1 1 -6  17 13 o 51.666  2.1852 642.273   53.718  593.944   76.023  690.464   75.915  49.706  3.2074 53.625  2.9688 -3.918304      4.370487 
1 1 1 -6  17 14 o 31.501  1.6688 238.017   25.050  243.872   35.080  231.924   35.783  31.901  2.3061 31.102  2.4127 0.7987251      3.337572 
1 1 1 -6  17 15 o 87.611  2.3220 1851.74   96.970  1781.11   135.793 1925.23   138.520 85.897  3.3153 89.325  3.2521 -3.428490      4.644022 
1 1 1 -6  17 16 o 70.568  1.5911 1195.21   53.537  1185.98   75.323  1204.62   76.109  70.293  2.2471 70.842  2.2530 -0.5489883     3.182100 
1 1 1 -6  17 17 o 108.037 1.7572 2810.48   90.521  2790.84   127.028 2830.75   129.026 107.658 2.4744 108.416 2.4958 -0.7578125     3.514483 
1 1 1 -6  17 18 o 28.796  1.8503 201.614   24.955  155.897   34.686  250.668   35.929  25.352  2.8692 32.239  2.3371 -6.887768      3.700616 
1 1 1 -6  17 19 o 45.237  1.6307 495.208   35.165  488.400   49.007  502.434   50.489  44.922  2.2878 45.552  2.3244 -0.6299324     3.261392 
1 1 1 -6  17 20 o 57.037  1.9561 787.349   50.678  841.018   87.053  759.837   62.329  58.240  3.1346 55.834  2.3410 2.406013       3.912298 
1 1 1 -6  17 21 o 24.724  2.5683 159.357   27.583  155.958   47.592  161.076   33.848  24.035  4.3109 25.414  2.7931 -1.378792      5.136620 
1 1 1 -6  17 22 o 10.667  2.6736 25.150    18.444  5.4624    25.856  45.550    26.319  8.5075  3.6249 12.826  3.9311 -4.318939      5.347279 
1 1 1 -6  17 23 o 24.745  2.0206 160.858   23.750  153.281   31.951  170.213   35.503  24.167  2.7726 25.323  2.9402 -1.155930      4.041274 
1 1 1 -6  18 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -6  18 2  o 126.642 1.8298 3833.10   110.497 3818.09   156.475 3848.02   156.060 126.393 2.5962 126.890 2.5792 -0.4963455     3.659574 
1 1 1 -6  18 3  o 40.899  1.5547 399.292   30.271  431.777   43.389  368.488   42.252  42.521  2.1399 39.278  2.2559 3.243244       3.109387 
1 1 1 -6  18 4  o 123.216 1.7984 3627.77   105.651 3544.87   148.617 3712.47   150.223 121.791 2.5590 124.640 2.5275 -2.849464      3.596796 
1 1 1 -6  18 5  o 41.415  2.1453 409.635   42.366  409.635   42.366  0.0000    0.0000  41.415  2.1453 ?       ?      ?              ?        
1 1 1 -6  18 6  o 120.876 2.5242 3492.30   145.492 3492.30   145.492 0.0000    0.0000  120.876 2.5242 ?       ?      ?              ?        
1 1 1 -6  18 7  o 85.793  1.5883 1757.98   64.957  1693.91   90.978  1824.60   92.774  84.198  2.2660 87.389  2.2263 -3.191132      3.176667 
1 1 1 -6  18 8  o 38.262  1.9340 353.419   33.284  340.643   57.025  360.021   40.991  37.710  3.1712 38.814  2.2147 -1.104122      3.868013 
1 1 1 -6  18 9  o 78.364  1.5732 1467.88   58.785  1488.39   83.429  1447.66   82.844  78.908  2.2172 77.820  2.2325 1.088448       3.146453 
1 1 1 -6  18 10 o 64.177  1.5307 984.737   46.842  988.256   66.610  981.294   65.884  64.290  2.1728 64.065  2.1567 0.2255325      3.061391 
1 1 1 -6  18 11 o 53.123  1.5300 675.027   38.758  682.075   54.996  668.073   54.629  53.399  2.1598 52.848  2.1678 0.5515709      3.060090 
1 1 1 -6  18 12 o 61.365  1.5407 901.296   45.082  891.718   63.537  911.007   63.976  61.037  2.1830 61.694  2.1747 -0.6575089     3.081349 
1 1 1 -6  18 13 o 72.035  2.2285 1248.82   76.491  1315.42   109.069 1184.37   107.301 73.937  3.0936 70.133  3.2085 3.804001       4.456959 
1 1 1 -6  18 14 o 64.347  1.5528 992.484   47.644  981.677   67.021  1003.53   67.742  63.993  2.1963 64.702  2.1957 -0.7083015     3.105593 
1 1 1 -6  18 15 o 33.010  2.4944 260.494   38.801  210.163   51.976  323.853   58.316  29.429  3.7038 36.591  3.3422 -7.162251      4.988839 
1 1 1 -6  18 16 o 94.749  1.6802 2158.41   75.899  2101.35   106.298 2217.75   108.409 93.469  2.3849 96.029  2.3675 -2.559937      3.360472 
1 1 1 -6  18 17 o 59.874  3.1674 871.528   90.433  871.528   90.433  0.0000    0.0000  59.874  3.1674 ?       ?      ?              ?        
1 1 1 -6  18 18 o 59.786  1.6043 863.706   45.718  830.967   64.373  897.023   64.940  58.631  2.3025 60.941  2.2347 -2.309994      3.208623 
1 1 1 -6  18 19 o 10.780  2.6033 25.971    17.165  39.851    23.000  8.5247    25.787  12.489  3.6394 9.0710  3.7232 3.418203       5.206500 
1 1 1 -6  18 20 o 36.143  2.5340 333.334   43.343  347.312   58.737  316.623   64.224  37.138  3.3167 35.148  3.8319 1.990089       5.067901 
1 1 1 -6  18 21 o 48.753  1.6597 589.276   38.564  572.649   53.468  607.303   55.673  48.047  2.3337 49.458  2.3607 -1.410110      3.319450 
1 1 1 -6  18 22 o 9.4873  2.6058 19.635    16.975  23.257    22.995  15.297    25.163  9.8146  3.6615 9.1600  3.7087 0.6545973      5.211572 
1 1 1 -6  18 23 o 10.138  2.7303 27.868    18.128  25.726    23.888  30.777    27.838  9.8025  3.7158 10.473  4.0013 -0.6707687     5.460542 
1 1 1 -6  19 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -6  19 2  o 38.374  1.5958 352.565   28.956  412.987   41.587  295.702   40.343  41.577  2.0976 35.171  2.4055 6.406883       3.191584 
1 1 1 -6  19 3  o 75.804  1.5540 1373.38   56.143  1319.30   79.248  1427.88   79.550  74.303  2.2367 77.306  2.1580 -3.003136      3.107976 
1 1 1 -6  19 4  o 39.760  1.5360 378.680   28.968  331.696   40.741  426.719   41.196  37.254  2.2934 42.265  2.0440 -5.010979      3.072076 
1 1 1 -6  19 5  o 52.542  2.1084 659.591   52.826  659.591   52.826  0.0000    0.0000  52.542  2.1084 ?       ?      ?              ?        
1 1 1 -6  19 6  o 101.908 1.6771 2478.95   81.386  2301.09   112.819 2671.93   117.519 98.098  2.4118 105.718 2.3312 -7.619598      3.354280 
1 1 1 -6  19 7  o 67.303  2.1381 1082.66   68.618  1082.66   68.618  0.0000    0.0000  67.303  2.1381 ?       ?      ?              ?        
1 1 1 -6  19 8  o 81.616  2.2367 1597.51   87.037  1634.09   123.535 1561.46   122.646 82.547  3.1384 80.684  3.1878 1.862968       4.473402 
1 1 1 -6  19 9  o 72.434  1.5509 1254.90   53.566  1245.64   75.622  1264.22   75.886  72.165  2.1976 72.702  2.1889 -0.5373230     3.101709 
1 1 1 -6  19 10 o 22.228  1.8931 118.595   20.037  112.818   28.576  124.182   28.102  21.691  2.7628 22.765  2.5888 -1.074160      3.786153 
1 1 1 -6  19 11 o 49.546  1.5423 587.688   36.438  586.379   51.677  588.982   51.388  49.490  2.1898 49.601  2.1726 -0.1113167     3.084698 
1 1 1 -6  19 12 f 107.578 1.7292 2775.62   88.705  2763.00   125.255 2788.32   125.643 107.332 2.4473 107.824 2.4437 -0.4917145     3.458424 
1 1 1 -6  19 13 o 71.135  2.2272 1220.17   75.543  1208.90   107.162 1231.29   106.510 70.802  3.1740 71.467  3.1254 -0.6649551     4.454478 
1 1 1 -6  19 14 o 101.300 1.7055 2465.01   82.383  2445.55   116.155 2484.71   116.863 100.897 2.4142 101.703 2.4097 -0.8059082     3.411006 
1 1 1 -6  19 15 o 79.695  1.9880 1528.88   70.947  1521.87   86.514  1543.27   123.972 79.579  2.2798 79.811  3.2575 -0.2317505     3.976025 
1 1 1 -6  19 16 o 19.041  2.3193 90.351    20.322  73.080    28.687  107.751   28.794  16.986  3.6503 21.097  2.8623 -4.110147      4.638671 
1 1 1 -6  19 17 o 35.588  1.7323 308.931   29.008  251.816   40.998  366.190   41.049  32.218  2.6685 38.957  2.2097 -6.739101      3.464658 
1 1 1 -6  19 18 o 10.728  2.6914 25.595    17.255  25.384    23.958  25.823    24.872  10.663  3.7719 10.793  3.8404 -0.1298170     5.382893 
1 1 1 -6  19 19 o 48.667  2.0636 600.107   44.749  545.467   76.404  628.636   55.209  46.587  3.4393 50.747  2.2815 -4.160503      4.127235 
1 1 1 -6  19 20 o 32.141  2.6595 264.979   40.417  238.542   53.114  301.344   62.293  30.328  3.6727 33.954  3.8474 -3.626160      5.318964 
1 1 1 -6  19 21 o 27.531  1.8817 191.917   24.641  175.411   33.636  211.035   36.200  26.242  2.6880 28.820  2.6341 -2.578228      3.763480 
1 1 1 -6  19 22 o 10.455  2.6871 26.056    18.388  8.4430    24.846  47.388    27.343  8.3524  3.5560 12.558  4.0295 -4.205645      5.374192 
1 1 1 -6  20 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -6  20 2  o 48.383  1.5208 559.760   35.077  575.071   49.608  544.451   49.604  49.047  2.1211 47.720  2.1799 1.327145       3.041538 
1 1 1 -6  20 3  o 91.443  1.6228 1997.59   70.640  1839.23   98.258  2167.00   101.626 87.689  2.3499 95.196  2.2387 -7.507401      3.245583 
1 1 1 -6  20 4  o 50.943  1.4956 621.030   36.276  582.240   51.324  659.753   51.280  49.348  2.1811 52.539  2.0469 -3.190975      2.991122 
1 1 1 -6  20 5  o 80.477  2.2155 1548.76   85.021  1548.76   85.021  0.0000    0.0000  80.477  2.2155 ?       ?      ?              ?        
1 1 1 -6  20 6  o 87.046  2.2523 1812.39   93.487  1812.39   93.487  0.0000    0.0000  87.046  2.2523 ?       ?      ?              ?        
1 1 1 -6  20 7  o 80.023  1.5764 1529.43   60.024  1393.89   83.193  1676.60   86.689  76.324  2.2858 83.722  2.1714 -7.397575      3.152807 
1 1 1 -6  20 8  o 108.228 3.4443 2817.56   177.756 0.0000    0.0000  2817.56   177.756 ?       ?      108.228 3.4443 ?              ?        
1 1 1 -6  20 9  o 42.228  1.5354 426.911   30.909  438.587   43.700  415.223   43.723  42.808  2.1408 41.648  2.2016 1.160351       3.070827 
1 1 1 -6  20 10 o 46.125  1.5326 509.525   33.705  516.446   47.529  502.524   47.805  46.442  2.1462 45.808  2.1885 0.6341515      3.065274 
1 1 1 -6  20 11 o 82.882  1.6025 1646.64   63.334  1639.94   89.527  1653.36   89.609  82.713  2.2699 83.052  2.2627 -0.3390579     3.204973 
1 1 1 -6  20 12 o 75.424  2.2404 1364.31   80.578  0.0000    0.0000  1364.31   80.578  ?       ?      75.424  2.2404 ?              ?        
1 1 1 -6  20 13 o 113.475 1.7745 3095.34   96.014  3062.77   135.072 3128.60   136.508 112.872 2.5096 114.078 2.5094 -1.206596      3.548956 
1 1 1 -6  20 14 o 80.721  2.2887 1566.02   88.097  1566.02   88.097  0.0000    0.0000  80.721  2.2887 ?       ?      ?              ?        
1 1 1 -6  20 15 o 21.755  2.1038 114.631   21.818  118.308   31.273  111.145   30.453  22.095  2.9682 21.414  2.9823 0.6810036      4.207661 
1 1 1 -6  20 16 o 105.958 1.7496 2715.32   88.390  2668.30   124.082 2763.76   125.945 105.025 2.4776 106.892 2.4709 -1.866318      3.499131 
1 1 1 -6  20 17 o 69.110  1.6036 1156.47   52.833  1126.88   73.695  1187.75   75.783  68.202  2.2660 70.018  2.2698 -1.815956      3.207275 
1 1 1 -6  20 18 o 54.691  1.6102 727.472   41.943  680.265   58.034  779.092   60.686  52.823  2.3040 56.559  2.2501 -3.735725      3.220472 
1 1 1 -6  20 19 f 39.767  2.3715 405.122   44.519  350.982   63.945  456.046   62.017  36.957  3.6285 42.577  3.0546 -5.619877      4.743051 
1 1 1 -6  20 20 o 12.765  3.1554 43.588    21.677  45.484    24.505  36.767    46.480  12.873  3.7581 12.657  5.0698 0.2162714      6.310804 
1 1 1 -6  20 21 o 31.920  2.1835 260.526   31.367  240.119   37.974  304.357   55.653  30.501  2.6109 33.340  3.5006 -2.839045      4.367061 
1 1 1 -6  20 22 o 30.390  1.8747 246.240   27.111  233.214   36.925  261.474   39.933  29.560  2.6196 31.219  2.6824 -1.659040      3.749336 
1 1 1 -6  21 1  o 50.884  1.9397 634.781   44.054  580.066   75.468  663.062   54.258  49.127  3.2215 52.640  2.1616 -3.512699      3.879477 
1 1 1 -6  21 2  o 52.728  1.9280 675.306   45.061  642.559   79.115  691.030   54.822  51.713  3.2083 53.743  2.1392 -2.030079      3.856087 
1 1 1 -6  21 3  o 45.254  1.5391 490.791   33.095  440.706   46.570  541.897   47.042  42.910  2.2759 47.598  2.0726 -4.687622      3.078246 
1 1 1 -6  21 4  o 56.859  1.5048 773.176   40.792  795.545   58.258  751.659   57.136  57.666  2.1186 56.051  2.1377 1.614853       3.009674 
1 1 1 -6  21 5  o 45.917  1.5066 505.448   32.833  445.866   46.127  566.640   46.745  43.160  2.2413 48.674  2.0140 -5.513813      3.013220 
1 1 1 -6  21 6  o 48.826  1.4962 570.482   34.819  546.944   48.987  594.515   49.500  47.806  2.1489 49.847  2.0825 -2.041286      2.992445 
1 1 1 -6  21 7  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -6  21 8  o 73.534  2.1943 1299.91   76.818  1200.76   107.115 1404.90   110.225 70.632  3.1803 76.435  3.0242 -5.802940      4.388605 
1 1 1 -6  21 9  o 79.542  1.5769 1515.92   59.803  1479.81   84.054  1552.94   85.103  78.580  2.2432 80.503  2.2169 -1.923096      3.153820 
1 1 1 -6  21 10 o 94.543  1.6491 2144.15   74.346  2150.08   105.116 2138.22   105.166 94.675  2.3284 94.411  2.3360 0.2634125      3.298190 
1 1 1 -6  21 11 o 54.269  2.1735 706.272   56.246  706.272   56.246  0.0000    0.0000  54.269  2.1735 ?       ?      ?              ?        
1 1 1 -6  21 12 o 45.682  1.5705 501.544   34.133  542.499   48.396  461.008   48.148  47.552  2.1343 43.813  2.3046 3.739357       3.141076 
1 1 1 -6  21 13 o 122.713 1.8361 3628.75   107.437 3639.55   151.636 3617.86   152.243 122.901 2.5874 122.525 2.6057 0.3758316      3.672130 
1 1 1 -6  21 14 o 52.829  2.2313 671.713   56.209  0.0000    0.0000  671.713   56.209  ?       ?      52.829  2.2313 ?              ?        
1 1 1 -6  21 15 o 85.190  1.6419 1752.47   66.693  1745.29   93.716  1759.84   94.931  85.018  2.3116 85.362  2.3322 -0.3440933     3.283708 
1 1 1 -6  21 16 o 53.277  1.5871 687.245   40.318  688.138   56.683  686.331   57.359  53.317  2.2295 53.237  2.2595 0.8087540E-01  3.174239 
1 1 1 -6  21 17 o 54.208  1.8913 692.572   46.356  636.627   56.226  811.302   81.910  51.122  2.3065 57.293  2.9982 -6.170971      3.782688 
1 1 1 -6  21 18 o 34.708  1.7046 295.800   28.131  266.389   38.882  328.106   40.751  32.869  2.4807 36.546  2.3384 -3.676720      3.409121 
1 1 1 -6  21 19 o 30.322  2.6384 241.151   38.017  264.733   56.645  221.823   51.282  31.644  3.7540 29.000  3.7083 2.643442       5.276733 
1 1 1 -6  21 20 o 39.370  1.7267 394.105   32.346  401.536   44.622  385.876   46.956  39.852  2.3481 38.887  2.5322 0.9649086      3.453372 
1 1 1 -6  21 21 o 9.7879  2.4686 17.387    16.846  -8.1881   22.483  50.130    25.439  6.7424  3.0905 12.833  3.8503 -6.090889      4.937191 
1 1 1 -6  22 1  o 69.882  1.5561 1169.48   51.841  1155.09   72.314  1184.71   74.357  69.443  2.1838 70.322  2.2174 -0.8796616     3.112226 
1 1 1 -6  22 2  o 46.741  2.1501 523.179   47.923  523.179   47.923  0.0000    0.0000  46.741  2.1501 ?       ?      ?              ?        
1 1 1 -6  22 3  o 33.584  2.2210 270.168   35.568  0.0000    0.0000  270.168   35.568  ?       ?      33.584  2.2210 ?              ?        
1 1 1 -6  22 4  o 53.797  2.1613 693.095   55.443  693.095   55.443  0.0000    0.0000  53.797  2.1613 ?       ?      ?              ?        
1 1 1 -6  22 5  o 67.474  1.8984 1124.69   57.135  999.180   97.161  1191.04   70.640  64.422  3.1628 70.527  2.1005 -6.104492      3.796750 
1 1 1 -6  22 6  o 39.363  2.9650 372.717   55.654  372.717   55.654  0.0000    0.0000  39.363  2.9650 ?       ?      ?              ?        
1 1 1 -6  22 7  o 67.814  1.9052 1125.96   57.923  1040.93   98.672  1170.67   71.548  65.727  3.1482 69.900  2.1466 -4.172287      3.810375 
1 1 1 -6  22 8  o 100.269 2.3768 2425.88   113.592 2335.71   158.179 2521.91   163.227 98.342  3.3731 102.196 3.3495 -3.853951      4.753597 
1 1 1 -6  22 9  o 27.431  1.7642 181.060   22.937  156.434   32.071  206.847   32.818  25.507  2.6368 29.356  2.3444 -3.849272      3.528342 
1 1 1 -6  22 10 o 35.959  1.6025 310.666   27.400  281.802   38.487  340.332   39.018  34.254  2.3563 37.664  2.1725 -3.410114      3.204951 
1 1 1 -6  22 11 o 109.424 1.7426 2880.08   90.918  2938.93   129.161 2822.28   128.002 110.538 2.4504 108.311 2.4784 2.226723       3.485217 
1 1 1 -6  22 12 o 39.835  1.6198 383.034   30.598  429.241   43.284  336.880   43.259  42.266  2.1476 37.404  2.4254 4.862068       3.239524 
1 1 1 -6  22 13 o 87.173  2.0107 1832.34   78.683  1815.15   96.081  1867.35   137.100 86.787  2.3217 87.560  3.2836 -0.7736969     4.021458 
1 1 1 -6  22 14 o 19.029  3.0086 101.580   29.073  32.876    45.103  150.417   38.027  13.255  5.0863 24.803  3.2151 -11.54790      6.017250 
1 1 1 -6  22 15 o 49.762  1.5773 599.627   37.424  606.365   52.732  592.789   53.122  50.051  2.2094 49.473  2.2518 0.5778160      3.154676 
1 1 1 -6  22 16 o 25.675  1.9146 161.823   23.439  164.104   33.278  159.577   33.020  25.857  2.6990 25.493  2.7163 0.3638077      3.829228 
1 1 1 -6  22 17 o 39.592  1.6628 384.654   31.383  373.779   43.781  396.147   45.009  39.016  2.3533 40.168  2.3498 -1.152126      3.325596 
1 1 1 -6  22 18 o 41.400  1.6439 425.258   32.400  397.857   45.786  452.742   45.855  40.011  2.3998 42.789  2.2473 -2.777706      3.287772 
1 1 1 -6  22 19 o 11.771  2.8097 34.672    18.970  20.903    24.449  55.498    30.069  9.7079  3.7398 13.833  4.1941 -4.125314      5.619306 
1 1 1 -6  22 20 o 14.169  2.7157 58.280    18.916  44.727    24.893  76.799    29.098  12.261  3.8340 16.076  3.8472 -3.815201      5.431421 
1 1 1 -6  23 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -6  23 2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -6  23 3  o 9.5362  2.4676 17.620    14.606  15.620    19.787  20.014    21.650  9.1504  3.3998 9.9219  3.5774 -0.7715712     4.935225 
1 1 1 -6  23 4  o 32.403  2.4628 250.957   37.807  280.320   57.607  228.740   50.109  34.041  3.5489 30.766  3.4156 3.274508       4.925543 
1 1 1 -6  23 5  o 35.672  2.2952 304.702   38.528  380.340   57.159  241.720   52.158  39.726  3.0173 31.617  3.4595 8.109343       4.590487 
1 1 1 -6  23 6  o 68.795  2.2038 1141.68   72.276  1105.10   101.611 1179.15   102.826 67.672  3.1489 69.919  3.0841 -2.247688      4.407583 
1 1 1 -6  23 7  o 22.356  1.8165 120.229   19.342  113.154   27.278  127.383   27.431  21.689  2.6374 23.023  2.4987 -1.333763      3.633096 
1 1 1 -6  23 8  f 22.865  3.3378 126.528   36.393  126.528   36.393  0.0000    0.0000  22.865  3.3378 ?       ?      ?              ?        
1 1 1 -6  23 9  o 111.493 2.1484 2976.00   107.178 2924.19   130.206 3084.87   188.752 110.252 2.4766 112.735 3.5112 -2.482971      4.296748 
1 1 1 -6  23 10 o 35.239  1.6170 299.108   27.119  315.989   38.033  281.648   38.679  36.263  2.1995 34.214  2.3708 2.048717       3.233902 
1 1 1 -6  23 11 f 61.326  1.5393 904.516   45.011  902.010   63.265  907.086   64.052  61.243  2.1663 61.410  2.1873 -0.1669388     3.078552 
1 1 1 -6  23 12 o 56.098  1.5471 758.023   41.383  768.143   58.905  748.160   58.151  56.467  2.1876 55.728  2.1883 0.7394867      3.094221 
1 1 1 -6  23 13 o 37.589  1.6304 341.566   29.219  333.157   41.141  350.126   41.507  37.118  2.3244 38.060  2.2870 -0.9420662     3.260876 
1 1 1 -6  23 14 o 13.851  4.3450 48.642    31.941  0.0000    0.0000  48.642    31.941  ?       ?      13.851  4.3450 ?              ?        
1 1 1 -6  23 15 o 27.471  1.7660 184.623   23.131  182.505   32.839  186.708   32.586  27.308  2.5219 27.634  2.4729 -0.3264008     3.531988 
1 1 1 -6  23 16 o 24.824  1.9724 153.928   23.059  126.208   32.388  182.422   32.837  22.457  3.0245 27.191  2.5325 -4.734798      3.944809 
1 1 1 -6  23 17 o 26.990  1.8421 182.165   23.676  181.132   32.612  183.316   34.428  26.941  2.5385 27.039  2.6702 -0.9785843E-01 3.684293 
1 1 1 -6  23 18 o 12.531  2.7164 43.141    17.980  33.423    24.486  54.514    26.488  11.182  3.8217 13.880  3.8613 -2.697918      5.432768 
1 1 1 -6  23 19 o 13.593  2.6636 54.177    17.829  50.726    24.244  58.242    26.310  13.159  3.7058 14.027  3.8271 -0.8676138     5.327281 
1 1 1 -6  24 1  o 43.382  1.9080 453.559   36.644  453.897   44.284  452.823   65.258  43.491  2.1354 43.273  3.1625 0.2178230      3.815935 
1 1 1 -6  24 2  o 23.358  3.5728 132.401   39.795  0.0000    0.0000  132.401   39.795  ?       ?      23.358  3.5728 ?              ?        
1 1 1 -6  24 3  o 34.256  2.4075 287.888   38.779  241.199   56.058  330.736   53.703  31.504  3.7316 37.008  3.0431 -5.504234      4.815074 
1 1 1 -6  24 4  o 46.043  2.2583 515.318   49.314  470.028   71.215  557.044   68.355  44.048  3.3905 48.038  2.9840 -3.989872      4.516583 
1 1 1 -6  24 5  o 54.965  1.8555 719.443   45.928  703.665   56.076  751.592   80.047  54.144  2.1719 55.786  3.0091 -1.642056      3.711092 
1 1 1 -6  24 6  o 31.263  2.4930 240.674   35.306  340.522   51.517  152.242   48.483  37.562  2.8762 24.964  4.0727 12.59791       4.985951 
1 1 1 -6  24 7  o 53.243  2.1887 686.784   55.504  661.015   79.352  711.469   77.666  52.240  3.1854 54.245  3.0025 -2.004395      4.377469 
1 1 1 -6  24 8  o 24.186  2.4028 140.096   27.502  121.266   36.522  164.758   41.798  22.332  3.4296 26.040  3.3662 -3.707703      4.805579 
1 1 1 -6  24 9  o 38.825  1.5777 363.817   29.119  386.286   40.540  339.872   41.851  40.084  2.1210 37.565  2.3363 2.518433       3.155459 
1 1 1 -6  24 10 o 29.504  1.6687 209.940   23.474  204.898   32.976  215.119   33.423  29.143  2.3729 29.865  2.3469 -0.7218914     3.337484 
1 1 1 -6  24 11 o 39.056  2.2088 368.038   41.136  0.0000    0.0000  368.038   41.136  ?       ?      39.056  2.2088 ?              ?        
1 1 1 -6  24 12 o 32.964  1.6191 263.063   25.446  267.992   35.950  258.114   36.023  33.279  2.2654 32.649  2.3138 0.6294479      3.238196 
1 1 1 -6  24 13 o 58.173  1.5473 820.625   42.916  831.528   60.593  809.650   60.794  58.569  2.1696 57.777  2.2066 0.7919655      3.094516 
1 1 1 -6  24 14 o 9.9584  3.8086 18.810    25.238  18.810    25.238  0.0000    0.0000  9.9584  3.8086 ?       ?      ?              ?        
1 1 1 -6  24 15 o 34.730  1.6721 296.686   27.692  299.333   39.211  294.052   39.114  34.889  2.3569 34.572  2.3726 0.3161163      3.344245 
1 1 1 -6  24 16 o 29.746  1.7821 220.944   25.205  200.546   35.341  242.062   35.959  28.294  2.6194 31.197  2.4172 -2.902918      3.564242 
1 1 1 -6  24 17 o 13.409  2.5772 49.992    16.919  45.690    23.329  54.766    24.575  12.810  3.6450 14.008  3.6443 -1.198670      5.154328 
1 1 1 -6  24 18 o 18.946  2.3161 97.969    20.419  87.655    27.731  110.185   30.179  17.667  3.4153 20.224  3.1293 -2.557812      4.632124 
1 1 1 -6  24 19 o 30.432  3.8926 280.707   56.488  0.0000    0.0000  280.707   56.488  ?       ?      30.432  3.8926 ?              ?        
1 1 1 -6  25 1  o 34.593  1.6949 285.366   27.782  263.351   36.844  314.382   42.298  33.071  2.3363 36.115  2.4561 -3.043846      3.389844 
1 1 1 -6  25 2  o 27.169  1.7991 180.274   22.981  196.935   31.021  160.006   34.214  28.609  2.2738 25.729  2.7886 2.880283       3.598170 
1 1 1 -6  25 3  o 24.470  2.8611 152.264   31.819  127.066   47.551  172.695   42.818  22.292  4.6250 26.649  3.3695 -4.357412      5.722204 
1 1 1 -6  25 4  o 25.869  2.1499 141.888   24.426  113.577   28.531  219.571   47.262  21.680  2.7598 30.059  3.2973 -8.378611      4.299866 
1 1 1 -6  25 5  o 33.221  1.9550 270.852   29.115  279.390   35.891  254.419   49.792  34.081  2.2085 32.361  3.2267 1.719921       3.910087 
1 1 1 -6  25 6  o 49.003  1.7889 564.317   40.032  529.615   49.258  631.821   68.702  46.914  2.2019 51.092  2.8199 -4.177555      3.577742 
1 1 1 -6  25 7  o 27.272  1.9968 172.578   24.544  158.299   29.650  203.662   43.748  25.613  2.4276 28.931  3.1711 -3.317972      3.993610 
1 1 1 -6  25 8  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -6  25 9  o 13.099  2.4889 43.101    15.997  34.790    21.878  52.651    23.452  11.830  3.5755 14.369  3.4634 -2.538923      4.977876 
1 1 1 -6  25 10 o 7.5624  2.2341 2.6155    13.441  -1.3704   18.018  7.6167    20.183  6.9239  2.9893 8.2008  3.3211 -1.276908      4.468230 
1 1 1 -6  25 11 o 13.093  2.3491 44.901    15.510  62.804    21.171  24.159    22.787  15.775  2.9220 10.410  3.6790 5.364395       4.698203 
1 1 1 -6  25 12 o 13.222  2.4458 45.507    15.682  51.101    21.526  39.181    22.892  14.079  3.2691 12.365  3.6387 1.714060       4.891602 
1 1 1 -6  25 13 o 28.546  1.6981 199.955   23.087  190.517   32.848  209.168   32.454  27.856  2.4729 29.236  2.3279 -1.379860      3.396272 
1 1 1 -6  25 14 o 54.959  2.2473 768.253   58.544  821.276   80.692  709.322   85.070  57.184  2.9592 52.735  3.3829 4.448864       4.494569 
1 1 1 -6  25 15 o 14.039  2.4906 53.358    16.658  50.471    23.436  56.307    23.681  13.639  3.5640 14.440  3.4801 -0.8014526     4.981263 
1 1 1 -6  25 16 o 26.371  1.7997 176.993   22.590  184.113   31.512  169.466   32.400  26.977  2.4496 25.764  2.6372 1.212870       3.599348 
1 1 1 -6  25 17 o 31.429  2.2652 272.767   31.490  249.726   53.811  284.767   38.835  29.610  3.8111 33.249  2.4494 -3.639021      4.530360 
1 1 1 -6  25 18 o 11.606  2.8275 43.268    20.641  19.912    33.663  57.340    26.130  9.6866  4.1319 13.525  3.8608 -3.838658      5.654977 
1 1 1 -6  26 1  o 9.6259  2.4407 17.216    15.483  31.534    20.712  -0.9241   23.312  11.319  3.4903 7.9327  3.4125 3.386454       4.881301 
1 1 1 -6  26 2  f 23.783  2.7862 144.874   30.140  116.556   44.188  169.511   41.215  21.239  4.5027 26.327  3.2830 -5.088009      5.572486 
1 1 1 -6  26 3  o 40.883  1.5913 402.418   30.986  385.318   42.578  421.671   45.179  39.965  2.2342 41.801  2.2666 -1.835674      3.182621 
1 1 1 -6  26 4  o 12.310  2.3845 34.792    15.903  11.862    21.451  62.769    23.695  8.8688  3.4788 15.751  3.2621 -6.882413      4.768939 
1 1 1 -6  26 5  o 11.351  2.4628 30.980    14.768  23.316    20.048  40.072    21.838  10.117  3.4581 12.586  3.5076 -2.468819      4.925625 
1 1 1 -6  26 6  o 57.784  2.1354 805.541   58.839  805.541   58.839  0.0000    0.0000  57.784  2.1354 ?       ?      ?              ?        
1 1 1 -6  26 7  o 60.316  1.5187 878.745   43.627  823.829   61.317  935.048   62.086  58.387  2.2023 62.245  2.0918 -3.857246      3.037376 
1 1 1 -6  26 8  o 33.162  2.5933 283.889   34.858  131.755   47.137  467.492   51.783  22.455  4.5579 43.870  2.4754 -21.41494      5.186696 
1 1 1 -6  26 9  o 16.189  3.0415 70.416    24.555  48.284    37.106  87.659    32.751  13.975  4.7049 18.402  3.8558 -4.426310      6.083039 
1 1 1 -6  26 10 o 11.112  2.2619 30.584    14.022  48.375    19.169  10.109    20.564  13.751  3.0071 8.4736  3.3798 5.277471       4.523852 
1 1 1 -6  26 11 o 32.129  1.6423 252.139   25.153  247.753   35.038  256.803   36.131  31.846  2.3073 32.412  2.3377 -0.5660648     3.284626 
1 1 1 -6  26 12 o 13.552  2.3879 48.668    15.407  53.341    20.851  43.049    22.864  14.319  3.1402 12.786  3.5982 1.533757       4.775765 
1 1 1 -6  26 13 o 20.058  1.9695 100.739   18.806  93.166    25.969  109.089   27.270  19.251  2.8289 20.864  2.7409 -1.613192      3.938966 
1 1 1 -6  26 14 o 36.654  2.2531 346.489   39.238  330.514   52.866  366.082   58.548  35.798  3.0970 37.510  3.2733 -1.711407      4.506198 
1 1 1 -6  26 15 o 24.418  2.8644 168.462   32.098  168.640   49.339  168.331   42.264  23.922  4.4903 24.914  3.5575 -0.9923134     5.728756 
1 1 1 -6  26 16 o 12.357  2.9096 36.724    19.810  77.061    35.666  18.729    23.823  15.520  4.5347 9.1943  3.6469 6.325480       5.819277 
1 1 1 -6  27 1  o 8.8071  2.3835 9.3716    13.975  0.1833    17.426  25.934    23.396  6.9397  2.9668 10.674  3.7313 -3.734758      4.767043 
1 1 1 -6  27 2  o 18.539  2.5069 87.459    20.255  88.571    24.623  85.131    35.621  19.042  2.7117 18.036  4.2172 1.006025       5.013799 
1 1 1 -6  27 3  o 11.362  2.5235 32.234    15.543  39.185    20.428  22.678    23.951  12.383  3.3696 10.340  3.7574 2.043317       5.046965 
1 1 1 -6  27 4  o 28.782  2.3322 201.094   32.009  201.094   32.009  0.0000    0.0000  28.782  2.3322 ?       ?      ?              ?        
1 1 1 -6  27 5  o 13.263  2.2817 45.068    14.162  45.179    18.571  44.912    21.893  13.311  2.9980 13.215  3.4406 0.9600353E-01  4.563483 
1 1 1 -6  27 6  o 8.3094  2.2257 12.336    11.692  10.936    14.540  14.897    19.667  7.6988  2.9036 8.9200  3.3739 -1.221187      4.451303 
1 1 1 -6  27 7  o 43.102  1.5131 450.927   31.094  453.598   43.644  448.174   44.310  43.240  2.1167 42.964  2.1628 0.2756042      3.026264 
1 1 1 -6  27 8  o 59.340  2.1139 870.370   59.675  791.708   82.704  955.807   86.191  56.488  3.0704 62.193  2.9063 -5.705170      4.227727 
1 1 1 -6  27 9  o 29.240  3.2569 214.335   45.412  0.0000    0.0000  214.335   45.412  ?       ?      29.240  3.2569 ?              ?        
1 1 1 -6  27 10 o 45.753  1.5498 514.974   33.410  611.431   47.667  421.827   46.842  50.087  1.9957 41.418  2.3717 8.669731       3.099693 
1 1 1 -6  27 11 o 31.205  1.6245 240.581   24.129  253.290   33.820  227.407   34.434  32.085  2.2105 30.326  2.3812 1.758797       3.249098 
1 1 1 -6  27 12 o 9.5985  2.1854 22.523    12.756  35.967    16.713  3.7657    19.741  11.662  2.9909 7.5347  3.1871 4.127738       4.370726 
1 1 1 -6  27 13 o 22.638  1.7944 129.787   19.358  130.459   26.963  129.073   27.811  22.724  2.4883 22.552  2.5861 0.1718674      3.588788 
1 1 1 -6  27 14 o 9.8639  4.1147 17.091    32.198  0.0000    0.0000  17.091    32.198  ?       ?      9.8639  4.1147 ?              ?        
1 1 1 -6  27 15 o 12.559  3.0276 47.820    20.944  55.529    35.884  43.836    25.793  13.066  4.6168 12.051  3.9181 1.014632       6.055260 
1 1 1 -6  28 1  o 26.471  2.5221 178.331   31.535  169.950   47.189  185.093   42.390  25.784  3.8381 27.159  3.2732 -1.374659      5.044289 
1 1 1 -6  28 2  o 22.764  1.9616 124.743   20.934  110.827   26.780  146.609   33.569  21.210  2.6478 24.318  2.8948 -3.108320      3.923160 
1 1 1 -6  28 3  o 12.907  2.5315 40.850    15.679  33.178    19.489  54.924    26.398  11.380  3.3598 14.435  3.7876 -3.054897      5.063025 
1 1 1 -6  28 4  o 21.649  1.8683 114.139   19.070  107.166   24.873  124.082   29.702  20.893  2.4966 22.404  2.7802 -1.511112      3.736656 
1 1 1 -6  28 5  o 18.429  1.9197 82.838    16.117  62.278    21.212  110.916   24.790  15.600  2.9599 21.258  2.4455 -5.658353      3.839477 
1 1 1 -6  28 6  o 14.493  2.0439 54.385    13.698  62.515    18.439  44.373    20.463  15.951  2.4243 13.035  3.2914 2.915803       4.087842 
1 1 1 -6  28 7  o 32.015  2.1531 250.730   32.871  250.730   32.871  0.0000    0.0000  32.015  2.1531 ?       ?      ?              ?        
1 1 1 -6  28 8  o 46.633  2.0793 543.452   46.006  473.528   62.933  623.713   67.425  43.341  3.0451 49.924  2.8322 -6.583282      4.158582 
1 1 1 -6  28 9  o 41.456  1.5139 423.003   29.899  444.032   42.332  402.071   42.235  42.516  2.0880 40.396  2.1926 2.119614       3.027732 
1 1 1 -6  28 10 o 11.902  3.0424 35.080    21.649  41.733    35.194  31.030    27.459  12.625  4.5597 11.179  4.0290 1.446144       6.084722 
1 1 1 -6  28 11 o 24.524  2.3141 148.187   24.333  181.330   47.499  136.395   28.333  25.833  3.8560 23.214  2.5595 2.618504       4.628151 
1 1 1 -6  28 12 o 10.585  2.7385 29.610    17.564  11.968    36.594  34.890    20.021  9.9301  4.2736 11.240  3.4255 -1.310207      5.477046 
1 1 1 -6  28 13 o 10.843  2.6679 33.693    16.210  20.226    34.867  37.407    18.309  10.151  4.2616 11.534  3.2107 -1.382827      5.335707 
1 1 1 -6  28 14 o 8.4420  3.5392 12.300    23.995  0.0000    0.0000  12.300    23.995  ?       ?      8.4420  3.5392 ?              ?        
1 1 1 -6  29 1  o 12.695  2.3879 38.845    12.563  35.863    14.069  50.582    27.911  11.780  2.5763 13.611  4.0214 -1.830412      4.775885 
1 1 1 -6  29 2  o 35.222  1.7129 287.596   24.715  269.674   28.094  348.954   51.983  33.274  1.7706 37.170  2.9328 -3.896698      3.425859 
1 1 1 -6  29 3  o 22.391  2.6894 132.783   27.995  131.701   41.158  133.714   38.190  22.045  4.0651 22.738  3.5223 -0.6929893     5.378815 
1 1 1 -6  29 4  o 21.811  2.7856 125.999   27.693  181.163   41.463  81.570    37.210  26.600  3.2688 17.022  4.5115 9.577909       5.571248 
1 1 1 -6  29 5  o 12.098  2.4954 33.026    19.632  -12.7819  28.917  72.194    26.739  7.7662  3.5388 16.429  3.5192 -8.662786      4.990778 
1 1 1 -6  29 6  o 16.206  2.9850 76.338    23.986  52.522    37.236  93.229    31.359  13.805  4.7128 18.606  3.6648 -4.801557      5.970068 
1 1 1 -6  29 7  o 25.949  2.5543 173.312   31.222  210.938   48.745  147.139   40.656  28.277  3.6151 23.620  3.6095 4.656811       5.108569 
1 1 1 -6  29 8  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -6  29 9  o 20.469  2.4513 108.330   18.207  121.341   41.987  105.316   20.206  20.357  4.4495 20.581  2.0588 -0.2241917     4.902689 
1 1 1 -6  29 10 o 10.987  2.6246 32.545    14.148  25.109    35.625  33.937    15.416  10.772  4.3936 11.202  2.8724 -0.4292927     5.249255 
1 1 1 -6  29 11 o 34.411  2.4662 324.500   40.199  378.387   60.503  281.910   53.789  37.021  3.4272 31.801  3.5471 5.220240       4.932323 
1 1 1 -6  29 12 o 7.1485  2.3120 -3.3919   12.910  6.3695    32.290  -5.2491   14.085  8.8161  3.8985 5.4809  2.4867 3.335205       4.624048 
1 1 1 -6  30 1  o 17.439  2.1329 76.163    14.699  72.346    16.734  89.055    30.753  17.045  2.0587 17.832  3.7362 -0.7865181     4.265889 
1 1 1 -6  30 2  o 14.118  3.0424 59.180    22.658  47.763    35.579  66.968    29.387  12.949  4.5948 15.287  3.9890 -2.338488      6.084770 
1 1 1 -6  30 3  o 19.130  2.7645 100.938   24.800  130.436   36.890  76.612    33.500  22.065  3.5060 16.195  4.2751 5.870085       5.528925 
1 1 1 -6  30 4  o 10.942  2.8464 30.511    19.833  20.928    30.882  37.238    25.874  10.227  4.1198 11.657  3.9288 -1.429573      5.692860 
1 1 1 -6  30 5  o 21.239  2.8298 131.803   27.325  89.608    40.004  168.711   37.414  17.122  4.7388 25.355  3.0944 -8.233393      5.659639 
1 1 1 -6  30 6  o 18.465  2.9861 100.584   25.676  93.338    38.209  106.551   34.672  17.570  4.5311 19.360  3.8906 -1.790606      5.972241 
1 1 1 -6  30 7  o 20.474  2.9491 122.194   27.744  133.777   41.176  112.563   37.545  21.362  4.1921 19.586  4.1491 1.775414       5.898132 
1 1 1 -6  30 8  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -6  30 9  o 12.564  3.0875 49.160    22.366  46.551    37.315  50.624    27.941  12.271  4.6459 12.858  4.0679 -0.5865622     6.175090 
1 1 1 -6  30 10 o 15.695  2.9965 72.025    24.981  132.360   40.083  33.708    31.943  20.560  4.2295 10.830  4.2459 9.730367       5.993062 
1 1 1 -6  31 1  o 9.1938  2.5204 17.527    18.017  -16.0715  31.031  34.614    22.129  7.4688  3.4943 10.919  3.6331 -3.449939      5.040811 
1 1 1 -6  31 2  o 17.451  2.9645 90.241    24.374  124.684   38.572  67.347    31.448  20.271  4.1306 14.630  4.2533 5.640866       5.928927 
1 1 1 -6  31 3  o 15.227  2.9594 71.454    21.996  77.951    33.541  66.552    29.136  15.710  4.3356 14.745  4.0293 0.9656668      5.918816 
1 1 1 -6  31 4  o 19.066  2.8257 109.106   24.783  110.368   36.786  108.057   33.535  18.982  4.1773 19.151  3.8064 -0.1685371     5.651445 
1 1 1 -6  31 5  o 9.2136  2.6024 19.144    16.957  20.466    27.208  18.304    21.683  9.5176  3.8554 8.9096  3.4966 0.6080799      5.204814 
1 1 1 -6  31 6  o 7.8156  2.3997 0.9841    16.479  18.513    26.611  -9.9180   20.987  9.2479  3.7875 6.3833  2.9476 2.864554       4.799320 
1 1 1 -6  31 7  o 11.808  2.9462 44.395    20.678  40.644    32.396  46.975    26.862  11.411  4.3268 12.206  4.0000 -0.7948389     5.892460 
1 1 1 -5  0  1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -5  0  2  o 113.205 2.4330 3063.53   130.976 3223.72   187.630 2911.28   182.916 116.103 3.3956 110.308 3.4853 -0.000000      0.000000 
1 1 1 -5  0  3  o 60.303  2.0958 874.336   59.756  793.403   83.872  957.773   85.159  57.428  3.0831 63.179  2.8397 -0.000000      0.000000 
1 1 1 -5  0  4  o 145.536 2.7334 5063.93   189.386 5027.40   266.860 5100.99   268.816 145.007 3.8656 146.066 3.8656 -0.000000      0.000000 
1 1 1 -5  0  5  o 98.709  2.2966 2331.96   107.826 2320.15   153.124 2343.59   151.860 98.458  3.2696 98.961  3.2259 -0.000000      0.000000 
1 1 1 -5  0  6  o 122.812 2.5165 3607.02   147.080 3542.47   206.850 3673.02   209.175 121.697 3.5714 123.927 3.5462 -0.000000      0.000000 
1 1 1 -5  0  7  o 48.340  2.0554 563.364   46.985  564.630   66.275  562.084   66.621  48.397  2.8955 48.282  2.9180 -0.000000      0.000000 
1 1 1 -5  0  8  o 332.195 5.0258 26394.92  795.295 26390.34  1124.98 26399.49  1124.45 332.166 7.1098 332.224 7.1052 -0.000000      0.000000 
1 1 1 -5  0  9  o 333.639 5.0474 26617.40  802.172 26795.80  1138.60 26441.58  1130.33 334.750 7.1403 332.528 7.1359 -0.000000      0.000000 
1 1 1 -5  0  10 o 281.450 4.3718 18933.26  586.087 18764.51  825.412 19104.86  832.335 280.184 6.1848 282.717 6.1806 -0.000000      0.000000 
1 1 1 -5  0  11 o 139.321 2.7036 4640.08   179.307 4609.51   252.728 4671.07   254.438 138.858 3.8234 139.784 3.8236 -0.000000      0.000000 
1 1 1 -5  0  12 o 434.912 6.4157 45275.61  1329.24 45332.41  1881.25 45218.98  1878.41 435.184 9.0744 434.639 9.0721 -0.000000      0.000000 
1 1 1 -5  0  13 o 417.554 6.1879 41754.65  1230.85 41772.90  1741.17 41736.42  1740.19 417.645 8.7515 417.462 8.7504 -0.000000      0.000000 
1 1 1 -5  0  14 o 108.329 2.4506 2808.90   126.272 2873.12   178.788 2744.99   178.363 109.573 3.4294 107.086 3.5014 -0.000000      0.000000 
1 1 1 -5  0  15 o 61.395  2.2569 911.005   65.240  1020.05   91.966  800.533   92.564  65.177  2.9731 57.613  3.3963 -0.000000      0.000000 
1 1 1 -5  0  16 o 90.999  2.3513 1981.25   101.567 1836.80   140.520 2139.27   146.973 87.511  3.3788 94.488  3.2709 -0.000000      0.000000 
1 1 1 -5  0  17 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -5  0  18 o 78.154  2.3005 1466.35   85.365  1423.47   118.924 1511.93   122.608 76.970  3.2534 79.338  3.2533 -0.000000      0.000000 
1 1 1 -5  0  19 o 144.751 2.8126 5032.33   193.802 5054.05   273.631 5010.46   274.525 145.069 3.9622 144.433 3.9929 -0.000000      0.000000 
1 1 1 -5  0  20 o 55.028  2.3236 727.882   60.001  615.190   81.474  861.424   88.692  50.321  3.4321 59.736  3.1333 -0.000000      0.000000 
1 1 1 -5  0  21 o 30.859  2.8265 240.774   39.356  247.234   53.460  233.131   58.152  31.454  3.6983 30.264  4.2754 -0.000000      0.000000 
1 1 1 -5  0  22 o 27.784  4.1741 198.163   51.621  198.163   51.621  0.0000    0.0000  27.784  4.1741 27.784  4.1741 -0.000000      0.000000 
1 1 1 -5  0  23 o 82.265  2.3691 1640.53   92.518  1643.57   128.508 1637.25   133.304 82.371  3.2835 82.159  3.4160 -0.000000      0.000000 
1 1 1 -5  0  24 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -5  0  25 o 85.505  2.4082 1804.04   97.721  1840.80   135.930 1764.72   140.585 86.491  3.3068 84.518  3.5019 -0.000000      0.000000 
1 1 1 -5  0  26 o 14.845  4.2444 82.070    29.955  88.847    39.003  72.323    46.774  16.295  5.5858 13.394  6.3921 -0.000000      0.000000 
1 1 1 -5  0  27 o 17.282  4.2564 107.368   31.620  105.929   42.559  109.140   47.243  17.458  5.7563 17.107  6.2716 -0.000000      0.000000 
1 1 1 -5  1  1  o 146.621 1.9468 5128.70   136.102 5047.21   191.553 5211.78   193.414 145.445 2.7619 147.798 2.7443 -2.352783      3.893528 
1 1 1 -5  1  2  f 184.391 2.2368 8112.28   196.658 8252.76   279.944 7975.42   276.325 185.967 3.1568 182.815 3.1698 3.152100       4.473591 
1 1 1 -5  1  3  o 174.521 2.1549 7267.57   179.328 7232.38   253.108 7303.04   254.111 174.096 3.0488 174.945 3.0461 -0.8484344     4.309753 
1 1 1 -5  1  4  o 148.951 1.9523 5293.48   138.668 5264.00   195.797 5323.14   196.416 148.535 2.7644 149.367 2.7576 -0.8321991     3.904654 
1 1 1 -5  1  5  o 100.051 1.6239 2387.93   77.473  2370.70   109.466 2405.23   109.660 99.689  2.3028 100.412 2.2902 -0.7234726     3.247748 
1 1 1 -5  1  6  o 41.205  2.0787 404.986   40.844  404.986   40.844  0.0000    0.0000  41.205  2.0787 ?       ?      ?              ?        
1 1 1 -5  1  7  o 116.097 1.7245 3215.00   95.463  3264.82   135.629 3166.09   134.389 116.988 2.4312 115.205 2.4463 1.782829       3.448951 
1 1 1 -5  1  8  o 226.368 2.5875 12229.12  279.303 12202.33  394.661 12255.99  395.328 226.120 3.6602 226.617 3.6583 -0.4967346     5.174983 
1 1 1 -5  1  9  o 155.800 2.0133 5790.32   149.571 5795.21   211.488 5785.43   211.564 155.866 2.8455 155.734 2.8489 0.1317902      4.026515 
1 1 1 -5  1  10 o 269.644 2.9789 17348.84  382.980 17663.33  546.314 17044.94  537.035 272.047 4.2113 267.242 4.2142 4.804749       5.957746 
1 1 1 -5  1  11 f 148.447 2.4020 5210.32   160.099 5396.62   280.375 5120.19   195.020 150.383 3.9098 146.512 2.7914 3.871445       4.804039 
1 1 1 -5  1  12 o 88.763  2.2747 1879.13   96.280  0.0000    0.0000  1879.13   96.280  ?       ?      88.763  2.2747 ?              ?        
1 1 1 -5  1  13 o 163.536 2.0921 6380.67   163.143 6446.99   231.679 6315.44   229.772 164.379 2.9557 162.693 2.9617 1.686005       4.184255 
1 1 1 -5  1  14 o 81.469  1.6033 1583.27   62.255  1652.73   88.703  1515.85   87.394  83.231  2.2350 79.708  2.2993 3.522736       3.206551 
1 1 1 -5  1  15 o 192.564 2.3321 8860.29   214.138 8787.27   301.803 8934.32   303.881 191.765 3.3004 193.364 3.2957 -1.598419      4.664177 
1 1 1 -5  1  16 o 200.276 2.4005 9591.12   229.236 9748.50   326.345 9437.84   322.074 201.898 3.3897 198.654 3.4000 3.244949       4.801049 
1 1 1 -5  1  17 o 203.329 4.8655 9935.77   471.749 9935.77   471.749 0.0000    0.0000  203.329 4.8655 ?       ?      ?              ?        
1 1 1 -5  1  18 o 108.055 1.7473 2791.45   90.023  2745.59   126.758 2838.11   127.873 107.159 2.4807 108.951 2.4613 -1.792900      3.494519 
1 1 1 -5  1  19 o 122.398 1.8333 3587.08   106.993 3532.54   150.583 3642.68   152.048 121.457 2.6000 123.339 2.5852 -1.881897      3.666511 
1 1 1 -5  1  20 o 118.969 1.8149 3394.32   102.958 3385.23   145.396 3403.46   145.814 118.810 2.5664 119.129 2.5668 -0.3194199     3.629725 
1 1 1 -5  1  21 o 136.582 1.9384 4486.36   126.241 4533.58   178.974 4439.61   178.092 137.300 2.7336 135.863 2.7489 1.437012       3.876742 
1 1 1 -5  1  22 o 13.356  4.6326 40.020    36.030  40.020    36.030  0.0000    0.0000  13.356  4.6326 ?       ?      ?              ?        
1 1 1 -5  1  23 o 37.547  1.7726 340.592   31.731  331.749   44.753  349.533   44.998  37.052  2.5330 38.042  2.4805 -0.9905777     3.545256 
1 1 1 -5  1  24 o 50.484  1.6538 618.068   39.798  594.922   55.656  642.288   56.932  49.510  2.3574 51.457  2.3202 -1.947399      3.307692 
1 1 1 -5  1  25 o 32.004  1.8129 252.452   27.667  251.425   39.193  253.472   39.061  31.935  2.5737 32.073  2.5540 -0.1377735     3.625871 
1 1 1 -5  1  26 o 43.995  1.7057 483.778   35.744  453.760   50.002  515.148   51.116  42.555  2.4641 45.434  2.3594 -2.878948      3.411482 
1 1 1 -5  1  27 o 30.124  1.9292 238.214   27.647  217.632   38.445  260.257   39.787  28.693  2.8098 31.555  2.6442 -2.861858      3.858337 
1 1 1 -5  2  1  o 142.085 1.9124 4816.34   129.562 4882.27   184.140 4751.70   182.330 143.048 2.6995 141.122 2.7095 1.926132       3.824710 
1 1 1 -5  2  2  o 143.844 1.9226 4936.19   131.864 5015.03   187.379 4858.84   185.602 144.982 2.7103 142.706 2.7275 2.276123       3.845121 
1 1 1 -5  2  3  o 157.705 2.0235 5934.14   152.169 5898.17   214.730 5970.43   215.673 157.224 2.8641 158.185 2.8592 -0.9603577     4.047015 
1 1 1 -5  2  4  o 155.353 2.0027 5758.27   148.351 5674.81   208.789 5843.36   210.825 154.216 2.8392 156.490 2.8252 -2.274200      4.005358 
1 1 1 -5  2  5  o 175.300 2.1575 7332.99   180.341 7434.13   256.466 7234.08   253.637 176.496 3.0473 174.105 3.0551 2.391373       4.315027 
1 1 1 -5  2  6  o 91.307  1.5814 1988.71   68.851  1990.75   97.338  1986.67   97.403  91.353  2.2345 91.260  2.2383 0.9389496E-01  3.162705 
1 1 1 -5  2  7  o 288.133 3.1372 19824.01  431.019 19567.58  605.746 20087.00  613.433 286.245 4.4378 290.020 4.4357 -3.774536      6.274496 
1 1 1 -5  2  8  o 392.910 4.1191 36888.61  771.706 37374.61  1099.06 36415.98  1083.81 395.462 5.8282 390.359 5.8225 5.103699       8.238294 
1 1 1 -5  2  9  o 198.651 2.3556 9414.72   223.137 9339.16   314.518 9491.30   316.620 197.848 3.3337 199.453 3.3290 -1.605270      4.711277 
1 1 1 -5  2  10 o 268.110 2.9646 17155.33  379.010 17255.36  537.495 17056.39  534.521 268.888 4.1920 267.333 4.1931 1.554840       5.929136 
1 1 1 -5  2  11 o 374.081 5.5889 33479.11  996.915 33823.77  1417.38 33141.66  1402.44 375.986 7.9056 372.176 7.9023 3.809967       11.17786 
1 1 1 -5  2  12 o 169.877 2.1361 6884.63   173.038 6896.19   244.877 6873.10   244.547 170.019 3.0204 169.734 3.0214 0.2848511      4.272238 
1 1 1 -5  2  13 o 340.869 3.6382 27764.63  591.372 27701.12  835.191 27828.49  837.465 340.478 5.1442 341.260 5.1464 -0.7815247     7.276497 
1 1 1 -5  2  14 o 202.057 2.4039 9745.56   231.573 10006.97  331.148 9495.38   323.957 204.708 3.3924 199.406 3.4070 5.302612       4.807877 
1 1 1 -5  2  15 o 213.733 2.5074 10919.07  255.535 11068.81  363.585 10772.90  359.217 215.181 3.5434 212.284 3.5486 2.896545       5.014802 
1 1 1 -5  2  16 o 95.720  1.6783 2187.83   76.603  2192.16   108.152 2183.47   108.516 95.815  2.3671 95.624  2.3798 0.1909943      3.356596 
1 1 1 -5  2  17 o 256.456 4.1095 15862.38  502.543 15986.15  712.354 15739.75  709.065 257.456 5.8024 255.455 5.8209 2.001129       8.218951 
1 1 1 -5  2  18 o 65.827  1.6045 1035.09   50.308  967.665   70.286  1105.92   72.038  63.627  2.3166 68.027  2.2207 -4.400532      3.209089 
1 1 1 -5  2  19 o 68.248  1.5973 1114.06   51.967  1150.97   73.976  1078.10   73.017  69.366  2.2365 67.130  2.2810 2.236046       3.194505 
1 1 1 -5  2  20 o 80.975  1.6359 1570.80   63.164  1592.12   89.647  1549.78   89.010  81.522  2.3061 80.428  2.3209 1.093987       3.271794 
1 1 1 -5  2  21 o 108.543 1.7664 2829.56   91.421  2866.40   129.564 2793.04   129.016 109.250 2.4870 107.836 2.5090 1.413971       3.532751 
1 1 1 -5  2  22 o 95.446  2.4351 2208.29   110.763 2122.58   153.612 2301.10   159.860 93.519  3.4446 97.373  3.4429 -3.854126      4.870183 
1 1 1 -5  2  23 o 51.820  1.6476 647.544   40.702  625.778   57.099  670.028   58.034  50.930  2.3511 52.711  2.3089 -1.780937      3.295279 
1 1 1 -5  2  24 o 57.385  1.6320 799.018   44.649  805.834   62.712  792.012   63.584  57.644  2.2815 57.125  2.3342 0.5189896      3.263966 
1 1 1 -5  2  25 o 19.949  3.0661 112.993   26.336  88.387    49.455  122.733   31.115  17.706  5.3812 22.192  2.9403 -4.485716      6.132110 
1 1 1 -5  2  26 o 41.027  2.2871 451.624   40.725  394.995   71.346  478.992   49.599  38.278  3.9088 43.777  2.3760 -5.499401      4.574271 
1 1 1 -5  2  27 o 26.181  2.0295 182.372   25.289  183.858   34.864  180.722   36.739  26.385  2.7709 25.976  2.9660 0.4092979      4.058964 
1 1 1 -5  3  1  o 233.421 2.6575 13008.45  295.791 12879.02  416.648 13139.96  419.994 232.251 3.7621 234.592 3.7545 -2.341660      5.315022 
1 1 1 -5  3  2  o 199.344 2.3610 9484.87   224.430 9459.70   316.839 9510.21   317.947 199.079 3.3376 199.609 3.3404 -0.5306091     4.722012 
1 1 1 -5  3  3  o 185.530 2.2437 8214.72   198.497 8281.14   281.724 8149.24   279.721 186.275 3.1717 184.785 3.1745 1.489639       4.487424 
1 1 1 -5  3  4  o 188.946 2.2708 8518.47   204.563 8710.96   291.916 8332.75   286.744 191.044 3.2044 186.849 3.2183 4.194214       4.541502 
1 1 1 -5  3  5  o 147.199 1.9406 5170.02   136.216 5166.85   192.711 5173.19   192.566 147.154 2.7463 147.244 2.7426 -0.9034729E-01 3.881261 
1 1 1 -5  3  6  o 115.223 1.7225 3166.37   94.620  3260.74   134.886 3074.95   132.766 116.913 2.4195 113.533 2.4524 3.380440       3.444981 
1 1 1 -5  3  7  o 102.473 1.6425 2504.04   80.240  2429.43   112.578 2581.08   114.396 100.922 2.3393 104.025 2.3062 -3.102852      3.284934 
1 1 1 -5  3  8  o 235.067 2.6638 13184.89  298.568 13376.39  425.105 12998.47  419.430 236.751 3.7655 233.383 3.7688 3.368576       5.327586 
1 1 1 -5  3  9  f 243.408 2.7409 14138.59  318.127 14075.66  448.950 14202.07  450.856 242.864 3.8766 243.952 3.8757 -1.088150      5.481719 
1 1 1 -5  3  10 o 108.458 1.7022 2805.27   88.031  2849.65   125.148 2761.81   123.852 109.307 2.4010 107.609 2.4136 1.698097       3.404473 
1 1 1 -5  3  11 o 182.488 3.1587 7942.26   274.739 7633.07   382.549 8271.59   394.819 178.823 4.4862 186.154 4.4478 -7.331055      6.317374 
1 1 1 -5  3  12 o 311.380 4.1056 22951.75  572.093 23803.18  1008.59 22547.86  694.654 315.476 6.7045 307.284 4.7408 8.192841       8.211279 
1 1 1 -5  3  13 o 138.274 1.9109 4557.31   125.922 4781.16   180.974 4347.22   175.320 141.564 2.6809 134.985 2.7237 6.578430       3.821782 
1 1 1 -5  3  14 o 116.885 1.7764 3259.70   98.997  3336.50   141.005 3185.04   139.021 118.243 2.5008 115.527 2.5236 2.715813       3.552810 
1 1 1 -5  3  15 o 204.730 2.4317 10019.28  237.398 10017.44  335.643 10021.12  335.819 204.711 3.4384 204.749 3.4396 -0.3744507E-01 4.863444 
1 1 1 -5  3  16 o 61.802  1.5878 911.882   46.791  898.605   65.939  925.349   66.409  61.349  2.2540 62.256  2.2370 -0.9068604     3.175629 
1 1 1 -5  3  17 o 196.068 3.3649 9238.18   314.585 9154.25   442.259 9324.14   447.568 195.168 4.7521 196.967 4.7652 -1.798355      6.729777 
1 1 1 -5  3  18 o 157.644 2.0711 5950.00   155.691 5952.79   220.013 5947.20   220.349 157.682 2.9261 157.607 2.9319 0.7525635E-01  4.142247 
1 1 1 -5  3  19 f 59.796  1.5857 855.338   45.213  865.272   64.271  845.606   63.615  60.140  2.2411 59.452  2.2439 0.6876030      3.171415 
1 1 1 -5  3  20 o 123.035 2.2733 3642.61   125.506 3646.77   218.030 3640.55   153.485 122.890 3.7206 123.180 2.6130 -0.2901535     4.546549 
1 1 1 -5  3  21 o 87.718  1.6706 1846.84   69.875  1826.26   98.752  1867.48   98.884  87.226  2.3742 88.211  2.3508 -0.9847183     3.341154 
1 1 1 -5  3  22 o 95.956  2.4376 2237.02   111.428 2349.86   157.598 2124.23   157.567 98.422  3.3580 93.491  3.5344 4.930840       4.875233 
1 1 1 -5  3  23 o 56.132  1.6233 759.801   43.441  750.075   60.716  770.002   62.180  55.768  2.2832 56.497  2.3080 -0.7288628     3.246517 
1 1 1 -5  3  24 o 28.865  1.9546 203.610   26.739  174.960   37.045  234.771   38.635  26.708  2.9088 31.022  2.6117 -4.314251      3.909275 
1 1 1 -5  3  25 o 16.362  2.7022 71.313    20.715  75.590    29.238  67.003    29.354  16.895  3.7292 15.828  3.9116 1.066039       5.404380 
1 1 1 -5  3  26 o 32.217  2.1763 268.971   32.432  264.101   52.111  272.050   41.435  31.657  3.4521 32.777  2.6511 -1.119867      4.352643 
1 1 1 -5  3  27 o 11.252  2.8268 35.361    19.314  24.483    26.001  48.752    28.848  9.8924  3.8438 12.611  4.1458 -2.718276      5.653562 
1 1 1 -5  4  1  o 155.212 2.0123 5748.39   148.933 5786.19   211.352 5711.11   209.903 155.719 2.8463 154.706 2.8453 1.013596       4.024588 
1 1 1 -5  4  2  o 149.890 2.7801 5360.90   198.704 5360.90   198.704 0.0000    0.0000  149.890 2.7801 ?       ?      ?              ?        
1 1 1 -5  4  3  o 186.577 2.2552 8307.90   200.634 8210.27   282.569 8407.17   284.924 185.472 3.1950 187.683 3.1836 -2.211502      4.510350 
1 1 1 -5  4  4  o 147.128 1.9439 5162.44   136.337 5352.32   195.078 4981.14   190.619 149.772 2.7315 144.484 2.7667 5.288055       3.887873 
1 1 1 -5  4  5  o 223.834 2.5649 11960.28  273.763 12045.54  388.458 11876.16  385.874 224.626 3.6266 223.041 3.6281 1.584991       5.129860 
1 1 1 -5  4  6  o 141.662 1.9048 4786.16   128.643 4920.73   183.631 4656.46   180.274 143.617 2.6814 139.707 2.7060 3.910507       3.809517 
1 1 1 -5  4  7  o 211.780 2.4608 10701.87  248.499 10575.68  349.503 10830.89  353.391 210.518 3.4816 213.042 3.4786 -2.525070      4.921634 
1 1 1 -5  4  8  o 125.247 1.7913 3741.42   106.981 3785.07   151.897 3698.45   150.697 125.972 2.5287 124.522 2.5379 1.449951       3.582638 
1 1 1 -5  4  9  o 291.567 3.1732 20290.58  441.161 20074.48  620.654 20511.25  627.188 289.998 4.4882 293.136 4.4869 -3.137939      6.346355 
1 1 1 -5  4  10 o 302.404 3.2767 21819.22  472.395 22381.27  676.632 21284.76  659.819 306.202 4.6341 298.607 4.6339 7.594910       6.553421 
1 1 1 -5  4  11 o 200.319 3.3674 9569.37   321.466 9162.16   446.474 10007.71  463.232 195.898 4.7795 204.740 4.7448 -8.841965      6.734740 
1 1 1 -5  4  12 o 411.103 6.0984 40506.19  1195.36 41203.01  1705.71 39833.70  1675.67 414.576 8.6282 407.631 8.6206 6.945160       12.19676 
1 1 1 -5  4  13 o 266.315 2.9567 16937.12  375.461 17134.42  533.869 16744.03  528.143 267.849 4.1799 264.780 4.1830 3.069214       5.913415 
1 1 1 -5  4  14 o 95.305  2.0075 2105.20   85.947  2354.55   152.869 1989.95   103.929 99.293  3.2286 91.317  2.3867 7.976738       4.015045 
1 1 1 -5  4  15 o 203.121 2.9643 9842.79   270.320 9977.87   470.879 9776.38   330.141 204.021 4.8401 202.222 3.4237 1.799225       5.928558 
1 1 1 -5  4  16 o 177.506 2.2234 7527.30   188.114 7823.03   270.297 7249.53   261.967 180.886 3.1337 174.126 3.1550 6.759796       4.446791 
1 1 1 -5  4  17 o 100.783 2.0993 2427.88   95.049  2424.47   116.304 2434.75   164.931 100.731 2.4213 100.835 3.4301 -0.1039505     4.198642 
1 1 1 -5  4  18 o 85.679  1.6436 1754.95   67.149  1731.06   94.551  1779.27   95.381  85.090  2.3303 86.268  2.3186 -1.178146      3.287261 
1 1 1 -5  4  19 o 54.451  1.6009 709.299   41.557  688.373   58.322  730.880   59.229  53.634  2.2804 55.268  2.2474 -1.634041      3.201713 
1 1 1 -5  4  20 o 33.293  1.8146 268.086   28.503  225.226   40.541  309.984   40.083  30.622  2.7763 35.963  2.3373 -5.341177      3.629189 
1 1 1 -5  4  21 o 96.493  1.7049 2235.83   78.443  2271.01   111.136 2200.91   110.735 97.254  2.3964 95.733  2.4257 1.521103       3.409836 
1 1 1 -5  4  22 o 35.940  2.2117 308.829   35.480  301.707   42.951  324.132   62.954  35.390  2.5451 36.491  3.6179 -1.101055      4.423471 
1 1 1 -5  4  23 o 62.421  1.6095 940.337   47.891  968.739   67.739  911.953   67.717  63.375  2.2415 61.467  2.3103 1.907516       3.218978 
1 1 1 -5  4  24 o 31.581  1.8720 243.572   28.117  220.584   39.183  267.977   40.372  30.019  2.7372 33.143  2.5545 -3.123644      3.744058 
1 1 1 -5  4  25 o 72.003  1.6531 1273.89   56.747  1248.87   79.299  1300.14   81.241  71.283  2.3329 72.723  2.3427 -1.439369      3.306187 
1 1 1 -5  4  26 o 49.280  2.0326 622.408   46.036  626.049   75.661  620.268   58.010  48.916  3.2437 49.645  2.4505 -0.7282028     4.065240 
1 1 1 -5  4  27 o 36.751  2.4147 388.714   38.993  337.934   65.801  416.196   48.408  33.622  4.1041 39.879  2.5456 -6.256672      4.829492 
1 1 1 -5  5  1  o 181.314 2.2165 7843.46   191.607 7658.45   268.807 8034.55   273.193 179.140 3.1468 183.488 3.1223 -4.347336      4.432972 
1 1 1 -5  5  2  o 289.201 3.1525 19979.36  434.739 20142.78  617.093 19818.32  612.559 290.375 4.4567 288.027 4.4600 2.348602       6.305015 
1 1 1 -5  5  3  o 280.175 3.0693 18750.54  410.065 18711.22  579.610 18789.95  580.229 279.881 4.3429 280.470 4.3384 -0.5887146     6.138633 
1 1 1 -5  5  4  o 153.981 1.9969 5652.96   146.553 5906.42   210.272 5413.54   204.368 157.336 2.8027 150.626 2.8453 6.709396       3.993848 
1 1 1 -5  5  5  o 97.606  1.6138 2272.49   75.114  2271.75   106.281 2273.22   106.173 97.590  2.2838 97.622  2.2808 -0.3165436E-01 3.227679 
1 1 1 -5  5  6  o 111.620 1.7002 2971.74   90.494  2994.71   128.313 2949.00   127.646 112.049 2.4015 111.190 2.4075 0.8584671      3.400445 
1 1 1 -5  5  7  o 166.513 2.0911 6614.27   166.036 6675.88   235.563 6553.43   234.064 167.284 2.9531 165.742 2.9616 1.541580       4.182262 
1 1 1 -5  5  8  o 248.105 3.3878 14490.76  375.519 15282.17  666.790 14123.16  454.437 252.940 5.5283 243.270 3.9174 9.669205       6.775571 
1 1 1 -5  5  9  o 226.184 3.1674 12148.52  321.455 12396.59  561.641 12027.67  392.014 227.850 5.1693 224.518 3.6616 3.331940       6.334704 
1 1 1 -5  5  10 o 202.255 2.3939 9757.27   230.850 9948.15   329.223 9572.65   323.786 204.201 3.3810 200.309 3.3898 3.891296       4.787723 
1 1 1 -5  5  11 o 146.567 2.7728 5124.88   193.745 5286.09   276.714 4969.84   271.359 148.828 3.8991 144.306 3.9435 4.522186       5.545609 
1 1 1 -5  5  12 o 225.265 3.6714 12116.97  394.256 12504.26  565.330 11750.26  550.105 228.768 5.1823 221.762 5.2021 7.006287       7.342890 
1 1 1 -5  5  13 o 159.401 2.0633 6063.74   156.829 6063.66   221.751 6063.81   221.828 159.400 2.9174 159.402 2.9184 -0.1922607E-02 4.126510 
1 1 1 -5  5  14 o 209.890 2.4718 10525.06  247.381 10660.71  351.705 10392.24  348.024 211.229 3.4918 208.551 3.4996 2.677628       4.943614 
1 1 1 -5  5  15 o 133.934 2.6840 4284.41   171.414 4284.41   171.414 0.0000    0.0000  133.934 2.6840 ?       ?      ?              ?        
1 1 1 -5  5  16 o 151.326 2.0189 5472.33   145.671 5581.47   207.262 5365.79   204.780 152.818 2.8442 149.834 2.8661 2.984390       4.037859 
1 1 1 -5  5  17 o 127.760 1.8638 3902.15   113.541 3954.68   161.028 3850.21   160.119 128.616 2.6256 126.903 2.6460 1.712822       3.727586 
1 1 1 -5  5  18 o 125.719 1.8551 3782.38   111.209 3792.28   157.298 3772.48   157.250 125.884 2.6204 125.554 2.6265 0.3300629      3.710136 
1 1 1 -5  5  19 o 124.968 1.8530 3742.41   110.414 3802.82   156.610 3682.70   155.693 125.974 2.6071 123.962 2.6339 2.011948       3.705992 
1 1 1 -5  5  20 o 91.972  1.6756 2028.05   73.479  2071.64   104.250 1985.02   103.582 92.958  2.3518 90.986  2.3874 1.971878       3.351261 
1 1 1 -5  5  21 o 124.053 1.8607 3701.43   110.068 3733.13   155.734 3669.79   155.585 124.588 2.6214 123.518 2.6415 1.069702       3.721453 
1 1 1 -5  5  22 o 48.759  1.6267 571.662   37.813  555.962   52.975  587.971   53.991  48.074  2.3109 49.443  2.2900 -1.368492      3.253352 
1 1 1 -5  5  23 o 26.910  1.9742 175.978   25.317  168.035   35.677  184.035   35.931  26.288  2.8460 27.532  2.7369 -1.243242      3.948475 
1 1 1 -5  5  24 o 42.523  1.6830 439.764   34.096  414.518   47.381  466.878   49.102  41.248  2.4089 43.798  2.3511 -2.549892      3.366060 
1 1 1 -5  5  25 o 41.709  1.7193 429.380   34.188  422.938   47.807  436.123   48.911  41.394  2.4220 42.023  2.4408 -0.6291351     3.438530 
1 1 1 -5  5  26 o 36.254  2.7490 363.660   46.183  383.024   60.192  335.945   72.011  38.081  3.3147 34.428  4.3864 3.653137       5.498036 
1 1 1 -5  5  27 o 16.333  3.5897 93.930    31.174  114.179   46.119  76.894    42.301  17.964  5.1296 14.702  5.0231 3.261626       7.179494 
1 1 1 -5  6  1  o 170.625 4.2672 6951.41   347.186 6951.41   347.186 0.0000    0.0000  170.625 4.2672 ?       ?      ?              ?        
1 1 1 -5  6  2  o 184.633 2.7440 8141.27   227.829 8128.75   394.195 8147.55   279.180 184.487 4.4809 184.779 3.1685 -0.2920532     5.487951 
1 1 1 -5  6  3  o 198.911 2.3588 9431.28   223.602 9852.67   322.403 9040.73   310.381 203.188 3.3275 194.635 3.3442 8.553131       4.717638 
1 1 1 -5  6  4  o 238.322 2.6947 13554.59  306.200 13821.26  436.521 13296.29  429.626 240.630 3.8043 236.014 3.8174 4.615051       5.389375 
1 1 1 -5  6  5  o 120.148 1.7538 3442.32   100.455 3554.00   143.300 3334.42   140.862 122.063 2.4620 118.232 2.4985 3.831764       3.507660 
1 1 1 -5  6  6  o 210.494 2.4519 10572.28  246.104 10651.02  349.306 10494.67  346.793 211.273 3.4672 209.716 3.4678 1.556412       4.903819 
1 1 1 -5  6  7  o 195.787 3.2960 9145.56   307.715 0.0000    0.0000  9145.56   307.715 ?       ?      195.787 3.2960 ?              ?        
1 1 1 -5  6  8  o 318.979 3.4240 24291.34  520.803 24417.97  738.373 24165.97  734.693 319.807 4.8418 318.152 4.8427 1.654663       6.847991 
1 1 1 -5  6  9  o 295.798 3.2127 20882.11  453.123 21193.47  645.428 20579.49  636.295 297.972 4.5424 293.624 4.5445 4.348053       6.425434 
1 1 1 -5  6  10 o 111.792 1.7223 2980.42   91.807  3028.72   130.508 2933.10   129.172 112.689 2.4287 110.895 2.4427 1.793236       3.444625 
1 1 1 -5  6  11 o 251.510 3.4867 15310.15  396.275 15772.39  491.889 14455.38  668.893 257.061 4.0128 245.958 5.7031 11.10289       6.973407 
1 1 1 -5  6  12 o 224.753 3.6633 12070.54  392.607 12149.85  556.603 11992.02  553.867 225.488 5.1766 224.018 5.1849 1.470154       7.326668 
1 1 1 -5  6  13 o 119.148 1.7890 3382.64   101.528 3616.54   146.416 3166.01   140.907 123.111 2.4941 115.185 2.5654 7.926010       3.577938 
1 1 1 -5  6  14 o 170.488 2.1545 6941.85   175.143 7058.34   249.168 6828.09   246.236 171.902 3.0397 169.074 3.0542 2.828522       4.309021 
1 1 1 -5  6  15 o 154.252 2.0357 5685.03   149.731 5723.60   212.036 5646.66   211.468 154.775 2.8729 153.730 2.8847 1.045212       4.071305 
1 1 1 -5  6  16 f 103.717 1.7160 2569.46   84.866  2553.03   119.527 2586.15   120.517 103.383 2.4246 104.051 2.4290 -0.6680450     3.431977 
1 1 1 -5  6  17 o 158.511 2.0777 6011.17   157.022 6152.85   223.660 5873.46   220.499 160.355 2.9250 156.667 2.9515 3.688110       4.155369 
1 1 1 -5  6  18 o 94.795  1.6905 2148.35   76.371  2255.65   109.329 2046.10   106.727 97.109  2.3610 92.481  2.4201 4.628304       3.381019 
1 1 1 -5  6  19 o 30.338  1.8644 221.350   26.813  192.982   37.774  250.159   38.066  28.362  2.7930 32.313  2.4704 -3.951065      3.728796 
1 1 1 -5  6  20 o 26.731  1.9750 171.110   25.010  200.111   36.542  145.553   34.304  28.864  2.6549 24.598  2.9246 4.266518       3.949926 
1 1 1 -5  6  21 o 77.685  1.6441 1449.19   60.903  1449.89   86.229  1448.48   86.032  77.703  2.3272 77.667  2.3230 0.3677368E-01  3.288157 
1 1 1 -5  6  22 o 48.907  1.9376 570.192   43.170  552.539   53.284  603.913   73.645  47.909  2.3324 49.906  3.0947 -1.996597      3.875165 
1 1 1 -5  6  23 o 27.892  2.3270 194.094   29.669  203.977   37.619  177.831   48.258  28.969  2.7232 26.815  3.7740 2.154324       4.653964 
1 1 1 -5  6  24 o 56.497  1.6388 777.638   44.144  784.645   62.144  770.502   62.718  56.765  2.2958 56.229  2.3391 0.5362511      3.277546 
1 1 1 -5  6  25 o 67.853  1.6506 1134.75   53.345  1062.54   74.084  1212.51   76.875  65.579  2.3691 70.126  2.2989 -4.547020      3.301129 
1 1 1 -5  6  26 o 43.358  2.5334 509.804   51.898  519.051   69.557  498.191   77.947  44.193  3.3007 42.523  3.8441 1.669693       5.066743 
1 1 1 -5  6  27 o 22.002  3.2342 166.345   34.521  92.234    49.415  236.994   48.247  15.361  5.4188 28.643  3.5324 -13.28236      6.468475 
1 1 1 -5  7  1  o 127.000 2.5658 3847.31   155.387 3847.31   155.387 0.0000    0.0000  127.000 2.5658 ?       ?      ?              ?        
1 1 1 -5  7  2  o 270.992 2.9861 17531.79  385.865 17525.45  545.516 17538.13  545.877 270.943 4.2223 271.041 4.2235 -0.9790039E-01 5.972106 
1 1 1 -5  7  3  o 234.666 2.6720 13141.78  298.975 12958.08  420.464 13329.65  425.206 233.007 3.7842 236.325 3.7732 -3.317841      5.343903 
1 1 1 -5  7  4  o 93.989  3.1935 2107.70   143.126 2107.70   143.126 0.0000    0.0000  93.989  3.1935 ?       ?      ?              ?        
1 1 1 -5  7  5  f 81.557  1.9041 1598.38   69.591  1551.95   120.385 1621.68   85.284  80.654  3.1302 82.459  2.1689 -1.805573      3.808177 
1 1 1 -5  7  6  o 83.451  2.2040 1660.91   87.707  1660.91   87.707  0.0000    0.0000  83.451  2.2040 ?       ?      ?              ?        
1 1 1 -5  7  7  o 316.621 3.4026 23934.15  513.722 23892.94  725.718 23975.54  727.310 316.348 4.8108 316.894 4.8131 -0.5460815     6.805150 
1 1 1 -5  7  8  o 147.648 1.9519 5198.62   137.408 5314.99   195.937 5086.01   192.750 149.274 2.7527 146.022 2.7682 3.251205       3.903827 
1 1 1 -5  7  9  o 271.578 2.9955 17602.47  387.920 17643.09  549.055 17561.99  548.149 271.891 4.2349 271.265 4.2376 0.6258240      5.990963 
1 1 1 -5  7  10 o 132.330 1.8619 4169.71   117.358 4449.54   169.640 3912.85   162.526 136.581 2.6047 128.079 2.6611 8.502777       3.723704 
1 1 1 -5  7  11 o 316.993 3.4182 23961.04  516.266 25148.11  747.768 22879.83  713.646 324.483 4.8327 309.503 4.8354 14.97971       6.836442 
1 1 1 -5  7  12 o 196.346 3.3269 9210.07   311.458 9374.35   443.567 9050.29   437.435 198.074 4.6962 194.619 4.7135 3.455215       6.653731 
1 1 1 -5  7  13 o 118.786 1.7834 3367.55   101.019 3382.68   142.717 3352.37   143.007 119.054 2.5139 118.519 2.5304 0.5352859      3.566883 
1 1 1 -5  7  14 o 198.643 2.3792 9431.47   225.366 9428.27   318.569 9434.67   318.863 198.609 3.3637 198.676 3.3657 -0.6718445E-01 4.758440 
1 1 1 -5  7  15 o 85.040  1.6291 1726.58   66.060  1707.11   92.968  1746.43   93.884  84.555  2.3057 85.524  2.3021 -0.9684067     3.258233 
1 1 1 -5  7  16 o 153.323 2.0372 5620.73   148.945 5609.38   210.220 5632.16   211.063 153.168 2.8782 153.478 2.8839 -0.3098755     4.074459 
1 1 1 -5  7  17 o 117.270 1.7979 3288.52   100.536 3278.70   141.601 3298.50   142.764 117.094 2.5360 117.446 2.5492 -0.3512726     3.595775 
1 1 1 -5  7  18 o 182.728 3.2275 8060.87   281.152 8300.05   402.771 7833.56   392.642 185.375 4.5564 180.082 4.5724 5.292740       6.455079 
1 1 1 -5  7  19 o 45.223  1.6419 490.064   35.364  519.863   50.207  460.722   49.821  46.593  2.2598 43.853  2.3825 2.740883       3.283716 
1 1 1 -5  7  20 o 51.707  1.6245 641.464   40.034  662.979   56.490  619.755   56.744  52.584  2.2529 50.829  2.3411 1.754440       3.249057 
1 1 1 -5  7  21 o 89.776  1.6869 1937.04   72.210  1959.13   102.044 1914.89   102.198 90.293  2.3700 89.259  2.4011 1.034470       3.373739 
1 1 1 -5  7  22 o 69.618  1.6310 1167.09   54.141  1150.13   75.990  1184.58   77.156  69.104  2.3060 70.131  2.3072 -1.026932      3.262025 
1 1 1 -5  7  23 o 52.338  1.6473 663.437   41.094  681.406   57.870  645.158   58.366  53.067  2.2869 51.608  2.3717 1.459290       3.294663 
1 1 1 -5  7  24 o 67.476  1.6342 1111.09   52.578  1127.55   74.410  1094.67   74.304  67.985  2.2953 66.966  2.3269 1.019798       3.268446 
1 1 1 -5  7  25 o 29.136  1.9181 213.482   26.512  189.929   37.524  236.959   37.464  27.443  2.8675 30.830  2.5483 -3.387409      3.836202 
1 1 1 -5  7  26 o 13.342  3.1720 51.565    21.995  51.060    25.217  53.173    44.969  13.335  3.7879 13.348  5.0889 -0.1210308E-01 6.343928 
1 1 1 -5  8  1  o 302.799 3.2839 21867.93  473.926 22698.91  682.918 21095.95  658.229 308.342 4.6447 297.255 4.6437 11.08658       6.567877 
1 1 1 -5  8  2  o 112.725 2.4238 3030.77   130.284 3030.77   130.284 0.0000    0.0000  112.725 2.4238 ?       ?      ?              ?        
1 1 1 -5  8  3  o 138.011 2.6670 4543.38   175.515 4543.38   175.515 0.0000    0.0000  138.011 2.6670 ?       ?      ?              ?        
1 1 1 -5  8  4  o 273.195 3.0057 17812.77  391.538 17575.01  550.084 18056.92  557.425 271.348 4.2513 275.043 4.2502 -3.695160      6.011430 
1 1 1 -5  8  5  o 84.550  1.5582 1704.89   62.820  1682.41   88.628  1727.59   89.054  83.990  2.2129 85.110  2.1943 -1.120644      3.116374 
1 1 1 -5  8  6  o 272.193 2.9944 17681.50  388.640 17857.74  552.681 17509.11  546.610 273.535 4.2372 270.852 4.2322 2.682861       5.988770 
1 1 1 -5  8  7  o 572.047 5.8565 78323.85  1597.53 78453.09  2261.01 78195.01  2257.49 572.518 8.2819 571.576 8.2827 0.9426880      11.71295 
1 1 1 -5  8  8  f 95.969  1.6223 2196.55   74.241  2197.43   105.014 2195.67   104.971 95.988  2.2943 95.950  2.2943 0.3861237E-01  3.244597 
1 1 1 -5  8  9  o 202.630 2.3972 9792.92   231.590 10025.91  330.830 9569.04   324.302 204.993 3.3844 200.268 3.3959 4.725540       4.794432 
1 1 1 -5  8  10 o 124.519 1.8063 3696.69   107.219 3826.91   153.365 3572.20   149.954 126.664 2.5392 122.375 2.5697 4.288513       3.612599 
1 1 1 -5  8  11 o 236.058 2.6889 13297.79  302.623 13604.58  432.115 13002.48  423.948 238.730 3.7959 233.387 3.8094 5.343536       5.377732 
1 1 1 -5  8  12 o 267.771 4.2132 17159.63  537.827 17629.03  770.572 16713.75  751.010 271.340 5.9555 264.201 5.9611 7.138794       8.426325 
1 1 1 -5  8  13 o 184.268 3.1979 8125.41   280.990 8209.81   398.547 8042.00   396.222 185.221 4.5124 183.315 4.5327 1.905853       6.395879 
1 1 1 -5  8  14 o 109.996 2.1163 2860.71   104.751 2982.11   182.875 2801.42   127.792 111.677 3.4341 108.316 2.4742 3.361732       4.232533 
1 1 1 -5  8  15 o 75.217  1.5993 1350.13   57.339  1297.15   80.090  1405.84   82.127  73.704  2.2788 76.731  2.2446 -3.027481      3.198590 
1 1 1 -5  8  16 o 159.068 2.0824 6049.87   157.920 5895.32   220.880 6211.49   225.868 156.990 2.9506 161.146 2.9394 -4.156754      4.164811 
1 1 1 -5  8  17 o 106.289 1.7419 2701.98   88.282  2720.20   124.600 2683.62   125.102 106.651 2.4500 105.928 2.4767 0.7228394      3.483771 
1 1 1 -5  8  18 o 42.291  2.3201 430.395   46.680  415.019   67.597  444.412   64.540  41.555  3.4113 43.027  3.1456 -1.471977      4.640256 
1 1 1 -5  8  19 f 28.265  1.9146 192.031   25.768  200.831   36.118  182.907   36.775  28.931  2.6180 27.598  2.7944 1.333326       3.829185 
1 1 1 -5  8  20 o 35.930  1.7567 310.151   30.066  328.039   42.686  292.539   42.356  36.965  2.4217 34.895  2.5455 2.069988       3.513385 
1 1 1 -5  8  21 o 64.842  1.6221 1010.30   50.153  1004.34   70.639  1016.36   71.218  64.650  2.2914 65.034  2.2965 -0.3843079     3.244119 
1 1 1 -5  8  22 f 88.641  1.6839 1895.17   71.167  1873.21   99.787  1917.91   101.527 88.121  2.3747 89.161  2.3879 -1.039528      3.367724 
1 1 1 -5  8  23 o 73.378  2.0432 1301.28   67.366  1365.41   117.865 1270.17   82.098  74.404  3.3220 72.352  2.3796 2.052498       4.086362 
1 1 1 -5  8  24 o 24.283  2.0494 146.154   23.715  139.143   32.957  153.683   34.152  23.673  2.9195 24.894  2.8770 -1.220476      4.098876 
1 1 1 -5  8  25 o 21.285  2.2461 116.373   22.748  106.679   31.711  126.650   32.651  20.326  3.2718 22.245  3.0782 -1.919121      4.492209 
1 1 1 -5  8  26 o 20.822  3.1653 143.829   28.279  159.545   33.246  102.702   53.780  24.661  2.8271 16.983  5.6643 7.678003       6.330648 
1 1 1 -5  9  1  o 271.042 4.2334 17533.78  547.155 17533.78  547.155 0.0000    0.0000  271.042 4.2334 ?       ?      ?              ?        
1 1 1 -5  9  2  o 216.573 2.5094 11191.29  259.154 11198.80  366.508 11183.77  366.491 216.645 3.5477 216.500 3.5500 0.1454468      5.018836 
1 1 1 -5  9  3  o 218.749 2.5272 11417.04  263.608 11316.13  371.625 11519.23  373.982 217.776 3.5786 219.722 3.5694 -1.946045      5.054407 
1 1 1 -5  9  4  o 368.602 3.8928 32446.03  684.184 32899.29  974.357 32005.16  960.948 371.141 5.5055 366.063 5.5051 5.078125       7.785645 
1 1 1 -5  9  5  o 210.111 2.4499 10531.92  245.448 10426.04  345.302 10640.06  348.957 209.043 3.4640 211.178 3.4653 -2.134689      4.899779 
1 1 1 -5  9  6  o 234.842 3.2767 13262.30  346.967 13470.37  427.978 12863.31  592.655 237.597 3.7775 232.087 5.3551 5.509247       6.553355 
1 1 1 -5  9  7  o 408.164 5.2428 40063.80  964.816 40535.33  1188.89 39154.25  1651.19 411.908 6.0529 404.420 8.5621 7.487946       10.48556 
1 1 1 -5  9  8  o 156.231 2.8577 5822.27   212.893 0.0000    0.0000  5822.27   212.893 ?       ?      156.231 2.8577 ?              ?        
1 1 1 -5  9  9  o 121.959 1.7862 3546.98   103.849 3665.45   147.995 3432.06   145.760 123.965 2.5036 119.952 2.5483 4.012321       3.572361 
1 1 1 -5  9  10 o 56.675  1.8678 771.241   47.581  751.180   81.884  781.467   58.464  56.109  3.0604 57.240  2.1419 -1.130745      3.735522 
1 1 1 -5  9  11 o 138.925 1.9089 4598.90   126.344 4880.63   182.100 4337.38   175.441 143.023 2.6701 134.826 2.7288 8.196671       3.817824 
1 1 1 -5  9  12 f 237.718 3.3062 13375.66  351.586 13114.97  426.591 13927.76  620.808 234.276 3.8186 241.160 5.3985 -6.884491      6.612482 
1 1 1 -5  9  13 o 27.331  1.8206 178.093   23.618  155.538   32.690  202.723   34.161  25.522  2.6861 29.140  2.4584 -3.618793      3.641275 
1 1 1 -5  9  14 o 53.650  1.5696 686.692   40.132  654.914   56.027  720.179   57.514  52.376  2.2433 54.925  2.1959 -2.549286      3.139192 
1 1 1 -5  9  15 o 69.932  1.5760 1167.97   52.551  1177.86   73.988  1157.91   74.652  70.231  2.2093 69.632  2.2483 0.5993958      3.152091 
1 1 1 -5  9  16 o 96.977  2.0627 2267.52   90.336  2195.63   153.697 2305.46   111.658 95.736  3.3667 98.217  2.3841 -2.480911      4.125377 
1 1 1 -5  9  17 o 160.292 2.0959 6155.71   160.191 6088.72   225.146 6224.38   227.970 159.409 2.9619 161.174 2.9662 -1.765045      4.191793 
1 1 1 -5  9  18 f 71.801  2.2741 1238.80   77.857  1244.47   110.610 1233.23   109.610 71.962  3.2234 71.639  3.2086 0.3232117      4.548116 
1 1 1 -5  9  19 f 71.934  1.6094 1240.05   55.203  1230.91   77.684  1249.37   78.459  71.666  2.2732 72.201  2.2789 -0.5346909     3.218787 
1 1 1 -5  9  20 o 23.241  2.1886 131.035   24.008  153.291   34.114  109.195   33.793  25.229  2.8356 21.253  3.3345 3.976324       4.377197 
1 1 1 -5  9  21 o 74.200  1.9719 1316.29   66.514  1372.34   113.594 1287.05   82.051  75.257  3.1654 73.144  2.3525 2.113266       3.943839 
1 1 1 -5  9  22 o 63.425  1.6378 970.644   49.526  950.726   69.227  991.526   70.882  62.760  2.3132 64.090  2.3193 -1.330429      3.275685 
1 1 1 -5  9  23 o 22.233  3.0141 133.648   27.703  113.129   52.218  141.686   32.682  20.426  5.3114 24.040  2.8510 -3.613306      6.028166 
1 1 1 -5  9  24 o 22.894  2.5964 135.713   26.532  135.232   43.739  135.993   33.373  22.469  4.2377 23.320  3.0011 -0.8508987     5.192741 
1 1 1 -5  9  25 o 27.377  2.4136 200.324   30.001  181.818   48.914  211.484   37.985  25.909  3.9591 28.844  2.7617 -2.934298      4.827116 
1 1 1 -5  9  26 o 12.342  4.1342 45.961    28.649  0.0000    0.0000  45.961    28.649  ?       ?      12.342  4.1342 ?              ?        
1 1 1 -5  10 1  o 564.284 8.1896 76203.76  2203.64 76203.76  2203.64 0.0000    0.0000  564.284 8.1896 ?       ?      ?              ?        
1 1 1 -5  10 2  o 187.507 3.2049 8387.54   286.556 8387.54   286.556 0.0000    0.0000  187.507 3.2049 ?       ?      ?              ?        
1 1 1 -5  10 3  o 209.711 2.4540 10488.10  245.349 10781.51  351.031 10207.86  343.058 212.578 3.4629 206.844 3.4781 5.733261       4.908075 
1 1 1 -5  10 4  o 474.199 4.9017 53756.63  1108.37 53990.80  1571.16 53524.63  1563.81 475.227 6.9333 473.171 6.9308 2.055634       9.803376 
1 1 1 -5  10 5  o 101.789 1.6468 2471.01   79.933  2461.63   112.765 2480.48   113.323 101.594 2.3277 101.983 2.3303 -0.3882980     3.293680 
1 1 1 -5  10 6  o 122.326 2.5149 3568.99   146.695 3568.99   146.695 0.0000    0.0000  122.326 2.5149 ?       ?      ?              ?        
1 1 1 -5  10 7  o 238.571 2.7011 13577.57  307.237 13898.45  438.830 13269.06  430.292 241.335 3.8132 235.807 3.8267 5.528381       5.402260 
1 1 1 -5  10 8  o 264.611 2.9336 16707.00  370.092 17108.51  529.033 16322.18  517.922 267.724 4.1439 261.498 4.1535 6.225525       5.867180 
1 1 1 -5  10 9  o 209.841 2.4600 10491.05  245.941 11069.74  355.819 9961.67   340.323 215.374 3.4646 204.309 3.4932 11.06503       4.919960 
1 1 1 -5  10 10 o 130.574 2.6147 4058.00   162.477 4433.57   236.483 3722.22   223.610 136.281 3.6390 124.866 3.7555 11.41556       5.229337 
1 1 1 -5  10 11 o 89.175  1.6133 1897.22   68.598  1871.18   96.679  1923.63   97.350  88.559  2.2894 89.792  2.2736 -1.233139      3.226559 
1 1 1 -5  10 12 o 45.263  1.5843 489.789   34.119  524.477   48.086  454.619   48.419  46.881  2.1510 43.644  2.3265 3.236938       3.168512 
1 1 1 -5  10 13 o 165.933 2.1139 6577.99   167.251 6492.24   234.838 6666.27   238.256 164.835 2.9877 167.030 2.9914 -2.194183      4.227834 
1 1 1 -5  10 14 o 138.784 1.9199 4600.78   127.040 4503.19   178.020 4702.06   181.352 137.285 2.7193 140.284 2.7110 -2.999451      3.839846 
1 1 1 -5  10 15 o 116.017 1.7775 3215.26   98.316  3121.91   137.650 3312.47   140.471 114.297 2.5256 117.737 2.5020 -3.439186      3.555099 
1 1 1 -5  10 16 o 85.889  2.3222 1769.20   95.033  1830.10   133.531 1706.69   135.281 87.399  3.2040 84.380  3.3622 3.018883       4.644343 
1 1 1 -5  10 17 o 250.854 2.8564 15159.41  341.686 15176.03  482.770 15142.73  483.665 250.995 4.0336 250.712 4.0456 0.2832336      5.712892 
1 1 1 -5  10 18 o 127.207 2.6521 3903.62   160.849 3807.27   226.176 4002.21   228.797 125.609 3.7761 128.805 3.7251 -3.196251      5.304263 
1 1 1 -5  10 19 o 90.108  1.6812 1947.81   72.232  1948.28   101.613 1947.32   102.699 90.122  2.3645 90.093  2.3905 0.2823639E-01  3.362337 
1 1 1 -5  10 20 o 121.094 1.8498 3528.69   106.813 3544.24   150.663 3512.99   151.452 121.367 2.6033 120.820 2.6288 0.5470505      3.699675 
1 1 1 -5  10 21 o 33.752  2.6407 278.038   41.899  276.160   54.790  280.683   65.025  33.683  3.4112 33.821  4.0319 -0.1375237     5.281353 
1 1 1 -5  10 22 o 53.395  1.6479 688.827   41.939  662.438   58.468  716.795   60.191  52.338  2.3427 54.451  2.3181 -2.112980      3.295747 
1 1 1 -5  10 23 o 44.623  2.3800 499.674   50.168  457.157   73.962  535.905   68.276  42.694  3.6329 46.552  3.0757 -3.857479      4.760056 
1 1 1 -5  10 24 o 74.084  1.6848 1353.11   59.496  1309.81   82.772  1399.39   85.578  72.859  2.3824 75.309  2.3831 -2.449295      3.369685 
1 1 1 -5  10 25 o 19.743  2.4367 104.634   21.917  74.002    29.865  140.385   32.264  16.166  3.9156 23.320  2.9013 -7.154739      4.873363 
1 1 1 -5  10 26 o 17.188  2.9552 106.545   25.763  52.594    48.325  127.966   30.451  12.625  5.1296 21.750  2.9360 -9.125566      5.910350 
1 1 1 -5  11 1  o 228.013 3.7026 12405.34  402.581 12405.34  402.581 0.0000    0.0000  228.013 3.7026 ?       ?      ?              ?        
1 1 1 -5  11 2  o 300.008 3.2518 21484.23  465.193 21344.62  655.950 21625.49  659.831 299.027 4.6002 300.988 4.5973 -1.961273      6.503616 
1 1 1 -5  11 3  o 317.903 3.4185 24127.29  518.209 24058.95  731.774 24196.04  733.948 317.452 4.8341 318.355 4.8347 -0.9031677     6.836914 
1 1 1 -5  11 4  o 312.059 4.7534 23247.77  707.329 23247.77  707.329 0.0000    0.0000  312.059 4.7534 ?       ?      ?              ?        
1 1 1 -5  11 5  o 45.698  1.4894 498.245   32.441  509.304   45.574  486.886   46.188  46.212  2.0681 45.183  2.1437 1.028923       2.978720 
1 1 1 -5  11 6  o 539.619 6.8308 70452.78  1665.52 71853.52  2061.81 67822.26  2825.47 547.920 7.8913 531.317 11.152 16.60297       13.66168 
1 1 1 -5  11 7  o 185.608 2.7661 8296.02   231.525 8455.31   285.885 7992.45   394.665 188.252 3.1847 182.963 4.5236 5.289032       5.532206 
1 1 1 -5  11 8  o 111.172 2.0938 2942.13   104.643 2928.97   128.014 2968.64   181.662 110.811 2.4227 111.534 3.4157 -0.7228241     4.187615 
1 1 1 -5  11 9  o 309.202 4.7295 22840.76  697.328 22840.76  697.328 0.0000    0.0000  309.202 4.7295 ?       ?      ?              ?        
1 1 1 -5  11 10 o 137.728 2.6919 4512.11   176.300 4072.75   241.539 5013.08   257.919 130.577 3.8792 144.879 3.7333 -14.30165      5.383827 
1 1 1 -5  11 11 o 79.387  1.5741 1503.78   59.581  1535.19   84.675  1472.97   83.852  80.209  2.2139 78.566  2.2382 1.642815       3.148116 
1 1 1 -5  11 12 o 156.779 2.0460 5871.39   152.952 5930.19   216.717 5813.04   215.898 157.562 2.8844 155.996 2.9024 1.565918       4.091919 
1 1 1 -5  11 13 o 169.466 2.1431 6862.27   173.160 6724.11   242.663 7005.60   247.170 167.728 3.0340 171.204 3.0276 -3.475708      4.286205 
1 1 1 -5  11 14 o 91.645  1.6479 2004.33   71.966  1904.96   100.326 2109.66   103.289 89.305  2.3559 93.985  2.3047 -4.679420      3.295729 
1 1 1 -5  11 15 o 141.997 2.7506 4822.40   186.245 4822.40   186.245 0.0000    0.0000  141.997 2.7506 ?       ?      ?              ?        
1 1 1 -5  11 16 o 100.909 2.4065 2441.82   115.761 2393.83   161.199 2492.93   166.345 99.889  3.3842 101.929 3.4224 -2.039337      4.813095 
1 1 1 -5  11 17 o 75.454  2.3124 1362.69   83.202  0.0000    0.0000  1362.69   83.202  ?       ?      75.454  2.3124 ?              ?        
1 1 1 -5  11 18 o 88.510  2.3492 1886.77   99.108  1966.18   141.385 1810.06   138.965 90.352  3.2816 86.669  3.3625 3.683052       4.698444 
1 1 1 -5  11 19 o 137.980 1.9504 4580.25   128.326 4580.51   180.817 4579.98   182.150 137.988 2.7480 137.971 2.7686 0.1712036E-01  3.900846 
1 1 1 -5  11 20 o 33.702  1.8408 273.559   29.330  228.321   40.636  322.757   42.377  30.771  2.7694 36.633  2.4259 -5.862280      3.681654 
1 1 1 -5  11 21 o 50.076  2.3588 609.552   56.005  595.152   74.942  627.766   84.286  49.459  3.1776 50.693  3.4868 -1.233608      4.717513 
1 1 1 -5  11 22 o 34.578  1.7900 290.385   29.508  285.517   41.217  295.503   42.265  34.283  2.5212 34.873  2.5416 -0.5891342     3.580017 
1 1 1 -5  11 23 o 59.240  2.3634 882.360   66.449  810.911   95.642  949.030   92.388  56.744  3.5346 61.736  3.1383 -4.991684      4.726797 
1 1 1 -5  11 24 o 48.935  1.7145 594.576   39.975  594.476   55.449  594.683   57.684  48.970  2.3745 48.899  2.4738 0.7113647E-01  3.429036 
1 1 1 -5  11 25 o 33.884  1.8521 294.836   29.900  309.993   42.502  279.985   42.070  34.799  2.5613 32.969  2.6760 1.830654       3.704233 
1 1 1 -5  11 26 f 61.340  2.2241 1041.40   60.575  1083.27   106.481 1021.37   73.655  60.527  3.6892 62.152  2.4852 -1.624329      4.448260 
1 1 1 -5  12 1  o 271.540 4.2423 17600.27  549.305 17600.27  549.305 0.0000    0.0000  271.540 4.2423 ?       ?      ?              ?        
1 1 1 -5  12 2  o 286.778 3.1321 19628.50  428.273 19277.40  600.847 19991.09  610.609 284.172 4.4341 289.385 4.4249 -5.213257      6.264252 
1 1 1 -5  12 3  o 302.272 4.6375 21813.96  668.446 0.0000    0.0000  21813.96  668.446 ?       ?      302.272 4.6375 ?              ?        
1 1 1 -5  12 4  o 166.649 2.9756 6625.25   236.463 6625.25   236.463 0.0000    0.0000  166.649 2.9756 ?       ?      ?              ?        
1 1 1 -5  12 5  o 222.301 3.6121 11792.87  382.897 11792.87  382.897 0.0000    0.0000  222.301 3.6121 ?       ?      ?              ?        
1 1 1 -5  12 6  o 173.065 3.0482 7146.10   251.554 7146.10   251.554 0.0000    0.0000  173.065 3.0482 ?       ?      ?              ?        
1 1 1 -5  12 7  o 234.868 2.6682 13167.15  298.827 13218.36  423.380 13116.32  421.835 235.323 3.7730 234.413 3.7738 0.9101715      5.336389 
1 1 1 -5  12 8  o 125.471 1.8096 3755.64   108.258 3832.72   153.672 3679.70   152.533 126.749 2.5425 124.192 2.5757 2.556984       3.619180 
1 1 1 -5  12 9  o 219.249 2.5396 11479.09  265.506 11528.66  376.209 11429.90  374.761 219.720 3.5907 218.777 3.5923 0.9432983      5.079128 
1 1 1 -5  12 10 o 171.358 3.0364 7022.45   248.113 7002.40   350.562 7042.58   351.210 171.113 4.2964 171.604 4.2920 -0.4906921     6.072878 
1 1 1 -5  12 11 o 115.828 1.7570 3202.66   97.036  3259.09   137.953 3147.40   136.518 116.839 2.4761 114.818 2.4934 2.020622       3.513999 
1 1 1 -5  12 12 o 81.868  1.5866 1600.26   61.929  1635.85   87.597  1564.68   87.564  82.779  2.2192 80.956  2.2683 1.823036       3.173274 
1 1 1 -5  12 13 o 152.189 2.0156 5535.56   146.275 5497.54   205.989 5574.23   207.750 151.663 2.8483 152.716 2.8528 -1.053589      4.031293 
1 1 1 -5  12 14 o 161.343 2.0868 6225.80   160.538 6145.30   225.488 6308.54   228.613 160.286 2.9502 162.400 2.9521 -2.114502      4.173537 
1 1 1 -5  12 15 o 38.412  1.6299 352.421   29.835  334.647   41.620  371.210   42.791  37.415  2.3328 39.409  2.2771 -1.993397      3.259885 
1 1 1 -5  12 16 f 60.806  2.2313 889.877   64.489  949.645   89.928  826.598   92.531  62.933  2.9966 58.679  3.3069 4.254520       4.462694 
1 1 1 -5  12 17 o 180.064 2.7733 7794.94   223.588 7730.88   272.377 7927.27   391.502 179.319 3.1854 180.809 4.5408 -1.489822      5.546665 
1 1 1 -5  12 18 o 136.093 2.7295 4450.62   177.133 4450.62   177.133 0.0000    0.0000  136.093 2.7295 ?       ?      ?              ?        
1 1 1 -5  12 19 o 51.676  2.1762 680.332   47.880  733.538   57.551  560.713   86.293  55.297  2.1826 48.056  3.7657 7.241016       4.352498 
1 1 1 -5  12 20 o 60.982  2.0433 893.950   54.570  886.317   65.241  911.727   99.569  60.715  2.2534 61.249  3.4091 -0.5347404     4.086557 
1 1 1 -5  12 21 o 32.036  2.7619 251.873   41.663  244.059   54.425  262.933   64.752  31.517  3.6214 32.556  4.1711 -1.038874      5.523821 
1 1 1 -5  12 22 o 29.857  1.9177 216.835   27.229  197.379   37.137  239.455   40.043  28.408  2.7415 31.307  2.6823 -2.898588      3.835424 
1 1 1 -5  12 23 o 14.015  3.4966 48.983    28.814  57.526    44.570  42.848    37.768  14.821  5.1517 13.209  4.7290 1.611703       6.993114 
1 1 1 -5  12 24 o 13.939  2.6283 53.212    19.632  82.285    27.472  22.870    28.065  17.530  3.4092 10.349  4.0012 7.181126       5.256595 
1 1 1 -5  12 25 o 37.866  2.5376 370.368   45.820  0.0000    0.0000  370.368   45.820  ?       ?      37.866  2.5376 ?              ?        
1 1 1 -5  13 1  o 367.039 3.8833 32183.61  679.540 32893.43  972.284 31505.78  950.128 370.993 5.4960 363.085 5.4877 7.908508       7.766658 
1 1 1 -5  13 2  o 190.275 3.2531 8639.12   295.161 8639.12   295.161 0.0000    0.0000  190.275 3.2531 ?       ?      ?              ?        
1 1 1 -5  13 3  o 233.953 5.3294 13078.41  594.554 13078.41  594.554 0.0000    0.0000  233.953 5.3294 ?       ?      ?              ?        
1 1 1 -5  13 4  o 391.011 5.0603 36938.12  893.961 35519.74  1516.68 37693.22  1106.62 384.946 8.2625 397.077 5.8444 -12.13141      10.12061 
1 1 1 -5  13 5  o 51.042  1.4959 621.370   36.361  664.424   51.875  579.789   50.980  52.780  2.0611 49.303  2.1684 3.476974       2.991726 
1 1 1 -5  13 6  o 201.576 2.3848 9694.13   229.184 9949.78   327.554 9448.93   320.784 204.180 3.3643 198.973 3.3809 5.206390       4.769579 
1 1 1 -5  13 7  o 36.742  2.2345 322.036   39.150  322.036   39.150  0.0000    0.0000  36.742  2.2345 ?       ?      ?              ?        
1 1 1 -5  13 8  o 166.009 2.1033 6575.09   166.457 6383.05   232.527 6776.95   238.395 163.524 2.9820 168.495 2.9671 -4.971039      4.206664 
1 1 1 -5  13 9  o 203.120 2.4039 9855.92   232.832 9792.57   328.377 9919.96   330.180 202.463 3.4013 203.776 3.3979 -1.313095      4.807788 
1 1 1 -5  13 10 o 106.859 2.4114 2720.92   122.475 2427.42   168.599 3048.83   178.212 100.769 3.5087 112.950 3.3088 -12.18056      4.822782 
1 1 1 -5  13 11 o 182.141 2.2392 7928.82   194.471 8057.78   276.631 7802.81   273.444 183.606 3.1596 180.676 3.1738 2.930328       4.478433 
1 1 1 -5  13 12 o 54.108  2.1743 698.981   56.101  0.0000    0.0000  698.981   56.101  ?       ?      54.108  2.1743 ?              ?        
1 1 1 -5  13 13 o 62.704  1.8603 890.837   52.798  1094.91   93.878  796.424   63.854  67.667  2.9094 57.742  2.3191 9.925018       3.720583 
1 1 1 -5  13 14 o 82.185  1.6040 1613.26   62.844  1564.22   87.847  1664.67   89.939  80.906  2.2770 83.465  2.2598 -2.558701      3.208018 
1 1 1 -5  13 15 o 100.360 2.3812 2409.15   113.958 2409.15   113.958 0.0000    0.0000  100.360 2.3812 ?       ?      ?              ?        
1 1 1 -5  13 16 o 70.942  1.9408 1191.97   61.464  1165.90   74.401  1248.02   109.076 69.801  2.2353 72.084  3.1733 -2.282860      3.881539 
1 1 1 -5  13 17 o 35.549  1.7328 302.085   29.117  250.515   39.959  360.470   42.517  32.312  2.5933 38.787  2.2988 -6.474060      3.465520 
1 1 1 -5  13 18 o 32.598  1.8317 254.624   28.414  233.172   39.147  278.509   41.307  31.146  2.6358 34.049  2.5441 -2.902929      3.663299 
1 1 1 -5  13 19 o 76.520  1.6376 1404.81   59.703  1328.90   82.812  1486.97   86.154  74.366  2.3353 78.675  2.2965 -4.308563      3.275231 
1 1 1 -5  13 20 o 51.940  1.6360 649.840   40.490  651.899   56.241  647.624   58.340  52.036  2.2666 51.844  2.3599 0.1919785      3.272037 
1 1 1 -5  13 21 o 26.986  2.6066 177.214   29.276  174.254   33.875  185.950   58.192  26.779  2.6528 27.192  4.4878 -0.4130421     5.213243 
1 1 1 -5  13 22 o 43.255  1.6932 455.372   34.885  433.589   47.982  479.796   50.807  42.163  2.3865 44.346  2.4026 -2.183006      3.386475 
1 1 1 -5  13 23 o 27.670  2.8964 206.287   36.226  183.496   55.662  223.035   47.714  25.781  4.7009 29.558  3.3852 -3.776922      5.792896 
1 1 1 -5  13 24 o 32.265  1.9119 264.788   29.317  236.950   40.318  296.022   42.707  30.410  2.7803 34.119  2.6250 -3.708954      3.823709 
1 1 1 -5  13 25 o 11.229  3.9448 37.117    26.166  0.0000    0.0000  37.117    26.166  ?       ?      11.229  3.9448 ?              ?        
1 1 1 -5  14 1  o 232.205 3.7546 12873.95  415.735 12873.95  415.735 0.0000    0.0000  232.205 3.7546 ?       ?      ?              ?        
1 1 1 -5  14 2  o 234.973 2.6748 13178.30  299.662 13445.38  428.060 12921.63  419.637 237.307 3.7828 232.639 3.7828 4.667892       5.349662 
1 1 1 -5  14 3  o 247.438 3.9374 14640.68  464.560 14488.53  654.245 14795.41  659.765 246.140 5.5741 248.735 5.5625 -2.594650      7.874784 
1 1 1 -5  14 4  o 183.595 3.1697 8050.24   277.445 8259.96   396.361 7848.77   388.491 185.940 4.4703 181.251 4.4949 4.689224       6.339381 
1 1 1 -5  14 5  o 147.323 2.7729 5179.22   194.801 5179.22   194.801 0.0000    0.0000  147.323 2.7729 ?       ?      ?              ?        
1 1 1 -5  14 6  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -5  14 7  o 126.273 1.8135 3805.09   109.190 3738.49   153.622 3873.08   155.226 125.156 2.5741 127.390 2.5553 -2.233849      3.627048 
1 1 1 -5  14 8  o 49.767  1.5131 590.998   35.897  571.917   50.525  610.448   51.010  48.956  2.1643 50.579  2.1150 -1.623215      3.026131 
1 1 1 -5  14 9  o 157.857 2.0424 5952.06   153.738 5916.57   216.730 5988.01   218.113 157.384 2.8879 158.331 2.8889 -0.9472198     4.084793 
1 1 1 -5  14 10 o 182.833 2.2449 7981.97   195.616 7662.75   271.854 8324.71   281.694 179.045 3.1841 186.621 3.1654 -7.576111      4.489860 
1 1 1 -5  14 11 o 121.515 2.5460 3527.08   147.524 0.0000    0.0000  3527.08   147.524 ?       ?      121.515 2.5460 ?              ?        
1 1 1 -5  14 12 o 93.743  1.6452 2099.02   73.544  2098.70   104.051 2099.33   103.964 93.736  2.3279 93.750  2.3256 -0.1423645E-01 3.290482 
1 1 1 -5  14 13 o 196.623 3.3600 9302.79   315.025 9220.88   443.408 9386.28   447.649 195.750 4.7503 197.497 4.7533 -1.746597      6.720052 
1 1 1 -5  14 14 o 179.704 2.2334 7737.45   191.356 7577.02   267.996 7904.33   273.320 177.804 3.1609 181.605 3.1562 -3.801163      4.466829 
1 1 1 -5  14 15 o 69.405  1.5668 1151.30   51.833  1110.28   72.161  1195.02   74.501  68.128  2.2212 70.681  2.2104 -2.553123      3.133676 
1 1 1 -5  14 16 o 171.721 2.1846 7082.73   178.820 6853.12   249.059 7327.03   256.904 168.849 3.0933 174.593 3.0858 -5.744034      4.369254 
1 1 1 -5  14 17 o 57.636  1.5829 796.410   43.493  815.664   61.457  777.092   61.560  58.338  2.2092 56.934  2.2675 1.403992       3.165793 
1 1 1 -5  14 18 o 94.717  1.6938 2154.52   76.453  2259.26   108.931 2052.85   107.328 96.996  2.3551 92.437  2.4349 4.559624       3.387552 
1 1 1 -5  14 19 o 76.351  1.6210 1401.71   59.011  1395.59   82.725  1408.05   84.203  76.185  2.2771 76.516  2.3078 -0.3305511     3.242070 
1 1 1 -5  14 20 o 63.441  1.6195 969.875   48.969  939.208   67.931  1003.05   70.653  62.401  2.2829 64.482  2.2978 -2.081039      3.239094 
1 1 1 -5  14 21 o 37.073  1.7412 335.078   30.675  350.415   42.339  318.133   44.504  38.004  2.3363 36.142  2.5823 1.861984       3.482343 
1 1 1 -5  14 22 o 28.430  1.8690 198.583   25.136  166.684   34.555  234.426   36.630  25.959  2.7915 30.901  2.4859 -4.941957      3.737932 
1 1 1 -5  14 23 o 21.320  3.1985 132.215   32.072  89.491    47.909  166.909   43.172  17.347  5.3017 25.293  3.5795 -7.945818      6.396960 
1 1 1 -5  14 24 o 25.574  2.9630 194.884   31.860  165.358   54.954  209.833   39.103  22.811  5.1714 28.337  2.8939 -5.525352      5.926000 
1 1 1 -5  14 25 o 10.182  4.2719 25.733    35.005  0.0000    0.0000  25.733    35.005  ?       ?      10.182  4.2719 ?              ?        
1 1 1 -5  15 1  o 116.728 2.4966 3251.71   138.967 3251.71   138.967 0.0000    0.0000  116.728 2.4966 ?       ?      ?              ?        
1 1 1 -5  15 2  o 98.792  1.6517 2327.58   77.786  2406.50   111.357 2252.39   108.702 100.426 2.3254 97.157  2.3463 3.269562       3.303400 
1 1 1 -5  15 3  o 123.076 2.5382 3616.71   148.889 3456.98   208.364 3783.34   212.828 120.298 3.6323 125.854 3.5463 -5.556007      5.076424 
1 1 1 -5  15 4  o 152.107 2.8314 5523.36   205.232 5258.24   285.220 5808.01   295.538 148.323 4.0326 155.890 3.9757 -7.566498      5.662896 
1 1 1 -5  15 5  o 164.394 2.9576 6461.94   231.848 6437.33   326.970 6486.82   328.803 164.079 4.1790 164.708 4.1864 -0.6286621     5.915219 
1 1 1 -5  15 6  o 150.097 2.8094 5379.23   201.081 0.0000    0.0000  5379.23   201.081 ?       ?      150.097 2.8094 ?              ?        
1 1 1 -5  15 7  o 57.093  1.5079 777.771   41.046  760.532   57.664  795.478   58.439  56.452  2.1421 57.734  2.1227 -1.282890      3.015726 
1 1 1 -5  15 8  o 152.812 2.0024 5578.03   145.913 5605.24   206.812 5551.06   205.896 153.184 2.8313 152.441 2.8325 0.7421417      4.004866 
1 1 1 -5  15 9  o 85.750  1.5914 1755.25   65.059  1705.40   91.487  1806.24   92.538  84.518  2.2700 86.983  2.2310 -2.464806      3.182843 
1 1 1 -5  15 10 o 85.764  1.5912 1756.11   65.069  1721.94   91.544  1791.00   92.508  84.920  2.2607 86.608  2.2400 -1.687248      3.182451 
1 1 1 -5  15 11 o 198.376 2.3752 9416.52   224.665 9272.31   315.328 9565.21   320.177 196.833 3.3596 199.918 3.3586 -3.084900      4.750445 
1 1 1 -5  15 12 o 203.268 2.4207 9897.54   234.631 9875.12   331.194 9920.14   332.446 203.037 3.4208 203.498 3.4259 -0.4608002     4.841361 
1 1 1 -5  15 13 o 131.925 2.6567 4178.67   167.110 4260.63   237.222 4097.94   235.445 133.214 3.7344 130.635 3.7796 2.579071       5.313313 
1 1 1 -5  15 14 f 63.570  2.2151 966.477   67.147  0.0000    0.0000  966.477   67.147  ?       ?      63.570  2.2151 ?              ?        
1 1 1 -5  15 15 o 101.092 1.6972 2447.10   81.802  2393.88   114.666 2502.25   116.733 99.973  2.4053 102.212 2.3950 -2.239838      3.394346 
1 1 1 -5  15 16 o 110.068 1.7540 2902.80   91.999  2764.98   127.858 3050.75   132.476 107.358 2.4975 112.779 2.4634 -5.420845      3.507973 
1 1 1 -5  15 17 o 23.985  1.9739 138.972   22.481  146.367   30.972  130.738   32.682  24.674  2.6324 23.296  2.9420 1.378500       3.947751 
1 1 1 -5  15 18 o 46.503  1.6039 519.603   35.551  523.858   49.645  515.124   50.932  46.705  2.2291 46.302  2.3068 0.4028397      3.207869 
1 1 1 -5  15 19 o 68.338  1.6056 1123.87   52.308  1096.29   73.028  1152.93   74.960  67.478  2.2696 69.198  2.2717 -1.720726      3.211193 
1 1 1 -5  15 20 o 29.067  1.8324 204.344   25.299  180.532   34.770  231.133   36.880  27.257  2.6751 30.877  2.5048 -3.620070      3.664721 
1 1 1 -5  15 21 o 38.638  1.6893 362.026   31.044  331.552   42.308  397.570   45.692  36.879  2.4058 40.397  2.3720 -3.517487      3.378538 
1 1 1 -5  15 22 o 28.457  1.9326 201.105   26.183  195.509   35.852  207.501   38.329  28.056  2.6798 28.857  2.7854 -0.8011780     3.865223 
1 1 1 -5  15 23 o 37.737  2.5053 375.817   44.946  399.222   66.800  356.457   60.754  38.725  3.6174 36.749  3.4669 1.976307       5.010538 
1 1 1 -5  15 24 o 16.612  3.0091 77.804    21.998  104.548   42.173  67.807    25.784  17.902  4.8292 15.323  3.5914 2.579172       6.018224 
1 1 1 -5  16 1  o 75.205  2.1932 1349.84   78.653  1349.84   78.653  0.0000    0.0000  75.205  2.1932 ?       ?      ?              ?        
1 1 1 -5  16 2  o 57.515  3.0744 790.212   84.318  790.212   84.318  0.0000    0.0000  57.515  3.0744 ?       ?      ?              ?        
1 1 1 -5  16 3  o 87.623  2.2601 1833.84   94.348  1728.24   132.142 1943.66   134.751 85.047  3.2584 90.199  3.1329 -5.152046      4.520208 
1 1 1 -5  16 4  o 88.139  2.2605 1855.40   94.968  1781.06   132.937 1932.88   135.717 86.335  3.2291 89.944  3.1643 -3.608398      4.521052 
1 1 1 -5  16 5  o 149.883 2.8077 5374.02   200.640 5503.00   285.634 5248.40   281.899 151.661 3.9496 148.105 3.9916 3.555252       5.615341 
1 1 1 -5  16 6  o 108.632 1.6989 2817.13   87.999  2780.17   123.675 2855.03   125.238 107.910 2.4035 109.353 2.4017 -1.443306      3.397783 
1 1 1 -5  16 7  o 232.098 2.6567 12886.89  294.004 12660.47  412.302 13121.12  419.355 230.023 3.7589 234.172 3.7555 -4.148102      5.313478 
1 1 1 -5  16 8  o 65.466  2.1485 1023.12   67.070  1023.12   67.070  0.0000    0.0000  65.466  2.1485 ?       ?      ?              ?        
1 1 1 -5  16 9  o 182.037 2.2393 7923.69   194.368 8060.54   276.599 7790.20   273.189 183.591 3.1595 180.484 3.1743 3.107544       4.478662 
1 1 1 -5  16 10 o 131.018 1.8542 4102.10   115.835 4044.86   163.059 4160.41   164.581 130.095 2.6285 131.941 2.6159 -1.846710      3.708327 
1 1 1 -5  16 11 o 137.791 1.9095 4540.07   125.461 4510.24   176.735 4570.38   178.130 137.335 2.6987 138.247 2.7021 -0.9120483     3.818945 
1 1 1 -5  16 12 o 75.332  1.5626 1356.45   56.126  1375.34   79.175  1337.38   79.576  75.860  2.1887 74.803  2.2309 1.057785       3.125294 
1 1 1 -5  16 13 o 97.683  2.3632 2288.66   109.989 2162.63   153.392 2422.04   157.798 94.907  3.3894 100.458 3.2941 -5.550491      4.726425 
1 1 1 -5  16 14 o 62.950  1.5534 948.078   46.622  938.022   65.267  958.555   66.622  62.610  2.1861 63.290  2.2075 -0.6793213     3.106755 
1 1 1 -5  16 15 o 73.732  1.5881 1300.79   55.792  1231.83   77.558  1374.75   80.319  71.706  2.2682 75.759  2.2233 -4.052811      3.176183 
1 1 1 -5  16 16 f 62.772  1.5667 944.012   46.877  916.008   65.291  973.807   67.346  61.811  2.2152 63.732  2.2160 -1.920139      3.133312 
1 1 1 -5  16 17 o 58.703  1.5810 827.120   44.249  824.296   61.986  830.055   63.188  58.604  2.2181 58.802  2.2535 -0.1981163     3.162022 
1 1 1 -5  16 18 o 75.588  1.6094 1374.05   58.004  1356.92   81.425  1391.71   82.649  75.110  2.2734 76.066  2.2786 -0.9553833     3.218772 
1 1 1 -5  16 19 o 48.984  1.6001 577.794   37.341  550.117   51.591  608.248   54.117  47.753  2.2656 50.214  2.2601 -2.461147      3.200138 
1 1 1 -5  16 20 o 70.804  1.6217 1214.55   54.724  1167.16   76.123  1265.23   78.726  69.372  2.3012 72.236  2.2855 -2.863991      3.243317 
1 1 1 -5  16 21 o 53.301  1.6433 693.557   41.709  644.752   57.821  746.502   60.223  51.327  2.3624 55.275  2.2848 -3.947769      3.286549 
1 1 1 -5  16 22 o 12.529  2.6963 42.023    18.383  56.086    25.125  25.823    26.966  14.403  3.6529 10.656  3.9671 3.746599       5.392683 
1 1 1 -5  16 23 f 26.077  2.4690 180.598   29.366  194.454   49.734  173.182   36.386  26.405  3.9498 25.749  2.9634 0.6561928      4.937911 
1 1 1 -5  16 24 o 24.650  2.6578 175.593   26.540  183.976   50.911  172.465   31.101  23.743  4.6630 25.557  2.5520 -1.813202      5.315698 
1 1 1 -5  17 1  o 142.687 1.9329 4862.71   131.499 4965.18   187.250 4763.00   184.711 144.171 2.7237 141.203 2.7433 2.967621       3.865761 
1 1 1 -5  17 2  o 189.446 3.2754 8556.11   294.971 7721.73   401.667 9532.81   434.577 179.462 4.6937 199.429 4.5698 -19.96710      6.550835 
1 1 1 -5  17 3  o 127.729 2.5959 3889.89   157.690 4313.22   229.850 3513.47   216.742 134.282 3.5896 121.177 3.7510 13.10497       5.191819 
1 1 1 -5  17 4  o 131.846 2.6279 4159.01   165.205 4227.88   234.695 4091.37   232.589 132.929 3.7025 130.762 3.7301 2.167114       5.255737 
1 1 1 -5  17 5  o 164.824 2.9710 6507.12   233.503 6437.82   328.620 6577.80   331.850 163.937 4.2037 165.710 4.1996 -1.773422      5.942077 
1 1 1 -5  17 6  o 49.916  2.1019 596.467   49.922  640.270   70.491  552.392   70.710  51.762  2.8559 48.070  3.0848 3.692341       4.203798 
1 1 1 -5  17 7  o 32.990  1.5857 259.843   24.944  256.659   35.019  263.121   35.539  32.785  2.2400 33.195  2.2451 -0.4100037     3.171464 
1 1 1 -5  17 8  o 149.478 1.9816 5340.77   141.244 5316.00   199.122 5365.86   200.383 149.129 2.8001 149.826 2.8047 -0.6971588     3.963219 
1 1 1 -5  17 9  o 114.996 2.1482 3168.85   111.225 3147.55   191.681 3179.66   136.568 114.639 3.5064 115.352 2.4828 -0.7124634     4.296429 
1 1 1 -5  17 10 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -5  17 11 o 114.861 1.7551 3155.14   96.128  3118.29   135.290 3192.72   136.609 114.184 2.4847 115.539 2.4795 -1.355438      3.510268 
1 1 1 -5  17 12 o 123.735 1.8180 3665.01   107.265 3645.16   151.091 3685.18   152.307 123.398 2.5677 124.073 2.5743 -0.6742630     3.635966 
1 1 1 -5  17 13 o 60.576  1.8514 859.023   50.664  818.756   61.721  942.203   88.709  58.494  2.2128 62.658  2.9690 -4.163940      3.702886 
1 1 1 -5  17 14 o 42.993  1.5711 442.730   32.206  446.395   45.332  438.995   45.764  43.175  2.2019 42.812  2.2417 0.3627472      3.142202 
1 1 1 -5  17 15 o 42.154  1.8954 415.263   36.701  469.987   62.254  386.112   45.436  44.188  2.9544 40.119  2.3750 4.069630       3.790714 
1 1 1 -5  17 16 o 45.044  1.5930 486.587   34.189  460.052   47.734  514.539   48.992  43.780  2.2865 46.309  2.2186 -2.529045      3.185970 
1 1 1 -5  17 17 o 35.040  1.6725 294.903   27.922  279.158   38.745  311.914   40.273  34.066  2.3852 36.014  2.3451 -1.948513      3.344938 
1 1 1 -5  17 18 o 40.055  1.6435 386.427   31.377  372.054   43.672  401.762   45.110  39.285  2.3313 40.826  2.3171 -1.541004      3.286947 
1 1 1 -5  17 19 f 87.550  1.6711 1855.31   69.744  1806.91   97.328  1906.40   99.992  86.377  2.3630 88.723  2.3635 -2.345833      3.342108 
1 1 1 -5  17 20 o 29.959  2.1201 218.499   29.587  236.729   47.947  207.289   37.599  30.858  3.2584 29.059  2.7134 1.799610       4.240263 
1 1 1 -5  17 21 o 39.980  2.1318 397.734   38.233  412.897   66.755  390.333   46.641  40.202  3.4822 39.758  2.4601 0.4440269      4.263520 
1 1 1 -5  17 22 o 24.618  2.6882 165.711   28.695  158.451   49.002  169.499   35.400  23.502  4.5368 25.733  2.8849 -2.231136      5.376335 
1 1 1 -5  17 23 f 27.459  2.3294 198.666   27.184  222.217   52.412  189.999   31.795  27.761  3.9593 27.157  2.4553 0.6036816      4.658812 
1 1 1 -5  18 1  o 172.834 2.1661 7138.20   178.463 6901.34   249.116 7387.92   255.786 169.889 3.0751 175.779 3.0516 -5.890961      4.332236 
1 1 1 -5  18 2  o 139.965 2.7334 4675.67   181.895 4196.54   250.014 5214.48   265.127 132.357 3.9613 147.572 3.7676 -15.21506      5.466869 
1 1 1 -5  18 3  o 89.550  2.2827 1914.49   97.276  2095.30   140.606 1748.49   134.721 93.605  3.1501 85.496  3.3045 8.109695       4.565405 
1 1 1 -5  18 4  o 162.247 2.5456 6286.42   185.322 6257.67   226.325 6344.93   322.841 161.793 2.9335 162.700 4.1612 -0.9078522     5.091293 
1 1 1 -5  18 5  o 55.792  3.0118 744.285   80.126  0.0000    0.0000  744.285   80.126  ?       ?      55.792  3.0118 ?              ?        
1 1 1 -5  18 6  o 111.581 2.4417 2980.77   129.901 3021.30   183.148 2939.74   184.272 112.349 3.4186 110.813 3.4873 1.535782       4.883453 
1 1 1 -5  18 7  o 58.774  1.4949 824.964   41.894  815.801   59.225  834.141   59.269  58.447  2.1250 59.101  2.1031 -0.6543083     2.989750 
1 1 1 -5  18 8  o 124.584 1.8066 3710.43   107.326 3721.49   151.725 3699.34   151.837 124.771 2.5501 124.397 2.5597 0.3731232      3.613191 
1 1 1 -5  18 9  o 30.102  2.2715 217.047   32.603  214.575   45.765  219.595   46.458  29.929  3.2068 30.276  3.2180 -0.3476238     4.542971 
1 1 1 -5  18 10 o 127.251 2.5901 3874.69   157.170 3874.69   157.170 0.0000    0.0000  127.251 2.5901 ?       ?      ?              ?        
1 1 1 -5  18 11 o 63.354  1.5265 959.870   46.110  940.175   65.185  979.595   65.234  62.701  2.1802 64.006  2.1373 -1.304729      3.053077 
1 1 1 -5  18 12 o 42.726  1.5366 436.675   31.302  427.245   43.874  446.450   44.671  42.256  2.1774 43.196  2.1687 -0.9398880     3.073181 
1 1 1 -5  18 13 o 21.874  1.9669 114.964   20.461  104.418   28.722  125.831   29.155  20.849  2.8890 22.899  2.6700 -2.050608      3.933874 
1 1 1 -5  18 14 o 41.869  2.2738 420.286   45.397  0.0000    0.0000  420.286   45.397  ?       ?      41.869  2.2738 ?              ?        
1 1 1 -5  18 15 o 156.990 2.9583 6004.51   221.446 5964.67   311.268 6045.35   315.111 156.473 4.1717 157.508 4.1954 -1.035522      5.916502 
1 1 1 -5  18 16 o 29.410  1.7840 208.821   24.925  189.850   35.468  227.332   35.034  28.072  2.6496 30.748  2.3894 -2.676140      3.567910 
1 1 1 -5  18 17 o 37.351  1.6550 335.621   29.431  328.462   40.331  343.775   43.045  36.934  2.2900 37.769  2.3900 -0.8345757     3.310024 
1 1 1 -5  18 18 o 78.824  2.0454 1538.51   72.343  1432.74   123.060 1594.36   89.428  76.421  3.3769 81.227  2.3088 -4.805763      4.090761 
1 1 1 -5  18 19 o 59.410  1.9997 872.293   53.654  842.143   90.948  888.387   66.448  58.342  3.2691 60.478  2.3041 -2.135597      3.999490 
1 1 1 -5  18 20 o 24.931  3.0190 162.675   33.769  159.698   42.498  167.774   55.622  25.094  3.5515 24.768  4.8831 0.3264637      6.038029 
1 1 1 -5  18 21 o 54.776  2.0906 777.906   51.007  709.381   86.896  813.929   63.004  52.242  3.4882 57.310  2.3055 -5.067955      4.181202 
1 1 1 -5  18 22 o 33.571  2.1578 294.805   30.748  298.941   58.192  293.203   36.216  32.998  3.6983 34.145  2.2243 -1.146969      4.315676 
1 1 1 -5  18 23 o 21.585  2.8718 148.570   25.511  123.976   46.978  158.855   30.381  18.687  5.1203 24.483  2.6023 -5.795799      5.743670 
1 1 1 -5  19 1  o 161.474 2.0789 6236.20   160.054 6361.17   227.726 6114.20   224.999 163.074 2.9285 159.873 2.9514 3.201172       4.157728 
1 1 1 -5  19 2  o 63.847  2.1675 973.643   65.920  1038.08   95.313  914.560   91.267  65.871  3.0344 61.824  3.0958 4.047382       4.334966 
1 1 1 -5  19 3  o 77.710  2.1946 1442.41   81.323  1442.41   81.323  0.0000    0.0000  77.710  2.1946 ?       ?      ?              ?        
1 1 1 -5  19 4  o 150.247 1.9880 5394.75   142.370 5188.22   198.631 5612.96   204.166 147.289 2.8281 153.205 2.7947 -5.915863      3.975952 
1 1 1 -5  19 5  o 129.530 2.5975 4011.08   160.436 4011.08   160.436 0.0000    0.0000  129.530 2.5975 ?       ?      ?              ?        
1 1 1 -5  19 6  o 28.260  2.3176 191.877   31.125  206.814   43.594  176.344   44.455  29.392  3.1104 27.128  3.4365 2.263620       4.635129 
1 1 1 -5  19 7  o 46.595  1.8154 510.606   38.161  545.554   66.640  493.553   46.549  47.740  2.9273 45.449  2.1479 2.290588       3.630782 
1 1 1 -5  19 8  o 59.287  1.4921 840.073   42.174  818.680   59.589  861.544   59.697  58.529  2.1351 60.045  2.0849 -1.515976      2.984210 
1 1 1 -5  19 9  o 70.495  2.1530 1191.21   72.280  1273.45   103.155 1111.90   101.308 72.895  2.9676 68.096  3.1199 4.798889       4.305904 
1 1 1 -5  19 10 o 68.851  1.5319 1134.09   50.278  1168.06   71.110  1100.13   71.097  69.886  2.1338 67.817  2.1985 2.068878       3.063768 
1 1 1 -5  19 11 o 46.323  2.1558 513.483   47.619  0.0000    0.0000  513.483   47.619  ?       ?      46.323  2.1558 ?              ?        
1 1 1 -5  19 12 o 105.769 1.7103 2681.63   86.260  2660.56   121.616 2702.95   122.367 105.351 2.4209 106.188 2.4166 -0.8369522     3.420618 
1 1 1 -5  19 13 o 154.301 2.5351 5805.36   176.016 5599.05   300.987 5912.59   216.988 151.837 4.1571 156.766 2.9027 -4.928909      5.070204 
1 1 1 -5  19 14 o 87.356  2.0140 1833.50   78.917  1850.49   137.471 1825.15   96.380  87.510  3.2944 87.202  2.3178 0.3079453      4.028039 
1 1 1 -5  19 15 o 28.036  2.7737 191.866   34.674  127.337   46.296  274.308   52.329  22.413  4.4883 33.660  3.2603 -11.24684      5.547433 
1 1 1 -5  19 16 o 74.819  1.6002 1346.16   57.072  1307.97   79.620  1386.53   81.850  73.727  2.2647 75.910  2.2612 -2.183052      3.200311 
1 1 1 -5  19 17 o 117.288 1.8180 3331.05   101.676 3339.16   143.293 3322.83   144.296 117.440 2.5587 117.135 2.5834 0.3047333      3.636060 
1 1 1 -5  19 18 o 59.784  1.5833 865.041   45.116  837.135   62.700  895.004   64.969  58.786  2.2367 60.782  2.2416 -1.995827      3.166624 
1 1 1 -5  19 19 o 46.464  2.3056 537.876   50.968  590.578   73.915  490.104   70.373  48.677  3.1844 44.251  3.3351 4.426525       4.611193 
1 1 1 -5  19 20 f 40.901  3.8148 436.203   74.402  0.0000    0.0000  436.203   74.402  ?       ?      40.901  3.8148 ?              ?        
1 1 1 -5  19 21 f 26.957  2.2033 180.460   25.635  210.770   49.054  169.072   30.068  28.000  3.6739 25.914  2.4332 2.085781       4.406635 
1 1 1 -5  19 22 o 19.321  2.6993 106.961   22.310  111.132   40.918  105.196   26.615  18.697  4.6168 19.945  2.7983 -1.247770      5.398671 
1 1 1 -5  20 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -5  20 2  o 37.696  2.2496 337.864   39.886  423.284   59.140  266.590   54.021  42.046  2.9497 33.346  3.3974 8.700825       4.499188 
1 1 1 -5  20 3  o 57.274  2.1133 783.805   57.717  783.805   57.717  0.0000    0.0000  57.274  2.1133 ?       ?      ?              ?        
1 1 1 -5  20 4  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -5  20 5  o 104.795 2.3765 2626.01   118.755 2626.01   118.755 0.0000    0.0000  104.795 2.3765 ?       ?      ?              ?        
1 1 1 -5  20 6  o 45.526  1.4843 495.415   32.153  453.703   45.023  538.833   45.934  43.566  2.1672 47.485  2.0286 -3.919189      2.968510 
1 1 1 -5  20 7  o 84.198  2.2426 1699.86   89.863  1847.60   128.698 1559.31   125.531 87.782  3.0746 80.614  3.2656 7.168022       4.485200 
1 1 1 -5  20 8  o 79.451  1.8952 1481.12   67.784  1605.67   119.256 1421.69   82.385  81.811  3.0569 77.091  2.2411 4.719902       3.790431 
1 1 1 -5  20 9  o 60.065  2.9964 865.933   85.822  0.0000    0.0000  865.933   85.822  ?       ?      60.065  2.9964 ?              ?        
1 1 1 -5  20 10 o 58.922  1.5059 831.065   42.304  845.360   59.706  816.653   59.949  59.433  2.1067 58.411  2.1523 1.022625       3.011784 
1 1 1 -5  20 11 o 43.638  1.5298 456.144   31.829  463.357   44.912  448.867   45.115  43.986  2.1412 43.289  2.1855 0.6972542      3.059643 
1 1 1 -5  20 12 o 126.499 1.8467 3841.49   111.352 3696.55   155.387 3994.50   159.652 124.042 2.6270 128.956 2.5963 -4.913612      3.693488 
1 1 1 -5  20 13 o 58.409  1.5489 817.575   43.114  779.683   60.051  857.885   61.938  57.011  2.2089 59.808  2.1718 -2.796867      3.097737 
1 1 1 -5  20 14 o 66.552  3.1882 1071.65   101.180 1071.65   101.180 0.0000    0.0000  66.552  3.1882 ?       ?      ?              ?        
1 1 1 -5  20 15 o 91.135  2.3615 2018.41   102.584 1989.93   142.669 2048.89   147.609 90.487  3.3064 91.783  3.3726 -1.295654      4.723044 
1 1 1 -5  20 16 o 92.449  1.6756 2063.15   73.856  2031.63   103.423 2095.95   105.505 91.731  2.3644 93.167  2.3748 -1.435684      3.351130 
1 1 1 -5  20 17 o 44.433  1.6073 477.749   34.007  443.633   47.475  513.700   48.736  42.789  2.3268 46.078  2.2181 -3.288864      3.214623 
1 1 1 -5  20 18 o 48.733  1.6153 577.651   37.512  555.335   51.981  601.903   54.188  47.753  2.2828 49.713  2.2859 -1.960472      3.230515 
1 1 1 -5  20 19 o 60.931  2.3057 940.303   66.927  904.690   95.264  975.011   94.047  59.697  3.3465 62.165  3.1726 -2.468342      4.611376 
1 1 1 -5  20 20 o 9.5271  2.9237 2.4818    25.360  17.227    33.114  -18.4346  39.439  10.276  4.2186 8.7787  4.0491 1.496893       5.847405 
1 1 1 -5  20 21 o 17.515  3.1997 98.389    27.898  69.474    42.990  119.426   36.669  14.653  5.0615 20.377  3.9160 -5.724618      6.399483 
1 1 1 -5  20 22 o 11.614  2.9577 36.431    18.932  63.203    37.073  26.986    22.019  13.431  4.6968 9.7973  3.5961 3.633856       5.915449 
1 1 1 -5  21 1  f 117.742 2.5043 3327.27   140.452 3553.49   202.437 3117.31   195.028 121.609 3.4910 113.875 3.5916 7.733566       5.008612 
1 1 1 -5  21 2  o 96.807  2.3385 2248.92   107.824 2104.04   150.841 2400.29   154.188 93.605  3.3794 100.008 3.2332 -6.403015      4.676941 
1 1 1 -5  21 3  o 84.294  2.2431 1699.47   90.165  1699.47   90.165  0.0000    0.0000  84.294  2.2431 ?       ?      ?              ?        
1 1 1 -5  21 4  o 125.826 1.8158 3789.24   108.917 3910.89   155.641 3672.48   152.473 127.807 2.5538 123.845 2.5819 3.962608       3.631514 
1 1 1 -5  21 5  o 97.811  2.3201 2289.22   108.212 2289.22   108.212 0.0000    0.0000  97.811  2.3201 ?       ?      ?              ?        
1 1 1 -5  21 6  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -5  21 7  o 109.968 2.1364 2941.00   105.311 3018.28   129.558 2790.49   180.800 112.262 2.4202 107.674 3.5213 4.587723       4.272837 
1 1 1 -5  21 8  o 47.663  1.5042 543.958   34.168  562.693   48.195  525.027   48.448  48.492  2.0843 46.834  2.1694 1.658184       3.008380 
1 1 1 -5  21 9  o 81.811  2.2310 1609.04   86.596  1836.65   125.033 1399.22   120.050 87.402  3.0000 76.220  3.3030 11.18204       4.462058 
1 1 1 -5  21 10 o 50.855  1.4976 619.523   36.317  623.975   51.301  615.050   51.418  51.040  2.1078 50.671  2.1280 0.3685760      2.995231 
1 1 1 -5  21 11 o 79.079  2.2379 1499.66   84.388  0.0000    0.0000  1499.66   84.388  ?       ?      79.079  2.2379 ?              ?        
1 1 1 -5  21 12 o 77.578  1.5794 1443.80   58.409  1393.83   81.917  1495.48   83.308  76.209  2.2542 78.948  2.2129 -2.739319      3.158827 
1 1 1 -5  21 13 o 101.424 1.7063 2472.38   82.489  2377.45   115.197 2572.28   118.174 99.421  2.4299 103.427 2.3961 -4.005974      3.412560 
1 1 1 -5  21 14 o 84.214  2.3273 1723.67   93.454  1709.73   132.260 1737.57   132.069 83.867  3.3072 84.562  3.2752 -0.6954422     4.654514 
1 1 1 -5  21 15 o 18.935  2.8282 82.314    23.154  67.057    27.437  120.070   43.160  16.227  3.6358 21.643  4.3332 -5.415625      5.656487 
1 1 1 -5  21 16 f 54.302  1.5778 713.662   40.824  742.813   57.625  684.288   57.844  55.433  2.1800 53.170  2.2814 2.263199       3.155514 
1 1 1 -5  21 17 o 25.241  1.8542 156.266   22.266  161.427   30.806  150.620   32.218  25.705  2.5132 24.777  2.7269 0.9281368      3.708435 
1 1 1 -5  21 18 o 63.243  2.3103 1007.82   69.647  1025.91   100.168 990.895   96.904  63.764  3.2944 62.723  3.2399 1.040947       4.620605 
1 1 1 -5  21 19 o 21.040  2.8708 122.263   27.298  111.111   43.682  129.409   34.968  19.671  4.7176 22.408  3.2725 -2.736679      5.741515 
1 1 1 -5  21 20 o 35.596  2.0010 314.031   30.762  363.806   58.722  295.205   36.114  36.899  3.3374 34.293  2.2085 2.606239       4.001918 
1 1 1 -5  21 21 o 9.1237  2.6349 17.794    17.471  11.969    31.895  20.292    20.883  9.1806  3.9703 9.0669  3.4653 0.1136475      5.269835 
1 1 1 -5  22 1  o 86.192  2.2602 1784.80   92.695  1950.82   133.178 1628.80   129.100 90.099  3.0998 82.286  3.2901 7.812210       4.520366 
1 1 1 -5  22 2  o 24.197  2.3560 140.229   27.185  140.229   27.185  0.0000    0.0000  24.197  2.3560 ?       ?      ?              ?        
1 1 1 -5  22 3  o 37.930  2.1219 344.272   38.378  344.272   38.378  0.0000    0.0000  37.930  2.1219 ?       ?      ?              ?        
1 1 1 -5  22 4  o 99.448  3.2882 2379.08   155.933 2379.08   155.933 0.0000    0.0000  99.448  3.2882 ?       ?      ?              ?        
1 1 1 -5  22 5  o 74.920  3.0482 1348.96   108.899 1348.96   108.899 0.0000    0.0000  74.920  3.0482 ?       ?      ?              ?        
1 1 1 -5  22 6  o 75.209  3.0338 1359.85   108.802 1359.85   108.802 0.0000    0.0000  75.209  3.0338 ?       ?      ?              ?        
1 1 1 -5  22 7  o 26.911  3.0579 174.220   39.239  174.220   39.239  0.0000    0.0000  26.911  3.0579 ?       ?      ?              ?        
1 1 1 -5  22 8  o 68.843  2.2131 1137.03   72.175  1330.53   105.500 966.796   98.955  74.361  2.9753 63.325  3.2770 11.03548       4.426199 
1 1 1 -5  22 9  o 22.176  2.3941 118.020   25.232  109.351   34.043  128.587   37.586  21.281  3.3548 23.071  3.4164 -1.790609      4.788142 
1 1 1 -5  22 10 o 59.272  2.1583 842.456   61.003  842.456   61.003  0.0000    0.0000  59.272  2.1583 ?       ?      ?              ?        
1 1 1 -5  22 11 o 34.581  1.5953 287.036   26.300  283.950   36.719  290.287   37.688  34.392  2.2390 34.770  2.2731 -0.3780212     3.190578 
1 1 1 -5  22 12 o 61.575  1.5394 910.718   45.197  914.188   63.622  907.182   64.218  61.696  2.1626 61.453  2.1914 0.2428780      3.078813 
1 1 1 -5  22 13 o 103.546 1.7181 2583.88   84.827  2538.23   119.108 2630.85   120.836 102.616 2.4341 104.475 2.4255 -1.859489      3.436297 
1 1 1 -5  22 14 o 42.672  2.2696 443.699   46.144  465.889   66.813  423.461   63.807  43.691  3.2069 41.653  3.2125 2.038628       4.539195 
1 1 1 -5  22 15 o 36.663  1.6603 325.694   29.024  328.211   40.887  323.137   41.207  36.811  2.3293 36.516  2.3665 0.2948532      3.320561 
1 1 1 -5  22 16 o 31.536  1.7101 243.756   25.553  269.828   35.723  216.437   36.567  33.319  2.2484 29.752  2.5774 3.566828       3.420260 
1 1 1 -5  22 17 f 20.089  2.9442 116.037   25.449  82.754    46.092  130.633   30.524  17.228  5.1859 22.951  2.7891 -5.722631      5.888357 
1 1 1 -5  22 18 o 22.167  2.8373 133.148   25.845  129.579   49.282  134.502   30.353  21.197  4.9631 23.136  2.7513 -1.939789      5.674685 
1 1 1 -5  22 19 o 11.335  3.0171 30.084    20.704  42.149    37.836  24.927    24.736  12.487  4.6891 10.183  3.7978 2.304323       6.034127 
1 1 1 -5  22 20 o 43.033  2.2551 523.620   42.487  437.607   71.492  570.585   52.828  38.955  3.8487 47.112  2.3516 -8.157299      4.510270 
1 1 1 -5  23 1  o 87.761  2.2700 1855.40   94.940  1947.43   135.482 1766.61   133.079 89.913  3.1599 85.609  3.2599 4.303871       4.540068 
1 1 1 -5  23 2  o 21.942  1.8064 115.267   18.844  112.042   25.529  119.127   27.931  21.610  2.4774 22.274  2.6297 -0.6639690     3.612843 
1 1 1 -5  23 3  o 22.142  1.7875 117.646   18.867  113.738   26.528  121.646   26.840  21.769  2.5556 22.516  2.4998 -0.7472706     3.574904 
1 1 1 -5  23 4  o 89.830  1.6116 1934.60   69.014  1990.52   97.700  1878.91   97.502  91.132  2.2482 88.528  2.3097 2.604462       3.223212 
1 1 1 -5  23 5  o 34.346  1.5032 282.528   24.616  288.256   35.158  277.020   34.476  34.687  2.1256 34.004  2.1262 0.6827888      3.006452 
1 1 1 -5  23 6  o 11.698  2.2197 34.251    12.697  29.884    18.467  38.165    17.486  11.050  3.2727 12.347  2.9996 -1.296738      4.439386 
1 1 1 -5  23 7  o 32.617  2.1657 255.053   33.684  255.053   33.684  0.0000    0.0000  32.617  2.1657 ?       ?      ?              ?        
1 1 1 -5  23 8  o 95.049  2.0422 2197.11   86.901  2238.58   106.589 2114.89   150.076 96.575  2.3146 93.523  3.3652 3.051414       4.084321 
1 1 1 -5  23 9  o 91.744  3.2166 2034.79   140.720 2034.79   140.720 0.0000    0.0000  91.744  3.2166 ?       ?      ?              ?        
1 1 1 -5  23 10 o 27.428  1.7006 181.257   22.199  190.165   31.009  171.891   31.794  28.130  2.3117 26.727  2.4947 1.403025       3.401120 
1 1 1 -5  23 11 o 77.445  1.5764 1442.12   58.206  1474.65   82.455  1409.81   82.178  78.322  2.2078 76.568  2.2507 1.753677       3.152774 
1 1 1 -5  23 12 o 76.718  1.5848 1417.31   57.976  1415.60   81.782  1419.04   82.199  76.673  2.2368 76.763  2.2456 -0.9023285E-01 3.169586 
1 1 1 -5  23 13 o 20.041  1.9722 97.585    18.842  100.194   26.657  94.980    26.637  20.313  2.7520 19.768  2.8258 0.5452824      3.944433 
1 1 1 -5  23 14 o 35.918  1.6227 312.813   27.747  333.556   39.286  292.164   39.196  37.126  2.2191 34.711  2.3681 2.415333       3.245334 
1 1 1 -5  23 15 o 42.999  1.6030 449.997   32.805  484.418   46.598  416.175   46.191  44.659  2.1881 41.338  2.3432 3.320755       3.206035 
1 1 1 -5  23 16 o 26.623  2.3437 183.247   27.350  165.049   47.831  192.088   33.338  25.308  3.9635 27.937  2.5025 -2.629925      4.687403 
1 1 1 -5  23 17 o 26.602  2.6589 202.374   27.588  151.875   51.306  222.915   32.722  23.166  4.8021 30.038  2.2844 -6.871994      5.317794 
1 1 1 -5  23 18 o 21.875  2.7587 136.351   23.678  122.309   47.165  141.082   27.377  20.082  4.9556 23.668  2.4257 -3.586031      5.517409 
1 1 1 -5  23 19 o 12.038  2.9233 41.551    19.121  44.588    35.824  40.341    22.612  12.247  4.5699 11.828  3.6469 0.4198885      5.846646 
1 1 1 -5  24 1  o 79.397  3.1368 1521.51   118.762 0.0000    0.0000  1521.51   118.762 ?       ?      79.397  3.1368 ?              ?        
1 1 1 -5  24 2  o 80.191  1.8940 1502.22   68.309  1419.19   82.715  1680.30   121.136 76.910  2.2554 83.473  3.0433 -6.562881      3.787937 
1 1 1 -5  24 3  o 76.533  1.9090 1399.43   65.660  1380.42   80.161  1438.17   114.462 75.860  2.2160 77.205  3.1091 -1.344978      3.817977 
1 1 1 -5  24 4  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -5  24 5  o 31.007  2.1581 230.593   31.909  230.593   31.909  0.0000    0.0000  31.007  2.1581 ?       ?      ?              ?        
1 1 1 -5  24 6  o 39.465  1.4725 374.535   27.588  415.539   39.047  333.668   38.983  41.640  1.9665 37.290  2.1923 4.350071       2.945041 
1 1 1 -5  24 7  o 41.886  1.4675 420.864   29.304  433.619   41.576  408.271   41.310  42.520  2.0505 41.253  2.1000 1.267464       2.935099 
1 1 1 -5  24 8  o 67.270  1.5295 1087.46   48.939  1186.16   69.677  991.357   68.754  70.303  2.0784 64.237  2.2446 6.066544       3.059063 
1 1 1 -5  24 9  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -5  24 10 o 97.380  1.6673 2285.04   77.409  2330.71   109.432 2239.31   109.513 98.364  2.3331 96.395  2.3825 1.968987       3.334578 
1 1 1 -5  24 11 o 39.815  1.5593 382.427   29.574  396.230   41.434  368.093   42.225  40.560  2.1423 39.070  2.2664 1.490124       3.118681 
1 1 1 -5  24 12 o 18.896  1.9728 86.476    17.689  75.288    24.205  99.301    25.915  17.576  2.8879 20.215  2.6885 -2.638496      3.945640 
1 1 1 -5  24 13 o 27.884  1.6916 188.811   22.490  186.861   31.518  190.833   32.102  27.739  2.3828 28.028  2.4019 -0.2891483     3.383294 
1 1 1 -5  24 14 o 30.539  2.1334 221.546   28.719  255.175   53.117  207.654   34.138  31.925  3.4891 29.152  2.4558 2.772856       4.266722 
1 1 1 -5  24 15 o 41.518  2.0464 437.753   37.464  404.785   65.484  453.793   45.677  39.971  3.4356 43.065  2.2243 -3.094120      4.092812 
1 1 1 -5  24 16 o 17.202  2.6742 95.274    21.493  35.386    39.540  120.392   25.607  12.386  4.7600 22.017  2.4390 -9.631774      5.348448 
1 1 1 -5  24 17 o 22.882  2.6668 147.773   23.955  131.469   46.868  153.539   27.871  21.032  4.7815 24.732  2.3632 -3.700521      5.333608 
1 1 1 -5  24 18 f 38.255  1.9858 372.262   31.895  410.701   62.755  358.874   37.035  38.726  3.3983 37.783  2.0556 0.9430733      3.971620 
1 1 1 -5  24 19 o 12.065  2.7836 29.089    17.497  89.079    36.245  10.861    19.980  16.262  4.5143 7.8674  3.2581 8.394372       5.567196 
1 1 1 -5  25 1  o 34.411  1.6251 283.617   26.501  276.078   35.356  293.283   40.034  33.904  2.1869 34.918  2.4044 -1.013905      3.250179 
1 1 1 -5  25 2  f 23.343  1.7866 130.771   19.746  127.919   26.276  134.471   29.929  23.063  2.3892 23.623  2.6569 -0.5593052     3.573199 
1 1 1 -5  25 3  o 17.326  2.1493 74.333    17.106  77.550    22.694  70.099    26.032  17.939  2.6528 16.713  3.3824 1.226227       4.298661 
1 1 1 -5  25 4  o 35.506  1.9049 292.664   30.434  271.877   36.769  337.895   54.237  33.632  2.2927 37.380  3.0428 -3.747444      3.809857 
1 1 1 -5  25 5  o 25.568  2.4802 188.862   24.125  226.484   29.112  106.390   43.102  30.724  1.9870 20.412  4.5449 10.31185       4.960327 
1 1 1 -5  25 6  f 69.189  1.9844 1233.27   60.028  1398.43   74.872  936.071   100.438 76.315  2.0574 62.063  3.3938 14.25229       3.968751 
1 1 1 -5  25 7  o 62.288  2.1044 932.399   62.506  932.399   62.506  0.0000    0.0000  62.288  2.1044 ?       ?      ?              ?        
1 1 1 -5  25 8  o 78.902  1.5588 1498.68   58.620  1557.73   83.184  1440.42   82.622  80.458  2.1681 77.345  2.2402 3.112984       3.117558 
1 1 1 -5  25 9  o 30.267  2.2001 220.760   31.754  220.760   31.754  0.0000    0.0000  30.267  2.2001 ?       ?      ?              ?        
1 1 1 -5  25 10 o 21.782  1.7859 114.372   18.501  105.651   25.140  124.677   27.327  20.881  2.5248 22.683  2.5264 -1.802137      3.571711 
1 1 1 -5  25 11 o 41.356  1.5323 413.753   30.202  424.288   42.433  402.937   42.996  41.901  2.1237 40.811  2.2094 1.090382       3.064554 
1 1 1 -5  25 12 o 63.343  1.9097 971.969   54.091  1011.03   95.333  953.424   65.689  63.997  3.1239 62.690  2.1974 1.306496       3.819379 
1 1 1 -5  25 13 o 20.570  2.3652 94.437    21.082  143.273   40.568  76.371    24.675  23.844  3.5680 17.296  3.1059 6.547405       4.730464 
1 1 1 -5  25 14 o 29.389  2.1071 211.069   26.276  228.079   50.977  204.915   30.663  29.864  3.5797 28.914  2.2239 0.9501171      4.214223 
1 1 1 -5  25 15 o 26.592  2.6254 183.796   33.122  205.100   49.977  167.110   44.230  27.927  3.7529 25.258  3.6723 2.668530       5.250702 
1 1 1 -5  25 16 o 21.774  2.5551 135.202   22.527  111.970   41.488  144.914   26.825  19.522  4.5423 24.026  2.3414 -4.503986      5.110259 
1 1 1 -5  25 17 o 16.500  2.8166 85.359    20.528  65.847    41.676  91.609    23.588  14.220  4.9795 18.781  2.6338 -4.561087      5.633151 
1 1 1 -5  25 18 o 13.459  2.9593 51.744    18.584  77.141    38.481  44.020    21.223  14.784  4.7842 12.134  3.4844 2.649688       5.918569 
1 1 1 -5  26 1  o 33.084  2.0794 290.711   29.063  334.736   35.671  203.769   50.128  37.318  2.0045 28.850  3.6438 8.468292       4.158773 
1 1 1 -5  26 2  o 55.611  2.0907 743.755   55.443  743.755   55.443  0.0000    0.0000  55.611  2.0907 ?       ?      ?              ?        
1 1 1 -5  26 3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -5  26 4  o 43.965  2.1032 464.982   44.092  464.982   44.092  0.0000    0.0000  43.965  2.1032 ?       ?      ?              ?        
1 1 1 -5  26 5  o 17.804  2.6628 81.481    20.410  73.470    37.834  84.769    24.239  16.897  4.5806 18.711  2.7167 -1.813528      5.325684 
1 1 1 -5  26 6  o 16.579  2.5434 66.481    20.107  66.481    20.107  0.0000    0.0000  16.579  2.5434 ?       ?      ?              ?        
1 1 1 -5  26 7  o 22.661  2.1305 122.254   20.787  131.964   39.533  118.543   24.439  23.168  3.5784 22.154  2.3133 1.014248       4.261024 
1 1 1 -5  26 8  o 16.582  4.5790 71.470    37.400  71.470    37.400  0.0000    0.0000  16.582  4.5790 ?       ?      ?              ?        
1 1 1 -5  26 9  o 21.695  2.9375 119.539   29.608  194.881   44.449  59.441    39.698  28.123  3.3145 15.267  4.8507 12.85637       5.874962 
1 1 1 -5  26 10 o 19.443  2.8849 98.858    25.812  94.005    38.163  102.950   35.043  18.903  4.3272 19.983  3.8167 -1.080137      5.769871 
1 1 1 -5  26 11 o 39.419  1.8256 357.408   30.988  436.681   60.453  329.154   36.090  42.006  3.0180 36.833  2.0548 5.173370       3.651127 
1 1 1 -5  26 12 o 19.562  2.6967 97.026    21.652  104.975   43.064  94.337    25.048  19.586  4.6756 19.538  2.6885 0.4792595E-01  5.393446 
1 1 1 -5  26 13 o 33.202  2.1053 276.386   29.353  279.260   56.838  275.341   34.278  32.901  3.6229 33.504  2.1455 -0.6036224     4.210555 
1 1 1 -5  26 14 o 11.932  3.6625 38.215    22.836  0.0000    0.0000  38.215    22.836  ?       ?      11.932  3.6625 ?              ?        
1 1 1 -5  26 15 o 22.087  2.4227 119.580   23.851  182.191   41.525  88.756    29.136  26.205  3.3230 17.968  3.5264 8.237310       4.845431 
1 1 1 -5  26 16 o 16.315  2.7064 78.157    19.526  74.144    36.835  79.725    23.028  15.213  4.6486 17.417  2.7727 -2.203770      5.412730 
1 1 1 -5  26 17 o 21.175  2.7045 132.474   22.566  138.040   45.613  130.670   25.967  20.073  4.8251 22.277  2.4444 -2.204405      5.408944 
1 1 1 -5  27 1  o 34.662  1.6834 279.603   24.008  269.024   27.454  313.989   49.495  33.452  1.7211 35.871  2.8936 -2.418964      3.366744 
1 1 1 -5  27 2  f 35.680  2.2233 311.750   37.596  358.166   54.126  268.478   52.260  38.299  2.9637 33.061  3.3149 5.237789       4.446589 
1 1 1 -5  27 3  o 42.109  2.2030 435.196   44.101  413.240   63.778  455.313   61.049  41.037  3.2593 43.181  2.9649 -2.144253      4.406046 
1 1 1 -5  27 4  o 31.129  2.3876 235.248   35.189  267.223   53.783  211.314   46.531  32.940  3.4241 29.318  3.3284 3.622065       4.775164 
1 1 1 -5  27 5  o 26.822  2.5975 179.281   31.333  243.858   46.567  125.853   42.356  31.541  3.0961 22.103  4.1716 9.437939       5.194993 
1 1 1 -5  27 6  o 41.119  2.2012 415.382   43.152  408.809   61.275  421.850   60.782  40.781  3.1509 41.457  3.0747 -0.6751328     4.402493 
1 1 1 -5  27 7  o 42.286  2.1916 440.681   44.071  480.152   62.618  401.941   62.037  44.219  2.9697 40.354  3.2239 3.865879       4.383230 
1 1 1 -5  27 8  o 17.591  2.9399 79.924    24.235  97.530    36.796  66.436    32.208  19.295  4.1242 15.887  4.1909 3.408115       5.879856 
1 1 1 -5  27 9  o 34.381  2.4190 288.884   39.658  0.0000    0.0000  288.884   39.658  ?       ?      34.381  2.4190 ?              ?        
1 1 1 -5  27 10 o 33.210  1.9673 270.235   27.151  278.869   53.848  267.291   31.440  33.261  3.3951 33.159  1.9884 0.1028290      3.934505 
1 1 1 -5  27 11 o 27.328  1.9591 171.122   23.356  224.980   45.061  151.338   27.310  29.849  3.1658 24.807  2.3087 5.041742       3.918214 
1 1 1 -5  27 12 o 16.188  2.7351 63.970    18.188  87.761    38.517  57.143    20.633  17.603  4.5541 14.773  3.0305 2.830022       5.470248 
1 1 1 -5  27 13 o 23.587  2.2443 136.723   21.947  161.116   44.773  129.008   25.180  24.449  3.8404 22.725  2.3237 1.724073       4.488673 
1 1 1 -5  27 14 o 37.742  2.2920 359.527   41.251  0.0000    0.0000  359.527   41.251  ?       ?      37.742  2.2920 ?              ?        
1 1 1 -5  27 15 o 22.106  2.1626 120.882   20.742  161.250   40.294  106.330   24.194  23.978  3.5242 20.234  2.5075 3.743568       4.325190 
1 1 1 -5  28 1  o 12.703  2.4695 40.667    14.419  40.667    14.419  0.0000    0.0000  12.703  2.4695 ?       ?      ?              ?        
1 1 1 -5  28 2  o 53.788  2.1199 714.003   54.355  691.770   76.654  736.488   77.088  52.921  3.0375 54.654  2.9579 -1.732838      4.239766 
1 1 1 -5  28 3  o 52.016  2.1392 667.832   52.989  715.633   75.833  622.222   74.074  53.878  2.9517 50.155  3.0972 3.722439       4.278437 
1 1 1 -5  28 4  o 15.604  2.9287 67.270    22.830  42.081    36.798  83.032    29.109  13.261  4.6763 17.947  3.5271 -4.685931      5.857361 
1 1 1 -5  28 5  o 37.557  2.2644 355.921   39.812  290.175   57.565  416.203   55.121  34.005  3.5501 41.109  2.8119 -7.104336      4.528764 
1 1 1 -5  28 6  o 36.586  2.2595 334.092   39.346  323.065   56.740  344.306   54.607  35.946  3.3102 37.227  3.0762 -1.280910      4.518908 
1 1 1 -5  28 7  o 18.543  2.7737 89.043    24.663  134.736   36.501  50.658    33.455  23.168  3.3039 13.918  4.4562 9.250205       5.547421 
1 1 1 -5  28 8  o 50.346  2.1988 636.040   52.765  618.121   74.837  653.752   74.406  49.596  3.1644 51.096  3.0538 -1.499302      4.397613 
1 1 1 -5  28 9  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -5  28 10 o 31.021  1.9196 217.375   23.872  289.166   52.716  198.854   26.775  33.554  3.2947 28.489  1.9710 5.065392       3.839237 
1 1 1 -5  28 11 o 28.460  2.1116 193.954   27.426  258.302   48.096  162.950   33.385  31.581  3.1937 25.338  2.7631 6.243439       4.223119 
1 1 1 -5  28 12 o 26.619  2.0940 165.692   22.777  223.074   48.840  149.742   25.749  28.780  3.5589 24.458  2.2078 4.321287       4.188051 
1 1 1 -5  28 13 o 19.350  2.7478 113.658   20.292  95.376    43.658  118.696   22.918  17.047  5.0274 21.652  2.2197 -4.605360      5.495649 
1 1 1 -5  28 14 o 9.6006  3.7105 23.419    24.129  0.0000    0.0000  23.419    24.129  ?       ?      9.6006  3.7105 ?              ?        
1 1 1 -5  29 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -5  29 2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -5  29 3  o 22.090  2.6221 132.707   25.716  92.235    38.219  166.189   34.762  18.354  4.4197 25.825  2.8228 -7.470776      5.244206 
1 1 1 -5  29 4  o 8.9081  2.5557 9.2395    16.102  18.681    28.043  4.5956    19.668  10.132  3.9764 7.6846  3.2116 2.446995       5.111358 
1 1 1 -5  29 5  o 12.875  2.8979 41.806    19.802  55.057    31.567  33.207    25.428  14.251  4.2921 11.498  3.8947 2.752584       5.795750 
1 1 1 -5  29 6  o 8.8590  2.5762 9.7216    17.458  0.6194    28.609  15.121    22.036  8.6367  3.7476 9.0813  3.5358 -0.4446144     5.152357 
1 1 1 -5  29 7  o 13.633  3.0331 50.885    21.942  48.405    33.393  52.769    29.107  13.388  4.4633 13.879  4.1083 -0.4915819     6.066200 
1 1 1 -5  29 8  o 22.013  2.6676 127.706   27.103  157.957   40.964  104.152   36.146  24.591  3.4934 19.435  4.0324 5.155861       5.335124 
1 1 1 -5  29 9  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -5  29 10 o 12.971  3.1314 45.676    22.460  60.911    37.926  37.448    27.873  14.235  4.7568 11.706  4.0738 2.528917       6.262828 
1 1 1 -5  29 11 o 9.6879  2.5776 22.206    13.969  20.020    32.507  22.701    15.470  10.099  4.1668 9.2769  3.0353 0.8220558      5.155171 
1 1 1 -5  29 12 o 17.135  2.6855 83.007    19.707  93.311    38.014  79.220    23.045  17.002  4.5842 17.269  2.7986 -0.2672710     5.370967 
1 1 1 -5  29 13 o 8.6619  2.5654 11.434    14.631  27.884    32.878  7.3716    16.338  10.258  4.2066 7.0657  2.9378 3.192463       5.130891 
1 1 1 -5  30 1  o 18.608  2.7014 96.377    23.025  83.439    36.310  105.078   29.778  17.027  4.4298 20.188  3.0932 -3.161537      5.402898 
1 1 1 -5  30 2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -5  30 3  f 18.385  2.5810 83.890    23.318  169.379   37.329  29.186    29.861  25.678  3.0487 11.092  4.1657 14.58515       5.162096 
1 1 1 -5  30 4  o 16.160  2.7856 71.286    21.213  87.811    32.537  59.069    27.975  17.779  3.9413 14.541  3.9376 3.237719       5.571221 
1 1 1 -5  30 5  o 14.947  2.6996 64.353    20.707  34.046    30.604  89.942    28.121  11.571  4.2407 18.323  3.3417 -6.752069      5.399117 
1 1 1 -5  30 6  o 35.694  2.2805 335.160   38.579  302.655   55.311  365.957   53.838  33.787  3.4330 37.600  3.0027 -3.813271      4.560923 
1 1 1 -5  30 7  o 35.233  2.3097 327.914   38.758  350.370   56.188  307.530   53.532  36.414  3.2359 34.052  3.2967 2.361843       4.619433 
1 1 1 -5  30 8  f 20.034  2.8189 115.629   26.245  101.161   38.533  128.149   35.846  18.327  4.4531 21.741  3.4576 -3.413980      5.637782 
1 1 1 -5  30 9  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -5  30 10 o 19.297  3.0647 113.605   27.703  152.215   42.187  84.331    36.733  22.498  4.0827 16.095  4.5718 6.402788       6.129377 
1 1 1 -5  30 11 o 6.2378  2.0962 -22.5424  14.660  1.2956    27.386  -32.1160  17.355  7.9152  3.5395 4.5603  2.2466 3.354926       4.192321 
1 1 1 -5  31 1  o 6.5596  2.1139 -6.7837   11.985  2.6868    25.470  -9.4769   13.583  8.0372  3.5110 5.0820  2.3553 2.955232       4.227880 
1 1 1 -5  31 2  o 8.6502  2.3771 16.169    14.121  2.0269    26.279  21.911    16.744  8.1013  3.5520 9.1990  3.1599 -1.097661      4.754103 
1 1 1 -5  31 3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -5  31 4  o 13.429  2.2501 52.573    18.658  -4.8710   29.060  92.860    24.336  7.9723  3.5987 18.886  2.7022 -10.91421      4.500283 
1 1 1 -5  31 5  o 8.3876  2.3857 12.542    15.145  -0.8276   24.582  20.723    19.228  7.6373  3.3881 9.1379  3.3595 -1.500618      4.771351 
1 1 1 -5  31 6  o 16.735  2.7411 86.587    22.804  51.913    34.059  114.760   30.700  12.888  4.5021 20.582  3.1281 -7.693096      5.482185 
1 1 1 -5  31 7  o 26.531  2.6459 205.617   31.965  173.313   46.429  234.727   44.074  23.809  4.2451 29.253  3.1596 -5.443771      5.291849 
1 1 1 -5  31 8  o 18.725  3.0029 110.232   26.095  118.210   39.018  103.776   35.099  19.230  4.3560 18.220  4.1346 1.009909       6.005758 
1 1 1 -4  0  1  o 391.531 5.8180 36642.59  1084.96 35936.20  1518.46 37379.41  1550.79 387.672 8.2224 395.389 8.2333 -0.000000      0.000000 
1 1 1 -4  0  2  o 486.106 7.1003 56508.80  1643.90 57814.80  2354.66 55266.95  2296.10 491.587 10.054 480.624 10.028 -0.000000      0.000000 
1 1 1 -4  0  3  o 478.143 6.9922 54700.63  1592.69 54789.94  2254.17 54611.59  2250.66 478.533 9.8880 477.753 9.8888 -0.000000      0.000000 
1 1 1 -4  0  4  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -4  0  5  o 433.086 6.3803 44898.38  1316.34 44749.05  1858.73 45048.64  1864.45 432.362 9.0243 433.810 9.0218 -0.000000      0.000000 
1 1 1 -4  0  6  o 28.567  2.1749 201.341   28.785  205.999   40.793  196.722   40.623  28.920  3.0345 28.214  3.1166 -0.000000      0.000000 
1 1 1 -4  0  7  o 255.788 4.0322 15643.22  491.180 15995.94  702.016 15304.96  687.480 258.616 5.6988 252.960 5.7059 -0.000000      0.000000 
1 1 1 -4  0  8  o 126.064 2.5459 3800.36   152.755 3759.60   215.566 3841.49   216.495 125.382 3.6123 126.746 3.5886 -0.000000      0.000000 
1 1 1 -4  0  9  o 197.562 3.3230 9327.58   312.630 9195.35   439.615 9462.87   444.681 196.143 4.7063 198.982 4.6925 -0.000000      0.000000 
1 1 1 -4  0  10 o 221.264 3.6147 11699.89  380.918 11801.36  540.609 11599.84  536.811 222.219 5.1079 220.309 5.1161 -0.000000      0.000000 
1 1 1 -4  0  11 o 235.358 3.7951 13238.16  425.423 13201.63  600.613 13274.93  602.669 235.032 5.3653 235.684 5.3688 -0.000000      0.000000 
1 1 1 -4  0  12 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -4  0  13 o 111.327 2.4648 2965.17   130.547 3015.50   184.825 2915.07   184.418 112.275 3.4596 110.379 3.5118 -0.000000      0.000000 
1 1 1 -4  0  14 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -4  0  15 o 138.824 2.7214 4610.67   179.797 4750.07   256.651 4476.33   251.956 140.892 3.8265 136.757 3.8706 -0.000000      0.000000 
1 1 1 -4  0  16 o 91.551  2.3448 2007.46   102.000 1915.41   142.205 2105.01   146.386 89.378  3.3473 93.724  3.2846 -0.000000      0.000000 
1 1 1 -4  0  17 o 69.648  3.2380 1166.06   107.011 1166.06   107.011 0.0000    0.0000  69.648  3.2380 69.648  3.2380 -0.000000      0.000000 
1 1 1 -4  0  18 o 27.516  2.8811 193.039   35.049  196.787   47.329  188.487   52.156  27.968  3.7356 27.064  4.3872 -0.000000      0.000000 
1 1 1 -4  0  19 o 75.584  2.3037 1371.78   82.574  1281.51   114.267 1470.45   119.461 72.963  3.2996 78.204  3.2158 -0.000000      0.000000 
1 1 1 -4  0  20 o 152.809 2.8993 5621.66   210.904 5697.69   298.487 5545.86   298.040 153.852 4.0750 151.766 4.1252 -0.000000      0.000000 
1 1 1 -4  0  21 o 17.274  3.9115 89.599    30.642  55.082    40.686  134.838   46.579  12.426  5.9580 22.122  5.0697 -0.000000      0.000000 
1 1 1 -4  0  22 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -4  0  23 o 47.875  2.3704 561.785   53.194  567.682   71.796  554.608   79.203  48.230  3.1527 47.520  3.5405 -0.000000      0.000000 
1 1 1 -4  0  24 o 51.802  2.3689 656.877   57.750  626.044   77.815  694.679   86.162  50.479  3.2641 53.125  3.4342 -0.000000      0.000000 
1 1 1 -4  0  25 o 8.0183  3.5041 14.425    25.080  11.589    30.810  19.998    43.183  7.2719  4.4969 8.7647  5.3752 -0.000000      0.000000 
1 1 1 -4  0  26 o 19.154  5.2303 113.025   41.301  0.0000    0.0000  113.025   41.301  19.154  5.2303 19.154  5.2303 -0.000000      0.000000 
1 1 1 -4  0  27 o 4.8339  3.3871 -24.3494  29.422  0.0000    0.0000  -24.3494  29.422  4.8339  3.3871 4.8339  3.3871 -0.000000      0.000000 
1 1 1 -4  1  1  o 503.903 5.1924 60663.42  1247.35 59211.19  1741.18 62194.44  1787.79 497.712 7.3364 510.094 7.3499 -12.38171      10.38484 
1 1 1 -4  1  2  o 411.773 4.2965 40493.36  843.634 40509.90  1193.21 40476.83  1192.95 411.857 6.0756 411.689 6.0768 0.1682739      8.593002 
1 1 1 -4  1  3  o 452.430 4.6923 48896.31  1012.22 49608.13  1443.65 48207.96  1419.66 455.667 6.6440 449.193 6.6278 6.474274       9.384601 
1 1 1 -4  1  4  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -4  1  5  o 334.318 3.5631 26692.26  568.010 26970.70  807.556 26419.64  799.085 336.043 5.0396 332.592 5.0385 3.450592       7.126278 
1 1 1 -4  1  6  o 101.226 1.6262 2444.26   78.494  2462.68   111.059 2425.88   110.957 101.608 2.2922 100.845 2.3074 0.7623978      3.252384 
1 1 1 -4  1  7  o 72.168  2.0945 1242.34   72.080  1242.34   72.080  0.0000    0.0000  72.168  2.0945 ?       ?      ?              ?        
1 1 1 -4  1  8  o 77.239  1.5169 1422.63   55.836  1491.83   79.640  1355.73   78.305  79.086  2.1118 75.392  2.1781 3.694702       3.033805 
1 1 1 -4  1  9  o 62.864  2.0890 942.490   62.621  0.0000    0.0000  942.490   62.621  ?       ?      62.864  2.0890 ?              ?        
1 1 1 -4  1  10 o 197.264 2.3471 9283.56   220.779 9215.20   311.215 9352.82   313.252 196.533 3.3208 197.995 3.3178 -1.462296      4.694232 
1 1 1 -4  1  11 o 182.061 2.2304 7906.90   193.625 7976.95   274.743 7837.77   272.922 182.862 3.1508 181.259 3.1576 1.602478       4.460711 
1 1 1 -4  1  12 o 113.738 2.4718 3086.63   134.062 3080.72   189.383 3092.56   189.802 113.629 3.4952 113.847 3.4962 -0.2182770     4.943679 
1 1 1 -4  1  13 o 80.356  1.5894 1538.55   60.852  1631.06   87.481  1451.83   84.702  82.694  2.2185 78.018  2.2768 4.676445       3.178884 
1 1 1 -4  1  14 o 386.543 4.0857 35766.38  753.078 36041.71  1069.41 35495.54  1060.67 388.018 5.7797 385.068 5.7765 2.950378       8.171486 
1 1 1 -4  1  15 o 80.214  1.5975 1535.49   61.099  1505.41   85.976  1566.18   86.844  79.420  2.2702 81.008  2.2482 -1.587959      3.195003 
1 1 1 -4  1  16 o 102.189 1.7032 2493.55   82.996  2489.14   117.199 2497.99   117.550 102.098 2.4073 102.280 2.4102 -0.1812363     3.406454 
1 1 1 -4  1  17 o 139.890 2.7570 4686.74   183.853 4564.82   256.227 4816.13   263.960 138.017 3.8932 141.763 3.9047 -3.746231      5.514013 
1 1 1 -4  1  18 o 19.491  2.3451 93.012    21.111  78.009    29.721  108.290   29.993  17.714  3.6403 21.269  2.9573 -3.554819      4.690190 
1 1 1 -4  1  19 o 119.544 1.8152 3421.95   103.476 3443.53   146.536 3400.49   146.138 119.921 2.5625 119.167 2.5717 0.7537079      3.630477 
1 1 1 -4  1  20 o 41.435  1.6486 411.337   32.571  413.022   46.355  409.695   45.776  41.518  2.3414 41.352  2.3215 0.1657982      3.297196 
1 1 1 -4  1  21 o 38.845  1.6935 362.236   31.350  345.758   44.104  379.065   44.570  37.948  2.4373 39.743  2.3518 -1.795364      3.386972 
1 1 1 -4  1  22 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -4  1  23 o 139.703 1.9771 4734.15   131.701 4670.67   185.420 4798.78   187.096 138.753 2.8024 140.654 2.7895 -1.901138      3.954131 
1 1 1 -4  1  24 o 48.152  1.6593 563.335   38.097  552.942   53.714  573.856   54.043  47.699  2.3615 48.605  2.3317 -0.9052086     3.318690 
1 1 1 -4  1  25 o 25.543  2.0410 162.699   24.847  165.092   35.813  160.479   34.501  25.710  2.9211 25.376  2.8512 0.3345051      4.081932 
1 1 1 -4  1  26 f 18.266  4.2328 91.920    36.506  159.681   79.446  73.783    41.102  20.880  6.8807 15.652  4.9318 5.227679       8.465625 
1 1 1 -4  1  27 o 19.149  2.9501 112.903   26.198  122.062   36.708  103.394   37.402  20.203  3.9519 18.096  4.3813 2.107040       5.900285 
1 1 1 -4  2  1  o 263.486 3.5874 16663.27  425.955 16300.75  730.080 16850.36  524.473 261.243 5.8606 265.728 4.1391 -4.484863      7.174873 
1 1 1 -4  2  2  o 112.210 1.6935 3002.87   90.616  3011.08   128.343 2994.70   127.960 112.363 2.3953 112.057 2.3947 0.3059845      3.387058 
1 1 1 -4  2  3  f 298.392 4.5731 21257.19  650.427 21989.93  935.487 20571.50  904.959 303.365 6.4668 293.418 6.4679 9.947266       9.146189 
1 1 1 -4  2  4  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -4  2  5  o 231.898 3.7227 12849.05  411.654 12880.84  582.474 12817.33  581.861 232.185 5.2609 231.611 5.2684 0.5737762      7.445351 
1 1 1 -4  2  6  o 191.282 2.2869 8731.19   208.582 8869.38   296.819 8596.38   293.174 192.777 3.2289 189.787 3.2395 2.990662       4.573856 
1 1 1 -4  2  7  o 171.779 2.1271 7041.09   174.222 6941.43   245.057 7142.94   247.740 170.550 3.0132 173.008 3.0030 -2.458420      4.254101 
1 1 1 -4  2  8  o 237.187 2.6840 13427.50  303.547 13601.84  431.742 13257.07  426.860 238.710 3.7929 235.665 3.7985 3.045120       5.367920 
1 1 1 -4  2  9  o 92.535  1.5949 2041.87   70.361  2101.32   100.180 1984.00   98.846  93.864  2.2382 91.206  2.2728 2.658371       3.189826 
1 1 1 -4  2  10 o 194.800 2.3313 9040.67   216.399 8621.01   299.991 9495.93   312.458 190.093 3.3095 199.507 3.2844 -9.413849      4.662588 
1 1 1 -4  2  11 o 237.954 2.7025 13510.75  306.640 13599.76  434.761 13422.64  432.555 238.734 3.8190 237.174 3.8247 1.559952       5.404916 
1 1 1 -4  2  12 o 144.080 2.7524 4950.70   189.023 5147.77   271.080 4764.21   263.710 146.869 3.8707 141.290 3.9141 5.578995       5.504741 
1 1 1 -4  2  13 o 152.423 2.0119 5537.63   146.145 5800.79   210.100 5290.93   203.423 155.929 2.8256 148.918 2.8647 7.011505       4.023742 
1 1 1 -4  2  14 o 116.930 1.7744 3262.42   98.937  3244.15   139.621 3280.84   140.216 116.601 2.5111 117.259 2.5077 -0.6577148     3.548822 
1 1 1 -4  2  15 o 107.641 1.7225 2765.81   88.415  2755.24   124.810 2776.46   125.266 107.434 2.4363 107.847 2.4358 -0.4127884     3.445071 
1 1 1 -4  2  16 o 256.721 2.8874 15782.55  353.465 15920.23  501.709 15646.87  498.060 257.833 4.0807 255.608 4.0862 2.224686       5.774883 
1 1 1 -4  2  17 o 119.468 2.5584 3415.64   145.590 3645.99   208.797 3197.65   203.111 123.395 3.5485 115.540 3.6865 7.855270       5.116882 
1 1 1 -4  2  18 o 65.846  1.5948 1036.27   50.070  1018.20   70.729  1054.42   70.890  65.269  2.2725 66.422  2.2381 -1.152977      3.189613 
1 1 1 -4  2  19 o 133.878 1.9112 4294.17   122.008 4286.10   172.309 4302.29   172.783 133.752 2.7016 134.004 2.7040 -0.2519226     3.822346 
1 1 1 -4  2  20 o 88.607  1.6591 1881.41   70.099  1883.40   99.312  1879.43   98.958  88.653  2.3492 88.561  2.3433 0.9234619E-01  3.318125 
1 1 1 -4  2  21 o 14.271  2.6360 51.201    19.348  75.192    26.865  25.347    27.889  17.355  3.3678 11.187  4.0561 6.167578       5.271987 
1 1 1 -4  2  22 o 29.915  3.5409 217.552   50.511  217.552   50.511  0.0000    0.0000  29.915  3.5409 ?       ?      ?              ?        
1 1 1 -4  2  23 o 111.172 1.7919 2989.72   94.992  2978.12   133.968 3001.46   134.713 110.957 2.5320 111.388 2.5362 -0.4311295     3.583796 
1 1 1 -4  2  24 o 10.868  2.6469 23.581    18.350  1.2319    26.296  44.793    25.618  8.5287  3.6453 13.208  3.8387 -4.678881      5.293749 
1 1 1 -4  2  25 o 23.969  2.8216 151.985   28.116  148.685   52.226  153.331   33.364  23.132  4.8877 24.805  2.8207 -1.673090      5.643247 
1 1 1 -4  2  26 o 23.565  3.4714 224.932   40.340  39.744    84.805  279.088   45.861  14.207  6.2984 32.922  2.9213 -18.71451      6.942869 
1 1 1 -4  2  27 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -4  3  1  o 332.962 4.3526 26436.11  650.520 26665.85  1132.42 26322.96  794.732 333.911 7.1121 332.014 5.0198 1.896423       8.705151 
1 1 1 -4  3  2  o 357.943 3.7861 30596.69  646.207 30842.04  917.792 30355.48  910.007 359.366 5.3558 356.521 5.3528 2.845581       7.572115 
1 1 1 -4  3  3  o 289.361 4.4564 20011.50  614.888 19863.16  866.664 20161.86  872.531 288.281 6.3045 290.441 6.3000 -2.159973      8.912776 
1 1 1 -4  3  4  o 242.093 5.4606 14001.98  630.387 14001.98  630.387 0.0000    0.0000  242.093 5.4606 ?       ?      ?              ?        
1 1 1 -4  3  5  o 97.801  2.2711 2282.16   105.907 2238.05   148.845 2327.40   150.724 96.843  3.2232 98.758  3.2006 -1.914734      4.542296 
1 1 1 -4  3  6  o 156.197 2.0056 5821.38   149.380 5878.77   212.001 5764.80   210.518 156.962 2.8325 155.432 2.8403 1.529312       4.011260 
1 1 1 -4  3  7  o 105.965 1.6572 2678.60   83.739  2671.45   118.412 2685.76   118.438 105.823 2.3466 106.106 2.3408 -0.2832260     3.314489 
1 1 1 -4  3  8  o 328.962 3.5169 25848.38  551.674 26042.10  783.192 25657.61  777.211 330.185 4.9743 327.739 4.9731 2.446320       7.033862 
1 1 1 -4  3  9  o 195.557 2.3295 9124.15   217.232 9161.03   307.863 9087.58   306.564 195.950 3.2948 195.163 3.2941 0.7871094      4.659090 
1 1 1 -4  3  10 o 185.133 2.2475 8176.40   198.412 8134.55   280.013 8218.59   281.183 184.657 3.1800 185.608 3.1769 -0.9515076     4.495063 
1 1 1 -4  3  11 o 319.425 3.4350 24356.53  523.180 24652.36  744.247 24067.54  735.606 321.343 4.8570 317.508 4.8586 3.834595       6.869941 
1 1 1 -4  3  12 o 91.374  2.3101 1984.27   100.155 2281.36   146.311 1722.30   137.391 97.787  3.1377 84.960  3.3912 12.82699       4.620135 
1 1 1 -4  3  13 o 173.962 2.1765 7220.94   180.544 7270.95   255.932 7171.40   254.727 174.562 3.0746 173.363 3.0813 1.199371       4.352928 
1 1 1 -4  3  14 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -4  3  15 o 47.759  1.5948 544.356   36.293  572.657   51.718  516.895   50.944  48.983  2.2142 46.535  2.2958 2.447731       3.189551 
1 1 1 -4  3  16 o 73.191  2.2499 1278.97   78.523  1278.97   78.523  0.0000    0.0000  73.191  2.2499 ?       ?      ?              ?        
1 1 1 -4  3  17 f 255.696 4.0984 15765.68  499.589 16202.31  715.068 15349.31  698.281 259.158 5.7863 252.234 5.8056 6.923935       8.196706 
1 1 1 -4  3  18 o 88.973  1.6489 1892.40   69.955  1907.40   99.123  1877.52   98.740  89.324  2.3272 88.621  2.3366 0.7032623      3.297749 
1 1 1 -4  3  19 o 106.098 1.7430 2695.09   88.184  2687.33   124.409 2702.92   125.014 105.945 2.4626 106.251 2.4674 -0.3059464     3.486035 
1 1 1 -4  3  20 o 108.531 2.1610 2825.12   105.194 2857.02   183.393 2809.48   128.421 108.826 3.5340 108.236 2.4882 0.5903473      4.322081 
1 1 1 -4  3  21 o 114.418 2.2178 3172.72   113.855 3117.17   196.815 3200.65   139.581 113.426 3.6388 115.409 2.5363 -1.982880      4.435536 
1 1 1 -4  3  22 f 72.123  2.0273 1222.56   64.724  1168.37   77.415  1348.41   117.974 69.700  2.3292 74.547  3.3188 -4.847130      4.054564 
1 1 1 -4  3  23 o 37.997  1.7015 348.954   30.820  358.760   43.605  339.166   43.567  38.537  2.3729 37.456  2.4393 1.080997       3.403022 
1 1 1 -4  3  24 o 43.293  1.6532 455.676   34.125  449.926   47.800  461.653   48.734  43.017  2.3303 43.569  2.3457 -0.5513611     3.306427 
1 1 1 -4  3  25 o 66.647  2.0792 1131.70   61.616  1054.64   106.222 1170.78   75.642  64.282  3.4653 69.013  2.2985 -4.731422      4.158352 
1 1 1 -4  3  26 o 28.137  3.3835 209.692   45.398  0.0000    0.0000  209.692   45.398  ?       ?      28.137  3.3835 ?              ?        
1 1 1 -4  3  27 o 20.367  2.9039 126.977   27.654  98.598    38.538  157.102   39.707  17.304  4.5937 23.431  3.5538 -6.126595      5.807881 
1 1 1 -4  4  1  o 180.002 3.1223 7713.57   267.568 7163.79   368.017 8330.08   389.710 173.216 4.4555 186.789 4.3753 -13.57332      6.244599 
1 1 1 -4  4  2  o 99.715  1.9843 2367.83   89.013  2384.39   154.242 2359.56   108.994 99.967  3.2357 99.463  2.2980 0.5043945      3.968695 
1 1 1 -4  4  3  o 205.914 3.4110 10124.73  334.895 10282.09  477.006 9971.78   470.290 207.491 4.8211 204.336 4.8266 3.155411       6.821912 
1 1 1 -4  4  4  o 98.385  2.2812 2309.03   106.997 2374.67   152.779 2245.84   149.896 99.757  3.2117 97.012  3.2403 2.744560       4.562302 
1 1 1 -4  4  5  o 166.534 2.9494 6623.35   234.219 6642.81   331.385 6603.94   331.086 166.779 4.1669 166.289 4.1754 0.4892578      5.898864 
1 1 1 -4  4  6  o 220.861 2.5375 11642.52  267.208 11878.89  381.349 11414.54  374.522 223.063 3.5852 218.659 3.5919 4.403870       5.074997 
1 1 1 -4  4  7  o 69.856  1.4766 1163.75   49.181  1138.81   69.127  1189.31   69.986  69.098  2.0980 70.613  2.0785 -1.515388      2.953219 
1 1 1 -4  4  8  o 245.462 2.7568 14380.74  322.673 14459.95  457.384 14302.26  455.279 246.135 3.8970 244.789 3.9004 1.345947       5.513528 
1 1 1 -4  4  9  o 521.531 5.3654 65067.05  1334.24 65966.96  1900.86 64193.10  1873.24 525.083 7.5917 517.977 7.5841 7.106079       10.73090 
1 1 1 -4  4  10 o 107.186 1.6873 2740.03   86.239  2760.50   122.309 2719.80   121.614 107.584 2.3841 106.788 2.3883 0.7960129      3.374574 
1 1 1 -4  4  11 o 376.004 4.8634 33820.86  822.580 33732.29  1421.84 33865.43  1008.48 375.466 7.9414 376.543 5.6166 -1.076050      9.726886 
1 1 1 -4  4  12 o 387.665 5.7792 35984.64  1068.18 36680.64  1526.14 35316.21  1495.61 391.338 8.1782 383.993 8.1679 7.345154       11.55849 
1 1 1 -4  4  13 o 116.905 1.7768 3257.95   98.991  3417.98   141.940 3106.41   138.125 119.699 2.4868 114.111 2.5384 5.587288       3.553529 
1 1 1 -4  4  14 o 312.629 4.1529 23433.22  583.771 23388.71  1009.78 23455.56  715.446 312.140 6.7842 313.118 4.7917 -0.9784546     8.305710 
1 1 1 -4  4  15 o 79.621  3.1972 1514.98   121.388 1514.98   121.388 0.0000    0.0000  79.621  3.1972 ?       ?      ?              ?        
1 1 1 -4  4  16 o 136.850 1.9171 4474.43   125.101 4456.27   176.632 4492.71   177.208 136.572 2.7122 137.129 2.7100 -0.5574646     3.834109 
1 1 1 -4  4  17 o 148.981 2.4733 5354.31   165.813 5435.12   204.119 5197.53   284.322 150.760 2.8393 147.202 4.0505 3.557343       4.946589 
1 1 1 -4  4  18 o 118.060 1.8036 3333.87   101.527 3407.62   144.439 3261.84   142.738 119.353 2.5379 116.768 2.5635 2.584839       3.607271 
1 1 1 -4  4  19 o 94.327  1.6808 2129.85   75.587  2187.61   107.420 2073.20   106.380 95.597  2.3564 93.057  2.3973 2.539940       3.361556 
1 1 1 -4  4  20 o 124.361 1.8527 3711.90   109.864 3769.01   155.996 3655.70   154.754 125.313 2.6106 123.409 2.6297 1.903984       3.705487 
1 1 1 -4  4  21 o 35.813  1.7357 308.174   29.629  298.450   41.890  317.911   41.915  35.243  2.4926 36.382  2.4160 -1.139423      3.471320 
1 1 1 -4  4  22 o 71.455  1.6147 1228.10   54.993  1274.81   77.985  1181.90   77.559  72.817  2.2459 70.094  2.3204 2.723198       3.229357 
1 1 1 -4  4  23 o 44.996  1.6266 488.954   34.886  469.151   49.045  509.233   49.631  44.066  2.3341 45.927  2.2662 -1.861183      3.253253 
1 1 1 -4  4  24 o 37.087  1.7039 335.405   30.111  344.076   42.199  326.409   42.980  37.594  2.3540 36.580  2.4640 1.013966       3.407717 
1 1 1 -4  4  25 o 20.502  2.9489 106.206   26.092  136.932   47.887  93.233    31.116  22.218  4.6682 18.787  3.6045 3.431906       5.897897 
1 1 1 -4  4  26 o 16.490  4.7654 82.776    39.582  0.0000    0.0000  82.776    39.582  ?       ?      16.490  4.7654 ?              ?        
1 1 1 -4  4  27 o 14.900  3.0671 73.755    25.886  108.294   35.867  36.206    37.397  18.627  4.1448 11.173  4.5220 7.454611       6.134195 
1 1 1 -4  5  1  o 167.507 2.9884 6667.04   238.011 6034.29   324.754 7401.33   349.841 158.960 4.2844 176.055 4.1672 -17.09505      5.976711 
1 1 1 -4  5  2  f 240.092 3.8350 13776.77  439.032 13976.90  624.788 13581.57  617.054 241.815 5.4184 238.370 5.4286 3.445511       7.669986 
1 1 1 -4  5  3  o 196.793 3.3039 9244.74   309.924 9568.81   444.949 8939.35   431.938 200.141 4.6622 193.445 4.6826 6.696442       6.607772 
1 1 1 -4  5  4  f 75.102  1.4953 1345.37   53.543  1316.14   75.507  1374.94   75.939  74.281  2.1317 75.923  2.0975 -1.641594      2.990606 
1 1 1 -4  5  5  o 155.635 2.8292 5784.60   209.970 5813.01   297.185 5756.28   296.700 156.017 3.9946 155.253 4.0077 0.7639771      5.658489 
1 1 1 -4  5  6  o 174.378 2.1484 7255.98   178.641 7318.72   253.529 7194.12   251.753 175.127 3.0359 173.629 3.0407 1.497391       4.296821 
1 1 1 -4  5  7  o 104.332 1.6512 2595.52   82.114  2706.90   117.207 2488.17   115.075 106.530 2.3073 102.134 2.3628 4.395706       3.302490 
1 1 1 -4  5  8  o 179.213 2.6851 7649.14   216.277 7711.49   375.545 7618.20   264.553 179.731 4.3819 178.696 3.1047 1.035019       5.370263 
1 1 1 -4  5  9  o 307.317 4.0732 22685.03  564.297 22179.55  966.229 22946.68  695.170 304.605 6.6521 310.029 4.7023 -5.424133      8.146305 
1 1 1 -4  5  10 o 79.241  1.5487 1497.48   58.521  1506.91   82.936  1488.14   82.587  79.490  2.1880 78.993  2.1925 0.4967651      3.097493 
1 1 1 -4  5  11 o 98.552  2.3348 2316.88   109.714 2284.76   154.172 2349.83   156.165 97.860  3.3038 99.244  3.2999 -1.383797      4.669540 
1 1 1 -4  5  12 o 112.440 2.4653 3012.59   132.058 3198.32   190.581 2841.06   183.156 115.769 3.4523 109.110 3.5203 6.659203       4.930557 
1 1 1 -4  5  13 o 218.010 2.5388 11344.08  263.904 11568.18  376.302 11127.19  370.204 220.129 3.5849 215.892 3.5960 4.237381       5.077697 
1 1 1 -4  5  14 o 230.705 2.6502 12719.65  291.551 12695.35  411.755 12744.09  412.877 230.484 3.7464 230.926 3.7494 -0.4415588     5.300371 
1 1 1 -4  5  15 o 114.120 1.7678 3108.30   96.157  3245.81   137.473 2976.59   134.547 116.592 2.4727 111.649 2.5272 4.943436       3.535648 
1 1 1 -4  5  16 o 72.950  1.5940 1270.44   55.386  1354.71   79.121  1189.46   77.558  75.325  2.2028 70.576  2.3045 4.748367       3.187981 
1 1 1 -4  5  17 o 98.799  1.6935 2332.55   79.784  2340.29   112.645 2324.75   113.018 98.964  2.3870 98.633  2.4029 0.3304520      3.387020 
1 1 1 -4  5  18 o 103.284 1.7245 2551.57   84.929  2510.88   119.735 2592.77   120.484 102.454 2.4508 104.115 2.4268 -1.660652      3.449045 
1 1 1 -4  5  19 o 65.786  1.5961 1035.42   50.008  1107.90   71.537  966.150   69.935  68.042  2.2048 63.529  2.3086 4.513000       3.192281 
1 1 1 -4  5  20 o 41.909  1.6655 421.094   33.267  440.060   47.357  402.618   46.742  42.844  2.3180 40.974  2.3923 1.870464       3.331086 
1 1 1 -4  5  21 f 51.330  1.6237 632.468   39.738  644.281   56.365  620.794   56.032  51.808  2.2815 50.851  2.3108 0.9574928      3.247324 
1 1 1 -4  5  22 o 76.923  1.6301 1424.08   59.744  1499.28   84.905  1350.34   84.082  78.949  2.2553 74.896  2.3543 4.053581       3.260228 
1 1 1 -4  5  23 o 48.453  1.6320 567.440   37.698  584.949   53.559  550.248   53.071  49.201  2.2828 47.705  2.3330 1.495792       3.264059 
1 1 1 -4  5  24 o 35.965  1.7551 316.802   29.986  347.564   42.390  285.992   42.423  37.760  2.3542 34.169  2.6037 3.590904       3.510188 
1 1 1 -4  5  25 o 92.468  2.1786 2169.42   90.070  2147.00   156.133 2180.61   110.267 91.140  3.5925 93.795  2.4654 -2.654984      4.357114 
1 1 1 -4  5  26 o 10.619  3.2602 13.523    30.631  16.303    41.608  10.233    45.259  10.660  4.5716 10.579  4.6492 0.8120728E-01  6.520338 
1 1 1 -4  5  27 o 6.6169  3.1573 -23.5138  27.766  -23.5138  27.766  0.0000    0.0000  6.6169  3.1573 ?       ?      ?              ?        
1 1 1 -4  6  1  f 177.732 4.3731 7546.08   370.628 0.0000    0.0000  7546.08   370.628 ?       ?      177.732 4.3731 ?              ?        
1 1 1 -4  6  2  o 240.164 5.4295 13792.80  621.798 0.0000    0.0000  13792.80  621.798 ?       ?      240.164 5.4295 ?              ?        
1 1 1 -4  6  3  o 156.825 4.0219 5873.42   300.766 0.0000    0.0000  5873.42   300.766 ?       ?      156.825 4.0219 ?              ?        
1 1 1 -4  6  4  o 85.876  1.5452 1759.17   63.277  1749.07   89.446  1769.29   89.529  85.629  2.1906 86.123  2.1800 -0.4935455     3.090489 
1 1 1 -4  6  5  f 177.900 3.0801 7558.11   261.267 7425.59   366.741 7694.67   372.295 176.317 4.3620 179.484 4.3499 -3.166992      6.160245 
1 1 1 -4  6  6  o 137.991 1.8730 4542.43   123.244 4579.50   174.803 4505.79   173.789 138.551 2.6458 137.431 2.6519 1.119766       3.746047 
1 1 1 -4  6  7  o 274.311 3.0123 17962.25  394.018 18119.86  559.469 17807.14  555.010 275.505 4.2586 273.117 4.2616 2.387878       6.024661 
1 1 1 -4  6  8  o 366.314 3.8697 32041.35  675.836 32702.53  966.139 31407.79  945.740 370.013 5.4757 362.615 5.4695 7.397919       7.739419 
1 1 1 -4  6  9  o 171.329 2.1364 7002.21   174.539 7021.98   247.051 6982.51   246.620 171.570 3.0197 171.087 3.0229 0.4829102      4.272779 
1 1 1 -4  6  10 o 339.838 3.6235 27569.89  587.138 28035.90  837.561 27119.62  823.300 342.661 5.1259 337.015 5.1230 5.645782       7.247093 
1 1 1 -4  6  11 o 91.865  2.3015 2013.50   100.813 2038.45   142.595 1988.56   142.547 92.434  3.2351 91.295  3.2744 1.138817       4.602999 
1 1 1 -4  6  12 o 149.000 2.4505 5366.98   164.651 5518.09   203.801 5083.00   279.392 152.083 2.8102 145.917 4.0154 6.166504       4.901095 
1 1 1 -4  6  13 o 174.847 2.1864 7295.70   182.271 7455.93   259.646 7140.01   255.935 176.740 3.0808 172.954 3.1033 3.786331       4.372832 
1 1 1 -4  6  14 o 186.157 2.2782 8277.94   202.224 8382.38   287.160 8175.19   284.830 187.323 3.2148 184.991 3.2289 2.331177       4.556376 
1 1 1 -4  6  15 o 55.815  1.5730 743.701   41.865  746.341   59.203  741.060   59.210  55.914  2.2204 55.716  2.2286 0.1984177      3.145958 
1 1 1 -4  6  16 o 77.278  1.5974 1426.21   58.834  1484.66   83.570  1368.77   82.842  78.850  2.2226 75.706  2.2948 3.143784       3.194701 
1 1 1 -4  6  17 o 154.939 2.0494 5740.80   151.362 5962.54   216.596 5529.15   211.607 157.866 2.8773 152.012 2.9192 5.853165       4.098863 
1 1 1 -4  6  18 o 90.629  1.6672 1964.41   72.028  2032.30   102.517 1898.21   101.221 92.179  2.3323 89.080  2.3829 3.098900       3.334363 
1 1 1 -4  6  19 o 115.079 1.7898 3173.39   98.196  3266.79   139.697 3082.16   138.057 116.758 2.5091 113.400 2.5531 3.357529       3.579638 
1 1 1 -4  6  20 o 30.536  1.8382 223.937   26.750  223.685   38.481  224.173   37.213  30.516  2.6445 30.557  2.5539 -0.4093361E-01 3.676376 
1 1 1 -4  6  21 o 107.144 1.7568 2760.13   89.755  2780.70   126.656 2739.37   127.211 107.550 2.4696 106.738 2.4993 0.8128128      3.513653 
1 1 1 -4  6  22 o 37.965  2.0525 353.582   35.507  365.631   44.582  332.678   58.718  38.953  2.4001 36.976  3.3302 1.976799       4.104970 
1 1 1 -4  6  23 o 48.541  1.9325 569.933   43.092  560.561   53.951  586.449   71.620  48.121  2.3512 48.961  3.0677 -0.8397675     3.865038 
1 1 1 -4  6  24 o 66.029  2.0255 1045.94   59.952  1167.45   106.758 989.973   72.456  68.404  3.2730 63.655  2.3870 4.748516       4.050951 
1 1 1 -4  6  25 o 19.570  3.0356 96.778    25.251  130.942   48.671  84.195    29.538  21.399  4.8781 17.741  3.6142 3.657616       6.071123 
1 1 1 -4  6  26 o 17.481  3.4567 96.643    29.992  91.474    43.013  101.533   41.840  16.914  4.9908 18.049  4.7841 -1.135605      6.913393 
1 1 1 -4  7  1  o 104.565 2.3467 2609.73   117.010 2592.92   165.568 2626.50   165.385 104.228 3.3313 104.902 3.3062 -0.6735840     4.693452 
1 1 1 -4  7  2  o 112.402 2.4079 3014.93   129.028 2921.15   180.962 3111.90   184.024 110.624 3.4305 114.181 3.3799 -3.556572      4.815788 
1 1 1 -4  7  3  o 117.084 2.4430 3272.27   136.390 3227.72   192.595 3317.08   193.174 116.284 3.4733 117.884 3.4365 -1.600060      4.886024 
1 1 1 -4  7  4  o 48.430  1.7495 561.111   38.046  554.790   65.860  564.277   46.611  48.220  2.8643 48.640  2.0096 -0.4197502     3.498935 
1 1 1 -4  7  5  o 180.544 4.4018 7783.67   378.959 0.0000    0.0000  7783.67   378.959 ?       ?      180.544 4.4018 ?              ?        
1 1 1 -4  7  6  f 335.022 3.5762 26786.99  571.081 27667.42  821.640 25964.14  794.316 340.342 5.0627 329.701 5.0523 10.64136       7.152418 
1 1 1 -4  7  7  o 257.678 2.8636 15847.31  351.863 15890.52  498.156 15804.28  497.065 258.029 4.0487 257.327 4.0508 0.7013245      5.727242 
1 1 1 -4  7  8  o 320.392 3.4399 24504.22  525.496 24860.11  748.710 24158.68  737.739 322.685 4.8658 318.100 4.8636 4.584656       6.879720 
1 1 1 -4  7  9  o 316.873 3.4058 23970.79  514.619 24001.48  728.205 23940.17  727.359 317.076 4.8163 316.670 4.8168 0.4052429      6.811605 
1 1 1 -4  7  10 o 48.664  1.5187 564.763   35.241  569.481   50.004  560.107   49.673  48.866  2.1460 48.462  2.1495 0.4038963      3.037334 
1 1 1 -4  7  11 o 70.362  2.1747 1181.85   72.880  1251.80   103.322 1112.58   102.815 72.436  2.9912 68.287  3.1574 4.149200       4.349369 
1 1 1 -4  7  12 o 230.418 2.6441 12673.93  290.516 12614.96  409.671 12733.59  412.043 229.879 3.7373 230.957 3.7414 -1.078033      5.288186 
1 1 1 -4  7  13 o 214.430 2.5092 10982.06  256.570 11019.73  363.204 10944.53  362.487 214.797 3.5460 214.063 3.5512 0.7346954      5.018458 
1 1 1 -4  7  14 o 161.404 2.0857 6221.01   160.504 6094.73   224.970 6351.92   229.060 159.736 2.9535 163.072 2.9457 -3.336365      4.171380 
1 1 1 -4  7  15 o 160.923 2.0875 6188.67   160.186 6186.23   226.107 6191.13   226.971 160.892 2.9471 160.954 2.9572 -0.6251526E-01 4.175027 
1 1 1 -4  7  16 o 136.253 1.9117 4436.92   124.201 4401.21   174.661 4473.45   176.649 135.699 2.6992 136.807 2.7078 -1.108017      3.823357 
1 1 1 -4  7  17 o 126.694 1.8573 3838.39   112.181 3959.40   159.742 3720.65   157.576 128.667 2.6036 124.720 2.6495 3.946373       3.714665 
1 1 1 -4  7  18 o 67.483  2.2564 1092.58   72.603  1109.97   103.474 1075.72   101.896 68.012  3.1905 66.954  3.1915 1.057800       4.512794 
1 1 1 -4  7  19 o 53.908  1.6176 696.684   41.506  747.985   58.857  645.932   58.541  55.893  2.2083 51.924  2.3643 3.968647       3.235222 
1 1 1 -4  7  20 o 151.671 2.0475 5536.83   148.077 5593.91   209.626 5479.99   209.198 152.457 2.8835 150.885 2.9076 1.572250       4.094915 
1 1 1 -4  7  21 o 145.926 2.0090 5134.18   139.767 5013.13   195.626 5260.40   199.760 144.167 2.8456 147.685 2.8365 -3.518143      4.017912 
1 1 1 -4  7  22 o 56.093  1.6037 758.043   42.862  796.537   60.857  720.153   60.378  57.518  2.2188 54.667  2.3162 2.851162       3.207468 
1 1 1 -4  7  23 o 15.762  2.5198 62.678    19.277  40.306    26.739  86.888    27.816  12.705  3.9737 18.820  3.0995 -6.114667      5.039569 
1 1 1 -4  7  24 o 61.229  2.0154 916.199   55.533  964.720   96.834  892.420   67.788  62.062  3.2721 60.396  2.3538 1.666088       4.030723 
1 1 1 -4  7  25 o 25.587  2.6861 184.016   27.754  151.243   50.594  198.124   33.194  22.995  4.7705 28.178  2.4704 -5.183699      5.372164 
1 1 1 -4  7  26 f 22.158  2.7041 138.661   27.918  126.448   38.049  152.903   41.090  20.891  3.9646 23.425  3.6784 -2.534769      5.408228 
1 1 1 -4  8  1  o 138.784 2.6691 4597.27   176.630 4547.70   249.367 4647.19   250.222 138.032 3.7886 139.535 3.7606 -1.502777      5.338129 
1 1 1 -4  8  2  o 118.233 2.4611 3336.12   138.758 3328.82   196.074 3343.45   196.392 118.103 3.4816 118.362 3.4796 -0.2592850     4.922293 
1 1 1 -4  8  3  o 143.980 2.7092 4946.97   185.981 5048.31   265.229 4848.94   260.859 145.430 3.8246 142.529 3.8381 2.901306       5.418377 
1 1 1 -4  8  4  o 145.771 1.9294 5069.13   134.113 5084.45   189.819 5053.87   189.509 145.991 2.7267 145.551 2.7304 0.4396973      3.858754 
1 1 1 -4  8  5  o 238.853 3.3165 13730.93  357.231 13963.70  440.862 13285.90  609.593 241.884 3.8222 235.821 5.4209 6.062729       6.632946 
1 1 1 -4  8  6  o 564.793 8.1819 76377.20  2203.57 0.0000    0.0000  76377.20  2203.57 ?       ?      564.793 8.1819 ?              ?        
1 1 1 -4  8  7  o 279.211 3.0585 18606.11  407.202 18831.45  578.954 18385.49  572.835 280.884 4.3225 277.538 4.3284 3.346222       6.117092 
1 1 1 -4  8  8  o 260.768 2.8936 16225.72  359.779 16464.78  512.325 15993.13  505.354 262.662 4.0904 258.873 4.0938 3.789642       5.787113 
1 1 1 -4  8  9  o 69.669  2.1430 1157.56   71.194  0.0000    0.0000  1157.56   71.194  ?       ?      69.669  2.1430 ?              ?        
1 1 1 -4  8  10 o 111.413 1.7198 2959.95   91.351  2882.03   128.199 3040.33   130.205 109.924 2.4458 112.903 2.4185 -2.979050      3.439578 
1 1 1 -4  8  11 f 51.923  2.1495 643.212   53.216  630.004   74.955  656.637   75.565  51.385  3.0590 52.460  3.0207 -1.075378      4.299095 
1 1 1 -4  8  12 o 209.042 2.4670 10414.38  245.691 11018.88  355.558 9861.97   339.891 214.839 3.4707 203.245 3.5070 11.59372       4.934050 
1 1 1 -4  8  13 o 86.856  2.2906 1799.02   94.712  1658.75   131.367 1950.85   136.678 83.333  3.3059 90.379  3.1714 -7.046371      4.581112 
1 1 1 -4  8  14 o 199.568 2.9208 9488.88   261.896 9668.93   456.096 9400.31   319.889 200.842 4.7623 198.294 3.3830 2.548004       5.841646 
1 1 1 -4  8  15 o 166.488 2.6087 6642.62   195.734 6609.99   336.799 6659.27   240.522 166.072 4.2530 166.904 3.0221 -0.8319092     5.217337 
1 1 1 -4  8  16 o 103.875 1.7171 2578.15   85.048  2571.01   119.822 2585.41   120.736 103.730 2.4224 104.019 2.4341 -0.2890320     3.434102 
1 1 1 -4  8  17 o 68.279  1.5874 1114.35   51.682  1110.86   72.910  1117.88   73.271  68.171  2.2429 68.386  2.2469 -0.2149811     3.174738 
1 1 1 -4  8  18 o 190.097 3.3189 8746.49   300.834 8884.46   427.926 8611.67   423.004 191.585 4.6841 188.609 4.7033 2.975739       6.637876 
1 1 1 -4  8  19 o 97.016  1.6946 2256.02   78.393  2241.00   110.297 2271.36   111.439 96.691  2.3922 97.342  2.4008 -0.6509476     3.389182 
1 1 1 -4  8  20 o 56.403  1.6155 763.445   43.434  786.779   61.422  740.107   61.429  57.271  2.2491 55.536  2.3196 1.735313       3.230948 
1 1 1 -4  8  21 o 59.518  1.9256 858.877   52.224  838.113   87.287  870.454   65.177  58.853  3.1103 60.184  2.2711 -1.331261      3.851220 
1 1 1 -4  8  22 o 20.196  2.1942 99.282    21.120  99.674    30.388  98.917    29.374  20.229  3.1504 20.164  3.0549 0.6423378E-01  4.388330 
1 1 1 -4  8  23 o 18.465  2.4570 86.035    21.104  72.703    29.438  100.131   30.270  16.766  3.7733 20.165  3.1479 -3.399652      4.914028 
1 1 1 -4  8  24 o 36.275  2.7589 357.583   44.478  254.519   68.993  430.881   58.183  30.960  4.6733 41.590  2.9338 -10.62953      5.517860 
1 1 1 -4  8  25 o 36.586  2.3834 347.911   41.362  366.616   62.314  333.179   55.301  37.336  3.5000 35.837  3.2361 1.499561       4.766847 
1 1 1 -4  8  26 o 23.371  3.6003 153.307   40.124  0.0000    0.0000  153.307   40.124  ?       ?      23.371  3.6003 ?              ?        
1 1 1 -4  9  1  o 236.539 3.7962 13364.63  428.177 13475.08  608.152 13256.07  602.950 237.508 5.3697 235.570 5.3676 1.937790       7.592417 
1 1 1 -4  9  2  o 298.870 4.5879 21357.15  653.855 21325.57  923.987 21388.82  925.395 298.649 6.4882 299.092 6.4885 -0.4424744     9.175864 
1 1 1 -4  9  3  o 238.874 3.8178 13627.04  434.820 13357.48  609.417 13906.57  620.593 236.467 5.4046 241.280 5.3939 -4.812164      7.635690 
1 1 1 -4  9  4  f 100.530 1.6287 2410.09   78.055  2490.55   111.062 2331.56   109.722 102.188 2.2792 98.872  2.3272 3.316261       3.257431 
1 1 1 -4  9  5  o 144.856 1.9247 5004.91   132.940 5058.12   188.702 4952.49   187.317 145.620 2.7175 144.091 2.7262 1.528717       3.849307 
1 1 1 -4  9  6  o 235.779 3.7793 13263.79  424.708 13785.84  611.301 12776.67  590.496 240.260 5.3357 231.297 5.3538 8.962326       7.558659 
1 1 1 -4  9  7  o 275.791 3.7086 18111.01  458.965 18010.24  560.354 18316.39  800.002 274.701 4.2778 276.882 6.0592 -2.181244      7.417108 
1 1 1 -4  9  8  o 299.856 3.2484 21462.32  464.474 21345.79  654.976 21580.21  658.772 299.038 4.5932 300.675 4.5947 -1.637451      6.496835 
1 1 1 -4  9  9  o 122.799 1.7847 3595.81   104.489 3515.69   146.545 3678.67   149.027 121.408 2.5313 124.190 2.5165 -2.782570      3.569342 
1 1 1 -4  9  10 o 111.921 1.7204 2987.89   91.816  2994.26   129.465 2981.43   130.233 112.041 2.4232 111.800 2.4428 0.2407150      3.440861 
1 1 1 -4  9  11 o 114.554 2.4625 3130.45   134.512 3130.45   134.512 0.0000    0.0000  114.554 2.4625 ?       ?      ?              ?        
1 1 1 -4  9  12 o 90.697  1.6332 1960.61   70.583  1859.93   98.199  2068.22   101.521 88.290  2.3325 93.104  2.2867 -4.814034      3.266398 
1 1 1 -4  9  13 o 160.020 2.0718 6114.89   158.077 6041.55   222.038 6190.28   225.103 159.047 2.9277 160.992 2.9322 -1.945358      4.143556 
1 1 1 -4  9  14 o 106.827 2.4318 2725.06   123.878 2725.06   123.878 0.0000    0.0000  106.827 2.4318 ?       ?      ?              ?        
1 1 1 -4  9  15 o 124.893 1.8346 3725.78   109.243 3651.63   152.986 3802.92   156.046 123.625 2.5952 126.160 2.5939 -2.535057      3.669193 
1 1 1 -4  9  16 o 212.595 3.0897 10958.93  296.588 10549.24  503.732 11176.31  366.932 209.248 5.0484 215.942 3.5634 -6.694351      6.179368 
1 1 1 -4  9  17 f 24.585  2.0690 145.181   24.190  154.798   33.849  135.143   34.582  25.425  2.7920 23.746  3.0541 1.679064       4.137996 
1 1 1 -4  9  18 o 137.201 2.7449 4539.98   179.584 4546.77   254.221 4533.22   253.719 137.303 3.8829 137.099 3.8809 0.2040863      5.489837 
1 1 1 -4  9  19 o 48.551  1.6220 564.477   37.534  545.948   52.124  584.432   54.093  47.725  2.2904 49.378  2.2973 -1.652672      3.244014 
1 1 1 -4  9  20 o 79.540  1.6295 1518.38   61.799  1491.20   86.780  1546.35   88.027  78.817  2.3090 80.263  2.2999 -1.446388      3.259020 
1 1 1 -4  9  21 o 59.071  1.9643 852.523   52.782  808.718   87.849  877.270   66.029  57.750  3.1901 60.393  2.2928 -2.643093      3.928562 
1 1 1 -4  9  22 o 34.735  1.8118 292.300   30.001  299.573   42.366  284.985   42.491  35.176  2.5258 34.293  2.5984 0.8823433      3.623689 
1 1 1 -4  9  23 o 81.061  2.0750 1595.74   75.478  1678.49   132.403 1555.90   91.866  82.192  3.3782 79.930  2.4103 2.261559       4.149917 
1 1 1 -4  9  24 o 18.144  3.1076 101.977   26.911  48.752    51.501  121.967   31.562  14.241  5.4420 22.046  3.0023 -7.805621      6.215254 
1 1 1 -4  9  25 o 24.445  3.6647 160.477   42.718  0.0000    0.0000  160.477   42.718  ?       ?      24.445  3.6647 ?              ?        
1 1 1 -4  9  26 o 12.033  3.4390 43.805    29.941  34.899    54.362  47.682    35.872  11.765  5.1347 12.301  4.5762 -0.5359869     6.878038 
1 1 1 -4  10 1  o 221.696 5.1155 11736.72  540.785 11736.72  540.785 0.0000    0.0000  221.696 5.1155 ?       ?      ?              ?        
1 1 1 -4  10 2  o 185.280 3.1894 8159.92   281.129 8948.31   412.226 7474.43   384.385 193.613 4.4650 176.947 4.5556 16.66631       6.378812 
1 1 1 -4  10 3  o 247.362 3.9224 14602.22  462.666 14602.22  462.666 0.0000    0.0000  247.362 3.9224 ?       ?      ?              ?        
1 1 1 -4  10 4  o 103.986 1.6519 2577.66   81.844  2726.15   117.081 2435.76   114.452 106.913 2.2965 101.058 2.3751 5.855606       3.303782 
1 1 1 -4  10 5  o 96.543  1.6087 2222.81   74.051  2266.40   105.104 2179.83   104.348 97.483  2.2610 95.603  2.2889 1.880226       3.217364 
1 1 1 -4  10 6  o 169.902 2.9978 6884.15   242.771 7167.64   348.467 6616.78   338.413 173.299 4.2168 166.505 4.2623 6.794174       5.995687 
1 1 1 -4  10 7  o 105.542 1.6698 2655.97   84.013  2747.56   119.779 2567.26   117.869 107.333 2.3403 103.751 2.3825 3.582077       3.339618 
1 1 1 -4  10 8  o 295.594 3.2099 20847.04  452.322 21425.49  648.282 20298.30  631.412 299.588 4.5379 291.600 4.5409 7.987305       6.419720 
1 1 1 -4  10 9  o 204.652 2.4120 9987.58   235.300 10330.44  337.365 9662.80   328.348 208.071 3.4002 201.234 3.4218 6.836884       4.823907 
1 1 1 -4  10 10 o 272.738 3.0089 17751.26  391.208 18302.63  560.990 17229.29  545.826 276.859 4.2493 268.617 4.2613 8.241852       6.017861 
1 1 1 -4  10 11 o 327.148 3.5145 25583.96  548.200 25159.81  768.466 26023.47  782.262 324.388 4.9680 329.907 4.9725 -5.519775      7.029001 
1 1 1 -4  10 12 o 150.870 1.9995 5434.41   143.845 5474.46   203.662 5394.54   203.195 151.425 2.8205 150.315 2.8348 1.110397       3.998961 
1 1 1 -4  10 13 o 99.597  1.6779 2365.03   79.617  2232.70   110.546 2507.64   114.762 96.705  2.3972 102.489 2.3482 -5.784164      3.355735 
1 1 1 -4  10 14 o 122.175 1.8138 3564.27   105.650 3489.17   147.846 3642.64   151.029 120.860 2.5653 123.490 2.5648 -2.629425      3.627524 
1 1 1 -4  10 15 o 265.128 2.9693 16859.85  375.358 16597.90  526.110 17131.42  535.693 263.033 4.1945 267.223 4.2040 -4.190338      5.938657 
1 1 1 -4  10 16 o 68.117  2.2442 1109.80   72.834  1070.02   100.505 1153.80   105.697 66.836  3.1535 69.399  3.1939 -2.563332      4.488430 
1 1 1 -4  10 17 o 37.940  1.6985 344.432   30.724  343.540   43.038  345.358   43.875  37.891  2.3820 37.988  2.4220 -0.9781265E-01 3.397048 
1 1 1 -4  10 18 o 55.217  2.2276 733.087   58.651  733.807   83.248  732.378   82.647  55.242  3.1602 55.191  3.1403 0.5087662E-01  4.455182 
1 1 1 -4  10 19 o 40.671  1.6996 396.895   32.961  396.070   46.342  397.739   46.890  40.630  2.3919 40.713  2.4153 -0.8301544E-01 3.399244 
1 1 1 -4  10 20 o 55.116  2.3076 729.600   60.649  0.0000    0.0000  729.600   60.649  ?       ?      55.116  2.3076 ?              ?        
1 1 1 -4  10 21 o 29.553  2.5667 207.740   35.632  181.732   45.823  247.517   56.669  27.296  3.5205 31.811  3.7359 -4.514542      5.133309 
1 1 1 -4  10 22 o 49.507  1.6218 592.570   38.279  583.619   53.498  601.958   54.793  49.127  2.2837 49.887  2.3033 -0.7598648     3.243526 
1 1 1 -4  10 23 o 96.975  2.1544 2321.92   93.974  2350.30   162.426 2307.64   115.215 96.816  3.5182 97.134  2.4875 -0.3177872     4.308764 
1 1 1 -4  10 24 o 22.688  2.7686 142.061   26.244  122.730   47.064  150.785   31.616  20.810  4.8349 24.565  2.6990 -3.755053      5.537272 
1 1 1 -4  10 25 o 9.0908  2.8451 -4.6405   25.443  -28.5305  36.174  18.747    35.792  7.7866  3.6831 10.395  4.3374 -2.608273      5.690135 
1 1 1 -4  10 26 o 19.056  3.0831 117.533   27.371  123.833   36.941  109.864   40.757  20.084  3.9978 18.028  4.6947 2.056269       6.166233 
1 1 1 -4  11 1  o 234.599 3.7727 13141.31  422.012 13321.32  600.938 12966.15  592.774 236.184 5.3358 233.014 5.3349 3.169739       7.545315 
1 1 1 -4  11 2  o 20.472  2.4604 101.061   23.226  124.830   34.260  80.846    31.596  22.875  3.1408 18.069  3.7881 4.806087       4.920813 
1 1 1 -4  11 3  o 239.564 2.7044 13689.06  308.881 13363.46  431.900 14029.94  441.919 236.649 3.8273 242.479 3.8220 -5.829742      5.408884 
1 1 1 -4  11 4  o 145.281 1.9255 5034.27   133.389 5002.06   187.950 5066.95   189.339 144.813 2.7218 145.749 2.7243 -0.9362183     3.850942 
1 1 1 -4  11 5  o 230.971 2.6288 12728.53  289.522 12631.22  407.870 12827.35  411.041 230.081 3.7176 231.860 3.7177 -1.779327      5.257549 
1 1 1 -4  11 6  o 350.759 7.4483 29425.79  1245.80 29425.79  1245.80 0.0000    0.0000  350.759 7.4483 ?       ?      ?              ?        
1 1 1 -4  11 7  o 254.563 3.4789 15519.77  398.885 15616.53  490.261 15330.27  686.079 255.802 4.0192 253.324 5.6796 2.478424       6.957854 
1 1 1 -4  11 8  o 254.115 3.5224 15739.19  405.733 16526.94  508.268 14355.45  673.633 263.133 4.0508 245.097 5.7637 18.03656       7.044808 
1 1 1 -4  11 9  o 153.816 2.0065 5643.43   147.153 5779.98   209.671 5510.89   206.574 155.650 2.8249 151.982 2.8504 3.667145       4.013089 
1 1 1 -4  11 10 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -4  11 11 o 134.230 2.6573 4300.50   170.088 0.0000    0.0000  4300.50   170.088 ?       ?      134.230 2.6573 ?              ?        
1 1 1 -4  11 12 o 129.157 1.8480 3982.99   113.815 3975.99   160.368 3990.08   161.555 129.043 2.6062 129.271 2.6208 -0.2274323     3.696058 
1 1 1 -4  11 13 o 141.698 2.3853 4818.03   152.256 4749.93   261.630 4852.91   187.225 140.869 3.8949 142.527 2.7548 -1.658539      4.770598 
1 1 1 -4  11 14 o 121.025 1.8087 3497.19   104.348 3389.38   145.572 3611.12   149.654 119.107 2.5631 122.942 2.5527 -3.835388      3.617422 
1 1 1 -4  11 15 o 145.451 1.9750 5056.73   136.940 4912.07   190.925 5209.99   196.521 143.310 2.7939 147.592 2.7923 -4.282211      3.950030 
1 1 1 -4  11 16 o 110.649 2.4914 2939.46   131.345 3088.98   186.389 2791.96   185.117 113.462 3.4450 107.837 3.5999 5.624268       4.982722 
1 1 1 -4  11 17 f 184.643 2.2881 8190.10   201.458 8202.58   284.241 8177.50   285.573 184.789 3.2257 184.498 3.2460 0.2913055      4.576202 
1 1 1 -4  11 18 o 83.757  2.3444 1687.52   93.235  1910.39   134.800 1483.13   129.093 89.087  3.1732 78.427  3.4519 10.66000       4.688764 
1 1 1 -4  11 19 o 103.958 1.7380 2595.05   86.143  2577.57   120.519 2613.31   123.172 103.606 2.4395 104.310 2.4763 -0.7046356     3.476064 
1 1 1 -4  11 20 o 143.333 1.9914 4955.36   136.084 4850.90   190.289 5064.71   194.689 141.789 2.8144 144.878 2.8181 -3.088760      3.982800 
1 1 1 -4  11 21 o 37.377  2.6201 359.013   44.345  440.395   59.371  256.326   66.691  42.598  2.9228 32.157  4.3492 10.44118       5.240102 
1 1 1 -4  11 22 o 24.614  2.7709 154.937   29.165  149.044   51.660  157.694   35.335  23.844  4.7106 25.383  2.9193 -1.538948      5.541785 
1 1 1 -4  11 23 o 55.875  2.0454 767.513   51.459  794.555   89.254  754.049   62.980  56.258  3.3270 55.491  2.3801 0.7676697      4.090733 
1 1 1 -4  11 24 o 15.850  2.7811 76.749    21.060  40.395    40.626  90.107    24.627  12.785  4.8459 18.914  2.7304 -6.129671      5.562176 
1 1 1 -4  11 25 o 12.255  4.5695 43.124    35.806  0.0000    0.0000  43.124    35.806  ?       ?      12.255  4.5695 ?              ?        
1 1 1 -4  12 1  o 321.297 4.8887 24615.35  748.027 26133.54  1090.53 23266.32  1027.98 330.629 6.9170 311.965 6.9103 18.66333       9.777339 
1 1 1 -4  12 2  o 276.179 4.2966 18210.98  565.657 18787.39  812.211 17668.09  788.245 280.420 6.0740 271.938 6.0787 8.482056       8.593278 
1 1 1 -4  12 3  o 317.090 3.4069 23990.10  514.989 23349.16  718.371 24667.74  738.661 312.735 4.8172 321.444 4.8190 -8.709045      6.813795 
1 1 1 -4  12 4  o 172.331 2.1364 7083.73   175.555 7003.25   246.843 7166.10   249.727 171.341 3.0212 173.321 3.0216 -1.980682      4.272878 
1 1 1 -4  12 5  o 220.272 2.5368 11577.10  266.451 11617.05  377.354 11537.38  376.286 220.651 3.5864 219.893 3.5886 0.7580719      5.073505 
1 1 1 -4  12 6  o 349.857 5.2614 29266.19  877.463 28458.41  1222.23 30125.32  1260.49 344.880 7.4320 354.834 7.4496 -9.953735      10.52288 
1 1 1 -4  12 7  f 118.599 1.7550 3354.74   99.246  3420.97   141.113 3289.93   139.608 119.758 2.4711 117.441 2.4929 2.316498       3.510100 
1 1 1 -4  12 8  o 352.299 3.7441 29654.80  628.933 30078.07  896.099 29243.88  882.938 354.776 5.2969 349.822 5.2930 4.953705       7.488173 
1 1 1 -4  12 9  o 365.810 3.8731 32002.48  675.594 32195.84  958.336 31811.46  952.557 366.908 5.4775 364.711 5.4772 2.196777       7.746123 
1 1 1 -4  12 10 o 240.709 2.7293 13840.88  313.242 14110.09  446.704 13580.43  439.368 243.012 3.8549 238.406 3.8648 4.606018       5.458663 
1 1 1 -4  12 11 o 173.703 2.1664 7205.53   179.419 7078.03   251.553 7337.56   255.980 172.139 3.0646 175.267 3.0628 -3.127701      4.332726 
1 1 1 -4  12 12 o 93.579  1.6349 2090.68   72.951  2093.99   102.889 2087.33   103.451 93.654  2.3039 93.504  2.3202 0.1498260      3.269724 
1 1 1 -4  12 13 o 73.281  2.2141 1283.81   77.361  1259.02   108.719 1309.24   110.105 72.564  3.1420 73.998  3.1204 -1.434586      4.428179 
1 1 1 -4  12 14 o 126.504 1.8425 3821.92   111.099 3690.72   154.764 3961.41   159.582 124.265 2.6118 128.743 2.5994 -4.477783      3.684919 
1 1 1 -4  12 15 o 133.487 1.8927 4262.51   120.469 4242.86   169.468 4282.58   171.285 133.177 2.6686 133.796 2.6847 -0.6192169     3.785336 
1 1 1 -4  12 16 o 110.777 2.4984 2949.39   131.928 3030.78   186.274 2867.47   186.875 112.324 3.4777 109.230 3.5878 3.094368       4.996709 
1 1 1 -4  12 17 o 115.674 2.1967 3172.83   113.413 3096.69   137.208 3337.04   201.508 113.666 2.5315 117.682 3.5909 -4.016151      4.393486 
1 1 1 -4  12 18 o 126.102 3.7263 3847.05   224.066 3847.05   224.066 0.0000    0.0000  126.102 3.7263 ?       ?      ?              ?        
1 1 1 -4  12 19 o 61.196  2.0213 902.587   54.356  902.850   65.287  901.992   98.127  61.337  2.2322 61.055  3.3704 0.2815781      4.042550 
1 1 1 -4  12 20 o 29.221  2.3954 196.758   29.960  184.155   34.841  232.532   58.698  27.628  2.6446 30.814  3.9948 -3.186296      4.790805 
1 1 1 -4  12 21 o 47.777  2.0563 554.403   42.944  552.967   51.362  557.739   78.280  47.867  2.2502 47.688  3.4424 0.1785851      4.112605 
1 1 1 -4  12 22 o 35.122  2.7867 310.282   46.637  303.491   64.492  317.725   67.522  34.742  3.8929 35.502  3.9885 -0.7596779     5.573433 
1 1 1 -4  12 23 o 12.355  3.3353 27.552    27.434  55.005    44.143  10.276    35.017  14.521  5.1217 10.189  4.2737 4.331548       6.670549 
1 1 1 -4  12 24 o 47.150  2.1852 585.654   45.455  539.629   78.815  608.592   55.641  44.977  3.6748 49.323  2.3657 -4.345650      4.370433 
1 1 1 -4  12 25 o 22.459  4.0756 149.898   42.040  0.0000    0.0000  149.898   42.040  ?       ?      22.459  4.0756 ?              ?        
1 1 1 -4  13 1  o 335.124 5.0831 26673.85  809.396 29516.53  1205.22 24338.49  1092.40 351.271 7.1952 318.977 7.1819 32.29419       10.16614 
1 1 1 -4  13 2  f 150.560 2.7931 5409.78   200.527 5460.08   284.619 5360.21   282.568 151.255 3.9461 149.865 3.9540 1.389984       5.586255 
1 1 1 -4  13 3  o 280.424 4.3429 18771.70  580.729 18771.70  580.729 0.0000    0.0000  280.424 4.3429 ?       ?      ?              ?        
1 1 1 -4  13 4  o 291.134 4.4768 20235.48  621.509 20235.48  621.509 0.0000    0.0000  291.134 4.4768 ?       ?      ?              ?        
1 1 1 -4  13 5  o 330.047 3.5315 26006.60  555.675 25405.00  776.494 26638.07  795.539 326.137 4.9929 333.957 4.9956 -7.820648      7.062974 
1 1 1 -4  13 6  o 438.669 5.6054 46120.14  1105.24 46151.53  1353.96 46057.47  1913.42 439.251 6.4642 438.088 9.1594 1.162506       11.21073 
1 1 1 -4  13 7  o 256.422 2.8608 15695.23  349.759 16008.70  498.911 15392.29  490.466 258.939 4.0406 253.904 4.0510 5.035019       5.721579 
1 1 1 -4  13 8  o 87.400  1.5823 1822.27   65.933  1868.48   93.528  1776.62   92.962  88.502  2.2162 86.298  2.2590 2.203934       3.164600 
1 1 1 -4  13 9  o 266.164 2.9522 16933.24  374.695 16973.62  530.332 16893.00  529.466 266.481 4.1735 265.847 4.1766 0.6340637      5.904428 
1 1 1 -4  13 10 o 122.489 2.5309 3581.81   147.723 3403.89   205.304 3772.82   212.716 119.336 3.6078 125.642 3.5505 -6.305710      5.061826 
1 1 1 -4  13 11 o 145.334 1.9527 5045.25   135.323 5072.79   191.354 5017.70   191.398 145.732 2.7536 144.937 2.7694 0.7948456      3.905335 
1 1 1 -4  13 12 o 121.087 2.5437 3502.07   146.876 0.0000    0.0000  3502.07   146.876 ?       ?      121.087 2.5437 ?              ?        
1 1 1 -4  13 13 o 123.603 2.5727 3658.47   151.629 3710.81   215.262 3606.92   213.618 124.483 3.6264 122.724 3.6503 1.758461       5.145425 
1 1 1 -4  13 14 o 39.259  2.2841 368.287   42.761  0.0000    0.0000  368.287   42.761  ?       ?      39.259  2.2841 ?              ?        
1 1 1 -4  13 15 o 107.510 1.7313 2765.09   88.751  2781.97   124.989 2747.93   126.044 107.843 2.4305 107.176 2.4663 0.6669312      3.462646 
1 1 1 -4  13 16 o 109.394 2.1633 2873.22   105.748 2874.42   128.820 2870.72   185.174 109.558 2.4658 109.230 3.5552 0.3284988      4.326573 
1 1 1 -4  13 17 o 189.885 2.3370 8684.17   211.592 8610.94   297.338 8759.30   301.172 189.078 3.2978 190.692 3.3121 -1.613510      4.673917 
1 1 1 -4  13 18 o 125.139 2.2509 3693.14   126.036 3541.11   152.296 4023.56   224.524 121.377 2.6313 128.900 3.6528 -7.523590      4.501855 
1 1 1 -4  13 19 o 61.954  1.5995 920.838   47.219  892.939   65.293  951.427   68.369  60.974  2.2456 62.933  2.2782 -1.958534      3.198927 
1 1 1 -4  13 20 o 60.276  1.6051 873.843   46.103  842.937   63.833  907.544   66.658  59.165  2.2626 61.386  2.2772 -2.221554      3.210122 
1 1 1 -4  13 21 o 51.733  2.0186 651.492   46.987  656.630   81.212  648.907   57.609  51.693  3.2946 51.773  2.3335 -0.7997131E-01 4.037287 
1 1 1 -4  13 22 o 73.673  1.9451 1325.35   62.103  1360.36   115.266 1311.03   73.718  73.879  3.2719 73.467  2.1042 0.4117279      3.890130 
1 1 1 -4  13 23 o 14.912  3.3667 61.079    27.060  71.320    39.912  52.367    36.814  15.894  4.8350 13.929  4.6864 1.965079       6.733448 
1 1 1 -4  13 24 f 22.396  2.8773 148.489   26.183  123.785   48.950  158.389   30.988  19.880  5.1294 24.912  2.6085 -5.031923      5.754574 
1 1 1 -4  13 25 o 7.9495  3.6689 -8.6837   32.455  0.0000    0.0000  -8.6837   32.455  ?       ?      7.9495  3.6689 ?              ?        
1 1 1 -4  14 1  o 189.983 3.2715 8491.77   294.001 10101.42  446.127 7256.05   390.888 205.666 4.5490 174.300 4.7030 31.36618       6.543045 
1 1 1 -4  14 2  o 335.476 5.0772 26939.97  812.192 26731.42  1144.00 27151.92  1153.29 334.167 7.1793 336.785 7.1813 -2.617676      10.15444 
1 1 1 -4  14 3  o 132.974 2.6103 4218.11   165.518 4218.11   165.518 0.0000    0.0000  132.974 2.6103 ?       ?      ?              ?        
1 1 1 -4  14 4  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -4  14 5  o 417.871 6.1771 41770.59  1230.87 41770.59  1230.87 0.0000    0.0000  417.871 6.1771 ?       ?      ?              ?        
1 1 1 -4  14 6  o 200.130 2.3714 9559.35   226.296 9470.34   318.435 9650.16   321.651 199.188 3.3525 201.070 3.3547 -1.882065      4.742751 
1 1 1 -4  14 7  o 231.593 3.2440 12863.22  338.246 12691.40  582.025 12950.85  415.641 230.322 5.2994 232.864 3.7431 -2.542038      6.488021 
1 1 1 -4  14 8  o 132.793 1.8531 4208.10   117.333 4128.04   164.763 4290.47   167.130 131.511 2.6273 134.074 2.6141 -2.563019      3.706285 
1 1 1 -4  14 9  o 271.955 3.0078 17696.36  390.063 17688.13  551.369 17704.60  551.896 271.892 4.2527 272.018 4.2548 -0.1260986     6.015698 
1 1 1 -4  14 10 o 57.321  2.1229 786.178   57.897  847.855   81.947  724.708   81.810  59.574  2.8847 55.069  3.1154 4.505150       4.245862 
1 1 1 -4  14 11 o 149.055 1.9838 5307.55   140.979 5449.51   200.741 5169.39   198.035 151.024 2.7875 147.087 2.8235 3.936752       3.967629 
1 1 1 -4  14 12 o 126.844 1.8318 3844.27   110.792 3834.43   156.102 3854.26   157.273 126.681 2.5841 127.007 2.5968 -0.3259201     3.663508 
1 1 1 -4  14 13 o 109.037 2.4625 2839.49   127.645 3170.64   185.712 2542.96   175.736 115.059 3.3849 103.015 3.5775 12.04345       4.924993 
1 1 1 -4  14 14 f 54.164  1.5467 700.746   39.936  682.488   55.680  720.090   57.311  53.438  2.1851 54.890  2.1896 -1.452084      3.093388 
1 1 1 -4  14 15 o 102.733 1.7114 2522.99   83.785  2414.43   116.324 2640.03   120.782 100.437 2.4288 105.028 2.4117 -4.590439      3.422759 
1 1 1 -4  14 16 o 69.879  1.5832 1168.41   52.736  1128.77   73.574  1210.30   75.630  68.659  2.2472 71.098  2.2308 -2.438652      3.166419 
1 1 1 -4  14 17 o 37.220  2.4074 332.338   42.727  0.0000    0.0000  332.338   42.727  ?       ?      37.220  2.4074 ?              ?        
1 1 1 -4  14 18 o 30.973  1.8362 230.788   27.112  236.314   38.257  225.212   38.429  31.349  2.5592 30.596  2.6339 0.7529240      3.672474 
1 1 1 -4  14 19 o 63.323  1.5883 963.383   47.945  933.951   66.844  994.569   68.806  62.327  2.2491 64.319  2.2434 -1.992214      3.176692 
1 1 1 -4  14 20 o 90.586  1.6836 1982.17   72.707  1992.92   101.853 1970.99   103.822 90.851  2.3510 90.321  2.4106 0.5301285      3.367224 
1 1 1 -4  14 21 o 42.889  1.9490 443.121   37.302  468.751   66.274  431.236   45.130  43.604  3.1874 42.175  2.2440 1.429817       3.898097 
1 1 1 -4  14 22 f 39.385  2.1001 390.343   36.244  375.143   64.766  397.274   43.732  38.475  3.5302 40.296  2.2759 -1.821625      4.200219 
1 1 1 -4  14 23 f 41.167  2.4216 440.004   47.474  464.261   69.317  418.575   65.154  42.213  3.4436 40.120  3.4056 2.093468       4.843193 
1 1 1 -4  14 24 o 21.210  3.1586 133.189   31.606  174.379   47.430  100.288   42.390  24.699  4.0270 17.721  4.8673 6.978537       6.317208 
1 1 1 -4  15 1  o 123.347 2.5382 3627.98   149.124 3879.82   214.698 3393.24   207.283 127.480 3.5319 119.214 3.6463 8.266708       5.076378 
1 1 1 -4  15 2  o 114.396 2.1144 3117.24   109.049 3105.32   133.817 3140.81   188.151 114.089 2.4597 114.704 3.4399 -0.6159134     4.228842 
1 1 1 -4  15 3  o 103.271 2.3493 2544.27   115.691 2544.27   115.691 0.0000    0.0000  103.271 2.3493 ?       ?      ?              ?        
1 1 1 -4  15 4  o 109.560 2.3944 2863.75   125.094 2863.75   125.094 0.0000    0.0000  109.560 2.3944 ?       ?      ?              ?        
1 1 1 -4  15 5  o 330.318 5.0018 26097.49  787.838 26097.49  787.838 0.0000    0.0000  330.318 5.0018 ?       ?      ?              ?        
1 1 1 -4  15 6  o 292.993 3.1951 20529.79  446.397 20545.56  631.204 20514.01  631.399 293.107 4.5161 292.880 4.5210 0.2261353      6.390166 
1 1 1 -4  15 7  o 193.517 3.2873 8962.63   303.342 9033.31   429.991 8892.61   427.997 194.277 4.6415 192.756 4.6564 1.521240       6.574599 
1 1 1 -4  15 8  o 85.756  1.5745 1754.55   64.366  1695.71   90.128  1815.80   91.954  84.289  2.2424 87.224  2.2108 -2.934868      3.148977 
1 1 1 -4  15 9  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -4  15 10 o 132.944 2.6335 4229.94   166.946 4247.60   236.209 4212.31   235.987 133.222 3.7182 132.666 3.7303 0.5562744      5.266937 
1 1 1 -4  15 11 o 186.547 2.2766 8323.18   202.499 8218.06   284.352 8431.35   288.447 185.353 3.2172 187.742 3.2220 -2.389008      4.553179 
1 1 1 -4  15 12 o 81.029  1.5807 1567.20   61.050  1508.60   85.096  1629.35   87.634  79.469  2.2456 82.589  2.2252 -3.120514      3.161370 
1 1 1 -4  15 13 o 101.885 2.3969 2486.13   116.368 2359.98   161.997 2620.62   167.269 99.212  3.4242 104.559 3.3548 -5.346695      4.793768 
1 1 1 -4  15 14 o 105.630 1.7202 2669.92   86.641  2675.69   121.993 2664.05   123.072 105.747 2.4193 105.513 2.4461 0.2344208      3.440371 
1 1 1 -4  15 15 o 57.599  2.2371 794.075   61.445  0.0000    0.0000  794.075   61.445  ?       ?      57.599  2.2371 ?              ?        
1 1 1 -4  15 16 o 70.631  1.5844 1195.25   53.359  1192.53   74.894  1198.05   76.042  70.552  2.2262 70.710  2.2552 -0.1587677     3.168887 
1 1 1 -4  15 17 f 124.858 1.8551 3747.72   110.445 3757.34   155.434 3737.90   156.963 125.026 2.6071 124.689 2.6399 0.3366013      3.710273 
1 1 1 -4  15 18 o 25.983  1.9208 162.874   23.772  167.783   33.193  157.704   34.061  26.393  2.6374 25.572  2.7932 0.8207455      3.841622 
1 1 1 -4  15 19 o 31.623  1.7496 240.499   26.340  225.091   36.123  257.992   38.491  30.544  2.4802 32.702  2.4683 -2.158060      3.499109 
1 1 1 -4  15 20 o 23.620  2.8079 153.186   27.495  110.608   47.942  174.053   33.563  20.475  4.9622 26.766  2.6296 -6.290232      5.615878 
1 1 1 -4  15 21 o 14.424  3.1117 53.080    21.846  54.453    41.416  52.551    25.714  14.654  4.9705 14.193  3.7450 0.4609976      6.223419 
1 1 1 -4  15 22 o 16.121  2.8237 76.826    22.506  39.058    39.912  94.435    27.252  12.847  4.8176 19.394  2.9468 -6.547132      5.647407 
1 1 1 -4  15 23 o 20.405  2.9296 115.986   26.982  127.793   43.426  108.561   34.437  20.991  4.4752 19.819  3.7819 1.171686       5.859172 
1 1 1 -4  15 24 o 14.781  3.1659 66.326    24.488  45.978    31.497  97.424    38.938  12.225  4.3247 17.336  4.6248 -5.111527      6.331794 
1 1 1 -4  16 1  o 127.108 2.5756 3857.55   155.978 4087.43   223.603 3639.67   217.688 130.798 3.5850 123.418 3.6989 7.380112       5.151172 
1 1 1 -4  16 2  o 193.866 2.3276 8971.66   215.117 9238.75   308.068 8717.51   300.514 196.681 3.2847 191.051 3.2986 5.630219       4.655166 
1 1 1 -4  16 3  o 133.125 1.8544 4229.65   117.709 4296.21   167.380 4164.54   165.568 134.161 2.6163 132.089 2.6286 2.072540       3.708755 
1 1 1 -4  16 4  o 152.162 1.9896 5527.22   144.358 5453.16   203.081 5602.87   205.240 151.132 2.8180 153.193 2.8096 -2.061081      3.979282 
1 1 1 -4  16 5  o 298.409 3.2468 21306.55  461.919 20865.17  645.954 21768.44  660.802 295.248 4.5881 301.570 4.5952 -6.321228      6.493554 
1 1 1 -4  16 6  o 59.253  1.4809 837.829   41.841  841.956   59.402  833.765   58.946  59.398  2.0972 59.108  2.0914 0.2894859      2.961777 
1 1 1 -4  16 7  o 127.802 2.5769 3906.35   157.038 3950.96   222.343 3861.96   221.829 128.532 3.6277 127.073 3.6609 1.459541       5.153852 
1 1 1 -4  16 8  f 56.123  2.0782 751.804   55.616  751.804   55.616  0.0000    0.0000  56.123  2.0782 ?       ?      ?              ?        
1 1 1 -4  16 9  o 234.644 2.6841 13177.92  300.299 12962.01  421.303 13400.91  428.153 232.690 3.7969 236.598 3.7950 -3.907196      5.368287 
1 1 1 -4  16 10 o 74.081  2.1739 1310.13   76.524  1163.56   105.900 1470.30   110.702 69.744  3.1842 78.418  2.9605 -8.673241      4.347828 
1 1 1 -4  16 11 o 59.227  1.5097 837.526   42.612  797.353   59.704  879.237   60.837  57.778  2.1670 60.675  2.1027 -2.897423      3.019482 
1 1 1 -4  16 12 f 53.497  1.5266 684.126   38.929  698.312   54.681  669.546   55.436  54.062  2.1211 52.933  2.1963 1.129215       3.053288 
1 1 1 -4  16 13 o 50.715  1.5495 614.590   37.459  594.904   52.290  635.343   53.689  49.881  2.1984 51.549  2.1841 -1.668400      3.098901 
1 1 1 -4  16 14 o 90.577  1.6398 1963.69   70.824  1951.44   99.552  1976.25   100.780 90.292  2.3122 90.862  2.3260 -0.5701752     3.279677 
1 1 1 -4  16 15 o 53.174  1.5615 677.310   39.583  687.011   55.636  667.364   56.328  53.562  2.1783 52.785  2.2379 0.7778091      3.122984 
1 1 1 -4  16 16 o 96.681  1.6882 2242.01   77.813  2181.15   108.879 2305.55   111.247 95.339  2.3949 98.024  2.3800 -2.685150      3.376399 
1 1 1 -4  16 17 o 28.375  1.8318 193.211   24.739  177.417   34.130  210.694   35.909  27.151  2.6361 29.598  2.5443 -2.446421      3.663625 
1 1 1 -4  16 18 o 104.817 1.7421 2644.22   87.034  2550.64   120.998 2744.55   125.282 102.896 2.4660 106.738 2.4614 -3.841797      3.484240 
1 1 1 -4  16 19 o 77.376  2.0390 1479.42   70.997  1378.16   120.126 1533.78   88.014  75.045  3.3568 79.707  2.3156 -4.662056      4.078059 
1 1 1 -4  16 20 o 69.144  1.9565 1172.33   58.195  1160.92   108.447 1176.94   68.967  68.528  3.3187 69.759  2.0733 -1.230850      3.913064 
1 1 1 -4  16 21 o 19.516  2.6263 94.166    22.510  111.901   40.261  86.101    27.149  20.455  4.2658 18.577  3.0647 1.877560       5.252564 
1 1 1 -4  16 22 o 21.937  2.7855 132.019   25.929  122.647   46.395  136.277   31.269  20.648  4.8026 23.225  2.8234 -2.576832      5.571085 
1 1 1 -4  16 23 o 7.9181  2.5169 -4.4548   18.829  1.4147    32.204  -7.5037   23.210  8.7949  3.8910 7.0413  3.1937 1.753693       5.033845 
1 1 1 -4  16 24 o 9.6817  2.8811 21.022    22.400  22.922    28.670  18.045    35.888  9.6588  3.9407 9.7045  4.2041 -0.4568005E-01 5.762292 
1 1 1 -4  17 1  o 99.871  2.3401 2383.50   111.333 2530.96   158.869 2241.21   156.066 102.911 3.2374 96.831  3.3800 6.079849       4.680254 
1 1 1 -4  17 2  f 125.839 2.5599 3780.99   153.609 3780.99   153.609 0.0000    0.0000  125.839 2.5599 ?       ?      ?              ?        
1 1 1 -4  17 3  o 96.044  1.6203 2201.56   74.193  2142.62   104.283 2261.98   105.579 94.741  2.3083 97.346  2.2745 -2.604752      3.240584 
1 1 1 -4  17 4  f 88.992  2.2331 1890.39   94.762  1890.39   94.762  0.0000    0.0000  88.992  2.2331 ?       ?      ?              ?        
1 1 1 -4  17 5  o 146.975 2.7597 5159.85   193.413 5159.85   193.413 0.0000    0.0000  146.975 2.7597 ?       ?      ?              ?        
1 1 1 -4  17 6  o 201.675 2.3916 9725.78   229.996 9726.93   325.074 9724.63   325.453 201.687 3.3800 201.663 3.3844 0.2461243E-01  4.783183 
1 1 1 -4  17 7  o 119.326 2.5030 3400.97   142.283 3205.07   197.127 3614.01   205.576 115.741 3.5717 122.910 3.5075 -7.169800      5.006000 
1 1 1 -4  17 8  o 122.245 1.7878 3569.09   104.202 3499.48   146.221 3640.93   148.534 121.034 2.5335 123.457 2.5231 -2.422852      3.575529 
1 1 1 -4  17 9  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -4  17 10 o 49.125  1.8440 575.547   40.878  572.674   50.202  581.201   70.420  48.965  2.1501 49.286  2.9964 -0.3209763     3.687959 
1 1 1 -4  17 11 o 137.915 1.9131 4548.83   125.789 4427.95   175.947 4675.21   179.904 136.041 2.7123 139.790 2.6989 -3.749115      3.826256 
1 1 1 -4  17 12 o 101.225 1.6826 2451.30   81.207  2501.87   114.857 2400.76   114.830 102.273 2.3551 100.178 2.4038 2.094704       3.365268 
1 1 1 -4  17 13 o 42.196  1.5561 425.842   31.302  413.183   43.873  438.967   44.674  41.556  2.2140 42.835  2.1871 -1.278843      3.112121 
1 1 1 -4  17 14 o 20.626  2.0557 102.993   19.388  79.093    26.364  131.138   28.610  17.867  3.2126 23.384  2.5657 -5.517693      4.111422 
1 1 1 -4  17 15 o 33.032  1.6961 261.800   26.709  263.984   37.460  259.542   38.094  33.175  2.3680 32.889  2.4289 0.2854195      3.392179 
1 1 1 -4  17 16 o 99.995  1.7027 2400.99   81.173  2370.76   113.453 2432.69   116.189 99.354  2.3947 100.635 2.4212 -1.281105      3.405402 
1 1 1 -4  17 17 o 43.883  1.5990 461.275   33.395  424.893   45.858  502.356   48.729  42.043  2.2874 45.723  2.2350 -3.680511      3.198006 
1 1 1 -4  17 18 o 81.346  2.0544 1631.69   74.995  1522.73   127.684 1689.07   92.663  78.986  3.3900 83.705  2.3215 -4.718346      4.108733 
1 1 1 -4  17 19 o 97.822  2.1424 2356.63   94.321  2294.01   161.392 2389.11   116.237 96.397  3.5110 99.246  2.4561 -2.848190      4.284840 
1 1 1 -4  17 20 o 24.310  2.9358 145.923   34.032  0.0000    0.0000  145.923   34.032  ?       ?      24.310  2.9358 ?              ?        
1 1 1 -4  17 21 o 64.268  1.9703 1043.45   54.605  1001.18   100.138 1061.33   65.142  62.681  3.3503 65.856  2.0744 -3.175709      3.940508 
1 1 1 -4  17 22 o 32.099  2.4081 295.416   30.999  218.005   57.517  327.107   36.801  27.914  4.3212 36.285  2.1269 -8.371450      4.816259 
1 1 1 -4  17 23 o 18.961  3.3093 134.408   35.827  180.299   44.239  46.949    61.072  25.192  3.6826 12.729  5.4994 12.46278       6.618559 
1 1 1 -4  18 1  o 31.695  2.3874 242.462   34.175  149.270   46.430  352.647   50.486  24.971  3.8993 38.420  2.7557 -13.44905      4.774809 
1 1 1 -4  18 2  o 117.093 2.4783 3274.31   138.380 3274.31   138.380 0.0000    0.0000  117.093 2.4783 ?       ?      ?              ?        
1 1 1 -4  18 3  o 40.601  2.0612 393.476   39.906  393.476   39.906  0.0000    0.0000  40.601  2.0612 ?       ?      ?              ?        
1 1 1 -4  18 4  o 111.205 1.7102 2950.83   90.619  2793.34   126.358 3117.61   130.031 108.150 2.4501 114.260 2.3865 -6.109863      3.420342 
1 1 1 -4  18 5  o 116.035 1.7398 3215.75   96.261  3222.33   135.799 3209.10   136.472 116.155 2.4518 115.914 2.4690 0.2400818      3.479540 
1 1 1 -4  18 6  o 70.672  1.5032 1192.46   50.657  1190.74   71.491  1194.19   71.790  70.621  2.1229 70.723  2.1287 -0.1019363     3.006383 
1 1 1 -4  18 7  o 60.687  2.0957 879.385   60.647  0.0000    0.0000  879.385   60.647  ?       ?      60.687  2.0957 ?              ?        
1 1 1 -4  18 8  o 70.343  1.5172 1181.73   50.889  1191.91   72.132  1171.65   71.806  70.645  2.1412 70.041  2.1499 0.6035233      3.034325 
1 1 1 -4  18 9  o 78.621  2.1985 1476.77   82.421  0.0000    0.0000  1476.77   82.421  ?       ?      78.621  2.1985 ?              ?        
1 1 1 -4  18 10 o 143.842 2.7668 4951.92   189.775 0.0000    0.0000  4951.92   189.775 ?       ?      143.842 2.7668 ?              ?        
1 1 1 -4  18 11 o 63.621  2.1642 967.731   65.656  0.0000    0.0000  967.731   65.656  ?       ?      63.621  2.1642 ?              ?        
1 1 1 -4  18 12 o 66.444  1.5349 1056.26   48.627  1067.29   68.571  1045.10   68.969  66.795  2.1529 66.093  2.1883 0.7015839      3.069791 
1 1 1 -4  18 13 o 65.580  1.5417 1029.48   48.208  1015.06   67.658  1044.35   68.707  65.114  2.1790 66.046  2.1816 -0.9326935     3.083419 
1 1 1 -4  18 14 o 88.056  1.6304 1858.41   68.449  1817.78   95.857  1900.69   97.774  87.073  2.3086 89.038  2.3028 -1.964806      3.260807 
1 1 1 -4  18 15 f 68.649  1.9293 1156.33   59.912  1059.56   99.938  1210.62   74.854  66.255  3.1632 71.043  2.2096 -4.788177      3.858519 
1 1 1 -4  18 16 o 43.747  1.6016 459.606   33.380  456.157   46.133  463.396   48.357  43.582  2.2199 43.913  2.3093 -0.3313751     3.203259 
1 1 1 -4  18 17 o 62.536  1.9769 955.750   55.385  917.169   95.394  975.369   68.025  61.412  3.2575 63.660  2.2409 -2.247993      3.953859 
1 1 1 -4  18 18 f 31.809  2.1420 239.796   31.132  271.661   53.444  223.429   38.301  33.276  3.3681 30.342  2.6472 2.934404       4.283911 
1 1 1 -4  18 19 o 34.658  2.1639 291.629   33.772  309.511   58.950  282.893   41.203  35.261  3.5060 34.055  2.5373 1.206009       4.327828 
1 1 1 -4  18 20 f 51.420  2.9837 659.538   73.158  0.0000    0.0000  659.538   73.158  ?       ?      51.420  2.9837 ?              ?        
1 1 1 -4  18 21 o 25.790  2.6663 185.444   27.764  157.035   51.059  197.370   33.082  23.460  4.7275 28.120  2.4671 -4.659637      5.332547 
1 1 1 -4  18 22 o 44.928  2.2327 561.463   43.909  452.296   73.286  622.596   54.843  40.281  3.8154 49.574  2.3200 -9.292988      4.465360 
1 1 1 -4  18 23 o 16.074  3.7075 89.846    29.274  81.134    33.162  120.596   62.304  15.758  4.2955 16.390  6.0441 -0.6322813     7.415068 
1 1 1 -4  19 1  o 102.000 2.3665 2484.40   114.940 2309.94   158.879 2675.98   166.487 98.246  3.3913 105.754 3.3014 -7.508438      4.732924 
1 1 1 -4  19 2  o 207.006 3.0018 10291.19  279.407 10321.58  342.624 10230.86  482.760 207.664 3.4600 206.349 4.9062 1.314987       6.003550 
1 1 1 -4  19 3  o 110.454 2.4097 2914.33   126.920 2914.33   126.920 0.0000    0.0000  110.454 2.4097 ?       ?      ?              ?        
1 1 1 -4  19 4  o 222.510 3.6418 11857.12  386.413 11857.12  386.413 0.0000    0.0000  222.510 3.6418 ?       ?      ?              ?        
1 1 1 -4  19 5  f 83.558  2.1875 1667.49   87.160  1667.49   87.160  0.0000    0.0000  83.558  2.1875 ?       ?      ?              ?        
1 1 1 -4  19 6  o 62.215  2.0989 924.406   62.269  924.406   62.269  0.0000    0.0000  62.215  2.0989 ?       ?      ?              ?        
1 1 1 -4  19 7  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -4  19 8  o 175.274 3.1048 7391.00   259.496 7388.05   366.494 7393.96   367.475 175.241 4.3858 175.308 4.3959 -0.6651306E-01 6.209583 
1 1 1 -4  19 9  o 80.026  1.5558 1530.95   59.369  1542.07   83.881  1519.79   84.040  80.318  2.1901 79.734  2.2104 0.5844650      3.111641 
1 1 1 -4  19 10 o 50.481  1.4983 608.845   36.046  580.093   50.287  639.231   51.696  49.255  2.1411 51.707  2.0966 -2.452797      2.996678 
1 1 1 -4  19 11 o 29.768  1.6221 212.128   23.021  216.139   32.512  208.094   32.601  30.051  2.2688 29.484  2.3188 0.5671329      3.244135 
1 1 1 -4  19 12 o 60.302  1.5248 870.405   43.840  860.583   61.388  880.628   62.627  59.956  2.1472 60.649  2.1655 -0.6921272     3.049561 
1 1 1 -4  19 13 o 101.929 1.6982 2491.66   82.535  2461.60   115.783 2522.72   117.685 101.305 2.3968 102.553 2.4065 -1.247498      3.396466 
1 1 1 -4  19 14 o 65.890  1.8975 1033.95   56.597  1076.77   97.525  1012.20   69.497  66.822  3.0606 64.958  2.2437 1.864799       3.794921 
1 1 1 -4  19 15 o 29.530  2.4144 212.551   33.607  220.063   44.775  202.859   50.859  30.172  3.1121 28.888  3.6921 1.283875       4.828708 
1 1 1 -4  19 16 o 63.142  1.9339 946.556   55.095  1014.71   96.181  913.269   67.216  64.680  3.1185 61.604  2.2881 3.075768       3.867857 
1 1 1 -4  19 17 o 68.827  1.9722 1144.29   61.045  1167.77   105.998 1132.64   74.672  69.149  3.2146 68.504  2.2859 0.6450348      3.944495 
1 1 1 -4  19 18 o 103.948 2.0933 2685.11   92.237  2566.13   174.245 2731.43   108.719 101.648 3.5948 106.248 2.1459 -4.599594      4.186599 
1 1 1 -4  19 19 o 51.266  2.0296 661.132   46.665  615.114   79.257  685.550   57.733  49.537  3.3553 52.995  2.2846 -3.457996      4.059186 
1 1 1 -4  19 20 o 18.134  5.1526 95.415    46.651  0.0000    0.0000  95.415    46.651  ?       ?      18.134  5.1526 ?              ?        
1 1 1 -4  19 21 o 25.757  2.3486 172.395   26.361  182.538   48.398  168.117   31.432  25.776  3.9375 25.738  2.5611 0.3842735E-01  4.697151 
1 1 1 -4  19 22 o 20.093  3.2663 130.536   30.628  116.863   46.130  141.316   40.960  18.519  5.0737 21.667  4.1149 -3.147268      6.532638 
1 1 1 -4  20 1  o 26.474  2.4949 165.780   29.397  108.916   38.545  244.853   45.453  20.960  4.0024 31.987  2.9799 -11.02726      4.989894 
1 1 1 -4  20 2  o 85.651  2.2231 1755.89   90.778  1742.49   126.895 1769.92   129.917 85.319  3.1190 85.982  3.1687 -0.6634140     4.446191 
1 1 1 -4  20 3  o 43.203  2.0531 445.789   42.297  445.789   42.297  0.0000    0.0000  43.203  2.0531 ?       ?      ?              ?        
1 1 1 -4  20 4  o 136.817 1.8839 4475.56   122.889 4593.59   175.174 4361.19   172.440 138.595 2.6506 135.039 2.6779 3.555634       3.767865 
1 1 1 -4  20 5  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -4  20 6  o 180.579 3.1463 7812.43   270.924 7812.43   270.924 0.0000    0.0000  180.579 3.1463 ?       ?      ?              ?        
1 1 1 -4  20 7  o 103.699 2.3518 2571.52   116.295 2571.52   116.295 0.0000    0.0000  103.699 2.3518 ?       ?      ?              ?        
1 1 1 -4  20 8  o 85.868  2.2501 1767.13   92.055  1665.92   128.258 1874.66   132.201 83.327  3.2279 88.410  3.1358 -5.082047      4.500299 
1 1 1 -4  20 9  o 30.957  1.9609 231.139   27.007  225.652   47.414  233.775   32.859  30.653  3.2438 31.261  2.2043 -0.6073380     3.921859 
1 1 1 -4  20 10 o 61.163  1.5085 895.347   43.983  920.070   62.165  870.567   62.238  62.012  2.1023 60.314  2.1640 1.697586       3.017028 
1 1 1 -4  20 11 o 108.938 1.7243 2844.41   89.561  2793.22   125.620 2897.33   127.723 107.941 2.4406 109.935 2.4364 -1.994232      3.448545 
1 1 1 -4  20 12 o 42.424  1.5309 430.954   30.957  415.263   43.164  447.573   44.423  41.629  2.1745 43.220  2.1555 -1.591080      3.061766 
1 1 1 -4  20 13 o 102.363 1.6971 2515.70   82.833  2501.15   116.406 2530.63   117.897 102.065 2.3917 102.660 2.4083 -0.5947418     3.394196 
1 1 1 -4  20 14 f 16.356  3.1241 66.205    25.660  91.570    37.540  43.963    35.154  18.996  4.2505 13.716  4.5797 5.280643       6.248207 
1 1 1 -4  20 15 o 25.743  4.0148 162.415   49.283  0.0000    0.0000  162.415   49.283  ?       ?      25.743  4.0148 ?              ?        
1 1 1 -4  20 16 o 43.986  2.0055 477.377   37.685  451.483   70.245  487.841   44.654  42.955  3.4295 45.017  2.0802 -2.061989      4.011048 
1 1 1 -4  20 17 o 65.199  2.0287 1015.32   62.043  1167.45   99.166  917.463   79.531  69.042  3.0121 61.356  2.7183 7.685703       4.057338 
1 1 1 -4  20 18 o 71.018  1.9655 1246.82   59.950  1226.53   111.703 1255.03   71.050  70.120  3.3407 71.915  2.0719 -1.795120      3.931022 
1 1 1 -4  20 19 o 55.310  2.2850 773.891   60.222  782.961   87.046  765.564   83.404  55.567  3.2851 55.053  3.1771 0.5142975      4.570090 
1 1 1 -4  20 20 o 27.915  2.7481 207.874   36.407  231.519   54.779  189.165   48.726  29.295  3.9215 26.535  3.8509 2.759747       5.496109 
1 1 1 -4  20 21 o 14.554  3.2499 67.672    25.596  55.591    41.347  75.179    32.592  13.350  4.9237 15.757  4.2431 -2.406869      6.499716 
1 1 1 -4  21 1  f 110.213 2.4406 2915.40   128.182 3051.97   181.975 2780.90   180.587 112.789 3.3835 107.637 3.5184 5.152481       4.881285 
1 1 1 -4  21 2  o 110.645 3.4617 2937.69   182.644 0.0000    0.0000  2937.69   182.644 ?       ?      110.645 3.4617 ?              ?        
1 1 1 -4  21 3  o 113.439 2.1156 3050.50   107.783 3179.73   188.848 2988.06   131.262 115.113 3.4404 111.764 2.4629 3.348648       4.231105 
1 1 1 -4  21 4  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -4  21 5  o 112.631 1.7224 3033.97   92.459  3169.51   132.109 2903.82   129.447 115.100 2.4070 110.161 2.4642 4.938805       3.444700 
1 1 1 -4  21 6  o 43.480  1.4480 451.951   30.022  451.290   42.472  452.611   42.444  43.448  2.0500 43.512  2.0456 -0.6378174E-01 2.896016 
1 1 1 -4  21 7  o 48.563  1.4625 564.326   33.838  590.367   47.793  538.153   47.914  49.690  2.0170 47.435  2.1183 2.255108       2.924980 
1 1 1 -4  21 8  o 97.291  1.6397 2266.11   76.040  2350.88   108.099 2183.08   106.984 99.097  2.2876 95.485  2.3496 3.612564       3.279306 
1 1 1 -4  21 9  o 20.529  1.7751 101.054   17.370  102.177   24.342  99.889    24.795  20.647  2.4725 20.411  2.5476 0.2357750      3.550102 
1 1 1 -4  21 10 o 52.476  1.4869 659.536   37.201  668.702   52.389  650.214   52.835  52.847  2.0789 52.106  2.1264 0.7407417      2.973830 
1 1 1 -4  21 11 o 31.647  1.6022 239.253   24.051  206.737   33.010  276.046   35.114  29.356  2.3581 33.937  2.1698 -4.581739      3.204484 
1 1 1 -4  21 12 o 57.159  1.5171 783.551   41.345  791.680   58.244  775.295   58.700  57.461  2.1257 56.857  2.1651 0.6037178      3.034140 
1 1 1 -4  21 13 o 30.679  2.0566 229.281   28.425  220.478   48.461  233.898   35.096  30.163  3.3693 31.196  2.3593 -1.033039      4.113197 
1 1 1 -4  21 14 o 26.221  2.5927 168.248   32.305  159.857   46.900  175.823   44.562  25.567  3.8469 26.875  3.4772 -1.308096      5.185481 
1 1 1 -4  21 15 f 29.531  3.2854 212.846   46.264  0.0000    0.0000  212.846   46.264  ?       ?      29.531  3.2854 ?              ?        
1 1 1 -4  21 16 o 75.105  2.1186 1396.14   73.810  1301.40   116.489 1459.69   95.407  72.707  3.3599 77.504  2.5815 -4.796982      4.237127 
1 1 1 -4  21 17 o 80.390  2.0296 1585.51   73.339  1604.44   127.009 1576.04   89.828  80.330  3.3157 80.449  2.3416 -0.1182632     4.059162 
1 1 1 -4  21 18 o 33.612  2.4681 284.794   39.323  331.451   58.295  245.837   53.267  36.184  3.3786 31.041  3.5987 5.142937       4.936162 
1 1 1 -4  21 19 o 60.073  2.3307 932.110   66.712  939.097   96.375  925.682   92.437  60.203  3.3571 59.944  3.2339 0.2588577      4.661338 
1 1 1 -4  21 20 o 13.053  2.8881 47.648    18.616  53.055    35.520  45.601    21.859  13.349  4.6014 12.757  3.4916 0.5917196      5.776139 
1 1 1 -4  21 21 o 12.784  3.3647 54.700    27.370  55.257    40.760  54.242    36.935  12.792  4.8526 12.776  4.6624 0.1576519E-01  6.729435 
1 1 1 -4  22 1  o 108.082 2.4631 2800.74   125.977 3306.58   183.732 2351.95   173.062 117.316 3.2843 98.849  3.6715 18.46758       4.926150 
1 1 1 -4  22 2  o 28.693  2.2063 200.211   29.556  212.327   38.798  183.456   45.624  29.764  2.7336 27.623  3.4638 2.141178       4.412527 
1 1 1 -4  22 3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -4  22 4  o 131.285 3.6869 4150.30   230.814 4150.30   230.814 0.0000    0.0000  131.285 3.6869 ?       ?      ?              ?        
1 1 1 -4  22 5  o 120.823 2.1825 3536.29   119.086 3409.75   202.293 3603.39   147.316 119.008 3.5647 122.638 2.5191 -3.629791      4.364973 
1 1 1 -4  22 6  o 78.390  3.0090 1476.00   112.475 1476.00   112.475 0.0000    0.0000  78.390  3.0090 ?       ?      ?              ?        
1 1 1 -4  22 7  o 28.349  1.7335 185.473   22.855  225.551   37.778  162.337   28.703  30.666  2.5834 26.032  2.3123 4.634670       3.467091 
1 1 1 -4  22 8  f 67.145  2.1358 1079.68   68.384  0.0000    0.0000  1079.68   68.384  ?       ?      67.145  2.1358 ?              ?        
1 1 1 -4  22 9  o 37.693  2.2589 344.284   40.371  310.401   58.051  376.019   56.181  35.861  3.3948 39.525  2.9808 -3.664043      4.517716 
1 1 1 -4  22 10 o 71.216  1.5362 1216.34   52.153  1238.74   73.328  1193.40   74.191  71.885  2.1392 70.546  2.2055 1.339691       3.072495 
1 1 1 -4  22 11 o 30.623  2.1186 238.473   28.223  193.876   48.825  260.852   34.586  28.273  3.6215 32.972  2.1998 -4.698753      4.237228 
1 1 1 -4  22 12 o 72.181  1.9463 1269.59   62.882  1216.99   108.505 1296.19   77.161  70.897  3.2095 73.465  2.2026 -2.567772      3.892608 
1 1 1 -4  22 13 f 61.060  1.9345 910.378   52.786  872.657   91.345  929.290   64.679  59.954  3.1951 62.167  2.1818 -2.212997      3.868999 
1 1 1 -4  22 14 o 85.917  2.3463 1802.12   95.951  1659.13   133.939 1952.87   137.521 82.360  3.4104 89.474  3.2232 -7.114189      4.692577 
1 1 1 -4  22 15 o 28.353  2.7072 201.191   36.167  188.068   54.339  211.629   48.461  27.415  4.1567 29.292  3.4694 -1.877003      5.414332 
1 1 1 -4  22 16 f 45.040  2.0334 502.000   39.471  490.853   73.014  506.603   46.918  44.383  3.4499 45.696  2.1532 -1.312477      4.066711 
1 1 1 -4  22 17 o 14.263  2.9452 56.178    20.297  40.767    40.704  61.279    23.416  13.181  4.8805 15.345  3.2983 -2.164223      5.890472 
1 1 1 -4  22 18 o 12.403  2.8911 42.802    21.019  9.0021    40.831  54.989    24.517  10.533  4.5232 14.273  3.6021 -3.740208      5.782244 
1 1 1 -4  22 19 o 12.036  2.9869 40.184    22.794  12.982    38.649  54.691    28.225  10.271  4.4055 13.800  4.0345 -3.528859      5.973741 
1 1 1 -4  22 20 o 15.066  3.2223 70.474    26.714  108.808   40.251  40.298    35.713  18.425  4.5965 11.708  4.5172 6.717168       6.444566 
1 1 1 -4  23 1  o 67.968  2.9352 1110.11   95.131  1110.11   95.131  0.0000    0.0000  67.968  2.9352 ?       ?      ?              ?        
1 1 1 -4  23 2  f 22.277  2.3135 115.244   24.117  97.444    30.740  143.737   38.893  20.123  3.2035 24.430  3.3386 -4.307156      4.626966 
1 1 1 -4  23 3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -4  23 4  o 75.881  1.5318 1378.83   55.420  1375.37   77.790  1382.41   78.976  75.787  2.1525 75.976  2.1799 -0.1895142     3.063553 
1 1 1 -4  23 5  o 73.884  2.1269 1307.25   74.933  1307.25   74.933  0.0000    0.0000  73.884  2.1269 ?       ?      ?              ?        
1 1 1 -4  23 6  o 148.687 2.7941 5313.45   198.106 5313.45   198.106 0.0000    0.0000  148.687 2.7941 ?       ?      ?              ?        
1 1 1 -4  23 7  o 89.724  1.9751 1925.30   79.268  1966.35   139.270 1905.63   96.408  90.297  3.2344 89.150  2.2678 1.147453       3.950274 
1 1 1 -4  23 8  o 25.103  3.6031 152.552   43.130  152.552   43.130  0.0000    0.0000  25.103  3.6031 ?       ?      ?              ?        
1 1 1 -4  23 9  o 82.216  3.2207 1632.99   126.267 0.0000    0.0000  1632.99   126.267 ?       ?      82.216  3.2207 ?              ?        
1 1 1 -4  23 10 o 108.548 2.4773 2857.92   128.223 2823.11   180.793 2893.16   181.883 107.877 3.5146 109.219 3.4923 -1.342133      4.954635 
1 1 1 -4  23 11 o 91.822  1.9178 2003.76   73.898  2098.47   145.583 1970.89   85.769  93.012  3.2824 90.632  1.9846 2.380180       3.835682 
1 1 1 -4  23 12 o 32.895  1.9855 254.043   29.353  285.213   52.149  239.588   35.513  34.257  3.1924 31.533  2.3618 2.723522       3.971069 
1 1 1 -4  23 13 f 57.441  1.8540 796.808   45.195  804.730   86.647  793.847   52.972  57.430  3.1640 57.452  1.9335 -0.2233505E-01 3.708012 
1 1 1 -4  23 14 o 45.046  1.9793 493.737   39.587  498.340   70.206  491.591   47.933  45.014  3.2707 45.078  2.2299 -0.6404114E-01 3.958539 
1 1 1 -4  23 15 o 45.749  1.8442 495.971   36.669  551.534   69.082  474.175   43.267  47.256  3.0656 44.242  2.0509 3.014221       3.688398 
1 1 1 -4  23 16 o 37.054  2.0110 321.334   32.023  387.319   62.435  297.780   37.303  39.210  3.3393 34.898  2.2416 4.311829       4.021905 
1 1 1 -4  23 17 o 21.406  2.5361 113.542   23.155  138.512   43.564  103.711   27.336  22.509  4.2137 20.304  2.8234 2.204659       5.072126 
1 1 1 -4  23 18 o 27.237  2.2555 193.130   25.852  195.895   49.604  192.099   30.291  26.782  3.8841 27.691  2.2940 -0.9087505     4.510952 
1 1 1 -4  23 19 o 23.391  4.4680 167.494   48.018  167.494   48.018  0.0000    0.0000  23.391  4.4680 ?       ?      ?              ?        
1 1 1 -4  24 1  o 69.862  1.7150 1149.52   49.145  1129.03   56.339  1214.74   100.513 68.699  1.7198 71.025  2.9678 -2.325928      3.430068 
1 1 1 -4  24 2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -4  24 3  o 72.179  2.1886 1255.90   75.311  1229.25   106.747 1282.31   106.265 71.407  3.1350 72.952  3.0547 -1.545021      4.377154 
1 1 1 -4  24 4  o 65.245  2.1627 1026.40   67.231  978.575   95.013  1074.35   95.144  63.706  3.1277 66.783  2.9877 -3.077606      4.325350 
1 1 1 -4  24 5  o 67.423  2.1605 1095.94   69.451  1121.02   98.491  1071.13   97.948  68.197  3.0286 66.650  3.0819 1.547699       4.320968 
1 1 1 -4  24 6  o 55.789  2.1149 749.918   56.197  801.428   80.499  700.949   78.488  57.670  2.9273 53.909  3.0533 3.761230       4.229801 
1 1 1 -4  24 7  o 81.590  1.8811 1528.21   68.706  1816.03   124.373 1401.80   82.425  86.759  3.0063 76.420  2.2619 10.33888       3.762149 
1 1 1 -4  24 8  o 44.975  1.8495 461.460   38.198  583.706   65.723  399.105   46.939  49.205  2.8011 40.745  2.4159 8.460419       3.699014 
1 1 1 -4  24 9  o 73.622  2.3013 1303.05   80.791  0.0000    0.0000  1303.05   80.791  ?       ?      73.622  2.3013 ?              ?        
1 1 1 -4  24 10 o 30.820  1.9979 226.112   27.359  239.613   49.079  220.026   32.954  31.403  3.2776 30.238  2.2855 1.164820       3.995729 
1 1 1 -4  24 11 o 32.976  2.0940 273.710   28.621  243.735   54.983  284.850   33.520  31.536  3.6562 34.415  2.0425 -2.878841      4.188087 
1 1 1 -4  24 12 o 71.778  1.8280 1224.97   55.195  1301.07   108.608 1198.48   64.088  72.980  3.1209 70.577  1.9043 2.403252       3.655986 
1 1 1 -4  24 13 o 26.874  2.2706 181.293   25.653  169.798   48.780  185.687   30.160  26.066  3.9245 27.682  2.2848 -1.616034      4.541162 
1 1 1 -4  24 14 o 66.531  1.9962 1109.39   58.929  1028.56   102.114 1149.75   72.157  64.278  3.3315 68.784  2.1999 -4.506004      3.992317 
1 1 1 -4  24 15 o 15.395  2.8159 63.690    19.761  59.797    36.201  65.343    23.585  14.910  4.6172 15.880  3.2247 -0.9706068     5.631808 
1 1 1 -4  24 16 o 43.847  1.9043 462.664   35.536  524.318   69.389  440.746   41.373  45.308  3.2117 42.386  2.0470 2.922245       3.808521 
1 1 1 -4  24 17 o 28.955  2.0572 201.677   25.987  252.941   49.616  182.299   30.505  30.965  3.3602 26.945  2.3742 4.020166       4.114380 
1 1 1 -4  24 18 o 16.187  2.8334 74.135    20.421  88.839    37.302  67.842    24.403  16.846  4.5407 15.529  3.3905 1.316976       5.666891 
1 1 1 -4  24 19 o 11.623  3.2078 44.201    26.388  27.578    44.994  52.916    32.579  10.684  4.6668 12.563  4.4024 -1.879193      6.415634 
1 1 1 -4  25 1  f 58.943  1.7723 809.026   46.413  766.000   55.579  908.167   84.368  56.517  2.0623 61.370  2.8830 -4.852551      3.544667 
1 1 1 -4  25 2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -4  25 3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -4  25 4  o 61.107  3.0493 901.871   88.852  901.871   88.852  0.0000    0.0000  61.107  3.0493 ?       ?      ?              ?        
1 1 1 -4  25 5  o 61.951  3.0385 927.329   89.762  927.329   89.762  0.0000    0.0000  61.951  3.0385 ?       ?      ?              ?        
1 1 1 -4  25 6  o 21.455  2.6735 114.121   26.690  109.613   38.718  118.202   36.842  20.850  4.0403 22.060  3.5024 -1.210051      5.347049 
1 1 1 -4  25 7  o 119.257 2.5607 3464.02   145.544 3613.43   207.016 3317.99   204.665 121.840 3.5631 116.674 3.6786 5.165871       5.121367 
1 1 1 -4  25 8  o 67.602  1.7887 1097.04   49.529  1112.45   100.402 1092.08   56.940  67.716  3.1093 67.487  1.7693 0.2290878      3.577487 
1 1 1 -4  25 9  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -4  25 10 o 44.030  2.2000 470.824   46.092  510.882   67.735  436.279   62.900  45.769  3.1036 42.291  3.1191 3.478313       4.400078 
1 1 1 -4  25 11 o 56.248  1.8982 757.828   47.524  803.010   84.920  737.225   57.344  57.258  3.1102 55.238  2.1771 2.019714       3.796460 
1 1 1 -4  25 12 o 42.824  1.8597 444.948   33.736  453.510   64.932  441.782   39.484  42.876  3.1758 42.771  1.9359 0.1054115      3.719374 
1 1 1 -4  25 13 o 52.342  1.8364 665.147   40.956  687.730   78.327  656.649   48.047  52.620  3.1216 52.063  1.9353 0.5563469      3.672867 
1 1 1 -4  25 14 o 15.534  2.7797 55.540    18.678  89.087    37.294  44.309    21.579  18.083  4.3730 12.985  3.4328 5.097790       5.559404 
1 1 1 -4  25 15 o 42.384  2.2929 459.163   46.274  492.277   67.434  429.692   63.615  43.839  3.2258 40.928  3.2596 2.911247       4.585875 
1 1 1 -4  25 16 o 16.090  2.8905 61.893    20.097  107.286   40.615  47.175    23.127  19.130  4.5235 13.049  3.5997 6.080960       5.780959 
1 1 1 -4  25 17 o 21.398  2.3414 108.723   21.390  164.725   43.558  90.927    24.554  24.160  3.7808 18.636  2.7630 5.523983       4.682852 
1 1 1 -4  25 18 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -4  26 1  o 44.696  2.0815 483.454   44.359  473.066   62.355  494.097   63.117  44.207  2.9580 45.185  2.9293 -0.9785194     4.163008 
1 1 1 -4  26 2  o 15.194  2.7725 59.151    20.768  40.495    30.066  76.175    28.720  13.010  4.2303 17.378  3.5848 -4.367866      5.544948 
1 1 1 -4  26 3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -4  26 4  o 107.212 2.4672 2798.86   125.958 2602.62   175.895 3005.41   180.455 103.302 3.5708 111.121 3.4056 -7.818825      4.934407 
1 1 1 -4  26 5  o 34.228  2.2321 283.821   36.325  315.968   52.728  254.783   50.114  36.086  3.0642 32.370  3.2466 3.716167       4.464293 
1 1 1 -4  26 6  o 30.838  2.3404 234.737   33.820  188.086   48.285  279.666   47.386  27.717  3.6533 33.958  2.9264 -6.240200      4.680792 
1 1 1 -4  26 7  o 16.828  2.8222 72.165    22.263  78.382    32.875  66.900    30.256  17.492  4.0250 16.164  3.9572 1.328154       5.644433 
1 1 1 -4  26 8  f 20.856  2.6422 107.276   25.590  124.983   38.923  93.796    33.961  22.535  3.6221 19.176  3.8478 3.359425       5.284413 
1 1 1 -4  26 9  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -4  26 10 o 43.008  1.7492 413.032   31.428  528.885   65.021  377.715   35.900  46.448  2.9357 39.569  1.9027 6.879696       3.498313 
1 1 1 -4  26 11 o 54.802  1.8105 729.217   41.058  744.875   81.920  723.964   47.448  54.853  3.1319 54.752  1.8174 0.1011162      3.620981 
1 1 1 -4  26 12 o 43.506  1.8201 450.110   33.199  498.850   66.178  433.718   38.378  44.724  3.1030 42.287  1.9033 2.437809       3.640225 
1 1 1 -4  26 13 o 49.099  1.8480 580.894   37.565  634.333   75.946  563.586   43.223  50.088  3.1797 48.111  1.8840 1.977043       3.696000 
1 1 1 -4  26 14 o 37.689  1.9469 353.260   30.470  368.586   60.472  348.045   35.276  37.723  3.3618 37.656  1.9646 0.6729507E-01  3.893701 
1 1 1 -4  26 15 o 24.915  2.3959 155.643   27.032  196.499   48.013  136.682   32.709  26.889  3.7446 22.942  2.9899 3.947029       4.791770 
1 1 1 -4  26 16 o 21.990  2.3283 114.537   21.296  171.592   45.159  98.220    24.150  24.531  3.8605 19.448  2.6041 5.083132       4.656671 
1 1 1 -4  26 17 o 13.559  2.7412 57.691    20.750  87.213    29.171  27.452    29.523  17.008  3.7019 10.110  4.0438 6.897454       5.482391 
1 1 1 -4  27 1  o 41.751  2.1324 426.686   42.106  364.614   59.490  488.995   59.603  38.628  3.2297 44.874  2.7854 -6.245750      4.264895 
1 1 1 -4  27 2  o 34.572  2.1169 291.331   34.848  275.312   49.471  307.109   49.097  33.605  3.0872 35.539  2.8971 -1.934315      4.233705 
1 1 1 -4  27 3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -4  27 4  o 50.649  2.1650 624.766   52.212  643.548   76.344  608.263   71.564  51.342  3.1183 49.957  3.0042 1.385326       4.329995 
1 1 1 -4  27 5  o 32.408  2.2574 257.256   34.755  254.234   51.229  259.833   47.306  32.193  3.3371 32.623  3.0409 -0.4302368     4.514844 
1 1 1 -4  27 6  o 43.284  2.1478 458.366   44.298  451.987   63.590  464.381   61.745  42.967  3.1036 43.600  2.9698 -0.6331940     4.295606 
1 1 1 -4  27 7  o 10.942  2.7628 25.766    18.314  32.288    26.635  19.917    25.222  11.711  3.9859 10.173  3.8269 1.537992       5.525654 
1 1 1 -4  27 8  o 18.043  2.7932 83.714    23.268  94.156    35.082  75.513    31.090  19.043  3.9910 17.042  3.9089 2.000864       5.586338 
1 1 1 -4  27 9  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -4  27 10 f 19.444  2.3407 92.112    17.883  104.039   37.605  88.627    20.328  19.825  4.1126 19.062  2.2364 0.7635098      4.681377 
1 1 1 -4  27 11 o 29.655  2.3918 225.602   33.328  197.643   49.187  249.333   45.317  27.753  3.7167 31.558  3.0114 -3.805021      4.783572 
1 1 1 -4  27 12 o 20.462  2.4633 109.190   19.123  109.687   40.905  109.052   21.632  19.866  4.4308 21.059  2.1542 -1.193171      4.926665 
1 1 1 -4  27 13 o 22.077  2.4085 126.498   20.742  133.230   42.789  124.430   23.714  21.773  4.2739 22.382  2.2219 -0.6093311     4.816998 
1 1 1 -4  27 14 o 20.234  2.6257 106.271   21.206  128.351   44.046  99.609    24.195  20.719  4.5799 19.748  2.5692 0.9709206      5.251315 
1 1 1 -4  27 15 o 16.600  2.6983 63.681    18.738  128.851   39.519  44.778    21.283  20.727  4.1432 12.473  3.4581 8.254667       5.396672 
1 1 1 -4  28 1  o 14.640  2.5479 57.503    18.908  29.496    29.595  76.819    24.578  11.581  4.1815 17.699  2.9122 -6.117247      5.095712 
1 1 1 -4  28 2  o 18.940  2.4631 91.277    21.579  76.474    30.883  105.400   30.165  17.174  3.8644 20.705  3.0552 -3.530983      4.926218 
1 1 1 -4  28 3  o 11.582  2.7148 31.090    17.214  39.982    27.540  25.388    22.053  12.661  4.0420 10.502  3.6253 2.158577       5.429650 
1 1 1 -4  28 4  o 21.424  2.6734 124.260   25.279  83.980    38.943  153.591   33.231  17.802  4.5656 25.045  2.7825 -7.243513      5.346730 
1 1 1 -4  28 5  o 11.465  2.7864 30.673    17.937  31.589    29.839  30.155    22.444  11.794  4.2054 11.136  3.6566 0.6584139      5.572830 
1 1 1 -4  28 6  o 32.016  2.2264 253.059   33.928  272.601   49.692  235.993   46.437  33.172  3.1414 30.859  3.1557 2.312895       4.452771 
1 1 1 -4  28 7  o 22.248  2.5698 126.988   26.464  115.008   38.174  138.072   36.719  20.973  3.9622 23.522  3.2736 -2.548775      5.139611 
1 1 1 -4  28 8  o 41.066  2.1974 420.895   42.979  449.187   61.466  393.832   60.118  42.458  3.0360 39.674  3.1777 2.783848       4.394865 
1 1 1 -4  28 9  o 32.356  3.1123 263.198   48.020  0.0000    0.0000  263.198   48.020  ?       ?      32.356  3.1123 ?              ?        
1 1 1 -4  28 10 o 16.919  2.3169 59.641    14.901  106.574   35.301  49.466    16.437  19.931  3.8538 13.908  2.5732 6.022988       4.633893 
1 1 1 -4  28 11 o 9.2864  2.4672 19.286    13.405  5.3827    31.003  22.483    14.867  9.1847  3.9427 9.3881  2.9669 -0.2033863     4.934328 
1 1 1 -4  28 12 o 28.705  1.9622 195.956   22.836  241.923   48.710  183.007   25.853  30.224  3.3798 27.186  1.9943 3.037954       3.924335 
1 1 1 -4  28 13 o 9.5884  2.6018 19.923    13.737  24.276    33.097  19.017    15.099  10.497  4.2521 8.6798  2.9996 1.817313       5.203681 
1 1 1 -4  28 14 o 19.103  3.1482 100.057   28.677  0.0000    0.0000  100.057   28.677  ?       ?      19.103  3.1482 ?              ?        
1 1 1 -4  29 1  o 21.902  2.2459 120.636   23.180  115.000   35.033  125.026   30.916  21.355  3.4402 22.448  2.8882 -1.092684      4.491821 
1 1 1 -4  29 2  o 28.057  2.1479 195.352   28.686  210.448   41.992  182.143   39.280  29.074  3.0289 27.041  3.0463 2.032307       4.295826 
1 1 1 -4  29 3  o 23.442  2.2865 138.827   25.282  127.308   37.528  148.400   34.211  22.444  3.5064 24.440  2.9355 -1.995707      4.572984 
1 1 1 -4  29 4  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -4  29 5  o 26.767  2.2943 180.686   29.127  177.092   43.177  183.688   39.457  26.441  3.4244 27.093  3.0541 -0.6511612     4.588511 
1 1 1 -4  29 6  o 11.595  2.8023 33.531    18.332  29.887    30.409  35.612    22.976  11.449  4.2225 11.742  3.6854 -0.2931404     5.604573 
1 1 1 -4  29 7  o 40.128  2.1870 406.954   41.825  412.036   60.311  402.245   58.051  40.337  3.1355 39.918  3.0497 0.4190865      4.374028 
1 1 1 -4  29 8  o 38.234  2.2266 373.301   40.563  363.628   57.927  382.607   56.818  37.687  3.2233 38.780  3.0725 -1.092949      4.453114 
1 1 1 -4  29 9  o 26.438  2.4460 179.691   30.543  216.703   46.654  151.930   40.405  28.822  3.3945 24.054  3.5227 4.768408       4.892042 
1 1 1 -4  29 10 o 25.264  2.4496 168.616   29.303  179.000   44.588  160.721   38.879  25.824  3.6209 24.705  3.3003 1.119331       4.899220 
1 1 1 -4  29 11 o 25.052  1.9422 142.111   19.370  203.676   43.658  127.022   21.614  27.537  3.3248 22.566  2.0086 4.971106       3.884398 
1 1 1 -4  29 12 o 13.870  4.5087 61.117    34.155  61.117    34.155  0.0000    0.0000  13.870  4.5087 ?       ?      ?              ?        
1 1 1 -4  29 13 o 17.918  2.3260 92.727    19.115  78.638    28.202  104.700   25.998  16.122  3.7407 19.714  2.7656 -3.592207      4.652014 
1 1 1 -4  30 1  o 17.886  2.4316 88.587    19.625  62.444    30.256  107.576   25.785  15.030  4.1054 20.742  2.6070 -5.712407      4.863197 
1 1 1 -4  30 2  o 15.279  2.5082 62.805    17.773  61.468    27.366  63.780    23.373  15.023  3.8134 15.535  3.2592 -0.5113316     5.016406 
1 1 1 -4  30 3  o 12.188  2.6243 35.770    16.635  57.289    27.433  23.254    20.921  14.472  3.8910 9.9037  3.5224 4.568554       5.248519 
1 1 1 -4  30 4  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -4  30 5  o 19.362  2.5775 101.293   22.870  91.697    34.956  108.475   30.240  18.146  4.1323 20.578  3.0817 -2.432394      5.154915 
1 1 1 -4  30 6  o 15.854  2.8435 67.287    21.287  89.647    34.297  53.278    27.148  17.873  4.1101 13.835  3.9305 4.037744       5.686949 
1 1 1 -4  30 7  o 14.913  2.8430 62.207    20.375  68.703    32.213  57.875    26.305  15.439  4.2440 14.386  3.7840 1.053922       5.685915 
1 1 1 -4  30 8  o 21.264  2.6583 121.984   26.136  147.710   40.701  103.932   34.094  23.312  3.6614 19.216  3.8549 4.096039       5.316578 
1 1 1 -4  30 9  o 25.782  2.5152 178.368   30.455  226.574   46.649  142.558   40.206  28.914  3.3834 22.650  3.7226 6.263903       5.030417 
1 1 1 -4  30 10 o 30.596  3.5524 262.304   51.830  262.304   51.830  0.0000    0.0000  30.596  3.5524 ?       ?      ?              ?        
1 1 1 -4  30 11 o 12.421  3.8886 47.602    25.598  47.602    25.598  0.0000    0.0000  12.421  3.8886 ?       ?      ?              ?        
1 1 1 -4  31 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -4  31 2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -4  31 3  o 17.823  3.7248 89.111    30.637  89.111    30.637  0.0000    0.0000  17.823  3.7248 ?       ?      ?              ?        
1 1 1 -4  31 4  o 23.340  3.4534 146.958   38.434  146.958   38.434  0.0000    0.0000  23.340  3.4534 ?       ?      ?              ?        
1 1 1 -4  31 5  o 6.2474  2.8834 -11.5390  20.047  -11.5390  20.047  0.0000    0.0000  6.2474  2.8834 ?       ?      ?              ?        
1 1 1 -4  31 6  o 17.156  4.1745 87.962    33.826  87.962    33.826  0.0000    0.0000  17.156  4.1745 ?       ?      ?              ?        
1 1 1 -4  31 7  o 9.4548  3.4838 22.768    20.693  22.768    20.693  0.0000    0.0000  9.4548  3.4838 ?       ?      ?              ?        
1 1 1 -4  31 8  o 13.492  3.6660 54.153    24.200  54.153    24.200  0.0000    0.0000  13.492  3.6660 ?       ?      ?              ?        
1 1 1 -4  31 9  o 12.569  3.7916 48.849    24.620  48.849    24.620  0.0000    0.0000  12.569  3.7916 ?       ?      ?              ?        
1 1 1 -4  32 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -4  32 2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -4  32 3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -4  32 4  o 18.716  2.4756 91.806    22.094  91.806    22.094  0.0000    0.0000  18.716  2.4756 ?       ?      ?              ?        
1 1 1 -4  32 5  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -3  0  1  o 619.524 8.9364 91796.84  2637.36 90845.91  3707.72 92770.75  3752.28 616.274 12.629 622.774 12.647 -0.000000      0.000000 
1 1 1 -3  0  2  o 558.581 8.0919 74585.67  2153.01 75952.54  3076.02 73272.90  3014.53 563.602 11.456 553.561 11.431 -0.000000      0.000000 
1 1 1 -3  0  3  o 431.237 6.3447 44361.00  1302.18 46563.57  1890.99 42374.56  1795.82 441.409 8.9924 421.065 8.9532 -0.000000      0.000000 
1 1 1 -3  0  4  o 350.344 5.2516 29329.78  876.442 29373.57  1240.69 29286.16  1238.26 350.605 7.4286 350.083 7.4251 -0.000000      0.000000 
1 1 1 -3  0  5  o 82.590  2.1490 1633.14   84.365  1663.30   119.815 1603.48   118.811 83.351  3.0236 81.829  3.0545 -0.000000      0.000000 
1 1 1 -3  0  6  o 188.271 3.2054 8470.00   287.359 8301.63   403.504 8643.27   409.333 186.368 4.5465 190.173 4.5196 -0.000000      0.000000 
1 1 1 -3  0  7  o 103.819 2.3343 2576.37   115.162 2406.64   160.334 2757.25   165.516 100.273 3.3618 107.365 3.2396 -0.000000      0.000000 
1 1 1 -3  0  8  o 231.273 3.7311 12789.69  410.985 12756.85  580.369 12822.72  582.078 230.975 5.2756 231.571 5.2775 -0.000000      0.000000 
1 1 1 -3  0  9  o 54.486  2.0823 714.241   53.719  689.236   75.654  739.669   76.291  53.509  2.9863 55.463  2.9028 -0.000000      0.000000 
1 1 1 -3  0  10 o 593.152 8.5978 84335.06  2429.13 86041.11  3473.62 82702.24  3398.24 599.024 12.172 587.279 12.146 -0.000000      0.000000 
1 1 1 -3  0  11 o 213.715 3.5293 10913.44  359.201 11090.64  511.617 10741.18  504.432 215.429 4.9864 212.001 4.9961 -0.000000      0.000000 
1 1 1 -3  0  12 o 218.186 5.0809 11377.53  527.981 0.0000    0.0000  11377.53  527.981 218.186 5.0809 218.186 5.0809 -0.000000      0.000000 
1 1 1 -3  0  13 f 162.293 2.9616 6286.38   228.642 5951.24   316.528 6652.06   330.631 157.766 4.2142 166.821 4.1622 -0.000000      0.000000 
1 1 1 -3  0  14 o 87.370  2.3078 1826.27   95.642  1670.08   132.771 1994.73   137.892 83.465  3.3482 91.274  3.1769 -0.000000      0.000000 
1 1 1 -3  0  15 o 192.461 3.3006 8864.80   302.484 8725.68   424.649 9008.09   430.975 190.925 4.6706 193.997 4.6649 -0.000000      0.000000 
1 1 1 -3  0  16 o 137.794 2.7211 4546.55   178.474 4581.33   252.434 4511.80   252.366 138.324 3.8337 137.264 3.8625 -0.000000      0.000000 
1 1 1 -3  0  17 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -3  0  18 o 34.307  2.6886 290.742   40.717  210.841   55.089  386.944   60.448  28.765  4.2991 39.849  3.2300 -0.000000      0.000000 
1 1 1 -3  0  19 o 97.641  2.3936 2290.25   111.128 2295.76   156.032 2284.58   158.311 97.767  3.3559 97.515  3.4140 -0.000000      0.000000 
1 1 1 -3  0  20 o 118.413 2.5673 3372.28   144.631 3309.10   202.287 3438.36   206.867 117.277 3.6250 119.549 3.6364 -0.000000      0.000000 
1 1 1 -3  0  21 f 10.536  3.4507 31.221    25.807  68.500    34.297  -17.4407  39.184  14.595  5.3412 6.4774  4.3704 -0.000000      0.000000 
1 1 1 -3  0  22 o 31.323  4.1294 248.807   58.697  0.0000    0.0000  248.807   58.697  31.323  4.1294 31.323  4.1294 -0.000000      0.000000 
1 1 1 -3  0  23 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -3  0  24 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -3  0  25 f 11.078  5.8215 47.719    40.720  0.0000    0.0000  47.719    40.720  11.078  5.8215 11.078  5.8215 -0.000000      0.000000 
1 1 1 -3  0  26 o 22.476  8.9140 212.385   92.120  0.0000    0.0000  212.385   92.120  22.476  8.9140 22.476  8.9140 -0.000000      0.000000 
1 1 1 -3  0  27 o 6.2218  4.1328 -0.0005   32.664  0.0000    0.0000  -0.0005   32.664  6.2218  4.1328 6.2218  4.1328 -0.000000      0.000000 
1 1 1 -3  1  1  o 140.655 1.8863 4716.08   126.484 4861.98   180.662 4575.81   177.141 142.788 2.6533 138.522 2.6818 4.266205       3.772535 
1 1 1 -3  1  2  o 115.487 1.7080 3180.31   94.058  3209.31   133.386 3151.64   132.654 116.011 2.4112 114.964 2.4198 1.047195       3.416027 
1 1 1 -3  1  3  o 469.411 4.8457 52565.02  1084.25 54196.34  1559.19 51037.52  1508.76 476.457 6.8627 462.365 6.8431 14.09180       9.691482 
1 1 1 -3  1  4  o 195.603 2.3131 9124.92   215.743 9216.99   306.433 9034.43   303.799 196.581 3.2690 194.625 3.2735 1.956726       4.626193 
1 1 1 -3  1  5  o 117.904 2.1075 3320.48   111.770 3301.66   193.109 3329.96   137.061 117.644 3.4423 118.163 2.4325 -0.5195160     4.215045 
1 1 1 -3  1  6  o 142.168 1.9022 4818.57   128.911 4994.56   184.631 4651.17   180.071 144.700 2.6758 139.636 2.7044 5.063553       3.804397 
1 1 1 -3  1  7  o 184.117 2.2286 8090.05   195.658 8131.51   277.265 8048.93   276.142 184.587 3.1500 183.647 3.1533 0.9398804      4.457121 
1 1 1 -3  1  8  o 222.712 2.5567 11839.95  271.515 11951.42  385.581 11730.31  382.398 223.751 3.6138 221.672 3.6176 2.079758       5.113419 
1 1 1 -3  1  9  o 95.078  1.6072 2156.06   72.862  2185.29   103.320 2127.15   102.767 95.719  2.2636 94.437  2.2821 1.282234       3.214315 
1 1 1 -3  1  10 o 268.229 2.9629 17171.21  378.960 17320.99  538.037 17023.75  533.849 269.390 4.1884 267.068 4.1919 2.321808       5.925796 
1 1 1 -3  1  11 o 204.518 2.4138 9979.17   235.406 9983.73   332.953 9974.61   332.875 204.564 3.4133 204.471 3.4140 0.9344482E-01  4.827638 
1 1 1 -3  1  12 o 206.596 3.4461 10189.66  339.469 10041.54  476.955 10341.72  483.271 205.075 4.8773 208.118 4.8697 -3.043091      6.892181 
1 1 1 -3  1  13 o 435.165 4.5361 45296.91  941.288 45414.22  1332.90 45180.19  1329.47 435.728 6.4151 434.603 6.4151 1.124176       9.072296 
1 1 1 -3  1  14 o 167.923 2.1297 6730.25   170.528 6805.56   242.035 6656.03   240.300 168.856 3.0059 166.990 3.0177 1.865982       4.259391 
1 1 1 -3  1  15 o 125.541 1.8316 3762.81   109.647 3770.41   155.199 3755.22   154.930 125.668 2.5899 125.415 2.5906 0.2534332      3.663184 
1 1 1 -3  1  16 o 106.605 1.7271 2713.77   87.790  2749.51   124.619 2678.57   123.695 107.302 2.4355 105.908 2.4493 1.394180       3.454118 
1 1 1 -3  1  17 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -3  1  18 o 170.671 2.1685 6976.57   176.477 7048.36   250.435 6905.75   248.728 171.544 3.0615 169.798 3.0719 1.746994       4.337003 
1 1 1 -3  1  19 o 91.612  1.6571 2008.57   72.386  2032.62   102.706 1984.84   102.036 92.158  2.3371 91.067  2.3497 1.091499       3.314102 
1 1 1 -3  1  20 o 135.587 1.9213 4414.07   124.222 4437.23   175.978 4391.06   175.377 135.942 2.7147 135.232 2.7197 0.7108154      3.842665 
1 1 1 -3  1  21 o 102.249 1.7222 2510.99   83.967  2485.28   118.364 2537.03   119.135 101.721 2.4402 102.777 2.4309 -1.056396      3.444384 
1 1 1 -3  1  22 o 136.996 3.9581 4590.54   258.569 4590.54   258.569 0.0000    0.0000  136.996 3.9581 ?       ?      ?              ?        
1 1 1 -3  1  23 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -3  1  24 f 92.299  1.9652 2090.19   86.447  1995.97   120.677 2189.50   123.896 90.137  2.8076 94.462  2.7505 -4.325020      3.930416 
1 1 1 -3  1  25 o 32.824  2.3706 274.952   37.100  269.723   51.996  280.376   52.951  32.505  3.3546 33.143  3.3504 -0.6384010     4.741159 
1 1 1 -3  1  26 o 7.7513  3.8981 -153.4113 64.681  0.0000    0.0000  -153.4113 64.681  ?       ?      7.7513  3.8981 ?              ?        
1 1 1 -3  1  27 o 22.727  2.7495 156.177   28.909  170.431   40.376  141.183   41.411  24.325  3.4809 21.130  4.2571 3.194569       5.499038 
1 1 1 -3  2  1  o 541.741 5.5473 70083.57  1432.94 70942.41  2040.00 69247.16  2013.22 545.016 7.8495 538.466 7.8407 6.550232       11.09459 
1 1 1 -3  2  2  o 551.011 5.6363 72515.38  1480.93 72315.88  2091.11 72716.12  2097.59 550.251 7.9696 551.771 7.9722 -1.520203      11.27257 
1 1 1 -3  2  3  o 637.692 6.4858 97186.03  1972.05 98607.57  2811.86 95809.98  2766.50 642.279 9.1810 633.105 9.1638 9.173584       12.97167 
1 1 1 -3  2  4  o 249.818 2.7828 14888.28  331.504 14833.60  468.013 14943.34  469.626 249.358 3.9360 250.279 3.9350 -0.9207306     5.565634 
1 1 1 -3  2  5  o 127.449 2.5224 3874.92   153.284 3806.44   215.694 3944.79   217.874 126.311 3.5811 128.586 3.5533 -2.275650      5.044806 
1 1 1 -3  2  6  o 232.872 3.7374 12953.50  414.964 12709.61  581.230 13207.04  592.631 230.637 5.2849 235.107 5.2861 -4.469986      7.474847 
1 1 1 -3  2  7  o 339.140 3.6126 27474.31  584.007 28340.73  839.074 26660.21  813.349 344.322 5.1104 333.958 5.1075 10.36411       7.225103 
1 1 1 -3  2  8  o 122.764 1.7721 3595.39   103.738 3594.23   146.719 3596.56   146.695 122.744 2.5067 122.784 2.5055 -0.3994751E-01 3.544153 
1 1 1 -3  2  9  o 234.921 2.6649 13170.05  298.519 13314.08  424.216 13028.78  420.152 236.193 3.7665 233.648 3.7710 2.544586       5.329854 
1 1 1 -3  2  10 o 284.747 3.1124 19352.96  422.598 19519.31  600.073 19189.29  595.243 285.961 4.4006 283.533 4.4026 2.427917       6.224826 
1 1 1 -3  2  11 o 216.975 2.5208 11225.46  260.733 11593.81  373.941 10876.94  363.735 220.437 3.5574 213.513 3.5726 6.924347       5.041682 
1 1 1 -3  2  12 f 380.692 5.6811 34689.63  1031.27 34436.19  1452.39 34947.33  1464.56 379.290 8.0303 382.093 8.0382 -2.803101      11.36210 
1 1 1 -3  2  13 o 155.366 2.0307 5757.68   150.426 5902.67   214.433 5617.19   211.075 157.292 2.8589 153.440 2.8848 3.851761       4.061474 
1 1 1 -3  2  14 o 104.698 1.7051 2615.41   85.128  2601.87   120.113 2629.07   120.668 104.425 2.4121 104.970 2.4107 -0.5445480     3.410274 
1 1 1 -3  2  15 o 101.728 1.6923 2470.08   82.078  2409.31   115.506 2532.05   116.654 100.464 2.4111 102.993 2.3753 -2.529083      3.384561 
1 1 1 -3  2  16 o 235.355 2.6974 13257.00  302.708 13463.01  431.001 13056.45  425.244 237.160 3.8111 233.550 3.8184 3.610046       5.394869 
1 1 1 -3  2  17 o 198.803 4.7904 9499.76   454.129 9499.76   454.129 0.0000    0.0000  198.803 4.7904 ?       ?      ?              ?        
1 1 1 -3  2  18 o 101.944 1.7085 2485.07   83.054  2500.78   117.441 2469.36   117.472 102.267 2.4083 101.621 2.4242 0.6462250      3.417100 
1 1 1 -3  2  19 o 195.039 2.3723 9139.29   220.600 9343.28   314.664 8942.13   309.355 197.182 3.3465 192.895 3.3632 4.286972       4.744532 
1 1 1 -3  2  20 f 102.767 1.7281 2532.51   84.678  2488.18   119.376 2577.41   120.134 101.858 2.4578 103.675 2.4300 -1.817116      3.456244 
1 1 1 -3  2  21 o 71.437  1.6014 1224.56   54.551  1220.64   76.848  1228.54   77.450  71.323  2.2595 71.551  2.2700 -0.2282028     3.202868 
1 1 1 -3  2  22 o 41.177  2.3865 410.529   46.753  433.356   69.018  391.171   63.556  42.219  3.4282 40.135  3.3208 2.083561       4.772930 
1 1 1 -3  2  23 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -3  2  24 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -3  2  25 o 54.153  2.0861 738.099   53.858  717.015   75.740  759.664   76.600  53.344  2.9775 54.962  2.9227 -1.617493      4.172290 
1 1 1 -3  2  26 o 11.282  3.4241 18.322    34.657  40.512    40.214  -45.7370  68.327  12.335  4.7838 10.229  4.9002 2.106693       6.848121 
1 1 1 -3  2  27 o 12.121  3.1517 45.928    25.284  23.200    35.091  70.468    36.462  10.020  4.2444 14.222  4.6602 -4.201495      6.303358 
1 1 1 -3  3  1  o 204.646 2.3966 9988.86   233.878 9985.83   330.711 9991.88   330.797 204.615 3.3894 204.677 3.3893 -0.6201172E-01 4.793298 
1 1 1 -3  3  2  o 212.762 2.4641 10795.58  249.978 10950.48  355.829 10644.64  351.260 214.268 3.4826 211.255 3.4869 3.013474       4.928170 
1 1 1 -3  3  3  o 261.590 2.8920 16318.43  360.678 16687.33  515.985 15965.95  504.366 264.480 4.0913 258.701 4.0885 5.779663       5.784016 
1 1 1 -3  3  4  o 355.469 3.7556 30158.81  636.540 29696.85  893.034 30635.92  907.550 352.702 5.3098 358.235 5.3128 -5.532959      7.511282 
1 1 1 -3  3  5  o 364.357 5.4421 31767.27  945.532 31815.23  1338.25 31719.45  1336.12 364.631 7.6966 364.082 7.6960 0.5491943      10.88424 
1 1 1 -3  3  6  o 227.762 3.6748 12389.62  399.007 12062.50  557.011 12734.39  571.842 224.675 5.1991 230.848 5.1948 -6.172974      7.349584 
1 1 1 -3  3  7  o 92.974  1.5794 2061.99   70.016  2099.56   99.305  2024.85   98.734  93.817  2.2198 92.132  2.2474 1.684898       3.158814 
1 1 1 -3  3  8  o 113.128 1.7107 3052.60   92.277  3110.89   131.099 2995.38   129.908 114.198 2.4075 112.057 2.4312 2.140724       3.421468 
1 1 1 -3  3  9  o 266.103 2.9422 16899.21  373.304 16631.15  523.892 17175.69  532.066 263.960 4.1622 268.246 4.1596 -4.286682      5.884384 
1 1 1 -3  3  10 o 266.555 2.9484 16957.46  374.756 16996.14  530.419 16918.90  529.552 266.859 4.1683 266.252 4.1709 0.6072693      5.896719 
1 1 1 -3  3  11 o 165.205 2.0947 6509.77   165.011 6424.01   232.061 6597.48   234.682 164.105 2.9655 166.306 2.9593 -2.201111      4.189488 
1 1 1 -3  3  12 o 387.714 5.7790 35984.50  1068.30 36614.61  1524.31 35376.24  1497.66 391.049 8.1745 384.380 8.1709 6.669159       11.55793 
1 1 1 -3  3  13 o 239.546 2.7201 13697.40  310.700 13826.83  441.126 13569.98  437.687 240.669 3.8438 238.423 3.8498 2.246277       5.440176 
1 1 1 -3  3  14 o 95.770  1.6615 2187.84   75.846  2278.13   108.196 2100.59   106.354 97.713  2.3221 93.827  2.3771 3.886497       3.323039 
1 1 1 -3  3  15 o 77.674  1.5959 1439.67   59.093  1492.63   84.285  1388.47   82.872  79.080  2.2351 76.269  2.2787 2.810776       3.191890 
1 1 1 -3  3  16 o 47.752  2.2987 544.462   52.342  544.462   52.342  0.0000    0.0000  47.752  2.2987 ?       ?      ?              ?        
1 1 1 -3  3  17 o 50.299  2.0077 608.510   44.574  614.443   53.836  595.578   79.484  50.719  2.2260 49.878  3.3418 0.8410835      4.015337 
1 1 1 -3  3  18 o 58.590  1.5830 820.654   44.212  795.380   62.398  846.134   62.653  57.682  2.2686 59.498  2.2083 -1.816002      3.165922 
1 1 1 -3  3  19 o 159.609 2.0944 6112.52   159.402 6136.30   225.723 6088.86   225.136 159.919 2.9600 159.299 2.9638 0.6207733      4.188775 
1 1 1 -3  3  20 o 241.451 3.4484 14272.32  374.233 14089.37  644.634 14365.32  459.613 239.329 5.6485 243.574 3.9571 -4.244675      6.896731 
1 1 1 -3  3  21 o 51.607  1.9957 629.177   45.827  675.680   82.268  608.256   55.181  52.876  3.2628 50.339  2.2988 2.536900       3.991303 
1 1 1 -3  3  22 o 61.549  2.2816 921.471   66.797  879.649   96.454  960.014   92.595  60.158  3.3624 62.941  3.0851 -2.783024      4.563279 
1 1 1 -3  3  23 o 45.818  2.0721 512.195   45.131  519.842   61.723  503.411   66.156  46.229  2.7999 45.407  3.0554 0.8221092      4.144261 
1 1 1 -3  3  24 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -3  3  25 o 30.392  2.5655 239.574   37.126  243.555   51.476  235.258   53.596  30.731  3.5127 30.052  3.7400 0.6791706      5.130954 
1 1 1 -3  3  26 o 12.301  3.3527 40.553    27.995  32.030    39.454  49.197    39.731  11.585  4.6602 13.016  4.8213 -1.430968      6.705379 
1 1 1 -3  4  1  o 290.327 3.1553 20111.87  436.823 19964.49  615.527 20261.41  620.019 289.256 4.4626 291.399 4.4621 -2.143066      6.310657 
1 1 1 -3  4  2  o 300.587 3.2464 21557.14  465.290 21850.40  662.799 21272.20  653.341 302.602 4.5933 298.572 4.5889 4.030243       6.492835 
1 1 1 -3  4  3  o 522.054 5.3600 65144.70  1334.29 64614.97  1878.77 65683.77  1895.27 519.913 7.5781 524.195 7.5822 -4.281616      10.71998 
1 1 1 -3  4  4  f 368.615 3.8819 32449.79  682.320 32257.26  961.936 32644.75  967.985 367.515 5.4890 369.715 5.4906 -2.200684      7.763718 
1 1 1 -3  4  5  o 182.300 3.1206 7933.89   271.256 8044.63   385.677 7825.48   381.583 183.559 4.4062 181.040 4.4201 2.518387       6.241164 
1 1 1 -3  4  6  o 132.381 2.5936 4178.98   163.580 4431.04   235.348 3943.40   227.525 136.240 3.6226 128.521 3.7126 7.719147       5.187142 
1 1 1 -3  4  7  o 171.414 2.1259 7010.94   173.751 7129.16   247.252 6895.59   244.220 172.842 2.9999 169.986 3.0129 2.855560       4.251709 
1 1 1 -3  4  8  o 158.241 2.0343 5961.12   153.305 6390.09   222.268 5571.88   211.726 163.661 2.8481 152.822 2.9054 10.83856       4.068532 
1 1 1 -3  4  9  o 263.324 2.9179 16546.22  366.345 16248.12  513.523 16855.18  522.782 260.909 4.1275 265.739 4.1256 -4.829498      5.835807 
1 1 1 -3  4  10 o 335.832 3.5837 26927.00  573.866 27235.49  816.029 26625.16  807.180 337.735 5.0670 333.930 5.0691 3.805878       7.167304 
1 1 1 -3  4  11 o 205.103 2.4182 10036.30  236.505 10000.92  333.806 10071.96  335.135 204.740 3.4191 205.465 3.4206 -0.7258301     4.836370 
1 1 1 -3  4  12 f 144.332 2.7542 4969.08   189.483 5166.22   271.253 4781.22   264.802 147.127 3.8663 141.537 3.9235 5.590378       5.508367 
1 1 1 -3  4  13 o 227.742 2.6179 12379.35  284.272 12589.93  404.800 12174.46  399.300 229.653 3.6965 225.831 3.7079 3.821930       5.235709 
1 1 1 -3  4  14 o 201.203 2.4072 9652.81   230.760 10180.59  333.937 9170.44   319.246 206.460 3.3919 195.947 3.4167 10.51282       4.814453 
1 1 1 -3  4  15 o 98.857  2.0401 2294.11   90.704  2454.85   159.460 2217.23   110.284 101.344 3.2997 96.370  2.3999 4.973274       4.080117 
1 1 1 -3  4  16 o 50.240  1.5975 602.521   38.267  613.162   54.668  592.297   53.583  50.675  2.2623 49.805  2.2562 0.8694878      3.195068 
1 1 1 -3  4  17 o 52.781  1.5799 665.393   39.760  674.465   56.627  656.571   55.840  53.136  2.2349 52.427  2.2336 0.7095566      3.159707 
1 1 1 -3  4  18 o 139.645 1.9434 4667.68   129.399 4598.10   181.807 4739.11   184.211 138.589 2.7511 140.700 2.7456 -2.110138      3.886741 
1 1 1 -3  4  19 o 108.455 1.7487 2817.49   90.433  2834.20   127.736 2800.71   128.048 108.779 2.4625 108.130 2.4834 0.6487350      3.497333 
1 1 1 -3  4  20 o 78.688  1.6216 1484.18   60.838  1453.18   85.732  1515.62   86.348  77.857  2.3092 79.518  2.2772 -1.661057      3.243164 
1 1 1 -3  4  21 o 109.155 1.7647 2863.87   91.843  2929.44   130.412 2799.34   129.366 110.401 2.4772 107.908 2.5141 2.492264       3.529489 
1 1 1 -3  4  22 o 74.503  3.2890 1349.02   116.848 1349.02   116.848 0.0000    0.0000  74.503  3.2890 ?       ?      ?              ?        
1 1 1 -3  4  23 o 43.086  2.1470 453.473   44.086  450.020   61.254  457.184   63.502  42.931  2.9922 43.241  3.0797 -0.3101692     4.293902 
1 1 1 -3  4  24 o 61.605  1.9786 935.888   58.056  961.026   80.949  909.263   83.310  62.516  2.7154 60.695  2.8785 1.820915       3.957149 
1 1 1 -3  4  25 o 11.111  3.1031 19.959    24.962  2.5381    33.427  41.920    37.531  9.3471  4.0534 12.875  4.6996 -3.528011      6.206114 
1 1 1 -3  4  26 o 14.214  3.5618 63.645    30.325  58.101    45.610  68.038    40.598  13.736  5.1503 14.693  4.9214 -0.9565649     7.123606 
1 1 1 -3  5  1  o 188.246 3.1982 8453.59   287.090 8453.59   287.090 0.0000    0.0000  188.246 3.1982 ?       ?      ?              ?        
1 1 1 -3  5  2  o 126.448 2.5238 3813.53   152.175 3813.53   152.175 0.0000    0.0000  126.448 2.5238 ?       ?      ?              ?        
1 1 1 -3  5  3  o 128.059 1.7963 3910.88   109.675 3816.74   154.170 4007.33   156.054 126.498 2.5558 129.619 2.5248 -3.120499      3.592615 
1 1 1 -3  5  4  o 183.055 2.2151 7991.10   193.312 7776.50   270.139 8216.34   276.749 180.537 3.1379 185.573 3.1274 -5.035782      4.430274 
1 1 1 -3  5  5  o 55.898  1.9889 745.665   52.989  718.064   74.811  773.452   75.064  54.859  2.8598 56.937  2.7647 -2.077839      3.977722 
1 1 1 -3  5  6  o 190.195 3.2260 8636.41   292.454 8988.11   419.827 8304.86   407.627 193.956 4.5393 186.434 4.5852 7.521698       6.452021 
1 1 1 -3  5  7  o 204.682 2.3991 9995.65   234.111 10246.05  334.526 9755.30   327.744 207.194 3.3859 202.170 3.3997 5.023666       4.798120 
1 1 1 -3  5  8  o 58.065  1.8156 810.321   47.194  786.365   81.792  822.278   57.784  57.412  2.9876 58.718  2.0637 -1.305996      3.631119 
1 1 1 -3  5  9  o 93.706  1.9915 2123.47   83.856  2006.50   143.223 2184.48   103.439 91.707  3.2751 95.704  2.2666 -3.997116      3.982955 
1 1 1 -3  5  10 o 376.509 3.9673 33858.37  712.288 33968.28  1008.80 33749.09  1005.86 377.118 5.6098 375.900 5.6115 1.218933       7.934690 
1 1 1 -3  5  11 o 273.053 3.6800 17656.74  450.119 18232.95  791.231 17381.03  547.313 276.248 6.0065 269.858 4.2532 6.390625       7.359903 
1 1 1 -3  5  12 o 225.530 3.2209 12339.39  328.559 12792.54  408.993 11514.82  551.710 231.519 3.7047 219.541 5.2700 11.97772       6.441865 
1 1 1 -3  5  13 o 119.332 1.7892 3396.60   101.793 3492.50   145.067 3303.59   142.872 120.992 2.5144 117.673 2.5462 3.318626       3.578426 
1 1 1 -3  5  14 o 174.439 2.1858 7264.28   181.785 7465.84   259.560 7070.24   254.676 176.815 3.0785 172.064 3.1040 4.750549       4.371689 
1 1 1 -3  5  15 o 46.374  1.6023 513.331   35.426  516.557   50.619  510.234   49.596  46.517  2.2820 46.232  2.2497 0.2847328      3.204501 
1 1 1 -3  5  16 o 88.035  1.6387 1850.72   68.787  1879.53   97.683  1822.38   96.880  88.715  2.3091 87.355  2.3257 1.360085       3.277330 
1 1 1 -3  5  17 o 91.988  1.6587 2021.71   72.735  2092.54   103.535 1952.69   102.204 93.581  2.3202 90.396  2.3710 3.185654       3.317379 
1 1 1 -3  5  18 o 128.710 1.8729 3964.04   114.910 4113.38   164.159 3820.57   160.903 131.091 2.6261 126.330 2.6710 4.760628       3.745764 
1 1 1 -3  5  19 o 101.163 1.7133 2451.22   82.633  2522.15   117.471 2381.75   116.258 102.616 2.4007 99.710  2.4451 2.905670       3.426653 
1 1 1 -3  5  20 o 58.793  1.5911 828.635   44.605  820.100   63.104  837.159   63.059  58.489  2.2626 59.098  2.2377 -0.6086922     3.182198 
1 1 1 -3  5  21 o 70.495  1.9928 1195.35   62.947  1204.49   109.825 1190.88   76.816  70.566  3.2638 70.423  2.2875 0.1433029      3.985584 
1 1 1 -3  5  22 o 81.398  3.3359 1612.75   129.481 1612.75   129.481 0.0000    0.0000  81.398  3.3359 ?       ?      ?              ?        
1 1 1 -3  5  23 o 46.582  2.0091 528.659   44.571  517.917   61.266  540.735   64.963  46.100  2.7870 47.065  2.8946 -0.9645081     4.018215 
1 1 1 -3  5  24 o 78.037  1.9502 1501.97   72.531  1509.56   101.057 1493.90   104.161 78.288  2.7070 77.787  2.8082 0.5019073      3.900447 
1 1 1 -3  5  25 o 17.430  3.4072 87.458    29.300  79.295    40.366  96.548    42.598  16.577  4.8187 18.283  4.8183 -1.705366      6.814345 
1 1 1 -3  5  26 o 31.195  2.6240 265.884   37.217  254.181   45.977  288.127   63.386  30.870  3.1234 31.520  4.2173 -0.6492710     5.247927 
1 1 1 -3  6  1  o 389.677 5.0277 36568.80  883.911 35609.51  1509.15 37069.73  1090.54 385.526 8.2091 393.827 5.8070 -8.301636      10.05540 
1 1 1 -3  6  2  o 388.685 5.0062 36244.35  875.651 35868.01  1509.11 36435.36  1075.15 386.924 8.1792 390.446 5.7747 -3.521393      10.01233 
1 1 1 -3  6  3  o 148.040 2.3668 5194.32   157.255 5334.95   275.064 5126.03   191.667 149.496 3.8585 146.583 2.7421 2.913193       4.733638 
1 1 1 -3  6  4  o 192.110 2.2899 8806.99   209.761 8721.52   295.096 8894.29   298.224 191.168 3.2372 193.052 3.2396 -1.884155      4.579742 
1 1 1 -3  6  5  f 98.362  2.2642 2306.96   106.088 2161.88   147.749 2461.36   152.423 95.172  3.2556 101.553 3.1476 -6.381905      4.528387 
1 1 1 -3  6  6  o 238.640 3.8154 13612.04  434.098 13939.97  619.898 13296.50  608.086 241.461 5.3838 235.819 5.4076 5.641678       7.630704 
1 1 1 -3  6  7  o 160.619 2.0411 6154.41   156.322 6085.01   220.053 6225.11   222.107 159.705 2.8895 161.533 2.8835 -1.828217      4.082151 
1 1 1 -3  6  8  o 251.052 2.8080 15042.45  336.159 15015.47  474.756 15069.58  476.049 250.826 3.9693 251.277 3.9730 -0.4513092     5.616052 
1 1 1 -3  6  9  f 204.736 2.4093 9998.43   235.183 10210.45  335.257 9793.00   330.004 206.872 3.3985 202.599 3.4159 4.273788       4.818529 
1 1 1 -3  6  10 o 313.049 3.3758 23394.79  503.920 23308.64  711.034 23481.73  714.277 312.470 4.7720 313.628 4.7761 -1.157684      6.751504 
1 1 1 -3  6  11 o 189.093 3.2378 8535.94   291.943 8495.28   411.686 8577.06   414.063 188.640 4.5767 189.546 4.5811 -0.9054718     6.475537 
1 1 1 -3  6  12 o 234.884 2.6789 13168.88  300.044 13195.12  424.184 13142.61  424.470 235.118 3.7834 234.649 3.7935 0.4689178      5.357741 
1 1 1 -3  6  13 o 248.056 2.7991 14695.04  331.070 14935.21  471.370 14461.23  465.102 250.057 3.9531 246.055 3.9640 4.001022       5.598266 
1 1 1 -3  6  14 o 178.370 3.1373 7599.78   266.844 7599.78   266.844 0.0000    0.0000  178.370 3.1373 ?       ?      ?              ?        
1 1 1 -3  6  15 o 207.976 2.4638 10337.46  244.249 10719.98  350.474 9976.24   340.580 211.717 3.4715 204.236 3.4971 7.480972       4.927575 
1 1 1 -3  6  16 o 78.719  1.6054 1480.18   60.225  1547.60   85.460  1413.67   84.884  80.502  2.2262 76.935  2.3138 3.567177       3.210869 
1 1 1 -3  6  17 o 49.556  1.5937 587.032   37.647  572.781   53.469  601.041   53.015  48.958  2.2903 50.155  2.2167 -1.196823      3.187359 
1 1 1 -3  6  18 o 72.232  1.5972 1247.86   55.015  1246.98   77.644  1248.75   77.962  72.207  2.2550 72.258  2.2627 -0.5040741E-01 3.194463 
1 1 1 -3  6  19 o 59.626  1.5846 851.201   45.052  865.810   64.031  836.879   63.399  60.134  2.2330 59.119  2.2489 1.015003       3.169237 
1 1 1 -3  6  20 o 39.808  1.6500 380.188   31.310  391.826   44.325  368.599   44.232  40.419  2.2998 39.196  2.3666 1.223106       3.299917 
1 1 1 -3  6  21 o 18.764  3.1713 76.530    25.303  123.818   50.981  61.074    29.146  21.990  4.9777 15.537  3.9309 6.452618       6.342657 
1 1 1 -3  6  22 o 62.777  2.2603 957.497   67.605  991.282   98.121  926.966   93.278  63.819  3.2243 61.736  3.1686 2.083481       4.520583 
1 1 1 -3  6  23 o 74.019  5.0610 1408.44   178.632 0.0000    0.0000  1408.44   178.632 ?       ?      74.019  5.0610 ?              ?        
1 1 1 -3  6  24 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -3  6  25 o 14.963  3.3662 64.335    26.953  65.251    36.039  63.173    40.603  15.099  4.5947 14.826  4.9206 0.2736292      6.732310 
1 1 1 -3  6  26 o 25.515  2.6237 187.411   29.982  220.170   40.775  148.850   44.239  28.779  2.9713 22.252  4.3250 6.527117       5.247330 
1 1 1 -3  7  1  o 124.460 1.7780 3695.48   105.520 3673.47   148.988 3717.63   149.469 124.089 2.5179 124.832 2.5110 -0.7438660     3.555954 
1 1 1 -3  7  2  o 129.374 1.8079 3992.98   111.529 3950.23   157.212 4036.30   158.243 128.677 2.5622 130.071 2.5513 -1.394623      3.615774 
1 1 1 -3  7  3  o 267.586 2.9550 17092.74  376.958 17549.61  540.130 16658.90  526.337 271.070 4.1786 264.102 4.1794 6.968567       5.910001 
1 1 1 -3  7  4  o 178.813 2.6689 7633.32   214.635 7638.02   371.471 7630.97   262.976 178.811 4.3566 178.815 3.0841 -0.3479004E-02 5.337760 
1 1 1 -3  7  5  o 160.501 2.8738 6150.46   219.916 6026.30   308.573 6278.62   313.504 158.855 4.0736 162.148 4.0546 -3.292725      5.747511 
1 1 1 -3  7  6  o 240.831 5.4340 13861.12  624.035 0.0000    0.0000  13861.12  624.035 ?       ?      240.831 5.4340 ?              ?        
1 1 1 -3  7  7  o 154.625 1.9979 5703.07   147.305 5636.53   207.289 5770.94   209.367 153.714 2.8280 155.536 2.8229 -1.822067      3.995812 
1 1 1 -3  7  8  o 597.559 6.1111 85518.49  1741.33 85295.45  2458.97 85742.86  2466.28 596.778 8.6409 598.340 8.6440 -1.562195      12.22225 
1 1 1 -3  7  9  o 87.867  2.2363 1841.31   93.701  0.0000    0.0000  1841.31   93.701  ?       ?      87.867  2.2363 ?              ?        
1 1 1 -3  7  10 o 538.183 5.5272 69295.03  1418.43 69722.23  2012.29 68873.16  1999.70 539.832 7.8172 536.535 7.8160 3.296753       11.05435 
1 1 1 -3  7  11 o 211.242 3.4971 10652.19  352.193 10391.56  492.368 10925.26  503.987 208.597 4.9499 213.887 4.9414 -5.290253      6.994268 
1 1 1 -3  7  12 o 217.584 2.5312 11295.70  262.564 11604.60  375.352 10999.71  367.418 220.496 3.5699 214.671 3.5893 5.824829       5.062303 
1 1 1 -3  7  13 o 106.083 1.7099 2685.33   86.497  2685.78   122.066 2684.89   122.585 106.092 2.4128 106.074 2.4235 0.1805115E-01  3.419823 
1 1 1 -3  7  14 o 210.176 2.4770 10559.73  248.255 10589.65  351.246 10529.87  350.925 210.475 3.4997 209.878 3.5064 0.5960083      4.954073 
1 1 1 -3  7  15 o 74.586  1.5995 1328.08   56.882  1318.63   79.775  1337.85   81.127  74.317  2.2511 74.856  2.2728 -0.5386810     3.198915 
1 1 1 -3  7  16 o 125.997 1.8424 3793.99   110.694 3798.70   156.150 3789.22   156.943 126.077 2.5973 125.918 2.6138 0.1593552      3.684838 
1 1 1 -3  7  17 o 119.299 1.8059 3403.75   102.726 3397.40   144.520 3410.24   146.044 119.188 2.5428 119.409 2.5649 -0.2217636     3.611704 
1 1 1 -3  7  18 o 72.703  3.1657 1268.59   109.750 0.0000    0.0000  1268.59   109.750 ?       ?      72.703  3.1657 ?              ?        
1 1 1 -3  7  19 o 20.418  2.2696 102.363   21.452  93.177    31.130  110.669   29.602  19.373  3.4984 21.463  2.8923 -2.090000      4.539249 
1 1 1 -3  7  20 o 94.760  1.6885 2155.42   76.292  2189.26   107.971 2121.67   107.816 95.508  2.3708 94.013  2.4050 1.494858       3.377047 
1 1 1 -3  7  21 o 33.951  2.3243 277.081   37.630  0.0000    0.0000  277.081   37.630  ?       ?      33.951  2.3243 ?              ?        
1 1 1 -3  7  22 o 54.018  1.9907 704.840   46.170  714.067   86.927  701.214   54.491  54.065  3.3718 53.970  2.1174 0.9490585E-01  3.981460 
1 1 1 -3  7  23 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -3  7  24 o 15.501  3.5912 64.766    30.556  59.446    41.531  71.044    45.117  14.923  4.9777 16.080  5.1778 -1.156775      7.182403 
1 1 1 -3  7  25 o 12.103  3.2976 34.780    26.717  28.688    35.464  42.773    40.626  11.373  4.4691 12.833  4.8502 -1.459989      6.595258 
1 1 1 -3  7  26 o 32.618  3.0316 286.541   47.153  0.0000    0.0000  286.541   47.153  ?       ?      32.618  3.0316 ?              ?        
1 1 1 -3  8  1  o 70.498  2.0857 1185.49   70.116  1185.49   70.116  0.0000    0.0000  70.498  2.0857 ?       ?      ?              ?        
1 1 1 -3  8  2  o 55.615  1.9955 737.760   52.921  737.760   52.921  0.0000    0.0000  55.615  1.9955 ?       ?      ?              ?        
1 1 1 -3  8  3  o 167.993 2.9666 6734.56   237.643 6734.56   237.643 0.0000    0.0000  167.993 2.9666 ?       ?      ?              ?        
1 1 1 -3  8  4  o 150.052 1.9552 5370.48   139.875 5511.50   199.582 5234.35   196.090 151.988 2.7538 148.116 2.7763 3.871475       3.910415 
1 1 1 -3  8  5  o 189.723 2.2705 8586.36   205.383 8406.49   287.728 8773.22   293.261 187.698 3.2147 191.749 3.2073 -4.050812      4.541055 
1 1 1 -3  8  6  o 90.825  1.5721 1967.46   68.082  2003.33   96.552  1931.99   96.015  91.649  2.2093 90.002  2.2372 1.646996       3.144197 
1 1 1 -3  8  7  o 82.562  1.5374 1625.70   60.529  1629.47   85.640  1621.94   85.561  82.658  2.1728 82.467  2.1758 0.1911926      3.074884 
1 1 1 -3  8  8  o 275.885 3.0305 18165.50  398.672 18306.59  565.620 18026.21  562.013 276.950 4.2829 274.820 4.2886 2.129425       6.060997 
1 1 1 -3  8  9  o 281.655 3.0862 18925.99  414.411 19414.44  592.981 18459.67  579.387 285.206 4.3601 278.104 4.3690 7.101929       6.172429 
1 1 1 -3  8  10 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -3  8  11 o 204.203 3.4140 9959.33   332.422 10071.77  471.830 9848.50   468.420 205.348 4.8185 203.058 4.8376 2.290253       6.827940 
1 1 1 -3  8  12 o 129.097 1.8457 3976.53   113.619 3998.72   160.412 3954.19   160.952 129.459 2.5985 128.736 2.6219 0.7236023      3.691424 
1 1 1 -3  8  13 o 214.131 3.5475 10977.63  362.211 11134.15  514.528 10823.85  509.988 215.647 5.0036 212.616 5.0302 3.030975       7.094990 
1 1 1 -3  8  14 o 48.735  1.9713 579.478   43.162  529.749   73.044  606.158   53.503  47.078  3.2538 50.392  2.2265 -3.314396      3.942663 
1 1 1 -3  8  15 o 117.963 2.1937 3342.47   116.798 3278.91   199.651 3375.54   144.012 117.052 3.5769 118.874 2.5406 -1.821693      4.387344 
1 1 1 -3  8  16 o 97.658  2.3868 2278.80   111.149 2278.80   111.149 0.0000    0.0000  97.658  2.3868 ?       ?      ?              ?        
1 1 1 -3  8  17 o 71.846  1.5944 1233.18   54.597  1178.89   76.221  1290.39   78.243  70.222  2.2762 73.471  2.2333 -3.249397      3.188874 
1 1 1 -3  8  18 o 163.417 2.1252 6408.03   165.594 6335.39   232.570 6482.73   235.836 162.479 3.0017 164.355 3.0092 -1.875870      4.250350 
1 1 1 -3  8  19 o 68.265  1.5958 1116.57   51.940  1114.36   72.793  1118.86   74.134  68.199  2.2384 68.331  2.2752 -0.1320953     3.191668 
1 1 1 -3  8  20 o 119.337 2.2462 3432.10   120.374 3456.60   209.051 3419.95   147.232 119.406 3.6715 119.268 2.5888 0.1375427      4.492412 
1 1 1 -3  8  21 o 73.599  2.5744 1305.49   90.351  0.0000    0.0000  1305.49   90.351  ?       ?      73.599  2.5744 ?              ?        
1 1 1 -3  8  22 o 58.984  2.0923 836.707   58.037  905.939   91.269  789.709   75.199  60.932  3.1412 57.036  2.7649 3.895638       4.184698 
1 1 1 -3  8  23 o 42.675  2.1493 451.630   43.426  484.206   59.558  414.652   63.454  44.429  2.8112 40.921  3.2519 3.508087       4.298545 
1 1 1 -3  8  24 o 32.701  2.3829 272.208   37.049  278.354   50.916  265.292   54.011  33.183  3.2178 32.219  3.5155 0.9646721      4.765815 
1 1 1 -3  8  25 o 16.530  3.3670 82.043    28.287  68.584    39.779  95.811    40.233  15.109  4.8615 17.950  4.6595 -2.841020      6.733926 
1 1 1 -3  8  26 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -3  9  1  o 167.359 2.0983 6682.81   167.458 6712.02   237.203 6653.78   236.442 167.724 2.9658 166.994 2.9692 0.7294312      4.196697 
1 1 1 -3  9  2  o 184.071 2.2298 8084.69   195.713 8029.41   275.965 8140.63   277.602 183.438 3.1549 184.704 3.1518 -1.266266      4.459520 
1 1 1 -3  9  3  o 266.807 2.9424 16994.86  374.355 17032.64  530.067 16957.26  528.770 267.103 4.1617 266.511 4.1607 0.5916443      5.884842 
1 1 1 -3  9  4  o 359.793 5.3872 30970.22  923.897 31998.19  1328.85 30008.37  1285.41 365.566 7.6230 354.019 7.6143 11.54718       10.77446 
1 1 1 -3  9  5  o 231.374 2.6273 12774.04  289.854 12620.66  407.519 12931.08  412.356 229.969 3.7162 232.780 3.7149 -2.811127      5.254563 
1 1 1 -3  9  6  o 274.843 3.0169 18029.67  395.389 17909.91  557.300 18151.05  561.047 273.924 4.2666 275.762 4.2666 -1.837952      6.033865 
1 1 1 -3  9  7  o 238.372 3.3272 13743.99  358.159 14147.32  444.154 12994.12  605.618 243.489 3.8254 233.254 5.4449 10.23488       6.654324 
1 1 1 -3  9  8  o 255.301 3.5045 15691.38  403.417 15971.09  497.894 15156.79  688.321 258.699 4.0361 251.902 5.7303 6.796906       7.009011 
1 1 1 -3  9  9  o 84.279  2.2295 1694.00   89.600  0.0000    0.0000  1694.00   89.600  ?       ?      84.279  2.2295 ?              ?        
1 1 1 -3  9  10 o 94.332  1.6241 2122.46   73.054  2139.02   103.240 2105.84   103.390 94.701  2.2862 93.963  2.3075 0.7376785      3.248244 
1 1 1 -3  9  11 o 217.617 3.5746 11315.67  370.934 11283.85  523.214 11347.83  525.957 217.311 5.0491 217.924 5.0613 -0.6140289     7.149164 
1 1 1 -3  9  12 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -3  9  13 o 186.987 2.2856 8352.49   203.779 8247.83   286.139 8460.22   290.281 185.799 3.2296 188.175 3.2350 -2.376419      4.571183 
1 1 1 -3  9  14 f 52.773  1.5761 664.100   39.631  628.661   55.096  702.093   57.048  51.316  2.2516 54.231  2.2060 -2.915649      3.152176 
1 1 1 -3  9  15 o 185.937 2.2812 8269.94   202.252 8217.29   284.626 8323.62   287.450 185.340 3.2205 186.533 3.2316 -1.193130      4.562360 
1 1 1 -3  9  16 o 68.252  1.9243 1121.21   59.786  1090.11   100.137 1138.44   74.527  67.479  3.1120 69.025  2.2642 -1.546356      3.848577 
1 1 1 -3  9  17 f 182.855 2.2680 8018.08   197.738 7892.65   277.148 8148.13   282.208 181.400 3.2040 184.310 3.2110 -2.910126      4.536092 
1 1 1 -3  9  18 o 223.548 3.2104 11932.21  320.830 12629.25  568.643 11606.71  388.585 227.666 5.2379 219.430 3.7137 8.236084       6.420874 
1 1 1 -3  9  19 o 59.990  1.5794 862.173   45.169  837.744   63.157  887.750   64.624  59.120  2.2403 60.860  2.2268 -1.740810      3.158743 
1 1 1 -3  9  20 o 36.562  2.2378 330.398   35.973  303.045   63.366  343.406   43.697  35.320  3.7623 37.804  2.4240 -2.483551      4.475541 
1 1 1 -3  9  21 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -3  9  22 o 37.592  2.4051 345.053   42.899  368.407   64.651  326.681   57.342  38.687  3.5045 36.497  3.2948 2.190136       4.810156 
1 1 1 -3  9  23 o 34.557  2.6632 298.764   43.710  332.724   65.312  271.213   58.826  36.319  3.7711 32.795  3.7617 3.524128       5.326490 
1 1 1 -3  9  24 o 10.333  2.9560 1.2390    26.427  -46.3731  38.556  43.430    36.294  7.6391  3.6652 13.027  4.6388 -5.387891      5.912026 
1 1 1 -3  9  25 o 16.898  4.5512 85.987    37.494  0.0000    0.0000  85.987    37.494  ?       ?      16.898  4.5512 ?              ?        
1 1 1 -3  9  26 o 20.116  3.5271 161.366   35.579  106.717   69.314  180.915   41.457  15.132  6.1453 25.099  3.4639 -9.966538      7.054266 
1 1 1 -3  10 1  f 386.590 4.9617 35439.67  858.492 34865.86  1042.93 36645.57  1511.91 381.990 5.7256 391.191 8.1051 -9.201202      9.923434 
1 1 1 -3  10 2  o 338.889 5.1069 27429.48  825.278 27429.48  825.278 0.0000    0.0000  338.889 5.1069 ?       ?      ?              ?        
1 1 1 -3  10 3  o 141.939 2.6785 4805.68   181.292 4805.68   181.292 0.0000    0.0000  141.939 2.6785 ?       ?      ?              ?        
1 1 1 -3  10 4  o 227.546 3.6696 12363.68  398.132 12181.00  558.871 12551.92  567.311 225.839 5.1896 229.252 5.1895 -3.412674      7.339120 
1 1 1 -3  10 5  o 106.189 1.6607 2689.24   84.081  2753.39   119.409 2626.15   118.413 107.445 2.3306 104.933 2.3665 2.512505       3.321447 
1 1 1 -3  10 6  o 156.328 2.0111 5829.16   149.914 5892.73   212.734 5766.45   211.295 157.175 2.8384 155.481 2.8499 1.693604       4.022227 
1 1 1 -3  10 7  o 69.746  2.1236 1160.70   70.588  1208.24   100.011 1113.50   99.642  71.170  2.9469 68.321  3.0585 2.848610       4.247184 
1 1 1 -3  10 8  o 222.420 2.5576 11803.89  271.257 11803.47  383.235 11804.31  383.997 222.417 3.6134 222.424 3.6205 -0.7522583E-02 5.115125 
1 1 1 -3  10 9  o 183.132 2.2366 7992.92   195.202 8372.67   280.928 7638.42   271.432 187.334 3.1448 178.930 3.1812 8.403961       4.473278 
1 1 1 -3  10 10 o 247.249 2.7819 14593.44  327.986 14606.63  463.566 14580.22  464.120 247.362 3.9300 247.137 3.9383 0.2243652      5.563775 
1 1 1 -3  10 11 o 116.095 2.1750 3259.68   113.322 3348.59   139.557 3087.59   194.161 118.471 2.4704 113.718 3.5805 4.752136       4.350059 
1 1 1 -3  10 12 o 82.015  1.5840 1604.47   61.935  1571.03   86.543  1639.59   88.675  81.140  2.2367 82.891  2.2434 -1.751305      3.167953 
1 1 1 -3  10 13 o 93.489  1.6438 2084.01   73.233  1985.93   101.727 2189.54   105.511 91.207  2.3390 95.770  2.3104 -4.563042      3.287671 
1 1 1 -3  10 14 o 124.805 1.8250 3720.86   108.604 3736.45   153.059 3705.04   154.125 125.069 2.5664 124.540 2.5953 0.5293655      3.649913 
1 1 1 -3  10 15 f 95.398  1.6640 2169.59   75.594  2023.12   104.471 2330.56   109.521 92.023  2.3808 98.772  2.3253 -6.749336      3.327931 
1 1 1 -3  10 16 o 16.091  3.3408 56.814    27.103  37.872    33.783  91.025    45.402  13.107  4.4890 19.074  4.9491 -5.966947      6.681665 
1 1 1 -3  10 17 o 130.574 2.6806 4084.27   166.906 0.0000    0.0000  4084.27   166.906 ?       ?      130.574 2.6806 ?              ?        
1 1 1 -3  10 18 o 97.680  2.3946 2297.75   111.520 2243.71   156.801 2353.07   158.640 96.512  3.4071 98.848  3.3656 -2.336182      4.789111 
1 1 1 -3  10 19 f 47.183  2.0272 532.391   42.890  545.809   75.056  525.885   52.264  47.548  3.3103 46.818  2.3411 0.7307053      4.054474 
1 1 1 -3  10 20 f 78.510  2.0041 1469.73   70.472  1536.18   124.145 1438.14   85.601  79.656  3.2684 77.364  2.3204 2.291595       4.008283 
1 1 1 -3  10 21 o 59.234  2.1153 838.106   58.517  916.232   94.320  789.218   74.612  61.360  3.2236 57.109  2.7398 4.250874       4.230606 
1 1 1 -3  10 22 o 42.048  2.4076 433.246   47.851  456.999   73.392  415.683   63.109  42.969  3.5819 41.127  3.2180 1.842503       4.815116 
1 1 1 -3  10 23 f 35.432  2.2888 313.292   38.413  267.929   53.133  362.964   55.600  32.658  3.4119 38.206  3.0518 -5.548069      4.577609 
1 1 1 -3  10 24 o 31.306  2.4688 255.080   36.740  262.477   50.586  246.823   53.447  31.907  3.3248 30.704  3.6504 1.202467       4.937583 
1 1 1 -3  10 25 o 15.581  3.6849 87.735    36.052  20.012    77.176  106.639   40.775  12.555  5.7440 18.607  4.6174 -6.052201      7.369813 
1 1 1 -3  11 1  o 440.881 4.5802 46459.22  962.904 46675.38  1365.59 46245.48  1357.95 441.901 6.4806 439.862 6.4742 2.038635       9.160404 
1 1 1 -3  11 2  o 457.338 6.7031 50002.16  1461.82 50002.16  1461.82 0.0000    0.0000  457.338 6.7031 ?       ?      ?              ?        
1 1 1 -3  11 3  o 335.120 5.0496 26816.48  806.934 26816.48  806.934 0.0000    0.0000  335.120 5.0496 ?       ?      ?              ?        
1 1 1 -3  11 4  o 101.628 2.2976 2463.94   111.335 2508.90   157.866 2419.46   157.040 102.550 3.2283 100.705 3.2702 1.845215       4.595226 
1 1 1 -3  11 5  o 88.410  1.5641 1863.98   65.938  1847.40   92.810  1880.89   93.699  88.013  2.2114 88.807  2.2126 -0.7940216     3.128249 
1 1 1 -3  11 6  f 227.423 3.1809 12367.24  325.441 12411.40  399.233 12279.78  561.856 228.072 3.6709 226.775 5.1958 1.297531       6.361712 
1 1 1 -3  11 7  o 173.086 4.2896 7150.45   354.044 7150.45   354.044 0.0000    0.0000  173.086 4.2896 ?       ?      ?              ?        
1 1 1 -3  11 8  o 187.172 2.7884 8457.92   235.362 8669.76   291.097 8057.99   399.973 190.627 3.2024 183.716 4.5656 6.911072       5.576754 
1 1 1 -3  11 9  o 259.967 2.8932 16131.26  358.622 16421.04  511.023 15850.07  503.399 262.267 4.0861 257.667 4.0971 4.600891       5.786410 
1 1 1 -3  11 10 o 402.420 4.2234 38743.07  810.436 39049.37  1150.17 38441.04  1142.14 404.001 5.9703 400.840 5.9754 3.160400       8.446871 
1 1 1 -3  11 11 o 167.001 2.1169 6656.16   168.550 6529.95   235.988 6787.59   240.817 165.385 2.9923 168.616 2.9951 -3.230957      4.233739 
1 1 1 -3  11 12 o 79.564  2.2231 1510.86   84.343  1510.86   84.343  0.0000    0.0000  79.564  2.2231 ?       ?      ?              ?        
1 1 1 -3  11 13 o 95.656  2.0023 2138.72   86.469  2331.59   151.445 2045.43   105.325 98.757  3.2159 92.554  2.3865 6.203049       4.004642 
1 1 1 -3  11 14 o 70.668  1.5697 1192.62   52.892  1201.18   74.476  1183.91   75.129  70.925  2.2021 70.411  2.2376 0.5135574      3.139451 
1 1 1 -3  11 15 o 94.825  1.6610 2148.21   75.093  2119.87   105.122 2177.74   107.308 94.187  2.3406 95.463  2.3573 -1.275490      3.321917 
1 1 1 -3  11 16 o 96.354  2.3771 2228.21   109.173 2263.14   152.963 2191.95   155.865 97.135  3.3024 95.574  3.4200 1.560600       4.754199 
1 1 1 -3  11 17 f 30.793  1.8155 228.821   26.462  252.544   36.709  203.158   38.179  32.478  2.3703 29.108  2.7506 3.369150       3.630992 
1 1 1 -3  11 18 o 108.329 2.4848 2831.94   128.351 2869.55   181.895 2794.63   181.140 109.051 3.4979 107.607 3.5302 1.444847       4.969638 
1 1 1 -3  11 19 o 91.989  2.0463 2024.92   84.936  2080.76   146.859 1996.86   104.116 92.786  3.3192 91.192  2.3943 1.594147       4.092646 
1 1 1 -3  11 20 o 72.474  1.9830 1316.80   61.003  1157.47   112.655 1382.90   72.563  69.033  3.4222 75.916  2.0045 -6.882278      3.966069 
1 1 1 -3  11 21 o 22.400  3.3351 129.878   34.420  128.637   50.593  130.949   46.964  22.239  4.9028 22.562  4.5227 -0.3225937     6.670219 
1 1 1 -3  11 22 o 31.551  2.6856 253.807   39.356  308.005   54.676  195.533   56.695  35.315  3.2468 27.787  4.2788 7.528816       5.371195 
1 1 1 -3  11 23 o 52.054  2.1052 680.013   51.922  729.044   71.474  625.224   75.555  54.212  2.7648 49.896  3.1755 4.316547       4.210467 
1 1 1 -3  11 24 o 42.945  2.1092 472.103   43.161  454.151   59.654  491.826   62.526  42.101  2.9714 43.789  2.9944 -1.687901      4.218493 
1 1 1 -3  11 25 o 9.1259  4.0768 2.7343    36.234  0.0000    0.0000  2.7343    36.234  ?       ?      9.1259  4.0768 ?              ?        
1 1 1 -3  12 1  o 140.684 2.6878 4720.78   180.311 4720.78   180.311 0.0000    0.0000  140.684 2.6878 ?       ?      ?              ?        
1 1 1 -3  12 2  o 105.280 2.3428 2643.50   117.618 2643.50   117.618 0.0000    0.0000  105.280 2.3428 ?       ?      ?              ?        
1 1 1 -3  12 3  o 218.769 3.5585 11419.04  371.220 11419.04  371.220 0.0000    0.0000  218.769 3.5585 ?       ?      ?              ?        
1 1 1 -3  12 4  o 224.914 3.6387 12077.16  390.229 11914.90  548.239 12243.79  555.567 223.383 5.1468 226.445 5.1451 -3.062164      7.277456 
1 1 1 -3  12 5  o 168.646 2.1081 6784.54   169.528 6780.87   239.537 6788.23   239.962 168.600 2.9794 168.692 2.9831 -0.9138489E-01 4.216136 
1 1 1 -3  12 6  o 69.539  2.0918 1153.24   69.362  1153.24   69.362  0.0000    0.0000  69.539  2.0918 ?       ?      ?              ?        
1 1 1 -3  12 7  o 59.546  2.1001 846.741   59.540  900.785   84.210  792.715   84.195  61.449  2.8739 57.643  3.0631 3.805996       4.200177 
1 1 1 -3  12 8  o 129.942 1.8335 4026.46   113.565 4189.44   162.141 3869.51   159.112 132.523 2.5658 127.361 2.6199 5.161957       3.667037 
1 1 1 -3  12 9  o 114.485 2.4494 3126.76   133.720 3126.76   133.720 0.0000    0.0000  114.485 2.4494 ?       ?      ?              ?        
1 1 1 -3  12 10 o 91.197  1.6153 1982.16   70.199  1884.74   97.617  2086.48   101.022 88.878  2.3033 93.515  2.2654 -4.636818      3.230691 
1 1 1 -3  12 11 o 182.520 2.2402 7956.67   194.957 7861.85   273.553 8054.54   277.921 181.416 3.1622 183.625 3.1740 -2.208389      4.480359 
1 1 1 -3  12 12 o 81.917  2.2661 1601.91   88.517  0.0000    0.0000  1601.91   88.517  ?       ?      81.917  2.2661 ?              ?        
1 1 1 -3  12 13 o 174.180 3.0945 7253.23   256.649 6783.40   352.883 7780.81   373.944 168.203 4.3996 180.156 4.3529 -11.95280      6.189032 
1 1 1 -3  12 14 o 127.360 1.8416 3875.23   111.817 3788.72   156.240 3966.06   160.098 125.904 2.6024 128.816 2.6063 -2.912498      3.683128 
1 1 1 -3  12 15 o 49.963  1.5679 596.091   37.323  585.710   51.541  607.536   54.118  49.508  2.1832 50.418  2.2510 -0.9104080     3.135842 
1 1 1 -3  12 16 o 67.295  2.2175 1087.16   71.069  1099.99   98.387  1073.15   102.769 67.723  3.0466 66.868  3.2230 0.8546982      4.435048 
1 1 1 -3  12 17 o 166.037 2.1436 6618.92   169.650 6419.45   235.924 6832.51   244.129 163.451 3.0269 168.624 3.0361 -5.172684      4.287232 
1 1 1 -3  12 18 o 81.249  3.2422 1592.02   125.615 1592.02   125.615 0.0000    0.0000  81.249  3.2422 ?       ?      ?              ?        
1 1 1 -3  12 19 o 104.982 3.5028 2671.43   175.353 2671.43   175.353 0.0000    0.0000  104.982 3.5028 ?       ?      ?              ?        
1 1 1 -3  12 20 o 52.165  2.1824 663.113   53.455  640.379   82.332  679.680   70.283  51.306  3.3653 53.025  2.7797 -1.719334      4.364812 
1 1 1 -3  12 21 o 78.869  2.1251 1511.19   78.071  1549.78   125.121 1486.59   99.905  79.504  3.3004 78.235  2.6779 1.268326       4.250145 
1 1 1 -3  12 22 o 22.806  3.3218 139.840   35.245  160.376   47.501  114.688   52.570  25.171  3.9575 20.440  5.3362 4.731134       6.643517 
1 1 1 -3  12 23 o 44.644  2.3642 517.014   48.805  556.738   63.605  460.141   76.107  47.177  2.8274 42.111  3.7901 5.066368       4.728487 
1 1 1 -3  12 24 o 39.706  2.7997 404.826   53.008  404.826   53.008  0.0000    0.0000  39.706  2.7997 ?       ?      ?              ?        
1 1 1 -3  12 25 o 18.611  3.6137 117.260   33.145  154.920   51.685  90.954    43.197  21.176  5.1646 16.045  5.0560 5.131638       7.227466 
1 1 1 -3  13 1  o 218.480 2.5249 11388.07  263.034 11525.03  374.019 11254.05  369.987 219.779 3.5688 217.180 3.5726 2.599289       5.049756 
1 1 1 -3  13 2  o 245.540 3.8995 14387.18  456.581 14387.18  456.581 0.0000    0.0000  245.540 3.8995 ?       ?      ?              ?        
1 1 1 -3  13 3  o 302.686 4.6238 21871.35  667.379 21871.35  667.379 0.0000    0.0000  302.686 4.6238 ?       ?      ?              ?        
1 1 1 -3  13 4  o 288.125 4.4425 19836.53  610.305 20169.03  869.417 19513.51  856.923 290.506 6.2761 285.744 6.2890 4.761230       8.884901 
1 1 1 -3  13 5  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -3  13 6  o 238.527 2.6963 13576.96  306.650 13804.75  436.710 13355.40  430.690 240.500 3.8080 236.553 3.8182 3.947220       5.392509 
1 1 1 -3  13 7  o 154.252 2.8380 5680.06   208.748 5640.76   293.952 5720.04   296.493 153.714 4.0103 154.790 4.0169 -1.076065      5.676096 
1 1 1 -3  13 8  o 129.089 2.5768 3975.66   158.620 3975.66   158.620 0.0000    0.0000  129.089 2.5768 ?       ?      ?              ?        
1 1 1 -3  13 9  o 202.135 2.3927 9751.89   230.574 9505.09   322.163 10011.07  330.144 199.514 3.3863 204.755 3.3813 -5.241974      4.785412 
1 1 1 -3  13 10 o 88.851  1.6010 1883.90   67.832  1870.95   95.500  1897.08   96.363  88.543  2.2619 89.159  2.2665 -0.6159821     3.202066 
1 1 1 -3  13 11 o 25.722  1.7789 157.697   21.777  144.304   30.159  172.288   31.479  24.583  2.5728 26.862  2.4575 -2.279863      3.557898 
1 1 1 -3  13 12 o 115.570 1.7607 3189.95   97.024  3193.40   136.558 3186.42   137.878 115.634 2.4766 115.506 2.5033 0.1285172      3.521323 
1 1 1 -3  13 13 o 132.525 2.6594 4201.66   167.880 4486.63   241.827 3936.56   233.243 136.866 3.7053 128.184 3.8159 8.681915       5.318851 
1 1 1 -3  13 14 o 132.161 1.8788 4174.90   118.377 4078.13   165.211 4277.00   169.700 130.589 2.6531 133.734 2.6611 -3.145020      3.757685 
1 1 1 -3  13 15 f 78.828  2.2196 1485.64   83.434  1485.64   83.434  0.0000    0.0000  78.828  2.2196 ?       ?      ?              ?        
1 1 1 -3  13 16 o 76.804  1.9539 1390.53   66.846  1349.37   80.616  1481.10   119.591 75.089  2.2515 78.520  3.1940 -3.431198      3.907800 
1 1 1 -3  13 17 o 92.160  2.0470 2036.34   84.972  2057.06   146.862 2025.91   104.180 92.391  3.3335 91.929  2.3766 0.4618225      4.093941 
1 1 1 -3  13 18 o 53.534  3.2225 691.877   82.264  691.877   82.264  0.0000    0.0000  53.534  3.2225 ?       ?      ?              ?        
1 1 1 -3  13 19 o 84.048  1.9605 1732.88   70.274  1637.65   131.466 1770.98   83.150  82.179  3.3548 85.917  2.0296 -3.738091      3.920964 
1 1 1 -3  13 20 o 151.441 2.4026 5591.08   152.159 5614.79   297.620 5582.69   177.046 150.801 4.1388 152.081 2.4413 -1.280518      4.805202 
1 1 1 -3  13 21 f 29.300  2.7418 214.007   38.298  220.624   54.592  207.594   53.740  29.756  3.8475 28.844  3.9071 0.9114189      5.483509 
1 1 1 -3  13 22 o 13.125  3.3079 38.148    28.414  63.949    38.007  5.4544    42.783  15.450  4.7222 10.799  4.6336 4.651111       6.615819 
1 1 1 -3  13 23 o 18.994  3.3107 109.505   32.620  146.018   42.146  54.957    51.513  23.577  3.7487 14.411  5.4581 9.166294       6.621428 
1 1 1 -3  13 24 o 43.694  1.9771 496.241   41.139  497.788   56.841  494.539   59.617  43.866  2.7174 43.522  2.8726 0.3432884      3.954236 
1 1 1 -3  14 1  o 101.057 1.6398 2435.50   78.988  2339.49   110.973 2534.08   112.454 99.039  2.3498 103.076 2.2879 -4.037544      3.279630 
1 1 1 -3  14 2  o 102.374 1.6373 2499.19   79.912  2571.24   113.838 2429.19   112.206 103.829 2.2993 100.920 2.3316 2.909317       3.274609 
1 1 1 -3  14 3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -3  14 4  o 226.128 3.6888 12061.01  395.159 14026.25  597.213 10530.57  527.024 242.309 5.1687 209.947 5.2643 32.36240       7.377512 
1 1 1 -3  14 5  o 164.661 2.0790 6465.68   163.202 6289.23   228.000 6651.09   233.711 162.358 2.9450 166.964 2.9354 -4.605820      4.158077 
1 1 1 -3  14 6  o 268.411 2.9685 17202.27  379.931 17081.01  534.645 17325.97  540.002 267.456 4.1921 269.366 4.2041 -1.909851      5.937009 
1 1 1 -3  14 7  o 160.033 2.5193 6133.67   181.088 6172.16   221.948 6057.02   313.198 160.824 2.8941 159.243 4.1245 1.580093       5.038647 
1 1 1 -3  14 8  o 135.203 2.6351 4362.57   169.890 4362.57   169.890 0.0000    0.0000  135.203 2.6351 ?       ?      ?              ?        
1 1 1 -3  14 9  f 424.068 4.4474 43179.23  899.256 42559.02  1261.66 43819.65  1282.06 420.975 6.2850 427.160 6.2941 -6.184875      8.894802 
1 1 1 -3  14 10 o 144.675 2.3621 4936.84   153.657 5201.12   269.339 4809.32   187.089 147.449 3.8307 141.901 2.7649 5.548019       4.724292 
1 1 1 -3  14 11 o 45.590  1.5245 496.355   33.126  504.438   46.412  487.961   47.296  45.969  2.1173 45.210  2.1938 0.7589645      3.048914 
1 1 1 -3  14 12 o 121.437 1.7972 3520.61   104.032 3401.64   144.975 3646.90   149.370 119.323 2.5479 123.551 2.5353 -4.227943      3.594420 
1 1 1 -3  14 13 o 117.804 2.5244 3321.79   141.713 3164.05   197.084 3490.64   203.917 114.907 3.5969 120.701 3.5429 -5.793724      5.048726 
1 1 1 -3  14 14 o 58.765  1.5584 824.248   43.638  783.730   60.510  868.155   62.991  57.262  2.2161 60.269  2.1918 -3.006947      3.116881 
1 1 1 -3  14 15 o 53.016  1.5562 671.961   39.307  664.753   54.355  679.862   56.911  52.721  2.1621 53.311  2.2387 -0.5898209     3.112334 
1 1 1 -3  14 16 o 40.817  1.9797 399.172   36.770  402.450   62.196  397.410   45.590  40.905  3.1886 40.730  2.3473 0.1755371      3.959461 
1 1 1 -3  14 17 o 73.744  1.9647 1304.77   65.289  1316.04   112.695 1299.07   80.101  73.883  3.1987 73.605  2.2822 0.2779846      3.929402 
1 1 1 -3  14 18 o 75.463  3.2017 1376.36   115.212 1376.36   115.212 0.0000    0.0000  75.463  3.2017 ?       ?      ?              ?        
1 1 1 -3  14 19 o 91.427  2.0860 2052.31   85.777  1931.31   145.797 2116.36   106.078 89.095  3.4317 93.758  2.3727 -4.662361      4.172080 
1 1 1 -3  14 20 o 54.995  2.0298 767.817   47.240  662.494   87.040  811.795   56.244  51.932  3.5148 58.058  2.0316 -6.125523      4.059689 
1 1 1 -3  14 21 o 74.262  1.9218 1351.81   67.949  1424.95   95.559  1277.00   96.639  76.363  2.6243 72.162  2.8084 4.200157       3.843692 
1 1 1 -3  14 22 o 26.369  2.8409 180.373   35.363  179.211   46.854  181.912   53.907  26.426  3.7183 26.313  4.2963 0.1125565      5.681870 
1 1 1 -3  14 23 o 20.272  3.3253 113.662   30.304  97.855    37.215  144.769   52.208  18.544  4.2933 22.001  5.0793 -3.456736      6.650690 
1 1 1 -3  14 24 o 28.161  2.2246 212.380   29.688  195.358   39.400  234.739   45.157  26.953  3.0656 29.369  3.2245 -2.415449      4.449169 
1 1 1 -3  15 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -3  15 2  o 357.971 5.3831 30626.05  918.879 30626.05  918.879 0.0000    0.0000  357.971 5.3831 ?       ?      ?              ?        
1 1 1 -3  15 3  o 208.670 3.4468 10392.39  342.970 10392.39  342.970 0.0000    0.0000  208.670 3.4468 ?       ?      ?              ?        
1 1 1 -3  15 4  o 152.724 2.8118 5563.91   204.666 5334.50   284.746 5809.09   294.375 149.469 3.9951 155.978 3.9578 -6.509338      5.623605 
1 1 1 -3  15 5  o 234.051 2.6619 13078.44  297.065 12901.36  417.083 13260.77  423.210 232.443 3.7629 235.658 3.7661 -3.215271      5.323812 
1 1 1 -3  15 6  o 180.876 2.2134 7809.58   190.894 7927.43   270.981 7693.48   268.960 182.231 3.1184 179.520 3.1419 2.710785       4.426741 
1 1 1 -3  15 7  o 43.897  2.0485 459.729   42.879  459.729   42.879  0.0000    0.0000  43.897  2.0485 ?       ?      ?              ?        
1 1 1 -3  15 8  o 51.308  1.4710 627.820   35.971  599.998   50.266  657.023   51.498  50.143  2.1022 52.473  2.0581 -2.329727      2.941975 
1 1 1 -3  15 9  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -3  15 10 o 141.102 2.7137 4764.69   182.572 4698.68   255.958 4833.06   260.491 140.108 3.8311 142.096 3.8444 -1.987457      5.427423 
1 1 1 -3  15 11 o 109.564 1.7213 2867.69   89.919  2903.11   126.830 2831.90   127.503 110.247 2.4125 108.882 2.4557 1.364189       3.442522 
1 1 1 -3  15 12 o 99.434  1.6698 2359.89   79.131  2266.81   110.001 2459.73   113.917 97.403  2.3683 101.465 2.3545 -4.061455      3.339527 
1 1 1 -3  15 13 o 122.776 2.5745 3616.44   150.693 3720.06   214.091 3514.70   212.148 124.526 3.6054 121.025 3.6761 3.500664       5.149025 
1 1 1 -3  15 14 o 134.975 1.9016 4361.00   122.366 4272.08   170.806 4454.76   175.387 133.564 2.6818 136.387 2.6968 -2.822433      3.803258 
1 1 1 -3  15 15 o 48.730  1.9455 575.514   42.444  551.928   73.273  587.425   52.069  47.919  3.2066 49.542  2.2041 -1.622189      3.891076 
1 1 1 -3  15 16 o 52.672  1.9465 673.091   46.180  645.893   78.761  687.339   57.007  51.785  3.1895 53.559  2.2321 -1.773365      3.892964 
1 1 1 -3  15 17 o 51.238  1.9057 611.800   44.596  699.266   76.811  567.324   54.773  53.861  2.9906 48.614  2.3628 5.247723       3.811398 
1 1 1 -3  15 18 o 41.895  2.1765 423.149   42.640  431.405   67.508  417.670   54.999  42.177  3.3566 41.612  2.7718 0.5652313      4.353065 
1 1 1 -3  15 19 o 73.041  2.0032 1304.14   65.886  1257.42   112.457 1328.56   81.301  71.834  3.2830 74.248  2.2963 -2.414200      4.006393 
1 1 1 -3  15 20 o 50.054  2.8233 611.327   67.386  0.0000    0.0000  611.327   67.386  ?       ?      50.054  2.8233 ?              ?        
1 1 1 -3  15 21 o 14.236  3.4654 49.813    28.122  42.832    36.478  60.042    44.152  13.267  4.6579 15.206  5.1322 -1.938931      6.930703 
1 1 1 -3  15 22 o 39.630  2.1465 397.181   40.521  390.896   55.861  404.161   58.867  39.343  2.9775 39.918  3.0926 -0.5742493     4.292984 
1 1 1 -3  15 23 o 9.6809  2.9426 10.383    24.147  19.241    28.957  -9.8345   43.750  9.9022  3.9892 9.4597  4.3268 0.4424953      5.885132 
1 1 1 -3  15 24 o 12.968  3.2415 53.424    24.662  41.981    31.617  71.204    39.411  11.647  4.3035 14.289  4.8487 -2.641524      6.483059 
1 1 1 -3  16 1  o 239.066 3.8344 13651.27  437.118 13651.27  437.118 0.0000    0.0000  239.066 3.8344 ?       ?      ?              ?        
1 1 1 -3  16 2  o 209.626 3.4669 10492.65  346.549 10492.65  346.549 0.0000    0.0000  209.626 3.4669 ?       ?      ?              ?        
1 1 1 -3  16 3  o 257.908 2.8778 15872.53  353.684 16613.79  510.634 15188.97  490.352 263.690 4.0610 252.127 4.0786 11.56288       5.755560 
1 1 1 -3  16 4  o 127.219 3.6183 3865.95   219.500 0.0000    0.0000  3865.95   219.500 ?       ?      127.219 3.6183 ?              ?        
1 1 1 -3  16 5  o 269.087 2.9781 17310.09  382.098 17620.88  544.255 17008.02  536.562 271.470 4.2043 266.705 4.2190 4.765381       5.956203 
1 1 1 -3  16 6  o 157.779 2.0292 5944.45   152.669 5951.52   215.765 5937.36   216.049 157.873 2.8661 157.684 2.8733 0.1884918      4.058375 
1 1 1 -3  16 7  o 133.974 1.8586 4281.36   118.662 4077.34   165.064 4499.57   170.705 130.673 2.6490 137.275 2.6078 -6.602417      3.717252 
1 1 1 -3  16 8  o 75.700  1.8770 1366.11   63.945  1376.32   110.711 1361.00   78.332  75.890  3.0593 75.509  2.1755 0.3809280      3.753936 
1 1 1 -3  16 9  o 83.892  1.5690 1679.39   62.747  1626.80   87.700  1734.55   89.813  82.546  2.2280 85.237  2.2097 -2.690773      3.137963 
1 1 1 -3  16 10 o 192.170 3.2814 8861.45   300.648 8690.57   420.918 9039.43   429.576 190.280 4.6390 194.061 4.6422 -3.780716      6.562756 
1 1 1 -3  16 11 o 108.133 1.7112 2793.59   88.230  2769.35   123.804 2818.60   125.772 107.657 2.4116 108.609 2.4285 -0.9514923     3.422497 
1 1 1 -3  16 12 o 55.273  1.5242 728.896   40.143  696.287   55.587  764.437   58.033  53.982  2.1594 56.563  2.1516 -2.580563      3.048359 
1 1 1 -3  16 13 o 106.613 1.7275 2711.93   87.694  2534.30   120.630 2911.01   127.707 102.918 2.4580 110.307 2.4279 -7.388855      3.454924 
1 1 1 -3  16 14 o 28.717  2.2645 201.703   29.100  187.331   49.819  209.146   35.852  27.886  3.7465 29.547  2.5446 -1.660795      4.528909 
1 1 1 -3  16 15 o 54.903  1.8951 733.895   44.218  700.287   83.482  747.001   52.132  53.931  3.2462 55.874  1.9566 -1.943027      3.790274 
1 1 1 -3  16 16 o 62.405  1.9020 963.450   50.034  876.843   94.430  997.255   58.997  60.273  3.2856 64.538  1.9170 -4.265572      3.803936 
1 1 1 -3  16 17 o 52.926  1.9530 673.103   46.733  680.628   80.155  669.228   57.521  53.063  3.1678 52.790  2.2850 0.2727585      3.905961 
1 1 1 -3  16 18 o 78.545  2.0153 1513.44   71.195  1425.59   121.050 1559.90   88.030  76.580  3.3149 80.510  2.2930 -3.930153      4.030664 
1 1 1 -3  16 19 o 55.209  1.8881 740.958   45.333  735.907   83.120  743.097   54.085  54.876  3.1764 55.542  2.0421 -0.6654282     3.776227 
1 1 1 -3  16 20 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -3  16 21 o 55.169  1.9960 755.421   52.456  732.017   72.215  781.565   76.324  54.292  2.7894 56.046  2.8559 -1.753445      3.992073 
1 1 1 -3  16 22 o 11.820  3.1350 21.965    25.969  -8.1692   33.783  65.484    40.599  8.6327  3.8900 15.007  4.9175 -6.374269      6.270089 
1 1 1 -3  16 23 o 12.895  4.2575 49.928    30.412  49.928    30.412  0.0000    0.0000  12.895  4.2575 ?       ?      ?              ?        
1 1 1 -3  17 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -3  17 2  f 77.992  2.1451 1451.51   79.776  1451.51   79.776  0.0000    0.0000  77.992  2.1451 ?       ?      ?              ?        
1 1 1 -3  17 3  o 127.830 2.5544 3900.88   155.703 3900.88   155.703 0.0000    0.0000  127.830 2.5544 ?       ?      ?              ?        
1 1 1 -3  17 4  o 207.327 3.4352 10273.30  339.620 10273.30  339.620 0.0000    0.0000  207.327 3.4352 ?       ?      ?              ?        
1 1 1 -3  17 5  o 143.388 1.9232 4908.94   131.464 5073.50   187.387 4749.43   184.483 145.756 2.6961 141.020 2.7434 4.736008       3.846437 
1 1 1 -3  17 6  o 147.143 1.9518 5171.53   136.949 5148.28   192.956 5195.14   194.402 146.810 2.7563 147.476 2.7644 -0.6658783     3.903681 
1 1 1 -3  17 7  o 144.592 1.9359 4994.49   133.474 5054.78   188.984 4934.47   188.537 145.464 2.7245 143.720 2.7511 1.744202       3.871855 
1 1 1 -3  17 8  o 140.994 2.7230 4757.16   183.021 4606.97   255.575 4915.26   262.214 138.709 3.8640 143.279 3.8379 -4.570038      5.446068 
1 1 1 -3  17 9  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -3  17 10 o 104.793 2.3769 2627.76   118.732 2554.02   165.401 2706.16   170.543 103.278 3.3585 106.308 3.3642 -3.030762      4.753712 
1 1 1 -3  17 11 o 67.939  1.5292 1102.27   49.525  1069.89   69.160  1136.35   70.953  66.915  2.1674 68.963  2.1576 -2.047775      3.058300 
1 1 1 -3  17 12 o 49.569  1.5260 587.435   36.031  588.242   49.830  586.550   52.159  49.608  2.1065 49.530  2.2084 0.7760620E-01  3.051934 
1 1 1 -3  17 13 o 129.783 2.2876 4026.69   133.663 4104.28   231.770 3988.02   163.611 130.560 3.7228 129.007 2.6596 1.553299       4.575212 
1 1 1 -3  17 14 f 97.350  1.9954 2320.17   81.327  2181.23   156.560 2371.51   95.175  95.146  3.4507 99.555  2.0048 -4.409317      3.990852 
1 1 1 -3  17 15 f 76.991  2.2920 1421.36   84.147  0.0000    0.0000  1421.36   84.147  ?       ?      76.991  2.2920 ?              ?        
1 1 1 -3  17 16 o 109.552 2.1801 2925.75   107.565 2805.74   183.360 2988.72   132.821 107.592 3.5739 111.511 2.4979 -3.918526      4.360278 
1 1 1 -3  17 17 o 99.225  2.1138 2402.22   94.573  2314.83   161.002 2448.26   116.858 97.596  3.4595 100.854 2.4299 -3.258247      4.227603 
1 1 1 -3  17 18 o 34.033  2.1187 282.592   32.661  277.863   55.355  285.118   40.452  33.710  3.4436 34.356  2.4692 -0.6457443     4.237381 
1 1 1 -3  17 19 o 42.127  1.9687 425.791   36.484  452.305   66.619  414.432   43.604  42.869  3.2589 41.386  2.2095 1.482830       3.937327 
1 1 1 -3  17 20 o 52.570  2.9003 683.436   72.704  0.0000    0.0000  683.436   72.704  ?       ?      52.570  2.9003 ?              ?        
1 1 1 -3  17 21 o 31.628  2.3915 255.951   35.881  250.358   48.165  262.925   53.786  31.344  3.2226 31.913  3.5345 -0.5691280     4.783026 
1 1 1 -3  17 22 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -3  17 23 o 18.302  3.9073 100.677   33.062  100.677   33.062  0.0000    0.0000  18.302  3.9073 ?       ?      ?              ?        
1 1 1 -3  18 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -3  18 2  o 218.262 3.5806 11393.80  372.662 11393.80  372.662 0.0000    0.0000  218.262 3.5806 ?       ?      ?              ?        
1 1 1 -3  18 3  o 46.778  1.4282 523.099   31.772  567.840   44.976  478.534   44.888  48.779  1.9336 44.776  2.1023 4.003601       2.856329 
1 1 1 -3  18 4  o 132.420 2.5962 4188.01   163.933 4188.01   163.933 0.0000    0.0000  132.420 2.5962 ?       ?      ?              ?        
1 1 1 -3  18 5  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -3  18 6  o 50.390  2.0376 606.108   48.961  0.0000    0.0000  606.108   48.961  ?       ?      50.390  2.0376 ?              ?        
1 1 1 -3  18 7  o 129.552 2.5987 4010.10   160.542 0.0000    0.0000  4010.10   160.542 ?       ?      129.552 2.5987 ?              ?        
1 1 1 -3  18 8  o 98.683  2.3531 2328.72   110.491 2546.90   158.861 2124.27   153.778 103.167 3.2292 94.198  3.4235 8.968872       4.706165 
1 1 1 -3  18 9  o 121.169 1.7811 3509.46   102.906 3503.47   144.870 3515.55   146.201 121.066 2.5094 121.272 2.5282 -0.2061310     3.562142 
1 1 1 -3  18 10 o 107.969 2.4067 2795.26   123.795 2950.54   176.038 2643.33   174.122 110.949 3.3274 104.989 3.4780 5.960503       4.813303 
1 1 1 -3  18 11 o 89.620  3.2486 1926.69   138.831 1926.69   138.831 0.0000    0.0000  89.620  3.2486 ?       ?      ?              ?        
1 1 1 -3  18 12 o 82.936  1.9684 1651.26   73.286  1642.10   127.053 1655.83   89.715  82.686  3.2223 83.185  2.2617 -0.4991684     3.936850 
1 1 1 -3  18 13 o 109.110 2.1385 2862.14   105.093 2857.59   181.132 2864.46   129.031 108.902 3.4880 109.318 2.4753 -0.4153214     4.277043 
1 1 1 -3  18 14 o 85.317  1.8930 1722.32   68.236  1805.56   133.133 1692.66   79.468  86.550  3.2258 84.084  1.9820 2.465630       3.786029 
1 1 1 -3  18 15 o 47.110  2.6300 533.722   59.082  0.0000    0.0000  533.722   59.082  ?       ?      47.110  2.6300 ?              ?        
1 1 1 -3  18 16 o 46.436  1.9513 516.294   41.187  532.316   70.175  507.874   50.871  46.904  3.1375 45.967  2.3208 0.9370499      3.902624 
1 1 1 -3  18 17 o 51.575  1.9398 641.220   43.344  648.981   80.404  638.041   51.462  51.639  3.2652 51.511  2.0951 0.1280708      3.879593 
1 1 1 -3  18 18 o 27.037  2.2668 193.664   25.617  145.765   45.989  215.213   30.846  24.218  3.9824 29.857  2.1666 -5.639675      4.533593 
1 1 1 -3  18 19 o 19.767  3.3014 104.271   30.672  93.917    42.808  115.194   43.969  18.705  4.7812 20.829  4.5539 -2.123318      6.602871 
1 1 1 -3  18 20 o 38.570  3.2653 375.739   60.056  0.0000    0.0000  375.739   60.056  ?       ?      38.570  3.2653 ?              ?        
1 1 1 -3  18 21 o 8.9300  2.7978 -8.4249   23.402  -23.8909  29.848  16.252    37.702  7.2560  3.4050 10.604  4.4404 -3.348051      5.595661 
1 1 1 -3  18 22 o 25.594  2.4224 179.971   29.231  185.084   39.097  173.490   44.018  26.291  3.1185 24.897  3.7077 1.394503       4.844772 
1 1 1 -3  19 1  o 17.260  2.4628 71.151    20.269  71.151    20.269  0.0000    0.0000  17.260  2.4628 ?       ?      ?              ?        
1 1 1 -3  19 2  o 39.271  2.0156 368.147   37.745  368.147   37.745  0.0000    0.0000  39.271  2.0156 ?       ?      ?              ?        
1 1 1 -3  19 3  o 81.133  2.1546 1571.62   83.359  1571.62   83.359  0.0000    0.0000  81.133  2.1546 ?       ?      ?              ?        
1 1 1 -3  19 4  o 54.590  1.4218 711.402   37.009  711.332   52.131  711.473   52.549  54.587  2.0027 54.592  2.0186 -0.4852295E-02 2.843530 
1 1 1 -3  19 5  o 168.454 2.9904 6785.40   240.208 6785.40   240.208 0.0000    0.0000  168.454 2.9904 ?       ?      ?              ?        
1 1 1 -3  19 6  o 59.348  1.4511 841.346   41.048  866.733   57.903  815.699   58.199  60.250  2.0154 58.446  2.0882 1.803745       2.902160 
1 1 1 -3  19 7  o 102.168 1.6515 2493.94   80.444  2563.99   114.239 2425.04   113.297 103.593 2.3126 100.743 2.3584 2.850235       3.303070 
1 1 1 -3  19 8  o 117.771 1.7553 3315.37   98.569  3268.76   138.214 3363.62   140.612 116.930 2.4788 118.613 2.4860 -1.683601      3.510690 
1 1 1 -3  19 9  f 29.362  1.9133 196.996   25.279  234.363   45.302  180.100   30.462  31.278  3.0374 27.446  2.3276 3.832094       3.826639 
1 1 1 -3  19 10 f 99.079  3.3208 2356.24   156.893 0.0000    0.0000  2356.24   156.893 ?       ?      99.079  3.3208 ?              ?        
1 1 1 -3  19 11 o 61.790  1.8045 933.144   46.831  875.135   89.684  954.891   54.912  60.372  3.1153 63.209  1.8218 -2.836990      3.608907 
1 1 1 -3  19 12 o 68.841  1.9109 1139.81   58.983  1129.20   102.387 1145.08   72.160  68.525  3.1334 69.157  2.1882 -0.6312943     3.821790 
1 1 1 -3  19 13 o 25.104  2.2176 146.775   25.168  167.501   44.326  136.914   30.574  26.335  3.5298 23.874  2.6856 2.461023       4.435287 
1 1 1 -3  19 14 o 45.181  1.9542 480.651   39.430  521.377   70.456  462.078   47.579  46.477  3.1791 43.885  2.2736 2.591789       3.908451 
1 1 1 -3  19 15 o 29.298  3.2534 207.804   45.454  0.0000    0.0000  207.804   45.454  ?       ?      29.298  3.2534 ?              ?        
1 1 1 -3  19 16 o 24.186  2.8722 163.559   27.629  110.002   50.807  186.047   32.923  20.593  5.1790 27.778  2.4855 -7.185114      5.744483 
1 1 1 -3  19 17 o 25.984  2.3695 163.933   26.660  168.866   49.627  161.931   31.608  26.113  3.9856 25.855  2.5637 0.2579212      4.738912 
1 1 1 -3  19 18 o 34.715  3.5154 299.339   58.193  299.339   58.193  0.0000    0.0000  34.715  3.5154 ?       ?      ?              ?        
1 1 1 -3  19 19 o 23.140  3.2295 147.336   33.751  163.262   43.286  122.636   53.905  25.396  3.5744 20.884  5.3799 4.512247       6.459066 
1 1 1 -3  19 20 o 19.266  3.1627 102.038   28.694  76.923    38.264  134.307   43.372  16.441  4.6647 22.090  4.2720 -5.648474      6.325299 
1 1 1 -3  19 21 o 8.8771  2.7109 3.5786    21.792  17.744    28.353  -16.8694  34.065  9.7025  3.9337 8.0517  3.7311 1.650788       5.421752 
1 1 1 -3  19 22 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -3  20 1  o 89.888  1.9355 1939.82   78.249  1956.43   96.100  1907.14   134.790 90.503  2.2268 89.274  3.1663 1.229538       3.870915 
1 1 1 -3  20 2  o 77.547  2.2120 1427.57   80.627  1797.94   119.664 1119.65   109.112 86.706  2.8942 68.388  3.3459 18.31794       4.423962 
1 1 1 -3  20 3  o 71.592  2.1345 1226.35   72.854  1202.30   103.180 1250.27   102.884 70.889  3.0524 72.295  2.9844 -1.405876      4.268912 
1 1 1 -3  20 4  o 129.075 2.5960 3993.00   159.780 4035.11   226.354 3951.19   225.574 129.755 3.6583 128.394 3.6844 1.361130       5.192091 
1 1 1 -3  20 5  o 140.963 2.3425 4717.86   148.084 4880.53   259.773 4639.55   180.237 142.642 3.8191 139.284 2.7137 3.358765       4.685074 
1 1 1 -3  20 6  o 117.765 2.1171 3210.04   111.642 3637.46   200.323 3017.48   134.460 123.192 3.4101 112.338 2.5100 10.85397       4.234274 
1 1 1 -3  20 7  o 87.704  1.9303 1811.64   76.024  1927.18   133.871 1756.64   92.363  89.684  3.1303 85.725  2.2595 3.958946       3.860600 
1 1 1 -3  20 8  o 101.416 2.0236 2427.02   92.263  2573.21   161.959 2356.78   112.259 103.569 3.2794 99.263  2.3717 4.306313       4.047126 
1 1 1 -3  20 9  o 67.965  1.8653 1106.15   56.875  1107.08   98.894  1105.69   69.522  67.934  3.0528 67.996  2.1442 -0.6262207E-01 3.730581 
1 1 1 -3  20 10 o 41.489  1.9356 424.366   35.319  381.802   61.912  444.900   43.003  39.854  3.2578 43.125  2.0912 -3.270344      3.871197 
1 1 1 -3  20 11 o 64.011  1.9292 1004.81   54.917  922.408   94.848  1046.37   67.355  61.911  3.2128 66.111  2.1366 -4.199909      3.858344 
1 1 1 -3  20 12 o 24.168  2.4404 151.506   23.964  124.504   44.085  162.831   28.550  22.275  4.3062 26.061  2.2975 -3.785822      4.880752 
1 1 1 -3  20 13 o 45.305  1.8644 488.665   36.518  505.143   68.391  482.094   43.191  45.755  3.1346 44.855  2.0193 0.9001656      3.728703 
1 1 1 -3  20 14 o 66.321  2.2353 1061.09   70.574  1151.30   102.416 979.526   97.387  69.013  3.1121 63.629  3.2097 5.383911       4.470693 
1 1 1 -3  20 15 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -3  20 16 o 41.623  1.8974 408.989   34.365  446.806   64.426  393.951   40.627  42.804  3.1565 40.443  2.1066 2.360184       3.794871 
1 1 1 -3  20 17 o 32.386  2.0859 246.835   29.302  281.387   55.683  233.602   34.459  33.731  3.4618 31.041  2.3281 2.690258       4.171836 
1 1 1 -3  20 18 o 59.429  2.6201 867.188   74.251  867.188   74.251  0.0000    0.0000  59.429  2.6201 ?       ?      ?              ?        
1 1 1 -3  20 19 o 13.259  3.4303 44.199    28.331  51.520    35.481  31.317    47.061  13.861  4.5997 12.656  5.0902 1.205030       6.860578 
1 1 1 -3  20 20 o 31.757  2.2040 261.236   33.185  256.051   44.476  267.747   49.843  31.532  2.9580 31.983  3.2682 -0.4513016     4.408028 
1 1 1 -3  20 21 o 23.743  3.1185 152.090   35.306  152.090   35.306  0.0000    0.0000  23.743  3.1185 ?       ?      ?              ?        
1 1 1 -3  21 1  o 21.129  1.8019 100.460   16.711  91.711    19.691  122.982   31.593  19.592  2.1077 22.665  2.9231 -3.073494      3.603758 
1 1 1 -3  21 2  o 40.644  2.0883 397.349   40.278  360.906   57.843  431.651   56.118  38.816  3.1251 42.471  2.7709 -3.655331      4.176635 
1 1 1 -3  21 3  f 85.267  2.2272 1741.93   90.550  1712.93   127.937 1771.03   128.178 84.553  3.1731 85.981  3.1263 -1.428268      4.454470 
1 1 1 -3  21 4  o 171.658 3.0611 7089.69   250.504 6894.21   350.402 7294.04   358.261 169.234 4.3421 174.082 4.3158 -4.848190      6.122108 
1 1 1 -3  21 5  o 67.221  2.1207 1082.62   67.977  1089.88   96.240  1075.39   96.029  67.446  2.9924 66.995  3.0059 0.4514694      4.241459 
1 1 1 -3  21 6  o 116.641 1.9961 3178.41   96.127  3421.39   195.609 3101.05   110.374 119.376 3.4363 113.907 2.0321 5.468849       3.992169 
1 1 1 -3  21 7  o 33.277  1.8256 259.992   27.126  279.864   48.428  250.908   32.745  34.162  2.9728 32.392  2.1199 1.769794       3.651228 
1 1 1 -3  21 8  o 65.141  1.8620 1023.97   54.039  996.771   94.547  1037.17   65.856  64.434  3.0772 65.849  2.0973 -1.414673      3.723945 
1 1 1 -3  21 9  o 78.816  2.2290 1492.56   83.727  1423.57   117.030 1564.91   119.837 76.943  3.1897 80.688  3.1146 -3.744942      4.458086 
1 1 1 -3  21 10 o 70.803  1.8650 1249.30   54.556  1109.50   105.500 1300.32   63.740  67.871  3.2597 73.734  1.8128 -5.862350      3.729927 
1 1 1 -3  21 11 o 49.793  3.0449 597.136   72.297  597.136   72.297  0.0000    0.0000  49.793  3.0449 ?       ?      ?              ?        
1 1 1 -3  21 12 o 46.216  1.8100 511.482   35.474  517.643   68.211  509.198   41.533  46.321  3.0881 46.111  1.8889 0.2095985      3.620024 
1 1 1 -3  21 13 o 56.548  1.8618 750.644   47.724  831.931   83.096  710.633   58.298  58.699  2.9687 54.397  2.2475 4.301903       3.723523 
1 1 1 -3  21 14 o 36.738  2.3517 325.878   40.880  387.373   60.273  273.491   55.631  39.960  3.1631 33.516  3.4808 6.444427       4.703310 
1 1 1 -3  21 15 o 67.470  2.5205 1100.73   81.094  0.0000    0.0000  1100.73   81.094  ?       ?      67.470  2.5205 ?              ?        
1 1 1 -3  21 16 o 52.659  1.8949 676.388   42.919  672.229   80.127  678.061   50.824  52.306  3.2126 53.012  2.0105 -0.7065773     3.789830 
1 1 1 -3  21 17 f 61.564  1.8761 929.687   55.050  941.450   77.014  917.398   78.720  61.993  2.6052 61.135  2.7003 0.8576813      3.752175 
1 1 1 -3  21 18 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -3  21 19 o 24.111  2.9518 156.274   32.128  145.724   40.339  174.575   53.129  23.511  3.5980 24.710  4.6804 -1.198195      5.903532 
1 1 1 -3  21 20 o 9.0542  2.8268 1.5583    23.457  -6.8455   30.202  14.333    37.237  8.0326  3.6433 10.076  4.3230 -2.043194      5.653512 
1 1 1 -3  21 21 o 29.149  2.2026 234.484   30.481  213.328   40.888  260.949   45.732  27.709  3.0945 30.588  3.1353 -2.879559      4.405270 
1 1 1 -3  22 1  o 124.321 2.5796 3680.71   151.797 3109.48   204.881 4375.89   226.019 113.691 3.7792 134.952 3.5122 -21.26105      5.159247 
1 1 1 -3  22 2  o 95.813  2.3366 2189.20   105.930 2606.59   156.295 1834.58   144.066 104.235 3.1445 87.391  3.4571 16.84435       4.673276 
1 1 1 -3  22 3  o 106.317 2.4207 2699.68   122.018 3140.63   179.471 2320.66   166.389 114.374 3.2907 98.260  3.5511 16.11369       4.841393 
1 1 1 -3  22 4  o 48.475  2.9647 563.544   68.530  0.0000    0.0000  563.544   68.530  ?       ?      48.475  2.9647 ?              ?        
1 1 1 -3  22 5  o 152.283 4.0500 5593.47   294.093 0.0000    0.0000  5593.47   294.093 ?       ?      152.283 4.0500 ?              ?        
1 1 1 -3  22 6  o 88.767  3.2156 1893.59   136.112 0.0000    0.0000  1893.59   136.112 ?       ?      88.767  3.2156 ?              ?        
1 1 1 -3  22 7  o 68.268  1.7424 1114.03   56.721  0.0000    0.0000  1114.03   56.721  ?       ?      68.268  1.7424 ?              ?        
1 1 1 -3  22 8  o 32.652  1.8425 253.126   24.753  261.137   50.104  250.539   28.470  32.939  3.1900 32.365  1.8447 0.5740013      3.684958 
1 1 1 -3  22 9  o 99.546  3.3619 2390.38   159.586 2390.38   159.586 0.0000    0.0000  99.546  3.3619 ?       ?      ?              ?        
1 1 1 -3  22 10 o 87.267  2.0045 1855.24   78.294  1765.37   134.883 1900.91   96.150  85.508  3.3080 89.026  2.2649 -3.518394      4.009099 
1 1 1 -3  22 11 o 82.108  1.8987 1653.54   64.927  1557.48   126.008 1688.26   75.758  80.262  3.2923 83.954  1.8924 -3.691643      3.797453 
1 1 1 -3  22 12 o 57.899  1.9156 823.049   49.378  764.433   85.339  852.549   60.542  56.201  3.1844 59.597  2.1303 -3.395943      3.831276 
1 1 1 -3  22 13 o 51.473  1.9203 650.006   44.272  609.750   75.821  670.831   54.534  50.123  3.1723 52.823  2.1650 -2.699772      3.840629 
1 1 1 -3  22 14 o 35.952  2.3531 314.675   40.237  331.315   59.542  300.689   54.589  36.806  3.3925 35.097  3.2617 1.709049       4.706178 
1 1 1 -3  22 15 o 53.756  2.2242 731.134   54.689  611.871   86.086  811.840   70.816  49.713  3.6314 57.800  2.5694 -8.086327      4.448475 
1 1 1 -3  22 16 o 71.016  3.2788 1252.75   111.032 1252.75   111.032 0.0000    0.0000  71.016  3.2788 ?       ?      ?              ?        
1 1 1 -3  22 17 o 62.586  1.8591 968.517   55.463  1002.20   78.692  935.263   78.184  63.700  2.5907 61.472  2.6672 2.228024       3.718286 
1 1 1 -3  22 18 o 35.334  2.1836 319.498   36.713  299.076   52.173  339.529   51.671  34.121  3.2065 36.547  2.9650 -2.425289      4.367277 
1 1 1 -3  22 19 o 27.514  3.1158 199.397   40.879  199.397   40.879  0.0000    0.0000  27.514  3.1158 ?       ?      ?              ?        
1 1 1 -3  22 20 o 8.0688  2.6818 -22.0514  25.403  3.7472    41.047  -38.0656  32.340  9.4259  4.2639 6.7118  3.2539 2.714114       5.363632 
1 1 1 -3  23 1  o 50.567  2.1151 617.536   49.573  441.005   68.183  815.506   72.204  42.812  3.3399 58.323  2.5962 -15.51087      4.230255 
1 1 1 -3  23 2  o 44.640  2.0752 477.887   44.093  519.846   63.493  438.802   61.280  46.538  2.8612 42.742  3.0067 3.796104       4.150455 
1 1 1 -3  23 3  f 39.908  2.0975 383.409   39.814  356.385   56.765  409.574   55.857  38.508  3.0913 41.308  2.8357 -2.799706      4.194941 
1 1 1 -3  23 4  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -3  23 5  o 55.468  2.1089 741.101   55.503  832.591   78.990  651.876   78.006  58.881  2.8133 52.054  3.1426 6.826775       4.217890 
1 1 1 -3  23 6  f 125.156 2.6100 3771.04   155.335 4188.14   226.488 3400.60   213.445 131.705 3.6063 118.607 3.7739 13.09770       5.219955 
1 1 1 -3  23 7  o 60.733  1.7323 875.372   43.088  903.841   87.837  866.350   49.446  61.280  3.0059 60.186  1.7229 1.094055       3.464649 
1 1 1 -3  23 8  o 58.325  1.8062 784.403   47.147  911.508   85.064  728.044   56.643  61.536  2.8989 55.113  2.1553 6.423225       3.612343 
1 1 1 -3  23 9  f 51.605  1.8267 622.587   42.346  692.518   75.201  590.117   51.242  53.606  2.9419 49.605  2.1663 4.000401       3.653456 
1 1 1 -3  23 10 o 71.891  2.2243 1249.22   76.241  1230.14   108.070 1268.13   107.573 71.334  3.1770 72.447  3.1139 -1.112854      4.448565 
1 1 1 -3  23 11 o 23.186  2.1526 118.542   21.910  160.573   42.010  102.837   25.680  25.714  3.4261 20.658  2.6069 5.056475       4.305147 
1 1 1 -3  23 12 o 47.685  1.8305 550.202   37.171  546.120   70.600  551.767   43.722  47.428  3.1217 47.942  1.9125 -0.5139847     3.660922 
1 1 1 -3  23 13 o 91.760  2.0511 2035.12   84.344  2081.04   147.524 2012.82   102.802 92.228  3.3544 91.292  2.3615 0.9363098      4.102297 
1 1 1 -3  23 14 o 91.170  2.0591 2026.34   84.238  2047.01   146.418 2016.11   102.990 91.139  3.3691 91.202  2.3681 -0.6315613E-01 4.118108 
1 1 1 -3  23 15 o 73.311  3.2980 1335.46   115.294 1335.46   115.294 0.0000    0.0000  73.311  3.2980 ?       ?      ?              ?        
1 1 1 -3  23 16 o 38.629  1.9828 370.836   36.415  363.628   53.246  377.170   49.914  38.210  2.9223 39.048  2.6807 -0.8372726     3.965565 
1 1 1 -3  23 17 o 22.721  2.8619 138.818   30.341  148.860   43.704  129.477   42.154  23.749  3.8592 21.694  4.2270 2.055212       5.723710 
1 1 1 -3  23 18 o 19.475  2.9943 110.480   27.022  123.059   37.079  96.233    39.460  21.003  3.8440 17.947  4.5920 3.055292       5.988553 
1 1 1 -3  23 19 o 12.854  3.7897 50.169    37.534  42.952    47.293  62.452    61.696  12.182  5.0261 13.527  5.6731 -1.344483      7.579343 
1 1 1 -3  24 1  o 43.518  2.0481 455.685   42.326  510.586   60.619  403.456   59.126  46.094  2.7579 40.941  3.0286 5.153122       4.096131 
1 1 1 -3  24 2  o 47.636  2.0547 545.869   46.664  540.603   66.406  551.006   65.589  47.405  2.9377 47.868  2.8735 -0.4631271     4.109330 
1 1 1 -3  24 3  o 61.379  2.1222 906.936   62.105  892.987   88.116  920.705   87.548  60.904  3.0341 61.855  2.9682 -0.9507904     4.244482 
1 1 1 -3  24 4  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -3  24 5  o 53.912  2.1374 701.278   54.335  841.802   78.391  571.344   75.379  59.161  2.7787 48.662  3.2485 10.49906       4.274782 
1 1 1 -3  24 6  o 101.822 2.3961 2505.53   116.332 2468.85   163.737 2542.91   165.311 101.066 3.3975 102.578 3.3796 -1.511848      4.792165 
1 1 1 -3  24 7  o 11.716  2.7830 26.010    18.797  50.184    30.471  11.160    23.882  14.230  4.2011 9.2026  3.6511 5.027305       5.565958 
1 1 1 -3  24 8  o 43.729  1.8692 466.690   35.857  443.522   64.085  477.249   43.264  42.843  3.1369 44.614  2.0336 -1.771103      3.738378 
1 1 1 -3  24 9  o 66.780  1.9102 1073.42   57.264  1079.87   99.501  1070.22   70.023  66.807  3.1234 66.753  2.1998 0.5335999E-01  3.820305 
1 1 1 -3  24 10 o 70.141  2.2248 1191.50   74.250  1304.66   106.984 1086.34   103.134 73.382  3.0574 66.899  3.2330 6.483353       4.449650 
1 1 1 -3  24 11 o 49.656  1.9486 598.890   44.303  589.967   73.418  604.000   55.559  49.256  3.1258 50.056  2.3276 -0.8005447     3.897256 
1 1 1 -3  24 12 o 34.576  1.8299 275.908   27.109  321.905   52.899  259.526   31.569  36.325  3.0539 32.827  2.0168 3.498238       3.659751 
1 1 1 -3  24 13 o 32.058  2.1011 246.139   29.383  265.932   54.637  238.085   34.852  32.779  3.4955 31.336  2.3324 1.443409       4.202210 
1 1 1 -3  24 14 o 59.674  1.7950 865.499   50.916  946.370   75.674  798.604   68.825  62.197  2.5515 57.150  2.5255 5.046997       3.590004 
1 1 1 -3  24 15 o 18.687  2.9635 89.617    27.383  144.317   41.489  47.396    36.450  23.778  3.6591 13.596  4.6627 10.18226       5.927019 
1 1 1 -3  24 16 o 46.730  2.7818 549.250   61.989  549.250   61.989  0.0000    0.0000  46.730  2.7818 ?       ?      ?              ?        
1 1 1 -3  24 17 o 23.558  2.5143 150.334   27.342  170.080   38.598  130.446   38.738  25.481  3.1767 21.636  3.8980 3.844177       5.028522 
1 1 1 -3  24 18 o 16.892  3.0107 87.787    24.226  91.390    32.659  83.380    36.123  17.532  3.9956 16.253  4.5048 1.278833       6.021453 
1 1 1 -3  25 1  o 132.831 2.6682 4257.21   168.367 3786.73   229.205 4808.60   248.134 124.860 3.8496 140.803 3.6957 -15.94360      5.336442 
1 1 1 -3  25 2  o 106.572 2.4432 2734.94   123.249 3232.48   180.881 2303.76   168.389 115.652 3.2799 97.491  3.6221 18.16117       4.886456 
1 1 1 -3  25 3  o 24.952  3.4951 150.764   41.585  150.764   41.585  0.0000    0.0000  24.952  3.4951 ?       ?      ?              ?        
1 1 1 -3  25 4  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -3  25 5  o 68.532  3.0566 1134.09   99.886  1134.09   99.886  0.0000    0.0000  68.532  3.0566 ?       ?      ?              ?        
1 1 1 -3  25 6  o 96.248  2.3550 2244.33   108.076 2260.27   152.352 2228.19   153.338 96.602  3.3073 95.893  3.3534 0.7090225      4.709945 
1 1 1 -3  25 7  o 67.297  2.1833 1095.12   69.896  1200.97   100.409 995.600   97.358  70.482  2.9875 64.113  3.1845 6.368782       4.366527 
1 1 1 -3  25 8  o 28.355  2.3915 193.007   31.720  251.911   47.627  146.052   42.522  32.238  3.0981 24.471  3.6441 7.767630       4.783064 
1 1 1 -3  25 9  o 66.556  1.8603 1044.63   55.382  1145.17   98.836  998.619   66.865  68.693  3.0173 64.419  2.1767 4.274094       3.720527 
1 1 1 -3  25 10 o 51.769  3.1534 653.580   77.846  653.580   77.846  0.0000    0.0000  51.769  3.1534 ?       ?      ?              ?        
1 1 1 -3  25 11 o 60.162  1.7917 862.354   44.497  910.435   89.961  846.780   51.198  60.996  3.0930 59.328  1.8097 1.667747       3.583501 
1 1 1 -3  25 12 o 33.598  2.2696 295.617   33.712  221.060   54.609  341.529   42.853  29.711  3.8544 37.484  2.3974 -7.773424      4.539209 
1 1 1 -3  25 13 o 51.695  2.6004 655.553   64.102  655.553   64.102  0.0000    0.0000  51.695  2.6004 ?       ?      ?              ?        
1 1 1 -3  25 14 o 12.139  2.8637 24.606    21.985  70.379    34.912  -5.4722   28.301  16.056  4.4201 8.2228  3.6422 7.833291       5.727408 
1 1 1 -3  25 15 o 15.780  3.2695 70.818    26.702  86.065    37.407  54.976    38.129  17.454  4.4737 14.106  4.7692 3.347898       6.539081 
1 1 1 -3  25 16 o 40.750  2.5696 421.512   49.932  421.512   49.932  0.0000    0.0000  40.750  2.5696 ?       ?      ?              ?        
1 1 1 -3  25 17 o 30.099  2.0427 240.145   29.271  243.930   40.539  236.021   42.310  30.446  2.7923 29.752  2.9822 0.6935406      4.085426 
1 1 1 -3  26 1  o 34.193  2.0185 283.097   32.804  258.978   46.649  306.690   46.138  32.728  2.9892 35.659  2.7134 -2.931023      4.037024 
1 1 1 -3  26 2  o 45.130  2.0711 494.678   43.906  392.040   61.213  603.431   63.010  40.228  3.1911 50.033  2.6410 -9.805656      4.142205 
1 1 1 -3  26 3  o 32.274  2.1689 253.853   33.135  226.551   47.884  278.936   45.898  30.562  3.2857 33.986  2.8321 -3.424242      4.337881 
1 1 1 -3  26 4  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -3  26 5  o 11.749  2.5436 24.236    18.027  62.158    27.874  -3.0289   23.634  15.648  3.7783 7.8507  3.4064 7.797166       5.087172 
1 1 1 -3  26 6  o 61.179  2.1400 907.718   62.428  898.009   88.012  917.549   88.564  60.848  3.0333 61.511  3.0194 -0.6632080     4.279937 
1 1 1 -3  26 7  o 52.872  2.1506 678.889   54.169  721.011   77.497  638.650   75.745  54.493  2.9824 51.250  3.0994 3.243702       4.301261 
1 1 1 -3  26 8  o 10.929  2.7881 25.337    18.337  22.323    29.731  27.187    23.295  10.955  4.1471 10.903  3.7276 0.5211258E-01  5.576178 
1 1 1 -3  26 9  o 33.651  3.2707 277.731   52.483  277.731   52.483  0.0000    0.0000  33.651  3.2707 ?       ?      ?              ?        
1 1 1 -3  26 10 o 49.967  1.7781 599.568   36.433  622.265   74.044  592.318   41.849  50.336  3.0848 49.598  1.7695 0.7381020      3.556270 
1 1 1 -3  26 11 o 15.812  3.1070 64.147    26.436  100.377   37.544  28.521    37.230  19.564  4.1528 12.060  4.6226 7.504149       6.214028 
1 1 1 -3  26 12 f 12.481  2.9670 37.678    20.321  45.209    33.430  33.265    25.592  13.337  4.4659 11.626  3.9074 1.711142       5.933986 
1 1 1 -3  26 13 o 28.782  2.0049 201.902   27.114  237.843   43.084  178.333   34.890  30.805  2.9331 26.760  2.7342 4.045170       4.009845 
1 1 1 -3  26 14 o 16.853  2.8593 84.237    23.668  49.198    39.120  104.469   29.726  13.499  4.8150 20.206  3.0851 -6.707164      5.718580 
1 1 1 -3  26 15 o 21.917  3.2963 127.141   34.450  127.141   34.450  0.0000    0.0000  21.917  3.2963 ?       ?      ?              ?        
1 1 1 -3  26 16 o 20.533  2.5042 119.468   23.611  137.340   32.898  100.483   33.907  22.624  3.0494 18.441  3.9730 4.182745       5.008350 
1 1 1 -3  27 1  o 21.035  2.8308 107.286   28.395  0.0000    0.0000  107.286   28.395  ?       ?      21.035  2.8308 ?              ?        
1 1 1 -3  27 2  o 32.687  2.0545 261.810   31.575  213.468   44.833  309.384   44.476  29.608  3.1755 35.766  2.6077 -6.158123      4.109004 
1 1 1 -3  27 3  o 24.626  2.6116 153.771   27.205  264.311   41.061  67.274    36.322  33.054  2.6051 16.197  4.5271 16.85696       5.223119 
1 1 1 -3  27 4  o 18.300  2.5580 83.443    21.403  98.577    32.692  72.090    28.315  19.765  3.6014 16.836  3.6336 2.928991       5.115950 
1 1 1 -3  27 5  o 29.560  2.2049 211.576   30.961  236.683   46.059  190.879   41.818  31.152  3.1006 27.968  3.1356 3.183378       4.409726 
1 1 1 -3  27 6  f 71.183  2.1997 1238.14   74.656  1264.95   106.238 1211.98   104.934 71.952  3.0964 70.413  3.1252 1.538429       4.399384 
1 1 1 -3  27 7  o 16.194  2.8414 65.233    22.270  94.426    34.045  43.400    29.442  19.188  3.8547 13.200  4.1756 5.987657       5.682802 
1 1 1 -3  27 8  o 35.810  3.1379 315.506   53.583  315.506   53.583  0.0000    0.0000  35.810  3.1379 ?       ?      ?              ?        
1 1 1 -3  27 9  o 22.842  3.2988 129.480   35.931  129.480   35.931  0.0000    0.0000  22.842  3.2988 ?       ?      ?              ?        
1 1 1 -3  27 10 o 46.731  2.1145 531.015   47.118  0.0000    0.0000  531.015   47.118  ?       ?      46.731  2.1145 ?              ?        
1 1 1 -3  27 11 o 50.549  2.6081 631.523   62.865  631.523   62.865  0.0000    0.0000  50.549  2.6081 ?       ?      ?              ?        
1 1 1 -3  27 12 o 9.7336  2.6155 19.257    17.164  6.9680    27.583  27.022    21.926  8.9778  3.7807 10.489  3.6152 -1.511676      5.231039 
1 1 1 -3  27 13 o 32.824  1.9711 272.936   30.543  279.188   46.759  268.283   40.338  33.014  2.9702 32.633  2.5923 0.3810310      3.942284 
1 1 1 -3  27 14 o 20.677  2.3857 116.818   22.594  100.187   32.915  131.636   31.069  18.859  3.7916 22.495  2.8964 -3.636213      4.771324 
1 1 1 -3  27 15 o 9.0169  2.5806 13.776    17.799  28.652    26.044  0.7381    24.381  10.355  3.8900 7.6790  3.3920 2.675783       5.161166 
1 1 1 -3  28 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -3  28 2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -3  28 3  o 38.540  2.2537 359.606   41.418  359.606   41.418  0.0000    0.0000  38.540  2.2537 ?       ?      ?              ?        
1 1 1 -3  28 4  o 38.498  2.4543 360.115   45.056  360.115   45.056  0.0000    0.0000  38.498  2.4543 ?       ?      ?              ?        
1 1 1 -3  28 5  o 30.042  2.6476 220.262   37.928  220.262   37.928  0.0000    0.0000  30.042  2.6476 ?       ?      ?              ?        
1 1 1 -3  28 6  o 32.304  2.5940 254.947   39.959  254.947   39.959  0.0000    0.0000  32.304  2.5940 ?       ?      ?              ?        
1 1 1 -3  28 7  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -3  28 8  o 21.522  3.2296 115.761   33.144  115.761   33.144  0.0000    0.0000  21.522  3.2296 ?       ?      ?              ?        
1 1 1 -3  28 9  o 30.811  2.7978 235.855   41.106  235.855   41.106  0.0000    0.0000  30.811  2.7978 ?       ?      ?              ?        
1 1 1 -3  28 10 o 11.624  4.2558 31.952    30.811  31.952    30.811  0.0000    0.0000  11.624  4.2558 ?       ?      ?              ?        
1 1 1 -3  28 11 o 40.998  2.6334 422.207   51.483  422.207   51.483  0.0000    0.0000  40.998  2.6334 ?       ?      ?              ?        
1 1 1 -3  28 12 o 24.753  1.9667 155.238   22.769  165.512   36.296  148.572   29.238  25.275  3.0116 24.232  2.5303 1.042353       3.933451 
1 1 1 -3  28 13 o 26.409  1.8947 180.752   23.646  179.285   35.731  181.895   31.541  26.165  2.8638 26.654  2.4817 -0.4888115     3.789470 
1 1 1 -3  28 14 o 5.3779  1.8614 -30.7785  14.927  -53.3838  28.090  -21.8826  17.621  5.6446  2.7950 5.1113  2.4590 0.5333400      3.722751 
1 1 1 -3  29 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -3  29 2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -3  29 3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -3  29 4  f 6.0476  2.7476 -9.3368   17.268  -9.3368   17.268  0.0000    0.0000  6.0476  2.7476 ?       ?      ?              ?        
1 1 1 -3  29 5  o 27.865  5.4105 216.043   69.301  216.043   69.301  0.0000    0.0000  27.865  5.4105 ?       ?      ?              ?        
1 1 1 -3  29 6  o 44.949  2.4348 496.880   52.189  496.880   52.189  0.0000    0.0000  44.949  2.4348 ?       ?      ?              ?        
1 1 1 -3  29 7  o 58.468  2.3694 842.092   66.059  842.092   66.059  0.0000    0.0000  58.468  2.3694 ?       ?      ?              ?        
1 1 1 -3  29 8  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -3  29 9  o 17.345  3.7400 81.886    30.024  81.886    30.024  0.0000    0.0000  17.345  3.7400 ?       ?      ?              ?        
1 1 1 -3  29 10 o 22.652  3.0135 132.628   32.552  132.628   32.552  0.0000    0.0000  22.652  3.0135 ?       ?      ?              ?        
1 1 1 -3  29 11 o 16.386  2.3170 72.990    16.749  71.774    29.017  73.598    20.511  15.801  3.8795 16.971  2.5345 -1.169825      4.634070 
1 1 1 -3  29 12 o 9.9724  3.6804 26.069    23.110  26.069    23.110  0.0000    0.0000  9.9724  3.6804 ?       ?      ?              ?        
1 1 1 -3  29 13 o 8.1897  2.3814 12.217    14.726  16.388    23.097  9.3596    19.115  8.7329  3.5470 7.6465  3.1784 1.086385       4.762702 
1 1 1 -3  30 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -3  30 2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -3  30 3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -3  30 4  o 28.011  2.3068 193.764   30.812  193.764   30.812  0.0000    0.0000  28.011  2.3068 ?       ?      ?              ?        
1 1 1 -3  30 5  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -3  30 6  o 29.583  2.4917 218.780   35.150  218.780   35.150  0.0000    0.0000  29.583  2.4917 ?       ?      ?              ?        
1 1 1 -3  30 7  o 40.749  2.2986 414.094   44.665  414.094   44.665  0.0000    0.0000  40.749  2.2986 ?       ?      ?              ?        
1 1 1 -3  30 8  o 42.134  2.3324 446.025   46.861  446.025   46.861  0.0000    0.0000  42.134  2.3324 ?       ?      ?              ?        
1 1 1 -3  30 9  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -3  30 10 o 22.636  2.9206 136.160   31.525  136.160   31.525  0.0000    0.0000  22.636  2.9206 ?       ?      ?              ?        
1 1 1 -3  30 11 o 11.466  3.8949 39.702    25.431  39.702    25.431  0.0000    0.0000  11.466  3.8949 ?       ?      ?              ?        
1 1 1 -3  31 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -3  31 2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -3  31 3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -3  31 4  o 23.261  2.2685 135.660   25.163  135.660   25.163  0.0000    0.0000  23.261  2.2685 ?       ?      ?              ?        
1 1 1 -3  31 5  o 26.639  2.3989 179.586   30.472  179.586   30.472  0.0000    0.0000  26.639  2.3989 ?       ?      ?              ?        
1 1 1 -3  31 6  o 37.950  2.2839 364.138   41.331  364.138   41.331  0.0000    0.0000  37.950  2.2839 ?       ?      ?              ?        
1 1 1 -3  31 7  o 8.2190  3.3864 10.668    21.433  10.668    21.433  0.0000    0.0000  8.2190  3.3864 ?       ?      ?              ?        
1 1 1 -3  31 8  o 19.912  2.9376 106.325   27.893  106.325   27.893  0.0000    0.0000  19.912  2.9376 ?       ?      ?              ?        
1 1 1 -3  31 9  o 16.734  3.6593 83.369    28.386  83.369    28.386  0.0000    0.0000  16.734  3.6593 ?       ?      ?              ?        
1 1 1 -3  32 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -3  32 2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -3  32 3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -3  32 4  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -3  32 5  o 7.8752  3.0845 13.210    16.845  13.210    16.845  0.0000    0.0000  7.8752  3.0845 ?       ?      ?              ?        
1 1 1 -3  32 6  o 22.150  2.7486 131.976   29.032  131.976   29.032  0.0000    0.0000  22.150  2.7486 ?       ?      ?              ?        
1 1 1 -2  0  1  o 527.561 7.6739 66236.43  1924.52 61873.15  2622.04 71332.27  2833.62 508.786 10.818 546.336 10.887 -0.000000      0.000000 
1 1 1 -2  0  2  o 450.175 6.5976 48395.64  1414.51 49677.04  2029.39 47184.88  1972.66 455.974 9.3423 444.377 9.3186 -0.000000      0.000000 
1 1 1 -2  0  3  o 758.825 10.879 137725.09 3931.68 134119.70 5477.36 141557.30 5646.98 748.580 15.359 769.071 15.412 -0.000000      0.000000 
1 1 1 -2  0  4  o 692.963 9.9575 114892.70 3286.87 116833.60 4692.00 113022.40 4605.88 698.713 14.095 687.213 14.069 -0.000000      0.000000 
1 1 1 -2  0  5  o 317.089 4.8145 24022.49  727.172 23764.71  1022.43 24286.35  1034.42 315.366 6.8061 318.813 6.8113 -0.000000      0.000000 
1 1 1 -2  0  6  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -2  0  7  o 211.809 3.4891 10724.06  351.953 10868.12  500.839 10583.52  494.690 213.216 4.9320 210.401 4.9368 -0.000000      0.000000 
1 1 1 -2  0  8  o 196.375 3.3111 9219.56   309.645 9312.53   439.787 9128.16   436.046 197.359 4.6790 195.391 4.6861 -0.000000      0.000000 
1 1 1 -2  0  9  o 391.294 5.8218 36644.65  1085.20 36690.75  1535.57 36598.66  1533.83 391.540 8.2327 391.048 8.2338 -0.000000      0.000000 
1 1 1 -2  0  10 o 180.546 3.1385 7790.19   269.830 7708.72   380.135 7872.92   383.076 179.593 4.4450 181.500 4.4321 -0.000000      0.000000 
1 1 1 -2  0  11 o 270.099 4.2329 17412.91  544.197 18217.31  786.356 16673.55  753.892 276.087 5.9793 264.112 5.9930 -0.000000      0.000000 
1 1 1 -2  0  12 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -2  0  13 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -2  0  14 o 91.224  2.3233 1993.43   100.751 2036.94   142.596 1950.05   142.371 92.226  3.2516 90.221  3.3194 -0.000000      0.000000 
1 1 1 -2  0  15 o 193.279 3.3118 8937.04   304.704 9277.96   437.270 8615.24   424.832 196.869 4.6638 189.689 4.7032 -0.000000      0.000000 
1 1 1 -2  0  16 o 142.198 2.7608 4842.21   186.875 4881.54   264.285 4802.88   264.278 142.779 3.8883 141.617 3.9203 -0.000000      0.000000 
1 1 1 -2  0  17 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -2  0  18 o 23.800  3.1496 146.933   31.192  112.431   41.475  191.856   47.325  20.038  5.0179 27.562  3.8079 -0.000000      0.000000 
1 1 1 -2  0  19 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -2  0  20 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -2  0  21 o 36.187  3.1610 321.302   53.588  0.0000    0.0000  321.302   53.588  36.187  3.1610 36.187  3.1610 -0.000000      0.000000 
1 1 1 -2  0  22 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -2  0  23 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -2  0  24 o 151.089 3.0917 5565.02   222.536 0.0000    0.0000  5565.02   222.536 151.089 3.0917 151.089 3.0917 -0.000000      0.000000 
1 1 1 -2  0  25 o 78.527  2.6055 1511.49   97.321  0.0000    0.0000  1511.49   97.321  78.527  2.6055 78.527  2.6055 -0.000000      0.000000 
1 1 1 -2  0  26 o 11.064  5.8995 53.269    42.301  0.0000    0.0000  53.269    42.301  11.064  5.8995 11.064  5.8995 -0.000000      0.000000 
1 1 1 -2  1  1  f 367.671 3.8694 32249.82  678.395 32258.23  959.619 32241.41  959.172 367.719 5.4727 367.623 5.4716 0.9588623E-01  7.738768 
1 1 1 -2  1  2  o 608.279 6.1987 88287.80  1797.28 85765.50  2500.38 90984.15  2585.20 599.299 8.7495 617.259 8.7831 -17.96014      12.39739 
1 1 1 -2  1  3  f 452.921 4.6794 48957.38  1010.64 49039.22  1430.44 48875.80  1428.08 453.299 6.6177 452.543 6.6178 0.7559814      9.358856 
1 1 1 -2  1  4  o 298.773 3.2270 21294.49  459.749 21368.65  651.057 21220.72  649.313 299.292 4.5619 298.254 4.5655 1.037842       6.454005 
1 1 1 -2  1  5  o 182.271 2.2063 7923.95   191.763 7925.72   271.099 7922.18   271.289 182.292 3.1187 182.251 3.1216 0.4077148E-01  4.412605 
1 1 1 -2  1  6  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -2  1  7  o 194.418 2.3138 9020.54   214.507 8964.98   302.483 9076.75   304.241 193.816 3.2729 195.020 3.2716 -1.204605      4.627631 
1 1 1 -2  1  8  o 73.216  1.5008 1278.62   52.388  1309.87   74.384  1247.86   73.796  74.104  2.1050 72.328  2.1396 1.775833       3.001517 
1 1 1 -2  1  9  o 168.427 2.1150 6766.30   169.842 6927.70   242.169 6610.06   238.265 170.404 2.9803 166.451 3.0019 3.953232       4.230055 
1 1 1 -2  1  10 o 128.292 1.8242 3925.00   111.580 3836.10   156.690 4016.46   158.929 126.818 2.5911 129.766 2.5684 -2.947495      3.648321 
1 1 1 -2  1  11 o 264.708 2.9367 16718.28  370.643 17046.15  528.948 16401.99  519.516 267.257 4.1505 262.159 4.1558 5.098694       5.873440 
1 1 1 -2  1  12 o 326.501 4.2952 25514.89  631.031 25353.17  1089.06 25596.63  774.247 325.597 7.0144 327.405 4.9592 -1.808105      8.590430 
1 1 1 -2  1  13 o 350.748 3.7319 29398.53  624.172 29468.93  883.872 29328.50  881.558 351.167 5.2783 350.329 5.2771 0.8375244      7.463774 
1 1 1 -2  1  14 o 181.339 2.2354 7850.69   193.296 7787.95   272.406 7914.32   274.327 180.610 3.1630 182.069 3.1597 -1.459702      4.470821 
1 1 1 -2  1  15 o 171.324 2.1600 7012.45   176.462 6992.63   249.217 7032.39   249.895 171.081 3.0549 171.567 3.0545 -0.4857330     4.319985 
1 1 1 -2  1  16 o 110.474 2.4651 2914.83   129.860 0.0000    0.0000  2914.83   129.860 ?       ?      110.474 2.4651 ?              ?        
1 1 1 -2  1  17 o 82.406  3.2587 1625.52   128.052 1625.52   128.052 0.0000    0.0000  82.406  3.2587 ?       ?      ?              ?        
1 1 1 -2  1  18 o 26.892  1.8146 172.634   23.243  183.452   33.773  162.900   32.036  27.690  2.5578 26.093  2.5748 1.597799       3.629269 
1 1 1 -2  1  19 o 40.691  1.8996 398.268   36.729  365.755   52.526  429.376   51.377  39.050  2.8208 42.333  2.5451 -3.283676      3.799293 
1 1 1 -2  1  20 o 105.322 2.5732 2662.90   129.233 2662.90   129.233 0.0000    0.0000  105.322 2.5732 ?       ?      ?              ?        
1 1 1 -2  1  21 o 91.429  1.8161 2010.54   79.175  2038.68   112.239 1982.67   111.702 92.070  2.5565 90.789  2.5802 1.280762       3.632204 
1 1 1 -2  1  22 o 13.742  3.2832 40.002    27.222  67.431    39.007  13.958    38.009  16.297  4.7368 11.186  4.5476 5.110696       6.566415 
1 1 1 -2  1  23 o 40.975  2.2046 411.429   43.042  428.046   60.746  394.675   60.997  41.831  3.0453 40.118  3.1885 1.712574       4.409118 
1 1 1 -2  1  24 o 82.277  1.9505 1668.32   76.512  1627.90   107.029 1710.57   109.419 81.255  2.7623 83.300  2.7546 -2.045273      3.901081 
1 1 1 -2  1  25 o 22.404  4.3737 139.536   45.049  139.536   45.049  0.0000    0.0000  22.404  4.3737 ?       ?      ?              ?        
1 1 1 -2  1  26 o 16.358  3.3298 76.825    28.705  42.185    36.536  132.686   46.398  12.157  4.5985 20.558  4.8171 -8.401667      6.659605 
1 1 1 -2  2  1  o 934.686 9.4397 209047.59 4207.13 207154.00 5916.56 210984.30 5983.58 930.408 13.336 938.963 13.364 -8.554993      18.87937 
1 1 1 -2  2  2  o 228.352 2.5929 12436.24  282.339 12418.82  399.329 12453.64  399.248 228.193 3.6698 228.512 3.6640 -0.3198242     5.185786 
1 1 1 -2  2  3  o 289.239 3.1358 19955.35  432.492 19877.00  610.289 20034.40  612.992 288.669 4.4336 289.810 4.4357 -1.140686      6.271511 
1 1 1 -2  2  4  o 767.835 7.7722 141011.09 2845.30 138467.59 3983.31 143660.91 4065.68 760.770 10.980 774.900 11.003 -14.12964      15.54436 
1 1 1 -2  2  5  o 342.102 3.6307 27933.38  592.274 27879.11  836.612 27987.92  838.597 341.769 5.1335 342.435 5.1356 -0.6661072     7.261331 
1 1 1 -2  2  6  o 165.582 4.1543 6544.26   328.014 6544.26   328.014 0.0000    0.0000  165.582 4.1543 ?       ?      ?              ?        
1 1 1 -2  2  7  f 111.599 1.6940 2970.99   90.147  2951.26   127.128 2990.94   127.848 111.227 2.3969 111.972 2.3944 -0.7452316     3.387989 
1 1 1 -2  2  8  f 170.737 2.1266 6954.97   173.122 6828.03   243.057 7085.69   246.647 169.156 3.0133 172.318 3.0017 -3.162613      4.253222 
1 1 1 -2  2  9  o 523.747 5.3908 65666.13  1346.34 65384.82  1899.52 65950.10  1908.54 522.620 7.6221 524.873 7.6254 -2.253357      10.78165 
1 1 1 -2  2  10 o 322.790 3.4684 24877.22  533.856 24768.63  753.050 24986.95  756.938 322.082 4.9032 323.498 4.9069 -1.416046      6.936749 
1 1 1 -2  2  11 o 308.634 3.3361 22735.42  490.945 23091.91  699.517 22389.37  689.201 311.018 4.7166 306.250 4.7194 4.767883       6.672278 
1 1 1 -2  2  12 f 134.222 2.6514 4298.85   169.691 4367.44   241.005 4231.41   238.967 135.284 3.7359 133.160 3.7634 2.124451       5.302876 
1 1 1 -2  2  13 o 187.335 2.2809 8365.44   203.632 8755.52   293.243 8002.16   282.990 191.549 3.2105 183.121 3.2408 8.427704       4.561767 
1 1 1 -2  2  14 o 169.245 2.1388 6838.21   172.609 6856.27   244.223 6820.19   243.990 169.469 3.0221 169.022 3.0272 0.4468536      4.277565 
1 1 1 -2  2  15 o 65.982  1.5627 1039.12   49.160  1064.40   69.754  1014.18   69.295  66.780  2.1905 65.184  2.2293 1.595406       3.125414 
1 1 1 -2  2  16 o 115.312 1.7732 3175.64   97.491  3116.73   137.161 3235.78   138.595 114.230 2.5181 116.393 2.4971 -2.162849      3.546307 
1 1 1 -2  2  17 o 86.577  2.3062 1791.12   95.101  1912.59   137.578 1679.96   131.607 89.387  3.2277 83.768  3.2947 5.619049       4.612313 
1 1 1 -2  2  18 o 83.525  1.9889 1672.90   74.483  1663.49   129.454 1677.55   91.065  83.289  3.2595 83.762  2.2799 -0.4738846     3.977739 
1 1 1 -2  2  19 o 37.956  3.4600 346.658   62.624  346.658   62.624  0.0000    0.0000  37.956  3.4600 ?       ?      ?              ?        
1 1 1 -2  2  20 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -2  2  21 f 14.188  3.5002 43.718    29.371  32.236    40.471  56.495    42.693  12.994  4.8555 15.382  5.0428 -2.388298      7.000384 
1 1 1 -2  2  22 o 88.049  2.1259 1873.82   86.281  1857.02   108.716 1902.41   141.819 87.702  2.5996 88.397  3.3645 -0.6945648     4.251753 
1 1 1 -2  2  23 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -2  2  24 o 67.231  1.9364 1114.79   62.057  1124.52   86.898  1104.67   88.653  67.563  2.6972 66.898  2.7790 0.6650238      3.872732 
1 1 1 -2  2  25 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -2  2  26 o 8.9683  2.8735 -3.1869   26.213  1.4849    33.687  -10.3571  41.733  8.8817  3.9520 9.0548  4.1725 -0.1731291     5.746987 
1 1 1 -2  3  1  o 544.795 5.5752 70865.22  1448.36 70798.36  2046.79 70932.27  2049.81 544.538 7.8825 545.052 7.8867 -0.5143433     11.15048 
1 1 1 -2  3  2  o 158.409 2.8392 5984.05   214.465 0.0000    0.0000  5984.05   214.465 ?       ?      158.409 2.8392 ?              ?        
1 1 1 -2  3  3  o 411.804 4.2865 40469.66  841.711 40192.36  1185.84 40751.23  1194.93 410.383 6.0598 413.226 6.0642 -2.843048      8.572934 
1 1 1 -2  3  4  o 261.559 2.8882 16319.92  360.222 16259.51  508.356 16380.84  510.511 261.073 4.0834 262.045 4.0855 -0.9722290     5.776324 
1 1 1 -2  3  5  o 391.432 4.0988 36585.21  765.009 36115.59  1074.35 37068.23  1089.58 388.885 5.7935 393.980 5.7997 -5.094879      8.197649 
1 1 1 -2  3  6  o 67.490  1.7659 1070.22   53.695  1038.45   65.451  1135.62   93.901  65.986  2.0801 68.994  2.8542 -3.008636      3.531725 
1 1 1 -2  3  7  o 238.564 2.6948 13581.36  306.463 14001.90  439.312 13182.71  427.730 242.160 3.8044 234.968 3.8175 7.191788       5.389514 
1 1 1 -2  3  8  o 68.312  2.1006 1113.04   68.426  0.0000    0.0000  1113.04   68.426  ?       ?      68.312  2.1006 ?              ?        
1 1 1 -2  3  9  o 216.356 2.5069 11170.01  258.637 11175.30  365.738 11164.72  365.799 216.407 3.5442 216.305 3.5465 0.1025391      5.013842 
1 1 1 -2  3  10 o 95.269  1.6234 2164.64   73.750  2173.91   104.265 2155.36   104.333 95.473  2.2902 95.064  2.3016 0.4084625      3.246887 
1 1 1 -2  3  11 o 267.629 2.9628 17091.39  378.083 16860.56  530.968 17328.80  538.492 265.796 4.1893 269.461 4.1908 -3.665375      5.925629 
1 1 1 -2  3  12 o 238.924 3.8393 13611.99  437.015 12947.23  603.666 14344.02  633.475 232.805 5.4378 245.043 5.4213 -12.23779      7.678559 
1 1 1 -2  3  13 o 236.351 2.6950 13319.38  303.552 13929.83  437.882 12754.61  421.180 241.559 3.8015 231.143 3.8212 10.41582       5.390095 
1 1 1 -2  3  14 o 74.354  1.5832 1317.92   56.086  1397.37   80.558  1243.17   78.133  76.528  2.2075 72.181  2.2700 4.347366       3.166425 
1 1 1 -2  3  15 o 140.561 1.9326 4718.61   129.530 4774.18   183.788 4663.76   182.585 141.384 2.7261 139.738 2.7401 1.645813       3.865170 
1 1 1 -2  3  16 o 108.253 2.4534 2798.97   126.648 0.0000    0.0000  2798.97   126.648 ?       ?      108.253 2.4534 ?              ?        
1 1 1 -2  3  17 o 66.513  2.2108 1060.50   70.011  1010.70   100.133 1108.14   97.925  64.975  3.2319 68.052  3.0176 -3.077858      4.421675 
1 1 1 -2  3  18 o 63.207  1.9312 959.319   54.551  948.428   95.276  964.631   66.538  62.893  3.1769 63.521  2.1967 -0.6283379     3.862370 
1 1 1 -2  3  19 o 216.641 3.1520 11267.29  306.893 11664.10  535.529 11073.25  374.483 218.911 5.1302 214.370 3.6634 4.540817       6.303927 
1 1 1 -2  3  20 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -2  3  21 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -2  3  22 o 85.364  3.3714 1775.31   137.236 0.0000    0.0000  1775.31   137.236 ?       ?      85.364  3.3714 ?              ?        
1 1 1 -2  3  23 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -2  3  24 o 60.876  2.0096 917.434   58.320  933.799   82.098  900.765   82.860  61.456  2.8015 60.296  2.8819 1.159397       4.019155 
1 1 1 -2  3  25 o 20.495  2.8961 115.957   27.287  117.242   37.759  114.553   39.478  20.699  3.9698 20.291  4.2178 0.4086628      5.792187 
1 1 1 -2  3  26 o 28.258  3.3865 218.673   45.631  218.673   45.631  0.0000    0.0000  28.258  3.3865 ?       ?      ?              ?        
1 1 1 -2  4  1  o 324.061 3.4644 25053.49  535.342 24925.48  754.802 25183.07  759.394 323.228 4.8971 324.894 4.9017 -1.665680      6.928797 
1 1 1 -2  4  2  o 260.672 2.8807 16206.26  358.058 15979.74  503.236 16438.51  509.564 258.827 4.0774 262.516 4.0706 -3.689331      5.761499 
1 1 1 -2  4  3  o 352.073 3.7200 29579.51  624.536 29504.69  882.047 29654.72  884.414 351.627 5.2605 352.520 5.2613 -0.8928528     7.440020 
1 1 1 -2  4  4  o 336.892 3.5826 27078.90  575.421 26507.40  804.746 27676.76  823.101 333.257 5.0640 340.528 5.0690 -7.271027      7.165121 
1 1 1 -2  4  5  o 76.998  1.4846 1413.74   54.498  1372.68   76.620  1455.79   77.532  75.866  2.1179 78.130  2.0810 -2.263321      2.969236 
1 1 1 -2  4  6  o 179.391 2.1896 7672.83   187.221 7394.71   260.740 7968.83   268.993 176.038 3.1061 182.745 3.0868 -6.706909      4.379116 
1 1 1 -2  4  7  o 98.268  1.6147 2303.61   75.661  2319.31   107.054 2287.94   106.947 98.603  2.2768 97.933  2.2901 0.6694336      3.229342 
1 1 1 -2  4  8  o 147.987 1.9530 5223.81   137.809 5134.57   193.507 5315.64   196.305 146.705 2.7661 149.270 2.7579 -2.564590      3.906063 
1 1 1 -2  4  9  o 188.193 2.2716 8449.19   203.844 8366.88   286.952 8533.04   289.625 187.267 3.2134 189.118 3.2116 -1.850494      4.543169 
1 1 1 -2  4  10 o 125.394 1.8051 3750.30   107.931 3759.58   152.499 3740.98   152.777 125.549 2.5473 125.238 2.5582 0.3111343      3.610127 
1 1 1 -2  4  11 f 353.175 3.7584 29695.68  631.993 31687.29  924.030 27945.13  866.305 364.267 5.3197 342.083 5.3108 22.18399       7.516858 
1 1 1 -2  4  12 o 237.445 3.8212 13457.22  432.452 12978.14  601.331 13970.42  622.371 233.072 5.4106 241.819 5.3973 -8.747238      7.642318 
1 1 1 -2  4  13 o 223.499 2.5846 11918.70  275.386 12282.92  394.325 11571.94  384.760 226.831 3.6456 220.167 3.6649 6.664307       5.169295 
1 1 1 -2  4  14 o 215.641 2.5248 11097.75  259.473 11585.99  373.950 10644.43  360.328 220.211 3.5612 211.071 3.5800 9.139862       5.049610 
1 1 1 -2  4  15 o 152.481 2.4649 5494.69   168.472 5749.48   296.640 5373.38   204.687 154.987 4.0138 149.975 2.8621 5.012207       4.929711 
1 1 1 -2  4  16 o 199.883 2.4005 9546.92   228.649 10013.30  329.887 9115.71   317.203 204.578 3.3816 195.189 3.4080 9.389664       4.801023 
1 1 1 -2  4  17 o 80.716  2.2675 1558.04   87.218  1630.75   125.779 1490.70   121.046 82.529  3.1961 78.903  3.2172 3.625351       4.534902 
1 1 1 -2  4  18 o 66.228  1.9321 1021.68   57.098  1131.04   102.669 972.706   68.702  68.678  3.1350 63.777  2.2590 4.900421       3.864152 
1 1 1 -2  4  19 o 84.853  2.0883 1730.42   81.175  1723.80   134.852 1734.17   101.656 84.640  3.3412 85.065  2.5061 -0.4241486     4.176615 
1 1 1 -2  4  20 o 24.157  3.8109 141.373   43.900  141.373   43.900  0.0000    0.0000  24.157  3.8109 ?       ?      ?              ?        
1 1 1 -2  4  21 o 52.682  4.6867 682.367   117.736 682.367   117.736 0.0000    0.0000  52.682  4.6867 ?       ?      ?              ?        
1 1 1 -2  4  22 o 53.166  3.3394 688.969   84.662  0.0000    0.0000  688.969   84.662  ?       ?      53.166  3.3394 ?              ?        
1 1 1 -2  4  23 o 28.405  2.7799 202.300   37.419  178.185   53.071  226.140   52.767  26.631  4.1792 30.179  3.6667 -3.548141      5.559768 
1 1 1 -2  4  24 o 63.503  1.9875 999.583   60.071  1073.83   85.335  926.647   84.577  65.922  2.7146 61.084  2.9036 4.838570       3.974962 
1 1 1 -2  4  25 o 13.741  3.3177 52.068    26.121  44.070    35.419  61.607    38.678  12.843  4.5815 14.640  4.7999 -1.796851      6.635429 
1 1 1 -2  4  26 o 25.154  3.4026 174.487   40.814  174.487   40.814  0.0000    0.0000  25.154  3.4026 ?       ?      ?              ?        
1 1 1 -2  5  1  o 451.214 4.6796 48562.08  1006.35 46938.13  1396.66 50315.54  1451.29 443.378 6.6060 459.050 6.6300 -15.67200      9.359248 
1 1 1 -2  5  2  o 525.305 5.3895 65916.50  1349.93 66804.09  1923.57 65055.14  1894.92 528.788 7.6286 521.822 7.6153 6.966003       10.77907 
1 1 1 -2  5  3  o 142.566 1.8870 4847.35   128.279 4877.83   181.857 4817.18   180.974 143.012 2.6667 142.120 2.6704 0.8919067      3.773926 
1 1 1 -2  5  4  f 232.645 2.6344 12914.30  292.246 12886.98  412.657 12941.78  413.944 232.398 3.7237 232.891 3.7274 -0.4934082     5.268733 
1 1 1 -2  5  5  o 339.050 3.6084 27463.56  583.389 27488.85  825.288 27438.30  824.786 339.206 5.1022 338.894 5.1038 0.3121948      7.216767 
1 1 1 -2  5  6  o 173.055 2.1379 7146.65   176.422 7209.12   250.102 7084.79   248.898 173.808 3.0176 172.302 3.0293 1.505905       4.275868 
1 1 1 -2  5  7  o 49.445  1.4205 583.097   33.490  576.869   47.232  589.394   47.493  49.179  2.0141 49.710  2.0036 -0.5311203     2.840912 
1 1 1 -2  5  8  o 176.181 2.1758 7405.69   182.788 7388.44   258.189 7423.03   258.816 175.975 3.0768 176.386 3.0771 -0.4114075     4.351505 
1 1 1 -2  5  9  o 327.985 4.3054 25748.87  635.549 25575.20  1096.25 25836.80  780.010 327.028 7.0298 328.942 4.9728 -1.913391      8.610859 
1 1 1 -2  5  10 o 415.231 4.3411 41166.33  859.250 42419.39  1234.62 39989.28  1196.59 421.354 6.1448 409.108 6.1338 12.24564       8.682240 
1 1 1 -2  5  11 o 425.317 6.2883 43310.33  1275.07 44356.91  1825.69 42313.74  1781.56 430.330 8.8970 420.304 8.8891 10.02600       12.57666 
1 1 1 -2  5  12 o 219.390 3.5994 11493.67  376.481 11220.53  526.611 11779.21  538.434 216.724 5.0957 222.055 5.0850 -5.330719      7.198811 
1 1 1 -2  5  13 o 297.572 3.2428 21158.86  460.137 21345.85  653.203 20974.66  648.290 298.877 4.5833 296.266 4.5889 2.610840       6.485668 
1 1 1 -2  5  14 o 354.847 3.7845 30163.39  640.233 30925.94  916.720 29437.30  894.539 359.223 5.3517 350.471 5.3526 8.752594       7.569081 
1 1 1 -2  5  15 o 45.083  1.5993 485.224   34.380  482.906   48.725  487.521   48.518  44.975  2.2719 45.190  2.2515 -0.2149086     3.198594 
1 1 1 -2  5  16 o 37.671  1.6616 338.941   29.819  359.071   42.495  319.413   41.853  38.775  2.2983 36.568  2.4002 2.206680       3.323130 
1 1 1 -2  5  17 o 232.172 3.8134 12976.68  421.545 13911.19  615.296 12150.04  578.696 240.035 5.3756 224.309 5.4103 15.72638       7.626839 
1 1 1 -2  5  18 o 116.311 2.1674 3163.13   112.919 3479.30   201.237 3017.83   136.421 120.343 3.5068 112.279 2.5480 8.063828       4.334705 
1 1 1 -2  5  19 o 94.291  3.3616 2140.55   151.146 2140.55   151.146 0.0000    0.0000  94.291  3.3616 ?       ?      ?              ?        
1 1 1 -2  5  20 o 62.709  1.7996 945.354   53.699  1021.10   76.276  870.916   75.612  65.218  2.4527 60.199  2.6340 5.018486       3.599109 
1 1 1 -2  5  21 o 166.847 3.1535 6734.79   250.894 0.0000    0.0000  6734.79   250.894 ?       ?      166.847 3.1535 ?              ?        
1 1 1 -2  5  22 o 35.598  3.0866 308.208   52.395  308.208   52.395  0.0000    0.0000  35.598  3.0866 ?       ?      ?              ?        
1 1 1 -2  5  23 o 71.983  1.9252 1267.97   65.926  1344.80   92.325  1188.03   94.171  74.284  2.6064 69.683  2.8341 4.601448       3.850355 
1 1 1 -2  5  24 o 71.328  2.7117 1259.75   92.232  1259.75   92.232  0.0000    0.0000  71.328  2.7117 ?       ?      ?              ?        
1 1 1 -2  5  25 o 29.124  2.3958 222.425   33.180  203.721   46.680  241.525   47.173  27.778  3.5241 30.470  3.2466 -2.691938      4.791650 
1 1 1 -2  5  26 o 44.028  2.6421 508.279   55.471  508.279   55.471  0.0000    0.0000  44.028  2.6421 ?       ?      ?              ?        
1 1 1 -2  6  1  f 245.367 2.7501 14361.67  321.736 14628.06  459.025 14104.40  451.085 247.604 3.8877 243.131 3.8908 4.472412       5.500247 
1 1 1 -2  6  2  o 288.666 3.8365 19785.70  496.410 20225.25  869.422 19573.10  604.659 290.958 6.2664 286.374 4.4279 4.583923       7.672932 
1 1 1 -2  6  3  o 174.037 2.6075 7183.72   203.671 7357.05   356.013 7099.40   248.320 175.564 4.2526 172.510 3.0187 3.054047       5.215041 
1 1 1 -2  6  4  o 340.280 3.6175 27660.31  586.957 27370.30  825.523 27956.83  834.720 338.476 5.1147 342.083 5.1171 -3.607117      7.234992 
1 1 1 -2  6  5  o 126.422 2.1926 3843.94   124.816 3722.37   213.711 3906.88   153.767 124.873 3.5890 127.970 2.5198 -3.096886      4.385275 
1 1 1 -2  6  6  o 53.450  1.4248 681.306   36.308  664.568   50.986  698.527   51.717  52.784  2.0256 54.116  2.0041 -1.332054      2.849503 
1 1 1 -2  6  7  o 111.335 1.6952 2956.77   89.995  2962.33   127.107 2951.18   127.439 111.440 2.3919 111.229 2.4027 0.2102432      3.390325 
1 1 1 -2  6  8  o 257.725 2.8703 15852.11  352.731 16065.14  501.577 15643.68  496.141 259.438 4.0544 256.012 4.0641 3.426361       5.740612 
1 1 1 -2  6  9  o 184.083 2.2419 8079.92   196.734 8363.58   281.584 7809.42   274.982 187.239 3.1538 180.928 3.1873 6.310516       4.483848 
1 1 1 -2  6  10 o 293.473 3.1960 20552.16  447.193 20981.58  638.426 20138.51  626.592 296.482 4.5158 290.464 4.5239 6.018127       6.391996 
1 1 1 -2  6  11 o 317.936 4.8501 24163.36  735.194 24699.13  1050.64 23649.28  1029.14 321.389 6.8555 314.484 6.8627 6.905548       9.700233 
1 1 1 -2  6  12 o 270.211 4.2334 17456.64  545.445 17255.74  766.660 17662.55  776.179 268.637 5.9849 271.785 5.9890 -3.147644      8.466808 
1 1 1 -2  6  13 o 315.159 3.4083 23732.43  512.014 24528.81  735.656 22984.21  713.068 320.284 4.8168 310.034 4.8232 10.24942       6.816542 
1 1 1 -2  6  14 o 237.429 2.7100 13478.34  306.790 13706.45  436.715 13256.08  431.074 239.413 3.8253 235.444 3.8396 3.968765       5.419901 
1 1 1 -2  6  15 o 99.353  1.6821 2357.21   79.687  2384.36   112.480 2329.85   112.910 99.929  2.3605 98.777  2.3971 1.151222       3.364255 
1 1 1 -2  6  16 o 103.922 1.7075 2579.86   84.596  2658.94   120.257 2502.38   119.027 105.501 2.3904 102.344 2.4390 3.157333       3.415043 
1 1 1 -2  6  17 o 153.803 2.4892 5614.11   171.726 5846.07   301.547 5502.77   208.911 155.984 4.0541 151.622 2.8895 4.362015       4.978420 
1 1 1 -2  6  18 o 42.004  2.0191 416.063   37.788  442.147   67.539  404.176   45.591  42.909  3.3009 41.099  2.3263 1.809505       4.038252 
1 1 1 -2  6  19 f 26.083  3.9735 164.552   49.421  164.552   49.421  0.0000    0.0000  26.083  3.9735 ?       ?      ?              ?        
1 1 1 -2  6  20 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -2  6  21 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -2  6  22 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -2  6  23 o 32.384  4.2933 434.380   52.160  505.011   56.919  64.174    130.310 45.478  2.6246 19.291  8.1756 26.18725       8.586608 
1 1 1 -2  6  24 o 60.852  1.9376 921.070   56.150  968.904   79.148  872.599   79.672  62.520  2.6548 59.184  2.8231 3.335827       3.875289 
1 1 1 -2  6  25 o 17.706  2.6559 113.087   35.230  -175.6159 78.257  186.469   39.454  8.6075  4.3230 26.805  3.0867 -18.19742      5.311893 
1 1 1 -2  6  26 o 31.121  3.8507 385.037   43.920  437.832   50.674  225.638   88.050  40.793  2.6051 21.450  7.2475 19.34269       7.701476 
1 1 1 -2  7  1  o 147.168 1.9321 5166.61   135.591 5147.34   191.446 5186.00   192.066 146.893 2.7332 147.444 2.7318 -0.5505524     3.864276 
1 1 1 -2  7  2  o 440.609 4.5761 46434.79  961.463 46577.58  1362.19 46293.03  1357.25 441.284 6.4735 439.935 6.4698 1.349213       9.152279 
1 1 1 -2  7  3  o 306.027 3.2993 22367.09  481.440 22654.31  684.849 22086.46  676.938 307.969 4.6634 304.084 4.6685 3.884857       6.598648 
1 1 1 -2  7  4  o 236.198 3.2701 13353.29  347.451 13255.73  599.861 13402.55  426.230 235.465 5.3425 236.930 3.7726 -1.464035      6.540233 
1 1 1 -2  7  5  o 184.477 3.1497 8122.21   276.922 8473.54   398.569 7794.34   385.036 188.331 4.4381 180.623 4.4704 7.708145       6.299317 
1 1 1 -2  7  6  o 224.644 3.6424 12046.19  390.177 0.0000    0.0000  12046.19  390.177 ?       ?      224.644 3.6424 ?              ?        
1 1 1 -2  7  7  o 99.515  1.6279 2361.94   77.243  2410.34   109.651 2314.27   108.828 100.527 2.2874 98.503  2.3169 2.024353       3.255834 
1 1 1 -2  7  8  o 391.318 4.1067 36581.75  766.274 36970.97  1089.17 36200.27  1078.26 393.379 5.8063 389.257 5.8091 4.122162       8.213333 
1 1 1 -2  7  9  o 221.223 2.5510 11676.48  269.102 11799.57  381.900 11555.09  379.250 222.381 3.6014 220.065 3.6140 2.316422       5.102087 
1 1 1 -2  7  10 f 710.405 7.2307 121039.50 2449.42 121694.50 3473.92 120392.00 3454.16 712.315 10.227 708.494 10.224 3.820984       14.46139 
1 1 1 -2  7  11 o 85.532  2.2581 1745.84   92.043  1822.24   130.552 1670.33   129.788 87.394  3.1327 83.670  3.2530 3.724266       4.516173 
1 1 1 -2  7  12 o 409.971 5.2621 40117.01  967.290 39817.59  1179.72 40731.25  1689.70 407.987 6.0639 411.956 8.6016 -3.969055      10.52414 
1 1 1 -2  7  13 o 170.505 2.1498 6940.00   174.781 6853.07   245.351 7029.57   249.045 169.421 3.0370 171.589 3.0437 -2.167374      4.299696 
1 1 1 -2  7  14 o 264.864 2.9544 16791.81  373.144 16855.23  528.062 16728.56  527.351 265.364 4.1731 264.363 4.1833 1.001526       5.908871 
1 1 1 -2  7  15 o 280.375 3.0997 18844.18  414.420 18830.55  585.245 18857.89  586.914 280.275 4.3790 280.475 4.3883 -0.2001953     6.199412 
1 1 1 -2  7  16 o 160.346 2.5385 6062.76   182.501 6441.00   322.246 5884.16   221.435 163.849 4.1244 156.843 2.9607 7.005753       5.077070 
1 1 1 -2  7  17 o 53.180  1.9286 664.244   46.344  715.980   80.811  638.890   56.571  54.664  3.1002 51.695  2.2949 2.969162       3.857130 
1 1 1 -2  7  18 o 68.915  2.2305 1138.87   73.250  1190.02   105.856 1091.88   101.467 70.398  3.1534 67.432  3.1556 2.965660       4.461091 
1 1 1 -2  7  19 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -2  7  20 f 58.150  1.8277 812.237   50.594  748.380   70.451  880.239   72.702  55.780  2.6487 60.520  2.5192 -4.739998      3.655378 
1 1 1 -2  7  21 o 81.287  2.6088 1593.21   101.122 0.0000    0.0000  1593.21   101.122 ?       ?      81.287  2.6088 ?              ?        
1 1 1 -2  7  22 o 88.928  2.5783 1916.16   109.333 1916.16   109.333 0.0000    0.0000  88.928  2.5783 ?       ?      ?              ?        
1 1 1 -2  7  23 o 12.202  3.2438 28.797    26.400  45.404    37.326  12.175    37.343  13.643  4.7161 10.760  4.4550 2.883011       6.487567 
1 1 1 -2  7  24 o 37.627  2.2508 358.631   40.372  352.164   57.437  364.946   56.760  37.257  3.2329 37.998  3.1326 -0.7400398     4.501651 
1 1 1 -2  7  25 o 17.866  4.2844 101.117   38.469  131.381   84.408  93.184    43.218  18.381  6.9806 17.351  4.9694 1.029636       8.568774 
1 1 1 -2  7  26 o 18.649  3.1622 148.344   34.376  181.652   38.770  25.863    74.344  25.553  3.1817 11.744  5.4658 13.80945       6.324419 
1 1 1 -2  8  1  o 47.672  1.3809 542.657   31.303  593.967   44.524  492.505   44.019  49.904  1.8710 45.440  2.0315 4.463100       2.761852 
1 1 1 -2  8  2  o 335.251 5.0551 26864.96  808.122 26864.96  808.122 0.0000    0.0000  335.251 5.0551 ?       ?      ?              ?        
1 1 1 -2  8  3  o 202.744 2.3754 9811.65   229.645 9854.54   325.354 9769.07   324.183 203.186 3.3580 202.303 3.3605 0.8832092      4.750717 
1 1 1 -2  8  4  f 160.786 2.0336 6168.77   155.914 6132.18   219.938 6205.73   221.057 160.307 2.8772 161.266 2.8746 -0.9586945     4.067132 
1 1 1 -2  8  5  o 125.969 2.5152 3782.92   150.949 4012.35   217.368 3569.22   209.782 129.655 3.5158 122.283 3.5977 7.372093       5.030334 
1 1 1 -2  8  6  o 181.700 2.2106 7876.44   191.526 7789.56   269.353 7965.28   272.389 180.687 3.1262 182.713 3.1263 -2.026672      4.421209 
1 1 1 -2  8  7  o 297.704 6.4582 21186.70  916.807 21186.70  916.807 0.0000    0.0000  297.704 6.4582 ?       ?      ?              ?        
1 1 1 -2  8  8  o 213.471 2.4835 10869.00  252.753 11148.87  360.994 10599.86  354.003 216.166 3.5021 210.775 3.5221 5.390442       4.966913 
1 1 1 -2  8  9  o 319.384 3.4324 24350.42  522.728 24643.19  743.140 24063.70  735.419 321.284 4.8506 317.484 4.8577 3.800598       6.864843 
1 1 1 -2  8  10 o 600.544 6.1440 86375.84  1759.34 87393.72  2503.67 85382.91  2472.79 604.038 8.6922 597.050 8.6855 6.987366       12.28792 
1 1 1 -2  8  11 o 272.565 4.2737 17686.12  554.245 19225.58  814.519 16358.68  756.352 283.565 6.0237 261.565 6.0641 22.00049       8.547408 
1 1 1 -2  8  12 o 113.141 1.7527 3051.92   94.464  3251.16   135.443 2863.20   131.814 116.735 2.4332 109.547 2.5234 7.188828       3.505386 
1 1 1 -2  8  13 o 67.150  2.2029 1078.60   70.172  1220.68   100.255 942.146   98.252  71.498  2.9406 62.801  3.2809 8.696472       4.405810 
1 1 1 -2  8  14 o 145.408 2.4069 5035.74   157.739 5116.05   272.827 4995.41   193.327 146.209 3.9132 144.607 2.8036 1.601959       4.813879 
1 1 1 -2  8  15 o 84.028  1.9457 1680.96   74.118  1707.80   126.666 1666.99   91.400  84.506  3.1433 83.549  2.2941 0.9569778      3.891488 
1 1 1 -2  8  16 f 82.075  3.2699 1613.09   127.977 0.0000    0.0000  1613.09   127.977 ?       ?      82.075  3.2699 ?              ?        
1 1 1 -2  8  17 o 149.367 2.3555 5430.38   146.507 5191.95   285.697 5515.44   170.654 146.877 4.0791 151.856 2.3567 -4.979080      4.710983 
1 1 1 -2  8  18 o 168.973 2.6651 6908.05   202.772 6806.19   348.348 6960.26   249.375 167.715 4.3557 170.230 3.0721 -2.515411      5.330113 
1 1 1 -2  8  19 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -2  8  20 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -2  8  21 o 34.189  2.6667 290.215   42.655  256.470   64.425  316.553   56.916  32.293  4.1837 36.084  3.3078 -3.790825      5.333364 
1 1 1 -2  8  22 o 78.214  4.4619 1536.46   166.413 0.0000    0.0000  1536.46   166.413 ?       ?      78.214  4.4619 ?              ?        
1 1 1 -2  8  23 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -2  8  24 o 33.202  2.2895 282.366   36.089  305.713   50.499  257.996   51.594  34.734  3.0489 31.670  3.4163 3.063835       4.579017 
1 1 1 -2  8  25 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -2  9  1  o 49.727  1.3822 589.794   32.775  586.981   46.298  592.621   46.405  49.608  1.9572 49.846  1.9523 -0.2378159     2.764432 
1 1 1 -2  9  2  o 158.103 2.8528 5964.52   215.074 5964.52   215.074 0.0000    0.0000  158.103 2.8528 ?       ?      ?              ?        
1 1 1 -2  9  3  o 181.413 2.1995 7853.50   190.271 7817.23   268.355 7890.17   269.819 180.992 3.1093 181.834 3.1118 -0.8423767     4.399026 
1 1 1 -2  9  4  o 188.006 2.2551 8433.59   202.162 8341.84   284.565 8527.09   287.254 186.973 3.1917 189.038 3.1867 -2.065002      4.510174 
1 1 1 -2  9  5  o 234.678 3.7565 13155.30  420.349 13354.16  598.430 12961.62  590.574 236.428 5.3080 232.927 5.3171 3.501587       7.513075 
1 1 1 -2  9  6  o 311.475 3.3568 23157.59  498.507 23630.84  711.940 22702.36  698.251 314.596 4.7458 308.354 4.7488 6.242676       6.713661 
1 1 1 -2  9  7  o 79.812  2.1737 1519.71   82.676  1591.91   117.528 1448.99   116.324 81.690  3.0171 77.935  3.1301 3.754890       4.347442 
1 1 1 -2  9  8  o 188.465 2.7921 8501.45   236.382 8552.57   289.725 8399.68   408.810 189.342 3.2089 187.587 4.5702 1.755402       5.584262 
1 1 1 -2  9  9  o 259.267 2.8882 16023.64  356.858 16740.74  514.452 15358.58  495.433 264.852 4.0734 253.682 4.0956 11.17024       5.776372 
1 1 1 -2  9  10 o 256.934 2.8707 15754.59  351.684 16045.90  501.114 15471.87  493.682 259.274 4.0532 254.593 4.0665 4.680862       5.741475 
1 1 1 -2  9  11 o 103.801 2.0743 2588.44   96.575  2623.55   118.426 2518.74   166.860 104.873 2.3681 102.730 3.4062 2.143127       4.148553 
1 1 1 -2  9  12 o 91.626  1.6291 2003.10   71.174  2000.97   100.158 2005.27   101.160 91.577  2.2936 91.675  2.3141 -0.9770966E-01 3.258153 
1 1 1 -2  9  13 o 129.868 1.8559 4026.67   114.924 3998.10   161.489 4055.99   163.587 129.402 2.6171 130.334 2.6321 -0.9322968     3.711794 
1 1 1 -2  9  14 o 173.573 2.1791 7198.51   180.327 7043.23   252.085 7361.23   258.060 171.657 3.0797 175.489 3.0838 -3.831696      4.358246 
1 1 1 -2  9  15 o 66.345  1.9129 1044.43   57.111  1075.01   99.398  1029.36   69.779  67.039  3.1094 65.652  2.2289 1.386993       3.825735 
1 1 1 -2  9  16 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -2  9  17 o 56.157  1.8449 745.851   44.255  776.016   84.734  734.535   51.896  56.876  3.1242 55.438  1.9631 1.438477       3.689810 
1 1 1 -2  9  18 o 42.848  2.0001 423.172   39.073  500.284   67.946  385.073   47.760  45.616  3.1237 40.080  2.4989 5.535454       4.000276 
1 1 1 -2  9  19 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -2  9  20 o 82.534  2.6001 1639.82   102.329 0.0000    0.0000  1639.82   102.329 ?       ?      82.534  2.6001 ?              ?        
1 1 1 -2  9  21 o 35.582  2.2370 311.033   37.512  264.409   54.035  354.405   52.116  32.917  3.4424 38.246  2.8576 -5.329075      4.473943 
1 1 1 -2  9  22 o 29.180  4.2726 298.638   51.160  353.051   57.746  100.080   110.310 37.907  3.1946 20.453  7.9256 17.45478       8.545188 
1 1 1 -2  9  23 o 52.351  2.1868 682.486   53.861  683.771   83.116  681.555   70.720  52.208  3.3386 52.494  2.8252 -0.2860794     4.373554 
1 1 1 -2  9  24 f 28.904  2.5340 214.564   34.530  264.657   52.572  176.559   45.792  31.909  3.4552 25.900  3.7077 6.008324       5.068066 
1 1 1 -2  9  25 o 23.455  3.7984 154.560   42.484  0.0000    0.0000  154.560   42.484  ?       ?      23.455  3.7984 ?              ?        
1 1 1 -2  10 1  o 138.672 2.2936 4612.97   143.337 4664.47   176.492 4513.19   245.669 139.833 2.6469 137.511 3.7466 2.322647       4.587224 
1 1 1 -2  10 2  o 177.166 3.0615 7488.87   258.637 7488.87   258.637 0.0000    0.0000  177.166 3.0615 ?       ?      ?              ?        
1 1 1 -2  10 3  o 213.480 2.4708 10875.42  251.520 10907.69  355.503 10843.09  355.905 213.797 3.4871 213.163 3.5014 0.6348114      4.941596 
1 1 1 -2  10 4  o 236.620 2.6725 13349.51  301.405 12875.16  419.216 13857.09  433.654 232.272 3.7849 240.967 3.7740 -8.695099      5.344996 
1 1 1 -2  10 5  o 116.330 2.4219 3227.86   134.320 3137.12   188.277 3321.91   191.683 114.665 3.4434 117.995 3.4067 -3.329750      4.843829 
1 1 1 -2  10 6  o 226.469 2.5911 12235.17  279.788 12478.88  398.918 11999.21  392.520 228.689 3.6581 224.250 3.6707 4.438812       5.182254 
1 1 1 -2  10 7  o 214.004 3.5189 10933.06  359.066 11129.59  510.845 10741.16  504.801 215.906 4.9618 212.103 4.9910 3.802841       7.037789 
1 1 1 -2  10 8  o 225.373 2.5844 12118.29  277.725 12304.79  394.773 11935.55  390.781 227.090 3.6456 223.656 3.6641 3.434097       5.168779 
1 1 1 -2  10 9  o 206.663 2.4286 10190.75  239.333 10182.02  337.695 10199.57  339.246 206.574 3.4282 206.752 3.4410 -0.1774139     4.857265 
1 1 1 -2  10 10 o 301.267 3.2693 21672.13  469.618 22090.27  669.645 21267.48  658.769 304.127 4.6175 298.408 4.6296 5.718933       6.538680 
1 1 1 -2  10 11 o 134.047 1.8738 4286.47   119.760 4216.85   167.731 4358.87   171.050 132.937 2.6460 135.157 2.6540 -2.219788      3.747656 
1 1 1 -2  10 12 o 164.326 2.1013 6448.22   164.651 6487.65   232.681 6408.67   233.023 164.830 2.9604 163.821 2.9830 1.008316       4.202587 
1 1 1 -2  10 13 o 125.349 1.8235 3751.46   108.986 3701.73   152.748 3803.04   155.549 124.503 2.5728 126.195 2.5849 -1.691330      3.647084 
1 1 1 -2  10 14 o 69.706  1.5699 1159.78   52.173  1130.58   73.094  1190.11   74.494  68.811  2.2276 70.600  2.2127 -1.788948      3.139831 
1 1 1 -2  10 15 o 120.394 2.2074 3459.81   119.639 3495.40   207.108 3442.00   146.567 120.785 3.5958 120.003 2.5613 0.7824860      4.414784 
1 1 1 -2  10 16 o 101.239 2.5206 2451.70   121.684 0.0000    0.0000  2451.70   121.684 ?       ?      101.239 2.5206 ?              ?        
1 1 1 -2  10 17 o 94.038  1.9310 2102.16   76.629  2156.97   149.061 2082.48   89.338  94.751  3.2991 93.325  2.0075 1.426117       3.861909 
1 1 1 -2  10 18 o 88.362  3.3046 1880.90   139.242 1880.90   139.242 0.0000    0.0000  88.362  3.3046 ?       ?      ?              ?        
1 1 1 -2  10 19 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -2  10 20 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -2  10 21 o 26.372  2.6632 171.209   33.416  157.785   47.103  184.811   47.414  25.301  3.9042 27.444  3.6231 -2.143545      5.326305 
1 1 1 -2  10 22 o 27.222  3.9489 290.567   48.992  354.598   54.154  1.8930    114.984 37.997  2.9888 16.447  7.3105 21.55032       7.897869 
1 1 1 -2  10 23 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -2  10 24 o 28.746  2.4679 217.728   33.709  238.682   47.940  197.238   47.407  30.241  3.3245 27.251  3.6482 2.990158       4.935776 
1 1 1 -2  10 25 o 19.761  3.4290 130.086   32.587  104.646   48.791  150.572   43.783  17.213  5.3652 22.308  4.2715 -5.094328      6.857978 
1 1 1 -2  11 1  o 250.712 2.8007 15001.51  334.827 15022.61  473.941 14980.49  473.095 250.887 3.9615 250.536 3.9600 0.3518829      5.601382 
1 1 1 -2  11 2  o 183.985 2.2229 8075.35   195.009 8194.31   276.824 7958.15   274.757 185.330 3.1324 182.639 3.1548 2.690918       4.445748 
1 1 1 -2  11 3  o 280.116 4.3276 18729.33  578.047 18729.33  578.047 0.0000    0.0000  280.116 4.3276 ?       ?      ?              ?        
1 1 1 -2  11 4  o 304.830 3.2916 22181.77  478.450 21996.18  673.393 22370.97  679.915 303.543 4.6523 306.117 4.6578 -2.574585      6.583267 
1 1 1 -2  11 5  o 265.182 4.1420 16788.63  523.600 17304.82  751.123 16300.68  730.280 269.145 5.8525 261.219 5.8628 7.926331       8.283968 
1 1 1 -2  11 6  o 139.569 2.2998 4623.59   144.298 4577.33   176.294 4717.49   251.172 138.530 2.6688 140.608 3.7461 -2.077957      4.599521 
1 1 1 -2  11 7  o 301.831 6.5396 21773.52  941.228 21773.52  941.228 0.0000    0.0000  301.831 6.5396 ?       ?      ?              ?        
1 1 1 -2  11 8  o 118.314 2.1513 3355.61   114.287 3388.05   140.151 3291.23   197.449 119.184 2.4660 117.445 3.5257 1.738785       4.302504 
1 1 1 -2  11 9  o 207.255 2.4359 10250.87  240.732 10273.88  340.011 10227.75  340.885 207.489 3.4365 207.021 3.4531 0.4671783      4.871712 
1 1 1 -2  11 10 o 50.564  2.1330 609.859   51.430  0.0000    0.0000  609.859   51.430  ?       ?      50.564  2.1330 ?              ?        
1 1 1 -2  11 11 o 112.837 1.7372 3038.32   93.467  3031.05   131.385 3045.76   132.995 112.701 2.4448 112.973 2.4688 -0.2722778     3.474437 
1 1 1 -2  11 12 o 183.855 2.2590 8076.08   198.034 8000.59   278.052 8153.79   282.116 182.984 3.1866 184.725 3.2027 -1.741516      4.517977 
1 1 1 -2  11 13 o 165.792 2.1180 6569.35   167.435 6644.89   236.910 6493.97   236.668 166.746 2.9795 164.838 3.0109 1.908524       4.235942 
1 1 1 -2  11 14 o 126.203 2.2514 3809.06   128.070 3813.21   220.649 3806.96   157.273 126.186 3.6670 126.220 2.6130 -0.3314972E-01 4.502742 
1 1 1 -2  11 15 o 184.843 2.6229 8095.90   200.191 8393.75   403.602 7998.71   230.552 186.801 4.5310 182.885 2.6437 3.916168       5.245841 
1 1 1 -2  11 16 o 74.571  3.2287 1333.98   114.809 1333.98   114.809 0.0000    0.0000  74.571  3.2287 ?       ?      ?              ?        
1 1 1 -2  11 17 o 81.250  1.9087 1603.11   65.689  1539.18   124.892 1627.55   77.236  80.005  3.2737 82.494  1.9634 -2.489151      3.817316 
1 1 1 -2  11 18 o 47.075  3.3213 534.461   74.555  0.0000    0.0000  534.461   74.555  ?       ?      47.075  3.3213 ?              ?        
1 1 1 -2  11 19 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -2  11 20 o 44.108  2.0666 470.979   43.442  481.493   60.927  460.105   61.960  44.622  2.8634 43.594  2.9806 1.027847       4.133149 
1 1 1 -2  11 21 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -2  11 22 o 39.556  4.2772 509.744   57.427  574.682   65.427  291.842   119.850 48.351  2.8377 30.761  8.0700 17.58983       8.554379 
1 1 1 -2  11 23 o 32.348  2.2989 265.902   35.397  279.169   49.615  252.150   50.515  33.242  3.1300 31.453  3.3680 1.788914       4.597855 
1 1 1 -2  11 24 o 37.186  2.1163 357.491   37.422  342.949   50.711  374.879   55.452  36.432  2.9190 37.941  3.0650 -1.508286      4.232617 
1 1 1 -2  11 25 o 7.4684  2.4691 -20.0515  22.785  0.4895    30.050  -47.8349  34.948  8.2368  3.6937 6.6999  3.2776 1.536900       4.938258 
1 1 1 -2  12 1  o 396.529 4.1568 37562.64  785.976 37440.35  1109.95 37685.63  1113.14 395.881 5.8797 397.176 5.8774 -1.295013      8.313512 
1 1 1 -2  12 2  o 282.658 4.3633 19069.77  588.110 19069.77  588.110 0.0000    0.0000  282.658 4.3633 ?       ?      ?              ?        
1 1 1 -2  12 3  o 198.602 3.3136 9409.99   313.808 9409.99   313.808 0.0000    0.0000  198.602 3.3136 ?       ?      ?              ?        
1 1 1 -2  12 4  o 572.969 5.8778 78576.46  1605.94 78657.75  2270.51 78495.09  2271.76 573.267 8.3059 572.670 8.3191 0.5966187      11.75565 
1 1 1 -2  12 5  o 217.478 3.5444 11284.60  367.573 11284.60  367.573 0.0000    0.0000  217.478 3.5444 ?       ?      ?              ?        
1 1 1 -2  12 6  o 374.549 3.9488 33503.67  705.224 33088.94  990.482 33930.07  1004.34 372.199 5.5807 376.899 5.5882 -4.700104      7.897617 
1 1 1 -2  12 7  o 341.433 5.1546 27847.25  838.594 26706.58  1159.82 29096.83  1213.93 334.118 7.2796 348.747 7.2996 -14.62827      10.30911 
1 1 1 -2  12 8  o 92.928  2.2825 2059.76   101.146 0.0000    0.0000  2059.76   101.146 ?       ?      92.928  2.2825 ?              ?        
1 1 1 -2  12 9  o 173.594 2.1594 7190.96   178.745 7176.62   251.874 7205.50   253.705 173.420 3.0458 173.768 3.0618 -0.3479156     4.318749 
1 1 1 -2  12 10 o 119.328 1.7726 3398.20   100.850 3469.03   142.675 3327.47   142.571 120.572 2.4815 118.084 2.5320 2.487793       3.545252 
1 1 1 -2  12 11 o 272.133 3.0129 17718.29  390.964 17906.51  554.608 17532.36  551.221 273.572 4.2514 270.694 4.2704 2.877350       6.025817 
1 1 1 -2  12 12 o 76.199  1.5628 1385.11   56.767  1345.68   79.093  1427.00   81.522  75.081  2.2091 77.317  2.2112 -2.235443      3.125634 
1 1 1 -2  12 13 o 145.130 2.3993 5007.87   156.747 5133.50   272.348 4945.64   191.675 146.403 3.9012 143.857 2.7942 2.545547       4.798582 
1 1 1 -2  12 14 o 30.091  2.1016 197.823   28.567  279.832   51.559  161.495   34.316  34.194  3.1621 25.988  2.7691 8.206171       4.203177 
1 1 1 -2  12 15 o 60.345  1.9212 870.046   52.096  875.740   90.435  867.218   63.733  60.455  3.1370 60.235  2.2189 0.2203445      3.842445 
1 1 1 -2  12 16 o 32.882  2.0582 247.233   30.847  300.142   53.874  221.426   37.625  35.358  3.1953 30.405  2.5951 4.952734       4.116316 
1 1 1 -2  12 17 o 162.181 2.6272 6445.73   192.484 6036.21   323.893 6669.32   239.331 157.796 4.3045 166.566 3.0132 -8.770905      5.254370 
1 1 1 -2  12 18 o 136.036 3.9309 4490.93   254.992 0.0000    0.0000  4490.93   254.992 ?       ?      136.036 3.9309 ?              ?        
1 1 1 -2  12 19 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -2  12 20 o 86.549  1.8207 1809.82   75.119  1849.24   105.883 1769.88   106.590 87.514  2.5373 85.583  2.6118 1.930351       3.641359 
1 1 1 -2  12 21 o 34.522  2.2706 293.509   37.262  313.217   52.068  272.818   53.350  35.762  3.0533 33.283  3.3615 2.479202       4.541174 
1 1 1 -2  12 22 o 32.055  3.7845 260.689   57.848  0.0000    0.0000  260.689   57.848  ?       ?      32.055  3.7845 ?              ?        
1 1 1 -2  12 23 o 13.885  3.3724 51.995    26.854  47.441    36.001  57.708    40.321  13.338  4.6304 14.431  4.9043 -1.092978      6.744854 
1 1 1 -2  12 24 o 31.972  2.2968 272.310   34.969  260.424   47.961  285.800   51.096  31.261  3.2174 32.682  3.2786 -1.421566      4.593588 
1 1 1 -2  13 1  o 322.811 3.4653 24865.13  533.274 24216.53  744.182 25549.73  764.559 318.487 4.9001 327.136 4.9012 -8.649323      6.930558 
1 1 1 -2  13 2  f 221.457 3.5930 11701.53  379.433 11701.53  379.433 0.0000    0.0000  221.457 3.5930 ?       ?      ?              ?        
1 1 1 -2  13 3  o 179.856 2.1960 7711.22   188.250 8043.45   269.996 7396.93   262.608 183.624 3.0835 176.089 3.1275 7.535690       4.391948 
1 1 1 -2  13 4  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -2  13 5  f 441.548 4.5883 46599.15  966.036 47130.27  1373.84 46079.70  1358.65 444.037 6.4884 439.060 6.4894 4.977020       9.176641 
1 1 1 -2  13 6  o 105.928 1.6639 2676.51   84.041  2713.73   118.763 2639.18   118.941 106.666 2.3349 105.190 2.3712 1.475960       3.327847 
1 1 1 -2  13 7  o 219.240 2.5327 11471.68  264.781 11513.41  374.502 11429.97  374.412 219.639 3.5757 218.841 3.5879 0.7980042      5.065443 
1 1 1 -2  13 8  o 235.753 2.6790 13269.13  301.164 13268.81  425.122 13269.45  426.704 235.751 3.7816 235.755 3.7956 -0.4501343E-02 5.357944 
1 1 1 -2  13 9  o 68.321  2.1459 1113.58   69.913  0.0000    0.0000  1113.58   69.913  ?       ?      68.321  2.1459 ?              ?        
1 1 1 -2  13 10 o 106.524 1.6925 2708.38   85.967  2712.11   120.832 2704.56   122.335 106.599 2.3771 106.449 2.4100 0.1500015      3.385097 
1 1 1 -2  13 11 o 74.680  2.1755 1331.20   77.472  1331.20   77.472  0.0000    0.0000  74.680  2.1755 ?       ?      ?              ?        
1 1 1 -2  13 12 o 58.934  1.8939 841.191   50.215  794.546   85.532  865.726   62.031  57.650  3.1114 60.219  2.1602 -2.568943      3.787750 
1 1 1 -2  13 13 o 52.715  1.8923 663.983   45.243  664.807   76.964  663.549   55.927  52.720  3.0615 52.710  2.2251 0.1004028E-01  3.784647 
1 1 1 -2  13 14 o 99.375  2.0864 2401.43   93.267  2246.65   158.445 2483.50   115.373 96.818  3.4319 101.932 2.3736 -5.114426      4.172802 
1 1 1 -2  13 15 o 160.078 2.4307 6219.65   162.231 6012.56   316.629 6293.36   188.912 157.976 4.2032 162.180 2.4428 -4.204422      4.861459 
1 1 1 -2  13 16 o 20.878  2.5696 99.000    22.822  126.602   43.790  88.708    26.740  22.531  4.2312 19.224  2.9169 3.306835       5.139175 
1 1 1 -2  13 17 o 63.639  3.1938 975.675   96.919  975.675   96.919  0.0000    0.0000  63.639  3.1938 ?       ?      ?              ?        
1 1 1 -2  13 18 o 96.510  3.5059 2255.36   161.346 0.0000    0.0000  2255.36   161.346 ?       ?      96.510  3.5059 ?              ?        
1 1 1 -2  13 19 o 58.627  1.8339 832.390   51.021  895.057   70.733  764.419   73.665  60.977  2.4327 56.278  2.7450 4.698841       3.667824 
1 1 1 -2  13 20 o 34.898  3.7659 360.252   48.534  227.744   94.487  407.745   56.567  28.835  6.9528 40.961  2.8961 -12.12650      7.531815 
1 1 1 -2  13 21 o 37.721  2.2861 351.299   41.115  346.902   57.538  355.886   58.772  37.486  3.2189 37.956  3.2472 -0.4708176     4.572280 
1 1 1 -2  13 22 o 11.722  3.2404 20.959    28.534  48.086    38.458  -12.2635  42.559  13.737  4.7849 9.7075  4.3710 4.029303       6.480779 
1 1 1 -2  13 23 o 13.805  3.2667 52.232    26.182  33.416    36.566  72.025    37.504  11.878  4.5742 15.732  4.6649 -3.853801      6.533356 
1 1 1 -2  13 24 o 27.213  2.5941 213.393   31.465  249.982   42.460  168.824   46.861  30.712  2.8993 23.714  4.3025 6.998024       5.188178 
1 1 1 -2  14 1  o 317.597 4.8313 24083.74  731.685 24083.74  731.685 0.0000    0.0000  317.597 4.8313 ?       ?      ?              ?        
1 1 1 -2  14 2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -2  14 3  o 155.471 2.0072 5761.06   148.713 6049.28   213.501 5489.43   207.262 159.245 2.8116 151.696 2.8653 7.549286       4.014308 
1 1 1 -2  14 4  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -2  14 5  o 587.014 6.0248 82593.66  1686.31 83703.16  2402.33 81515.97  2367.64 590.897 8.5259 583.130 8.5147 7.767090       12.04951 
1 1 1 -2  14 6  o 262.368 2.9085 16435.07  363.876 16389.82  513.320 16480.77  515.885 262.005 4.1086 262.731 4.1178 -0.7251282     5.816935 
1 1 1 -2  14 7  o 160.516 2.0535 6148.00   157.176 6107.50   221.332 6189.20   223.242 159.983 2.9013 161.049 2.9069 -1.066254      4.107040 
1 1 1 -2  14 8  o 124.112 1.7960 3674.92   106.277 3613.88   148.907 3738.30   151.729 123.061 2.5375 125.162 2.5422 -2.100410      3.591936 
1 1 1 -2  14 9  o 140.368 1.9118 4701.41   127.933 4584.33   178.480 4825.13   183.471 138.572 2.7011 142.164 2.7064 -3.592407      3.823664 
1 1 1 -2  14 10 o 179.522 3.1435 7701.51   269.095 0.0000    0.0000  7701.51   269.095 ?       ?      179.522 3.1435 ?              ?        
1 1 1 -2  14 11 o 174.202 2.6656 7249.19   209.042 7305.09   361.654 7221.14   256.172 174.596 4.3439 173.807 3.0909 0.7887421      5.331292 
1 1 1 -2  14 12 o 79.738  2.0388 1583.70   73.069  1307.26   119.554 1748.53   92.319  73.910  3.3922 85.566  2.2626 -11.65657      4.077547 
1 1 1 -2  14 13 o 176.744 3.1301 7507.44   263.803 7542.18   372.624 7472.54   373.525 177.159 4.4109 176.329 4.4424 0.8296356      6.260244 
1 1 1 -2  14 14 o 150.038 2.4688 5417.67   166.921 5354.00   286.686 5450.33   205.311 149.208 4.0293 150.867 2.8539 -1.659012      4.937613 
1 1 1 -2  14 15 o 33.233  2.1181 269.748   31.275  251.470   54.351  278.796   38.240  32.336  3.5248 34.130  2.3497 -1.793369      4.236217 
1 1 1 -2  14 16 f 92.557  2.0350 2049.75   84.878  2083.13   146.788 2032.98   104.034 93.009  3.3097 92.105  2.3687 0.9037476      4.069988 
1 1 1 -2  14 17 o 38.719  1.9253 358.424   35.438  324.753   48.189  398.078   52.296  36.747  2.7501 40.692  2.6951 -3.944466      3.850543 
1 1 1 -2  14 18 o 52.771  2.5026 669.850   62.975  669.850   62.975  0.0000    0.0000  52.771  2.5026 ?       ?      ?              ?        
1 1 1 -2  14 19 o 78.191  2.4953 1474.80   93.037  1474.80   93.037  0.0000    0.0000  78.191  2.4953 ?       ?      ?              ?        
1 1 1 -2  14 20 o 32.190  3.2530 254.164   49.934  0.0000    0.0000  254.164   49.934  ?       ?      32.190  3.2530 ?              ?        
1 1 1 -2  14 21 o 40.399  2.2163 405.457   42.558  441.043   60.134  369.748   60.238  42.250  2.9848 38.547  3.2772 3.703705       4.432675 
1 1 1 -2  14 22 f 17.034  3.3369 79.190    27.927  64.398    36.467  100.171   43.430  15.243  4.6182 18.825  4.8179 -3.582417      6.673819 
1 1 1 -2  14 23 o 30.500  2.3012 250.478   32.360  277.462   42.597  213.650   49.763  32.930  2.7127 28.069  3.7180 4.861855       4.602377 
1 1 1 -2  14 24 o 15.957  3.0344 85.653    24.877  104.499   32.114  57.372    39.339  18.841  3.7064 13.073  4.8054 5.768602       6.068743 
1 1 1 -2  15 1  o 122.290 2.4978 3567.31   145.654 3567.31   145.654 0.0000    0.0000  122.290 2.4978 ?       ?      ?              ?        
1 1 1 -2  15 2  o 425.923 4.4675 43386.20  907.342 43271.41  1281.10 43501.75  1285.26 425.358 6.3161 426.488 6.3198 -1.129852      8.934906 
1 1 1 -2  15 3  o 241.292 3.8549 13898.01  443.540 13898.01  443.540 0.0000    0.0000  241.292 3.8549 ?       ?      ?              ?        
1 1 1 -2  15 4  o 160.925 2.0478 6178.03   157.120 6315.96   223.410 6043.06   221.013 162.702 2.8796 159.147 2.9123 3.555115       4.095543 
1 1 1 -2  15 5  o 217.758 2.5203 11317.48  261.685 11158.47  367.253 11481.48  372.970 216.204 3.5622 219.311 3.5664 -3.106705      5.040699 
1 1 1 -2  15 6  o 162.446 2.0645 6296.20   159.894 6175.96   223.939 6421.25   228.376 160.864 2.9194 164.028 2.9198 -3.163391      4.128904 
1 1 1 -2  15 7  o 152.573 2.8072 5556.75   204.240 5556.75   204.240 0.0000    0.0000  152.573 2.8072 ?       ?      ?              ?        
1 1 1 -2  15 8  o 223.320 3.1790 12061.54  320.572 11538.54  543.761 12340.16  396.877 219.427 5.1968 227.213 3.6630 -7.785675      6.358036 
1 1 1 -2  15 9  f 94.234  1.9994 2133.74   84.950  2082.11   145.340 2160.52   104.695 93.333  3.2656 95.134  2.3079 -1.800392      3.998823 
1 1 1 -2  15 10 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -2  15 11 o 241.598 3.1770 14000.18  317.694 14013.93  632.645 13995.55  367.375 241.299 5.4982 241.897 3.1849 -0.5971222     6.354059 
1 1 1 -2  15 12 o 96.936  2.0176 2226.52   88.260  2311.63   153.045 2184.11   108.035 98.264  3.2662 95.608  2.3697 2.656181       4.035280 
1 1 1 -2  15 13 o 130.827 2.6454 4107.06   164.992 3993.18   230.585 4226.53   236.182 128.968 3.7495 132.687 3.7328 -3.718903      5.290783 
1 1 1 -2  15 14 f 31.445  2.1291 242.809   29.843  220.448   51.154  254.346   36.744  30.286  3.5421 32.603  2.3634 -2.317360      4.258176 
1 1 1 -2  15 15 o 78.834  1.9168 1527.19   63.396  1413.16   121.150 1570.19   74.394  76.639  3.3150 81.028  1.9254 -4.388359      3.833631 
1 1 1 -2  15 16 o 82.014  2.0271 1623.43   76.536  1594.46   125.209 1640.71   96.707  81.334  3.2284 82.694  2.4525 -1.360359      4.054241 
1 1 1 -2  15 17 o 66.023  1.7431 1047.07   54.869  1028.47   76.808  1066.46   78.411  65.425  2.4620 66.621  2.4682 -1.195961      3.486180 
1 1 1 -2  15 18 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -2  15 19 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -2  15 20 o 12.164  4.7104 27.202    38.944  0.0000    0.0000  27.202    38.944  ?       ?      12.164  4.7104 ?              ?        
1 1 1 -2  15 21 o 76.007  1.9293 1427.98   69.915  1443.60   98.404  1412.07   99.353  76.456  2.6991 75.559  2.7575 0.8966064      3.858617 
1 1 1 -2  15 22 o 9.9247  2.9428 9.1931    23.382  -1.3113   30.535  24.083    36.354  8.6822  3.8172 11.167  4.4800 -2.485035      5.885663 
1 1 1 -2  15 23 o 26.830  2.3918 192.997   30.369  164.229   40.921  228.267   45.309  24.512  3.5009 29.147  3.2599 -4.635027      4.783623 
1 1 1 -2  16 1  o 199.646 2.9009 9550.74   260.823 9615.34   320.575 9424.24   448.605 200.705 3.3496 198.587 4.7373 2.117844       5.801875 
1 1 1 -2  16 2  o 63.125  2.3276 953.368   64.351  1531.67   97.566  508.089   85.613  80.123  2.5536 46.127  3.8923 33.99676       4.655212 
1 1 1 -2  16 3  f 302.375 4.6463 21901.43  669.890 22214.80  953.839 21596.42  941.024 304.510 6.5689 300.241 6.5728 4.268982       9.292572 
1 1 1 -2  16 4  o 137.443 3.7545 4511.92   246.066 4511.92   246.066 0.0000    0.0000  137.443 3.7545 ?       ?      ?              ?        
1 1 1 -2  16 5  o 138.768 3.7745 4600.83   249.764 4600.83   249.764 0.0000    0.0000  138.768 3.7745 ?       ?      ?              ?        
1 1 1 -2  16 6  o 104.423 2.0283 2581.50   95.319  2669.93   166.079 2538.06   116.399 105.721 3.2944 103.125 2.3670 2.596703       4.056551 
1 1 1 -2  16 7  o 126.048 2.2298 3844.85   126.678 3643.08   215.176 3951.87   156.714 123.440 3.6556 128.656 2.5544 -5.216415      4.459649 
1 1 1 -2  16 8  o 70.759  2.1560 1196.22   72.726  1157.77   102.135 1235.77   103.580 69.605  3.0772 71.914  3.0205 -2.309471      4.311930 
1 1 1 -2  16 9  o 131.810 2.1870 4256.33   119.897 3940.79   232.389 4370.79   139.963 128.312 3.7981 135.309 2.1692 -6.997162      4.373927 
1 1 1 -2  16 10 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -2  16 11 o 139.835 2.3607 4696.71   148.770 4635.48   255.460 4728.12   183.005 139.046 3.8528 140.624 2.7291 -1.577744      4.721490 
1 1 1 -2  16 12 o 139.479 2.3617 4670.10   148.517 4640.46   255.217 4685.28   182.624 139.023 3.8498 139.934 2.7369 -0.9108887     4.723500 
1 1 1 -2  16 13 o 56.675  3.0791 770.217   83.214  770.217   83.214  0.0000    0.0000  56.675  3.0791 ?       ?      ?              ?        
1 1 1 -2  16 14 o 50.669  1.8346 615.784   39.846  614.168   75.065  616.418   47.017  50.565  3.1132 50.773  1.9420 -0.2074890     3.669199 
1 1 1 -2  16 15 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -2  16 16 o 34.374  2.0418 283.839   33.400  274.641   45.537  294.548   49.138  33.779  2.8270 34.968  2.9469 -1.188507      4.083676 
1 1 1 -2  16 17 o 55.848  2.5420 750.660   67.696  0.0000    0.0000  750.660   67.696  ?       ?      55.848  2.5420 ?              ?        
1 1 1 -2  16 18 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -2  16 19 o 39.420  2.1229 376.634   39.749  343.969   53.496  416.896   59.392  37.530  2.9892 41.309  3.0151 -3.778923      4.245734 
1 1 1 -2  16 20 o 41.300  3.0505 421.753   60.076  0.0000    0.0000  421.753   60.076  ?       ?      41.300  3.0505 ?              ?        
1 1 1 -2  16 21 o 61.690  2.7225 947.872   80.087  0.0000    0.0000  947.872   80.087  ?       ?      61.690  2.7225 ?              ?        
1 1 1 -2  16 22 o 24.688  2.4470 159.352   28.429  148.440   36.880  175.329   44.626  23.808  3.2486 25.568  3.6602 -1.759943      4.893937 
1 1 1 -2  16 23 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -2  17 1  o 215.382 3.5473 11099.96  364.243 11374.86  521.480 10838.08  508.981 217.985 5.0168 212.779 5.0164 5.205429       7.094553 
1 1 1 -2  17 2  o 193.808 3.2859 8982.11   303.588 8711.00   423.927 9267.51   434.963 190.806 4.6593 196.810 4.6347 -6.004211      6.571869 
1 1 1 -2  17 3  o 169.343 3.0288 6789.56   243.123 7906.83   363.513 5885.32   327.029 181.832 4.1924 156.855 4.3723 24.97752       6.057505 
1 1 1 -2  17 4  o 73.369  3.0275 1285.64   105.921 0.0000    0.0000  1285.64   105.921 ?       ?      73.369  3.0275 ?              ?        
1 1 1 -2  17 5  o 184.376 2.7323 8009.09   225.657 8481.92   398.959 7786.67   273.633 188.225 4.4450 180.527 3.1787 7.697754       5.464596 
1 1 1 -2  17 6  o 130.066 2.2326 4009.89   130.430 4140.69   228.054 3946.31   159.001 131.580 3.6347 128.552 2.5938 3.028351       4.465283 
1 1 1 -2  17 7  o 57.615  2.9570 793.227   81.240  793.227   81.240  0.0000    0.0000  57.615  2.9570 ?       ?      ?              ?        
1 1 1 -2  17 8  o 239.966 3.8774 13807.79  443.066 12997.20  608.518 14722.39  646.375 232.490 5.4889 247.443 5.4781 -14.95332      7.754846 
1 1 1 -2  17 9  o 93.296  1.9800 2056.18   83.163  2153.93   145.219 2008.47   101.445 94.889  3.2094 91.702  2.3199 3.187225       3.960076 
1 1 1 -2  17 10 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -2  17 11 o 38.272  1.9485 334.764   34.635  423.781   57.528  284.152   43.378  42.078  2.8671 34.466  2.6393 7.612358       3.896941 
1 1 1 -2  17 12 o 105.012 2.0753 2608.35   98.307  2747.31   171.136 2539.91   120.099 106.992 3.3543 103.033 2.4445 3.959602       4.150533 
1 1 1 -2  17 13 o 77.921  3.1584 1458.26   117.354 1458.26   117.354 0.0000    0.0000  77.921  3.1584 ?       ?      ?              ?        
1 1 1 -2  17 14 o 89.366  1.8679 1851.56   70.382  2056.10   139.632 1781.90   81.491  92.437  3.1678 86.294  1.9804 6.143120       3.735863 
1 1 1 -2  17 15 o 145.585 2.8897 5100.94   200.607 0.0000    0.0000  5100.94   200.607 ?       ?      145.585 2.8897 ?              ?        
1 1 1 -2  17 16 o 57.486  1.7750 798.866   48.339  893.038   67.855  701.826   68.881  60.977  2.3336 53.995  2.6753 6.982700       3.550056 
1 1 1 -2  17 17 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -2  17 18 o 30.110  7.1222 249.776   100.659 0.0000    0.0000  249.776   100.659 ?       ?      30.110  7.1222 ?              ?        
1 1 1 -2  17 19 o 59.693  1.9064 870.985   54.194  888.661   75.247  851.934   78.118  60.365  2.6141 59.021  2.7756 1.344509       3.812821 
1 1 1 -2  17 20 o 11.314  3.2375 8.9846    28.543  -18.1709  37.644  45.710    43.778  8.8248  4.0276 13.804  5.0700 -4.979278      6.475076 
1 1 1 -2  17 21 o 60.505  2.6003 916.937   75.024  916.937   75.024  0.0000    0.0000  60.505  2.6003 ?       ?      ?              ?        
1 1 1 -2  17 22 o 27.070  2.4017 196.601   30.780  187.129   40.817  209.088   46.865  26.467  3.2341 27.673  3.5515 -1.205299      4.803411 
1 1 1 -2  17 23 o 17.517  3.2985 104.578   27.832  103.688   36.283  105.851   43.383  17.899  4.3040 17.135  4.9997 0.7640705      6.597069 
1 1 1 -2  18 1  o 92.058  2.2470 2025.39   98.627  2001.68   140.014 2048.75   138.952 91.521  3.2083 92.595  3.1470 -1.073807      4.494055 
1 1 1 -2  18 2  o 204.526 3.4254 10000.87  333.625 10702.16  485.467 9373.25   459.257 211.309 4.8179 197.743 4.8705 13.56537       6.850842 
1 1 1 -2  18 3  o 145.455 2.7413 5062.41   190.127 5123.55   268.788 5001.18   268.973 146.337 3.8519 144.572 3.9016 1.764648       5.482648 
1 1 1 -2  18 4  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -2  18 5  o 60.109  1.7797 858.414   47.896  875.719   84.036  850.088   58.290  60.538  2.9111 59.679  2.0483 0.8595085      3.559472 
1 1 1 -2  18 6  o 153.190 2.2915 5493.72   144.545 5846.06   294.610 5382.02   165.883 156.249 3.9541 150.132 2.3171 6.116455       4.583016 
1 1 1 -2  18 7  o 46.185  2.9430 509.917   64.815  509.917   64.815  0.0000    0.0000  46.185  2.9430 ?       ?      ?              ?        
1 1 1 -2  18 8  o 112.253 3.4527 3016.66   184.817 3016.66   184.817 0.0000    0.0000  112.253 3.4527 ?       ?      ?              ?        
1 1 1 -2  18 9  o 53.509  1.8584 692.255   44.404  662.216   77.022  707.209   54.344  52.602  3.0706 54.415  2.0944 -1.812443      3.716862 
1 1 1 -2  18 10 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -2  18 11 o 67.820  1.9063 1089.82   59.025  1140.88   100.017 1062.53   73.114  68.987  3.0404 66.653  2.3004 2.333855       3.812557 
1 1 1 -2  18 12 o 86.882  1.9745 1804.61   77.508  1826.54   133.219 1793.39   95.297  87.202  3.2037 86.561  2.3087 0.6411514      3.948946 
1 1 1 -2  18 13 o 59.048  1.7745 815.139   44.873  883.621   86.363  789.815   52.518  60.636  2.9869 57.461  1.9167 3.174809       3.548970 
1 1 1 -2  18 14 o 87.415  3.2760 1843.11   136.558 1843.11   136.558 0.0000    0.0000  87.415  3.2760 ?       ?      ?              ?        
1 1 1 -2  18 15 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -2  18 16 o 39.432  2.0158 378.905   37.529  427.057   52.145  327.159   54.056  42.098  2.5976 36.767  3.0832 5.330723       4.031569 
1 1 1 -2  18 17 o 24.617  2.5014 149.933   28.948  161.590   38.882  135.434   43.361  25.766  3.1646 23.469  3.8746 2.296850       5.002770 
1 1 1 -2  18 18 o 50.043  2.9204 676.402   57.257  725.109   66.220  532.119   113.973 54.637  2.5417 45.449  5.2589 9.187382       5.840892 
1 1 1 -2  18 19 o 30.949  2.4481 239.445   36.099  228.968   49.880  250.968   52.310  30.241  3.4590 31.657  3.4652 -1.416742      4.896155 
1 1 1 -2  18 20 o 34.816  2.1950 306.299   36.348  334.378   51.925  279.322   50.897  36.454  2.9871 33.179  3.2170 3.274757       4.389988 
1 1 1 -2  18 21 o 27.982  2.3409 204.460   31.104  181.605   42.181  231.699   46.049  26.231  3.3722 29.733  3.2478 -3.501951      4.681847 
1 1 1 -2  18 22 o 21.816  2.7511 143.738   26.780  169.015   35.447  110.123   40.877  25.099  2.9616 18.532  4.6371 6.567793       5.502148 
1 1 1 -2  19 1  o 187.500 3.2229 8426.04   288.099 8651.90   412.112 8210.14   402.912 189.959 4.5496 185.042 4.5662 4.916916       6.445889 
1 1 1 -2  19 2  o 65.229  2.0856 1016.56   64.703  1117.98   92.784  920.559   90.276  68.400  2.8447 62.058  3.0507 6.342686       4.171160 
1 1 1 -2  19 3  f 60.937  2.0864 890.015   60.122  1037.43   86.022  749.240   84.062  65.894  2.7377 55.980  3.1491 9.914474       4.172748 
1 1 1 -2  19 4  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -2  19 5  o 159.816 2.9165 6120.87   222.242 6031.82   311.859 6212.75   316.794 158.635 4.1227 160.996 4.1265 -2.360962      5.833020 
1 1 1 -2  19 6  o 71.039  3.0215 1206.95   102.355 1206.95   102.355 0.0000    0.0000  71.039  3.0215 ?       ?      ?              ?        
1 1 1 -2  19 7  o 64.871  1.7745 1039.36   47.211  939.456   92.856  1074.18   54.826  62.657  3.1078 67.084  1.7139 -4.427555      3.549099 
1 1 1 -2  19 8  o 59.966  2.9914 860.688   85.537  860.688   85.537  0.0000    0.0000  59.966  2.9914 ?       ?      ?              ?        
1 1 1 -2  19 9  o 68.792  1.8541 1100.35   58.176  1240.11   100.286 1029.47   71.422  71.962  2.9225 65.622  2.2824 6.339828       3.708178 
1 1 1 -2  19 10 o 74.504  2.2685 1327.62   80.592  0.0000    0.0000  1327.62   80.592  ?       ?      74.504  2.2685 ?              ?        
1 1 1 -2  19 11 o 122.194 2.2196 3577.56   122.104 3611.25   211.238 3560.66   149.635 122.481 3.6168 121.908 2.5741 0.5732193      4.439254 
1 1 1 -2  19 12 o 25.642  2.1694 162.223   23.336  149.243   44.510  167.143   27.405  24.863  3.7542 26.421  2.1751 -1.558105      4.338818 
1 1 1 -2  19 13 o 21.639  2.7990 116.717   28.000  101.227   40.745  130.579   38.542  20.025  4.3881 23.253  3.4760 -3.227871      5.598050 
1 1 1 -2  19 14 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -2  19 15 o 28.716  3.3427 199.921   45.772  0.0000    0.0000  199.921   45.772  ?       ?      28.716  3.3427 ?              ?        
1 1 1 -2  19 16 o 95.257  1.7979 2190.81   81.632  2266.35   115.637 2115.76   115.253 96.913  2.5023 93.601  2.5822 3.311340       3.595707 
1 1 1 -2  19 17 o 21.595  4.4023 120.539   43.796  0.0000    0.0000  120.539   43.796  ?       ?      21.595  4.4023 ?              ?        
1 1 1 -2  19 18 f 36.690  3.2610 333.522   57.053  0.0000    0.0000  333.522   57.053  ?       ?      36.690  3.2610 ?              ?        
1 1 1 -2  19 19 o 21.265  3.2602 123.986   32.174  106.183   45.544  141.723   45.458  19.537  4.8978 22.993  4.3043 -3.455389      6.520411 
1 1 1 -2  19 20 o 16.735  3.1415 80.132    25.468  83.043    34.433  76.617    37.843  17.183  4.2306 16.288  4.6452 0.8957825      6.282942 
1 1 1 -2  19 21 o 16.179  3.0783 76.617    24.132  61.734    31.269  98.535    37.947  14.332  4.2617 18.026  4.4431 -3.693987      6.156606 
1 1 1 -2  19 22 o 25.336  2.4012 185.884   28.384  197.055   37.641  171.159   43.215  26.755  2.9504 23.917  3.7892 2.838064       4.802370 
1 1 1 -2  20 1  o 58.696  2.0405 823.133   57.068  870.210   81.813  778.520   79.643  60.332  2.8437 57.060  2.9271 3.271507       4.080997 
1 1 1 -2  20 2  o 63.114  2.1390 953.074   63.026  1229.09   92.235  711.307   86.323  71.710  2.6973 54.518  3.3205 17.19195       4.277994 
1 1 1 -2  20 3  o 138.293 2.6841 4582.42   176.995 4536.60   248.968 4629.23   251.670 137.594 3.7946 138.991 3.7972 -1.397049      5.368176 
1 1 1 -2  20 4  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -2  20 5  o 121.459 2.5699 3504.28   147.617 4205.07   219.333 2923.99   199.586 132.489 3.4717 110.429 3.7902 22.05996       5.139894 
1 1 1 -2  20 6  o 100.233 1.8678 2325.84   77.236  2556.80   158.160 2253.51   88.507  103.324 3.2101 97.142  1.9107 6.181450       3.735666 
1 1 1 -2  20 7  o 87.628  1.9053 1769.21   75.005  2038.58   134.130 1646.66   90.473  92.257  3.0489 82.998  2.2859 9.258469       3.810697 
1 1 1 -2  20 8  o 36.118  1.8067 303.158   29.234  338.232   52.243  287.168   35.273  37.575  2.9158 34.661  2.1342 2.914005       3.613360 
1 1 1 -2  20 9  o 78.970  1.9258 1507.46   68.291  1453.72   117.379 1534.97   83.964  77.830  3.1627 80.110  2.1980 -2.280472      3.851509 
1 1 1 -2  20 10 o 46.262  1.9049 514.237   40.364  509.118   66.978  517.156   50.581  46.044  3.0505 46.480  2.2821 -0.4352493     3.809721 
1 1 1 -2  20 11 o 85.218  1.8520 1714.18   65.821  1800.76   131.122 1685.01   76.105  86.507  3.1786 83.928  1.9016 2.579208       3.704041 
1 1 1 -2  20 12 o 64.292  3.1074 995.739   95.264  995.739   95.264  0.0000    0.0000  64.292  3.1074 ?       ?      ?              ?        
1 1 1 -2  20 13 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -2  20 14 o 48.031  3.3010 558.878   75.604  0.0000    0.0000  558.878   75.604  ?       ?      48.031  3.3010 ?              ?        
1 1 1 -2  20 15 f 78.239  1.7741 1475.56   66.164  1507.92   95.095  1445.19   92.118  79.065  2.5223 77.412  2.4955 1.652634       3.548125 
1 1 1 -2  20 16 o 79.260  2.4844 1520.41   93.898  1520.41   93.898  0.0000    0.0000  79.260  2.4844 ?       ?      ?              ?        
1 1 1 -2  20 17 o 37.419  2.0424 343.054   36.430  356.035   51.991  330.533   51.062  38.124  2.8599 36.713  2.9167 1.410397       4.084836 
1 1 1 -2  20 18 o 26.046  2.6347 175.284   31.269  215.391   44.660  136.718   43.794  29.357  3.1903 22.736  4.1939 6.620598       5.269393 
1 1 1 -2  20 19 o 52.766  2.5660 693.881   64.565  693.881   64.565  0.0000    0.0000  52.766  2.5660 ?       ?      ?              ?        
1 1 1 -2  20 20 o 19.796  2.8829 111.859   26.160  113.226   35.065  110.142   39.284  20.159  3.7869 19.434  4.3478 0.7244034      5.765735 
1 1 1 -2  20 21 o 9.3341  3.9017 16.628    29.037  16.628    29.037  0.0000    0.0000  9.3341  3.9017 ?       ?      ?              ?        
1 1 1 -2  21 1  o 54.282  2.0134 705.016   52.115  705.986   73.848  704.054   73.557  54.319  2.8510 54.245  2.8437 0.7387543E-01  4.026762 
1 1 1 -2  21 2  o 18.759  2.4405 86.669    20.967  145.556   31.320  38.850    28.224  24.670  2.6624 12.848  4.0909 11.82130       4.880952 
1 1 1 -2  21 3  o 121.912 2.5479 3549.37   147.534 4024.16   215.785 3132.62   202.169 129.556 3.4929 114.267 3.7103 15.28929       5.095737 
1 1 1 -2  21 4  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -2  21 5  o 69.931  2.1651 1172.44   71.833  1330.58   103.017 1022.79   100.215 74.542  2.8982 65.321  3.2173 9.220459       4.330214 
1 1 1 -2  21 6  o 55.137  2.0967 727.889   55.035  787.933   79.012  671.304   76.702  57.351  2.8892 52.923  3.0394 4.427761       4.193449 
1 1 1 -2  21 7  o 33.535  1.9590 284.031   28.665  230.627   49.378  311.176   35.204  30.991  3.3413 36.078  2.0463 -5.087223      3.918094 
1 1 1 -2  21 8  o 82.890  1.9288 1647.22   71.659  1646.23   124.769 1647.71   87.535  82.795  3.1602 82.984  2.2121 -0.1892700     3.857536 
1 1 1 -2  21 9  o 116.812 2.5194 3287.90   140.325 3325.03   198.360 3250.70   198.538 117.480 3.5409 116.144 3.5848 1.335480       5.038706 
1 1 1 -2  21 10 o 72.675  1.9524 1305.52   63.145  1160.30   107.871 1381.21   77.883  69.407  3.2593 75.943  2.1506 -6.536835      3.904897 
1 1 1 -2  21 11 o 64.352  3.0983 997.847   95.076  997.847   95.076  0.0000    0.0000  64.352  3.0983 ?       ?      ?              ?        
1 1 1 -2  21 12 o 14.025  3.0286 48.215    22.110  48.117    30.669  48.321    31.903  13.989  4.2345 14.060  4.3312 -0.7088280E-01 6.057278 
1 1 1 -2  21 13 o 50.371  1.7442 610.565   41.878  591.311   59.283  629.742   59.165  49.571  2.5080 51.172  2.4247 -1.600910      3.488412 
1 1 1 -2  21 14 o 60.476  3.2107 888.301   92.591  0.0000    0.0000  888.301   92.591  ?       ?      60.476  3.2107 ?              ?        
1 1 1 -2  21 15 o 25.747  2.3855 162.374   29.263  154.904   41.406  169.828   41.361  25.139  3.4541 26.355  3.2911 -1.216263      4.770957 
1 1 1 -2  21 16 o 38.811  2.0223 366.980   37.291  413.636   54.449  325.762   51.178  41.155  2.7746 36.468  2.9430 4.686249       4.044650 
1 1 1 -2  21 17 o 59.927  1.8556 879.272   52.945  938.390   77.416  827.326   72.569  61.812  2.6265 58.042  2.6220 3.770126       3.711253 
1 1 1 -2  21 18 o 12.028  4.3055 35.419    31.305  35.419    31.305  0.0000    0.0000  12.028  4.3055 ?       ?      ?              ?        
1 1 1 -2  21 19 o 8.1119  2.5712 -5.5164   20.428  -1.3407   26.601  -11.5183  31.892  8.0744  3.5560 8.1495  3.7146 -0.7508659E-01 5.142336 
1 1 1 -2  21 20 o 26.601  2.2474 189.331   28.361  167.374   38.135  216.506   42.424  24.853  3.2178 28.350  3.1382 -3.496675      4.494739 
1 1 1 -2  22 1  o 186.347 3.2343 8377.79   287.371 8255.33   403.111 8504.34   409.779 184.964 4.5704 187.729 4.5776 -2.765305      6.468603 
1 1 1 -2  22 2  o 59.866  2.2907 865.730   61.118  1315.26   91.252  500.003   82.308  74.129  2.5815 45.604  3.7849 28.52477       4.581463 
1 1 1 -2  22 3  o 98.165  2.3246 2312.50   108.815 2308.60   153.321 2316.45   154.460 98.084  3.2781 98.247  3.2970 -0.1630173     4.649289 
1 1 1 -2  22 4  o 140.475 3.8742 4749.62   259.513 0.0000    0.0000  4749.62   259.513 ?       ?      140.475 3.8742 ?              ?        
1 1 1 -2  22 5  o 94.476  3.2747 2143.60   147.528 0.0000    0.0000  2143.60   147.528 ?       ?      94.476  3.2747 ?              ?        
1 1 1 -2  22 6  o 40.152  2.9260 386.818   56.021  0.0000    0.0000  386.818   56.021  ?       ?      40.152  2.9260 ?              ?        
1 1 1 -2  22 7  o 20.283  2.1452 98.458    20.749  0.0000    0.0000  98.458    20.749  ?       ?      20.283  2.1452 ?              ?        
1 1 1 -2  22 8  o 74.636  1.7862 1326.89   54.879  1354.03   110.718 1318.04   63.187  75.030  3.0946 74.243  1.7848 0.7869797      3.572418 
1 1 1 -2  22 9  o 91.030  2.4923 1990.12   104.853 2723.96   156.163 1387.72   141.489 106.367 3.0789 75.692  3.9200 30.67456       4.984589 
1 1 1 -2  22 10 o 139.606 1.9605 4687.93   130.486 4558.69   183.588 4819.88   185.498 137.651 2.7969 141.561 2.7480 -3.910446      3.920994 
1 1 1 -2  22 11 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -2  22 12 o 76.059  1.6713 1389.91   60.590  1444.53   86.977  1338.41   84.454  77.513  2.3531 74.606  2.3739 2.906921       3.342574 
1 1 1 -2  22 13 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -2  22 14 o 46.160  2.5896 515.983   57.001  515.983   57.001  0.0000    0.0000  46.160  2.5896 ?       ?      ?              ?        
1 1 1 -2  22 15 o 47.130  1.9393 540.399   43.514  584.172   63.259  501.084   59.951  48.949  2.7102 45.310  2.7747 3.638641       3.878660 
1 1 1 -2  22 16 o 46.399  2.5981 527.714   57.484  0.0000    0.0000  527.714   57.484  ?       ?      46.399  2.5981 ?              ?        
1 1 1 -2  22 17 o 64.017  2.5530 1013.97   77.933  1013.97   77.933  0.0000    0.0000  64.017  2.5530 ?       ?      ?              ?        
1 1 1 -2  22 18 o 36.810  2.7316 342.883   47.947  342.883   47.947  0.0000    0.0000  36.810  2.7316 ?       ?      ?              ?        
1 1 1 -2  22 19 o 19.550  5.1454 123.822   48.622  0.0000    0.0000  123.822   48.622  ?       ?      19.550  5.1454 ?              ?        
1 1 1 -2  22 20 f 10.177  3.1215 21.933    26.495  14.634    50.978  24.634    31.012  10.389  4.7203 9.9650  4.0858 0.4242916      6.243034 
1 1 1 -2  23 1  o 25.866  2.0048 162.073   24.286  126.349   34.144  198.652   34.550  22.936  3.1219 28.796  2.5162 -5.860209      4.009696 
1 1 1 -2  23 2  o 54.815  2.0876 721.247   53.806  889.400   78.250  570.435   74.105  60.907  2.6942 48.724  3.1895 12.18337       4.175151 
1 1 1 -2  23 3  o 70.982  2.1387 1209.33   72.243  1107.20   100.786 1317.25   103.606 67.886  3.1134 74.078  2.9330 -6.191727      4.277378 
1 1 1 -2  23 4  o 58.472  2.0740 821.266   57.799  848.419   81.624  793.958   81.858  59.449  2.8793 57.495  2.9857 1.954430       4.147907 
1 1 1 -2  23 5  o 31.658  2.1388 239.843   32.192  267.343   47.122  215.777   44.082  33.357  2.9625 29.958  3.0857 3.398899       4.277616 
1 1 1 -2  23 6  o 67.488  2.1605 1094.93   69.403  1007.95   96.849  1186.76   99.508  64.718  3.1382 70.258  2.9702 -5.539948      4.320918 
1 1 1 -2  23 7  f 107.633 3.4394 2795.84   176.529 2795.84   176.529 0.0000    0.0000  107.633 3.4394 ?       ?      ?              ?        
1 1 1 -2  23 8  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -2  23 9  o 88.108  2.0340 1904.50   81.411  1993.61   102.200 1749.76   134.669 91.129  2.3519 85.087  3.3191 6.042450       4.067901 
1 1 1 -2  23 10 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -2  23 11 f 86.895  2.4216 1817.16   100.339 1817.16   100.339 0.0000    0.0000  86.895  2.4216 ?       ?      ?              ?        
1 1 1 -2  23 12 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -2  23 13 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -2  23 14 o 46.823  2.8161 622.710   53.552  756.163   66.145  368.796   91.238  55.784  2.4866 37.861  5.0537 17.92386       5.632288 
1 1 1 -2  23 15 o 53.026  2.6816 690.189   67.806  690.189   67.806  0.0000    0.0000  53.026  2.6816 ?       ?      ?              ?        
1 1 1 -2  23 16 o 22.106  2.7536 126.205   27.811  172.765   41.862  89.418    37.209  26.107  3.3626 18.106  4.3615 8.001474       5.507274 
1 1 1 -2  23 17 o 21.136  2.9024 123.570   28.399  84.866    39.667  164.268   40.677  17.123  4.7105 25.148  3.3920 -8.025131      5.804714 
1 1 1 -2  23 18 o 11.710  3.0302 35.490    23.437  53.750    32.039  14.474    34.373  13.487  4.3654 9.9330  4.2037 3.554040       6.060386 
1 1 1 -2  23 19 o 9.4294  4.1934 8.5216    37.878  0.0000    0.0000  8.5216    37.878  ?       ?      9.4294  4.1934 ?              ?        
1 1 1 -2  24 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -2  24 2  o 85.074  2.2162 1733.94   89.905  1733.94   89.905  0.0000    0.0000  85.074  2.2162 ?       ?      ?              ?        
1 1 1 -2  24 3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -2  24 4  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -2  24 5  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -2  24 6  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -2  24 7  o 72.447  2.2719 1259.44   78.484  1259.44   78.484  0.0000    0.0000  72.447  2.2719 ?       ?      ?              ?        
1 1 1 -2  24 8  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -2  24 9  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -2  24 10 o 50.743  1.9649 626.400   46.240  641.581   59.324  602.898   73.810  51.615  2.4103 49.871  3.1037 1.743649       3.929724 
1 1 1 -2  24 11 o 36.638  1.8137 323.386   31.560  335.354   47.112  313.644   42.507  37.234  2.6534 36.043  2.4732 1.191460       3.627327 
1 1 1 -2  24 12 o 32.527  1.9465 258.610   29.927  243.812   44.591  270.739   40.369  31.628  2.9566 33.426  2.5327 -1.797865      3.893096 
1 1 1 -2  24 13 o 105.791 2.6320 2727.97   132.775 2727.97   132.775 0.0000    0.0000  105.791 2.6320 ?       ?      ?              ?        
1 1 1 -2  24 14 o 54.392  2.6104 725.497   67.705  725.497   67.705  0.0000    0.0000  54.392  2.6104 ?       ?      ?              ?        
1 1 1 -2  24 15 o 44.842  2.6891 498.762   57.500  498.762   57.500  0.0000    0.0000  44.842  2.6891 ?       ?      ?              ?        
1 1 1 -2  24 16 o 34.515  2.0240 301.553   33.253  304.353   48.570  299.083   45.621  34.608  2.9432 34.422  2.7794 0.1857529      4.048090 
1 1 1 -2  24 17 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -2  24 18 o 30.883  2.1060 258.148   30.797  282.915   42.950  231.938   44.183  32.670  2.7570 29.096  3.1845 3.574011       4.212084 
1 1 1 -2  25 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -2  25 2  o 61.954  2.0750 919.923   61.300  919.923   61.300  0.0000    0.0000  61.954  2.0750 ?       ?      ?              ?        
1 1 1 -2  25 3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -2  25 4  o 57.155  2.1396 783.400   58.315  783.400   58.315  0.0000    0.0000  57.155  2.1396 ?       ?      ?              ?        
1 1 1 -2  25 5  o 29.382  2.5604 207.627   35.874  207.627   35.874  0.0000    0.0000  29.382  2.5604 ?       ?      ?              ?        
1 1 1 -2  25 6  o 46.635  2.2679 522.307   50.433  522.307   50.433  0.0000    0.0000  46.635  2.2679 ?       ?      ?              ?        
1 1 1 -2  25 7  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -2  25 8  o 31.940  2.5880 246.006   39.416  246.006   39.416  0.0000    0.0000  31.940  2.5880 ?       ?      ?              ?        
1 1 1 -2  25 9  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -2  25 10 o 20.546  2.8901 124.608   26.929  169.944   34.107  49.565    43.881  26.476  2.7015 14.615  5.1100 11.86056       5.780152 
1 1 1 -2  25 11 o 10.079  2.7690 17.089    18.635  15.390    30.688  18.081    23.454  10.365  4.1305 9.7923  3.6890 0.5730953      5.537994 
1 1 1 -2  25 12 o 40.671  1.8240 399.160   35.178  448.460   53.226  360.925   46.874  42.868  2.6038 38.474  2.5550 4.394150       3.647971 
1 1 1 -2  25 13 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -2  25 14 o 10.058  2.8388 16.851    20.505  10.161    32.245  21.393    26.570  9.8543  4.1147 10.263  3.9119 -0.4083357     5.677521 
1 1 1 -2  25 15 o 23.155  2.5480 140.968   26.160  205.508   39.166  88.980    35.151  28.462  2.8858 17.848  4.2002 10.61448       5.096018 
1 1 1 -2  25 16 o 41.635  1.8312 442.516   36.201  492.692   51.705  394.267   50.702  44.085  2.4596 39.185  2.7135 4.900822       3.662303 
1 1 1 -2  25 17 o 14.968  3.0823 70.772    23.319  71.787    31.728  69.579    34.387  15.202  4.2248 14.734  4.4892 0.4686613      6.164574 
1 1 1 -2  26 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -2  26 2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -2  26 3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -2  26 4  o 19.776  2.6841 94.308    25.311  94.308    25.311  0.0000    0.0000  19.776  2.6841 ?       ?      ?              ?        
1 1 1 -2  26 5  f 31.093  2.3405 232.622   34.701  232.622   34.701  0.0000    0.0000  31.093  2.3405 ?       ?      ?              ?        
1 1 1 -2  26 6  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -2  26 7  o 76.943  2.3248 1426.90   85.297  1426.90   85.297  0.0000    0.0000  76.943  2.3248 ?       ?      ?              ?        
1 1 1 -2  26 8  o 32.008  2.6387 248.165   40.274  248.165   40.274  0.0000    0.0000  32.008  2.6387 ?       ?      ?              ?        
1 1 1 -2  26 9  o 10.790  2.3321 30.380    12.627  14.434    26.510  35.059    14.361  9.7853  3.8580 11.795  2.6214 -2.009225      4.664295 
1 1 1 -2  26 10 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -2  26 11 o 18.412  2.4903 83.468    20.606  105.771   33.857  70.346    25.970  20.288  3.6332 16.536  3.4069 3.751392       4.980630 
1 1 1 -2  26 12 o 18.322  2.7951 84.042    23.475  120.034   37.950  61.735    29.876  21.418  3.8576 15.226  4.0459 6.192463       5.590231 
1 1 1 -2  26 13 o 26.812  3.3196 183.048   42.441  183.048   42.441  0.0000    0.0000  26.812  3.3196 ?       ?      ?              ?        
1 1 1 -2  26 14 o 23.375  2.6782 135.337   28.080  191.686   49.016  107.811   34.258  26.812  3.8338 19.939  3.7406 6.872881       5.356308 
1 1 1 -2  26 15 o 19.283  2.8866 108.255   25.912  121.203   34.336  91.125    39.493  21.279  3.3839 17.287  4.6774 3.992292       5.773160 
1 1 1 -2  26 16 o 11.415  2.9007 37.915    20.002  39.949    30.281  36.341    26.642  11.626  4.2247 11.204  3.9760 0.4218655      5.801456 
1 1 1 -2  27 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -2  27 2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -2  27 3  o 58.232  2.0976 815.688   58.245  815.688   58.245  0.0000    0.0000  58.232  2.0976 ?       ?      ?              ?        
1 1 1 -2  27 4  o 23.587  2.4837 134.381   27.935  134.381   27.935  0.0000    0.0000  23.587  2.4837 ?       ?      ?              ?        
1 1 1 -2  27 5  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -2  27 6  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -2  27 7  o 6.7400  3.0292 -9.0052   20.329  -9.0052   20.329  0.0000    0.0000  6.7400  3.0292 ?       ?      ?              ?        
1 1 1 -2  27 8  o 28.075  2.9086 192.999   38.939  192.999   38.939  0.0000    0.0000  28.075  2.9086 ?       ?      ?              ?        
1 1 1 -2  27 9  o 12.906  4.2373 41.454    30.139  41.454    30.139  0.0000    0.0000  12.906  4.2373 ?       ?      ?              ?        
1 1 1 -2  27 10 o 52.067  2.0940 659.005   51.991  0.0000    0.0000  659.005   51.991  ?       ?      52.067  2.0940 ?              ?        
1 1 1 -2  27 11 o 32.496  2.7814 262.422   43.100  262.422   43.100  0.0000    0.0000  32.496  2.7814 ?       ?      ?              ?        
1 1 1 -2  27 12 o 16.097  2.7430 68.885    20.340  78.028    33.142  63.361    25.762  16.823  4.1557 15.371  3.5812 1.452038       5.485922 
1 1 1 -2  27 13 o 28.927  1.9872 214.362   27.002  205.771   41.315  220.768   35.676  28.239  3.0681 29.615  2.5263 -1.375534      3.974349 
1 1 1 -2  27 14 o 23.847  2.9733 149.187   33.810  0.0000    0.0000  149.187   33.810  ?       ?      23.847  2.9733 ?              ?        
1 1 1 -2  27 15 f 24.515  3.0205 162.711   35.310  162.711   35.310  0.0000    0.0000  24.515  3.0205 ?       ?      ?              ?        
1 1 1 -2  28 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -2  28 2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -2  28 3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -2  28 4  o 31.073  2.2543 233.714   33.403  233.714   33.403  0.0000    0.0000  31.073  2.2543 ?       ?      ?              ?        
1 1 1 -2  28 5  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -2  28 6  o 51.281  2.2411 638.124   54.802  638.124   54.802  0.0000    0.0000  51.281  2.2411 ?       ?      ?              ?        
1 1 1 -2  28 7  o 20.171  3.1343 100.789   30.147  100.789   30.147  0.0000    0.0000  20.171  3.1343 ?       ?      ?              ?        
1 1 1 -2  28 8  f 22.683  3.2503 128.574   35.157  128.574   35.157  0.0000    0.0000  22.683  3.2503 ?       ?      ?              ?        
1 1 1 -2  28 9  o 36.479  2.6121 328.834   45.439  328.834   45.439  0.0000    0.0000  36.479  2.6121 ?       ?      ?              ?        
1 1 1 -2  28 10 o 23.305  1.8681 131.066   19.798  149.443   34.353  121.927   24.226  24.364  2.9569 22.246  2.2838 2.117977       3.736138 
1 1 1 -2  28 11 o 7.8087  2.2236 9.2514    12.609  -7.8944   24.720  15.280    14.659  7.3998  3.3317 8.2176  2.9457 -0.8177838     4.447171 
1 1 1 -2  28 12 o 19.708  2.2836 100.949   20.823  120.162   32.269  87.240    27.258  21.427  3.1582 17.990  3.2991 3.437321       4.567141 
1 1 1 -2  28 13 f 9.3979  2.5270 20.951    15.846  11.583    26.112  26.412    19.937  8.8310  3.6964 9.9648  3.4466 -1.133789      5.053996 
1 1 1 -2  28 14 o 9.7929  3.6376 25.902    22.648  0.0000    0.0000  25.902    22.648  ?       ?      9.7929  3.6376 ?              ?        
1 1 1 -2  29 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -2  29 2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -2  29 3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -2  29 4  o 32.456  2.1321 256.079   32.998  256.079   32.998  0.0000    0.0000  32.456  2.1321 ?       ?      ?              ?        
1 1 1 -2  29 5  o 45.540  3.0067 515.224   65.292  515.224   65.292  0.0000    0.0000  45.540  3.0067 ?       ?      ?              ?        
1 1 1 -2  29 6  o 29.948  2.3254 219.743   33.207  219.743   33.207  0.0000    0.0000  29.948  2.3254 ?       ?      ?              ?        
1 1 1 -2  29 7  o 36.269  2.2840 323.048   39.501  323.048   39.501  0.0000    0.0000  36.269  2.2840 ?       ?      ?              ?        
1 1 1 -2  29 8  o 23.529  2.7797 138.734   31.189  138.734   31.189  0.0000    0.0000  23.529  2.7797 ?       ?      ?              ?        
1 1 1 -2  29 9  o 29.058  2.6569 212.333   36.815  212.333   36.815  0.0000    0.0000  29.058  2.6569 ?       ?      ?              ?        
1 1 1 -2  29 10 o 16.584  3.7404 76.328    28.875  76.328    28.875  0.0000    0.0000  16.584  3.7404 ?       ?      ?              ?        
1 1 1 -2  29 11 o 19.676  2.0760 104.260   17.979  94.053    29.403  110.354   22.721  18.444  3.4706 20.907  2.2790 -2.463663      4.151956 
1 1 1 -2  29 12 f 20.743  2.4036 119.774   23.132  105.658   32.071  135.079   33.396  19.172  3.6412 22.314  3.1386 -3.141743      4.807163 
1 1 1 -2  29 13 o 5.3568  1.8318 -20.7302  12.875  -26.5713  23.802  -18.3142  15.308  5.9099  2.8469 4.8037  2.3060 1.106191       3.663678 
1 1 1 -2  30 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -2  30 2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -2  30 3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -2  30 4  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -2  30 5  o 27.109  2.2915 181.502   29.622  181.502   29.622  0.0000    0.0000  27.109  2.2915 ?       ?      ?              ?        
1 1 1 -2  30 6  f 24.001  2.4549 143.575   28.096  143.575   28.096  0.0000    0.0000  24.001  2.4549 ?       ?      ?              ?        
1 1 1 -2  30 7  o 26.756  2.5807 180.313   32.927  180.313   32.927  0.0000    0.0000  26.756  2.5807 ?       ?      ?              ?        
1 1 1 -2  30 8  o 10.940  3.6798 31.827    22.697  31.827    22.697  0.0000    0.0000  10.940  3.6798 ?       ?      ?              ?        
1 1 1 -2  30 9  o 17.035  3.6963 82.020    29.162  82.020    29.162  0.0000    0.0000  17.035  3.6963 ?       ?      ?              ?        
1 1 1 -2  30 10 o 20.297  3.2094 111.864   31.062  111.864   31.062  0.0000    0.0000  20.297  3.2094 ?       ?      ?              ?        
1 1 1 -2  30 11 o 16.643  3.4707 80.609    26.652  80.609    26.652  0.0000    0.0000  16.643  3.4707 ?       ?      ?              ?        
1 1 1 -2  31 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -2  31 2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -2  31 3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -2  31 4  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -2  31 5  o 23.553  2.3394 139.643   26.275  139.643   26.275  0.0000    0.0000  23.553  2.3394 ?       ?      ?              ?        
1 1 1 -2  31 6  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -2  31 7  o 39.663  2.2741 399.325   43.010  399.325   43.010  0.0000    0.0000  39.663  2.2741 ?       ?      ?              ?        
1 1 1 -2  31 8  o 23.657  2.7218 147.506   30.704  147.506   30.704  0.0000    0.0000  23.657  2.7218 ?       ?      ?              ?        
1 1 1 -2  31 9  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -2  32 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -2  32 2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -2  32 3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -2  32 4  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -2  32 5  o 39.124  2.1043 389.259   39.258  389.259   39.258  0.0000    0.0000  39.124  2.1043 ?       ?      ?              ?        
1 1 1 -2  32 6  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  0  1  o 316.027 4.7973 23844.96  722.035 24409.09  1033.54 23307.18  1009.12 319.682 6.7869 312.373 6.7819 -0.000000      0.000000 
1 1 1 -1  0  2  o 127.548 2.5101 3888.22   152.394 3850.28   215.044 3926.49   215.995 126.921 3.5595 128.176 3.5400 -0.000000      0.000000 
1 1 1 -1  0  3  o 608.183 8.7798 88193.10  2540.28 93519.51  3711.14 83497.23  3484.55 625.430 12.455 590.936 12.378 -0.000000      0.000000 
1 1 1 -1  0  4  o 359.296 5.3725 30839.05  919.501 30515.16  1293.13 31170.31  1307.74 357.386 7.5957 361.207 7.6001 -0.000000      0.000000 
1 1 1 -1  0  5  o 224.974 3.6418 12091.63  390.227 12038.63  550.933 12144.99  552.801 224.479 5.1530 225.470 5.1477 -0.000000      0.000000 
1 1 1 -1  0  6  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  0  7  o 37.027  2.0606 333.361   35.824  346.282   50.325  320.087   51.007  37.789  2.8293 36.266  2.9965 -0.000000      0.000000 
1 1 1 -1  0  8  o 222.796 3.6305 11867.91  385.228 11760.30  542.707 11977.19  546.908 221.776 5.1380 223.816 5.1305 -0.000000      0.000000 
1 1 1 -1  0  9  o 160.972 2.9153 6192.96   223.427 6090.38   313.995 6298.16   317.991 159.619 4.1316 162.326 4.1141 -0.000000      0.000000 
1 1 1 -1  0  10 o 419.987 6.2114 42205.40  1242.74 42160.12  1756.24 42250.81  1758.75 419.761 8.7827 420.212 8.7858 -0.000000      0.000000 
1 1 1 -1  0  11 o 351.190 5.2908 29461.17  884.661 28432.64  1228.26 30569.95  1275.27 344.819 7.4778 357.561 7.4869 -0.000000      0.000000 
1 1 1 -1  0  12 o 323.194 4.9266 24926.61  757.664 26321.13  1100.98 23672.06  1044.26 331.775 6.9660 314.614 6.9684 -0.000000      0.000000 
1 1 1 -1  0  13 o 13.535  3.4912 50.875    25.090  16.501    32.371  102.593   39.706  8.0638  4.8003 19.005  5.0705 -0.000000      0.000000 
1 1 1 -1  0  14 o 56.481  3.1536 768.270   84.330  0.0000    0.0000  768.270   84.330  56.481  3.1536 56.481  3.1536 -0.000000      0.000000 
1 1 1 -1  0  15 o 44.984  2.5861 487.613   55.055  0.0000    0.0000  487.613   55.055  44.984  2.5861 44.984  2.5861 -0.000000      0.000000 
1 1 1 -1  0  16 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  0  17 o 57.437  2.4656 791.891   67.245  0.0000    0.0000  791.891   67.245  57.437  2.4656 57.437  2.4656 -0.000000      0.000000 
1 1 1 -1  0  18 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  0  19 f 23.782  4.0050 146.564   41.549  0.0000    0.0000  146.564   41.549  23.782  4.0050 23.782  4.0050 -0.000000      0.000000 
1 1 1 -1  0  20 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  0  21 o 87.914  3.9542 1874.94   165.003 0.0000    0.0000  1874.94   165.003 87.914  3.9542 87.914  3.9542 -0.000000      0.000000 
1 1 1 -1  0  22 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  0  23 o 6.3568  4.2705 -13.0054  36.658  0.0000    0.0000  -13.0054  36.658  6.3568  4.2705 6.3568  4.2705 -0.000000      0.000000 
1 1 1 -1  0  24 o 19.018  5.7334 112.545   45.337  0.0000    0.0000  112.545   45.337  19.018  5.7334 19.018  5.7334 -0.000000      0.000000 
1 1 1 -1  0  25 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  0  26 o 39.572  2.8891 401.991   53.849  0.0000    0.0000  401.991   53.849  39.572  2.8891 39.572  2.8891 -0.000000      0.000000 
1 1 1 -1  1  1  o 232.022 2.6239 12837.45  290.291 12971.89  412.821 12705.96  408.283 233.223 3.7120 230.820 3.7094 2.402924       5.247736 
1 1 1 -1  1  2  o 229.849 2.5991 12599.17  284.867 12661.08  403.667 12537.76  402.063 230.412 3.6740 229.287 3.6773 1.124924       5.198165 
1 1 1 -1  1  3  o 274.945 3.0059 18030.02  394.099 18111.72  558.542 17949.02  556.144 275.565 4.2506 274.324 4.2515 1.240509       6.011892 
1 1 1 -1  1  4  o 184.618 3.1461 8128.38   276.965 8128.38   276.965 0.0000    0.0000  184.618 3.1461 ?       ?      ?              ?        
1 1 1 -1  1  5  o 395.012 4.1331 37244.55  778.500 37506.77  1104.80 36985.95  1097.17 396.393 5.8449 393.631 5.8452 2.761780       8.266170 
1 1 1 -1  1  6  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  1  7  o 71.521  1.4840 1220.09   50.604  1249.34   71.790  1191.20   71.341  72.373  2.0802 70.668  2.1170 1.704445       2.968021 
1 1 1 -1  1  8  o 273.582 3.0108 17875.69  392.782 17853.71  555.100 17897.72  555.856 273.414 4.2576 273.751 4.2582 -0.3368225     6.021605 
1 1 1 -1  1  9  o 249.490 2.7970 14856.78  332.754 14844.95  470.303 14868.64  470.868 249.391 3.9547 249.590 3.9563 -0.1988525     5.593944 
1 1 1 -1  1  10 o 130.792 1.8435 4078.86   114.952 3966.43   161.041 4195.67   164.136 128.955 2.6189 132.629 2.5953 -3.674545      3.687003 
1 1 1 -1  1  11 o 230.012 2.6323 12623.61  288.711 12670.28  408.926 12577.23  407.673 230.436 3.7215 229.588 3.7238 0.8477936      5.264563 
1 1 1 -1  1  12 o 104.127 1.6825 2586.07   83.540  2573.47   118.124 2598.69   118.163 103.873 2.3848 104.381 2.3740 -0.5079269     3.364991 
1 1 1 -1  1  13 o 96.217  1.6540 2208.26   75.883  2236.08   107.662 2180.80   106.971 96.819  2.3319 95.615  2.3462 1.204483       3.307948 
1 1 1 -1  1  14 o 131.263 3.7401 4117.27   234.104 4117.27   234.104 0.0000    0.0000  131.263 3.7401 ?       ?      ?              ?        
1 1 1 -1  1  15 o 291.063 3.2042 20293.41  444.668 19919.50  623.127 20681.38  634.744 288.331 4.5321 293.794 4.5308 -5.462738      6.408459 
1 1 1 -1  1  16 o 170.803 2.1887 6975.57   178.252 7072.86   253.294 6880.12   250.895 171.984 3.0885 169.623 3.1019 2.361633       4.377312 
1 1 1 -1  1  17 o 37.777  2.0322 341.365   36.594  355.364   52.170  327.807   51.343  38.541  2.8386 37.014  2.9090 1.527653       4.064490 
1 1 1 -1  1  18 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  1  19 o 27.956  2.4224 188.911   32.091  164.633   45.329  213.305   45.437  26.130  3.6379 29.781  3.1995 -3.650440      4.844748 
1 1 1 -1  1  20 o 23.209  2.8111 135.383   29.761  165.507   41.568  103.702   42.628  26.182  3.3294 20.237  4.5304 5.945633       5.622258 
1 1 1 -1  1  21 o 183.028 4.8235 8262.12   420.981 0.0000    0.0000  8262.12   420.981 ?       ?      183.028 4.8235 ?              ?        
1 1 1 -1  1  22 o 85.027  2.5718 1748.06   104.275 0.0000    0.0000  1748.06   104.275 ?       ?      85.027  2.5718 ?              ?        
1 1 1 -1  1  23 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  1  24 o 61.634  2.7731 943.445   81.501  0.0000    0.0000  943.445   81.501  ?       ?      61.634  2.7731 ?              ?        
1 1 1 -1  1  25 o 30.230  3.9434 297.667   44.605  241.481   92.862  314.519   50.856  25.583  7.2698 34.878  3.0578 -9.294989      7.886735 
1 1 1 -1  1  26 o 19.082  3.1763 115.772   28.379  115.875   38.828  115.655   41.582  19.278  4.3297 18.886  4.6486 0.3917789      6.352574 
1 1 1 -1  2  1  o 342.416 3.6323 27932.30  592.697 29118.06  856.433 26842.41  821.084 349.381 5.1406 335.451 5.1331 13.92999       7.264573 
1 1 1 -1  2  2  o 401.720 4.1904 38446.30  802.127 40169.97  1160.79 36871.04  1109.69 410.325 5.9326 393.116 5.9197 17.20911       8.380851 
1 1 1 -1  2  3  o 566.726 5.7941 76428.21  1563.13 81612.23  2291.78 71918.74  2137.48 584.632 8.2207 548.820 8.1675 35.81177       11.58829 
1 1 1 -1  2  4  o 385.242 4.0365 35414.11  741.508 35636.14  1051.92 35194.82  1045.42 386.442 5.7084 384.042 5.7086 2.400360       8.073048 
1 1 1 -1  2  5  o 158.046 2.0204 5957.00   152.259 6035.73   216.199 5879.52   214.465 159.082 2.8500 157.010 2.8645 2.072266       4.040804 
1 1 1 -1  2  6  o 86.162  3.0872 1771.13   126.842 1771.13   126.842 0.0000    0.0000  86.162  3.0872 ?       ?      ?              ?        
1 1 1 -1  2  7  o 132.167 1.8354 4165.97   115.650 4046.46   161.916 4290.45   165.241 130.232 2.6073 134.102 2.5841 -3.869675      3.670884 
1 1 1 -1  2  8  f 216.709 2.5111 11209.94  259.488 11213.06  366.949 11206.82  366.993 216.739 3.5505 216.678 3.5519 0.6045532E-01  5.022140 
1 1 1 -1  2  9  o 385.495 4.0527 35507.35  744.957 35784.85  1057.58 35234.06  1049.52 386.990 5.7310 384.000 5.7316 2.989868       8.105326 
1 1 1 -1  2  10 o 499.844 5.1531 59743.37  1228.18 59073.41  1726.08 60430.44  1747.96 497.007 7.2831 502.681 7.2922 -5.674286      10.30628 
1 1 1 -1  2  11 o 376.086 4.8770 34055.02  827.919 33051.47  1411.05 34581.88  1022.41 371.664 7.9618 380.507 5.6348 -8.842957      9.754015 
1 1 1 -1  2  12 o 103.062 2.3765 2533.44   116.791 2533.44   116.791 0.0000    0.0000  103.062 2.3765 ?       ?      ?              ?        
1 1 1 -1  2  13 o 348.879 4.5616 29192.22  716.124 28954.81  1235.03 29312.48  878.975 347.581 7.4514 350.176 5.2639 -2.595154      9.123170 
1 1 1 -1  2  14 f 113.843 3.5170 3096.41   190.926 3096.41   190.926 0.0000    0.0000  113.843 3.5170 ?       ?      ?              ?        
1 1 1 -1  2  15 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  2  16 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  2  17 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  2  18 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  2  19 o 73.065  1.7377 1279.46   60.537  1304.70   85.860  1254.51   85.365  73.784  2.4403 72.346  2.4745 1.438499       3.475396 
1 1 1 -1  2  20 o 145.916 2.0605 5126.13   143.370 5154.06   202.990 5098.34   202.524 146.315 2.9094 145.517 2.9186 0.7974701      4.121049 
1 1 1 -1  2  21 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  2  22 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  2  23 o 47.397  2.0769 551.026   46.927  536.684   65.474  566.174   67.291  46.764  2.9362 48.030  2.9381 -1.266720      4.153710 
1 1 1 -1  2  24 o 27.549  2.7258 196.020   35.718  199.727   49.172  191.878   51.968  27.910  3.6947 27.188  4.0085 0.7221394      5.451503 
1 1 1 -1  2  25 f 20.877  3.4539 169.936   39.079  14.657    85.882  210.481   43.885  13.384  6.0988 28.369  3.2441 -14.98466      6.907894 
1 1 1 -1  2  26 o 24.599  2.7759 180.874   30.979  207.267   42.477  150.883   45.279  27.350  3.2569 21.848  4.4961 5.502110       5.551819 
1 1 1 -1  3  1  o 437.216 4.5341 45578.48  944.932 47042.27  1358.95 44208.22  1314.82 444.007 6.4185 430.426 6.4060 13.58160       9.068254 
1 1 1 -1  3  2  o 254.145 2.8173 15403.92  341.410 15263.89  480.546 15546.64  485.139 252.979 3.9835 255.311 3.9849 -2.332275      5.634522 
1 1 1 -1  3  3  o 363.261 3.8257 31483.87  662.681 31416.54  936.065 31551.52  938.284 362.871 5.4097 363.650 5.4109 -0.7786865     7.651302 
1 1 1 -1  3  4  o 192.787 2.2926 8861.64   210.721 9079.59   300.798 8651.61   295.287 195.114 3.2330 190.460 3.2513 4.654297       4.585121 
1 1 1 -1  3  5  o 452.695 4.6871 48957.75  1011.76 48574.86  1424.56 49347.46  1437.21 450.910 6.6254 454.480 6.6317 -3.570892      9.374156 
1 1 1 -1  3  6  o 257.991 4.0565 15907.12  499.017 15749.43  701.813 16068.36  709.686 256.698 5.7335 259.284 5.7400 -2.585327      8.112936 
1 1 1 -1  3  7  o 274.679 3.0193 18020.34  395.449 18242.44  562.218 17802.87  556.328 276.354 4.2664 273.003 4.2735 3.350677       6.038580 
1 1 1 -1  3  8  o 218.612 2.5251 11406.66  263.223 11354.30  371.210 11459.62  373.306 218.108 3.5692 219.117 3.5728 -1.008972      5.050134 
1 1 1 -1  3  9  o 208.250 2.4389 10347.32  242.185 10249.68  340.921 10446.78  344.104 207.258 3.4495 209.242 3.4487 -1.983383      4.877806 
1 1 1 -1  3  10 o 313.531 3.3806 23467.69  505.423 23424.06  713.766 23511.57  715.791 313.239 4.7786 313.823 4.7832 -0.5841980     6.761211 
1 1 1 -1  3  11 o 145.423 2.7574 5046.06   191.186 5170.44   271.753 4924.17   269.023 147.199 3.8716 143.648 3.9274 3.550217       5.514874 
1 1 1 -1  3  12 o 134.793 1.8789 4333.55   120.760 4266.39   169.713 4402.43   171.870 133.735 2.6613 135.851 2.6531 -2.115601      3.757841 
1 1 1 -1  3  13 o 80.728  1.9446 1542.51   70.529  1592.13   123.256 1518.34   85.999  81.676  3.1647 79.781  2.2606 1.895409       3.889143 
1 1 1 -1  3  14 o 115.785 3.5462 3203.40   195.794 3203.40   195.794 0.0000    0.0000  115.785 3.5462 ?       ?      ?              ?        
1 1 1 -1  3  15 o 184.987 2.2900 8178.39   201.982 8023.64   283.150 8338.71   288.207 183.206 3.2411 186.769 3.2361 -3.563095      4.580082 
1 1 1 -1  3  16 o 107.843 3.6796 2784.92   189.221 2784.92   189.221 0.0000    0.0000  107.843 3.6796 ?       ?      ?              ?        
1 1 1 -1  3  17 o 86.908  3.3068 1809.56   137.040 0.0000    0.0000  1809.56   137.040 ?       ?      86.908  3.3068 ?              ?        
1 1 1 -1  3  18 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  3  19 o 125.090 2.7018 3754.99   161.161 3754.99   161.161 0.0000    0.0000  125.090 2.7018 ?       ?      ?              ?        
1 1 1 -1  3  20 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  3  21 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  3  22 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  3  23 o 72.238  2.5914 1273.50   89.264  1273.50   89.264  0.0000    0.0000  72.238  2.5914 ?       ?      ?              ?        
1 1 1 -1  3  24 o 44.355  2.7556 489.389   58.282  489.389   58.282  0.0000    0.0000  44.355  2.7556 ?       ?      ?              ?        
1 1 1 -1  3  25 o 31.828  3.8095 302.100   45.179  314.150   96.692  298.735   51.099  29.837  6.9288 33.818  3.1687 -3.980564      7.618999 
1 1 1 -1  3  26 o 26.426  2.5799 200.365   32.425  184.459   44.115  219.055   47.822  25.276  3.6601 27.575  3.6368 -2.298964      5.159717 
1 1 1 -1  4  1  o 52.574  1.3568 659.268   33.945  604.673   47.589  715.822   48.435  50.358  1.9818 54.791  1.8538 -4.433441      2.713689 
1 1 1 -1  4  2  o 458.690 4.7392 50201.38  1036.42 51241.42  1481.51 49204.51  1450.43 463.341 6.7054 454.039 6.6992 9.302155       9.478443 
1 1 1 -1  4  3  o 371.094 3.9009 32861.64  690.280 32832.78  975.563 32890.57  976.845 370.931 5.5154 371.257 5.5178 -0.3261719     7.801711 
1 1 1 -1  4  4  o 250.972 2.7971 15026.37  334.749 15067.09  473.805 14985.79  473.009 251.311 3.9537 250.632 3.9578 0.6791077      5.594274 
1 1 1 -1  4  5  o 106.356 1.6531 2697.00   83.796  2816.91   119.583 2581.31   117.456 108.679 2.3075 104.034 2.3677 4.644882       3.306123 
1 1 1 -1  4  6  o 54.129  1.4271 698.522   36.820  670.569   51.546  727.643   52.612  53.023  2.0387 55.234  1.9975 -2.210793      2.854188 
1 1 1 -1  4  7  o 127.568 1.8046 3882.54   109.772 3923.31   155.480 3842.03   155.004 128.236 2.5426 126.900 2.5615 1.335823       3.609212 
1 1 1 -1  4  8  o 357.568 3.7884 30548.43  645.936 30806.31  917.073 30294.54  909.951 359.066 5.3561 356.070 5.3592 2.995422       7.576859 
1 1 1 -1  4  9  o 91.505  1.5980 1996.53   69.715  1944.68   97.832  2050.02   99.370  90.298  2.2721 92.712  2.2477 -2.413811      3.196000 
1 1 1 -1  4  10 o 264.710 2.9350 16722.92  370.476 16733.53  523.629 16712.29  524.235 264.794 4.1470 264.625 4.1544 0.1686401      5.870013 
1 1 1 -1  4  11 o 362.194 5.4319 31384.31  938.132 31204.31  1321.89 31566.97  1331.60 361.149 7.6759 363.239 7.6878 -2.090729      10.86373 
1 1 1 -1  4  12 o 259.669 3.5396 16009.22  412.229 16393.95  721.448 15822.73  502.303 261.889 5.7770 257.448 4.0916 4.441101       7.079236 
1 1 1 -1  4  13 o 265.615 3.6106 16753.97  429.838 17208.48  753.714 16534.90  523.272 268.139 5.8947 263.091 4.1710 5.047913       7.221163 
1 1 1 -1  4  14 o 91.382  3.2921 1995.08   143.455 1995.08   143.455 0.0000    0.0000  91.382  3.2921 ?       ?      ?              ?        
1 1 1 -1  4  15 f 186.229 3.2474 8291.37   288.381 8291.37   288.381 0.0000    0.0000  186.229 3.2474 ?       ?      ?              ?        
1 1 1 -1  4  16 o 220.757 5.2570 11726.28  553.394 11726.28  553.394 0.0000    0.0000  220.757 5.2570 ?       ?      ?              ?        
1 1 1 -1  4  17 o 104.058 3.4831 2596.25   172.831 0.0000    0.0000  2596.25   172.831 ?       ?      104.058 3.4831 ?              ?        
1 1 1 -1  4  18 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  4  19 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  4  20 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  4  21 o 108.046 2.2176 2819.20   109.121 2853.04   184.247 2800.91   135.427 108.299 3.5677 107.793 2.6347 0.5066910      4.435150 
1 1 1 -1  4  22 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  4  23 o 78.377  2.6726 1503.04   99.886  0.0000    0.0000  1503.04   99.886  ?       ?      78.377  2.6726 ?              ?        
1 1 1 -1  4  24 o 24.716  2.6888 158.524   31.495  161.428   42.588  155.020   46.788  25.088  3.5600 24.344  4.0305 0.7432671      5.377583 
1 1 1 -1  4  25 o 35.977  3.0782 337.712   52.808  0.0000    0.0000  337.712   52.808  ?       ?      35.977  3.0782 ?              ?        
1 1 1 -1  4  26 o 38.077  2.0730 394.536   37.621  403.287   52.940  385.608   53.473  38.591  2.8769 37.563  2.9854 1.027470       4.145918 
1 1 1 -1  5  1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  5  2  o 608.229 6.2001 88357.30  1797.74 86171.64  2507.40 90669.38  2578.89 600.495 8.7565 615.963 8.7800 -15.46826      12.40023 
1 1 1 -1  5  3  o 193.924 2.2977 8969.14   212.468 8882.21   299.021 9057.78   301.949 192.975 3.2495 194.873 3.2494 -1.897858      4.595407 
1 1 1 -1  5  4  o 176.951 2.1654 7463.23   182.642 7202.53   254.433 7740.38   262.338 173.766 3.0706 180.137 3.0540 -6.371689      4.330816 
1 1 1 -1  5  5  o 102.285 1.6265 2495.41   79.330  2494.12   111.916 2496.71   112.465 102.258 2.2952 102.311 2.3052 -0.5294037E-01 3.252966 
1 1 1 -1  5  6  f 138.637 1.8792 4584.52   124.216 4487.36   174.072 4685.33   177.310 137.141 2.6618 140.134 2.6534 -2.992905      3.758468 
1 1 1 -1  5  7  f 129.458 1.8169 3998.30   112.161 3993.86   158.176 4002.79   159.068 129.386 2.5637 129.531 2.5753 -0.1441345     3.633844 
1 1 1 -1  5  8  o 403.696 4.2258 38952.32  813.475 39104.58  1152.39 38801.09  1148.48 404.483 5.9747 402.909 5.9777 1.573181       8.451626 
1 1 1 -1  5  9  o 284.205 3.8214 19434.76  490.163 18843.39  835.492 19745.12  605.272 280.802 6.2397 287.608 4.4133 -6.806915      7.642705 
1 1 1 -1  5  10 o 228.337 3.1958 12378.23  327.663 12643.07  571.801 12248.75  399.819 230.103 5.2112 226.571 3.7006 3.532150       6.391527 
1 1 1 -1  5  11 o 265.416 4.1684 16827.21  527.496 16539.21  738.799 17126.71  753.398 263.100 5.8888 267.731 5.9013 -4.630859      8.336798 
1 1 1 -1  5  12 o 399.173 5.1276 37683.19  914.425 39480.62  1620.87 36844.04  1107.50 405.790 8.3765 392.555 5.9164 13.23480       10.25528 
1 1 1 -1  5  13 o 100.744 3.4026 2423.40   163.462 2423.40   163.462 0.0000    0.0000  100.744 3.4026 ?       ?      ?              ?        
1 1 1 -1  5  14 o 78.173  3.1953 1460.07   119.110 1460.07   119.110 0.0000    0.0000  78.173  3.1953 ?       ?      ?              ?        
1 1 1 -1  5  15 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  5  16 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  5  17 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  5  18 o 139.593 1.9929 4671.31   132.638 4781.49   188.520 4563.31   186.650 141.228 2.7993 137.958 2.8373 3.269974       3.985773 
1 1 1 -1  5  19 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  5  20 o 27.449  2.4287 182.546   31.733  170.818   45.016  194.130   44.740  26.558  3.5546 28.341  3.3105 -1.783472      4.857465 
1 1 1 -1  5  21 o 27.690  3.8711 187.361   51.114  187.361   51.114  0.0000    0.0000  27.690  3.8711 ?       ?      ?              ?        
1 1 1 -1  5  22 o 36.019  2.2533 316.786   38.681  307.728   53.638  326.602   55.835  35.487  3.1697 36.550  3.2036 -1.062500      4.506638 
1 1 1 -1  5  23 o 35.809  2.3731 318.048   40.431  290.625   55.564  348.907   58.943  34.149  3.4122 37.470  3.2989 -3.320778      4.746138 
1 1 1 -1  5  24 o 41.376  1.9894 427.633   39.202  407.802   53.840  450.009   57.192  40.369  2.7969 42.382  2.8299 -2.013889      3.978809 
1 1 1 -1  5  25 o 27.591  3.4911 204.836   45.932  0.0000    0.0000  204.836   45.932  ?       ?      27.591  3.4911 ?              ?        
1 1 1 -1  5  26 o 31.419  2.5251 277.095   36.939  241.281   46.527  338.161   60.755  29.109  3.3519 33.728  3.7775 -4.619024      5.050252 
1 1 1 -1  6  1  o 144.162 2.6868 4956.47   184.703 4956.47   184.703 0.0000    0.0000  144.162 2.6868 ?       ?      ?              ?        
1 1 1 -1  6  2  o 726.892 9.0411 125984.40 2941.46 129375.30 5169.35 124360.90 3577.01 733.229 14.785 720.555 10.410 12.67395       18.08224 
1 1 1 -1  6  3  o 395.837 5.0856 37626.66  907.310 36944.38  1555.79 37978.31  1116.91 392.926 8.3034 398.747 5.8741 -5.820953      10.17111 
1 1 1 -1  6  4  o 128.928 1.7975 3964.15   110.495 3888.15   155.068 4042.54   157.488 127.673 2.5471 130.184 2.5369 -2.510475      3.594949 
1 1 1 -1  6  5  o 265.814 2.9356 16870.55  372.070 16643.43  522.309 17104.54  530.151 263.998 4.1490 267.629 4.1542 -3.631500      5.871243 
1 1 1 -1  6  6  o 245.083 2.7533 14342.16  321.762 14243.91  453.019 14442.18  457.088 244.236 3.8898 245.929 3.8977 -1.693237      5.506578 
1 1 1 -1  6  7  o 234.443 2.6601 13118.55  297.380 13047.72  418.902 13190.51  422.235 233.805 3.7573 235.081 3.7667 -1.275223      5.320250 
1 1 1 -1  6  8  o 253.658 2.8325 15356.38  342.607 15291.27  482.978 15422.33  486.075 253.117 4.0015 254.199 4.0100 -1.081848      5.665020 
1 1 1 -1  6  9  o 325.349 3.4886 25270.27  541.199 25010.54  760.543 25536.69  770.291 323.656 4.9279 327.042 4.9393 -3.385651      6.977173 
1 1 1 -1  6  10 o 101.289 2.3502 2446.88   113.513 0.0000    0.0000  2446.88   113.513 ?       ?      101.289 2.3502 ?              ?        
1 1 1 -1  6  11 o 730.328 14.988 129054.50 5219.77 0.0000    0.0000  129054.50 5219.77 ?       ?      730.328 14.988 ?              ?        
1 1 1 -1  6  12 o 387.818 5.7966 36003.01  1070.99 37839.72  1553.92 34341.07  1478.14 397.221 8.2038 378.415 8.1915 18.80551       11.59325 
1 1 1 -1  6  13 o 123.503 2.2034 3581.23   122.067 3818.96   215.581 3469.04   148.094 126.442 3.5755 120.564 2.5760 5.877945       4.406779 
1 1 1 -1  6  14 o 126.601 3.6764 3833.08   221.946 3833.08   221.946 0.0000    0.0000  126.601 3.6764 ?       ?      ?              ?        
1 1 1 -1  6  15 o 176.268 3.1490 7428.90   264.683 0.0000    0.0000  7428.90   264.683 ?       ?      176.268 3.1490 ?              ?        
1 1 1 -1  6  16 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  6  17 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  6  18 o 118.829 1.8746 3383.43   106.152 3557.34   151.471 3215.58   148.808 121.840 2.6071 115.819 2.6944 6.020363       3.749247 
1 1 1 -1  6  19 o 58.467  2.4911 820.176   69.453  820.176   69.453  0.0000    0.0000  58.467  2.4911 ?       ?      ?              ?        
1 1 1 -1  6  20 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  6  21 o 97.153  1.8302 2277.33   84.772  2321.45   119.731 2232.98   120.040 98.109  2.5593 96.197  2.6169 1.912605       3.660310 
1 1 1 -1  6  22 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  6  23 o 17.515  3.7402 99.106    38.516  126.166   40.745  -128.1407 118.075 21.984  4.0354 13.046  6.2985 8.938811       7.480353 
1 1 1 -1  6  24 o 19.260  3.0497 103.287   27.368  115.529   37.984  90.072    39.467  20.657  4.0007 17.863  4.6042 2.793787       6.099491 
1 1 1 -1  6  25 o 30.691  2.9905 278.760   40.142  208.526   60.315  334.609   53.784  25.891  5.0667 35.490  3.1781 -9.599335      5.980946 
1 1 1 -1  7  1  o 69.237  1.4326 1143.36   47.290  1168.15   66.898  1118.60   66.857  69.988  2.0045 68.487  2.0472 1.500755       2.865139 
1 1 1 -1  7  2  o 367.635 3.8743 32285.74  679.192 32136.39  958.031 32436.65  963.034 366.781 5.4776 368.490 5.4807 -1.709045      7.748685 
1 1 1 -1  7  3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  7  4  o 160.181 2.4908 6142.30   179.690 6070.22   309.153 6179.08   220.820 159.439 4.0663 160.924 2.8776 -1.484604      4.981516 
1 1 1 -1  7  5  o 39.681  1.6882 375.918   30.323  374.733   51.750  376.538   37.419  39.630  2.7385 39.732  1.9750 -0.1025772     3.376356 
1 1 1 -1  7  6  o 179.010 2.6771 7637.30   215.686 7687.56   373.329 7612.13   264.248 179.414 4.3637 178.605 3.1027 0.8089447      5.354277 
1 1 1 -1  7  7  o 372.547 3.9294 33150.47  697.932 32508.06  976.313 33821.88  998.098 368.858 5.5507 376.236 5.5633 -7.378113      7.858784 
1 1 1 -1  7  8  o 570.268 5.8429 77853.79  1588.85 77505.85  2240.99 78205.48  2253.02 568.987 8.2595 571.548 8.2667 -2.560242      11.68578 
1 1 1 -1  7  9  o 112.286 2.4388 3007.08   130.583 0.0000    0.0000  3007.08   130.583 ?       ?      112.286 2.4388 ?              ?        
1 1 1 -1  7  10 o 390.887 4.1131 36464.15  766.257 37840.36  1104.49 35187.12  1063.95 397.990 5.8198 383.784 5.8137 14.20557       8.226118 
1 1 1 -1  7  11 o 400.240 5.1252 37515.40  911.476 40606.67  1644.50 36144.66  1095.07 411.624 8.3782 388.855 5.9057 22.76889       10.25046 
1 1 1 -1  7  12 o 255.796 4.0552 15652.43  494.633 15764.29  701.543 15541.86  697.508 256.705 5.7311 254.886 5.7388 1.818619       8.110450 
1 1 1 -1  7  13 o 217.972 3.1339 11471.25  308.913 11028.44  523.122 11708.34  382.780 214.592 5.1122 221.352 3.6265 -6.760590      6.267849 
1 1 1 -1  7  14 o 124.382 3.6708 3700.77   217.719 3700.77   217.719 0.0000    0.0000  124.382 3.6708 ?       ?      ?              ?        
1 1 1 -1  7  15 o 49.575  1.7598 585.900   41.556  551.842   57.407  623.392   60.232  48.064  2.5048 51.086  2.4726 -3.022213      3.519575 
1 1 1 -1  7  16 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  7  17 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  7  18 o 45.913  2.6262 505.395   57.496  505.395   57.496  0.0000    0.0000  45.913  2.6262 ?       ?      ?              ?        
1 1 1 -1  7  19 o 43.952  2.8019 464.483   58.724  0.0000    0.0000  464.483   58.724  ?       ?      43.952  2.8019 ?              ?        
1 1 1 -1  7  20 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  7  21 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  7  22 o 61.117  2.5882 907.731   75.429  907.731   75.429  0.0000    0.0000  61.117  2.5882 ?       ?      ?              ?        
1 1 1 -1  7  23 o 53.161  1.9889 701.794   50.113  753.040   69.085  644.882   72.804  55.344  2.6177 50.978  2.9949 4.365822       3.977708 
1 1 1 -1  7  24 f 38.369  2.1114 375.075   38.522  395.500   53.667  353.368   55.326  39.559  2.8450 37.179  3.1207 2.379562       4.222897 
1 1 1 -1  7  25 o 55.818  2.2164 830.219   57.699  841.550   91.379  822.707   74.408  55.492  3.4533 56.143  2.7793 -0.6510201     4.432809 
1 1 1 -1  8  1  o 204.208 2.3936 9946.78   233.014 10256.58  333.819 9652.41   325.404 207.308 3.3769 201.109 3.3932 6.199448       4.787179 
1 1 1 -1  8  2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  8  3  o 363.063 3.8370 31519.03  664.284 31694.10  942.090 31345.91  936.812 364.065 5.4266 362.060 5.4261 2.005219       7.674067 
1 1 1 -1  8  4  o 184.641 2.2278 8135.94   196.132 8267.36   278.680 8006.97   276.085 186.119 3.1400 183.163 3.1610 2.955704       4.455508 
1 1 1 -1  8  5  o 316.605 4.8168 23998.12  727.200 23906.98  1025.53 24090.30  1031.32 316.001 6.8058 317.208 6.8182 -1.206848      9.633619 
1 1 1 -1  8  6  o 163.298 2.0657 6361.82   160.846 6423.86   227.694 6300.03   227.249 164.093 2.9099 162.503 2.9327 1.590088       4.131354 
1 1 1 -1  8  7  o 380.787 4.0059 34639.23  727.370 34446.28  1024.91 34835.02  1032.45 379.720 5.6603 381.855 5.6701 -2.135315      8.011788 
1 1 1 -1  8  8  o 157.572 2.8794 5922.57   216.349 0.0000    0.0000  5922.57   216.349 ?       ?      157.572 2.8794 ?              ?        
1 1 1 -1  8  9  o 424.120 4.4300 42944.97  895.550 44401.23  1288.51 41584.14  1245.58 431.069 6.2684 417.172 6.2614 13.89789       8.859967 
1 1 1 -1  8  10 o 296.126 3.9352 20755.41  521.853 21509.51  918.613 20396.08  634.110 299.964 6.4222 292.288 4.5496 7.675720       7.870395 
1 1 1 -1  8  11 o 182.447 2.7266 7840.92   223.003 8251.90   393.182 7646.02   270.766 185.889 4.4357 179.005 3.1721 6.884293       5.453206 
1 1 1 -1  8  12 o 136.310 2.6826 4437.99   174.363 4422.19   246.090 4453.92   247.086 136.066 3.7928 136.553 3.7946 -0.4870453     5.365115 
1 1 1 -1  8  13 o 168.752 3.0282 6813.91   243.669 6725.31   342.902 6904.29   346.323 167.643 4.2895 169.861 4.2757 -2.218109      6.056489 
1 1 1 -1  8  14 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  8  15 o 120.609 3.7974 3484.82   218.397 3484.82   218.397 0.0000    0.0000  120.609 3.7974 ?       ?      ?              ?        
1 1 1 -1  8  16 o 158.761 2.9856 6033.75   226.023 0.0000    0.0000  6033.75   226.023 ?       ?      158.761 2.9856 ?              ?        
1 1 1 -1  8  17 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  8  18 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  8  19 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  8  20 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  8  21 o 43.648  2.9632 462.473   61.674  0.0000    0.0000  462.473   61.674  ?       ?      43.648  2.9632 ?              ?        
1 1 1 -1  8  22 o 86.876  3.4313 1866.45   142.150 0.0000    0.0000  1866.45   142.150 ?       ?      86.876  3.4313 ?              ?        
1 1 1 -1  8  23 o 42.260  3.0940 446.227   62.348  0.0000    0.0000  446.227   62.348  ?       ?      42.260  3.0940 ?              ?        
1 1 1 -1  8  24 o 34.766  2.2296 311.777   36.937  318.060   51.687  305.219   52.805  35.183  3.0808 34.348  3.2239 0.8350372      4.459261 
1 1 1 -1  8  25 o 11.377  3.0705 34.115    23.930  51.052    34.220  17.907    33.475  12.857  4.5116 9.8974  4.1663 2.959690       6.141075 
1 1 1 -1  9  1  o 28.281  1.7287 201.776   21.247  221.463   26.026  162.434   36.791  30.472  1.7911 26.090  2.9573 4.382479       3.457383 
1 1 1 -1  9  2  o 291.111 3.1676 20237.29  439.620 19778.31  614.142 20719.62  629.578 287.727 4.4762 294.494 4.4832 -6.766357      6.335250 
1 1 1 -1  9  3  o 212.282 2.4586 10755.02  248.860 10597.08  349.501 10917.45  354.434 210.701 3.4786 213.863 3.4755 -3.161530      4.917269 
1 1 1 -1  9  4  o 327.325 3.4988 25595.40  546.089 25364.76  768.118 25831.12  776.522 325.835 4.9437 328.815 4.9525 -2.980621      6.997615 
1 1 1 -1  9  5  o 330.793 5.0056 26172.75  789.409 26817.89  1129.32 25556.32  1103.90 334.778 7.0742 326.807 7.0837 7.970734       10.01112 
1 1 1 -1  9  6  o 349.203 3.7078 29119.73  617.352 29597.76  879.620 28655.68  866.659 352.027 5.2401 346.379 5.2470 5.648560       7.415514 
1 1 1 -1  9  7  o 668.414 9.6819 107647.20 3085.65 106150.50 4328.22 109194.20 4400.19 663.698 13.676 673.129 13.709 -9.431030      19.36378 
1 1 1 -1  9  8  o 217.070 3.5579 11250.00  368.268 11356.62  521.890 11144.26  519.737 218.095 5.0182 216.045 5.0450 2.050323       7.115789 
1 1 1 -1  9  9  o 48.534  1.7793 549.297   39.166  601.750   68.009  523.268   47.907  50.226  2.8396 46.841  2.1448 3.384911       3.558583 
1 1 1 -1  9  10 o 167.956 2.5832 6667.99   194.865 6922.71   341.211 6544.71   237.385 170.287 4.2020 165.625 3.0057 4.661957       5.166381 
1 1 1 -1  9  11 o 166.943 2.4038 6420.28   164.820 7111.49   340.444 6208.67   188.367 172.562 4.1373 161.323 2.4487 11.23839       4.807633 
1 1 1 -1  9  12 o 96.406  3.2885 2219.72   151.175 2219.72   151.175 0.0000    0.0000  96.406  3.2885 ?       ?      ?              ?        
1 1 1 -1  9  13 o 247.085 3.4561 14826.88  386.412 14013.01  650.285 15271.11  480.431 241.550 5.6457 252.620 3.9882 -11.07030      6.912280 
1 1 1 -1  9  14 o 205.059 2.4552 10036.48  239.793 9474.49   330.288 10662.88  348.697 199.002 3.4806 211.117 3.4637 -12.11537      4.910398 
1 1 1 -1  9  15 o 57.477  2.3824 789.306   65.297  0.0000    0.0000  789.306   65.297  ?       ?      57.477  2.3824 ?              ?        
1 1 1 -1  9  16 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  9  17 o 45.779  2.8602 585.818   51.030  678.883   60.503  356.431   94.987  53.255  2.3825 38.303  5.2006 14.95211       5.720371 
1 1 1 -1  9  18 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  9  19 o 64.533  1.7779 1001.09   54.649  1059.07   77.513  943.794   77.060  66.405  2.4479 62.662  2.5790 3.743183       3.555741 
1 1 1 -1  9  20 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  9  21 o 79.441  1.8247 1527.18   69.095  1511.90   96.164  1543.50   99.344  79.044  2.5513 79.838  2.6094 -0.7947159     3.649439 
1 1 1 -1  9  22 o 45.258  3.5455 509.996   76.517  0.0000    0.0000  509.996   76.517  ?       ?      45.258  3.5455 ?              ?        
1 1 1 -1  9  23 o 73.633  3.3433 1373.69   117.390 1373.69   117.390 0.0000    0.0000  73.633  3.3433 ?       ?      ?              ?        
1 1 1 -1  9  24 o 44.008  3.4931 513.299   73.302  513.299   73.302  0.0000    0.0000  44.008  3.4931 ?       ?      ?              ?        
1 1 1 -1  9  25 o 29.810  2.5687 244.916   35.840  303.763   57.836  208.232   45.664  32.478  3.7344 27.143  3.5281 5.335670       5.137448 
1 1 1 -1  10 1  o 97.883  1.9710 2318.66   86.480  2385.87   106.426 2188.01   148.376 100.013 2.2316 95.754  3.2496 4.259338       3.942029 
1 1 1 -1  10 2  o 218.958 3.0851 11426.73  303.416 11384.69  370.954 11511.71  527.392 218.406 3.5618 219.510 5.0384 -1.104126      6.170299 
1 1 1 -1  10 3  o 276.176 3.0325 18175.46  398.982 17287.61  550.640 19156.83  578.914 269.089 4.2913 283.263 4.2859 -14.17480      6.065008 
1 1 1 -1  10 4  o 253.919 2.8269 15381.89  342.201 15023.09  477.884 15759.49  490.243 250.881 3.9946 256.956 4.0010 -6.074814      5.653754 
1 1 1 -1  10 5  o 110.761 2.3800 2925.35   125.556 3128.09   179.881 2732.73   175.333 114.503 3.2945 107.020 3.4357 7.483437       4.760020 
1 1 1 -1  10 6  o 218.961 3.0900 11418.22  304.286 11519.62  527.781 11367.74  372.411 219.648 5.0390 218.274 3.5780 1.374023       6.180091 
1 1 1 -1  10 7  o 87.376  2.2422 1819.61   93.113  2030.52   134.128 1623.42   129.364 92.260  3.0488 82.491  3.2887 9.768982       4.484462 
1 1 1 -1  10 8  o 259.690 3.5266 15990.02  410.876 16431.25  719.275 15776.31  500.589 262.269 5.7513 257.110 4.0830 5.159180       7.053255 
1 1 1 -1  10 9  o 290.074 3.8721 20046.08  504.755 20269.65  877.212 19935.42  617.161 291.184 6.3177 288.965 4.4789 2.218719       7.744248 
1 1 1 -1  10 10 o 257.110 3.4959 15508.60  401.119 16594.92  716.053 15011.83  484.226 263.467 5.6995 250.753 4.0497 12.71458       6.991734 
1 1 1 -1  10 11 o 149.499 2.4152 5274.71   162.320 5520.90   284.214 5155.55   197.743 152.022 3.9206 146.975 2.8215 5.047485       4.830330 
1 1 1 -1  10 12 o 173.448 4.3370 7198.99   358.711 7198.99   358.711 0.0000    0.0000  173.448 4.3370 ?       ?      ?              ?        
1 1 1 -1  10 13 o 71.439  3.1002 1219.78   105.609 1219.78   105.609 0.0000    0.0000  71.439  3.1002 ?       ?      ?              ?        
1 1 1 -1  10 14 o 125.653 1.8636 3764.72   111.538 3551.15   153.933 4000.79   161.841 121.908 2.6480 129.398 2.6229 -7.490532      3.727126 
1 1 1 -1  10 15 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  10 16 o 107.250 2.5080 2752.37   128.266 2752.37   128.266 0.0000    0.0000  107.250 2.5080 ?       ?      ?              ?        
1 1 1 -1  10 17 o 82.789  3.7002 1651.75   146.075 0.0000    0.0000  1651.75   146.075 ?       ?      82.789  3.7002 ?              ?        
1 1 1 -1  10 18 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  10 19 o 61.825  1.7902 919.959   52.667  992.069   74.713  848.735   74.253  64.255  2.4384 59.396  2.6216 4.858620       3.580353 
1 1 1 -1  10 20 o 100.798 2.3555 2438.68   104.462 2550.70   190.088 2390.22   125.035 102.076 3.9053 99.521  2.6347 2.554459       4.710936 
1 1 1 -1  10 21 o 58.134  2.6916 820.819   74.613  0.0000    0.0000  820.819   74.613  ?       ?      58.134  2.6916 ?              ?        
1 1 1 -1  10 22 o 66.914  2.1625 1127.61   66.428  1194.97   84.986  1021.83   106.499 69.896  2.5498 63.931  3.4934 5.965004       4.324985 
1 1 1 -1  10 23 o 31.645  2.3926 255.840   36.074  249.618   49.819  262.699   52.304  31.268  3.3413 32.022  3.4253 -0.7548695     4.785106 
1 1 1 -1  10 24 o 27.265  2.4916 200.066   31.975  238.595   46.008  164.068   44.471  30.073  3.2082 24.457  3.8132 5.616220       4.983295 
1 1 1 -1  10 25 o 26.198  2.7190 205.889   31.544  266.624   44.794  146.143   44.428  31.163  3.0144 21.234  4.5261 9.928749       5.438004 
1 1 1 -1  11 1  o 332.537 5.0229 26453.71  796.484 26373.04  1124.36 26534.96  1128.44 332.028 7.1015 333.045 7.1055 -1.017029      10.04587 
1 1 1 -1  11 2  o 325.310 4.9347 25259.52  764.708 26670.72  1110.67 23987.58  1054.44 333.932 6.9750 316.689 6.9825 17.24338       9.869419 
1 1 1 -1  11 3  o 255.128 3.4613 15372.31  395.461 16035.19  697.229 15057.92  480.169 259.076 5.6437 251.181 4.0089 7.894302       6.922654 
1 1 1 -1  11 4  o 201.699 2.8971 9624.66   262.091 9958.02   459.793 9464.20   318.989 204.230 4.7213 199.168 3.3587 5.062637       5.794103 
1 1 1 -1  11 5  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  11 6  o 93.537  3.1792 2087.17   141.800 2087.17   141.800 0.0000    0.0000  93.537  3.1792 ?       ?      ?              ?        
1 1 1 -1  11 7  o 401.862 8.4252 38659.77  1614.50 38659.77  1614.50 0.0000    0.0000  401.862 8.4252 ?       ?      ?              ?        
1 1 1 -1  11 8  o 226.628 3.1815 12211.74  324.285 12411.07  563.394 12112.98  396.565 227.957 5.1830 225.299 3.6913 2.658005       6.363053 
1 1 1 -1  11 9  o 230.215 3.2155 12574.22  332.433 12902.10  580.614 12414.32  405.471 232.371 5.2399 228.059 3.7285 4.312622       6.431031 
1 1 1 -1  11 10 o 340.466 4.2226 27912.15  596.436 27399.38  1178.24 28088.82  691.591 338.026 7.3098 342.905 4.2296 -4.878632      8.445220 
1 1 1 -1  11 11 o 139.381 2.1981 4587.85   127.289 4744.46   254.290 4535.50   147.036 140.897 3.7848 137.866 2.2366 3.031174       4.396281 
1 1 1 -1  11 12 o 146.933 2.2652 5087.99   138.216 5305.86   276.838 5015.65   159.520 148.916 3.8985 144.951 2.3079 3.964874       4.530448 
1 1 1 -1  11 13 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  11 14 o 73.491  1.6660 1289.56   58.367  1258.43   81.424  1322.46   83.710  72.579  2.3527 74.402  2.3594 -1.823257      3.331955 
1 1 1 -1  11 15 o 139.493 1.9685 4656.71   130.936 4696.27   185.054 4617.05   185.290 140.089 2.7702 138.898 2.7975 1.191650       3.937034 
1 1 1 -1  11 16 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  11 17 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  11 18 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  11 19 o 47.389  2.7833 541.391   62.895  0.0000    0.0000  541.391   62.895  ?       ?      47.389  2.7833 ?              ?        
1 1 1 -1  11 20 o 86.626  2.5868 1812.76   106.856 0.0000    0.0000  1812.76   106.856 ?       ?      86.626  2.5868 ?              ?        
1 1 1 -1  11 21 o 88.167  1.8468 1891.53   77.501  2036.51   110.243 1749.88   108.973 91.565  2.5249 84.768  2.6959 6.797058       3.693629 
1 1 1 -1  11 22 o 22.674  4.8735 139.821   51.125  0.0000    0.0000  139.821   51.125  ?       ?      22.674  4.8735 ?              ?        
1 1 1 -1  11 23 o 31.692  3.3093 258.562   50.011  0.0000    0.0000  258.562   50.011  ?       ?      31.692  3.3093 ?              ?        
1 1 1 -1  11 24 f 9.6305  2.9204 11.154    24.179  18.392    33.776  3.5454    34.627  10.101  4.2140 9.1597  4.0444 0.9416723      5.840820 
1 1 1 -1  12 1  o 104.259 2.3200 2588.21   115.065 2852.62   166.474 2346.35   159.220 109.349 3.1926 99.169  3.3670 10.18022       4.639986 
1 1 1 -1  12 2  o 531.833 7.7570 67778.77  1965.28 64736.13  2709.10 71158.67  2855.32 519.268 10.941 544.398 10.999 -25.12946      15.51394 
1 1 1 -1  12 3  o 263.683 3.5692 16519.71  422.875 16844.94  736.676 16359.88  516.437 265.546 5.8177 261.820 4.1365 3.726440       7.138400 
1 1 1 -1  12 4  o 154.722 3.9926 5712.71   294.571 5712.71   294.571 0.0000    0.0000  154.722 3.9926 ?       ?      ?              ?        
1 1 1 -1  12 5  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  12 6  o 261.151 3.5529 16323.36  418.027 16164.51  719.038 16404.46  513.775 260.126 5.7968 262.176 4.1096 -2.049988      7.105722 
1 1 1 -1  12 7  o 206.992 3.4385 10225.97  339.310 9978.39   473.623 10487.02  486.342 204.420 4.8588 209.564 4.8668 -5.144653      6.877029 
1 1 1 -1  12 8  o 161.311 2.5060 6108.99   181.368 6506.21   320.099 5921.18   220.109 165.085 4.0662 157.537 2.9300 7.548203       5.011939 
1 1 1 -1  12 9  o 104.414 2.0197 2520.44   94.877  2843.05   168.511 2370.70   114.803 109.142 3.2378 99.687  2.4151 9.455208       4.039331 
1 1 1 -1  12 10 o 260.072 3.5390 15881.92  410.468 17039.94  734.002 15354.99  495.124 266.682 5.7719 253.461 4.0966 13.22029       7.077946 
1 1 1 -1  12 11 o 52.374  1.8565 652.728   44.061  662.054   75.340  647.880   54.319  52.646  3.0011 52.102  2.1863 0.5435791      3.713059 
1 1 1 -1  12 12 o 167.308 2.6234 6757.27   198.693 6505.42   335.862 6892.87   246.445 164.791 4.2741 169.825 3.0432 -5.034348      5.246845 
1 1 1 -1  12 13 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  12 14 o 114.292 1.8061 3123.05   98.423  3137.72   138.282 3108.00   140.118 114.567 2.5312 114.018 2.5771 0.5492706      3.612286 
1 1 1 -1  12 15 o 187.301 2.3212 8414.61   207.313 8471.72   293.024 8357.38   293.346 187.942 3.2696 186.661 3.2957 1.281433       4.642405 
1 1 1 -1  12 16 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  12 17 o 81.970  1.7363 1611.74   67.855  1641.48   95.827  1581.83   96.096  82.733  2.4290 81.206  2.4816 1.527306       3.472519 
1 1 1 -1  12 18 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  12 19 o 56.053  1.8509 756.881   49.369  750.648   67.562  764.022   72.318  55.823  2.5381 56.282  2.6946 -0.4585915     3.701731 
1 1 1 -1  12 20 o 82.268  2.5853 1638.11   101.422 0.0000    0.0000  1638.11   101.422 ?       ?      82.268  2.5853 ?              ?        
1 1 1 -1  12 21 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  12 22 o 54.783  2.6756 742.715   69.895  742.715   69.895  0.0000    0.0000  54.783  2.6756 ?       ?      ?              ?        
1 1 1 -1  12 23 o 25.875  2.5504 178.225   31.210  195.806   43.320  159.251   45.004  27.410  3.3143 24.341  3.8774 3.069691       5.100851 
1 1 1 -1  12 24 o 9.2885  3.0318 -5.0499   29.793  -49.5253  61.883  8.3688    33.991  9.3129  4.5116 9.2642  4.0513 0.4876423E-01  6.063614 
1 1 1 -1  13 1  o 376.629 5.6218 33938.98  1009.64 33810.42  1424.89 34068.62  1430.82 375.913 7.9490 377.345 7.9518 -1.432190      11.24356 
1 1 1 -1  13 2  o 109.565 2.3682 2864.00   123.695 2955.90   175.583 2773.45   174.286 111.311 3.3080 107.819 3.3899 3.491608       4.736448 
1 1 1 -1  13 3  o 307.899 3.8229 22350.12  484.709 23215.32  982.366 22071.70  557.267 311.664 6.6101 304.134 3.8425 7.530029       7.645783 
1 1 1 -1  13 4  f 326.124 4.2599 25108.51  621.020 26272.57  1099.47 24563.14  752.565 331.497 6.9554 320.751 4.9203 10.74606       8.519842 
1 1 1 -1  13 5  o 351.547 4.6000 29843.74  731.477 28566.77  1236.69 30530.88  907.180 345.555 7.5052 357.539 5.3209 -11.98334      9.200005 
1 1 1 -1  13 6  o 426.815 5.1737 44242.04  919.976 42245.34  1793.00 44955.54  1071.82 419.798 8.9569 433.833 5.1810 -14.03500      10.34743 
1 1 1 -1  13 7  o 106.730 3.3441 2718.37   170.193 2718.37   170.193 0.0000    0.0000  106.730 3.3441 ?       ?      ?              ?        
1 1 1 -1  13 8  o 251.183 3.2285 14797.59  332.908 15617.41  680.378 14539.53  381.725 255.548 5.5834 246.818 3.2433 8.729202       6.457034 
1 1 1 -1  13 9  o 111.987 2.1064 2985.63   106.319 3018.84   183.696 2968.90   130.374 112.432 3.4263 111.543 2.4512 0.8893661      4.212815 
1 1 1 -1  13 10 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  13 11 o 100.218 2.0770 2437.95   94.313  2273.22   157.727 2529.63   117.666 97.505  3.3923 102.930 2.3973 -5.425560      4.153911 
1 1 1 -1  13 12 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  13 13 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  13 14 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  13 15 o 162.080 4.3582 6340.67   336.836 6340.67   336.836 0.0000    0.0000  162.080 4.3582 ?       ?      ?              ?        
1 1 1 -1  13 16 o 106.369 1.7988 2713.32   91.217  2756.62   128.312 2669.08   129.701 107.235 2.5093 105.503 2.5781 1.732269       3.597651 
1 1 1 -1  13 17 o 58.085  2.4223 809.632   67.093  809.632   67.093  0.0000    0.0000  58.085  2.4223 ?       ?      ?              ?        
1 1 1 -1  13 18 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  13 19 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  13 20 o 14.496  4.8339 51.366    39.168  0.0000    0.0000  51.366    39.168  ?       ?      14.496  4.8339 ?              ?        
1 1 1 -1  13 21 o 41.725  2.8570 428.649   56.845  0.0000    0.0000  428.649   56.845  ?       ?      41.725  2.8570 ?              ?        
1 1 1 -1  13 22 o 38.244  2.8795 366.787   52.513  366.787   52.513  0.0000    0.0000  38.244  2.8795 ?       ?      ?              ?        
1 1 1 -1  13 23 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  13 24 o 9.0076  3.9867 7.1742    33.843  0.0000    0.0000  7.1742    33.843  ?       ?      9.0076  3.9867 ?              ?        
1 1 1 -1  14 1  o 371.203 5.5686 32761.55  982.517 36015.49  1459.36 30063.85  1328.78 387.952 7.8886 354.455 7.8616 33.49704       11.13712 
1 1 1 -1  14 2  o 220.738 3.5918 11634.97  378.061 11603.84  532.560 11666.59  536.782 220.441 5.0663 221.035 5.0928 -0.5934296     7.183612 
1 1 1 -1  14 3  o 209.181 3.4838 10355.98  345.852 11815.06  515.975 9165.62   466.044 222.446 4.8643 195.917 4.9886 26.52943       6.967589 
1 1 1 -1  14 4  o 67.011  2.9261 1071.23   93.500  1071.23   93.500  0.0000    0.0000  67.011  2.9261 ?       ?      ?              ?        
1 1 1 -1  14 5  o 203.098 4.7893 9851.54   463.831 9851.54   463.831 0.0000    0.0000  203.098 4.7893 ?       ?      ?              ?        
1 1 1 -1  14 6  o 271.613 3.4710 17707.87  390.848 17454.95  774.029 17794.43  452.818 270.171 6.0081 273.055 3.4777 -2.883789      6.942013 
1 1 1 -1  14 7  o 137.862 2.3052 4519.00   143.134 4589.34   247.920 4483.83   175.302 138.639 3.7501 137.084 2.6817 1.554413       4.610329 
1 1 1 -1  14 8  o 223.523 3.1656 11997.00  319.101 11787.53  546.615 12105.28  393.022 221.933 5.1651 225.114 3.6613 -3.181107      6.331134 
1 1 1 -1  14 9  f 104.368 2.0175 2495.85   94.655  2913.80   169.449 2306.28   114.120 110.440 3.2176 98.296  2.4347 12.14414       4.034935 
1 1 1 -1  14 10 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  14 11 o 137.298 3.7936 4512.68   248.367 4512.68   248.367 0.0000    0.0000  137.298 3.7936 ?       ?      ?              ?        
1 1 1 -1  14 12 o 117.759 2.5780 3313.79   144.765 0.0000    0.0000  3313.79   144.765 ?       ?      117.759 2.5780 ?              ?        
1 1 1 -1  14 13 o 140.184 2.7939 4701.46   186.765 0.0000    0.0000  4701.46   186.765 ?       ?      140.184 2.7939 ?              ?        
1 1 1 -1  14 14 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  14 15 o 76.940  2.4295 1417.79   89.135  0.0000    0.0000  1417.79   89.135  ?       ?      76.940  2.4295 ?              ?        
1 1 1 -1  14 16 o 89.296  1.7441 1912.81   74.245  1924.03   104.017 1901.15   106.008 89.570  2.4354 89.022  2.4972 0.5473862      3.488134 
1 1 1 -1  14 17 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  14 18 o 96.684  1.7950 2252.46   82.701  2313.87   115.999 2188.98   117.939 98.046  2.4811 95.321  2.5947 2.724808       3.590014 
1 1 1 -1  14 19 o 31.992  2.2233 249.440   33.827  253.163   46.389  245.212   49.433  32.274  3.0142 31.710  3.2691 0.5640011      4.446671 
1 1 1 -1  14 20 o 50.710  2.0870 629.991   49.821  628.925   76.712  630.769   65.520  50.564  3.1816 50.856  2.7018 -0.2926636     4.173958 
1 1 1 -1  14 21 o 26.433  2.5096 176.870   31.381  150.708   43.874  204.273   44.902  24.326  3.7823 28.540  3.2994 -4.213512      5.019111 
1 1 1 -1  14 22 o 53.859  2.5232 724.427   64.802  724.427   64.802  0.0000    0.0000  53.859  2.5232 ?       ?      ?              ?        
1 1 1 -1  14 23 o 19.278  3.1584 110.985   28.336  99.184    37.731  126.251   42.914  18.130  4.4072 20.425  4.5252 -2.294968      6.316741 
1 1 1 -1  15 1  o 68.145  2.4930 1108.90   71.746  1930.90   110.629 512.209   94.256  89.970  2.5786 46.319  4.2674 43.65094       4.985982 
1 1 1 -1  15 2  o 129.411 2.5739 3991.32   158.599 4308.56   228.589 3696.86   220.231 134.365 3.5677 124.457 3.7109 9.907890       5.147729 
1 1 1 -1  15 3  o 371.168 5.5590 32981.03  983.537 34058.59  1412.52 31966.91  1370.31 377.050 7.8562 365.286 7.8669 11.76389       11.11791 
1 1 1 -1  15 4  o 147.685 2.3899 5234.38   158.923 5115.68   272.792 5295.37   195.531 146.387 3.9079 148.983 2.7523 -2.595810      4.779864 
1 1 1 -1  15 5  o 324.986 4.2642 25116.16  621.253 25710.00  1087.96 24828.85  756.764 327.635 6.9637 322.337 4.9234 5.298645       8.528405 
1 1 1 -1  15 6  o 279.607 3.7610 18644.79  472.519 18873.78  821.523 18531.58  577.630 280.733 6.1368 278.482 4.3498 2.250549       7.522085 
1 1 1 -1  15 7  o 224.593 3.1919 12232.02  324.393 11517.57  545.459 12622.99  403.507 219.331 5.2153 229.855 3.6814 -10.52396      6.383749 
1 1 1 -1  15 8  o 81.910  1.9083 1600.13   70.618  1607.58   121.225 1596.31   86.881  82.035  3.0989 81.784  2.2278 0.2509232      3.816583 
1 1 1 -1  15 9  o 61.528  1.7300 893.091   44.959  927.171   87.640  880.920   52.375  62.295  2.9503 60.761  1.8077 1.533993       3.460090 
1 1 1 -1  15 10 o 93.980  2.3750 2109.10   106.434 0.0000    0.0000  2109.10   106.434 ?       ?      93.980  2.3750 ?              ?        
1 1 1 -1  15 11 o 242.646 2.7682 14094.11  320.130 13599.15  444.573 14627.15  461.358 238.226 3.9136 247.066 3.9160 -8.839371      5.536342 
1 1 1 -1  15 12 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  15 13 o 109.224 2.1646 2877.53   106.352 2917.00   130.825 2800.60   182.621 110.428 2.4844 108.019 3.5454 2.408981       4.329256 
1 1 1 -1  15 14 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  15 15 o 96.695  2.4809 2241.56   114.392 0.0000    0.0000  2241.56   114.392 ?       ?      96.695  2.4809 ?              ?        
1 1 1 -1  15 16 o 37.259  1.9243 335.226   34.009  369.845   47.705  299.448   48.497  39.242  2.5493 35.275  2.8831 3.967339       3.848570 
1 1 1 -1  15 17 o 31.726  2.2125 246.023   33.041  282.561   45.898  206.720   47.603  34.240  2.8111 29.212  3.4174 5.028273       4.425031 
1 1 1 -1  15 18 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  15 19 o 41.140  2.0096 412.848   39.305  428.741   54.243  395.278   57.034  42.014  2.7075 40.266  2.9704 1.748150       4.019155 
1 1 1 -1  15 20 o 25.745  2.6237 167.255   30.713  125.301   41.786  216.550   45.295  21.923  4.1492 29.567  3.2126 -7.644783      5.247486 
1 1 1 -1  15 21 o 41.601  1.9937 431.515   39.549  427.546   55.683  435.557   56.181  41.407  2.8201 41.794  2.8190 -0.3868828     3.987430 
1 1 1 -1  15 22 o 24.343  3.6609 231.405   36.958  262.552   40.793  88.741    87.305  32.175  2.6588 16.511  6.8219 15.66421       7.321722 
1 1 1 -1  15 23 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  16 1  o 196.898 3.3291 9219.38   311.814 8458.90   425.419 10102.19  458.364 188.162 4.7414 205.635 4.6745 -17.47223      6.658167 
1 1 1 -1  16 2  o 385.019 5.7552 35568.24  1056.62 35460.42  1491.07 35676.99  1497.54 384.435 8.1338 385.604 8.1443 -1.169037      11.51038 
1 1 1 -1  16 3  o 182.533 3.1535 7953.48   274.316 8346.04   393.971 7584.07   382.182 186.904 4.4204 178.161 4.4986 8.742493       6.306925 
1 1 1 -1  16 4  o 209.591 2.9880 10349.49  280.543 10920.89  495.576 10080.02  340.325 213.715 4.8629 205.466 3.4735 8.249664       5.976036 
1 1 1 -1  16 5  o 292.705 3.6918 20514.54  446.637 20492.50  891.216 20521.93  516.130 292.315 6.3937 293.095 3.6929 -0.7804260     7.383545 
1 1 1 -1  16 6  o 213.027 3.0558 10927.89  293.681 10628.04  501.313 11084.56  362.373 210.672 4.9902 215.383 3.5283 -4.711014      6.111565 
1 1 1 -1  16 7  o 151.488 2.4355 5478.54   166.228 5505.85   286.940 5464.75   203.934 151.710 3.9664 151.266 2.8273 0.4436493      4.870906 
1 1 1 -1  16 8  o 40.910  3.0313 399.942   59.135  399.942   59.135  0.0000    0.0000  40.910  3.0313 ?       ?      ?              ?        
1 1 1 -1  16 9  o 103.848 3.3539 2579.31   166.084 2579.31   166.084 0.0000    0.0000  103.848 3.3539 ?       ?      ?              ?        
1 1 1 -1  16 10 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  16 11 o 105.142 1.7384 2642.16   87.151  2651.64   122.704 2632.52   123.803 105.333 2.4429 104.950 2.4738 0.3836670      3.476740 
1 1 1 -1  16 12 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  16 13 o 143.426 3.9712 4954.67   271.603 0.0000    0.0000  4954.67   271.603 ?       ?      143.426 3.9712 ?              ?        
1 1 1 -1  16 14 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  16 15 o 45.887  2.5156 505.331   55.044  0.0000    0.0000  505.331   55.044  ?       ?      45.887  2.5156 ?              ?        
1 1 1 -1  16 16 o 68.389  1.7345 1124.23   56.488  1197.34   80.184  1052.19   79.592  70.612  2.3813 66.165  2.5226 4.447372       3.469087 
1 1 1 -1  16 17 o 32.660  2.0902 257.825   32.301  217.385   44.785  301.670   46.632  29.963  3.1345 35.357  2.7659 -5.393946      4.180307 
1 1 1 -1  16 18 o 55.185  3.3475 743.614   88.088  0.0000    0.0000  743.614   88.088  ?       ?      55.185  3.3475 ?              ?        
1 1 1 -1  16 19 o 83.788  1.7992 1707.53   71.787  1825.67   102.327 1593.04   100.736 86.686  2.4755 80.890  2.6116 5.795944       3.598411 
1 1 1 -1  16 20 o 43.266  1.9396 461.139   39.959  496.576   57.603  428.267   55.479  44.893  2.6908 41.639  2.7941 3.254631       3.879117 
1 1 1 -1  16 21 o 25.578  2.4901 169.057   30.311  155.687   41.617  184.162   44.236  24.479  3.5653 26.677  3.4774 -2.198198      4.980283 
1 1 1 -1  16 22 o 25.024  3.6393 248.496   37.182  282.287   41.490  110.673   83.793  33.176  2.6227 16.871  6.7897 16.30471       7.278649 
1 1 1 -1  16 23 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  17 1  o 38.278  2.3013 365.387   37.602  580.128   55.040  177.437   51.493  49.308  2.3409 27.249  3.9629 22.05839       4.602618 
1 1 1 -1  17 2  o 155.585 2.8836 5732.49   212.616 6709.85   316.692 4930.47   286.882 167.558 3.9636 143.612 4.1892 23.94545       5.767108 
1 1 1 -1  17 3  o 226.148 3.6782 12238.42  396.500 11872.00  551.789 12629.61  570.133 222.652 5.1972 229.645 5.2064 -6.992630      7.356432 
1 1 1 -1  17 4  o 239.831 3.8699 13730.32  441.603 14972.61  648.082 12653.58  603.355 249.923 5.4380 229.739 5.5075 20.18425       7.739845 
1 1 1 -1  17 5  o 209.464 3.0135 10512.34  284.230 10463.04  489.979 10537.35  348.940 208.964 4.9173 209.964 3.4852 -1.000504      6.027099 
1 1 1 -1  17 6  o 146.307 2.3827 5082.12   156.586 5221.72   273.417 5013.98   191.013 147.729 3.8813 144.886 2.7647 2.842880       4.765327 
1 1 1 -1  17 7  o 209.720 4.9250 10552.27  492.522 10552.27  492.522 0.0000    0.0000  209.720 4.9250 ?       ?      ?              ?        
1 1 1 -1  17 8  o 82.431  3.1437 1624.70   123.569 0.0000    0.0000  1624.70   123.569 ?       ?      82.431  3.1437 ?              ?        
1 1 1 -1  17 9  o 68.273  2.2157 1113.15   72.133  0.0000    0.0000  1113.15   72.133  ?       ?      68.273  2.2157 ?              ?        
1 1 1 -1  17 10 o 306.777 4.7516 22640.96  695.098 0.0000    0.0000  22640.96  695.098 ?       ?      306.777 4.7516 ?              ?        
1 1 1 -1  17 11 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  17 12 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  17 13 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  17 14 o 154.146 2.9329 5713.06   215.581 5713.06   215.581 0.0000    0.0000  154.146 2.9329 ?       ?      ?              ?        
1 1 1 -1  17 15 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  17 16 o 34.564  1.9869 288.034   32.744  283.784   45.826  292.468   46.804  34.305  2.8014 34.824  2.8185 -0.5185165     3.973888 
1 1 1 -1  17 17 o 21.124  2.7292 110.440   26.867  98.655    36.573  124.254   39.598  19.707  4.0278 22.541  3.6839 -2.833927      5.458438 
1 1 1 -1  17 18 o 89.952  2.1302 1961.01   87.039  1928.41   107.474 2023.14   148.375 89.185  2.5271 90.718  3.4299 -1.532967      4.260384 
1 1 1 -1  17 19 o 49.907  1.9014 612.317   45.003  683.501   63.607  540.967   63.681  52.902  2.5214 46.912  2.8467 5.990864       3.802844 
1 1 1 -1  17 20 o 41.963  2.6529 436.770   53.084  436.770   53.084  0.0000    0.0000  41.963  2.6529 ?       ?      ?              ?        
1 1 1 -1  17 21 o 37.908  2.8001 366.185   50.617  366.185   50.617  0.0000    0.0000  37.908  2.8001 ?       ?      ?              ?        
1 1 1 -1  17 22 o 13.464  3.5286 59.504    29.112  65.191    32.181  33.884    68.306  14.486  4.3271 12.442  5.5751 2.043811       7.057264 
1 1 1 -1  18 1  o 30.575  2.8133 223.253   41.016  223.253   41.016  0.0000    0.0000  30.575  2.8133 ?       ?      ?              ?        
1 1 1 -1  18 2  o 96.376  2.2938 2199.04   104.545 1835.28   141.199 2640.43   155.538 87.627  3.3792 105.125 3.1027 -17.49837      4.587581 
1 1 1 -1  18 3  o 99.859  2.3131 2379.18   110.017 2227.40   152.353 2544.57   159.036 96.534  3.3097 103.185 3.2322 -6.650299      4.626150 
1 1 1 -1  18 4  o 34.172  2.1061 280.533   34.019  323.855   48.190  237.497   48.030  36.822  2.7446 31.522  3.1953 5.299459       4.212216 
1 1 1 -1  18 5  o 149.272 2.3992 5285.50   160.648 5454.40   281.546 5203.96   195.619 150.954 3.9113 147.591 2.7795 3.362778       4.798350 
1 1 1 -1  18 6  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  18 7  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  18 8  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  18 9  o 64.434  2.1893 991.837   67.268  0.0000    0.0000  991.837   67.268  ?       ?      64.434  2.1893 ?              ?        
1 1 1 -1  18 10 o 134.650 1.9096 4338.10   122.602 4408.05   174.495 4269.90   172.296 135.723 2.6962 133.577 2.7050 2.145325       3.819184 
1 1 1 -1  18 11 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  18 12 o 44.025  1.7675 465.311   36.913  524.622   52.583  407.684   51.832  46.808  2.3558 41.241  2.6356 5.567291       3.535040 
1 1 1 -1  18 13 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  18 14 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  18 15 o 26.686  2.3034 172.278   29.258  186.078   41.748  158.957   41.016  27.749  3.1551 25.624  3.3568 2.124470       4.606797 
1 1 1 -1  18 16 o 24.885  2.4279 150.546   28.702  133.767   39.932  168.481   41.284  23.430  3.5741 26.339  3.2870 -2.908772      4.855763 
1 1 1 -1  18 17 o 39.950  1.9480 387.363   37.031  420.310   52.828  355.534   51.924  41.645  2.6603 38.256  2.8463 3.388123       3.895964 
1 1 1 -1  18 18 o 46.184  2.2092 526.262   47.112  530.697   59.825  519.021   76.443  46.626  2.6907 45.741  3.5047 0.8851891      4.418452 
1 1 1 -1  18 19 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  18 20 o 13.167  3.0605 46.015    22.368  36.747    30.431  56.908    32.992  12.022  4.2511 14.312  4.4038 -2.290032      6.120913 
1 1 1 -1  18 21 o 22.890  2.7336 150.372   28.052  172.279   37.301  121.851   42.561  25.599  3.0557 20.181  4.5335 5.418686       5.467149 
1 1 1 -1  18 22 o 22.319  3.6710 179.890   34.248  182.111   38.688  171.844   73.623  25.577  3.1721 19.061  6.6215 6.515657       7.342084 
1 1 1 -1  19 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  19 2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  19 3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  19 4  o 33.305  2.2215 264.842   35.280  264.842   35.280  0.0000    0.0000  33.305  2.2215 ?       ?      ?              ?        
1 1 1 -1  19 5  o 174.797 2.1821 7280.59   181.526 7929.49   265.213 6708.66   248.987 182.104 3.0542 167.490 3.1175 14.61415       4.364263 
1 1 1 -1  19 6  o 264.879 2.9578 16827.55  373.596 16751.66  527.260 16904.06  529.435 264.279 4.1839 265.479 4.1822 -1.200134      5.915683 
1 1 1 -1  19 7  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  19 8  o 95.674  3.3463 2193.33   152.666 0.0000    0.0000  2193.33   152.666 ?       ?      95.674  3.3463 ?              ?        
1 1 1 -1  19 9  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  19 10 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  19 11 o 59.271  2.2650 840.917   64.016  0.0000    0.0000  840.917   64.016  ?       ?      59.271  2.2650 ?              ?        
1 1 1 -1  19 12 o 62.926  1.6390 947.861   49.042  1049.18   70.631  853.549   68.146  66.180  2.2381 59.672  2.3949 6.508209       3.277925 
1 1 1 -1  19 13 o 62.658  2.3439 941.836   70.032  941.836   70.032  0.0000    0.0000  62.658  2.3439 ?       ?      ?              ?        
1 1 1 -1  19 14 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  19 15 o 35.200  1.9859 299.144   33.327  296.673   46.606  301.730   47.675  35.055  2.7881 35.346  2.8286 -0.2911072     3.971738 
1 1 1 -1  19 16 o 115.207 2.6398 3211.38   145.022 3211.38   145.022 0.0000    0.0000  115.207 2.6398 ?       ?      ?              ?        
1 1 1 -1  19 17 o 75.554  2.4677 1385.34   88.905  1385.34   88.905  0.0000    0.0000  75.554  2.4677 ?       ?      ?              ?        
1 1 1 -1  19 18 o 48.109  2.7691 569.510   63.525  569.510   63.525  0.0000    0.0000  48.109  2.7691 ?       ?      ?              ?        
1 1 1 -1  19 19 o 36.212  2.7875 327.533   48.134  0.0000    0.0000  327.533   48.134  ?       ?      36.212  2.7875 ?              ?        
1 1 1 -1  19 20 o 32.990  2.0551 279.678   32.301  281.911   44.919  277.287   46.483  33.180  2.8390 32.799  2.9720 0.3813629      4.110117 
1 1 1 -1  19 21 o 32.867  2.0794 288.476   32.455  290.197   44.130  286.449   47.897  33.147  2.7919 32.588  3.0823 0.5597382      4.158776 
1 1 1 -1  20 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  20 2  o 141.874 2.7031 4810.54   182.869 4810.54   182.869 0.0000    0.0000  141.874 2.7031 ?       ?      ?              ?        
1 1 1 -1  20 3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  20 4  o 49.282  2.1287 580.008   50.024  580.008   50.024  0.0000    0.0000  49.282  2.1287 ?       ?      ?              ?        
1 1 1 -1  20 5  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  20 6  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  20 7  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  20 8  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  20 9  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  20 10 o 17.486  2.5507 75.618    20.541  89.909    30.428  63.653    27.843  19.037  3.4803 15.936  3.7299 3.100570       5.101442 
1 1 1 -1  20 11 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  20 12 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  20 13 o 75.161  2.1214 1340.00   69.991  1305.74   83.479  1421.08   128.418 73.734  2.3743 76.589  3.5162 -2.855370      4.242775 
1 1 1 -1  20 14 o 40.135  1.8728 388.258   35.834  376.765   50.449  399.961   50.908  39.530  2.6763 40.739  2.6206 -1.208035      3.745700 
1 1 1 -1  20 15 o 65.444  1.7321 1033.17   53.930  1128.40   77.233  942.553   75.340  68.412  2.3675 62.476  2.5289 5.936024       3.464150 
1 1 1 -1  20 16 o 28.523  2.2651 200.164   30.538  231.734   43.435  169.302   42.944  30.814  2.9560 26.233  3.4330 4.581261       4.530288 
1 1 1 -1  20 17 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  20 18 o 51.408  2.6567 654.078   65.126  654.078   65.126  0.0000    0.0000  51.408  2.6567 ?       ?      ?              ?        
1 1 1 -1  20 19 f 10.106  4.0988 17.349    30.794  0.0000    0.0000  17.349    30.794  ?       ?      10.106  4.0988 ?              ?        
1 1 1 -1  20 20 o 15.531  3.0957 72.337    24.341  55.304    33.308  91.862    35.660  13.536  4.4550 17.525  4.2995 -3.988740      6.191362 
1 1 1 -1  20 21 o 28.576  2.2963 233.298   30.586  264.457   41.713  197.066   44.981  31.239  2.8002 25.914  3.6402 5.325361       4.592631 
1 1 1 -1  21 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  21 2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  21 3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  21 4  o 30.453  2.3013 221.667   33.418  221.667   33.418  0.0000    0.0000  30.453  2.3013 ?       ?      ?              ?        
1 1 1 -1  21 5  o 82.568  2.2346 1629.63   87.980  1629.63   87.980  0.0000    0.0000  82.568  2.2346 ?       ?      ?              ?        
1 1 1 -1  21 6  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  21 7  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  21 8  o 100.943 1.6816 2440.59   80.907  2363.09   114.714 2517.30   114.129 99.340  2.4216 102.546 2.3340 -3.205818      3.363297 
1 1 1 -1  21 9  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  21 10 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  21 11 o 103.587 1.7388 2576.00   85.885  2586.08   122.020 2566.11   120.908 103.786 2.4655 103.388 2.4525 0.3976822      3.477568 
1 1 1 -1  21 12 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  21 13 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  21 14 o 13.858  3.1304 46.895    23.404  42.887    33.535  50.701    32.678  13.440  4.4724 14.276  4.3812 -0.8354502     6.260766 
1 1 1 -1  21 15 o 22.219  2.5792 123.062   26.678  111.289   36.908  135.942   38.606  20.915  3.8423 23.522  3.4419 -2.606997      5.158474 
1 1 1 -1  21 16 o 25.436  2.3247 159.986   28.186  155.429   39.215  164.856   40.540  25.064  3.2811 25.809  3.2941 -0.7451668     4.649400 
1 1 1 -1  21 17 o 11.315  3.1102 24.522    24.254  32.657    30.889  11.443    39.168  11.851  4.2730 10.780  4.5206 1.071671       6.220441 
1 1 1 -1  21 18 o 13.590  3.3769 51.294    27.800  63.892    31.652  8.7774    58.147  15.176  4.2205 12.004  5.2727 3.172418       6.753843 
1 1 1 -1  21 19 o 8.8700  3.9359 -0.4698   33.191  0.0000    0.0000  -0.4698   33.191  ?       ?      8.8700  3.9359 ?              ?        
1 1 1 -1  21 20 o 11.484  3.0184 38.975    22.553  48.756    30.809  27.683    33.103  12.482  4.2863 10.486  4.2509 1.996262       6.036777 
1 1 1 -1  22 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  22 2  o 150.981 2.8091 5459.05   202.243 5459.05   202.243 0.0000    0.0000  150.981 2.8091 ?       ?      ?              ?        
1 1 1 -1  22 3  o 70.728  2.9683 1198.86   100.109 1198.86   100.109 0.0000    0.0000  70.728  2.9683 ?       ?      ?              ?        
1 1 1 -1  22 4  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  22 5  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  22 6  o 41.634  3.5006 417.051   69.498  417.051   69.498  0.0000    0.0000  41.634  3.5006 ?       ?      ?              ?        
1 1 1 -1  22 7  o 49.516  3.3033 589.893   77.998  589.893   77.998  0.0000    0.0000  49.516  3.3033 ?       ?      ?              ?        
1 1 1 -1  22 8  o 107.570 2.4757 2774.72   126.989 2774.72   126.989 0.0000    0.0000  107.570 2.4757 ?       ?      ?              ?        
1 1 1 -1  22 9  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  22 10 o 86.563  1.6617 1798.63   68.524  1696.11   96.358  1903.52   97.466  84.054  2.4041 89.072  2.2947 -5.018341      3.323442 
1 1 1 -1  22 11 o 89.642  2.3790 1930.56   101.693 0.0000    0.0000  1930.56   101.693 ?       ?      89.642  2.3790 ?              ?        
1 1 1 -1  22 12 o 57.999  2.3713 809.194   65.581  809.194   65.581  0.0000    0.0000  57.999  2.3713 ?       ?      ?              ?        
1 1 1 -1  22 13 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  22 14 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  22 15 f 81.112  2.4824 1601.28   96.014  0.0000    0.0000  1601.28   96.014  ?       ?      81.112  2.4824 ?              ?        
1 1 1 -1  22 16 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  22 17 o 16.753  4.0047 63.083    30.640  125.390   73.909  50.153    33.669  19.857  6.6404 13.649  4.4784 6.207829       8.009445 
1 1 1 -1  22 18 o 14.976  3.9824 61.129    43.593  1.3172    65.049  109.888   58.733  11.753  5.3370 18.199  5.9122 -6.445393      7.964827 
1 1 1 -1  22 19 o 8.5498  3.8054 1.2528    31.261  0.0000    0.0000  1.2528    31.261  ?       ?      8.5498  3.8054 ?              ?        
1 1 1 -1  23 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  23 2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  23 3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  23 4  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  23 5  o 61.109  2.1598 893.980   62.937  893.980   62.937  0.0000    0.0000  61.109  2.1598 ?       ?      ?              ?        
1 1 1 -1  23 6  o 118.889 2.5359 3390.59   143.766 3390.59   143.766 0.0000    0.0000  118.889 2.5359 ?       ?      ?              ?        
1 1 1 -1  23 7  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  23 8  o 104.421 1.7061 2610.68   84.850  2773.31   123.527 2465.40   116.751 107.493 2.4099 101.349 2.4158 6.144485       3.412284 
1 1 1 -1  23 9  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  23 10 o 17.499  3.8552 77.356    31.301  77.356    31.301  0.0000    0.0000  17.499  3.8552 ?       ?      ?              ?        
1 1 1 -1  23 11 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  23 12 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  23 13 o 85.529  2.4603 1771.35   100.340 1771.35   100.340 0.0000    0.0000  85.529  2.4603 ?       ?      ?              ?        
1 1 1 -1  23 14 o 51.870  3.2390 664.148   80.114  0.0000    0.0000  664.148   80.114  ?       ?      51.870  3.2390 ?              ?        
1 1 1 -1  23 15 o 68.149  2.3626 1135.24   76.778  0.0000    0.0000  1135.24   76.778  ?       ?      68.149  2.3626 ?              ?        
1 1 1 -1  23 16 o 64.121  2.5033 1018.45   76.539  1018.45   76.539  0.0000    0.0000  64.121  2.5033 ?       ?      ?              ?        
1 1 1 -1  23 17 o 35.518  2.6818 319.695   45.422  319.695   45.422  0.0000    0.0000  35.518  2.6818 ?       ?      ?              ?        
1 1 1 -1  23 18 o 20.362  2.8384 122.144   26.764  147.972   37.056  93.982    38.696  23.357  3.3271 17.366  4.5997 5.990335       5.676877 
1 1 1 -1  23 19 o 24.485  2.3934 171.832   27.944  173.811   39.684  169.886   39.355  24.632  3.3786 24.337  3.3911 0.2949295      4.786884 
1 1 1 -1  24 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  24 2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  24 3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  24 4  o 94.350  2.3061 2134.10   103.753 2134.10   103.753 0.0000    0.0000  94.350  2.3061 ?       ?      ?              ?        
1 1 1 -1  24 5  o 25.976  2.4725 161.952   30.626  161.952   30.626  0.0000    0.0000  25.976  2.4725 ?       ?      ?              ?        
1 1 1 -1  24 6  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  24 7  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  24 8  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  24 9  o 32.304  1.7173 252.450   25.948  243.720   40.484  258.536   33.804  31.797  2.6700 32.811  2.1606 -1.014137      3.434677 
1 1 1 -1  24 10 o 25.097  2.0106 147.329   23.614  193.921   37.160  115.771   30.583  28.327  2.7510 21.867  2.9330 6.459913       4.021238 
1 1 1 -1  24 11 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  24 12 o 70.053  1.6646 1181.51   55.448  1308.64   81.598  1072.44   75.579  73.548  2.3266 66.558  2.3813 6.990211       3.329250 
1 1 1 -1  24 13 o 57.914  2.4749 816.675   68.347  816.675   68.347  0.0000    0.0000  57.914  2.4749 ?       ?      ?              ?        
1 1 1 -1  24 14 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  24 15 o 9.4184  2.7223 8.8021    20.208  -7.0388   28.758  24.255    28.403  8.1502  3.6371 10.687  4.0516 -2.536476      5.444596 
1 1 1 -1  24 16 o 35.092  1.9262 312.484   32.172  300.972   46.287  323.245   44.749  34.389  2.8226 35.795  2.6217 -1.405224      3.852313 
1 1 1 -1  24 17 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  24 18 o 16.241  2.6445 80.246    22.997  132.671   33.158  31.659    31.921  21.832  3.1851 10.650  4.2224 11.18208       5.288992 
1 1 1 -1  25 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  25 2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  25 3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  25 4  o 36.589  2.1817 321.101   38.066  321.101   38.066  0.0000    0.0000  36.589  2.1817 ?       ?      ?              ?        
1 1 1 -1  25 5  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  25 6  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  25 7  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  25 8  o 46.317  1.5262 514.152   33.364  525.809   51.214  505.558   43.975  46.747  2.2975 45.887  2.0097 0.8600159      3.052459 
1 1 1 -1  25 9  o 26.340  2.2707 167.135   28.521  0.0000    0.0000  167.135   28.521  ?       ?      26.340  2.2707 ?              ?        
1 1 1 -1  25 10 o 32.368  2.1570 258.996   32.709  281.117   43.681  230.758   49.351  34.042  2.6908 30.693  3.3719 3.348953       4.313946 
1 1 1 -1  25 11 o 49.392  1.6682 584.558   39.064  659.933   59.148  526.242   52.025  52.178  2.3772 46.606  2.3410 5.572433       3.336358 
1 1 1 -1  25 12 o 44.953  1.7254 487.398   36.788  559.352   55.152  429.719   49.379  47.922  2.4135 41.984  2.4665 5.938251       3.450827 
1 1 1 -1  25 13 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  25 14 o 52.154  3.6972 704.254   91.949  0.0000    0.0000  704.254   91.949  ?       ?      52.154  3.6972 ?              ?        
1 1 1 -1  25 15 f 15.652  2.9124 68.196    22.715  93.095    33.260  46.431    31.096  18.338  3.9222 12.966  4.3064 5.372260       5.824831 
1 1 1 -1  25 16 o 11.947  2.9057 39.340    20.956  22.750    29.814  55.540    29.462  10.187  4.0675 13.707  4.1507 -3.519753      5.811394 
1 1 1 -1  25 17 o 15.189  2.8901 72.186    22.393  98.287    32.268  47.939    31.101  18.078  3.8606 12.301  4.3019 5.776341       5.780203 
1 1 1 -1  26 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  26 2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  26 3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  26 4  o 29.698  2.2355 211.925   31.657  211.925   31.657  0.0000    0.0000  29.698  2.2355 ?       ?      ?              ?        
1 1 1 -1  26 5  o 37.930  3.4045 349.663   61.577  349.663   61.577  0.0000    0.0000  37.930  3.4045 ?       ?      ?              ?        
1 1 1 -1  26 6  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  26 7  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  26 8  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  26 9  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  26 10 o 71.134  1.9851 1260.60   64.241  1322.12   80.917  1155.73   105.653 73.823  2.2986 68.445  3.2371 5.377609       3.970191 
1 1 1 -1  26 11 f 31.788  2.3210 246.229   35.182  0.0000    0.0000  246.229   35.182  ?       ?      31.788  2.3210 ?              ?        
1 1 1 -1  26 12 o 21.616  2.2420 115.838   22.785  125.119   35.818  109.530   29.530  22.264  3.3737 20.967  2.9535 1.297085       4.483930 
1 1 1 -1  26 13 o 18.412  2.7696 90.368    23.557  111.976   35.344  73.096    31.600  20.489  3.7559 16.335  4.0714 4.154669       5.539196 
1 1 1 -1  26 14 o 34.774  2.5644 304.962   42.523  0.0000    0.0000  304.962   42.523  ?       ?      34.774  2.5644 ?              ?        
1 1 1 -1  26 15 f 48.799  1.7609 607.677   40.925  647.868   59.534  571.671   56.350  50.339  2.4801 47.260  2.5004 3.078960       3.521838 
1 1 1 -1  26 16 o 19.522  2.6184 112.293   23.551  147.926   33.961  79.281    32.688  23.242  3.0642 15.803  4.2468 7.439485       5.236892 
1 1 1 -1  27 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  27 2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  27 3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  27 4  o 8.6936  3.2257 14.432    17.800  14.432    17.800  0.0000    0.0000  8.6936  3.2257 ?       ?      ?              ?        
1 1 1 -1  27 5  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  27 6  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  27 7  o 30.383  2.4874 223.949   36.038  223.949   36.038  0.0000    0.0000  30.383  2.4874 ?       ?      ?              ?        
1 1 1 -1  27 8  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  27 9  o 7.7847  2.0296 12.752    9.6519  -7.0592   22.144  17.398    10.724  7.1871  3.2006 8.3822  2.4965 -1.195133      4.059130 
1 1 1 -1  27 10 o 9.3253  2.4657 14.104    14.422  28.899    24.651  6.4045    17.784  11.040  3.8317 7.6109  3.1042 3.428705       4.931345 
1 1 1 -1  27 11 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  27 12 o 44.656  1.6708 494.934   35.437  493.433   52.421  496.198   48.090  44.513  2.4697 44.799  2.2511 -0.2861671     3.341684 
1 1 1 -1  27 13 o 28.203  1.9697 204.501   26.128  196.376   39.803  210.653   34.635  27.531  3.0319 28.876  2.5153 -1.344318      3.939435 
1 1 1 -1  27 14 o 18.356  3.5050 94.326    29.561  0.0000    0.0000  94.326    29.561  ?       ?      18.356  3.5050 ?              ?        
1 1 1 -1  27 15 o 30.323  2.3972 260.116   33.386  261.563   42.370  257.746   54.222  31.129  2.8544 29.518  3.8522 1.610472       4.794480 
1 1 1 -1  28 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  28 2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  28 3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  28 4  f 31.089  2.1090 233.454   31.265  233.454   31.265  0.0000    0.0000  31.089  2.1090 ?       ?      ?              ?        
1 1 1 -1  28 5  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  28 6  o 55.912  2.2020 758.163   58.709  758.163   58.709  0.0000    0.0000  55.912  2.2020 ?       ?      ?              ?        
1 1 1 -1  28 7  o 59.103  2.2329 849.529   62.930  849.529   62.930  0.0000    0.0000  59.103  2.2329 ?       ?      ?              ?        
1 1 1 -1  28 8  o 21.992  2.7997 119.518   29.360  119.518   29.360  0.0000    0.0000  21.992  2.7997 ?       ?      ?              ?        
1 1 1 -1  28 9  o 26.962  2.5660 179.626   32.991  179.626   32.991  0.0000    0.0000  26.962  2.5660 ?       ?      ?              ?        
1 1 1 -1  28 10 o 11.365  2.3277 36.094    13.791  17.792    24.911  44.182    16.560  9.6622  3.7602 13.068  2.7448 -3.406012      4.655417 
1 1 1 -1  28 11 o 12.701  4.1401 44.136    28.792  44.136    28.792  0.0000    0.0000  12.701  4.1401 ?       ?      ?              ?        
1 1 1 -1  28 12 f 21.307  2.2436 122.261   21.536  111.637   33.697  129.597   28.000  20.086  3.6527 22.529  2.6063 -2.442812      4.487257 
1 1 1 -1  28 13 o 25.108  2.0211 165.499   24.048  177.276   36.491  156.457   31.973  25.797  2.9664 24.419  2.7458 1.378004       4.042138 
1 1 1 -1  28 14 o 12.403  3.8653 47.860    25.325  0.0000    0.0000  47.860    25.325  ?       ?      12.403  3.8653 ?              ?        
1 1 1 -1  29 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  29 2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  29 3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  29 4  o 32.347  2.0516 253.914   31.646  253.914   31.646  0.0000    0.0000  32.347  2.0516 ?       ?      ?              ?        
1 1 1 -1  29 5  f 61.563  2.1244 922.416   62.363  922.416   62.363  0.0000    0.0000  61.563  2.1244 ?       ?      ?              ?        
1 1 1 -1  29 6  o 26.610  2.4439 173.991   31.011  173.991   31.011  0.0000    0.0000  26.610  2.4439 ?       ?      ?              ?        
1 1 1 -1  29 7  o 21.760  2.6864 117.644   27.875  117.644   27.875  0.0000    0.0000  21.760  2.6864 ?       ?      ?              ?        
1 1 1 -1  29 8  o 28.281  2.4901 198.684   33.581  198.684   33.581  0.0000    0.0000  28.281  2.4901 ?       ?      ?              ?        
1 1 1 -1  29 9  o 17.063  3.3990 77.877    26.684  77.877    26.684  0.0000    0.0000  17.063  3.3990 ?       ?      ?              ?        
1 1 1 -1  29 10 o 31.464  2.5468 250.909   38.210  250.909   38.210  0.0000    0.0000  31.464  2.5468 ?       ?      ?              ?        
1 1 1 -1  29 11 o 35.392  1.6856 320.284   27.897  310.768   43.437  326.964   36.394  34.704  2.6249 36.080  2.1154 -1.376793      3.371144 
1 1 1 -1  29 12 o 37.105  1.6620 351.895   29.245  387.631   44.299  324.290   38.934  38.699  2.4006 35.512  2.2992 3.186783       3.324021 
1 1 1 -1  30 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  30 2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  30 3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  30 4  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  30 5  o 11.823  3.1289 36.793    17.915  36.793    17.915  0.0000    0.0000  11.823  3.1289 ?       ?      ?              ?        
1 1 1 -1  30 6  o 28.327  2.3929 199.576   32.322  199.576   32.322  0.0000    0.0000  28.327  2.3929 ?       ?      ?              ?        
1 1 1 -1  30 7  o 23.401  2.5906 138.079   28.908  138.079   28.908  0.0000    0.0000  23.401  2.5906 ?       ?      ?              ?        
1 1 1 -1  30 8  o 26.414  2.5463 177.076   32.072  177.076   32.072  0.0000    0.0000  26.414  2.5463 ?       ?      ?              ?        
1 1 1 -1  30 9  o 16.284  3.6544 75.172    27.680  75.172    27.680  0.0000    0.0000  16.284  3.6544 ?       ?      ?              ?        
1 1 1 -1  30 10 o 23.932  2.8371 151.998   32.376  151.998   32.376  0.0000    0.0000  23.932  2.8371 ?       ?      ?              ?        
1 1 1 -1  30 11 o 10.519  2.4553 26.297    13.436  51.196    25.504  16.732    15.807  12.835  3.8562 8.2019  3.0405 4.633291       4.910657 
1 1 1 -1  31 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  31 2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  31 3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  31 4  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  31 5  o 28.416  2.1545 201.553   29.194  201.553   29.194  0.0000    0.0000  28.416  2.1545 ?       ?      ?              ?        
1 1 1 -1  31 6  o 10.366  4.0479 24.963    28.945  24.963    28.945  0.0000    0.0000  10.366  4.0479 ?       ?      ?              ?        
1 1 1 -1  31 7  o 18.474  2.8590 89.796    25.187  89.796    25.187  0.0000    0.0000  18.474  2.8590 ?       ?      ?              ?        
1 1 1 -1  31 8  o 28.796  2.4385 214.796   33.484  214.796   33.484  0.0000    0.0000  28.796  2.4385 ?       ?      ?              ?        
1 1 1 -1  31 9  o 4.6860  2.2785 -24.0863  16.172  -24.0863  16.172  0.0000    0.0000  4.6860  2.2785 ?       ?      ?              ?        
1 1 1 -1  32 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  32 2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  32 3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  32 4  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 -1  32 5  o 17.623  2.3860 80.342    20.050  80.342    20.050  0.0000    0.0000  17.623  2.3860 ?       ?      ?              ?        
1 1 1 -1  32 6  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   0  1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   0  2  o 49.500  1.9288 589.655   45.184  615.571   64.136  564.119   63.665  50.599  2.6752 48.402  2.7793 -0.000000      0.000000 
1 1 1 0   0  3  o 178.346 3.0830 7588.12   261.635 7219.59   362.784 7987.55   377.682 173.830 4.3830 182.862 4.3368 -0.000000      0.000000 
1 1 1 0   0  4  o 265.909 4.1568 16874.80  526.253 17516.08  757.549 16276.71  731.596 270.795 5.8729 261.024 5.8845 -0.000000      0.000000 
1 1 1 0   0  5  o 71.996  2.9510 1242.29   100.924 0.0000    0.0000  1242.29   100.924 71.996  2.9510 71.996  2.9510 -0.000000      0.000000 
1 1 1 0   0  6  o 49.038  2.0811 576.515   48.465  0.0000    0.0000  576.515   48.465  49.038  2.0811 49.038  2.0811 -0.000000      0.000000 
1 1 1 0   0  7  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   0  8  o 115.533 2.4691 3187.65   135.885 0.0000    0.0000  3187.65   135.885 115.533 2.4691 115.533 2.4691 -0.000000      0.000000 
1 1 1 0   0  9  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   0  10 o 258.626 4.0908 15967.17  504.213 0.0000    0.0000  15967.17  504.213 258.626 4.0908 258.626 4.0908 -0.000000      0.000000 
1 1 1 0   0  11 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   0  12 o 156.199 2.9055 5825.00   216.239 0.0000    0.0000  5825.00   216.239 156.199 2.9055 156.199 2.9055 -0.000000      0.000000 
1 1 1 0   0  13 o 50.167  2.3731 604.250   56.480  0.0000    0.0000  604.250   56.480  50.167  2.3731 50.167  2.3731 -0.000000      0.000000 
1 1 1 0   0  14 o 103.276 2.4614 2548.87   121.063 0.0000    0.0000  2548.87   121.063 103.276 2.4614 103.276 2.4614 -0.000000      0.000000 
1 1 1 0   0  15 o 50.266  2.4546 607.201   58.515  0.0000    0.0000  607.201   58.515  50.266  2.4546 50.266  2.4546 -0.000000      0.000000 
1 1 1 0   0  16 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   0  17 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   0  18 f 86.504  2.4399 1792.07   100.462 0.0000    0.0000  1792.07   100.462 86.504  2.4399 86.504  2.4399 -0.000000      0.000000 
1 1 1 0   0  19 o 18.221  5.2126 97.071    39.259  0.0000    0.0000  97.071    39.259  18.221  5.2126 18.221  5.2126 -0.000000      0.000000 
1 1 1 0   0  20 o 124.862 2.7183 3739.82   161.678 0.0000    0.0000  3739.82   161.678 124.862 2.7183 124.862 2.7183 -0.000000      0.000000 
1 1 1 0   0  21 o 42.315  3.5008 439.954   69.525  0.0000    0.0000  439.954   69.525  42.315  3.5008 42.315  3.5008 -0.000000      0.000000 
1 1 1 0   0  22 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   0  23 o 88.076  2.5947 1879.87   108.760 0.0000    0.0000  1879.87   108.760 88.076  2.5947 88.076  2.5947 -0.000000      0.000000 
1 1 1 0   0  24 o 6.9350  4.4639 4.0563    33.948  0.0000    0.0000  4.0563    33.948  6.9350  4.4639 6.9350  4.4639 -0.000000      0.000000 
1 1 1 0   0  25 o 8.5472  5.2331 24.094    40.778  0.0000    0.0000  24.094    40.778  8.5472  5.2331 8.5472  5.2331 -0.000000      0.000000 
1 1 1 0   1  1  o 622.888 12.682 92770.71  3766.91 92770.71  3766.91 0.0000    0.0000  622.888 12.682 ?       ?      ?              ?        
1 1 1 0   1  2  o 197.306 2.8298 9130.38   249.579 9723.43   443.732 8855.94   301.851 201.905 4.6088 192.707 3.2848 9.198181       5.659636 
1 1 1 0   1  3  o 169.563 2.5609 6785.18   194.678 7066.26   342.385 6650.90   236.656 172.123 4.1715 167.003 2.9718 5.120178       5.121801 
1 1 1 0   1  4  o 441.736 5.6160 46689.68  1116.55 46334.02  1925.53 46869.85  1370.49 440.344 9.1701 443.129 6.4858 -2.784424      11.23198 
1 1 1 0   1  5  o 168.768 2.4441 6854.37   170.858 6672.98   337.828 6916.71   198.055 167.234 4.2363 170.302 2.4388 -3.068848      4.888208 
1 1 1 0   1  6  o 116.946 2.4569 3262.16   137.009 3262.16   137.009 0.0000    0.0000  116.946 2.4569 ?       ?      ?              ?        
1 1 1 0   1  7  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   1  8  o 51.264  1.5071 626.809   36.840  627.579   52.039  626.036   52.160  51.295  2.1275 51.232  2.1351 0.6317139E-01  3.014110 
1 1 1 0   1  9  o 450.017 4.6801 48412.33  1004.23 47778.66  1410.57 49063.61  1430.03 447.032 6.6172 453.003 6.6201 -5.970734      9.360176 
1 1 1 0   1  10 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   1  11 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   1  12 o 62.984  1.6077 946.223   48.285  937.840   68.275  954.611   68.296  62.705  2.2834 63.263  2.2639 -0.5583687     3.215473 
1 1 1 0   1  13 o 103.588 1.7301 2560.07   85.459  2538.36   120.385 2582.12   121.334 103.146 2.4476 104.031 2.4459 -0.8854294     3.460222 
1 1 1 0   1  14 o 139.576 1.9526 4648.18   129.886 4870.54   186.344 4438.08   181.139 142.821 2.7362 136.330 2.7864 6.491699       3.905179 
1 1 1 0   1  15 o 310.470 3.3838 23120.82  500.951 23326.49  711.610 22918.77  705.335 311.839 4.7855 309.102 4.7853 2.737213       6.767622 
1 1 1 0   1  16 o 301.791 6.7146 22056.11  966.288 0.0000    0.0000  22056.11  966.288 ?       ?      301.791 6.7146 ?              ?        
1 1 1 0   1  17 o 57.882  1.7118 800.922   47.225  766.628   66.233  836.386   67.354  56.620  2.4532 59.145  2.3882 -2.524529      3.423645 
1 1 1 0   1  18 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   1  19 o 34.766  2.0255 290.477   33.575  284.406   47.317  296.633   47.650  34.398  2.8847 35.134  2.8442 -0.7355652     4.051011 
1 1 1 0   1  20 o 73.324  1.7496 1291.81   61.172  1281.33   86.307  1302.40   86.714  73.024  2.4786 73.624  2.4699 -0.6000137     3.499127 
1 1 1 0   1  21 o 71.851  2.0943 1257.90   69.362  1283.99   88.072  1215.28   112.558 72.984  2.5306 70.719  3.3378 2.264175       4.188639 
1 1 1 0   1  22 o 112.815 1.9247 3092.85   103.537 3073.57   146.031 3112.34   146.819 112.460 2.7231 113.169 2.7206 -0.7089005     3.849318 
1 1 1 0   1  23 o 54.158  1.9262 720.755   49.739  707.418   70.056  734.312   70.632  53.644  2.7387 54.672  2.7093 -1.027752      3.852355 
1 1 1 0   1  24 o 27.960  2.3853 201.182   31.686  219.693   44.827  182.696   44.796  29.347  3.2033 26.573  3.5352 2.773464       4.770583 
1 1 1 0   1  25 o 8.1447  3.7778 -16.3656  35.045  -16.3656  35.045  0.0000    0.0000  8.1447  3.7778 ?       ?      ?              ?        
1 1 1 0   2  0  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   2  1  f 365.359 3.8603 31740.31  671.454 29853.22  919.206 33899.21  983.176 353.754 5.4492 376.964 5.4695 -23.20990      7.720694 
1 1 1 0   2  2  o 323.881 3.9976 25009.82  534.906 25058.25  1069.56 24993.67  617.706 324.040 6.9219 323.722 4.0015 0.3181458      7.995294 
1 1 1 0   2  3  o 205.648 2.7871 10184.64  237.641 9888.41   468.889 10287.04  275.668 203.598 4.8296 207.698 2.7834 -4.099457      5.574279 
1 1 1 0   2  4  o 404.713 4.8888 39277.39  819.031 38760.86  1626.33 39452.90  948.026 402.783 8.4675 406.643 4.8891 -3.860138      9.777604 
1 1 1 0   2  5  o 323.774 4.0048 25070.72  535.943 24951.34  1068.90 25110.81  619.432 323.139 6.9369 324.410 4.0042 -1.270721      8.009642 
1 1 1 0   2  6  o 94.747  2.2556 2142.05   101.909 2147.09   144.155 2137.03   144.088 94.858  3.1869 94.636  3.1929 0.2226181      4.511258 
1 1 1 0   2  7  o 157.418 2.8784 5913.24   216.067 0.0000    0.0000  5913.24   216.067 ?       ?      157.418 2.8784 ?              ?        
1 1 1 0   2  8  o 162.438 2.9317 6295.26   227.085 6295.26   227.085 0.0000    0.0000  162.438 2.9317 ?       ?      ?              ?        
1 1 1 0   2  9  o 344.091 3.6693 28276.37  602.052 28242.64  850.471 28310.24  852.391 343.886 5.1864 344.296 5.1919 -0.4107056     7.338535 
1 1 1 0   2  10 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   2  11 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   2  12 o 112.281 2.4985 3007.27   133.770 3007.27   133.770 0.0000    0.0000  112.281 2.4985 ?       ?      ?              ?        
1 1 1 0   2  13 o 177.772 2.2233 7543.73   188.467 7516.04   265.701 7571.76   267.372 177.444 3.1401 178.100 3.1482 -0.6559601     4.446570 
1 1 1 0   2  14 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   2  15 o 116.668 1.8221 3251.01   101.363 3294.09   143.782 3208.45   142.919 117.438 2.5675 115.899 2.5860 1.538155       3.644114 
1 1 1 0   2  16 o 78.492  3.5976 1475.68   134.654 0.0000    0.0000  1475.68   134.654 ?       ?      78.492  3.5976 ?              ?        
1 1 1 0   2  17 o 60.551  1.6897 877.007   48.748  920.250   69.097  834.156   68.783  62.041  2.3356 59.060  2.4423 2.980946       3.379338 
1 1 1 0   2  18 o 166.019 2.1724 6615.29   171.965 6734.46   244.565 6498.75   241.849 167.501 3.0619 164.536 3.0825 2.964966       4.344772 
1 1 1 0   2  19 o 116.388 1.8637 3252.05   103.436 3258.79   146.177 3245.30   146.385 116.511 2.6311 116.267 2.6403 0.2440796      3.727452 
1 1 1 0   2  20 o 57.721  1.7938 800.966   49.327  755.748   69.293  847.422   70.235  56.059  2.5922 59.383  2.4803 -3.324234      3.587653 
1 1 1 0   2  21 o 75.524  2.1434 1403.28   74.176  1467.01   94.102  1298.72   120.543 78.005  2.5299 73.044  3.4608 4.961678       4.286877 
1 1 1 0   2  22 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   2  23 o 42.144  2.0626 438.603   41.447  429.893   58.225  447.551   59.012  41.714  2.9271 42.573  2.9069 -0.8583145     4.125294 
1 1 1 0   2  24 o 42.713  1.9830 458.758   40.387  460.237   56.929  457.259   57.303  42.793  2.7898 42.632  2.8188 0.1614799      3.965924 
1 1 1 0   2  25 o 31.325  4.0725 279.172   60.833  279.172   60.833  0.0000    0.0000  31.325  4.0725 ?       ?      ?              ?        
1 1 1 0   3  1  o 340.940 3.6197 27727.63  588.476 27540.31  829.198 27917.72  835.298 339.780 5.1177 342.101 5.1204 -2.320221      7.239473 
1 1 1 0   3  2  o 153.981 2.4069 5594.06   166.357 5832.22   291.948 5479.55   202.438 156.376 3.9152 151.587 2.8006 4.789673       4.813731 
1 1 1 0   3  3  o 168.416 2.4219 6789.60   168.802 6714.27   335.559 6815.12   195.314 167.776 4.1943 169.056 2.4228 -1.279709      4.843763 
1 1 1 0   3  4  o 527.071 6.3057 67790.09  1388.95 63517.07  2681.15 69357.46  1623.83 515.143 10.915 539.000 6.3179 -23.85638      12.61131 
1 1 1 0   3  5  o 246.141 3.3798 14465.16  374.112 14456.31  647.416 14469.59  458.392 246.035 5.5183 246.249 3.9038 -0.2140198     6.759506 
1 1 1 0   3  6  o 217.380 5.0233 11290.85  520.707 11290.85  520.707 0.0000    0.0000  217.380 5.0233 ?       ?      ?              ?        
1 1 1 0   3  7  o 112.065 1.7149 2995.31   91.628  2924.32   128.557 3068.60   130.631 110.715 2.4350 113.414 2.4154 -2.698891      3.429839 
1 1 1 0   3  8  o 166.311 2.1052 6599.04   166.956 6628.51   236.177 6569.60   236.047 166.682 2.9714 165.940 2.9831 0.7427521      4.210485 
1 1 1 0   3  9  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   3  10 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   3  11 o 265.977 4.1944 16868.67  531.414 17898.53  770.873 15936.04  733.579 273.699 5.9065 258.254 5.9569 15.44510       8.388718 
1 1 1 0   3  12 o 171.048 2.1666 6980.56   176.711 7060.77   250.851 6901.54   248.975 172.023 3.0581 170.072 3.0700 1.951187       4.333209 
1 1 1 0   3  13 o 286.042 4.4635 19558.20  608.817 0.0000    0.0000  19558.20  608.817 ?       ?      286.042 4.4635 ?              ?        
1 1 1 0   3  14 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   3  15 o 80.842  1.6874 1558.77   64.907  1708.29   93.504  1419.72   90.170  84.583  2.3183 77.102  2.4525 7.481239       3.374815 
1 1 1 0   3  16 o 131.399 2.3248 4097.02   137.749 4242.56   239.063 4024.69   168.541 133.050 3.7681 129.748 2.7241 3.301178       4.649616 
1 1 1 0   3  17 o 107.411 1.7871 2759.91   91.527  2760.02   128.728 2759.79   130.161 107.415 2.5132 107.407 2.5414 0.8422852E-02  3.574158 
1 1 1 0   3  18 o 136.945 2.7835 4497.01   181.768 4497.01   181.768 0.0000    0.0000  136.945 2.7835 ?       ?      ?              ?        
1 1 1 0   3  19 o 66.797  1.7415 1070.42   55.469  1076.81   78.234  1063.96   78.659  67.000  2.4487 66.594  2.4770 0.4056091      3.483087 
1 1 1 0   3  20 o 8.1161  3.7195 -22.2544  32.548  -22.2544  32.548  0.0000    0.0000  8.1161  3.7195 ?       ?      ?              ?        
1 1 1 0   3  21 o 58.724  2.5942 832.147   72.643  832.147   72.643  0.0000    0.0000  58.724  2.5942 ?       ?      ?              ?        
1 1 1 0   3  22 o 72.383  1.8387 1272.35   63.459  1280.44   89.351  1264.13   90.144  72.625  2.5800 72.141  2.6205 0.4843826      3.677419 
1 1 1 0   3  23 o 37.054  2.1505 341.099   37.742  293.746   52.796  390.591   53.975  34.330  3.2251 39.779  2.8455 -5.448383      4.300959 
1 1 1 0   3  24 o 32.137  2.2019 263.229   33.732  255.221   47.078  271.677   48.357  31.630  3.1214 32.644  3.1066 -1.013887      4.403821 
1 1 1 0   3  25 o 59.227  2.8676 1030.13   68.732  1076.11   80.721  908.895   131.071 64.567  2.6218 53.887  5.1008 10.68023       5.735178 
1 1 1 0   4  0  o 672.686 9.7135 107898.00 3112.71 103154.30 4289.41 113174.90 4524.02 657.103 13.689 688.270 13.784 -31.16693      19.42691 
1 1 1 0   4  1  o 59.725  1.3854 850.249   39.405  792.226   55.104  910.973   56.372  57.641  2.0048 61.810  1.9126 -4.169388      2.770801 
1 1 1 0   4  2  o 247.220 3.2099 14776.64  329.796 14175.77  646.350 14988.14  383.471 243.745 5.5610 250.694 3.2078 -6.949066      6.419836 
1 1 1 0   4  3  f 210.995 2.8080 10488.34  243.774 10878.83  494.619 10363.05  280.164 213.533 4.8576 208.458 2.8185 5.075760       5.616068 
1 1 1 0   4  4  o 199.841 2.7334 9616.12   226.536 9348.76   446.925 9708.55   262.797 197.924 4.7354 201.759 2.7315 -3.835754      5.466726 
1 1 1 0   4  5  o 334.563 4.1255 26717.23  658.166 0.0000    0.0000  26717.23  658.166 ?       ?      334.563 4.1255 ?              ?        
1 1 1 0   4  6  o 170.449 4.2434 6939.00   344.900 6939.00   344.900 0.0000    0.0000  170.449 4.2434 ?       ?      ?              ?        
1 1 1 0   4  7  o 133.701 2.6328 4264.85   167.857 0.0000    0.0000  4264.85   167.857 ?       ?      133.701 2.6328 ?              ?        
1 1 1 0   4  8  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   4  9  o 337.362 3.6017 27175.84  579.394 26975.76  815.923 27379.36  822.896 336.109 5.0908 338.614 5.0963 -2.504517      7.203407 
1 1 1 0   4  10 o 641.992 6.5560 98726.85  2006.92 99766.42  2854.71 97710.96  2822.01 645.331 9.2768 638.652 9.2664 6.679016       13.11204 
1 1 1 0   4  11 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   4  12 o 214.743 2.5179 10992.81  257.669 11522.88  371.594 10501.90  357.608 219.724 3.5466 209.762 3.5752 9.961868       5.035885 
1 1 1 0   4  13 o 61.951  1.6602 916.570   48.619  1081.54   70.115  763.777   67.477  67.329  2.1839 56.574  2.5013 10.75476       3.320491 
1 1 1 0   4  14 o 210.101 2.4915 10551.28  249.576 10787.09  355.996 10323.36  349.988 212.411 3.5147 207.792 3.5322 4.618713       4.982907 
1 1 1 0   4  15 o 91.170  1.6987 1985.10   73.848  2010.10   104.521 1960.19   104.354 91.744  2.3892 90.597  2.4155 1.147682       3.397485 
1 1 1 0   4  16 o 319.010 4.2617 24438.53  609.279 25078.87  1067.09 24128.80  742.146 321.358 6.9635 316.662 4.9149 4.696075       8.523312 
1 1 1 0   4  17 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   4  18 o 154.815 2.0971 5752.10   154.798 5672.94   216.966 5834.19   220.923 153.733 2.9597 155.898 2.9718 -2.165253      4.194186 
1 1 1 0   4  19 o 113.100 1.8570 3070.87   100.136 3007.79   140.123 3136.71   143.154 111.913 2.6257 114.286 2.6268 -2.372818      3.714082 
1 1 1 0   4  20 f 28.038  2.3414 190.187   31.301  188.749   43.901  191.675   44.642  27.932  3.2960 28.144  3.3264 -0.2118969     4.682792 
1 1 1 0   4  21 o 55.527  2.6665 744.875   70.604  744.875   70.604  0.0000    0.0000  55.527  2.6665 ?       ?      ?              ?        
1 1 1 0   4  22 o 61.850  1.8616 930.054   54.901  919.297   77.299  941.004   77.988  61.487  2.6364 62.212  2.6289 -0.7251358     3.723124 
1 1 1 0   4  23 o 22.912  2.7887 136.445   29.583  150.958   41.346  121.223   42.345  24.471  3.5432 21.352  4.3074 3.118662       5.577480 
1 1 1 0   4  24 o 24.194  2.5852 153.465   29.730  138.464   41.428  169.395   42.691  22.890  3.7954 25.498  3.5111 -2.608313      5.170416 
1 1 1 0   4  25 o 12.850  3.5075 50.931    31.260  63.428    34.314  -10.0525  75.801  14.293  4.5065 11.408  5.3760 2.885103       7.014963 
1 1 1 0   5  1  o 500.734 10.305 59947.71  2460.58 59947.71  2460.58 0.0000    0.0000  500.734 10.305 ?       ?      ?              ?        
1 1 1 0   5  2  o 167.664 2.5472 6652.12   191.893 6862.02   335.259 6549.85   234.017 169.605 4.1453 165.723 2.9613 3.881836       5.094426 
1 1 1 0   5  3  f 282.045 3.5651 19130.46  417.023 18690.45  823.683 19282.13  483.581 279.778 6.1740 284.312 3.5669 -4.533691      7.130279 
1 1 1 0   5  4  o 360.795 4.4033 31103.69  656.313 31106.30  1311.38 31102.81  758.085 360.608 7.6263 360.982 4.4040 -0.3745728     8.806546 
1 1 1 0   5  5  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   5  6  o 81.779  3.0443 1596.06   118.719 1596.06   118.719 0.0000    0.0000  81.779  3.0443 ?       ?      ?              ?        
1 1 1 0   5  7  o 187.746 3.2182 8411.36   288.113 0.0000    0.0000  8411.36   288.113 ?       ?      187.746 3.2182 ?              ?        
1 1 1 0   5  8  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   5  9  o 100.612 1.6714 2414.25   80.186  2392.56   113.127 2436.15   113.675 100.158 2.3686 101.066 2.3587 -0.9083099     3.342756 
1 1 1 0   5  10 o 255.644 2.8636 15590.69  349.017 15967.49  498.928 15229.61  488.407 258.668 4.0450 252.620 4.0545 6.047958       5.727145 
1 1 1 0   5  11 o 209.124 3.5017 10435.73  349.191 0.0000    0.0000  10435.73  349.191 ?       ?      209.124 3.5017 ?              ?        
1 1 1 0   5  12 o 169.658 2.1632 6850.53   174.735 7389.97   254.087 6366.52   240.683 175.980 3.0279 163.337 3.0901 12.64268       4.326317 
1 1 1 0   5  13 o 164.055 2.1213 6426.08   165.948 6406.22   233.997 6446.18   235.381 163.800 2.9958 164.310 3.0042 -0.5094147     4.242638 
1 1 1 0   5  14 o 99.684  1.7318 2370.95   82.231  2527.90   117.870 2222.14   114.775 102.898 2.4022 96.469  2.4950 6.428764       3.463511 
1 1 1 0   5  15 o 13.654  3.0308 43.379    22.856  25.165    33.339  59.531    31.396  11.810  4.4081 15.499  4.1607 -3.688902      6.061604 
1 1 1 0   5  16 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   5  17 o 183.598 3.2600 8086.12   285.407 0.0000    0.0000  8086.12   285.407 ?       ?      183.598 3.2600 ?              ?        
1 1 1 0   5  18 o 133.192 1.9523 4251.89   123.939 4101.50   172.325 4413.04   178.384 130.753 2.7638 135.630 2.7581 -4.876785      3.904641 
1 1 1 0   5  19 o 71.681  2.4631 1233.16   84.192  1233.16   84.192  0.0000    0.0000  71.681  2.4631 ?       ?      ?              ?        
1 1 1 0   5  20 o 69.791  1.7682 1171.44   58.839  1167.44   82.629  1175.56   83.805  69.673  2.4871 69.909  2.5140 -0.2351685     3.536306 
1 1 1 0   5  21 o 52.514  2.6848 666.828   67.231  666.828   67.231  0.0000    0.0000  52.514  2.6848 ?       ?      ?              ?        
1 1 1 0   5  22 o 45.768  2.0145 512.603   43.879  538.738   61.375  485.279   62.757  47.005  2.7382 44.531  2.9554 2.474453       4.028930 
1 1 1 0   5  23 o 17.369  3.1530 81.749    26.277  86.057    36.770  77.251    37.567  17.870  4.3548 16.869  4.5609 1.001402       6.306081 
1 1 1 0   5  24 o 11.210  3.1180 26.473    24.572  32.165    34.042  20.281    35.504  11.665  4.4324 10.756  4.3865 0.9085207      6.235963 
1 1 1 0   5  25 o 63.248  2.6509 1131.65   69.529  1139.34   81.558  1111.19   133.014 66.261  2.5813 60.235  4.6309 6.025730       5.301709 
1 1 1 0   6  0  o 616.318 9.1320 85438.74  2602.23 68079.63  3242.94 116826.50 4360.70 533.637 12.744 698.999 13.083 -165.3619      18.26394 
1 1 1 0   6  1  o 363.237 4.7119 31670.73  772.991 30995.95  1319.02 32023.70  953.971 360.181 7.6798 366.293 5.4617 -6.112549      9.423848 
1 1 1 0   6  2  o 419.439 5.0581 42130.38  878.029 41850.75  1746.72 42224.92  1015.68 418.277 8.7574 420.601 5.0641 -2.323853      10.11623 
1 1 1 0   6  3  o 46.998  1.6820 529.705   35.574  518.014   61.143  535.687   43.739  46.602  2.7515 47.395  1.9353 -0.7933311     3.363934 
1 1 1 0   6  4  f 403.831 4.8877 39080.03  815.934 38919.45  1626.58 39134.02  943.183 402.902 8.4663 404.760 4.8867 -1.858582      9.775414 
1 1 1 0   6  5  o 340.499 5.1443 27715.36  835.269 0.0000    0.0000  27715.36  835.269 ?       ?      340.499 5.1443 ?              ?        
1 1 1 0   6  6  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   6  7  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   6  8  o 449.770 4.6714 48358.00  1001.88 48132.33  1412.43 48586.54  1421.36 448.715 6.6011 450.825 6.6117 -2.110291      9.342860 
1 1 1 0   6  9  o 142.142 1.9335 4819.19   131.053 4802.38   184.846 4836.17   185.832 141.893 2.7319 142.391 2.7369 -0.4981232     3.867014 
1 1 1 0   6  10 o 289.349 3.1644 19982.59  436.589 19749.73  613.459 20221.57  621.478 287.641 4.4725 291.056 4.4778 -3.415314      6.328854 
1 1 1 0   6  11 o 64.309  2.3077 986.425   70.767  0.0000    0.0000  986.425   70.767  ?       ?      64.309  2.3077 ?              ?        
1 1 1 0   6  12 o 190.828 2.3235 8683.92   211.310 9081.39   303.881 8311.79   294.037 195.053 3.2671 186.603 3.3045 8.450165       4.646914 
1 1 1 0   6  13 o 136.477 1.9285 4445.16   125.463 4606.43   179.176 4290.02   175.737 138.906 2.7051 134.048 2.7493 4.858383       3.856944 
1 1 1 0   6  14 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   6  15 o 89.194  1.7044 1900.41   72.476  1852.82   102.279 1948.42   102.717 88.071  2.4354 90.318  2.3850 -2.246971      3.408726 
1 1 1 0   6  16 o 41.209  1.8768 408.053   36.475  483.779   52.096  335.231   51.087  44.987  2.4285 37.430  2.8623 7.557114       3.753652 
1 1 1 0   6  17 o 91.638  2.4263 2009.48   106.025 2009.48   106.025 0.0000    0.0000  91.638  2.4263 ?       ?      ?              ?        
1 1 1 0   6  18 o 46.321  1.8664 513.574   41.110  462.060   56.853  570.030   59.517  43.883  2.7169 48.758  2.5598 -4.875507      3.732858 
1 1 1 0   6  19 o 59.690  1.7596 856.011   50.052  875.276   70.080  835.952   71.511  60.385  2.4338 58.995  2.5420 1.390087       3.519212 
1 1 1 0   6  20 o 71.974  2.3482 1282.93   73.432  1185.26   132.268 1326.44   88.289  69.699  3.9797 74.249  2.4936 -4.549767      4.696381 
1 1 1 0   6  21 o 29.941  3.1654 218.225   45.193  218.225   45.193  0.0000    0.0000  29.941  3.1654 ?       ?      ?              ?        
1 1 1 0   6  22 o 73.800  2.6192 1327.42   92.171  1327.42   92.171  0.0000    0.0000  73.800  2.6192 ?       ?      ?              ?        
1 1 1 0   6  23 o 45.934  2.9411 597.090   54.205  661.245   64.272  439.053   100.875 51.758  2.6041 40.109  5.2743 11.64925       5.882130 
1 1 1 0   6  24 o 92.352  1.8628 2154.48   82.024  2146.49   114.977 2162.76   117.048 92.216  2.6147 92.487  2.6540 -0.2714157     3.725652 
1 1 1 0   6  25 o 20.027  4.1069 135.183   36.177  122.994   40.405  184.455   81.237  19.958  4.3669 20.096  6.9569 -0.1373100     8.213875 
1 1 1 0   7  1  o 797.149 9.9494 149302.30 3517.34 163767.41 6382.87 142994.09 4215.08 822.697 16.270 771.600 11.456 51.09778       19.89875 
1 1 1 0   7  2  o 276.271 3.4977 18274.01  400.159 18130.27  795.189 18322.75  463.064 275.433 6.0544 277.108 3.5044 -1.674347      6.995471 
1 1 1 0   7  3  o 158.506 2.4848 6044.21   177.628 5846.44   303.062 6147.71   219.230 156.489 4.0613 160.523 2.8640 -4.034378      4.969608 
1 1 1 0   7  4  o 178.416 3.0931 7596.67   263.151 0.0000    0.0000  7596.67   263.151 ?       ?      178.416 3.0931 ?              ?        
1 1 1 0   7  5  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   7  6  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   7  7  o 370.642 5.5447 32818.75  979.976 32818.75  979.976 0.0000    0.0000  370.642 5.5447 ?       ?      ?              ?        
1 1 1 0   7  8  o 576.974 5.9147 79689.19  1627.30 79788.11  2301.53 79590.30  2301.18 577.333 8.3600 576.614 8.3692 0.7186279      11.82935 
1 1 1 0   7  9  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   7  10 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   7  11 o 75.722  2.2661 1367.67   81.825  1367.67   81.825  0.0000    0.0000  75.722  2.2661 ?       ?      ?              ?        
1 1 1 0   7  12 o 110.965 2.4944 2938.13   131.988 2938.13   131.988 0.0000    0.0000  110.965 2.4944 ?       ?      ?              ?        
1 1 1 0   7  13 o 197.581 2.3837 9328.91   224.578 9281.78   316.176 9376.91   319.045 197.078 3.3644 198.084 3.3777 -1.005600      4.767405 
1 1 1 0   7  14 o 102.597 1.7542 2514.01   85.816  2544.73   121.173 2483.10   121.553 103.227 2.4617 101.967 2.4999 1.260101       3.508476 
1 1 1 0   7  15 o 163.638 2.1319 6400.52   166.302 6211.02   232.056 6600.62   238.447 161.149 3.0198 166.128 3.0100 -4.979034      4.263760 
1 1 1 0   7  16 o 90.056  1.7212 1939.99   73.848  2039.64   104.625 1841.05   104.249 92.367  2.3754 87.744  2.4916 4.623672       3.442452 
1 1 1 0   7  17 o 88.559  2.0688 1872.54   82.731  1855.69   101.592 1905.71   142.546 88.050  2.4196 89.068  3.3562 -1.018303      4.137503 
1 1 1 0   7  18 o 14.288  4.4826 49.154    33.997  49.154    33.997  0.0000    0.0000  14.288  4.4826 ?       ?      ?              ?        
1 1 1 0   7  19 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   7  20 o 25.260  3.8947 155.742   46.912  0.0000    0.0000  155.742   46.912  ?       ?      25.260  3.8947 ?              ?        
1 1 1 0   7  21 o 77.106  2.5180 1545.89   82.166  1676.28   98.744  1252.36   148.150 83.266  2.4869 70.946  4.3791 12.31977       5.036044 
1 1 1 0   7  22 o 32.932  2.3011 268.441   36.083  284.852   51.055  252.063   51.003  33.975  3.1513 31.889  3.3541 2.086721       4.602216 
1 1 1 0   7  23 o 33.132  2.2928 279.086   35.832  321.907   50.488  235.628   50.861  35.870  2.9517 30.394  3.5093 5.475332       4.585596 
1 1 1 0   7  24 o 47.414  1.9648 574.208   44.404  554.125   61.841  595.585   63.799  46.550  2.7859 48.277  2.7714 -1.727097      3.929604 
1 1 1 0   7  25 o 17.086  3.3238 97.127    28.102  106.987   39.470  86.990    40.022  18.184  4.5602 15.987  4.8368 2.196155       6.647549 
1 1 1 0   8  0  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   8  1  o 129.441 2.5457 3984.70   156.802 3658.53   215.075 4354.76   229.092 123.806 3.6431 135.077 3.5567 -11.27094      5.091367 
1 1 1 0   8  2  o 155.839 2.4392 5778.85   171.163 5850.22   296.399 5743.14   209.654 156.531 3.9710 155.146 2.8339 1.385010       4.878454 
1 1 1 0   8  3  o 261.105 3.5383 16235.08  415.005 16476.00  722.449 16116.43  507.004 262.437 5.7730 259.773 4.0929 2.663940       7.076691 
1 1 1 0   8  4  o 171.703 4.2487 7041.82   347.869 7041.82   347.869 0.0000    0.0000  171.703 4.2487 ?       ?      ?              ?        
1 1 1 0   8  5  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   8  6  o 691.016 14.181 115407.80 4672.86 0.0000    0.0000  115407.80 4672.86 ?       ?      691.016 14.181 ?              ?        
1 1 1 0   8  7  o 450.311 4.6747 48474.63  1003.81 48474.70  1418.90 48474.56  1420.30 450.312 6.6078 450.310 6.6144 0.1800537E-02  9.349484 
1 1 1 0   8  8  f 383.681 4.0376 35160.63  738.685 35510.70  1049.46 34816.88  1039.92 385.574 5.7079 381.788 5.7121 3.785797       8.075174 
1 1 1 0   8  9  o 36.688  1.6823 320.345   29.399  338.874   42.718  303.673   40.522  37.694  2.3766 35.683  2.3815 2.011433       3.364515 
1 1 1 0   8  10 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   8  11 o 261.364 2.9248 16294.74  364.312 17015.22  525.041 15625.77  505.921 266.930 4.1249 255.797 4.1477 11.13306       5.849620 
1 1 1 0   8  12 o 117.139 2.2307 3339.91   118.673 3059.63   196.466 3500.92   148.908 113.165 3.6408 121.113 2.5784 -7.948235      4.461319 
1 1 1 0   8  13 o 247.553 5.6137 14717.41  662.671 14717.41  662.671 0.0000    0.0000  247.553 5.6137 ?       ?      ?              ?        
1 1 1 0   8  14 o 90.314  2.4367 1948.05   104.940 0.0000    0.0000  1948.05   104.940 ?       ?      90.314  2.4367 ?              ?        
1 1 1 0   8  15 o 46.340  2.5754 513.265   56.909  0.0000    0.0000  513.265   56.909  ?       ?      46.340  2.5754 ?              ?        
1 1 1 0   8  16 o 41.874  2.5793 445.236   45.150  369.023   84.035  476.163   53.532  39.134  4.5033 44.615  2.5162 -5.481461      5.158606 
1 1 1 0   8  17 o 18.525  3.1051 85.215    27.247  108.822   40.113  64.992    37.127  20.872  4.1761 16.179  4.5964 4.692930       6.210251 
1 1 1 0   8  18 o 73.688  1.7430 1302.85   61.199  1314.06   85.117  1290.85   88.054  74.026  2.4113 73.350  2.5175 0.6755447      3.485987 
1 1 1 0   8  19 o 46.543  1.8967 522.968   41.848  457.123   59.052  589.395   59.313  43.564  2.8427 49.522  2.5117 -5.957989      3.793367 
1 1 1 0   8  20 o 72.298  2.5301 1259.73   87.225  0.0000    0.0000  1259.73   87.225  ?       ?      72.298  2.5301 ?              ?        
1 1 1 0   8  21 o 87.332  3.9109 1887.78   162.866 0.0000    0.0000  1887.78   162.866 ?       ?      87.332  3.9109 ?              ?        
1 1 1 0   8  22 o 83.484  1.8297 1703.16   72.760  1816.98   104.530 1596.18   101.340 86.224  2.5423 80.744  2.6320 5.479416       3.659355 
1 1 1 0   8  23 o 12.033  2.9045 29.931    22.916  -3.3303   32.390  63.271    32.428  8.8821  3.9172 15.184  4.2894 -6.301797      5.808951 
1 1 1 0   8  24 o 24.952  4.0387 204.081   41.255  197.986   88.585  205.770   46.619  22.252  7.2625 27.652  3.5355 -5.400200      8.077319 
1 1 1 0   8  25 o 24.312  2.6534 174.077   30.752  169.521   42.930  178.879   44.073  23.983  3.7537 24.640  3.7511 -0.6564198     5.306707 
1 1 1 0   9  1  o 289.206 4.4507 19982.04  613.780 19982.04  613.780 0.0000    0.0000  289.206 4.4507 ?       ?      ?              ?        
1 1 1 0   9  2  o 177.292 3.0838 7501.44   260.712 0.0000    0.0000  7501.44   260.712 ?       ?      177.292 3.0838 ?              ?        
1 1 1 0   9  3  o 122.567 1.7601 3583.66   102.866 3559.58   144.845 3608.16   146.111 122.151 2.4867 122.982 2.4915 -0.8306503     3.520113 
1 1 1 0   9  4  o 339.267 3.6145 27497.75  584.730 27765.37  830.130 27234.22  823.771 340.906 5.1066 337.628 5.1167 3.277832       7.228929 
1 1 1 0   9  5  o 18.647  2.3782 82.932    21.146  0.0000    0.0000  82.932    21.146  ?       ?      18.647  2.3782 ?              ?        
1 1 1 0   9  6  o 267.439 4.1884 17071.09  534.139 17071.09  534.139 0.0000    0.0000  267.439 4.1884 ?       ?      ?              ?        
1 1 1 0   9  7  o 322.748 4.9008 24869.42  754.237 24869.42  754.237 0.0000    0.0000  322.748 4.9008 ?       ?      ?              ?        
1 1 1 0   9  8  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   9  9  o 255.488 2.8641 15573.64  348.865 15963.96  498.488 15198.95  488.406 258.625 4.0421 252.351 4.0588 6.273895       5.728170 
1 1 1 0   9  10 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   9  11 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   9  12 o 106.339 3.4447 2702.12   174.674 0.0000    0.0000  2702.12   174.674 ?       ?      106.339 3.4447 ?              ?        
1 1 1 0   9  13 o 345.047 5.2452 28583.74  863.016 0.0000    0.0000  28583.74  863.016 ?       ?      345.047 5.2452 ?              ?        
1 1 1 0   9  14 o 113.649 2.5568 3085.84   138.560 0.0000    0.0000  3085.84   138.560 ?       ?      113.649 2.5568 ?              ?        
1 1 1 0   9  15 o 42.453  4.0604 432.682   82.196  432.682   82.196  0.0000    0.0000  42.453  4.0604 ?       ?      ?              ?        
1 1 1 0   9  16 o 99.418  1.7499 2360.68   82.875  2224.16   114.629 2510.19   119.957 96.409  2.4934 102.426 2.4560 -6.017197      3.499878 
1 1 1 0   9  17 o 28.239  2.5110 196.523   32.480  210.530   41.508  174.400   52.165  29.612  2.9396 26.866  4.0718 2.745895       5.022024 
1 1 1 0   9  18 o 100.753 1.7883 2435.86   85.896  2388.69   119.922 2485.56   123.091 99.754  2.5211 101.752 2.5369 -1.998268      3.576543 
1 1 1 0   9  19 o 25.137  2.5032 153.474   29.951  161.843   42.011  144.823   42.712  25.851  3.4081 24.424  3.6674 1.426947       5.006484 
1 1 1 0   9  20 o 98.228  2.5797 2328.83   120.832 0.0000    0.0000  2328.83   120.832 ?       ?      98.228  2.5797 ?              ?        
1 1 1 0   9  21 o 73.558  2.5351 1425.10   78.973  1565.41   95.448  1120.59   140.613 80.341  2.4915 66.776  4.4159 13.56435       5.070291 
1 1 1 0   9  22 f 13.398  3.2392 44.198    25.285  32.551    36.354  55.114    35.192  12.285  4.5997 14.511  4.5621 -2.225537      6.478441 
1 1 1 0   9  23 f 40.602  1.9862 413.996   38.322  461.942   55.331  369.793   53.127  42.936  2.7025 38.267  2.9114 4.669197       3.972396 
1 1 1 0   9  24 o 15.363  4.8559 74.355    39.823  0.0000    0.0000  74.355    39.823  ?       ?      15.363  4.8559 ?              ?        
1 1 1 0   10 0  o 186.089 3.1769 8260.15   281.906 8260.15   281.906 0.0000    0.0000  186.089 3.1769 ?       ?      ?              ?        
1 1 1 0   10 1  o 176.663 3.0525 7447.20   257.147 7447.20   257.147 0.0000    0.0000  176.663 3.0525 ?       ?      ?              ?        
1 1 1 0   10 2  o 215.954 3.5209 11130.15  362.576 11130.15  362.576 0.0000    0.0000  215.954 3.5209 ?       ?      ?              ?        
1 1 1 0   10 3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   10 4  o 199.610 2.3658 9498.18   225.068 9922.75   323.474 9099.75   313.356 203.931 3.3264 195.289 3.3649 8.641846       4.731570 
1 1 1 0   10 5  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   10 6  o 428.846 4.4654 43947.08  913.149 44050.19  1292.24 43844.25  1290.54 429.349 6.3118 428.343 6.3183 1.005768       8.930777 
1 1 1 0   10 7  o 172.918 2.1563 7131.96   177.788 7054.33   249.829 7211.61   253.063 171.965 3.0466 173.871 3.0522 -1.906235      4.312564 
1 1 1 0   10 8  o 378.669 4.0027 34246.96  722.698 34823.17  1030.25 33688.76  1014.04 381.804 5.6588 375.533 5.6627 6.270905       8.005487 
1 1 1 0   10 9  o 53.979  1.5683 696.578   40.097  800.289   57.299  597.049   56.132  57.927  2.0744 50.031  2.3528 7.895542       3.136678 
1 1 1 0   10 10 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   10 11 o 47.493  1.6689 538.273   37.792  540.124   53.106  536.374   53.793  47.576  2.3408 47.410  2.3794 0.1661186      3.337852 
1 1 1 0   10 12 o 76.108  3.2047 1384.22   116.307 0.0000    0.0000  1384.22   116.307 ?       ?      76.108  3.2047 ?              ?        
1 1 1 0   10 13 o 172.665 2.1871 7126.50   180.067 7082.19   253.153 7171.87   256.182 172.123 3.0843 173.207 3.1017 -1.083786      4.374215 
1 1 1 0   10 14 o 114.786 1.8066 3146.00   98.843  3039.20   137.546 3260.04   142.136 112.773 2.5578 116.799 2.5520 -4.026085      3.613164 
1 1 1 0   10 15 o 129.996 2.7042 4043.20   167.631 0.0000    0.0000  4043.20   167.631 ?       ?      129.996 2.7042 ?              ?        
1 1 1 0   10 16 o 40.290  1.8241 387.947   34.970  353.610   48.380  425.514   50.605  38.423  2.6405 42.158  2.5173 -3.734650      3.648180 
1 1 1 0   10 17 o 39.572  2.3968 401.139   41.890  459.789   52.894  302.460   68.609  43.788  2.5332 35.356  4.0695 8.432598       4.793525 
1 1 1 0   10 18 o 106.057 1.8125 2702.83   91.642  2738.97   128.792 2665.76   130.427 106.786 2.5293 105.328 2.5968 1.457817       3.625005 
1 1 1 0   10 19 o 41.643  2.7131 417.951   53.875  417.951   53.875  0.0000    0.0000  41.643  2.7131 ?       ?      ?              ?        
1 1 1 0   10 20 o 93.924  2.1191 2115.20   91.228  2240.52   153.458 2046.70   113.452 95.829  3.3582 92.018  2.5856 3.811287       4.238272 
1 1 1 0   10 21 o 13.422  3.3284 39.633    27.096  59.452    39.506  22.027    37.235  15.250  4.8383 11.595  4.5719 3.655096       6.656737 
1 1 1 0   10 22 o 31.577  2.2314 249.369   33.593  244.535   47.561  254.180   47.454  31.255  3.1912 31.899  3.1197 -0.6440830     4.462786 
1 1 1 0   10 23 o 26.611  2.4644 185.390   31.180  199.014   43.891  171.511   44.301  27.707  3.3221 25.516  3.6411 2.191072       4.928877 
1 1 1 0   10 24 o 16.742  4.6454 88.720    38.392  0.0000    0.0000  88.720    38.392  ?       ?      16.742  4.6454 ?              ?        
1 1 1 0   11 1  o 395.632 5.8636 37406.60  1106.21 37406.60  1106.21 0.0000    0.0000  395.632 5.8636 ?       ?      ?              ?        
1 1 1 0   11 2  o 288.331 3.1570 19818.44  433.711 20892.17  626.211 18828.54  601.270 295.828 4.4391 280.834 4.4899 14.99414       6.313909 
1 1 1 0   11 3  o 292.064 3.1802 20355.13  442.809 20905.32  633.304 19828.87  619.381 295.925 4.4880 288.204 4.5069 7.721069       6.360337 
1 1 1 0   11 4  o 223.695 2.5726 11938.67  274.398 12127.44  390.141 11753.88  386.007 225.445 3.6291 221.945 3.6473 3.500153       5.145196 
1 1 1 0   11 5  o 281.643 3.0830 18931.46  414.037 19152.16  588.165 18714.66  582.944 283.270 4.3543 280.015 4.3658 3.254974       6.166026 
1 1 1 0   11 6  o 415.570 4.3375 41256.78  859.484 40803.96  1207.60 41721.64  1223.54 413.261 6.1280 417.880 6.1402 -4.619598      8.674955 
1 1 1 0   11 7  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   11 8  o 297.030 3.2340 21053.52  457.923 21709.63  656.700 20432.55  638.871 301.532 4.5672 292.527 4.5800 9.004578       6.468060 
1 1 1 0   11 9  o 91.585  2.3220 2000.78   101.408 0.0000    0.0000  2000.78   101.408 ?       ?      91.585  2.3220 ?              ?        
1 1 1 0   11 10 o 243.319 3.9075 14143.57  453.370 0.0000    0.0000  14143.57  453.370 ?       ?      243.319 3.9075 ?              ?        
1 1 1 0   11 11 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   11 12 o 224.401 3.6902 12047.30  394.872 12047.30  394.872 0.0000    0.0000  224.401 3.6902 ?       ?      ?              ?        
1 1 1 0   11 13 o 90.651  1.6874 1962.63   72.938  1950.85   102.646 1974.63   103.663 90.377  2.3818 90.925  2.3909 -0.5485229     3.374781 
1 1 1 0   11 14 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   11 15 f 87.755  2.4169 1841.98   101.137 0.0000    0.0000  1841.98   101.137 ?       ?      87.755  2.4169 ?              ?        
1 1 1 0   11 16 o 71.024  1.6878 1208.86   57.111  1244.54   79.946  1171.68   81.615  72.103  2.3252 69.946  2.4470 2.157562       3.375535 
1 1 1 0   11 17 o 35.915  2.5265 344.939   38.629  421.435   48.863  217.460   63.078  41.918  2.4445 29.911  4.4224 12.00698       5.053051 
1 1 1 0   11 18 o 104.185 1.8025 2607.81   89.519  2563.15   124.577 2655.49   128.722 103.270 2.5298 105.101 2.5684 -1.830818      3.605080 
1 1 1 0   11 19 o 37.169  2.0112 333.299   35.612  323.952   49.075  343.697   51.758  36.625  2.8100 37.713  2.8781 -1.087849      4.022346 
1 1 1 0   11 20 o 108.329 1.8829 2842.75   97.226  2949.74   139.357 2741.28   135.713 110.323 2.6490 106.335 2.6765 3.987579       3.765723 
1 1 1 0   11 21 o 40.057  2.9870 394.761   57.056  0.0000    0.0000  394.761   57.056  ?       ?      40.057  2.9870 ?              ?        
1 1 1 0   11 22 o 43.035  1.9366 460.113   39.724  477.672   56.547  443.005   55.817  43.867  2.7033 42.202  2.7737 1.665760       3.873105 
1 1 1 0   11 23 o 40.141  2.0255 413.468   38.663  424.741   53.286  400.936   56.183  40.842  2.7361 39.440  2.9874 1.401463       4.050964 
1 1 1 0   11 24 o 32.100  2.7455 307.444   39.675  254.406   62.425  343.386   51.389  28.563  4.5833 35.637  3.0240 -7.074272      5.491035 
1 1 1 0   12 0  o 589.804 8.7066 83128.72  2448.72 83128.72  2448.72 0.0000    0.0000  589.804 8.7066 ?       ?      ?              ?        
1 1 1 0   12 1  o 398.141 5.8975 37872.45  1119.65 37872.45  1119.65 0.0000    0.0000  398.141 5.8975 ?       ?      ?              ?        
1 1 1 0   12 2  o 359.896 4.7528 31096.14  763.752 31346.83  931.302 30581.26  1334.69 362.289 5.3908 357.504 7.8292 4.785187       9.505633 
1 1 1 0   12 3  o 250.297 2.7998 14944.22  334.099 15356.69  477.640 14549.08  467.497 253.678 3.9485 246.916 3.9705 6.761749       5.599651 
1 1 1 0   12 4  o 253.675 2.8311 15346.36  342.340 15872.74  491.185 14849.14  477.392 257.903 3.9940 249.447 4.0134 8.455444       5.662117 
1 1 1 0   12 5  o 63.887  1.4876 971.984   45.255  1047.34   65.246  902.116   62.824  66.270  2.0647 61.504  2.1421 4.766479       2.975169 
1 1 1 0   12 6  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   12 7  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   12 8  o 30.127  2.4425 216.512   35.089  0.0000    0.0000  216.512   35.089  ?       ?      30.127  2.4425 ?              ?        
1 1 1 0   12 9  o 157.896 2.0573 5944.30   154.784 6274.59   222.396 5634.01   215.559 162.148 2.8763 153.644 2.9422 8.503143       4.114542 
1 1 1 0   12 10 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   12 11 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   12 12 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   12 13 o 179.166 2.2394 7680.57   191.321 7683.00   269.551 7678.11   271.597 179.197 3.1545 179.135 3.1795 0.6207275E-01  4.478862 
1 1 1 0   12 14 o 57.259  1.6690 783.960   45.554  794.179   63.838  773.358   65.023  57.642  2.3225 56.876  2.3975 0.7652969      3.337995 
1 1 1 0   12 15 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   12 16 o 55.923  2.4613 749.495   65.635  0.0000    0.0000  749.495   65.635  ?       ?      55.923  2.4613 ?              ?        
1 1 1 0   12 17 o 70.139  2.3681 1180.18   79.202  1180.18   79.202  0.0000    0.0000  70.139  2.3681 ?       ?      ?              ?        
1 1 1 0   12 18 o 144.827 2.0388 5053.77   140.740 4893.26   195.727 5225.60   202.520 142.449 2.8814 147.205 2.8851 -4.755844      4.077563 
1 1 1 0   12 19 o 7.8729  2.5624 -23.8137  21.752  -30.8377  28.254  -13.5923  34.083  6.9432  3.2752 8.8027  3.9416 -1.859520      5.124752 
1 1 1 0   12 20 o 72.194  1.7845 1264.40   61.407  1306.95   86.883  1221.93   86.801  73.428  2.4814 70.960  2.5653 2.468567       3.569008 
1 1 1 0   12 21 o 53.122  1.8850 692.709   47.733  713.570   67.604  671.971   67.405  53.940  2.6283 52.303  2.7026 1.637608       3.769916 
1 1 1 0   12 22 f 24.778  2.5387 159.597   29.763  169.781   40.680  147.866   43.661  25.778  3.3094 23.777  3.8507 2.000660       5.077415 
1 1 1 0   12 23 o 14.845  3.3143 66.863    26.428  75.079    37.156  58.451    37.597  15.728  4.6379 13.961  4.7358 1.767241       6.628523 
1 1 1 0   12 24 o 14.538  3.4343 75.624    29.434  51.920    43.112  96.320    40.283  12.396  4.9094 16.681  4.8036 -4.284987      6.868592 
1 1 1 0   13 1  o 151.995 2.7800 5510.60   201.490 5510.60   201.490 0.0000    0.0000  151.995 2.7800 ?       ?      ?              ?        
1 1 1 0   13 2  o 287.307 4.4232 19702.16  605.987 19702.16  605.987 0.0000    0.0000  287.307 4.4232 ?       ?      ?              ?        
1 1 1 0   13 3  o 145.277 1.9318 5024.49   133.641 5410.15   193.352 4671.72   184.923 150.606 2.6923 139.949 2.7710 10.65665       3.863564 
1 1 1 0   13 4  o 223.254 2.5662 11890.14  273.157 12143.83  389.311 11644.15  383.363 225.600 3.6189 220.908 3.6393 4.691071       5.132331 
1 1 1 0   13 5  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   13 6  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   13 7  o 151.569 2.4992 5626.21   170.542 5958.94   212.669 5026.77   285.453 158.040 2.8220 145.099 4.1256 12.94099       4.998441 
1 1 1 0   13 8  o 51.472  1.5534 632.844   37.898  724.517   54.305  545.806   52.915  55.112  2.0664 47.831  2.3200 7.280457       3.106798 
1 1 1 0   13 9  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   13 10 o 434.659 6.4511 45456.17  1337.10 0.0000    0.0000  45456.17  1337.10 ?       ?      434.659 6.4511 ?              ?        
1 1 1 0   13 11 o 136.797 1.9183 4470.59   125.126 4541.72   177.130 4399.73   176.779 137.885 2.6940 135.709 2.7317 2.176178       3.836654 
1 1 1 0   13 12 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   13 13 o 121.642 2.6108 3537.81   151.440 0.0000    0.0000  3537.81   151.440 ?       ?      121.642 2.6108 ?              ?        
1 1 1 0   13 14 o 62.504  1.6413 934.147   48.901  930.870   68.204  937.613   70.150  62.394  2.2924 62.615  2.3495 -0.2210121     3.282531 
1 1 1 0   13 15 o 87.501  2.4147 1833.33   100.752 0.0000    0.0000  1833.33   100.752 ?       ?      87.501  2.4147 ?              ?        
1 1 1 0   13 16 o 34.122  1.9286 279.028   31.348  266.309   43.167  293.222   45.600  33.302  2.7183 34.943  2.7367 -1.640591      3.857267 
1 1 1 0   13 17 o 54.740  2.4075 719.472   62.842  719.472   62.842  0.0000    0.0000  54.740  2.4075 ?       ?      ?              ?        
1 1 1 0   13 18 o 67.605  2.5240 1100.40   81.368  0.0000    0.0000  1100.40   81.368  ?       ?      67.605  2.5240 ?              ?        
1 1 1 0   13 19 o 97.172  1.8086 2283.20   83.762  2371.07   118.715 2196.09   118.201 99.057  2.5133 95.286  2.6014 3.770325       3.617164 
1 1 1 0   13 20 f 62.411  2.5714 948.184   76.528  0.0000    0.0000  948.184   76.528  ?       ?      62.411  2.5714 ?              ?        
1 1 1 0   13 21 o 61.233  1.8159 922.734   53.005  921.938   75.956  923.491   74.003  61.181  2.6035 61.286  2.5323 -0.1044388     3.631898 
1 1 1 0   13 22 o 30.337  2.1660 235.884   31.226  246.237   43.138  224.488   45.257  31.141  2.9050 29.533  3.2137 1.608006       4.332098 
1 1 1 0   13 23 o 23.130  2.8742 155.857   30.359  192.315   43.066  119.845   42.802  26.572  3.3989 19.688  4.6358 6.883224       5.748302 
1 1 1 0   14 0  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   14 1  o 431.751 6.3698 44549.53  1311.41 44549.53  1311.41 0.0000    0.0000  431.751 6.3698 ?       ?      ?              ?        
1 1 1 0   14 2  o 175.078 3.0445 7312.30   254.176 7312.30   254.176 0.0000    0.0000  175.078 3.0445 ?       ?      ?              ?        
1 1 1 0   14 3  o 140.693 1.8930 4720.04   126.956 4895.17   181.227 4551.27   177.904 143.256 2.6530 138.131 2.7009 5.124725       3.785917 
1 1 1 0   14 4  o 495.727 5.1178 58799.75  1209.77 58549.06  1705.10 59053.87  1716.71 494.665 7.2286 496.789 7.2467 -2.123505      10.23564 
1 1 1 0   14 5  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   14 6  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   14 7  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   14 8  o 79.324  1.5777 1501.35   59.676  1492.00   83.959  1510.89   84.836  79.074  2.2266 79.573  2.2358 -0.4988403     3.155420 
1 1 1 0   14 9  o 226.492 2.6138 12266.41  282.293 12293.99  398.835 12238.72  399.612 226.748 3.6886 226.235 3.7042 0.5130005      5.227557 
1 1 1 0   14 10 o 247.780 2.8045 14694.98  331.337 14514.53  465.262 14880.66  471.974 246.237 3.9624 249.322 3.9699 -3.084488      5.608984 
1 1 1 0   14 11 o 117.311 2.5208 3287.46   141.015 3287.46   141.015 0.0000    0.0000  117.311 2.5208 ?       ?      ?              ?        
1 1 1 0   14 12 o 66.172  2.2586 1046.00   71.269  1046.00   71.269  0.0000    0.0000  66.172  2.2586 ?       ?      ?              ?        
1 1 1 0   14 13 o 75.734  1.6339 1370.80   58.988  1358.71   82.257  1383.60   84.638  75.392  2.2881 76.076  2.3331 -0.6833344     3.267823 
1 1 1 0   14 14 o 33.973  1.8486 276.304   29.926  273.962   41.457  278.853   43.242  33.825  2.5703 34.120  2.6578 -0.2955284     3.697294 
1 1 1 0   14 15 o 121.150 1.8584 3519.77   107.353 3487.54   150.654 3553.03   153.014 120.589 2.6199 121.711 2.6364 -1.122536      3.716841 
1 1 1 0   14 16 o 29.737  2.0182 213.448   28.517  227.656   39.672  198.258   41.019  30.778  2.7031 28.696  2.9977 2.082066       4.036469 
1 1 1 0   14 17 o 56.806  2.3944 775.335   64.861  775.335   64.861  0.0000    0.0000  56.806  2.3944 ?       ?      ?              ?        
1 1 1 0   14 18 o 72.581  1.7325 1268.95   59.943  1255.04   83.492  1283.75   86.112  72.178  2.4258 72.984  2.4743 -0.8056946     3.465086 
1 1 1 0   14 19 o 27.759  2.3124 188.536   30.298  155.013   41.837  225.508   43.936  25.114  3.4935 30.404  3.0305 -5.289623      4.624786 
1 1 1 0   14 20 o 23.279  2.6176 137.575   28.058  112.827   38.859  164.529   40.555  20.813  4.0613 25.745  3.3034 -4.932610      5.235132 
1 1 1 0   14 21 o 16.849  3.1569 79.140    26.052  90.916    35.254  64.973    38.669  18.332  4.1318 15.365  4.7743 2.966877       6.313900 
1 1 1 0   14 22 o 17.072  3.0325 86.767    25.849  114.322   35.121  54.201    38.182  20.405  3.7475 13.738  4.7687 6.667672       6.064989 
1 1 1 0   14 23 o 38.617  2.0171 397.441   37.076  394.601   50.896  400.651   54.119  38.593  2.7657 38.641  2.9371 -0.4834366E-01 4.034282 
1 1 1 0   15 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   15 2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   15 3  f 156.724 2.8689 5860.05   214.405 0.0000    0.0000  5860.05   214.405 ?       ?      156.724 2.8689 ?              ?        
1 1 1 0   15 4  o 357.671 3.7940 30564.03  646.967 31295.60  924.862 29863.01  905.350 361.862 5.3599 353.480 5.3712 8.381165       7.587986 
1 1 1 0   15 5  f 114.375 1.7439 3107.79   94.729  3527.94   138.528 2738.75   129.829 121.607 2.3889 107.142 2.5412 14.46564       3.487731 
1 1 1 0   15 6  o 212.806 2.4859 10813.39  252.245 10689.44  354.400 10940.65  359.104 211.571 3.5128 214.042 3.5184 -2.471115      4.971798 
1 1 1 0   15 7  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   15 8  o 108.467 1.7193 2808.85   88.905  2891.19   126.045 2727.33   125.419 110.051 2.4019 106.883 2.4608 3.167473       3.438658 
1 1 1 0   15 9  o 151.367 2.0089 5473.10   144.991 5405.82   203.482 5542.50   206.652 150.422 2.8368 152.311 2.8453 -1.888840      4.017866 
1 1 1 0   15 10 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   15 11 o 39.435  2.5190 371.616   47.368  0.0000    0.0000  371.616   47.368  ?       ?      39.435  2.5190 ?              ?        
1 1 1 0   15 12 o 97.779  2.1363 2302.08   92.365  2324.45   111.731 2253.79   164.153 98.611  2.3761 96.947  3.5509 1.664268       4.272545 
1 1 1 0   15 13 o 73.291  1.6368 1285.88   57.154  1338.37   80.430  1232.33   81.232  74.809  2.2546 71.773  2.3735 3.036545       3.273644 
1 1 1 0   15 14 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   15 15 o 33.079  1.9544 264.427   30.634  291.406   42.687  235.777   43.988  34.846  2.5690 31.312  2.9461 3.534157       3.908818 
1 1 1 0   15 16 o 13.164  3.0179 38.022    22.600  19.357    30.794  59.814    33.273  10.884  4.1960 15.444  4.3387 -4.559313      6.035798 
1 1 1 0   15 17 o 22.630  3.4105 124.282   36.804  124.282   36.804  0.0000    0.0000  22.630  3.4105 ?       ?      ?              ?        
1 1 1 0   15 18 o 41.893  1.9063 424.462   38.026  419.114   52.232  430.494   55.467  41.627  2.6313 42.159  2.7591 -0.5315552     3.812653 
1 1 1 0   15 19 o 49.671  2.7435 639.585   54.211  567.173   109.665 663.002   62.364  47.103  4.8825 52.239  2.5035 -5.136818      5.486936 
1 1 1 0   15 20 o 10.353  2.8786 7.6613    22.963  -20.5509  31.303  40.530    33.787  7.8291  3.6098 12.877  4.4850 -5.048254      5.757233 
1 1 1 0   15 21 o 45.965  1.8136 527.455   39.705  538.074   55.220  516.089   57.132  46.503  2.4902 45.428  2.6374 1.075237       3.627263 
1 1 1 0   15 22 f 17.399  3.0087 85.887    24.683  66.078    31.880  115.531   39.000  14.917  4.2667 19.881  4.2430 -4.963667      6.017337 
1 1 1 0   15 23 o 44.038  1.9761 525.369   41.397  539.190   57.253  510.228   59.926  44.863  2.6763 43.214  2.9081 1.649067       3.952142 
1 1 1 0   16 0  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   16 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   16 2  o 201.042 3.3514 9647.05   321.286 9647.05   321.286 0.0000    0.0000  201.042 3.3514 ?       ?      ?              ?        
1 1 1 0   16 3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   16 4  o 169.559 2.1190 6861.66   171.317 6765.25   240.804 6960.47   243.780 168.352 2.9996 170.765 2.9938 -2.412094      4.237950 
1 1 1 0   16 5  o 161.448 2.0602 6222.54   158.603 6180.02   223.529 6265.65   225.075 160.893 2.9135 162.003 2.9135 -1.110886      4.120347 
1 1 1 0   16 6  o 292.816 3.2007 20509.72  446.779 19991.90  623.112 21057.60  640.948 289.015 4.5213 296.616 4.5315 -7.600616      6.401338 
1 1 1 0   16 7  o 259.332 4.0903 16095.48  505.813 16095.48  505.813 0.0000    0.0000  259.332 4.0903 ?       ?      ?              ?        
1 1 1 0   16 8  o 62.413  1.5378 929.844   45.732  980.010   65.147  881.108   64.213  64.074  2.1322 60.752  2.2166 3.322018       3.075619 
1 1 1 0   16 9  o 95.269  1.6644 2167.63   75.577  2257.57   107.369 2079.30   106.401 97.230  2.3158 93.307  2.3914 3.922836       3.328876 
1 1 1 0   16 10 o 146.159 1.9859 5107.54   138.396 5199.92   196.082 5015.84   195.364 147.479 2.7882 144.839 2.8286 2.639679       3.971820 
1 1 1 0   16 11 o 24.266  2.1453 143.260   24.219  179.017   34.229  107.410   34.274  27.360  2.6236 21.171  3.3949 6.188616       4.290530 
1 1 1 0   16 12 o 35.250  4.1357 299.090   69.515  0.0000    0.0000  299.090   69.515  ?       ?      35.250  4.1357 ?              ?        
1 1 1 0   16 13 o 35.391  1.8276 300.112   30.838  302.792   43.366  297.370   43.862  35.553  2.5579 35.230  2.6109 0.3231583      3.655114 
1 1 1 0   16 14 o 34.711  1.9079 291.435   31.318  325.960   43.588  254.593   45.028  36.871  2.4791 32.552  2.9008 4.319092       3.815873 
1 1 1 0   16 15 o 42.131  1.7779 425.672   35.695  407.081   49.459  445.882   51.567  41.172  2.5192 43.091  2.5096 -1.918678      3.555892 
1 1 1 0   16 16 o 31.108  2.0735 234.120   30.652  243.395   42.193  223.753   44.604  31.781  2.7842 30.436  3.0733 1.344582       4.146919 
1 1 1 0   16 17 o 20.852  3.8528 114.638   34.288  120.136   38.189  91.777    77.870  22.189  3.6093 19.515  6.8080 2.674246       7.705599 
1 1 1 0   16 18 o 88.244  2.5232 1886.45   106.175 0.0000    0.0000  1886.45   106.175 ?       ?      88.244  2.5232 ?              ?        
1 1 1 0   16 19 o 43.173  2.6878 456.239   55.334  0.0000    0.0000  456.239   55.334  ?       ?      43.173  2.6878 ?              ?        
1 1 1 0   16 20 o 14.730  2.9696 55.158    23.183  29.299    31.111  87.451    34.766  11.457  4.2618 18.003  4.1366 -6.546186      5.939262 
1 1 1 0   16 21 o 27.631  2.2992 198.920   30.229  205.488   41.955  191.829   43.591  28.197  3.1202 27.065  3.3777 1.132837       4.598326 
1 1 1 0   16 22 o 19.548  2.8976 121.354   26.347  151.865   34.319  77.563    41.115  23.820  3.0215 15.276  4.9453 8.543344       5.795285 
1 1 1 0   17 1  o 84.233  2.1484 1692.79   86.293  1692.79   86.293  0.0000    0.0000  84.233  2.1484 ?       ?      ?              ?        
1 1 1 0   17 2  o 152.267 2.7970 5534.49   203.083 5534.49   203.083 0.0000    0.0000  152.267 2.7970 ?       ?      ?              ?        
1 1 1 0   17 3  f 162.010 2.9081 6266.84   224.660 6266.84   224.660 0.0000    0.0000  162.010 2.9081 ?       ?      ?              ?        
1 1 1 0   17 4  o 117.968 2.4609 3321.81   138.434 0.0000    0.0000  3321.81   138.434 ?       ?      117.968 2.4609 ?              ?        
1 1 1 0   17 5  o 126.238 2.5460 3804.83   153.262 0.0000    0.0000  3804.83   153.262 ?       ?      126.238 2.5460 ?              ?        
1 1 1 0   17 6  o 112.004 1.7200 2994.57   91.845  2905.86   128.868 3086.14   130.933 110.318 2.4497 113.690 2.4152 -3.372787      3.440085 
1 1 1 0   17 7  o 247.253 3.4178 14587.32  378.591 14435.85  461.074 14900.80  663.295 245.552 3.9377 248.953 5.5874 -3.400803      6.835531 
1 1 1 0   17 8  o 96.335  1.6520 2216.39   75.887  2232.30   107.273 2200.46   107.369 96.682  2.3268 95.988  2.3457 0.6932907      3.304036 
1 1 1 0   17 9  o 268.973 2.9971 17355.98  384.366 17093.98  538.872 17627.34  548.406 266.909 4.2339 271.037 4.2432 -4.128265      5.994202 
1 1 1 0   17 10 o 53.845  1.5925 692.979   40.879  682.838   58.232  702.832   57.399  53.455  2.2845 54.236  2.2194 -0.7804222     3.185075 
1 1 1 0   17 11 o 56.361  1.6168 760.246   43.410  790.134   60.965  729.508   61.826  57.490  2.2239 55.232  2.3475 2.258049       3.233598 
1 1 1 0   17 12 o 42.892  1.7099 441.907   34.796  492.214   49.170  391.443   49.247  45.356  2.2735 40.428  2.5545 4.927189       3.419710 
1 1 1 0   17 13 o 19.262  2.6376 92.457    23.348  96.278    33.304  88.764    32.742  19.670  3.6862 18.854  3.7736 0.8159962      5.275201 
1 1 1 0   17 14 o 61.697  1.6604 913.382   48.822  945.078   68.847  881.319   69.244  62.781  2.2997 60.612  2.3958 2.169292       3.320896 
1 1 1 0   17 15 o 88.027  1.7216 1861.38   72.253  1848.70   101.199 1874.56   103.192 87.725  2.4192 88.328  2.4500 -0.6027451     3.443106 
1 1 1 0   17 16 o 7.7469  2.4573 -14.7557  18.901  -25.1234  25.151  -1.3051   28.648  6.6875  3.1342 8.8064  3.7855 -2.118883      4.914569 
1 1 1 0   17 17 o 65.922  2.2999 1088.34   65.068  1129.47   77.706  991.842   119.031 68.406  2.3822 63.437  3.9349 4.968876       4.599821 
1 1 1 0   17 18 o 48.100  2.7061 564.169   62.069  0.0000    0.0000  564.169   62.069  ?       ?      48.100  2.7061 ?              ?        
1 1 1 0   17 19 o 29.555  3.0392 217.049   42.832  0.0000    0.0000  217.049   42.832  ?       ?      29.555  3.0392 ?              ?        
1 1 1 0   17 20 o 40.873  1.8693 417.925   36.395  429.617   50.835  405.630   52.130  41.514  2.5680 40.233  2.7172 1.280251       3.738678 
1 1 1 0   17 21 o 34.035  2.0855 300.328   33.741  270.671   46.083  334.598   49.538  32.179  3.0032 35.890  2.8945 -3.711037      4.171013 
1 1 1 0   17 22 o 20.823  3.2184 135.830   30.086  121.881   37.478  161.111   50.454  19.886  4.0887 21.759  4.9714 -1.872837      6.436810 
1 1 1 0   18 0  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   18 1  o 86.118  2.1659 1769.96   88.942  1769.96   88.942  0.0000    0.0000  86.118  2.1659 ?       ?      ?              ?        
1 1 1 0   18 2  o 72.598  2.0848 1257.79   72.173  1257.79   72.173  0.0000    0.0000  72.598  2.0848 ?       ?      ?              ?        
1 1 1 0   18 3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   18 4  o 163.867 2.5344 6338.52   186.245 6668.23   328.046 6181.69   226.243 166.887 4.1222 160.847 2.9497 6.040100       5.068869 
1 1 1 0   18 5  o 157.023 2.0362 5876.89   152.246 6326.53   221.165 5471.92   209.894 162.721 2.8503 151.325 2.9088 11.39561       4.072491 
1 1 1 0   18 6  o 99.157  1.6435 2347.16   77.693  2415.50   110.843 2281.15   108.930 100.576 2.3112 97.737  2.3372 2.838745       3.286982 
1 1 1 0   18 7  o 90.505  1.6101 1956.29   69.483  1930.66   98.170  1982.02   98.357  89.910  2.2897 91.100  2.2641 -1.189827      3.220134 
1 1 1 0   18 8  o 99.602  1.6742 2368.97   79.466  2487.78   113.708 2255.54   111.101 102.044 2.3368 97.159  2.3980 4.884789       3.348302 
1 1 1 0   18 9  o 192.296 2.3345 8857.63   214.041 8705.70   300.353 9014.40   305.102 190.620 3.3043 193.971 3.2986 -3.351898      4.668954 
1 1 1 0   18 10 o 61.438  1.5839 901.601   46.357  959.879   66.578  846.757   64.586  63.366  2.2034 59.510  2.2760 3.856159       3.167816 
1 1 1 0   18 11 o 113.528 1.7814 3086.25   96.430  3139.16   136.601 3033.70   136.144 114.502 2.5018 112.555 2.5366 1.946350       3.562803 
1 1 1 0   18 12 o 67.083  1.6185 1077.83   51.768  1089.08   72.876  1066.36   73.551  67.440  2.2661 66.727  2.3116 0.7131729      3.237097 
1 1 1 0   18 13 o 37.491  1.8144 337.851   32.361  365.032   45.835  310.835   45.696  39.006  2.4642 35.975  2.6637 3.030788       3.628740 
1 1 1 0   18 14 f 45.746  2.4878 502.762   54.268  502.762   54.268  0.0000    0.0000  45.746  2.4878 ?       ?      ?              ?        
1 1 1 0   18 15 o 21.615  2.6858 119.327   26.253  155.641   36.694  81.242    37.577  25.375  3.0325 17.855  4.4338 7.520670       5.371643 
1 1 1 0   18 16 o 18.522  2.8902 87.582    24.845  90.911    35.012  84.205    35.262  18.898  4.0095 18.145  4.1637 0.7525558      5.780302 
1 1 1 0   18 17 o 26.102  2.5891 174.613   30.249  220.055   42.191  126.550   43.391  30.030  2.9464 22.175  4.2583 7.855099       5.178288 
1 1 1 0   18 18 o 56.167  1.8078 771.201   48.413  768.727   67.937  773.753   69.010  56.084  2.5403 56.250  2.5728 -0.1653595     3.615575 
1 1 1 0   18 19 f 45.804  2.5598 519.060   55.910  0.0000    0.0000  519.060   55.910  ?       ?      45.804  2.5598 ?              ?        
1 1 1 0   18 20 o 38.037  1.9267 367.032   34.928  351.125   48.833  383.694   49.979  37.167  2.7553 38.906  2.6939 -1.738647      3.853424 
1 1 1 0   18 21 o 21.546  2.6437 134.173   25.950  151.507   35.179  113.480   38.435  23.731  3.1087 19.362  4.2771 4.369751       5.287489 
1 1 1 0   19 1  o 212.124 3.5332 10763.33  357.384 10763.33  357.384 0.0000    0.0000  212.124 3.5332 ?       ?      ?              ?        
1 1 1 0   19 2  o 41.911  1.9734 419.236   39.439  419.236   39.439  0.0000    0.0000  41.911  1.9734 ?       ?      ?              ?        
1 1 1 0   19 3  o 57.502  2.0521 789.282   56.269  789.282   56.269  0.0000    0.0000  57.502  2.0521 ?       ?      ?              ?        
1 1 1 0   19 4  o 73.323  3.0299 1285.31   105.937 1285.31   105.937 0.0000    0.0000  73.323  3.0299 ?       ?      ?              ?        
1 1 1 0   19 5  o 200.751 2.3864 9637.83   228.370 9964.85   327.297 9327.58   318.799 204.070 3.3634 197.432 3.3862 6.638000       4.772768 
1 1 1 0   19 6  o 142.816 1.9294 4871.79   131.332 5079.15   188.626 4676.69   182.966 145.765 2.7137 139.867 2.7433 5.898102       3.858756 
1 1 1 0   19 7  o 88.397  2.2547 1866.91   95.042  0.0000    0.0000  1866.91   95.042  ?       ?      88.397  2.2547 ?              ?        
1 1 1 0   19 8  o 78.693  1.5769 1479.39   59.158  1527.34   84.512  1433.31   82.838  79.944  2.2169 77.442  2.2432 2.502113       3.153863 
1 1 1 0   19 9  o 112.412 2.4801 3023.42   132.944 0.0000    0.0000  3023.42   132.944 ?       ?      112.412 2.4801 ?              ?        
1 1 1 0   19 10 o 145.616 1.9854 5082.73   137.851 5165.62   195.705 5001.10   194.205 146.797 2.7958 144.434 2.8197 2.363159       3.970802 
1 1 1 0   19 11 o 15.463  2.7629 59.186    20.730  77.708    30.244  42.773    28.469  17.627  3.7152 13.299  4.0906 4.328059       5.525898 
1 1 1 0   19 12 o 22.269  2.2464 119.477   23.848  117.682   33.967  121.222   33.489  22.101  3.2231 22.437  3.1301 -0.3365784     4.492882 
1 1 1 0   19 13 o 42.406  1.7941 433.228   36.091  486.155   51.241  381.122   50.843  45.002  2.3879 39.810  2.6783 5.191647       3.588201 
1 1 1 0   19 14 o 23.822  3.2822 137.391   37.285  0.0000    0.0000  137.391   37.285  ?       ?      23.822  3.2822 ?              ?        
1 1 1 0   19 15 o 55.989  1.7348 755.603   46.290  788.564   65.741  723.194   65.189  57.210  2.4098 54.767  2.4962 2.443352       3.469581 
1 1 1 0   19 16 o 33.456  2.0504 273.161   32.596  295.109   45.704  250.442   46.501  34.862  2.7493 32.050  3.0426 2.811638       4.100797 
1 1 1 0   19 17 o 8.8439  2.6836 -1.1331   20.797  10.463    27.960  -15.4939  31.115  9.5452  3.8926 8.1426  3.6950 1.402526       5.367129 
1 1 1 0   19 18 o 34.726  1.9577 298.920   32.250  335.896   45.933  262.971   45.291  36.919  2.6091 32.533  2.9195 4.385571       3.915453 
1 1 1 0   19 19 o 27.287  2.2266 190.481   28.954  193.437   40.467  187.380   41.444  27.543  3.0811 27.030  3.2153 0.5126877      4.453262 
1 1 1 0   19 20 o 14.262  2.8609 59.547    23.179  92.540    31.715  21.715    33.961  18.079  3.7994 10.444  4.2782 7.635151       5.721767 
1 1 1 0   19 21 o 36.072  2.0231 353.502   34.622  375.929   47.942  329.059   50.050  37.539  2.6783 34.605  3.0331 2.933559       4.046298 
1 1 1 0   20 0  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   20 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   20 2  o 23.790  2.0833 135.131   23.633  135.131   23.633  0.0000    0.0000  23.790  2.0833 ?       ?      ?              ?        
1 1 1 0   20 3  o 101.473 2.3268 2459.58   112.588 2459.58   112.588 0.0000    0.0000  101.473 2.3268 ?       ?      ?              ?        
1 1 1 0   20 4  o 38.842  2.9467 360.860   54.578  360.860   54.578  0.0000    0.0000  38.842  2.9467 ?       ?      ?              ?        
1 1 1 0   20 5  o 39.613  1.4803 369.167   27.750  432.505   42.281  321.235   36.781  42.554  2.0836 36.673  2.1032 5.880768       2.960598 
1 1 1 0   20 6  o 72.381  1.5200 1248.49   52.384  1346.47   76.146  1160.45   72.177  75.071  2.1271 69.690  2.1719 5.381149       3.040061 
1 1 1 0   20 7  o 35.481  1.5665 297.391   26.213  367.047   39.257  241.346   35.213  39.191  2.1006 31.771  2.3243 7.419794       3.132919 
1 1 1 0   20 8  o 72.996  1.9534 1315.35   64.046  1406.16   79.945  1152.66   107.011 76.684  2.1863 69.308  3.2379 7.375931       3.906878 
1 1 1 0   20 9  f 151.449 2.4666 5484.32   168.006 5615.01   292.190 5419.78   205.346 152.573 4.0161 150.324 2.8647 2.249191       4.933107 
1 1 1 0   20 10 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   20 11 f 60.048  1.6059 863.285   45.937  919.857   66.069  810.343   63.914  61.955  2.2364 58.141  2.3053 3.814137       3.211834 
1 1 1 0   20 12 o 61.410  1.6316 905.369   47.741  945.241   67.467  865.381   67.565  62.774  2.2539 60.047  2.3597 2.727695       3.263117 
1 1 1 0   20 13 o 9.3802  2.6446 -1.1702   21.038  30.032    27.725  -43.5262  32.302  11.678  4.0630 7.0822  3.3865 4.595915       5.289259 
1 1 1 0   20 14 o 45.698  2.4932 503.272   54.329  0.0000    0.0000  503.272   54.329  ?       ?      45.698  2.4932 ?              ?        
1 1 1 0   20 15 f 92.849  1.7508 2081.89   77.414  2236.22   111.292 1937.22   107.753 96.204  2.4260 89.493  2.5250 6.711647       3.501571 
1 1 1 0   20 16 o 20.571  2.7409 108.527   25.882  106.576   35.817  110.660   37.443  20.391  3.8241 20.751  3.9278 -0.3602505     5.481866 
1 1 1 0   20 17 o 12.917  2.9443 40.254    21.423  23.335    29.299  59.693    31.404  10.826  4.1124 15.008  4.2147 -4.182172      5.888580 
1 1 1 0   20 18 o 19.411  2.6357 100.893   23.640  122.618   32.950  77.850    33.935  21.996  3.1414 16.826  4.2331 5.169783       5.271387 
1 1 1 0   20 19 o 34.018  2.0153 297.169   32.679  304.251   46.107  290.021   46.325  34.462  2.8057 33.573  2.8936 0.8895531      4.030507 
1 1 1 0   20 20 o 21.892  2.9601 136.165   28.783  113.555   35.528  179.346   49.100  19.605  3.9371 24.179  4.4214 -4.574333      5.920264 
1 1 1 0   21 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   21 2  o 68.880  2.0761 1133.27   68.191  1133.27   68.191  0.0000    0.0000  68.880  2.0761 ?       ?      ?              ?        
1 1 1 0   21 3  o 101.328 2.3226 2453.89   112.222 2453.89   112.222 0.0000    0.0000  101.328 2.3226 ?       ?      ?              ?        
1 1 1 0   21 4  o 45.884  2.1196 503.060   46.376  503.060   46.376  0.0000    0.0000  45.884  2.1196 ?       ?      ?              ?        
1 1 1 0   21 5  o 34.105  2.2826 278.087   37.122  278.087   37.122  0.0000    0.0000  34.105  2.2826 ?       ?      ?              ?        
1 1 1 0   21 6  f 104.087 1.6793 2585.64   83.239  2771.80   120.888 2417.81   114.784 107.644 2.3551 100.530 2.3944 7.113983       3.358559 
1 1 1 0   21 7  f 25.658  1.6890 153.934   20.424  187.266   31.758  130.426   26.671  27.972  2.3810 23.343  2.3961 4.628506       3.377915 
1 1 1 0   21 8  o 84.702  2.2841 1717.56   92.257  1717.56   92.257  0.0000    0.0000  84.702  2.2841 ?       ?      ?              ?        
1 1 1 0   21 9  o 88.193  2.2885 1863.30   96.243  0.0000    0.0000  1863.30   96.243  ?       ?      88.193  2.2885 ?              ?        
1 1 1 0   21 10 o 28.423  1.8499 193.824   24.913  224.556   36.026  165.658   34.489  30.591  2.4697 26.254  2.7549 4.336809       3.699820 
1 1 1 0   21 11 o 57.124  1.6321 782.804   44.294  875.294   63.631  695.852   61.696  60.412  2.2088 53.835  2.4033 6.576256       3.264178 
1 1 1 0   21 12 o 43.478  1.7350 454.521   35.968  455.939   50.628  453.076   51.110  43.549  2.4380 43.407  2.4692 0.1415787      3.470013 
1 1 1 0   21 13 o 27.484  2.9621 182.796   38.821  182.796   38.821  0.0000    0.0000  27.484  2.9621 ?       ?      ?              ?        
1 1 1 0   21 14 o 97.199  2.4808 2282.90   114.982 0.0000    0.0000  2282.90   114.982 ?       ?      97.199  2.4808 ?              ?        
1 1 1 0   21 15 o 12.739  3.0181 39.041    21.636  35.655    30.981  42.264    30.228  12.389  4.2958 13.090  4.2406 -0.7018328     6.036228 
1 1 1 0   21 16 o 62.493  1.7040 953.352   50.558  1070.60   72.452  842.070   70.585  66.308  2.2914 58.677  2.5227 7.630775       3.407994 
1 1 1 0   21 17 o 12.970  4.0661 44.317    27.978  44.317    27.978  0.0000    0.0000  12.970  4.0661 ?       ?      ?              ?        
1 1 1 0   21 18 o 9.3682  2.6487 12.982    19.002  27.455    25.243  -5.9431   28.865  10.623  3.8578 8.1129  3.6304 2.510638       5.297403 
1 1 1 0   21 19 o 24.431  2.3649 161.752   27.543  158.767   38.394  164.917   39.534  24.216  3.3250 24.646  3.3640 -0.4298344     4.729895 
1 1 1 0   22 0  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   22 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   22 2  o 94.828  2.2506 2150.09   101.769 2150.09   101.769 0.0000    0.0000  94.828  2.2506 ?       ?      ?              ?        
1 1 1 0   22 3  o 92.939  2.2620 2065.69   100.250 2065.69   100.250 0.0000    0.0000  92.939  2.2620 ?       ?      ?              ?        
1 1 1 0   22 4  o 46.010  2.9273 507.479   64.224  507.479   64.224  0.0000    0.0000  46.010  2.9273 ?       ?      ?              ?        
1 1 1 0   22 5  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   22 6  o 133.262 2.6249 4256.66   166.802 0.0000    0.0000  4256.66   166.802 ?       ?      133.262 2.6249 ?              ?        
1 1 1 0   22 7  o 83.654  1.9286 1609.85   71.468  1866.52   131.493 1502.24   85.141  88.105  3.1298 79.202  2.2543 8.902573       3.857194 
1 1 1 0   22 8  o 105.456 2.4385 2681.09   122.562 2723.24   176.682 2641.99   170.159 106.241 3.4875 104.671 3.4091 1.569313       4.877005 
1 1 1 0   22 9  o 16.015  3.2060 63.996    23.630  0.0000    0.0000  63.996    23.630  ?       ?      16.015  3.2060 ?              ?        
1 1 1 0   22 10 o 50.256  1.6280 606.327   38.954  603.562   56.618  608.813   53.679  50.138  2.3681 50.375  2.2346 -0.2368736     3.256026 
1 1 1 0   22 11 o 39.472  1.7847 374.010   33.500  414.721   48.555  337.026   46.279  41.527  2.4520 37.416  2.5938 4.110558       3.569324 
1 1 1 0   22 12 o 41.278  1.7915 410.575   35.175  450.620   50.445  372.681   49.072  43.251  2.4459 39.304  2.6183 3.947086       3.582984 
1 1 1 0   22 13 o 30.646  2.8365 227.853   41.451  227.853   41.451  0.0000    0.0000  30.646  2.8365 ?       ?      ?              ?        
1 1 1 0   22 14 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   22 15 o 82.865  2.1386 1597.54   78.394  1962.37   145.845 1449.31   92.965  88.711  3.4477 77.019  2.5313 11.69115       4.277180 
1 1 1 0   22 16 o 12.940  3.4275 38.988    25.972  23.819    56.585  43.036    29.233  12.997  5.4409 12.883  4.1699 0.1139450      6.854992 
1 1 1 0   22 17 o 8.4720  2.8228 -16.2934  23.093  -44.5953  56.179  -10.5388  25.332  9.6108  4.5587 7.3331  3.3301 2.277715       5.645500 
1 1 1 0   22 18 o 12.423  3.6725 35.957    33.119  34.813    67.746  36.316    37.965  12.987  5.6983 11.859  4.6345 1.128201       7.345020 
1 1 1 0   22 19 o 10.307  3.0284 24.255    26.226  -37.7838  57.675  40.427    29.447  9.0945  4.3936 11.520  4.1692 -2.425175      6.056886 
1 1 1 0   23 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   23 2  o 25.595  1.9632 156.644   23.961  156.644   23.961  0.0000    0.0000  25.595  1.9632 ?       ?      ?              ?        
1 1 1 0   23 3  o 64.113  2.0654 983.300   63.145  983.300   63.145  0.0000    0.0000  64.113  2.0654 ?       ?      ?              ?        
1 1 1 0   23 4  o 102.516 2.3543 2517.24   115.091 2517.24   115.091 0.0000    0.0000  102.516 2.3543 ?       ?      ?              ?        
1 1 1 0   23 5  o 72.834  2.1751 1270.17   75.545  1270.17   75.545  0.0000    0.0000  72.834  2.1751 ?       ?      ?              ?        
1 1 1 0   23 6  o 72.553  2.2121 1261.05   76.531  1261.05   76.531  0.0000    0.0000  72.553  2.2121 ?       ?      ?              ?        
1 1 1 0   23 7  o 95.110  1.6486 2156.96   74.514  2418.43   109.820 1933.89   101.435 100.430 2.2932 89.790  2.3691 10.63934       3.297140 
1 1 1 0   23 8  o 54.898  1.5487 717.837   40.404  797.034   59.952  651.933   54.689  57.655  2.1806 52.141  2.1996 5.514084       3.097317 
1 1 1 0   23 9  o 49.122  3.0287 582.282   70.943  0.0000    0.0000  582.282   70.943  ?       ?      49.122  3.0287 ?              ?        
1 1 1 0   23 10 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   23 11 o 122.573 2.6135 3626.15   152.758 0.0000    0.0000  3626.15   152.758 ?       ?      122.573 2.6135 ?              ?        
1 1 1 0   23 12 o 31.131  1.9433 235.048   28.726  263.807   41.173  207.772   40.097  33.012  2.6155 29.251  2.8747 3.760822       3.886508 
1 1 1 0   23 13 o 39.586  2.5849 430.397   42.503  504.092   52.167  284.888   73.304  45.605  2.3989 33.568  4.5795 12.03681       5.169790 
1 1 1 0   23 14 o 76.458  2.3861 1424.00   86.995  0.0000    0.0000  1424.00   86.995  ?       ?      76.458  2.3861 ?              ?        
1 1 1 0   23 15 o 7.8706  2.4915 -9.0989   19.255  -3.7328   28.063  -13.8724  26.468  8.3257  3.6599 7.4155  3.3816 0.9101648      4.983001 
1 1 1 0   23 16 o 20.308  2.5627 109.950   24.015  123.394   33.221  95.237    34.755  21.969  3.1712 18.647  4.0265 3.321535       5.125335 
1 1 1 0   23 17 o 22.558  2.6430 140.578   26.797  95.778    36.926  190.416   38.947  18.089  4.3371 27.027  3.0219 -8.938185      5.286070 
1 1 1 0   23 18 o 11.805  3.0894 41.941    23.606  50.502    30.680  29.517    36.957  12.745  4.2783 10.865  4.4582 1.880528       6.178891 
1 1 1 0   24 0  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   24 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   24 2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   24 3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   24 4  o 39.107  2.1112 366.348   39.370  366.348   39.370  0.0000    0.0000  39.107  2.1112 ?       ?      ?              ?        
1 1 1 0   24 5  o 58.993  2.1332 833.963   60.007  833.963   60.007  0.0000    0.0000  58.993  2.1332 ?       ?      ?              ?        
1 1 1 0   24 6  o 95.652  2.3523 2195.90   107.293 2195.90   107.293 0.0000    0.0000  95.652  2.3523 ?       ?      ?              ?        
1 1 1 0   24 7  o 66.218  1.5504 1039.36   48.566  1244.04   72.888  875.941   65.130  72.024  2.1223 60.413  2.2608 11.61132       3.100868 
1 1 1 0   24 8  o 26.391  1.7614 164.337   21.754  183.804   34.961  152.039   27.788  27.626  2.6539 25.156  2.3166 2.470289       3.522756 
1 1 1 0   24 9  o 58.549  3.0374 829.668   84.801  0.0000    0.0000  829.668   84.801  ?       ?      58.549  3.0374 ?              ?        
1 1 1 0   24 10 o 18.912  2.3473 83.618    20.161  122.805   32.715  59.625    25.599  22.494  3.0501 15.330  3.5687 7.163854       4.694520 
1 1 1 0   24 11 o 9.2240  2.5222 9.6594    15.949  26.616    25.753  -0.8905   20.313  11.033  3.9097 7.4148  3.1874 3.618582       5.044394 
1 1 1 0   24 12 o 33.159  1.8863 265.986   29.629  312.540   43.693  226.355   40.314  35.856  2.5555 30.462  2.7753 5.394161       3.772648 
1 1 1 0   24 13 o 50.623  1.6992 623.686   40.891  693.943   59.069  559.038   56.662  53.394  2.3200 47.852  2.4832 5.541523       3.398322 
1 1 1 0   24 14 o 43.690  1.7488 469.962   36.353  506.983   51.567  433.388   51.255  45.452  2.3792 41.928  2.5636 3.524128       3.497531 
1 1 1 0   24 15 o 31.939  1.9455 256.760   29.529  278.314   41.590  234.849   41.933  33.373  2.6135 30.505  2.8827 2.867695       3.891017 
1 1 1 0   24 16 o 39.963  1.8677 406.907   35.568  423.228   50.351  390.650   50.252  40.815  2.5870 39.111  2.6944 1.704121       3.735345 
1 1 1 0   24 17 o 11.179  2.9154 34.176    21.141  47.299    29.782  20.849    30.014  12.496  4.2151 9.8626  4.0289 2.633797       5.830819 
1 1 1 0   25 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   25 2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   25 3  o 29.020  2.0324 201.807   28.125  201.807   28.125  0.0000    0.0000  29.020  2.0324 ?       ?      ?              ?        
1 1 1 0   25 4  o 48.918  2.0707 573.647   48.303  573.647   48.303  0.0000    0.0000  48.918  2.0707 ?       ?      ?              ?        
1 1 1 0   25 5  o 30.407  2.3268 222.052   33.738  222.052   33.738  0.0000    0.0000  30.407  2.3268 ?       ?      ?              ?        
1 1 1 0   25 6  f 101.437 2.3987 2473.85   116.026 2473.85   116.026 0.0000    0.0000  101.437 2.3987 ?       ?      ?              ?        
1 1 1 0   25 7  o 41.550  2.3327 415.222   46.218  415.222   46.218  0.0000    0.0000  41.550  2.3327 ?       ?      ?              ?        
1 1 1 0   25 8  o 28.142  1.7430 188.810   22.903  201.150   36.776  180.993   29.272  28.858  2.6725 27.426  2.2382 1.431084       3.485950 
1 1 1 0   25 9  o 46.825  3.0408 533.172   67.895  0.0000    0.0000  533.172   67.895  ?       ?      46.825  3.0408 ?              ?        
1 1 1 0   25 10 o 114.260 1.7922 3165.14   97.633  3144.04   139.004 3185.69   137.161 113.865 2.5601 114.655 2.5087 -0.7900238     3.584378 
1 1 1 0   25 11 o 56.785  1.6124 779.034   43.573  824.773   64.139  739.835   59.378  58.317  2.3065 55.253  2.2536 3.063278       3.224706 
1 1 1 0   25 12 f 26.583  2.0470 176.542   25.501  158.815   38.539  190.347   34.011  25.284  3.1965 27.883  2.5580 -2.599102      4.094021 
1 1 1 0   25 13 o 80.934  1.6853 1607.48   64.957  1724.13   93.384  1498.12   90.415  83.822  2.3363 78.045  2.4295 5.776817       3.370571 
1 1 1 0   25 14 o 37.205  1.8112 345.521   32.092  367.335   45.649  324.204   45.127  38.411  2.4923 35.999  2.6288 2.411171       3.622449 
1 1 1 0   25 15 o 8.9702  2.6631 9.5290    19.278  5.8714    26.723  13.498    27.839  8.5933  3.6739 9.3471  3.8563 -0.7537670     5.326198 
1 1 1 0   25 16 o 31.023  1.9704 252.770   29.085  275.887   41.956  231.382   40.356  32.465  2.7102 29.581  2.8610 2.884106       3.940840 
1 1 1 0   26 0  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   26 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   26 2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   26 3  o 40.821  1.9674 399.621   38.296  399.621   38.296  0.0000    0.0000  40.821  1.9674 ?       ?      ?              ?        
1 1 1 0   26 4  o 13.094  3.0365 43.107    18.591  43.107    18.591  0.0000    0.0000  13.094  3.0365 ?       ?      ?              ?        
1 1 1 0   26 5  o 54.928  2.1236 724.901   55.623  724.901   55.623  0.0000    0.0000  54.928  2.1236 ?       ?      ?              ?        
1 1 1 0   26 6  o 63.167  2.2080 960.087   66.507  960.087   66.507  0.0000    0.0000  63.167  2.2080 ?       ?      ?              ?        
1 1 1 0   26 7  o 12.924  3.9943 41.268    27.108  41.268    27.108  0.0000    0.0000  12.924  3.9943 ?       ?      ?              ?        
1 1 1 0   26 8  o 31.090  1.6501 227.960   24.108  267.530   38.285  201.963   31.032  33.257  2.4142 28.923  2.2500 4.334169       3.300133 
1 1 1 0   26 9  o 40.330  2.0989 392.857   40.365  0.0000    0.0000  392.857   40.365  ?       ?      40.330  2.0989 ?              ?        
1 1 1 0   26 10 o 19.140  2.3103 85.300    19.941  123.878   33.834  64.768    24.684  22.393  3.1685 15.886  3.3632 6.506955       4.620654 
1 1 1 0   26 11 o 55.663  1.5841 754.754   42.008  768.801   60.933  742.029   57.994  56.136  2.2763 55.190  2.2037 0.9467392      3.168211 
1 1 1 0   26 12 o 32.510  1.7725 259.381   27.388  284.516   40.723  238.623   37.008  33.934  2.5166 31.086  2.4966 2.848480       3.544955 
1 1 1 0   26 13 o 57.854  1.6549 830.288   45.633  867.257   65.231  794.858   63.859  59.141  2.3131 56.567  2.3674 2.574043       3.309849 
1 1 1 0   26 14 o 29.101  2.3454 226.155   31.705  236.236   41.265  211.629   49.533  30.270  2.8589 27.932  3.7189 2.338058       4.690758 
1 1 1 0   26 15 o 9.7810  2.7062 21.309    18.689  11.113    25.899  32.386    26.995  8.7120  3.6659 10.850  3.9819 -2.138005      5.412412 
1 1 1 0   27 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   27 2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   27 3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   27 4  o 16.372  2.4831 64.749    19.386  64.749    19.386  0.0000    0.0000  16.372  2.4831 ?       ?      ?              ?        
1 1 1 0   27 5  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   27 6  o 97.448  2.3703 2297.26   110.144 2297.26   110.144 0.0000    0.0000  97.448  2.3703 ?       ?      ?              ?        
1 1 1 0   27 7  o 47.148  2.2307 537.844   50.151  537.844   50.151  0.0000    0.0000  47.148  2.2307 ?       ?      ?              ?        
1 1 1 0   27 8  o 54.904  2.2341 731.196   58.492  731.196   58.492  0.0000    0.0000  54.904  2.2341 ?       ?      ?              ?        
1 1 1 0   27 9  o 34.570  2.1177 290.238   34.910  0.0000    0.0000  290.238   34.910  ?       ?      34.570  2.1177 ?              ?        
1 1 1 0   27 10 o 47.410  2.2847 550.109   51.651  550.109   51.651  0.0000    0.0000  47.410  2.2847 ?       ?      ?              ?        
1 1 1 0   27 11 o 24.303  1.9275 146.283   22.246  161.817   33.320  133.790   29.882  25.450  2.7455 23.156  2.7062 2.293682       3.855042 
1 1 1 0   27 12 o 20.229  2.3330 104.192   21.701  132.175   33.990  84.936    28.196  22.654  3.1465 17.805  3.4455 4.848492       4.666020 
1 1 1 0   27 13 o 9.1815  2.6202 15.162    17.385  17.740    27.642  13.475    22.361  9.6445  3.8933 8.7184  3.5079 0.9261770      5.240474 
1 1 1 0   27 14 o 37.289  2.5937 362.444   46.120  362.444   46.120  0.0000    0.0000  37.289  2.5937 ?       ?      ?              ?        
1 1 1 0   28 0  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   28 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   28 2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   28 3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   28 4  o 29.754  2.0902 213.843   29.656  213.843   29.656  0.0000    0.0000  29.754  2.0902 ?       ?      ?              ?        
1 1 1 0   28 5  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   28 6  o 69.500  2.1972 1172.19   72.818  1172.19   72.818  0.0000    0.0000  69.500  2.1972 ?       ?      ?              ?        
1 1 1 0   28 7  o 7.7904  3.2217 5.2974    19.497  5.2974    19.497  0.0000    0.0000  7.7904  3.2217 ?       ?      ?              ?        
1 1 1 0   28 8  o 22.570  2.7897 126.140   30.024  126.140   30.024  0.0000    0.0000  22.570  2.7897 ?       ?      ?              ?        
1 1 1 0   28 9  o 30.739  2.0845 231.101   30.554  0.0000    0.0000  231.101   30.554  ?       ?      30.739  2.0845 ?              ?        
1 1 1 0   28 10 o 11.591  2.4964 30.389    15.302  55.781    25.657  16.369    19.064  14.327  3.7219 8.8553  3.3279 5.471457       4.992732 
1 1 1 0   28 11 o 19.269  2.2740 97.801    19.870  98.279    31.679  97.492    25.513  18.971  3.6343 19.566  2.7344 -0.5959663     4.548085 
1 1 1 0   28 12 o 24.961  2.0178 159.280   23.716  198.655   36.259  129.841   31.353  27.683  2.7468 22.239  2.9565 5.443480       4.035553 
1 1 1 0   28 13 o 8.0511  2.4224 7.8515    16.315  3.8437    24.575  11.010    21.817  7.9021  3.4505 8.2001  3.4010 -0.2980094     4.844831 
1 1 1 0   29 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   29 2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   29 3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   29 4  o 31.667  2.0143 243.296   30.417  243.296   30.417  0.0000    0.0000  31.667  2.0143 ?       ?      ?              ?        
1 1 1 0   29 5  o 20.369  3.3333 104.154   32.377  104.154   32.377  0.0000    0.0000  20.369  3.3333 ?       ?      ?              ?        
1 1 1 0   29 6  o 13.936  3.3666 50.919    22.122  50.919    22.122  0.0000    0.0000  13.936  3.3666 ?       ?      ?              ?        
1 1 1 0   29 7  o 3.9895  1.9520 -23.2119  12.409  -23.2119  12.409  0.0000    0.0000  3.9895  1.9520 ?       ?      ?              ?        
1 1 1 0   29 8  o 18.251  3.3994 88.129    28.497  88.129    28.497  0.0000    0.0000  18.251  3.3994 ?       ?      ?              ?        
1 1 1 0   29 9  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   29 10 o 20.913  1.9328 114.449   18.362  104.742   30.075  120.218   23.185  19.933  3.1640 21.892  2.2209 -1.959076      3.865690 
1 1 1 0   29 11 o 41.813  2.0204 467.239   38.609  487.411   49.072  434.462   62.552  43.658  2.3572 39.969  3.2820 3.688789       4.040730 
1 1 1 0   29 12 o 9.0583  2.4276 16.951    14.372  34.679    23.878  6.8810    17.997  10.840  3.7706 7.2770  3.0586 3.562617       4.855192 
1 1 1 0   30 0  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   30 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   30 2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   30 3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   30 4  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   30 5  o 14.717  2.8294 56.083    19.135  56.083    19.135  0.0000    0.0000  14.717  2.8294 ?       ?      ?              ?        
1 1 1 0   30 6  o 9.4618  3.3465 21.366    18.859  21.366    18.859  0.0000    0.0000  9.4618  3.3465 ?       ?      ?              ?        
1 1 1 0   30 7  o 7.2279  3.0497 3.9049    18.003  3.9049    18.003  0.0000    0.0000  7.2279  3.0497 ?       ?      ?              ?        
1 1 1 0   30 8  o 21.002  2.9428 114.806   29.471  114.806   29.471  0.0000    0.0000  21.002  2.9428 ?       ?      ?              ?        
1 1 1 0   30 9  o 26.350  3.6650 193.530   46.050  193.530   46.050  0.0000    0.0000  26.350  3.6650 ?       ?      ?              ?        
1 1 1 0   30 10 o 6.0696  1.9199 -1.8651   9.5519  1.6006    20.256  -2.8562   10.832  7.1441  3.1257 4.9951  2.2304 2.149031       3.839883 
1 1 1 0   31 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   31 2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   31 3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   31 4  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   31 5  o 7.4432  2.8526 10.961    14.177  10.961    14.177  0.0000    0.0000  7.4432  2.8526 ?       ?      ?              ?        
1 1 1 0   31 6  f 17.295  2.6582 77.204    21.923  77.204    21.923  0.0000    0.0000  17.295  2.6582 ?       ?      ?              ?        
1 1 1 0   31 7  o 15.446  3.1811 66.149    22.650  66.149    22.650  0.0000    0.0000  15.446  3.1811 ?       ?      ?              ?        
1 1 1 0   31 8  o 14.761  3.3871 62.840    23.335  62.840    23.335  0.0000    0.0000  14.761  3.3871 ?       ?      ?              ?        
1 1 1 0   32 0  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   32 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   32 2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   32 3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   32 4  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 0   32 5  o 13.065  2.7684 46.754    16.711  46.754    16.711  0.0000    0.0000  13.065  2.7684 ?       ?      ?              ?        
1 1 1 0   32 6  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   0  0  o 228.699 3.6953 12492.99  402.519 12485.75  569.164 12500.24  569.332 228.633 5.2267 228.766 5.2252 -0.000000      0.000000 
1 1 1 1   0  1  o 242.614 3.8573 14057.71  445.719 13884.14  626.756 14235.31  633.989 241.096 5.4579 244.132 5.4521 -0.000000      0.000000 
1 1 1 1   0  2  o 538.908 7.8158 69416.25  2006.59 69438.59  2838.53 69393.93  2836.95 538.995 11.055 538.822 11.052 -0.000000      0.000000 
1 1 1 1   0  3  o 323.179 4.8962 24946.45  753.694 25337.95  1074.16 24566.80  1057.79 325.680 6.9237 320.679 6.9248 -0.000000      0.000000 
1 1 1 1   0  4  o 287.698 4.4360 19774.39  607.905 19935.66  863.299 19615.77  856.159 288.863 6.2741 286.533 6.2729 -0.000000      0.000000 
1 1 1 1   0  5  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   0  6  o 25.237  2.8257 163.594   31.129  147.356   44.292  179.443   43.758  23.755  4.3380 26.718  3.6223 -0.000000      0.000000 
1 1 1 1   0  7  o 185.578 3.1965 8233.70   282.490 8259.24   400.220 8208.34   398.787 185.865 4.5217 185.291 4.5195 -0.000000      0.000000 
1 1 1 1   0  8  o 161.428 2.9420 6219.92   225.949 6553.18   326.473 5913.53   313.030 165.583 4.1406 157.274 4.1806 -0.000000      0.000000 
1 1 1 1   0  9  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   0  10 o 439.287 6.4685 46092.87  1354.32 0.0000    0.0000  46092.87  1354.32 439.287 6.4685 439.287 6.4685 -0.000000      0.000000 
1 1 1 1   0  11 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   0  12 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   0  13 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   0  14 o 60.680  2.3447 882.394   67.615  0.0000    0.0000  882.394   67.615  60.680  2.3447 60.680  2.3447 -0.000000      0.000000 
1 1 1 1   0  15 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   0  16 f 42.479  2.5666 435.502   51.554  0.0000    0.0000  435.502   51.554  42.479  2.5666 42.479  2.5666 -0.000000      0.000000 
1 1 1 1   0  17 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   0  18 o 20.646  4.2684 114.338   37.091  0.0000    0.0000  114.338   37.091  20.646  4.2684 20.646  4.2684 -0.000000      0.000000 
1 1 1 1   0  19 o 101.020 2.5223 2446.38   121.330 0.0000    0.0000  2446.38   121.330 101.020 2.5223 101.020 2.5223 -0.000000      0.000000 
1 1 1 1   0  20 o 93.496  3.8445 2117.17   170.745 0.0000    0.0000  2117.17   170.745 93.496  3.8445 93.496  3.8445 -0.000000      0.000000 
1 1 1 1   0  21 o 49.522  2.6612 594.064   62.427  0.0000    0.0000  594.064   62.427  49.522  2.6612 49.522  2.6612 -0.000000      0.000000 
1 1 1 1   0  22 o 23.166  4.1408 142.527   41.390  0.0000    0.0000  142.527   41.390  23.166  4.1408 23.166  4.1408 -0.000000      0.000000 
1 1 1 1   0  23 o 33.219  3.0448 275.930   47.300  0.0000    0.0000  275.930   47.300  33.219  3.0448 33.219  3.0448 -0.000000      0.000000 
1 1 1 1   0  24 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   0  25 o 31.473  3.3235 262.290   48.605  0.0000    0.0000  262.290   48.605  31.473  3.3235 31.473  3.3235 -0.000000      0.000000 
1 1 1 1   1  0  o 276.498 3.0301 18233.81  399.514 18283.18  565.786 18184.71  564.213 276.871 4.2854 276.125 4.2851 0.7466125      6.060230 
1 1 1 1   1  1  o 362.264 3.8192 31306.26  659.749 31160.91  930.812 31453.00  935.255 361.419 5.4009 363.109 5.4015 -1.689911      7.638446 
1 1 1 1   1  2  o 492.631 5.0672 57917.48  1190.28 57321.39  1673.68 58527.50  1693.11 490.067 7.1620 495.195 7.1701 -5.128357      10.13436 
1 1 1 1   1  3  o 197.401 2.3316 9293.19   219.476 9298.60   310.325 9287.77   310.446 197.458 3.2958 197.343 3.2990 0.1150970      4.663223 
1 1 1 1   1  4  o 356.786 3.7709 30379.27  641.545 30269.28  905.428 30490.16  909.148 356.137 5.3316 357.434 5.3340 -1.296814      7.541732 
1 1 1 1   1  5  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   1  6  o 137.584 1.8812 4516.20   123.418 4512.53   174.420 4519.88   174.660 137.528 2.6596 137.640 2.6611 -0.1118774     3.762353 
1 1 1 1   1  7  o 225.738 2.5894 12164.73  278.731 12223.05  394.907 12106.83  393.467 226.277 3.6599 225.199 3.6640 1.078659       5.178831 
1 1 1 1   1  8  o 300.396 6.5247 21577.91  934.618 0.0000    0.0000  21577.91  934.618 ?       ?      300.396 6.5247 ?              ?        
1 1 1 1   1  9  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   1  10 o 237.974 2.7108 13513.23  307.613 13556.11  435.875 13470.68  434.192 238.350 3.8350 237.598 3.8323 0.7520752      5.421588 
1 1 1 1   1  11 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   1  12 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   1  13 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   1  14 o 304.859 4.7104 22276.86  684.764 0.0000    0.0000  22276.86  684.764 ?       ?      304.859 4.7104 ?              ?        
1 1 1 1   1  15 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   1  16 o 43.597  1.8059 454.821   37.508  467.958   52.456  441.076   53.654  44.245  2.4862 42.950  2.6198 1.295750       3.611743 
1 1 1 1   1  17 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   1  18 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   1  19 o 15.387  3.2519 58.135    25.881  68.676    37.128  48.173    36.096  16.522  4.5623 14.253  4.6351 2.268663       6.503758 
1 1 1 1   1  20 o 176.276 4.6645 7645.92   392.084 0.0000    0.0000  7645.92   392.084 ?       ?      176.276 4.6645 ?              ?        
1 1 1 1   1  21 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   1  22 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   1  23 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   1  24 o 26.541  2.6639 189.356   33.691  185.490   48.131  193.070   47.177  26.208  3.8513 26.875  3.6813 -0.6663666     5.327751 
1 1 1 1   1  25 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   2  0  o 296.196 3.2111 20910.92  453.381 21578.25  651.081 20282.71  631.712 300.780 4.5395 291.611 4.5429 9.169067       6.422195 
1 1 1 1   2  1  o 332.281 3.5383 26335.22  560.622 26066.24  788.735 26609.88  797.007 330.566 5.0037 333.996 5.0043 -3.429382      7.076690 
1 1 1 1   2  2  o 447.351 4.6290 47757.81  987.450 47992.37  1400.06 47525.65  1392.90 448.444 6.5472 446.258 6.5457 2.185730       9.258046 
1 1 1 1   2  3  o 475.744 4.9053 54029.44  1112.80 54371.75  1578.72 53691.42  1568.80 477.242 6.9372 474.247 6.9372 2.995148       9.810659 
1 1 1 1   2  4  o 218.546 2.5155 11390.83  262.126 11191.91  367.648 11596.49  373.832 216.606 3.5594 220.486 3.5556 -3.880371      5.031088 
1 1 1 1   2  5  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   2  6  f 117.572 1.7503 3296.57   98.095  3422.13   140.075 3175.73   137.417 119.769 2.4526 115.376 2.4977 4.393593       3.500586 
1 1 1 1   2  7  o 312.184 3.3677 23279.32  501.278 23720.99  715.299 22853.08  702.697 315.094 4.7606 309.275 4.7648 5.818695       6.735482 
1 1 1 1   2  8  o 352.895 4.5871 29637.97  725.891 29373.53  884.978 30181.70  1268.98 350.667 5.2924 355.124 7.4937 -4.457062      9.174155 
1 1 1 1   2  9  o 525.447 5.4063 66041.57  1354.54 65333.46  1904.47 66766.48  1926.94 522.597 7.6423 528.296 7.6491 -5.698669      10.81264 
1 1 1 1   2  10 o 368.305 4.7727 32384.21  789.514 32543.89  1371.38 32305.04  965.583 368.827 7.7975 367.783 5.5057 1.043701       9.545347 
1 1 1 1   2  11 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   2  12 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   2  13 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   2  14 o 63.744  2.3605 970.117   71.751  970.117   71.751  0.0000    0.0000  63.744  2.3605 ?       ?      ?              ?        
1 1 1 1   2  15 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   2  16 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   2  17 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   2  18 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   2  19 o 147.542 2.0486 5240.00   144.130 5192.97   203.033 5287.78   204.637 146.874 2.8989 148.211 2.8955 -1.336349      4.097278 
1 1 1 1   2  20 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   2  21 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   2  22 o 56.374  2.6147 775.195   70.288  0.0000    0.0000  775.195   70.288  ?       ?      56.374  2.6147 ?              ?        
1 1 1 1   2  23 o 35.406  2.0713 312.922   34.815  276.377   48.560  351.574   49.941  33.203  3.0671 37.610  2.7847 -4.407604      4.142632 
1 1 1 1   2  24 o 23.290  4.0577 165.792   39.391  184.729   86.442  160.829   44.252  22.167  7.1700 24.413  3.8013 -2.245611      8.115370 
1 1 1 1   2  25 o 27.070  2.5356 210.079   32.176  243.246   45.016  175.436   46.006  29.752  3.1729 24.388  3.9560 5.364029       5.071216 
1 1 1 1   3  0  o 440.447 4.5743 46171.82  959.474 43719.59  1317.96 48936.86  1399.51 428.038 6.4571 452.857 6.4809 -24.81891      9.148557 
1 1 1 1   3  1  o 429.966 6.3103 44114.76  1293.79 44114.76  1293.79 0.0000    0.0000  429.966 6.3103 ?       ?      ?              ?        
1 1 1 1   3  2  o 367.199 3.8654 32170.74  676.834 32174.83  957.076 32166.67  957.300 367.222 5.4656 367.176 5.4675 0.4663086E-01  7.730882 
1 1 1 1   3  3  o 259.153 2.8694 16020.52  354.588 15998.00  500.758 16043.17  502.171 258.970 4.0551 259.335 4.0608 -0.3651733     5.738755 
1 1 1 1   3  4  o 501.467 5.1598 60102.60  1233.83 59922.46  1741.58 60284.10  1748.25 500.714 7.2941 502.221 7.3001 -1.507660      10.31964 
1 1 1 1   3  5  o 335.645 5.0783 26899.99  811.859 28473.71  1181.35 25491.57  1117.58 344.925 7.1824 326.364 7.1812 18.56177       10.15663 
1 1 1 1   3  6  o 294.104 3.1980 20665.47  448.498 20589.56  632.889 20742.05  635.664 293.562 4.5211 294.646 4.5242 -1.084656      6.396032 
1 1 1 1   3  7  o 235.843 3.7872 13277.87  425.916 13277.87  425.916 0.0000    0.0000  235.843 3.7872 ?       ?      ?              ?        
1 1 1 1   3  8  o 218.927 2.9328 11455.83  265.156 11471.60  306.306 11408.68  529.636 219.288 2.9293 218.565 5.0818 0.7237396      5.865579 
1 1 1 1   3  9  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   3  10 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   3  11 o 165.249 2.9886 6514.81   235.501 6514.81   235.501 0.0000    0.0000  165.249 2.9886 ?       ?      ?              ?        
1 1 1 1   3  12 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   3  13 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   3  14 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   3  15 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   3  16 o 36.325  3.4795 316.285   60.270  0.0000    0.0000  316.285   60.270  ?       ?      36.325  3.4795 ?              ?        
1 1 1 1   3  17 o 51.666  1.7512 639.140   43.128  650.397   60.521  627.525   61.476  52.132  2.4345 51.200  2.5180 0.9314690      3.502447 
1 1 1 1   3  18 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   3  19 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   3  20 o 99.619  2.5481 2389.59   121.042 0.0000    0.0000  2389.59   121.042 ?       ?      99.619  2.5481 ?              ?        
1 1 1 1   3  21 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   3  22 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   3  23 o 33.079  2.1856 274.372   34.399  250.455   47.569  300.586   49.802  31.530  3.1638 34.627  3.0161 -3.096430      4.371133 
1 1 1 1   3  24 o 31.622  4.1067 351.065   46.995  244.362   100.213 381.146   53.208  24.758  7.6846 38.486  2.8993 -13.72870      8.213364 
1 1 1 1   3  25 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   4  0  o 68.447  1.4336 1116.90   46.787  1138.62   66.668  1095.81   65.677  69.102  2.0232 67.791  2.0317 1.311417       2.867275 
1 1 1 1   4  1  o 359.366 3.8028 30799.32  651.523 30147.50  910.005 31484.82  933.219 355.467 5.3686 363.265 5.3874 -7.797729      7.605654 
1 1 1 1   4  2  o 417.299 4.3428 41560.61  864.141 41903.04  1227.11 41223.75  1217.11 419.004 6.1416 415.594 6.1415 3.410095       8.685522 
1 1 1 1   4  3  o 193.334 2.2990 8913.39   211.928 8760.62   297.198 9071.44   302.290 191.649 3.2521 195.019 3.2506 -3.370224      4.598079 
1 1 1 1   4  4  o 84.491  1.5385 1701.96   61.973  1653.21   86.849  1752.54   88.460  83.258  2.1875 85.723  2.1641 -2.464920      3.077077 
1 1 1 1   4  5  o 94.728  2.2831 2141.16   103.125 2119.74   144.966 2163.11   146.732 94.248  3.2256 95.207  3.2320 -0.9592667     4.566230 
1 1 1 1   4  6  o 143.087 1.9235 4883.89   131.222 4779.39   184.022 4991.99   187.171 141.530 2.7267 144.644 2.7137 -3.114151      3.846948 
1 1 1 1   4  7  o 278.403 3.7412 18467.18  467.475 18366.27  570.880 18672.57  814.440 277.350 4.3165 279.456 6.1117 -2.105743      7.482349 
1 1 1 1   4  8  o 152.038 4.0040 5516.79   290.288 0.0000    0.0000  5516.79   290.288 ?       ?      152.038 4.0040 ?              ?        
1 1 1 1   4  9  o 237.739 3.8269 13486.88  433.841 0.0000    0.0000  13486.88  433.841 ?       ?      237.739 3.8269 ?              ?        
1 1 1 1   4  10 o 350.049 5.2840 29262.78  882.018 0.0000    0.0000  29262.78  882.018 ?       ?      350.049 5.2840 ?              ?        
1 1 1 1   4  11 o 296.231 3.9563 20965.40  526.701 20952.63  644.830 20991.01  912.967 296.212 4.5652 296.250 6.4627 -0.3817749E-01 7.912504 
1 1 1 1   4  12 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   4  13 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   4  14 o 194.077 2.3574 9005.95   218.159 9079.20   309.303 8933.43   307.749 194.863 3.3287 193.290 3.3389 1.572266       4.714712 
1 1 1 1   4  15 o 207.794 3.0503 10322.09  283.908 10464.00  496.691 10253.22  346.004 208.635 4.9925 206.953 3.5061 1.681946       6.100646 
1 1 1 1   4  16 o 36.859  3.4915 325.752   61.368  0.0000    0.0000  325.752   61.368  ?       ?      36.859  3.4915 ?              ?        
1 1 1 1   4  17 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   4  18 o 50.958  1.7662 623.390   42.827  670.893   60.668  576.202   60.466  52.906  2.4048 49.010  2.5873 3.895901       3.532305 
1 1 1 1   4  19 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   4  20 o 103.794 2.2329 2649.65   104.977 2472.56   175.417 2748.46   131.030 100.779 3.6502 106.809 2.5727 -6.029907      4.465723 
1 1 1 1   4  21 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   4  22 o 63.240  2.6303 977.552   79.321  0.0000    0.0000  977.552   79.321  ?       ?      63.240  2.6303 ?              ?        
1 1 1 1   4  23 o 25.251  2.6388 165.530   30.685  135.818   42.160  199.000   44.747  22.530  4.0742 27.973  3.3546 -5.443037      5.277570 
1 1 1 1   4  24 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   4  25 o 45.466  2.7794 554.780   60.258  554.780   60.258  0.0000    0.0000  45.466  2.7794 ?       ?      ?              ?        
1 1 1 1   5  0  o 118.216 2.4337 3332.51   137.192 0.0000    0.0000  3332.51   137.192 ?       ?      118.216 2.4337 ?              ?        
1 1 1 1   5  1  o 686.785 9.8602 112784.30 3229.14 112784.30 3229.14 0.0000    0.0000  686.785 9.8602 ?       ?      ?              ?        
1 1 1 1   5  2  o 252.585 2.8118 15219.77  338.663 15313.61  479.832 15126.63  478.056 253.361 3.9716 251.809 3.9813 1.551941       5.623570 
1 1 1 1   5  3  o 188.000 2.2551 8431.17   202.167 8461.96   285.924 8400.39   285.891 188.343 3.1836 187.656 3.1949 0.6867523      4.510287 
1 1 1 1   5  4  o 200.989 2.3687 9633.11   226.950 9347.68   316.386 9935.66   325.730 197.924 3.3523 204.054 3.3476 -6.130066      4.737494 
1 1 1 1   5  5  o 140.318 1.9004 4696.35   127.125 4852.97   181.332 4544.98   178.272 142.618 2.6663 138.017 2.7087 4.601288       3.800886 
1 1 1 1   5  6  o 117.437 1.7516 3290.13   98.089  3300.12   138.603 3280.12   138.834 117.616 2.4713 117.259 2.4830 0.3572235      3.503199 
1 1 1 1   5  7  o 377.237 4.8852 34211.55  830.394 34566.87  1022.26 33522.26  1423.81 380.341 5.6364 374.134 7.9808 6.207123       9.770474 
1 1 1 1   5  8  o 221.861 5.1246 11754.31  542.152 0.0000    0.0000  11754.31  542.152 ?       ?      221.861 5.1246 ?              ?        
1 1 1 1   5  9  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   5  10 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   5  11 o 205.725 4.8762 10109.96  478.360 0.0000    0.0000  10109.96  478.360 ?       ?      205.725 4.8762 ?              ?        
1 1 1 1   5  12 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   5  13 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   5  14 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   5  15 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   5  16 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   5  17 o 129.132 2.6955 3995.79   165.977 3995.79   165.977 0.0000    0.0000  129.132 2.6955 ?       ?      ?              ?        
1 1 1 1   5  18 o 175.402 2.2436 7406.16   187.655 7435.90   265.353 7376.40   265.415 175.757 3.1661 175.046 3.1797 0.7116852      4.487216 
1 1 1 1   5  19 o 43.261  2.6207 450.038   54.064  0.0000    0.0000  450.038   54.064  ?       ?      43.261  2.6207 ?              ?        
1 1 1 1   5  20 o 53.780  2.0812 702.161   51.942  687.421   83.157  711.591   66.514  53.225  3.2764 54.336  2.5671 -1.110954      4.162352 
1 1 1 1   5  21 o 45.255  1.9464 497.352   42.003  502.786   59.662  492.011   59.143  45.501  2.7498 45.009  2.7556 0.4919777      3.892900 
1 1 1 1   5  22 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   5  23 o 27.451  2.4830 193.273   32.340  169.225   44.820  219.393   46.710  25.579  3.6746 29.324  3.3405 -3.745409      4.966016 
1 1 1 1   5  24 o 27.090  3.6281 199.039   46.868  0.0000    0.0000  199.039   46.868  ?       ?      27.090  3.6281 ?              ?        
1 1 1 1   5  25 o 26.070  2.6428 201.068   32.751  213.516   45.987  188.257   46.654  27.131  3.5546 25.010  3.9119 2.121157       5.285668 
1 1 1 1   6  0  o 172.469 2.1356 7079.63   175.417 6617.73   242.352 7587.90   254.229 166.572 3.0511 178.366 2.9890 -11.79364      4.271287 
1 1 1 1   6  1  o 803.649 11.534 154855.70 4420.24 154855.70 4420.24 0.0000    0.0000  803.649 11.534 ?       ?      ?              ?        
1 1 1 1   6  2  o 320.817 4.2230 24706.66  610.959 24209.58  1046.05 24964.03  752.683 318.257 6.8928 323.378 4.8811 -5.121277      8.446036 
1 1 1 1   6  3  o 167.082 2.5511 6638.44   191.713 6732.04   332.885 6591.99   234.509 167.936 4.1569 166.228 2.9585 1.707962       5.102221 
1 1 1 1   6  4  o 248.339 2.7803 14722.94  329.211 14973.02  468.597 14479.20  462.611 250.421 3.9242 246.256 3.9396 4.165512       5.560500 
1 1 1 1   6  5  o 196.962 2.3402 9259.44   219.789 9225.02   309.843 9294.30   311.825 196.594 3.3051 197.330 3.3139 -0.7362518     4.680354 
1 1 1 1   6  6  o 211.313 3.0349 10752.08  288.958 10944.78  356.375 10382.25  493.701 214.152 3.4898 208.475 4.9663 5.677109       6.069808 
1 1 1 1   6  7  o 382.870 4.9263 34827.57  844.502 34392.27  1027.22 35735.33  1483.39 379.405 5.6778 386.336 8.0521 -6.931122      9.852596 
1 1 1 1   6  8  o 287.211 3.8723 19927.67  502.392 20434.34  622.542 18981.54  850.716 292.588 4.4620 281.833 6.3301 10.75516       7.744658 
1 1 1 1   6  9  o 99.958  1.6708 2382.78   79.629  2433.18   113.144 2333.31   112.089 101.005 2.3491 98.910  2.3765 2.094986       3.341578 
1 1 1 1   6  10 o 784.732 11.322 148058.50 4236.55 0.0000    0.0000  148058.50 4236.55 ?       ?      784.732 11.322 ?              ?        
1 1 1 1   6  11 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   6  12 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   6  13 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   6  14 o 160.168 2.9692 6131.75   226.777 0.0000    0.0000  6131.75   226.777 ?       ?      160.168 2.9692 ?              ?        
1 1 1 1   6  15 o 225.078 3.7212 12141.25  399.387 0.0000    0.0000  12141.25  399.387 ?       ?      225.078 3.7212 ?              ?        
1 1 1 1   6  16 f 163.383 3.0211 6395.12   235.370 6395.12   235.370 0.0000    0.0000  163.383 3.0211 ?       ?      ?              ?        
1 1 1 1   6  17 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   6  18 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   6  19 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   6  20 o 100.656 1.8137 2443.59   87.049  2458.90   122.829 2428.14   123.384 100.979 2.5509 100.333 2.5789 0.6460419      3.627331 
1 1 1 1   6  21 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   6  22 o 30.499  2.9836 229.961   43.392  229.961   43.392  0.0000    0.0000  30.499  2.9836 ?       ?      ?              ?        
1 1 1 1   6  23 o 10.721  3.0199 16.560    24.845  38.615    33.815  -9.3143   36.626  12.416  4.4715 9.0255  4.0602 3.390164       6.039872 
1 1 1 1   6  24 o 59.833  3.4893 969.989   99.553  969.989   99.553  0.0000    0.0000  59.833  3.4893 ?       ?      ?              ?        
1 1 1 1   7  0  o 71.407  1.4510 1216.13   49.402  1204.98   70.108  1227.13   69.626  71.082  2.0684 71.733  2.0355 -0.6507111     2.901960 
1 1 1 1   7  1  o 296.006 3.2126 20915.46  453.427 21242.10  645.231 20596.78  637.328 298.290 4.5362 293.723 4.5503 4.567017       6.425188 
1 1 1 1   7  2  o 440.340 4.5803 46332.68  961.251 48062.19  1385.76 44728.70  1334.52 448.251 6.4831 432.429 6.4718 15.82172       9.160546 
1 1 1 1   7  3  o 133.794 1.8403 4265.02   117.322 4058.18   162.783 4488.60   169.243 130.423 2.6174 137.166 2.5875 -6.743317      3.680503 
1 1 1 1   7  4  o 34.670  1.9276 303.355   29.404  239.642   49.459  338.183   36.567  31.686  3.2734 37.654  2.0366 -5.967670      3.855238 
1 1 1 1   7  5  o 197.985 3.3259 9333.39   313.465 8697.30   429.930 10055.28  458.013 190.805 4.7253 205.165 4.6816 -14.35957      6.651724 
1 1 1 1   7  6  o 405.330 6.0125 39366.42  1162.09 39219.95  1639.52 39514.30  1647.39 404.574 8.4984 406.087 8.5074 -1.513214      12.02490 
1 1 1 1   7  7  o 432.494 5.5276 44878.34  1075.87 45117.78  1321.05 44406.74  1853.98 434.477 6.3763 430.512 9.0310 3.965729       11.05519 
1 1 1 1   7  8  o 222.819 5.1434 11854.99  546.491 0.0000    0.0000  11854.99  546.491 ?       ?      222.819 5.1434 ?              ?        
1 1 1 1   7  9  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   7  10 o 425.906 6.2897 43374.80  1277.40 0.0000    0.0000  43374.80  1277.40 ?       ?      425.906 6.2897 ?              ?        
1 1 1 1   7  11 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   7  12 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   7  13 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   7  14 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   7  15 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   7  16 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   7  17 o 35.322  2.2113 298.624   36.368  294.462   46.501  305.181   58.360  35.035  2.7834 35.609  3.4370 -0.5745163     4.422683 
1 1 1 1   7  18 o 55.030  2.4421 726.623   64.082  726.623   64.082  0.0000    0.0000  55.030  2.4421 ?       ?      ?              ?        
1 1 1 1   7  19 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   7  20 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   7  21 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   7  22 o 42.651  1.9473 449.902   39.468  481.881   55.139  416.301   56.519  44.282  2.6113 41.021  2.8894 3.260258       3.894509 
1 1 1 1   7  23 o 42.291  1.9675 449.954   39.625  437.204   54.393  464.374   57.844  41.691  2.7360 42.890  2.8283 -1.199291      3.935081 
1 1 1 1   7  24 o 71.078  3.5457 1388.56   120.175 1388.56   120.175 0.0000    0.0000  71.078  3.5457 ?       ?      ?              ?        
1 1 1 1   8  0  o 192.019 2.2957 8798.94   210.201 8775.50   297.435 8822.33   297.104 191.764 3.2527 192.275 3.2404 -0.5116730     4.591355 
1 1 1 1   8  1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   8  2  o 278.528 3.0506 18520.79  405.057 18067.70  565.127 18999.48  580.873 275.027 4.3091 282.029 4.3192 -7.001465      6.101162 
1 1 1 1   8  3  o 249.257 2.7889 14835.45  331.467 14726.10  466.095 14947.34  471.481 248.329 3.9361 250.186 3.9520 -1.856888      5.577760 
1 1 1 1   8  4  o 323.471 4.2524 25071.67  618.714 25159.83  758.946 24896.98  1068.33 324.496 4.9048 322.447 6.9481 2.049255       8.504892 
1 1 1 1   8  5  o 159.092 2.4962 6042.89   178.354 6048.53   218.277 6031.56   309.376 159.228 2.8748 158.956 4.0816 0.2720490      4.992385 
1 1 1 1   8  6  o 353.736 4.6052 29974.64  732.848 30100.58  899.230 29725.56  1264.62 355.001 5.3120 352.471 7.5241 2.529938       9.210308 
1 1 1 1   8  7  o 305.533 4.0656 22460.63  560.136 22807.69  690.964 21795.35  956.651 309.097 4.6879 301.970 6.6437 7.126984       8.131104 
1 1 1 1   8  8  o 349.345 7.4391 29187.45  1239.24 0.0000    0.0000  29187.45  1239.24 ?       ?      349.345 7.4391 ?              ?        
1 1 1 1   8  9  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   8  10 o 262.399 5.8428 16461.80  731.086 16461.80  731.086 0.0000    0.0000  262.399 5.8428 ?       ?      ?              ?        
1 1 1 1   8  11 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   8  12 o 53.563  3.1949 685.423   81.603  0.0000    0.0000  685.423   81.603  ?       ?      53.563  3.1949 ?              ?        
1 1 1 1   8  13 o 79.680  3.1881 1517.76   121.132 1517.76   121.132 0.0000    0.0000  79.680  3.1881 ?       ?      ?              ?        
1 1 1 1   8  14 o 111.127 3.4851 2956.19   184.680 2956.19   184.680 0.0000    0.0000  111.127 3.4851 ?       ?      ?              ?        
1 1 1 1   8  15 o 156.189 2.9516 5839.16   219.828 0.0000    0.0000  5839.16   219.828 ?       ?      156.189 2.9516 ?              ?        
1 1 1 1   8  16 o 90.163  3.6729 1954.69   157.914 1954.69   157.914 0.0000    0.0000  90.163  3.6729 ?       ?      ?              ?        
1 1 1 1   8  17 o 48.551  4.1114 570.269   95.186  570.269   95.186  0.0000    0.0000  48.551  4.1114 ?       ?      ?              ?        
1 1 1 1   8  18 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   8  19 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   8  20 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   8  21 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   8  22 o 54.136  1.8182 723.787   46.675  811.474   66.161  636.905   65.857  57.513  2.4124 50.759  2.7209 6.754204       3.636332 
1 1 1 1   8  23 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   8  24 o 11.876  2.9400 25.911    25.120  -20.3353  33.918  82.095    37.385  7.7165  3.6239 16.036  4.6305 -8.319283      5.879928 
1 1 1 1   9  0  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   9  1  o 313.526 3.3734 23490.30  504.331 23598.99  714.481 23382.38  711.988 314.249 4.7680 312.803 4.7733 1.446320       6.746719 
1 1 1 1   9  2  o 164.181 2.0697 6426.20   161.962 6203.11   225.198 6665.22   233.104 161.232 2.9291 167.130 2.9249 -5.897888      4.139408 
1 1 1 1   9  3  o 355.495 4.6124 30148.65  735.485 29974.15  897.640 30505.09  1282.93 354.147 5.3154 356.843 7.5395 -2.696045      9.224852 
1 1 1 1   9  4  o 324.240 4.9172 25133.79  759.963 24378.97  1057.55 25939.80  1092.82 319.211 6.9477 329.269 6.9601 -10.05795      9.834318 
1 1 1 1   9  5  o 366.090 4.4749 32074.72  676.662 32114.46  781.791 31956.04  1351.00 366.775 4.4700 365.405 7.7535 1.370117       8.949763 
1 1 1 1   9  6  o 645.747 7.5665 97319.24  1981.37 94935.91  2255.90 105362.80 4144.29 629.997 7.5093 661.498 13.138 -31.50153      15.13292 
1 1 1 1   9  7  o 220.669 2.9375 11615.60  309.100 11615.60  309.100 0.0000    0.0000  220.669 2.9375 ?       ?      ?              ?        
1 1 1 1   9  8  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   9  9  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   9  10 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   9  11 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   9  12 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   9  13 o 220.705 2.5819 11640.88  271.528 11147.10  375.900 12179.63  392.643 215.818 3.6526 225.593 3.6500 -9.774643      5.163717 
1 1 1 1   9  14 o 62.099  1.6438 921.255   48.675  931.495   68.883  911.043   68.790  62.444  2.3134 61.753  2.3361 0.6905174      3.287673 
1 1 1 1   9  15 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   9  16 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   9  17 o 65.960  2.4011 1043.00   75.523  1043.00   75.523  0.0000    0.0000  65.960  2.4011 ?       ?      ?              ?        
1 1 1 1   9  18 o 60.524  1.7583 880.128   50.727  908.995   71.832  851.411   71.647  61.521  2.4486 59.527  2.5241 1.994061       3.516593 
1 1 1 1   9  19 o 122.771 2.6947 3635.01   157.760 3635.01   157.760 0.0000    0.0000  122.771 2.6947 ?       ?      ?              ?        
1 1 1 1   9  20 o 85.415  1.7714 1764.74   72.116  1829.60   102.138 1700.26   101.838 87.001  2.4620 83.830  2.5476 3.171753       3.542801 
1 1 1 1   9  21 o 84.485  3.4604 1773.00   139.406 0.0000    0.0000  1773.00   139.406 ?       ?      84.485  3.4604 ?              ?        
1 1 1 1   9  22 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   9  23 o 22.698  2.8808 142.776   30.485  137.634   43.667  147.665   42.579  22.007  4.3153 23.389  3.8177 -1.381771      5.761641 
1 1 1 1   9  24 o 39.154  2.9329 411.962   54.760  411.962   54.760  0.0000    0.0000  39.154  2.9329 ?       ?      ?              ?        
1 1 1 1   10 0  f 99.942  1.9469 2342.29   87.788  2261.91   107.059 2507.29   153.374 97.379  2.3056 102.505 3.1378 -5.126404      3.893778 
1 1 1 1   10 1  o 214.668 3.5069 10997.99  358.978 10997.99  358.978 0.0000    0.0000  214.668 3.5069 ?       ?      ?              ?        
1 1 1 1   10 2  o 362.338 5.4112 31370.54  934.959 31370.54  934.959 0.0000    0.0000  362.338 5.4112 ?       ?      ?              ?        
1 1 1 1   10 3  o 234.507 3.2650 13199.16  344.571 13340.60  423.627 12922.64  592.325 236.430 3.7575 232.583 5.3407 3.847092       6.530089 
1 1 1 1   10 4  o 121.251 2.4917 3502.51   143.921 3294.06   199.511 3728.68   207.812 117.495 3.5610 125.008 3.4862 -7.513100      4.983376 
1 1 1 1   10 5  o 220.339 3.1330 11729.64  311.494 12042.19  385.664 11143.18  528.295 224.655 3.6001 216.023 5.1285 8.631134       6.265986 
1 1 1 1   10 6  o 194.631 3.1149 9036.77   289.089 9036.77   289.089 0.0000    0.0000  194.631 3.1149 ?       ?      ?              ?        
1 1 1 1   10 7  o 211.406 3.0694 10854.41  293.068 11286.09  364.555 10065.74  492.753 217.491 3.5151 205.320 5.0329 12.17110       6.138874 
1 1 1 1   10 8  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   10 9  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   10 10 o 190.369 3.2615 8652.07   296.068 8652.07   296.068 0.0000    0.0000  190.369 3.2615 ?       ?      ?              ?        
1 1 1 1   10 11 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   10 12 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   10 13 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   10 14 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   10 15 o 103.808 1.7555 2576.56   86.864  2484.15   121.178 2674.24   124.582 101.893 2.4940 105.723 2.4712 -3.830009      3.510954 
1 1 1 1   10 16 o 86.661  3.6175 1808.92   149.491 0.0000    0.0000  1808.92   149.491 ?       ?      86.661  3.6175 ?              ?        
1 1 1 1   10 17 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   10 18 o 55.464  1.7767 739.935   46.954  770.584   66.276  709.050   66.530  56.628  2.4544 54.300  2.5694 2.328362       3.553315 
1 1 1 1   10 19 o 96.119  2.5300 2227.34   115.960 0.0000    0.0000  2227.34   115.960 ?       ?      96.119  2.5300 ?              ?        
1 1 1 1   10 20 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   10 21 o 61.240  2.1604 947.032   60.006  1000.90   75.570  855.110   98.718  64.022  2.4754 58.458  3.5414 5.564285       4.320747 
1 1 1 1   10 22 o 45.348  2.6186 511.475   56.626  511.475   56.626  0.0000    0.0000  45.348  2.6186 ?       ?      ?              ?        
1 1 1 1   10 23 o 25.404  2.6775 178.493   30.897  219.497   44.113  139.011   43.287  28.859  3.2056 21.949  4.2896 6.909746       5.355008 
1 1 1 1   10 24 o 27.893  2.4224 221.321   32.206  227.855   46.387  215.241   44.748  28.270  3.4411 27.516  3.4104 0.7536449      4.844775 
1 1 1 1   11 0  o 324.124 4.0101 25056.24  536.729 25010.77  619.548 25193.03  1074.56 323.709 4.0136 324.539 6.9436 -0.8300476     8.020154 
1 1 1 1   11 1  o 422.247 5.3627 41467.14  1000.85 39601.52  1194.92 45852.54  1832.02 407.049 6.1562 437.444 8.7827 -30.39459      10.72536 
1 1 1 1   11 2  o 215.154 3.0762 11193.56  298.428 11509.13  369.366 10600.30  506.449 219.622 3.5270 210.686 5.0410 8.935486       6.152334 
1 1 1 1   11 3  o 170.235 2.6302 7043.73   201.709 7331.21   250.320 6511.42   340.621 175.305 2.9945 165.165 4.3249 10.14018       5.260337 
1 1 1 1   11 4  o 376.307 5.6114 33840.02  1006.26 32554.96  1393.53 35240.13  1454.57 368.854 7.9228 383.760 7.9487 -14.90598      11.22284 
1 1 1 1   11 5  o 80.724  1.8269 1603.48   60.453  1653.94   70.137  1457.64   119.229 83.281  1.7661 78.168  3.1987 5.113708       3.653875 
1 1 1 1   11 6  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   11 7  o 223.477 3.1689 12020.41  318.863 12226.46  392.890 11622.80  545.776 226.355 3.6400 220.599 5.1883 5.755630       6.337859 
1 1 1 1   11 8  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   11 9  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   11 10 f 133.695 1.8898 4265.74   120.433 4436.17   171.660 4100.54   169.008 136.326 2.6406 131.064 2.7042 5.262146       3.779654 
1 1 1 1   11 11 o 142.432 3.9786 4854.50   270.218 0.0000    0.0000  4854.50   270.218 ?       ?      142.432 3.9786 ?              ?        
1 1 1 1   11 12 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   11 13 o 80.598  1.6463 1551.71   63.264  1546.64   88.708  1556.96   90.249  80.465  2.3119 80.731  2.3443 -0.2659225     3.292537 
1 1 1 1   11 14 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   11 15 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   11 16 o 134.660 2.4760 4500.45   148.773 4779.81   184.226 3976.70   252.248 141.126 2.7376 128.193 4.1265 12.93239       4.951976 
1 1 1 1   11 17 o 99.441  1.7669 2374.84   83.738  2472.67   118.719 2277.98   118.130 101.492 2.4531 97.389  2.5437 4.102280       3.533823 
1 1 1 1   11 18 o 58.317  1.7527 819.506   48.643  853.812   67.698  782.889   69.940  59.601  2.3820 57.034  2.5717 2.567074       3.505341 
1 1 1 1   11 19 o 78.003  3.8450 1492.72   143.019 1492.72   143.019 0.0000    0.0000  78.003  3.8450 ?       ?      ?              ?        
1 1 1 1   11 20 o 76.498  2.5269 1421.26   92.178  0.0000    0.0000  1421.26   92.178  ?       ?      76.498  2.5269 ?              ?        
1 1 1 1   11 21 o 51.591  3.4534 668.823   84.956  0.0000    0.0000  668.823   84.956  ?       ?      51.591  3.4534 ?              ?        
1 1 1 1   11 22 o 43.810  2.6468 480.758   55.295  0.0000    0.0000  480.758   55.295  ?       ?      43.810  2.6468 ?              ?        
1 1 1 1   11 23 o 9.8322  2.9652 12.158    24.730  1.6021    34.206  23.717    35.794  9.0055  3.9958 10.659  4.3821 -1.653316      5.930399 
1 1 1 1   12 0  o 148.087 2.9741 5231.32   210.020 5231.32   210.020 0.0000    0.0000  148.087 2.9741 ?       ?      ?              ?        
1 1 1 1   12 1  o 387.938 5.3013 35940.59  980.673 35940.59  980.673 0.0000    0.0000  387.938 5.3013 ?       ?      ?              ?        
1 1 1 1   12 2  o 323.414 4.2490 24979.49  617.017 24959.07  754.669 25020.65  1071.60 323.327 4.8948 323.501 6.9467 -0.1746521     8.497948 
1 1 1 1   12 3  o 215.583 3.0317 11801.76  273.695 12729.36  325.590 9567.46   505.315 231.005 2.9558 200.162 5.2942 30.84305       6.063405 
1 1 1 1   12 4  o 274.122 4.2627 17932.95  556.905 17293.63  773.044 18622.74  802.973 269.049 6.0255 279.196 6.0313 -10.14706      8.525425 
1 1 1 1   12 5  o 227.878 3.2016 12452.49  328.225 12569.27  403.260 12223.28  564.967 229.514 3.6846 226.243 5.2368 3.271210       6.403182 
1 1 1 1   12 6  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   12 7  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   12 8  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   12 9  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   12 10 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   12 11 o 174.542 4.4235 7300.42   368.169 0.0000    0.0000  7300.42   368.169 ?       ?      174.542 4.4235 ?              ?        
1 1 1 1   12 12 o 135.017 1.9111 4356.75   123.032 4428.80   173.973 4284.68   174.013 136.137 2.6799 133.898 2.7254 2.238632       3.822267 
1 1 1 1   12 13 f 114.169 1.7922 3115.91   97.561  3113.43   136.999 3118.47   138.966 114.125 2.5174 114.213 2.5516 -0.8821106E-01 3.584404 
1 1 1 1   12 14 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   12 15 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   12 16 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   12 17 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   12 18 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   12 19 o 79.892  2.4659 1542.60   93.942  0.0000    0.0000  1542.60   93.942  ?       ?      79.892  2.4659 ?              ?        
1 1 1 1   12 20 o 65.256  2.5432 1037.49   79.139  0.0000    0.0000  1037.49   79.139  ?       ?      65.256  2.5432 ?              ?        
1 1 1 1   12 21 o 31.657  4.1280 260.346   62.315  0.0000    0.0000  260.346   62.315  ?       ?      31.657  4.1280 ?              ?        
1 1 1 1   12 22 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   12 23 o 14.360  3.2335 73.789    31.878  -29.1519  68.093  102.685   36.076  10.288  4.9189 18.433  4.1983 -8.144150      6.466916 
1 1 1 1   13 0  o 329.030 4.7636 25844.60  747.397 25844.60  747.397 0.0000    0.0000  329.030 4.7636 ?       ?      ?              ?        
1 1 1 1   13 1  o 139.105 2.2489 4387.61   139.033 4028.10   165.652 5244.43   255.733 129.954 2.6732 148.257 3.6173 -18.30354      4.497892 
1 1 1 1   13 2  o 296.453 3.7692 21492.22  466.178 22062.30  544.987 19937.55  899.992 304.074 3.7586 288.833 6.5345 15.24130       7.538324 
1 1 1 1   13 3  o 259.267 3.6044 16477.07  423.993 17605.66  534.745 14566.31  695.794 271.607 4.1288 246.927 5.9092 24.67937       7.208736 
1 1 1 1   13 4  o 316.255 4.8255 23840.30  726.598 25495.71  1061.71 22381.95  996.516 326.550 6.8183 305.959 6.8303 20.59122       9.650991 
1 1 1 1   13 5  o 462.972 5.8505 50432.14  1204.15 48902.75  1449.33 53840.87  2163.73 452.201 6.7213 473.744 9.5780 -21.54266      11.70106 
1 1 1 1   13 6  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   13 7  o 261.490 2.9091 16327.72  362.716 16574.49  515.671 16086.08  510.286 263.446 4.1049 259.533 4.1232 3.912445       5.818174 
1 1 1 1   13 8  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   13 9  o 88.264  1.6273 1859.34   68.486  1882.86   97.025  1836.00   96.683  88.820  2.2908 87.707  2.3117 1.113083       3.254525 
1 1 1 1   13 10 o 117.565 1.7872 3300.25   100.181 3277.84   140.525 3323.42   142.859 117.160 2.5153 117.970 2.5395 -0.8100128     3.574354 
1 1 1 1   13 11 o 160.494 2.9724 6157.29   227.481 0.0000    0.0000  6157.29   227.481 ?       ?      160.494 2.9724 ?              ?        
1 1 1 1   13 12 o 106.561 1.7470 2713.94   88.716  2839.58   125.926 2590.14   125.005 109.015 2.4224 104.107 2.5180 4.907249       3.494094 
1 1 1 1   13 13 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   13 14 o 151.766 2.0470 5520.88   148.133 5476.96   208.056 5566.03   210.959 151.157 2.8865 152.376 2.9033 -1.219299      4.094052 
1 1 1 1   13 15 f 105.096 1.7679 2647.27   88.538  2783.88   126.153 2514.67   124.290 107.777 2.4546 102.414 2.5450 5.363358       3.535882 
1 1 1 1   13 16 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   13 17 o 81.166  1.7287 1584.16   66.870  1607.29   93.463  1559.91   95.715  81.785  2.3965 80.546  2.4921 1.239830       3.457406 
1 1 1 1   13 18 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   13 19 o 10.013  4.1753 7.3076    33.137  0.0000    0.0000  7.3076    33.137  ?       ?      10.013  4.1753 ?              ?        
1 1 1 1   13 20 o 29.713  2.2824 219.692   32.256  230.376   44.876  208.271   46.396  30.514  3.0842 28.913  3.3652 1.600899       4.564717 
1 1 1 1   13 21 o 40.941  2.5983 416.343   50.725  416.343   50.725  0.0000    0.0000  40.941  2.5983 ?       ?      ?              ?        
1 1 1 1   13 22 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   13 23 o 10.434  3.4289 6.7800    31.429  29.715    77.377  2.2487    34.393  12.098  5.6122 8.7709  3.9412 3.327183       6.857783 
1 1 1 1   14 0  o 385.290 4.9517 34689.52  847.661 33358.44  1017.90 37700.98  1531.06 373.690 5.7123 396.889 8.0899 -23.19839      9.903358 
1 1 1 1   14 1  o 174.474 2.8498 7261.46   237.098 7261.46   237.098 0.0000    0.0000  174.474 2.8498 ?       ?      ?              ?        
1 1 1 1   14 2  f 307.154 4.0155 21460.74  539.833 19979.77  636.560 25253.60  1018.71 289.290 4.6145 325.017 6.5730 -35.72714      8.031017 
1 1 1 1   14 3  o 123.149 2.1347 3509.79   117.497 3323.27   141.423 3925.48   211.121 118.036 2.5126 128.262 3.4518 -10.22598      4.269458 
1 1 1 1   14 4  o 267.388 4.1817 17061.04  532.722 16282.68  735.876 17918.16  772.201 260.991 5.9129 273.784 5.9148 -12.79355      8.363418 
1 1 1 1   14 5  o 276.113 3.7138 18143.51  459.707 18000.54  560.438 18437.53  803.707 274.562 4.2806 277.664 6.0701 -3.101685      7.427649 
1 1 1 1   14 6  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   14 7  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   14 8  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   14 9  o 196.024 3.3388 9186.06   312.087 0.0000    0.0000  9186.06   312.087 ?       ?      196.024 3.3388 ?              ?        
1 1 1 1   14 10 o 199.192 2.3917 9488.38   227.147 9350.18   318.407 9631.61   324.139 197.716 3.3772 200.667 3.3875 -2.951462      4.783350 
1 1 1 1   14 11 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   14 12 o 150.224 2.0195 5398.76   144.645 5334.26   202.652 5465.76   206.521 149.312 2.8463 151.137 2.8656 -1.825592      4.038905 
1 1 1 1   14 13 o 77.670  1.6411 1443.51   60.751  1477.22   85.272  1408.76   86.573  78.596  2.2752 76.744  2.3657 1.852074       3.282257 
1 1 1 1   14 14 o 81.581  2.1519 1633.81   77.208  1502.75   136.182 1695.89   93.726  78.999  3.6151 84.164  2.3354 -5.164772      4.303802 
1 1 1 1   14 15 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   14 16 o 36.791  1.9302 327.135   33.656  366.813   47.445  286.947   47.749  39.069  2.5467 34.514  2.9013 4.554474       3.860433 
1 1 1 1   14 17 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   14 18 o 30.590  2.1420 227.266   31.230  217.752   43.542  237.347   44.817  29.927  3.0511 31.253  3.0072 -1.326162      4.284027 
1 1 1 1   14 19 f 47.780  2.1333 560.543   47.414  555.744   75.608  563.654   60.869  47.462  3.3407 48.097  2.6540 -0.6353073     4.266605 
1 1 1 1   14 20 o 25.643  2.4122 168.019   28.935  194.240   39.774  138.540   42.172  27.961  2.9832 23.326  3.7915 4.634760       4.824353 
1 1 1 1   14 21 o 51.392  2.5038 658.877   61.358  658.877   61.358  0.0000    0.0000  51.392  2.5038 ?       ?      ?              ?        
1 1 1 1   14 22 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   15 0  o 129.067 3.6185 3975.51   222.703 0.0000    0.0000  3975.51   222.703 ?       ?      129.067 3.6185 ?              ?        
1 1 1 1   15 1  o 182.366 2.6760 7606.10   215.988 7098.69   257.074 8823.98   398.274 172.487 3.1255 192.244 4.3446 -19.75732      5.352023 
1 1 1 1   15 2  o 337.568 4.2117 27694.82  591.263 28184.80  688.457 26317.66  1154.19 343.585 4.2020 331.552 7.3004 12.03339       8.423359 
1 1 1 1   15 3  o 171.122 2.6142 7007.35   200.906 7042.79   246.135 6936.61   347.765 171.805 3.0044 170.440 4.2789 1.364899       5.228327 
1 1 1 1   15 4  o 282.771 6.2091 19133.00  837.238 0.0000    0.0000  19133.00  837.238 ?       ?      282.771 6.2091 ?              ?        
1 1 1 1   15 5  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   15 6  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   15 7  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   15 8  o 69.825  1.5514 1164.12   51.639  1184.46   72.586  1143.27   73.479  70.444  2.1609 69.206  2.2266 1.238106       3.102755 
1 1 1 1   15 9  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   15 10 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   15 11 f 172.941 2.1884 7158.98   180.462 7243.17   255.499 7075.16   254.926 173.959 3.0801 171.924 3.1095 2.035828       4.376768 
1 1 1 1   15 12 o 102.013 2.4540 2489.15   119.375 0.0000    0.0000  2489.15   119.375 ?       ?      102.013 2.4540 ?              ?        
1 1 1 1   15 13 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   15 14 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   15 15 o 36.626  1.8687 323.927   32.466  354.146   45.297  292.005   46.556  38.409  2.4732 34.843  2.8020 3.565811       3.737395 
1 1 1 1   15 16 o 36.841  1.9041 326.896   33.420  328.600   46.354  325.052   48.228  36.950  2.6308 36.733  2.7533 0.2164803      3.808142 
1 1 1 1   15 17 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   15 18 o 54.586  2.5312 721.966   65.887  0.0000    0.0000  721.966   65.887  ?       ?      54.586  2.5312 ?              ?        
1 1 1 1   15 19 o 26.637  2.3356 175.120   29.584  160.286   40.225  192.596   43.662  25.409  3.3199 27.864  3.2861 -2.454672      4.671188 
1 1 1 1   15 20 o 42.282  2.6754 443.710   53.942  0.0000    0.0000  443.710   53.942  ?       ?      42.282  2.6754 ?              ?        
1 1 1 1   15 21 o 32.298  2.8718 267.049   44.229  267.049   44.229  0.0000    0.0000  32.298  2.8718 ?       ?      ?              ?        
1 1 1 1   15 22 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   16 0  f 157.705 2.8889 5900.70   216.433 6656.98   319.845 5261.88   293.957 166.971 4.0171 148.440 4.1529 18.53102       5.777884 
1 1 1 1   16 1  o 308.525 4.4384 22737.89  652.976 22737.89  652.976 0.0000    0.0000  308.525 4.4384 ?       ?      ?              ?        
1 1 1 1   16 2  o 151.010 2.6132 5440.98   188.178 5440.98   188.178 0.0000    0.0000  151.010 2.6132 ?       ?      ?              ?        
1 1 1 1   16 3  o 250.632 5.6304 15033.92  672.913 0.0000    0.0000  15033.92  672.913 ?       ?      250.632 5.6304 ?              ?        
1 1 1 1   16 4  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   16 5  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   16 6  o 194.438 4.6788 9055.61   433.808 0.0000    0.0000  9055.61   433.808 ?       ?      194.438 4.6788 ?              ?        
1 1 1 1   16 7  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   16 8  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   16 9  o 78.720  2.2559 1479.92   84.682  0.0000    0.0000  1479.92   84.682  ?       ?      78.720  2.2559 ?              ?        
1 1 1 1   16 10 o 107.369 1.7307 2753.59   88.585  2673.24   123.668 2838.27   126.952 105.761 2.4522 108.978 2.4430 -3.216667      3.461402 
1 1 1 1   16 11 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   16 12 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   16 13 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   16 14 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   16 15 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   16 16 f 31.141  2.0821 235.420   30.774  251.652   42.590  217.686   44.517  32.294  2.7657 29.988  3.1132 2.306129       4.164244 
1 1 1 1   16 17 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   16 18 o 79.940  1.7420 1552.63   66.380  1581.53   93.224  1522.91   94.541  80.719  2.4220 79.160  2.5046 1.558647       3.484088 
1 1 1 1   16 19 o 39.265  1.8672 379.288   34.958  375.995   49.096  382.675   49.789  39.095  2.6335 39.435  2.6477 -0.3392258     3.734427 
1 1 1 1   16 20 o 37.417  2.6539 350.262   47.352  350.262   47.352  0.0000    0.0000  37.417  2.6539 ?       ?      ?              ?        
1 1 1 1   16 21 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   16 22 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   17 0  o 44.303  1.9664 470.118   40.958  372.955   56.860  574.906   59.048  39.525  3.0169 49.082  2.5229 -9.557529      3.932751 
1 1 1 1   17 1  o 153.213 2.8070 5603.50   205.079 5603.50   205.079 0.0000    0.0000  153.213 2.8070 ?       ?      ?              ?        
1 1 1 1   17 2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   17 3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   17 4  o 170.773 3.0320 6966.48   246.903 0.0000    0.0000  6966.48   246.903 ?       ?      170.773 3.0320 ?              ?        
1 1 1 1   17 5  o 157.884 2.0368 5954.95   153.342 6000.56   216.738 5909.25   216.978 158.490 2.8678 157.277 2.8931 1.213226       4.073647 
1 1 1 1   17 6  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   17 7  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   17 8  o 65.892  1.5412 1036.85   48.411  1067.51   68.658  1006.54   68.271  66.861  2.1535 64.922  2.2053 1.939705       3.082321 
1 1 1 1   17 9  o 302.389 4.6880 21992.08  675.977 0.0000    0.0000  21992.08  675.977 ?       ?      302.389 4.6880 ?              ?        
1 1 1 1   17 10 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   17 11 o 74.599  1.6091 1331.14   57.229  1333.16   80.135  1329.04   81.758  74.659  2.2509 74.539  2.3002 0.1205597      3.218299 
1 1 1 1   17 12 o 81.161  3.2443 1583.51   125.560 0.0000    0.0000  1583.51   125.560 ?       ?      81.161  3.2443 ?              ?        
1 1 1 1   17 13 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   17 14 o 79.909  2.3640 1532.58   90.078  0.0000    0.0000  1532.58   90.078  ?       ?      79.909  2.3640 ?              ?        
1 1 1 1   17 15 o 32.736  1.9666 258.672   30.656  266.189   42.654  250.640   44.090  33.240  2.6910 32.232  2.8686 1.008198       3.933281 
1 1 1 1   17 16 f 33.738  1.9371 276.017   31.062  289.328   42.951  261.421   44.976  34.616  2.6021 32.859  2.8704 1.756435       3.874266 
1 1 1 1   17 17 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   17 18 o 49.701  1.7827 602.649   42.231  584.976   58.681  621.636   60.824  48.949  2.5141 50.452  2.5282 -1.503788      3.565443 
1 1 1 1   17 19 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   17 20 o 27.358  3.3435 195.805   43.617  0.0000    0.0000  195.805   43.617  ?       ?      27.358  3.3435 ?              ?        
1 1 1 1   17 21 o 14.980  3.6655 72.115    28.600  69.050    32.018  84.212    63.616  14.965  4.2743 14.995  5.9559 -0.2978325E-01 7.330955 
1 1 1 1   18 0  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   18 1  o 74.427  2.0906 1321.99   74.195  1321.99   74.195  0.0000    0.0000  74.427  2.0906 ?       ?      ?              ?        
1 1 1 1   18 2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   18 3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   18 4  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   18 5  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   18 6  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   18 7  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   18 8  o 75.065  2.2153 1346.18   79.295  0.0000    0.0000  1346.18   79.295  ?       ?      75.065  2.2153 ?              ?        
1 1 1 1   18 9  o 133.218 2.6739 4246.56   169.859 0.0000    0.0000  4246.56   169.859 ?       ?      133.218 2.6739 ?              ?        
1 1 1 1   18 10 o 127.330 1.8556 3881.75   112.642 3993.95   160.086 3771.72   158.527 129.158 2.5993 125.503 2.6489 3.654808       3.711174 
1 1 1 1   18 11 o 49.345  1.6218 583.140   38.144  597.943   53.673  568.034   54.219  49.982  2.2520 48.709  2.3343 1.273090       3.243532 
1 1 1 1   18 12 o 45.125  2.1311 515.062   42.551  571.563   53.115  413.826   71.097  48.842  2.2806 41.408  3.6007 7.433411       4.262136 
1 1 1 1   18 13 o 74.170  1.6582 1320.61   58.612  1358.99   82.375  1281.26   83.413  75.271  2.2950 73.068  2.3940 2.203529       3.316385 
1 1 1 1   18 14 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   18 15 o 38.281  2.5877 353.402   47.236  353.402   47.236  0.0000    0.0000  38.281  2.5877 ?       ?      ?              ?        
1 1 1 1   18 16 o 43.503  1.7826 458.534   36.889  495.425   52.199  421.729   52.138  45.279  2.4176 41.727  2.6204 3.551838       3.565256 
1 1 1 1   18 17 o 18.755  5.0391 93.980    46.029  0.0000    0.0000  93.980    46.029  ?       ?      18.755  5.0391 ?              ?        
1 1 1 1   18 18 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   18 19 o 11.581  2.8208 31.249    21.309  54.282    28.192  0.5544    32.545  14.071  4.0081 9.0914  3.9703 4.979275       5.641593 
1 1 1 1   18 20 o 16.392  3.1488 80.630    25.175  79.725    33.947  81.736    37.526  16.408  4.2903 16.377  4.6102 0.3145218E-01  6.297631 
1 1 1 1   18 21 o 25.159  3.4066 244.679   35.404  287.362   41.866  137.533   66.332  32.830  2.6743 17.488  6.2665 15.34176       6.813268 
1 1 1 1   19 0  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   19 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   19 2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   19 3  o 32.439  2.1224 251.212   32.830  251.212   32.830  0.0000    0.0000  32.439  2.1224 ?       ?      ?              ?        
1 1 1 1   19 4  o 169.902 3.0184 6901.95   244.546 0.0000    0.0000  6901.95   244.546 ?       ?      169.902 3.0184 ?              ?        
1 1 1 1   19 5  o 259.985 4.1094 16208.17  509.459 16208.17  509.459 0.0000    0.0000  259.985 4.1094 ?       ?      ?              ?        
1 1 1 1   19 6  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   19 7  o 45.093  2.9281 486.651   62.962  0.0000    0.0000  486.651   62.962  ?       ?      45.093  2.9281 ?              ?        
1 1 1 1   19 8  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   19 9  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   19 10 o 67.522  1.5848 1090.51   50.921  1190.72   73.116  996.123   70.958  70.540  2.1737 64.505  2.3069 6.035843       3.169655 
1 1 1 1   19 11 o 64.747  1.5834 1003.97   48.879  989.000   68.413  1019.57   69.859  64.256  2.2328 65.239  2.2456 -0.9837799     3.166709 
1 1 1 1   19 12 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   19 13 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   19 14 o 33.790  1.9831 275.635   31.937  264.083   44.842  287.528   45.498  33.066  2.8440 34.515  2.7644 -1.448868      3.966135 
1 1 1 1   19 15 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   19 16 o 66.749  2.3876 1079.94   75.996  0.0000    0.0000  1079.94   75.996  ?       ?      66.749  2.3876 ?              ?        
1 1 1 1   19 17 o 51.498  2.1397 674.171   49.206  714.156   61.048  600.023   83.132  54.104  2.3662 48.892  3.5657 5.212143       4.279439 
1 1 1 1   19 18 o 34.013  1.9692 288.649   31.730  247.733   44.031  332.852   45.766  31.420  2.9388 36.606  2.6218 -5.186813      3.938364 
1 1 1 1   19 19 o 33.061  2.0413 282.094   31.931  308.852   44.229  252.965   46.147  34.886  2.6588 31.236  3.0982 3.650038       4.082648 
1 1 1 1   19 20 o 26.428  2.3134 191.802   28.886  215.314   40.535  167.542   41.174  28.353  2.9981 24.503  3.5239 3.850391       4.626761 
1 1 1 1   20 0  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   20 1  o 145.316 2.7453 5047.19   190.235 5047.19   190.235 0.0000    0.0000  145.316 2.7453 ?       ?      ?              ?        
1 1 1 1   20 2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   20 3  o 48.063  2.0450 551.603   46.869  551.603   46.869  0.0000    0.0000  48.063  2.0450 ?       ?      ?              ?        
1 1 1 1   20 4  o 136.402 2.6548 4448.28   172.676 0.0000    0.0000  4448.28   172.676 ?       ?      136.402 2.6548 ?              ?        
1 1 1 1   20 5  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   20 6  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   20 7  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   20 8  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   20 9  o 12.555  3.1040 23.871    19.504  58.580    43.581  15.178    21.810  15.728  5.0915 9.3812  3.5519 6.347030       6.207953 
1 1 1 1   20 10 o 53.507  1.5832 685.643   40.246  767.361   57.829  608.892   56.044  56.608  2.1423 50.405  2.3317 6.202984       3.166465 
1 1 1 1   20 11 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   20 12 o 75.345  2.3123 1362.89   83.077  1362.89   83.077  0.0000    0.0000  75.345  2.3123 ?       ?      ?              ?        
1 1 1 1   20 13 o 42.033  1.7549 425.218   35.109  460.479   50.217  391.499   49.106  43.749  2.4071 40.317  2.5543 3.432487       3.509773 
1 1 1 1   20 14 o 63.850  1.6656 983.046   50.682  1024.08   71.792  942.280   71.559  65.192  2.3094 62.508  2.4008 2.684280       3.331222 
1 1 1 1   20 15 o 22.821  2.3356 128.151   25.294  142.508   35.823  113.876   35.720  24.136  3.1125 21.507  3.4830 2.629200       4.671121 
1 1 1 1   20 16 o 60.306  2.3464 884.949   67.476  884.949   67.476  0.0000    0.0000  60.306  2.3464 ?       ?      ?              ?        
1 1 1 1   20 17 o 44.531  2.3074 530.325   44.105  586.925   54.008  417.012   76.418  48.918  2.3153 40.144  3.9920 8.774147       4.614800 
1 1 1 1   20 18 o 11.496  4.2560 32.100    30.952  0.0000    0.0000  32.100    30.952  ?       ?      11.496  4.2560 ?              ?        
1 1 1 1   20 19 o 11.430  3.0577 34.833    22.853  36.879    30.973  32.388    33.857  11.590  4.2634 11.270  4.3842 0.3199892      6.115393 
1 1 1 1   20 20 o 31.115  2.8415 263.079   42.160  263.079   42.160  0.0000    0.0000  31.115  2.8415 ?       ?      ?              ?        
1 1 1 1   21 0  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   21 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   21 2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   21 3  o 33.907  2.0932 274.688   33.844  274.688   33.844  0.0000    0.0000  33.907  2.0932 ?       ?      ?              ?        
1 1 1 1   21 4  o 72.630  2.0876 1260.53   72.302  0.0000    0.0000  1260.53   72.302  ?       ?      72.630  2.0876 ?              ?        
1 1 1 1   21 5  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   21 6  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   21 7  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   21 8  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   21 9  o 74.942  1.5754 1345.12   56.288  1380.58   80.465  1311.15   78.768  75.909  2.2229 73.974  2.2330 1.934898       3.150832 
1 1 1 1   21 10 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   21 11 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   21 12 o 86.146  3.4308 1801.76   140.931 0.0000    0.0000  1801.76   140.931 ?       ?      86.146  3.4308 ?              ?        
1 1 1 1   21 13 o 22.748  2.1502 125.662   23.312  129.253   32.790  121.992   33.149  23.085  2.9787 22.411  3.1018 0.6738377      4.300467 
1 1 1 1   21 14 o 17.371  2.7222 77.427    22.016  89.411    31.418  65.866    30.860  18.755  3.6443 15.987  4.0449 2.767936       5.444487 
1 1 1 1   21 15 o 21.712  2.4311 116.975   25.164  114.026   35.165  120.069   36.025  21.431  3.4410 21.993  3.4351 -0.5620766     4.862156 
1 1 1 1   21 16 o 15.455  2.6187 64.406    21.358  98.431    28.962  23.845    31.621  19.871  3.0566 11.039  4.2530 8.831344       5.237414 
1 1 1 1   21 17 o 11.185  4.0275 30.314    27.430  30.314    27.430  0.0000    0.0000  11.185  4.0275 ?       ?      ?              ?        
1 1 1 1   21 18 o 13.402  4.4853 52.340    33.720  0.0000    0.0000  52.340    33.720  ?       ?      13.402  4.4853 ?              ?        
1 1 1 1   21 19 o 10.169  2.7711 25.279    20.060  40.679    27.578  7.9749    29.234  11.641  4.0521 8.6967  3.7810 2.944250       5.542112 
1 1 1 1   22 0  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   22 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   22 2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   22 3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   22 4  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   22 5  o 27.341  3.2623 179.642   42.534  179.642   42.534  0.0000    0.0000  27.341  3.2623 ?       ?      ?              ?        
1 1 1 1   22 6  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   22 7  o 107.937 2.4080 2792.79   123.939 0.0000    0.0000  2792.79   123.939 ?       ?      107.937 2.4080 ?              ?        
1 1 1 1   22 8  o 152.527 4.1328 5646.91   300.587 5646.91   300.587 0.0000    0.0000  152.527 4.1328 ?       ?      ?              ?        
1 1 1 1   22 9  o 88.710  2.0703 1914.66   81.000  1843.81   143.891 1947.53   98.003  87.320  3.4557 90.100  2.2810 -2.779762      4.140667 
1 1 1 1   22 10 o 89.110  2.0457 1855.24   80.593  2073.20   147.675 1762.79   96.179  92.553  3.3461 85.666  2.3545 6.887527       4.091407 
1 1 1 1   22 11 o 54.529  2.0213 673.468   48.390  834.104   91.565  611.219   57.000  58.651  3.2740 50.408  2.3714 8.243553       4.042546 
1 1 1 1   22 12 o 74.555  3.5011 1356.99   124.468 1356.99   124.468 0.0000    0.0000  74.555  3.5011 ?       ?      ?              ?        
1 1 1 1   22 13 o 46.850  2.6738 517.640   56.267  825.793   89.490  316.173   72.359  58.092  3.2306 35.609  4.2614 22.48302       5.347543 
1 1 1 1   22 14 o 94.680  3.6555 2233.30   165.040 2233.30   165.040 0.0000    0.0000  94.680  3.6555 ?       ?      ?              ?        
1 1 1 1   22 15 o 57.269  3.5532 827.386   97.034  827.386   97.034  0.0000    0.0000  57.269  3.5532 ?       ?      ?              ?        
1 1 1 1   22 16 o 13.930  3.3908 53.126    26.611  30.932    53.491  60.425    30.676  13.005  5.3531 14.855  4.1634 -1.849648      6.781539 
1 1 1 1   22 17 o 19.996  6.2128 136.341   65.483  136.341   65.483  0.0000    0.0000  19.996  6.2128 ?       ?      ?              ?        
1 1 1 1   22 18 o 13.847  4.3465 59.479    31.958  0.0000    0.0000  59.479    31.958  ?       ?      13.847  4.3465 ?              ?        
1 1 1 1   23 0  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   23 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   23 2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   23 3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   23 4  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   23 5  o 99.112  1.6579 2343.04   78.011  2676.23   114.339 2052.85   106.705 105.689 2.2687 92.534  2.4183 13.15443       3.315893 
1 1 1 1   23 6  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   23 7  o 101.623 1.6827 2475.47   81.489  2601.53   117.305 2357.90   113.287 104.125 2.3625 99.121  2.3968 5.004593       3.365459 
1 1 1 1   23 8  o 71.529  3.0796 1234.48   105.040 0.0000    0.0000  1234.48   105.040 ?       ?      71.529  3.0796 ?              ?        
1 1 1 1   23 9  f 12.291  4.0965 35.071    28.131  35.071    28.131  0.0000    0.0000  12.291  4.0965 ?       ?      ?              ?        
1 1 1 1   23 10 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   23 11 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   23 12 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   23 13 o 63.830  2.3707 989.689   72.158  989.689   72.158  0.0000    0.0000  63.830  2.3707 ?       ?      ?              ?        
1 1 1 1   23 14 o 71.298  1.6526 1242.07   56.160  1282.73   79.394  1201.35   79.450  72.495  2.2967 70.100  2.3768 2.394913       3.305113 
1 1 1 1   23 15 o 55.986  1.6653 772.786   44.453  762.509   62.356  783.407   63.390  55.610  2.3515 56.361  2.3586 -0.7512207     3.330552 
1 1 1 1   23 16 o 24.074  2.2342 149.915   25.603  138.279   35.521  162.498   36.937  23.060  3.2303 25.089  3.0875 -2.028355      4.468435 
1 1 1 1   23 17 o 20.688  3.0878 161.231   31.887  210.109   38.133  47.594    58.144  28.323  2.8234 13.052  5.4924 15.27185       6.175581 
1 1 1 1   23 18 o 13.383  3.0422 61.260    25.310  23.274    39.524  87.664    32.953  10.235  4.4229 16.531  4.1783 -6.296310      6.084423 
1 1 1 1   24 0  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   24 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   24 2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   24 3  o 99.761  2.3173 2385.99   110.238 2385.99   110.238 0.0000    0.0000  99.761  2.3173 ?       ?      ?              ?        
1 1 1 1   24 4  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   24 5  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   24 6  o 16.312  2.3668 63.883    18.410  0.0000    0.0000  63.883    18.410  ?       ?      16.312  2.3668 ?              ?        
1 1 1 1   24 7  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   24 8  o 31.896  2.5530 245.001   38.830  245.001   38.830  0.0000    0.0000  31.896  2.5530 ?       ?      ?              ?        
1 1 1 1   24 9  o 22.802  1.9991 126.211   21.377  123.039   33.157  128.467   27.964  22.525  3.0870 23.079  2.5409 -0.5541420     3.998224 
1 1 1 1   24 10 o 41.992  1.6503 423.160   32.934  452.072   49.103  399.519   44.402  43.280  2.3792 40.705  2.2876 2.574650       3.300568 
1 1 1 1   24 11 o 67.008  2.3236 1086.15   74.246  1086.15   74.246  0.0000    0.0000  67.008  2.3236 ?       ?      ?              ?        
1 1 1 1   24 12 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   24 13 o 38.225  3.3083 365.682   60.304  0.0000    0.0000  365.682   60.304  ?       ?      38.225  3.3083 ?              ?        
1 1 1 1   24 14 o 19.297  2.4627 96.997    22.000  113.486   31.379  81.055    30.854  21.202  3.1037 17.391  3.8245 3.810661       4.925411 
1 1 1 1   24 15 o 39.409  2.4740 389.349   46.492  389.349   46.492  0.0000    0.0000  39.409  2.4740 ?       ?      ?              ?        
1 1 1 1   24 16 o 28.300  2.0921 211.067   28.114  191.899   39.931  229.909   39.590  26.880  3.1153 29.721  2.7934 -2.841284      4.184288 
1 1 1 1   24 17 o 14.141  3.4147 56.101    25.659  35.307    29.963  113.304   49.695  10.952  4.1591 17.330  5.4169 -6.377528      6.829388 
1 1 1 1   25 0  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   25 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   25 2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   25 3  o 39.399  2.0037 371.964   37.645  371.964   37.645  0.0000    0.0000  39.399  2.0037 ?       ?      ?              ?        
1 1 1 1   25 4  o 61.014  2.9772 897.983   86.621  897.983   86.621  0.0000    0.0000  61.014  2.9772 ?       ?      ?              ?        
1 1 1 1   25 5  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   25 6  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   25 7  o 53.934  2.2277 699.513   57.293  699.513   57.293  0.0000    0.0000  53.934  2.2277 ?       ?      ?              ?        
1 1 1 1   25 8  o 28.202  2.3340 207.965   29.014  251.261   37.485  143.268   45.823  32.271  2.4359 24.132  3.9820 8.139074       4.667993 
1 1 1 1   25 9  o 34.965  1.6709 290.822   27.639  342.763   42.113  251.520   36.633  37.668  2.3445 32.261  2.3813 5.407406       3.341762 
1 1 1 1   25 10 o 48.832  1.5906 575.843   36.944  592.366   54.512  561.807   50.242  49.458  2.3114 48.205  2.1857 1.253277       3.181164 
1 1 1 1   25 11 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   25 12 f 36.265  2.4049 322.157   41.588  0.0000    0.0000  322.157   41.588  ?       ?      36.265  2.4049 ?              ?        
1 1 1 1   25 13 o 54.245  3.2188 747.019   83.260  747.019   83.260  0.0000    0.0000  54.245  3.2188 ?       ?      ?              ?        
1 1 1 1   25 14 o 22.116  2.1558 125.635   22.716  132.999   32.603  118.688   31.667  22.769  3.0028 21.463  3.0941 1.306637       4.311666 
1 1 1 1   25 15 f 14.510  2.7714 58.334    21.551  97.322    32.140  26.485    29.049  18.527  3.7662 10.492  4.0667 8.035319       5.542831 
1 1 1 1   25 16 o 23.318  2.2951 151.389   25.453  141.032   36.077  161.653   35.915  22.382  3.3803 24.254  3.1054 -1.871914      4.590214 
1 1 1 1   26 0  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   26 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   26 2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   26 3  f 22.922  2.1014 126.139   22.969  126.139   22.969  0.0000    0.0000  22.922  2.1014 ?       ?      ?              ?        
1 1 1 1   26 4  o 33.472  2.0834 269.059   33.253  269.059   33.253  0.0000    0.0000  33.472  2.0834 ?       ?      ?              ?        
1 1 1 1   26 5  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   26 6  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   26 7  o 38.412  2.0414 355.224   37.393  0.0000    0.0000  355.224   37.393  ?       ?      38.412  2.0414 ?              ?        
1 1 1 1   26 8  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   26 9  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   26 10 o 37.590  1.6451 342.644   29.352  361.101   44.076  327.937   39.345  38.468  2.4028 36.712  2.2475 1.756260       3.290117 
1 1 1 1   26 11 o 27.351  1.8477 182.810   23.975  209.300   35.883  161.451   32.222  29.134  2.5829 25.568  2.6428 3.565865       3.695385 
1 1 1 1   26 12 o 23.999  2.0555 144.623   23.491  152.827   34.328  137.399   32.214  24.631  2.9227 23.368  2.8909 1.262800       4.110942 
1 1 1 1   26 13 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   26 14 o 47.433  1.7305 573.007   39.106  602.468   56.685  546.252   54.020  48.596  2.4462 46.271  2.4483 2.325439       3.460922 
1 1 1 1   26 15 o 23.489  2.1979 151.952   24.486  138.004   34.937  165.419   34.329  22.234  3.2952 24.744  2.9095 -2.509573      4.395825 
1 1 1 1   27 0  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   27 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   27 2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   27 3  o 18.921  2.1713 86.197    19.590  86.197    19.590  0.0000    0.0000  18.921  2.1713 ?       ?      ?              ?        
1 1 1 1   27 4  o 30.161  2.1291 219.114   30.621  219.114   30.621  0.0000    0.0000  30.161  2.1291 ?       ?      ?              ?        
1 1 1 1   27 5  o 46.008  2.1228 510.371   46.573  510.371   46.573  0.0000    0.0000  46.008  2.1228 ?       ?      ?              ?        
1 1 1 1   27 6  o 23.082  2.6173 129.482   28.807  129.482   28.807  0.0000    0.0000  23.082  2.6173 ?       ?      ?              ?        
1 1 1 1   27 7  o 47.624  2.2075 549.340   50.132  549.340   50.132  0.0000    0.0000  47.624  2.2075 ?       ?      ?              ?        
1 1 1 1   27 8  o 14.019  2.3756 50.616    15.281  50.452    25.215  50.712    19.210  13.934  3.7237 14.105  2.9509 -0.1713133     4.751192 
1 1 1 1   27 9  o 5.6610  2.6951 -24.2362  19.994  -24.2362  19.994  0.0000    0.0000  5.6610  2.6951 ?       ?      ?              ?        
1 1 1 1   27 10 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   27 11 o 51.537  1.6013 655.836   39.312  678.185   57.214  635.850   54.106  52.344  2.2922 50.729  2.2367 1.615459       3.202657 
1 1 1 1   27 12 o 25.197  1.9975 162.475   23.933  165.797   35.318  159.654   32.544  25.376  2.9188 25.019  2.7279 0.3572083      3.995068 
1 1 1 1   27 13 o 8.2666  3.5431 6.2219    24.965  0.0000    0.0000  6.2219    24.965  ?       ?      8.2666  3.5431 ?              ?        
1 1 1 1   27 14 o 24.754  2.1740 168.445   25.621  178.346   36.295  158.611   36.173  25.584  2.9751 23.924  3.1708 1.659187       4.348004 
1 1 1 1   28 0  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   28 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   28 2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   28 3  o 33.025  1.9785 263.030   31.157  263.030   31.157  0.0000    0.0000  33.025  1.9785 ?       ?      ?              ?        
1 1 1 1   28 4  o 51.143  2.0448 631.925   49.866  631.925   49.866  0.0000    0.0000  51.143  2.0448 ?       ?      ?              ?        
1 1 1 1   28 5  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   28 6  o 53.329  2.1495 690.633   54.663  690.633   54.663  0.0000    0.0000  53.329  2.1495 ?       ?      ?              ?        
1 1 1 1   28 7  o 21.583  2.7410 114.938   28.210  114.938   28.210  0.0000    0.0000  21.583  2.7410 ?       ?      ?              ?        
1 1 1 1   28 8  o 26.301  1.7141 162.919   21.028  214.527   34.048  131.095   26.737  29.525  2.4184 23.077  2.4297 6.447948       3.428152 
1 1 1 1   28 9  o 12.196  2.4794 39.424    14.995  38.561    23.968  39.980    19.222  12.088  3.7592 12.304  3.2338 -0.2153893     4.958737 
1 1 1 1   28 10 o 13.122  2.4341 40.555    16.097  76.383    26.733  20.176    20.162  16.853  3.4428 9.3905  3.4420 7.462584       4.868273 
1 1 1 1   28 11 o 20.071  2.0929 102.342   19.794  123.484   30.917  87.657    25.767  21.776  2.9774 18.365  2.9423 3.410807       4.185880 
1 1 1 1   28 12 o 24.815  1.9049 160.313   22.491  175.316   32.911  147.167   30.807  25.926  2.6621 23.704  2.7255 2.221308       3.809875 
1 1 1 1   28 13 o 10.501  3.6370 32.362    22.204  0.0000    0.0000  32.362    22.204  ?       ?      10.501  3.6370 ?              ?        
1 1 1 1   29 0  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   29 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   29 2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   29 3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   29 4  o 60.228  2.0714 881.933   59.491  881.933   59.491  0.0000    0.0000  60.228  2.0714 ?       ?      ?              ?        
1 1 1 1   29 5  o 30.932  3.2154 240.175   47.426  240.175   47.426  0.0000    0.0000  30.932  3.2154 ?       ?      ?              ?        
1 1 1 1   29 6  o 19.963  2.6506 98.897    25.232  98.897    25.232  0.0000    0.0000  19.963  2.6506 ?       ?      ?              ?        
1 1 1 1   29 7  o 27.895  2.4544 193.049   32.647  193.049   32.647  0.0000    0.0000  27.895  2.4544 ?       ?      ?              ?        
1 1 1 1   29 8  o 22.276  2.8469 125.977   30.240  125.977   30.240  0.0000    0.0000  22.276  2.8469 ?       ?      ?              ?        
1 1 1 1   29 9  o 30.257  2.1111 228.091   26.907  257.320   53.081  217.984   31.214  30.972  3.5941 29.543  2.2157 1.429272       4.222177 
1 1 1 1   29 10 o 35.973  2.4480 330.531   41.993  330.531   41.993  0.0000    0.0000  35.973  2.4480 ?       ?      ?              ?        
1 1 1 1   29 11 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   30 0  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   30 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   30 2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   30 3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   30 4  o 17.350  2.2422 74.212    18.551  74.212    18.551  0.0000    0.0000  17.350  2.2422 ?       ?      ?              ?        
1 1 1 1   30 5  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   30 6  o 14.946  3.1688 59.594    21.883  59.594    21.883  0.0000    0.0000  14.946  3.1688 ?       ?      ?              ?        
1 1 1 1   30 7  o 22.361  2.6348 127.426   28.095  127.426   28.095  0.0000    0.0000  22.361  2.6348 ?       ?      ?              ?        
1 1 1 1   30 8  o 9.9645  3.5840 25.509    21.717  25.509    21.717  0.0000    0.0000  9.9645  3.5840 ?       ?      ?              ?        
1 1 1 1   30 9  o 18.841  4.8872 116.592   44.281  116.592   44.281  0.0000    0.0000  18.841  4.8872 ?       ?      ?              ?        
1 1 1 1   30 10 o 5.4452  1.7905 -7.6038   10.342  -19.0327  20.368  -3.6333   12.005  5.7268  2.7247 5.1636  2.3236 0.5632372      3.580902 
1 1 1 1   31 0  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   31 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   31 2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   31 3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   31 4  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   31 5  o 13.118  2.9613 46.508    18.085  46.508    18.085  0.0000    0.0000  13.118  2.9613 ?       ?      ?              ?        
1 1 1 1   31 6  o 24.864  2.3628 157.786   28.014  157.786   28.014  0.0000    0.0000  24.864  2.3628 ?       ?      ?              ?        
1 1 1 1   31 7  o 40.580  2.2624 421.771   43.778  421.771   43.778  0.0000    0.0000  40.580  2.2624 ?       ?      ?              ?        
1 1 1 1   31 8  o 14.355  3.5944 61.752    24.549  61.752    24.549  0.0000    0.0000  14.355  3.5944 ?       ?      ?              ?        
1 1 1 1   32 0  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   32 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   32 2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   32 3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   32 4  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 1   32 5  o 30.158  2.1314 233.016   30.651  233.016   30.651  0.0000    0.0000  30.158  2.1314 ?       ?      ?              ?        
1 1 1 2   0  0  o 369.173 5.5134 32557.61  969.593 32626.39  1372.76 32489.13  1369.67 369.562 7.7976 368.783 7.7965 -0.000000      0.000000 
1 1 1 2   0  1  o 756.869 10.851 137093.91 3912.55 136089.50 5509.90 138115.41 5556.75 754.071 15.338 759.667 15.354 -0.000000      0.000000 
1 1 1 2   0  2  o 677.305 9.7429 109762.90 3143.60 110857.20 4471.12 108693.10 4420.76 680.646 13.788 673.965 13.769 -0.000000      0.000000 
1 1 1 2   0  3  o 309.122 4.7134 22830.47  694.023 23028.43  985.914 22636.03  977.138 310.452 6.6668 307.792 6.6646 -0.000000      0.000000 
1 1 1 2   0  4  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   0  5  o 175.365 3.0673 7351.20   256.135 7435.92   363.840 7267.97   360.641 176.369 4.3321 174.361 4.3436 -0.000000      0.000000 
1 1 1 2   0  6  o 160.400 2.9093 6151.45   222.188 6118.62   313.773 6184.46   314.670 159.970 4.1195 160.831 4.1091 -0.000000      0.000000 
1 1 1 2   0  7  o 311.949 4.7676 23265.95  708.335 23732.37  1012.18 22818.29  991.615 315.016 6.7451 308.882 6.7396 -0.000000      0.000000 
1 1 1 2   0  8  o 243.630 3.8995 14185.94  452.490 14054.46  637.895 14319.11  641.960 242.491 5.5231 244.768 5.5064 -0.000000      0.000000 
1 1 1 2   0  9  o 209.360 3.4914 10474.25  348.102 10319.02  490.183 10632.17  494.426 207.791 4.9535 210.929 4.9217 -0.000000      0.000000 
1 1 1 2   0  10 o 150.214 2.8578 5394.07   204.363 5416.82   290.148 5371.67   287.889 150.528 4.0488 149.900 4.0342 -0.000000      0.000000 
1 1 1 2   0  11 o 268.659 4.2312 17259.23  541.447 17267.64  767.052 17250.87  764.398 268.723 5.9927 268.595 5.9748 -0.000000      0.000000 
1 1 1 2   0  12 o 96.909  3.4229 2249.23   157.729 0.0000    0.0000  2249.23   157.729 96.909  3.4229 96.909  3.4229 -0.000000      0.000000 
1 1 1 2   0  13 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   0  14 o 140.789 2.7767 4736.53   186.253 0.0000    0.0000  4736.53   186.253 140.789 2.7767 140.789 2.7767 -0.000000      0.000000 
1 1 1 2   0  15 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   0  16 o 42.330  2.4986 432.347   50.031  0.0000    0.0000  432.347   50.031  42.330  2.4986 42.330  2.4986 -0.000000      0.000000 
1 1 1 2   0  17 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   0  18 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   0  19 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   0  20 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   0  21 o 46.487  2.6900 525.431   59.172  0.0000    0.0000  525.431   59.172  46.487  2.6900 46.487  2.6900 -0.000000      0.000000 
1 1 1 2   0  22 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   0  23 o 72.581  2.4567 1287.48   84.806  0.0000    0.0000  1287.48   84.806  72.581  2.4567 72.581  2.4567 -0.000000      0.000000 
1 1 1 2   0  24 o 42.291  3.7433 471.042   74.128  0.0000    0.0000  471.042   74.128  42.291  3.7433 42.291  3.7433 -0.000000      0.000000 
1 1 1 2   1  0  o 604.464 6.1592 87246.84  1775.30 87716.53  2518.26 86782.80  2503.11 606.081 8.7134 602.848 8.7075 3.233826       12.31843 
1 1 1 2   1  1  o 511.996 5.2573 62573.61  1283.51 63103.74  1823.36 62052.89  1807.07 514.145 7.4371 509.847 7.4328 4.298615       10.51465 
1 1 1 2   1  2  o 579.802 5.9176 80296.13  1636.09 80287.48  2313.63 80304.79  2313.94 579.770 8.3687 579.833 8.3689 -0.6243896E-01 11.83524 
1 1 1 2   1  3  o 284.110 3.0970 19258.34  419.573 19256.29  593.168 19260.39  593.562 284.095 4.3786 284.125 4.3810 -0.3005981E-01 6.193965 
1 1 1 2   1  4  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   1  5  o 224.038 2.5692 11981.33  274.471 12000.35  388.396 11962.35  387.926 224.216 3.6327 223.860 3.6340 0.3553925      5.138350 
1 1 1 2   1  6  o 179.779 2.2028 7712.54   188.828 7607.39   265.511 7820.16   268.603 178.538 3.1187 181.018 3.1118 -2.479935      4.405583 
1 1 1 2   1  7  o 389.822 4.0942 36314.52  761.003 35809.73  1068.11 36834.95  1084.52 387.072 5.7868 392.573 5.7934 -5.500702      8.188494 
1 1 1 2   1  8  f 172.585 2.1589 7104.13   177.647 7258.76   253.140 6954.08   249.366 174.435 3.0433 170.734 3.0629 3.700760       4.317760 
1 1 1 2   1  9  o 305.061 3.3053 22215.18  480.818 22175.33  679.312 22255.18  680.649 304.787 4.6740 305.335 4.6748 -0.5482178     6.610637 
1 1 1 2   1  10 o 329.055 4.3335 25871.14  641.000 25862.35  784.995 25888.73  1110.43 329.098 5.0022 329.013 7.0778 0.8489990E-01  8.667014 
1 1 1 2   1  11 o 293.140 3.2062 20522.14  448.180 20517.75  633.999 20526.53  633.645 293.108 4.5361 293.171 4.5326 -0.6301880E-01 6.412478 
1 1 1 2   1  12 o 162.161 4.2080 6284.47   325.387 0.0000    0.0000  6284.47   325.387 ?       ?      162.161 4.2080 ?              ?        
1 1 1 2   1  13 o 202.240 2.4253 9773.95   233.858 9985.12   333.630 9569.97   327.896 204.387 3.4232 200.092 3.4366 4.295914       4.850579 
1 1 1 2   1  14 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   1  15 o 47.621  3.1544 542.679   71.630  542.679   71.630  0.0000    0.0000  47.621  3.1544 ?       ?      ?              ?        
1 1 1 2   1  16 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   1  17 o 43.342  1.7764 450.524   36.668  431.048   52.313  469.335   51.412  42.414  2.5866 44.270  2.4355 -1.856041      3.552704 
1 1 1 2   1  18 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   1  19 o 93.182  1.7505 2086.76   77.775  2126.94   110.514 2047.33   109.475 94.074  2.4636 92.290  2.4876 1.784538       3.501057 
1 1 1 2   1  20 o 17.914  2.9269 80.388    26.258  40.961    36.612  122.149   37.680  13.445  4.6694 22.383  3.5302 -8.938602      5.853722 
1 1 1 2   1  21 o 35.851  2.0676 313.857   35.323  304.080   50.282  323.384   49.633  35.280  2.9888 36.421  2.8579 -1.140167      4.135237 
1 1 1 2   1  22 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   1  23 o 40.790  2.6969 417.602   52.457  417.602   52.457  0.0000    0.0000  40.790  2.6969 ?       ?      ?              ?        
1 1 1 2   1  24 o 12.091  3.2730 39.417    25.836  32.193    33.015  50.828    41.497  11.171  4.3340 13.010  4.9057 -1.838854      6.545938 
1 1 1 2   2  0  o 233.250 2.6463 12975.19  294.327 13057.78  417.589 12893.66  414.905 233.988 3.7426 232.513 3.7421 1.475128       5.292514 
1 1 1 2   2  1  o 445.984 4.6253 47464.07  983.592 48084.89  1400.43 46859.69  1381.78 448.862 6.5429 443.107 6.5395 5.755157       9.250651 
1 1 1 2   2  2  o 588.633 6.0058 82772.76  1685.68 81968.72  2371.12 83594.38  2396.92 585.744 8.4892 591.522 8.4977 -5.778748      12.01152 
1 1 1 2   2  3  o 385.884 4.0465 35541.13  744.503 34969.62  1043.46 36133.77  1062.57 382.726 5.7175 389.043 5.7277 -6.317474      8.092978 
1 1 1 2   2  4  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   2  5  o 130.181 1.8277 4039.81   113.391 4244.54   162.737 3846.62   158.081 133.385 2.5586 126.977 2.6108 6.407852       3.655493 
1 1 1 2   2  6  o 137.808 1.8850 4530.96   123.870 4572.53   175.470 4489.67   174.891 138.438 2.6581 137.178 2.6736 1.260620       3.770085 
1 1 1 2   2  7  o 394.297 4.1375 37155.03  777.914 37508.01  1105.43 36808.72  1094.92 396.152 5.8518 392.442 5.8509 3.710114       8.275057 
1 1 1 2   2  8  o 279.214 3.0675 18606.56  408.401 18840.11  581.003 18378.46  574.191 280.946 4.3368 277.482 4.3395 3.463593       6.135100 
1 1 1 2   2  9  f 304.931 3.3056 22192.13  480.615 22558.30  685.090 21837.26  674.420 307.407 4.6736 302.454 4.6762 4.953003       6.611276 
1 1 1 2   2  10 o 187.408 3.2414 8373.39   289.472 8007.74   401.132 8770.72   418.147 183.144 4.5932 191.672 4.5750 -8.527603      6.482881 
1 1 1 2   2  11 o 210.546 2.4847 10577.32  249.432 10371.21  349.651 10790.89  355.933 208.458 3.5175 212.634 3.5104 -4.176270      4.969470 
1 1 1 2   2  12 o 209.205 4.9546 10470.41  494.266 0.0000    0.0000  10470.41  494.266 ?       ?      209.205 4.9546 ?              ?        
1 1 1 2   2  13 o 60.743  1.6163 880.692   46.815  873.221   65.914  888.296   66.502  60.483  2.2854 61.003  2.2861 -0.5198059     3.232547 
1 1 1 2   2  14 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   2  15 o 89.073  3.2946 1899.42   139.939 1899.42   139.939 0.0000    0.0000  89.073  3.2946 ?       ?      ?              ?        
1 1 1 2   2  16 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   2  17 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   2  18 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   2  19 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   2  20 o 81.829  2.5231 1615.20   98.452  0.0000    0.0000  1615.20   98.452  ?       ?      81.829  2.5231 ?              ?        
1 1 1 2   2  21 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   2  22 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   2  23 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   2  24 o 28.003  4.5968 235.703   61.381  0.0000    0.0000  235.703   61.381  ?       ?      28.003  4.5968 ?              ?        
1 1 1 2   3  0  o 207.009 2.4225 10218.93  239.113 10352.27  340.039 10088.49  336.307 208.345 3.4227 205.673 3.4291 2.671600       4.844907 
1 1 1 2   3  1  o 339.175 3.6075 27442.39  583.422 27856.03  831.128 27040.57  819.167 341.695 5.1009 336.656 5.1027 5.038666       7.215080 
1 1 1 2   3  2  o 440.903 4.5748 46401.29  961.736 47156.79  1371.53 45670.46  1348.95 444.433 6.4717 437.373 6.4679 7.059784       9.149665 
1 1 1 2   3  3  o 321.178 3.4398 24621.84  526.815 24777.64  746.766 24467.49  743.303 322.190 4.8606 320.166 4.8687 2.023407       6.879639 
1 1 1 2   3  4  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   3  5  o 226.565 2.5910 12255.14  279.928 12238.74  395.511 12271.60  396.247 226.413 3.6633 226.717 3.6652 -0.3035736     5.182064 
1 1 1 2   3  6  o 59.423  1.5140 842.447   42.830  780.699   60.104  906.149   61.048  57.210  2.2032 61.637  2.0771 -4.426872      3.027907 
1 1 1 2   3  7  f 276.465 3.0401 18242.72  400.747 18565.50  571.235 17929.90  562.352 278.873 4.2956 274.057 4.3031 4.815918       6.080249 
1 1 1 2   3  8  o 94.810  1.6481 2143.20   74.498  2095.67   104.362 2192.59   106.379 93.738  2.3348 95.881  2.3267 -2.143204      3.296147 
1 1 1 2   3  9  o 253.696 2.8437 15359.11  344.016 15400.32  486.856 15318.02  486.168 254.036 4.0191 253.356 4.0242 0.6800232      5.687410 
1 1 1 2   3  10 o 223.976 3.6694 11967.66  391.664 12538.35  564.345 11437.36  544.007 229.123 5.1653 218.829 5.2134 10.29424       7.338885 
1 1 1 2   3  11 o 189.581 2.3159 8575.78   209.346 8731.37   297.979 8424.14   294.177 191.279 3.2669 187.882 3.2835 3.396225       4.631880 
1 1 1 2   3  12 o 98.598  3.4696 2321.98   163.126 0.0000    0.0000  2321.98   163.126 ?       ?      98.598  3.4696 ?              ?        
1 1 1 2   3  13 o 138.901 2.7389 4607.91   181.410 4607.91   181.410 0.0000    0.0000  138.901 2.7389 ?       ?      ?              ?        
1 1 1 2   3  14 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   3  15 o 57.840  2.3701 799.379   65.370  799.379   65.370  0.0000    0.0000  57.840  2.3701 ?       ?      ?              ?        
1 1 1 2   3  16 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   3  17 o 205.523 2.4827 10166.15  243.291 10360.75  346.729 9977.43   341.463 207.464 3.5048 203.583 3.5174 3.880920       4.965469 
1 1 1 2   3  18 o 69.928  1.6829 1172.48   56.082  1116.55   78.564  1230.59   80.080  68.222  2.4150 71.634  2.3444 -3.412025      3.365761 
1 1 1 2   3  19 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   3  20 o 122.456 3.7647 3671.24   219.835 0.0000    0.0000  3671.24   219.835 ?       ?      122.456 3.7647 ?              ?        
1 1 1 2   3  21 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   3  22 o 55.466  1.7683 754.840   46.764  762.783   65.906  746.787   66.364  55.774  2.4781 55.158  2.5232 0.6159058      3.536540 
1 1 1 2   3  23 o 11.428  3.1385 28.213    24.921  37.638    33.287  16.192    37.591  12.190  4.4295 10.666  4.4474 1.524048       6.276924 
1 1 1 2   3  24 o 38.051  2.8907 381.912   52.451  381.912   52.451  0.0000    0.0000  38.051  2.8907 ?       ?      ?              ?        
1 1 1 2   4  0  o 223.867 3.6283 11953.31  387.322 11953.31  387.322 0.0000    0.0000  223.867 3.6283 ?       ?      ?              ?        
1 1 1 2   4  1  o 348.830 3.6983 29034.51  615.156 28753.26  865.512 29321.63  874.483 347.123 5.2289 350.537 5.2316 -3.413940      7.396681 
1 1 1 2   4  2  o 284.163 3.0981 19265.73  419.788 19055.46  590.463 19480.64  596.930 282.595 4.3817 285.730 4.3811 -3.135468      6.196278 
1 1 1 2   4  3  o 85.430  1.5395 1740.45   62.712  1723.93   88.219  1757.32   89.167  85.020  2.1760 85.840  2.1784 -0.8195801     3.078994 
1 1 1 2   4  4  o 170.882 3.0343 6913.53   246.045 7926.15   366.274 6080.83   332.144 182.192 4.2159 159.572 4.3650 22.62015       6.068588 
1 1 1 2   4  5  o 78.090  1.5316 1454.63   57.034  1450.31   80.565  1458.98   80.752  77.974  2.1668 78.207  2.1653 -0.2329330     3.063272 
1 1 1 2   4  6  o 130.045 1.8327 4034.20   113.650 4005.60   160.103 4063.25   161.354 129.581 2.5911 130.510 2.5927 -0.9290009     3.665484 
1 1 1 2   4  7  o 225.616 2.5898 12147.01  278.622 12165.31  393.881 12128.69  394.182 225.787 3.6583 225.446 3.6667 0.3405304      5.179576 
1 1 1 2   4  8  o 152.030 2.0047 5507.26   145.249 5271.06   201.844 5760.94   209.178 148.653 2.8475 155.408 2.8227 -6.754883      4.009447 
1 1 1 2   4  9  o 346.496 3.6894 28667.33  609.572 28442.58  858.251 28896.13  865.931 345.125 5.2150 347.866 5.2202 -2.740295      7.378839 
1 1 1 2   4  10 o 167.544 3.0218 6700.40   241.383 6867.68   343.301 6536.83   339.466 169.614 4.2446 165.475 4.3021 4.138794       6.043546 
1 1 1 2   4  11 o 240.184 3.3608 13845.66  363.492 13975.73  447.035 13591.85  624.450 241.941 3.8748 238.428 5.4924 3.513199       6.721628 
1 1 1 2   4  12 o 198.054 2.7249 9119.73   220.722 8889.52   252.191 9873.33   456.287 192.975 2.7406 203.133 4.7106 -10.15845      5.449829 
1 1 1 2   4  13 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   4  14 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   4  15 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   4  16 o 82.300  1.6732 1620.14   65.665  1616.93   92.682  1623.37   93.046  82.218  2.3640 82.381  2.3686 -0.1630020     3.346440 
1 1 1 2   4  17 o 88.320  2.4268 1868.76   102.204 0.0000    0.0000  1868.76   102.204 ?       ?      88.320  2.4268 ?              ?        
1 1 1 2   4  18 o 45.440  2.4992 495.665   54.153  0.0000    0.0000  495.665   54.153  ?       ?      45.440  2.4992 ?              ?        
1 1 1 2   4  19 o 74.168  3.7648 1337.68   133.151 1337.68   133.151 0.0000    0.0000  74.168  3.7648 ?       ?      ?              ?        
1 1 1 2   4  20 f 36.139  2.5210 343.247   40.060  417.273   51.819  233.292   63.154  41.555  2.6150 30.723  4.3108 10.83241       5.041950 
1 1 1 2   4  21 o 33.483  2.1335 274.886   34.034  283.121   47.689  266.337   48.587  34.017  2.9400 32.948  3.0925 1.068481       4.266927 
1 1 1 2   4  22 f 53.518  1.8107 704.425   46.200  684.989   64.843  724.465   65.842  52.757  2.5775 54.278  2.5439 -1.520905      3.621462 
1 1 1 2   4  23 o 10.889  2.9744 22.480    23.152  42.270    32.534  2.1747    32.954  12.595  4.4002 9.1837  4.0033 3.411438       5.948756 
1 1 1 2   4  24 f 35.448  2.9528 334.288   49.911  334.288   49.911  0.0000    0.0000  35.448  2.9528 ?       ?      ?              ?        
1 1 1 2   5  0  o 521.993 5.3625 65073.92  1334.57 63804.96  1867.06 66399.64  1908.35 516.792 7.5764 527.193 7.5911 -10.40118      10.72504 
1 1 1 2   5  1  o 141.853 1.8995 4798.28   128.470 4914.24   182.888 4685.32   180.503 143.545 2.6719 140.161 2.7007 3.383743       3.799039 
1 1 1 2   5  2  o 404.606 5.9771 39108.40  1153.21 39108.40  1153.21 0.0000    0.0000  404.606 5.9771 ?       ?      ?              ?        
1 1 1 2   5  3  o 300.063 3.2458 21500.15  464.409 21301.69  653.045 21703.20  660.568 298.663 4.5854 301.464 4.5952 -2.800507      6.491665 
1 1 1 2   5  4  o 143.165 2.7099 4893.27   184.991 4839.69   259.891 4948.28   263.377 142.370 3.8282 143.958 3.8367 -1.587845      5.419884 
1 1 1 2   5  5  o 93.601  1.6067 2089.93   71.708  2113.56   101.462 2066.34   101.359 94.130  2.2604 93.072  2.2838 1.057899       3.213321 
1 1 1 2   5  6  o 139.319 1.8982 4630.10   126.099 4697.27   178.837 4563.69   177.830 140.324 2.6727 138.314 2.6962 2.010300       3.796415 
1 1 1 2   5  7  o 290.095 3.1636 20088.97  437.628 20171.29  619.604 20007.03  618.196 290.688 4.4700 289.502 4.4781 1.186676       6.327247 
1 1 1 2   5  8  o 414.288 5.3097 41122.19  990.176 40836.05  1707.17 41267.26  1215.52 412.983 8.6689 415.594 6.1336 -2.610992      10.61934 
1 1 1 2   5  9  o 441.753 5.6560 47013.20  1128.14 45716.63  1922.35 47694.32  1393.30 436.804 9.2292 446.701 6.5410 -9.897034      11.31205 
1 1 1 2   5  10 o 190.357 3.2782 8637.44   297.256 9198.74   430.163 8124.43   411.242 196.267 4.5962 184.446 4.6757 11.82166       6.556499 
1 1 1 2   5  11 o 386.871 5.0132 35958.07  872.693 36131.99  1071.38 35615.15  1504.41 388.605 5.7817 385.137 8.1916 3.468323       10.02648 
1 1 1 2   5  12 o 344.720 4.2614 28277.72  603.497 28049.28  693.970 28986.48  1222.39 342.444 4.2498 346.997 7.3876 -4.553467      8.522731 
1 1 1 2   5  13 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   5  14 o 22.895  2.3989 125.535   26.167  122.477   37.516  128.434   36.516  22.622  3.4778 23.169  3.3051 -0.5478573     4.797839 
1 1 1 2   5  15 o 253.842 3.5454 15466.58  403.068 15345.49  491.155 15716.33  705.369 252.791 4.0745 254.894 5.8033 -2.103500      7.090833 
1 1 1 2   5  16 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   5  17 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   5  18 f 62.805  1.7195 946.828   51.460  993.347   73.165  901.286   72.393  64.339  2.3848 61.270  2.4778 3.069519       3.438977 
1 1 1 2   5  19 o 159.382 3.0731 6225.08   233.439 6182.06   334.816 6265.77   325.640 158.770 4.4224 159.993 4.2683 -1.223709      6.146209 
1 1 1 2   5  20 f 9.5117  4.1659 -6.2791   36.064  0.0000    0.0000  -6.2791   36.064  ?       ?      9.5117  4.1659 ?              ?        
1 1 1 2   5  21 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   5  22 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   5  23 o 23.329  2.7389 147.930   29.676  158.022   41.472  137.340   42.484  24.466  3.5547 22.192  4.1677 2.274202       5.477752 
1 1 1 2   5  24 o 54.457  2.5935 773.828   67.349  773.828   67.349  0.0000    0.0000  54.457  2.5935 ?       ?      ?              ?        
1 1 1 2   6  0  o 265.217 4.1547 16785.77  525.437 16785.77  525.437 0.0000    0.0000  265.217 4.1547 ?       ?      ?              ?        
1 1 1 2   6  1  o 216.809 2.5052 11212.40  258.953 11481.83  369.821 10953.24  362.711 219.363 3.5355 214.254 3.5502 5.109619       5.010316 
1 1 1 2   6  2  o 346.118 4.5096 28663.42  702.146 28611.03  1213.74 28689.77  860.806 345.704 7.3627 346.532 5.2093 -0.8280029     9.019247 
1 1 1 2   6  3  o 263.947 3.5803 16717.11  425.978 16444.72  730.645 16857.37  524.305 262.207 5.8436 265.688 4.1384 -3.480621      7.160586 
1 1 1 2   6  4  o 81.022  1.8754 1559.84   68.603  1586.15   118.279 1546.50   84.217  81.526  3.0425 80.518  2.1934 1.007477       3.750736 
1 1 1 2   6  5  f 96.036  1.6226 2199.93   74.308  2194.18   104.832 2205.73   105.345 95.910  2.2922 96.162  2.2974 -0.2520370     3.245283 
1 1 1 2   6  6  o 209.847 2.4531 10507.55  245.469 10520.48  346.770 10494.56  347.524 209.977 3.4633 209.718 3.4751 0.2593842      4.906184 
1 1 1 2   6  7  o 223.250 2.5713 11892.29  273.730 11974.47  387.673 11810.59  386.553 224.020 3.6291 222.481 3.6436 1.538910       5.142613 
1 1 1 2   6  8  o 389.290 4.0909 36197.39  759.383 35903.44  1068.77 36497.10  1079.17 387.694 5.7811 390.885 5.7897 -3.191040      8.181825 
1 1 1 2   6  9  o 340.882 5.1574 27773.45  837.992 28714.51  1205.19 26892.62  1165.99 346.468 7.2947 335.296 7.2926 11.17123       10.31482 
1 1 1 2   6  10 o 289.165 4.4998 19918.40  619.174 21600.22  908.983 18462.53  845.724 300.509 6.3433 277.821 6.3838 22.68793       8.999518 
1 1 1 2   6  11 o 312.470 3.9202 23438.34  506.112 23511.02  585.147 23222.50  1008.41 313.729 3.9114 311.212 6.7952 2.516541       7.840487 
1 1 1 2   6  12 o 237.524 3.3432 13567.61  357.109 13683.63  438.564 13339.32  615.186 239.215 3.8447 235.833 5.4704 3.382141       6.686351 
1 1 1 2   6  13 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   6  14 f 98.771  1.7213 2329.82   81.038  2237.67   113.539 2425.51   115.702 96.779  2.4603 100.763 2.4080 -3.984550      3.442601 
1 1 1 2   6  15 o 133.925 3.9152 4306.88   250.036 0.0000    0.0000  4306.88   250.036 ?       ?      133.925 3.9152 ?              ?        
1 1 1 2   6  16 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   6  17 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   6  18 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   6  19 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   6  20 o 45.406  2.5643 498.754   55.522  498.754   55.522  0.0000    0.0000  45.406  2.5643 ?       ?      ?              ?        
1 1 1 2   6  21 o 9.7328  4.1333 4.0201    33.416  0.0000    0.0000  4.0201    33.416  ?       ?      9.7328  4.1333 ?              ?        
1 1 1 2   6  22 o 46.745  2.5932 540.360   57.803  540.360   57.803  0.0000    0.0000  46.745  2.5932 ?       ?      ?              ?        
1 1 1 2   6  23 o 22.925  2.7790 144.478   29.624  153.270   41.447  135.296   42.357  23.958  3.6280 21.891  4.2105 2.066298       5.557938 
1 1 1 2   6  24 o 40.118  4.1373 651.629   54.484  759.514   63.324  344.125   106.910 54.048  2.4570 26.187  7.9014 27.86056       8.274648 
1 1 1 2   7  0  o 503.267 5.1906 60594.53  1245.24 58918.73  1734.80 62375.70  1788.51 496.096 7.3334 510.438 7.3480 -14.34229      10.38126 
1 1 1 2   7  1  f 245.556 2.7554 14389.49  322.586 14724.65  461.062 14068.10  451.498 248.356 3.8932 242.755 3.9004 5.600632       5.510865 
1 1 1 2   7  2  o 253.741 2.8296 15373.56  342.360 15257.89  481.809 15491.53  486.568 252.777 3.9972 254.704 4.0061 -1.927063      5.659209 
1 1 1 2   7  3  o 188.050 2.2603 8440.20   202.682 8456.97   286.216 8423.33   287.056 188.238 3.1886 187.862 3.2044 0.3757324      4.520576 
1 1 1 2   7  4  o 322.389 4.2196 24427.71  606.358 26066.50  1084.14 23681.71  731.463 329.951 6.8905 314.827 4.8724 15.12387       8.439156 
1 1 1 2   7  5  o 108.311 2.0819 2815.92   101.574 2745.84   174.095 2852.09   125.066 107.271 3.4035 109.350 2.3985 -2.078346      4.163701 
1 1 1 2   7  6  o 358.436 4.6421 30521.01  745.732 31271.05  1306.97 30158.96  908.054 361.524 7.5813 355.348 5.3589 6.176788       9.284110 
1 1 1 2   7  7  o 249.250 2.7995 14823.26  332.706 15068.97  473.623 14583.89  467.472 251.290 3.9525 247.211 3.9656 4.078369       5.598962 
1 1 1 2   7  8  o 582.197 5.9624 81137.59  1655.24 80668.83  2332.20 81613.37  2349.62 580.505 8.4252 583.889 8.4389 -3.384766      11.92471 
1 1 1 2   7  9  o 111.231 2.5009 2949.02   132.553 3109.99   190.815 2798.89   184.273 114.162 3.5052 108.300 3.5682 5.861862       5.001835 
1 1 1 2   7  10 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   7  11 o 146.645 2.4839 5228.93   164.085 5435.30   203.554 4846.02   277.275 150.898 2.8289 142.393 4.0836 8.504669       4.967720 
1 1 1 2   7  12 o 265.479 3.6260 16747.49  430.293 16464.59  522.098 17346.56  759.760 262.276 4.1746 268.682 5.9300 -6.405365      7.252051 
1 1 1 2   7  13 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   7  14 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   7  15 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   7  16 o 99.938  2.4667 2391.58   117.552 2391.58   117.552 0.0000    0.0000  99.938  2.4667 ?       ?      ?              ?        
1 1 1 2   7  17 o 59.300  3.2513 847.006   91.939  0.0000    0.0000  847.006   91.939  ?       ?      59.300  3.2513 ?              ?        
1 1 1 2   7  18 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   7  19 o 87.812  2.5061 1857.44   104.938 0.0000    0.0000  1857.44   104.938 ?       ?      87.812  2.5061 ?              ?        
1 1 1 2   7  20 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   7  21 o 10.626  3.0220 16.049    23.510  19.771    32.796  12.116    33.720  10.895  4.2925 10.356  4.2550 0.5385132      6.044032 
1 1 1 2   7  22 o 39.186  1.9386 382.546   36.146  350.371   50.506  416.331   51.754  37.443  2.8288 40.930  2.6517 -3.486801      3.877275 
1 1 1 2   7  23 o 24.320  3.2308 248.909   40.388  9.1624    80.634  329.202   46.664  12.783  5.8569 35.857  2.7291 -23.07376      6.461504 
1 1 1 2   7  24 o 20.703  3.5974 172.767   36.728  191.638   42.013  111.588   75.644  26.039  3.3835 15.366  6.3496 10.67329       7.194812 
1 1 1 2   8  0  o 290.727 4.4816 20192.12  621.299 20192.12  621.299 0.0000    0.0000  290.727 4.4816 ?       ?      ?              ?        
1 1 1 2   8  1  o 190.234 2.2808 8637.39   206.899 8617.62   292.169 8657.27   293.033 190.016 3.2245 190.452 3.2266 -0.4364929     4.561643 
1 1 1 2   8  2  o 149.955 1.9614 5365.47   140.253 5368.08   197.885 5362.83   198.813 149.992 2.7667 149.918 2.7811 0.7392883E-01  3.922874 
1 1 1 2   8  3  o 114.705 2.4119 3138.62   131.921 3138.62   131.921 0.0000    0.0000  114.705 2.4119 ?       ?      ?              ?        
1 1 1 2   8  4  o 214.128 2.4853 10941.17  253.757 10855.60  356.934 11028.62  360.830 213.282 3.5096 214.974 3.5199 -1.692352      4.970605 
1 1 1 2   8  5  o 307.444 3.3194 22566.97  486.631 22431.65  685.421 22704.51  691.013 306.516 4.6895 308.373 4.6992 -1.857666      6.638824 
1 1 1 2   8  6  o 260.079 2.8905 16141.03  358.452 15974.00  503.802 16312.26  510.114 258.716 4.0837 261.441 4.0918 -2.724396      5.780940 
1 1 1 2   8  7  o 271.531 2.9965 17595.68  387.973 17492.94  546.383 17700.17  551.001 270.732 4.2323 272.330 4.2430 -1.598114      5.992949 
1 1 1 2   8  8  o 658.578 6.7178 103976.60 2109.67 104385.20 2989.42 103571.10 2977.67 659.867 9.5006 657.289 9.5003 2.578125       13.43564 
1 1 1 2   8  9  o 239.530 3.8561 13710.79  440.445 13760.30  623.685 13661.53  622.084 239.961 5.4506 239.098 5.4562 0.8633881      7.712265 
1 1 1 2   8  10 o 152.282 4.0930 5538.98   297.217 0.0000    0.0000  5538.98   297.217 ?       ?      152.282 4.0930 ?              ?        
1 1 1 2   8  11 o 133.099 2.3164 4146.70   138.235 3991.53   167.425 4479.05   245.020 129.305 2.7153 136.893 3.7535 -7.588852      4.632707 
1 1 1 2   8  12 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   8  13 o 134.792 3.7986 4350.82   244.158 4350.82   244.158 0.0000    0.0000  134.792 3.7986 ?       ?      ?              ?        
1 1 1 2   8  14 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   8  15 o 154.677 2.9392 5731.83   216.792 0.0000    0.0000  5731.83   216.792 ?       ?      154.677 2.9392 ?              ?        
1 1 1 2   8  16 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   8  17 o 99.457  3.6532 2391.07   173.256 2391.07   173.256 0.0000    0.0000  99.457  3.6532 ?       ?      ?              ?        
1 1 1 2   8  18 o 66.837  3.6509 1083.80   116.359 1083.80   116.359 0.0000    0.0000  66.837  3.6509 ?       ?      ?              ?        
1 1 1 2   8  19 o 34.833  2.9702 293.821   49.336  0.0000    0.0000  293.821   49.336  ?       ?      34.833  2.9702 ?              ?        
1 1 1 2   8  20 o 84.519  2.4878 1731.04   100.265 1731.04   100.265 0.0000    0.0000  84.519  2.4878 ?       ?      ?              ?        
1 1 1 2   8  21 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   8  22 o 32.241  2.0986 262.382   32.241  274.059   45.720  250.832   45.472  32.991  2.9062 31.491  3.0282 1.500561       4.197115 
1 1 1 2   8  23 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   8  24 o 9.4070  3.0469 6.3128    29.036  16.845    32.627  -33.7876  63.663  9.4114  4.0425 9.4026  4.5600 0.8846283E-02  6.093884 
1 1 1 2   9  0  o 206.896 2.4354 10168.24  239.660 9300.72   326.796 11177.75  352.527 197.392 3.4719 216.400 3.4163 -19.00769      4.870832 
1 1 1 2   9  1  o 162.352 2.0606 6281.52   159.405 6636.40   229.662 5951.64   221.427 166.773 2.8879 157.932 2.9402 8.840378       4.121269 
1 1 1 2   9  2  o 276.061 4.2808 18197.04  563.528 18197.04  563.528 0.0000    0.0000  276.061 4.2808 ?       ?      ?              ?        
1 1 1 2   9  3  o 225.808 2.5817 12163.61  277.928 11903.51  388.336 12436.74  397.940 223.335 3.6465 228.282 3.6556 -4.946915      5.163368 
1 1 1 2   9  4  o 268.375 2.9621 17185.64  379.000 16842.66  530.055 17544.41  542.124 265.636 4.1846 271.113 4.1934 -5.476776      5.924135 
1 1 1 2   9  5  o 123.730 1.7935 3651.21   105.813 3627.39   148.787 3675.58   150.514 123.322 2.5301 124.138 2.5427 -0.8163223     3.587020 
1 1 1 2   9  6  o 212.922 2.4820 10812.49  251.950 10580.63  352.288 11055.25  360.475 210.587 3.5082 215.258 3.5118 -4.671188      4.963923 
1 1 1 2   9  7  o 302.948 4.0355 21995.89  549.879 22144.38  675.000 21702.94  948.111 304.569 4.6477 301.328 6.5984 3.241150       8.070917 
1 1 1 2   9  8  o 219.491 3.1243 11467.25  307.194 11401.55  374.414 11602.57  537.339 218.582 3.5922 220.400 5.1128 -1.818405      6.248516 
1 1 1 2   9  9  o 96.344  2.4145 2206.98   110.556 2478.55   161.385 1966.83   151.759 101.910 3.3210 90.777  3.5059 11.13262       4.829071 
1 1 1 2   9  10 o 108.418 3.5111 2807.26   181.520 0.0000    0.0000  2807.26   181.520 ?       ?      108.418 3.5111 ?              ?        
1 1 1 2   9  11 o 124.560 2.1259 3671.36   108.866 3638.05   125.167 3774.84   220.617 123.468 2.1260 125.651 3.6821 -2.182549      4.251740 
1 1 1 2   9  12 o 154.581 2.0534 5708.46   151.338 5616.96   211.877 5803.76   216.237 153.318 2.8981 155.845 2.9098 -2.527222      4.106760 
1 1 1 2   9  13 o 68.451  2.3207 1119.16   75.748  0.0000    0.0000  1119.16   75.748  ?       ?      68.451  2.3207 ?              ?        
1 1 1 2   9  14 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   9  15 o 47.350  1.7466 536.495   39.433  528.945   55.328  544.289   56.215  47.012  2.4681 47.689  2.4720 -0.6766930     3.493191 
1 1 1 2   9  16 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   9  17 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   9  18 f 83.620  1.7425 1681.84   69.464  1722.06   98.066  1641.35   98.407  84.633  2.4300 82.606  2.4982 2.026611       3.485092 
1 1 1 2   9  19 o 42.947  2.1692 441.083   43.580  481.998   69.877  415.038   55.750  44.493  3.2935 41.401  2.8239 3.092106       4.338409 
1 1 1 2   9  20 o 30.640  3.2652 230.848   47.707  230.848   47.707  0.0000    0.0000  30.640  3.2652 ?       ?      ?              ?        
1 1 1 2   9  21 o 48.920  1.8277 589.173   42.514  638.138   60.076  540.049   60.173  51.024  2.4691 46.817  2.6954 4.207272       3.655373 
1 1 1 2   9  22 o 13.215  3.0181 43.302    24.195  75.891    34.414  11.452    34.022  16.429  4.3312 9.9999  4.2044 6.429440       6.036242 
1 1 1 2   9  23 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   10 0  o 186.611 2.7197 7962.22   224.965 7419.69   268.038 9255.23   413.794 176.341 3.1876 196.881 4.4076 -20.54019      5.439433 
1 1 1 2   10 1  o 201.801 2.8996 9584.18   261.491 9339.16   316.509 10111.02  464.117 197.835 3.3551 205.766 4.7301 -7.931213      5.799177 
1 1 1 2   10 2  o 297.451 3.9732 21330.75  533.217 21748.65  658.869 20537.51  907.746 301.815 4.5780 293.087 6.4951 8.728241       7.946352 
1 1 1 2   10 3  o 150.207 2.4567 5502.96   165.973 5770.26   206.102 5009.79   279.947 155.532 2.7790 144.882 4.0521 10.64951       4.913453 
1 1 1 2   10 4  o 256.331 2.8538 15676.45  348.771 15409.44  488.472 15954.15  498.144 254.105 4.0313 258.557 4.0403 -4.451614      5.707503 
1 1 1 2   10 5  o 202.620 2.3928 9782.29   231.046 9389.96   320.252 10208.14  333.657 198.389 3.3853 206.851 3.3827 -8.462830      4.785659 
1 1 1 2   10 6  o 257.896 2.8756 15861.61  353.506 15416.77  492.360 16334.92  507.867 254.167 4.0624 261.625 4.0709 -7.458481      5.751103 
1 1 1 2   10 7  o 152.531 2.0131 5544.13   146.298 5877.51   210.368 5231.87   203.592 156.968 2.8105 148.094 2.8830 8.874100       4.026244 
1 1 1 2   10 8  o 346.200 4.5238 28707.13  704.261 28784.07  863.469 28554.26  1217.20 347.081 5.2172 345.318 7.3920 1.763367       9.047675 
1 1 1 2   10 9  o 153.059 2.8852 5568.23   209.954 6195.62   308.440 5026.53   286.602 161.057 4.0161 145.060 4.1433 15.99733       5.770318 
1 1 1 2   10 10 o 178.010 2.7199 7560.84   217.548 7534.10   266.090 7614.74   377.801 177.611 3.1418 178.408 4.4409 -0.7969055     5.439852 
1 1 1 2   10 11 o 110.922 2.1730 2938.48   108.463 2935.19   132.943 2945.02   187.571 110.870 2.5146 110.973 3.5446 -0.1031342     4.345953 
1 1 1 2   10 12 o 101.554 1.7111 2462.79   82.852  2444.35   116.122 2481.91   118.247 101.168 2.4071 101.940 2.4326 -0.7725067     3.422199 
1 1 1 2   10 13 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   10 14 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   10 15 o 88.309  1.6891 1867.02   71.119  1888.07   100.119 1845.57   101.041 88.815  2.3640 87.803  2.4133 1.012566       3.378234 
1 1 1 2   10 16 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   10 17 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   10 18 o 78.510  1.7307 1483.12   64.790  1475.57   91.060  1490.87   92.206  78.310  2.4385 78.710  2.4567 -0.3996506     3.461453 
1 1 1 2   10 19 o 34.378  2.0266 287.211   33.175  276.403   47.558  297.456   46.302  33.727  2.9571 35.028  2.7720 -1.300789      4.053203 
1 1 1 2   10 20 o 32.446  3.3842 253.921   41.675  240.213   46.648  308.125   92.761  31.237  3.1317 33.654  6.0003 -2.416664      6.768370 
1 1 1 2   10 21 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   10 22 o 30.918  2.1595 245.967   31.810  253.970   44.654  237.722   45.325  31.487  2.9740 30.349  3.1320 1.138199       4.319036 
1 1 1 2   10 23 o 22.954  3.3243 172.907   34.417  134.733   55.897  196.218   43.679  19.291  5.6884 26.616  3.4415 -7.324677      6.648505 
1 1 1 2   11 0  o 182.917 2.2232 7979.30   193.864 7734.39   271.476 8234.16   276.936 180.053 3.1619 185.780 3.1261 -5.727570      4.446345 
1 1 1 2   11 1  o 229.265 3.6962 12542.63  404.091 12542.63  404.091 0.0000    0.0000  229.265 3.6962 ?       ?      ?              ?        
1 1 1 2   11 2  o 370.197 3.9082 32705.13  689.594 33876.88  992.550 31611.73  958.791 376.602 5.5270 363.793 5.5270 12.80835       7.816335 
1 1 1 2   11 3  o 254.960 4.0204 15526.85  488.778 15658.15  692.761 15396.69  689.723 256.034 5.6742 253.885 5.6971 2.148468       8.040753 
1 1 1 2   11 4  o 158.454 2.0360 5987.03   153.807 5872.88   215.159 6106.32   219.954 156.910 2.8756 159.998 2.8829 -3.087997      4.071905 
1 1 1 2   11 5  o 304.664 3.2978 22156.84  479.082 22385.08  679.808 21931.64  675.263 306.223 4.6555 303.104 4.6720 3.118652       6.595523 
1 1 1 2   11 6  o 151.814 2.0009 5497.99   144.831 5614.16   205.269 5382.83   204.379 153.412 2.8060 150.217 2.8532 3.195145       4.001793 
1 1 1 2   11 7  o 300.257 4.0080 21674.48  542.251 21941.84  667.842 21157.20  928.936 303.114 4.6205 297.401 6.5503 5.713684       8.015945 
1 1 1 2   11 8  o 80.669  2.0299 1703.93   65.410  1862.20   76.444  1271.32   126.384 88.363  1.8142 72.975  3.6319 15.38727       4.059841 
1 1 1 2   11 9  o 107.362 2.4758 2752.56   126.623 2588.97   177.405 2922.44   180.788 104.107 3.5736 110.617 3.4274 -6.510033      4.951542 
1 1 1 2   11 10 o 141.789 2.4007 4819.15   153.134 4848.02   187.984 4762.19   264.023 142.480 2.7668 141.097 3.9241 1.382614       4.801470 
1 1 1 2   11 11 o 169.768 2.6589 6936.16   202.750 7015.13   248.867 6780.27   349.632 171.321 3.0463 168.214 4.3588 3.107361       5.317826 
1 1 1 2   11 12 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   11 13 o 177.379 3.1381 7533.34   265.435 7533.34   265.435 0.0000    0.0000  177.379 3.1381 ?       ?      ?              ?        
1 1 1 2   11 14 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   11 15 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   11 16 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   11 17 o 61.687  1.7047 912.604   50.100  878.298   69.062  950.713   72.788  60.469  2.3951 62.906  2.4265 -2.437263      3.409497 
1 1 1 2   11 18 o 42.428  1.9061 434.407   38.505  402.663   53.839  467.644   55.091  40.828  2.7654 44.028  2.6240 -3.199699      3.812168 
1 1 1 2   11 19 o 83.770  2.4590 1698.35   98.228  0.0000    0.0000  1698.35   98.228  ?       ?      83.770  2.4590 ?              ?        
1 1 1 2   11 20 o 38.225  2.9107 373.313   45.453  376.266   52.533  364.520   90.654  39.142  2.8145 37.307  5.0958 1.835064       5.821426 
1 1 1 2   11 21 o 24.235  2.4179 149.661   27.890  137.824   38.821  162.289   40.096  23.204  3.5086 25.266  3.3280 -2.062374      4.835851 
1 1 1 2   11 22 o 39.373  1.9953 398.271   37.370  430.715   53.097  366.424   52.606  41.071  2.7111 37.674  2.9282 3.396351       3.990598 
1 1 1 2   11 23 o 9.9993  3.0518 17.015    25.819  27.544    41.913  10.577    32.775  10.838  4.6166 9.1602  3.9927 1.678254       6.103658 
1 1 1 2   12 0  o 359.131 5.3811 30801.84  921.518 30801.84  921.518 0.0000    0.0000  359.131 5.3811 ?       ?      ?              ?        
1 1 1 2   12 1  o 165.516 2.0877 6522.78   164.593 6957.55   238.226 6125.68   227.671 170.784 2.9252 160.248 2.9794 10.53618       4.175405 
1 1 1 2   12 2  o 454.282 4.7120 49326.21  1020.73 49199.27  1440.49 49454.21  1446.59 453.695 6.6583 454.868 6.6693 -1.172119      9.424031 
1 1 1 2   12 3  o 190.705 3.2340 8673.12   293.951 8362.34   408.764 9005.96   423.021 187.170 4.5799 194.240 4.5671 -7.070084      6.467916 
1 1 1 2   12 4  o 371.377 3.9195 32939.04  694.073 33354.12  986.697 32532.48  976.516 373.694 5.5372 369.061 5.5488 4.632782       7.838961 
1 1 1 2   12 5  o 294.718 4.5396 20763.57  637.979 20785.02  900.583 20741.96  903.904 294.873 6.4048 294.564 6.4352 0.3092651      9.079284 
1 1 1 2   12 6  o 131.460 1.8609 4119.28   116.610 3996.62   162.222 4250.42   167.739 129.436 2.6283 133.483 2.6353 -4.046371      3.721900 
1 1 1 2   12 7  o 143.551 2.4280 5032.35   156.794 5289.23   194.893 4561.00   263.992 148.892 2.7450 138.210 4.0056 10.68266       4.855939 
1 1 1 2   12 8  o 142.652 2.3389 4674.46   148.713 4370.08   178.154 5373.95   270.072 135.316 2.7610 149.988 3.7761 -14.67274      4.677814 
1 1 1 2   12 9  o 259.055 3.3351 15879.60  354.423 15700.88  406.902 16441.51  721.503 256.346 3.3288 261.765 5.7802 -5.418915      6.670206 
1 1 1 2   12 10 o 136.038 2.3129 4266.73   140.420 4002.31   168.520 4867.30   253.975 129.443 2.7302 142.633 3.7341 -13.19014      4.625742 
1 1 1 2   12 11 o 135.153 3.8424 4374.18   247.634 0.0000    0.0000  4374.18   247.634 ?       ?      135.153 3.8424 ?              ?        
1 1 1 2   12 12 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   12 13 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   12 14 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   12 15 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   12 16 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   12 17 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   12 18 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   12 19 o 29.159  2.1951 208.155   30.474  205.247   41.832  211.443   44.484  28.961  3.0292 29.357  3.1777 -0.3959827     4.390183 
1 1 1 2   12 20 o 40.489  2.7217 451.730   44.710  497.826   53.061  338.867   83.028  45.094  2.4676 35.885  4.8520 9.208454       5.443479 
1 1 1 2   12 21 o 15.506  3.1387 67.444    24.649  77.780    34.391  56.527    35.346  16.717  4.2922 14.296  4.5808 2.421297       6.277476 
1 1 1 2   12 22 f 22.552  4.0513 145.630   41.967  145.630   41.967  0.0000    0.0000  22.552  4.0513 ?       ?      ?              ?        
1 1 1 2   12 23 o 18.109  3.2086 109.709   27.770  97.229    38.755  122.880   39.813  16.809  4.6686 19.409  4.4028 -2.600515      6.417147 
1 1 1 2   13 0  o 205.564 2.4186 10065.72  236.887 10595.91  342.610 9580.09   327.894 210.743 3.4093 200.386 3.4315 10.35718       4.837198 
1 1 1 2   13 1  o 151.103 2.7842 5446.11   200.612 5446.11   200.612 0.0000    0.0000  151.103 2.7842 ?       ?      ?              ?        
1 1 1 2   13 2  o 522.076 5.3832 65178.23  1339.92 66607.02  1916.52 63812.05  1874.05 527.670 7.6167 516.482 7.6093 11.18805       10.76644 
1 1 1 2   13 3  o 450.194 6.6403 48403.81  1422.90 51911.71  2087.77 45361.00  1944.44 465.366 9.4082 435.023 9.3735 30.34338       13.28069 
1 1 1 2   13 4  f 127.188 2.5479 3858.64   154.529 3858.64   154.529 0.0000    0.0000  127.188 2.5479 ?       ?      ?              ?        
1 1 1 2   13 5  o 241.925 5.4534 13986.72  629.117 13986.72  629.117 0.0000    0.0000  241.925 5.4534 ?       ?      ?              ?        
1 1 1 2   13 6  f 230.554 3.2632 12884.33  339.731 13306.29  421.697 12103.99  573.464 236.088 3.7458 225.020 5.3445 11.06804       6.526430 
1 1 1 2   13 7  o 72.367  1.9509 1266.31   63.328  1300.22   77.942  1200.44   108.633 73.824  2.2141 70.910  3.2127 2.913864       3.901766 
1 1 1 2   13 8  o 107.858 2.1381 2809.95   103.616 2876.14   127.626 2681.97   177.477 109.773 2.4381 105.942 3.5131 3.831123       4.276272 
1 1 1 2   13 9  o 44.373  2.0044 482.875   35.847  494.414   41.189  446.837   72.788  45.518  1.8976 43.228  3.5311 2.290474       4.008732 
1 1 1 2   13 10 o 74.370  1.8745 1326.07   57.319  1330.81   66.111  1311.74   115.033 74.675  1.8566 74.064  3.2571 0.6103668      3.749086 
1 1 1 2   13 11 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   13 12 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   13 13 o 163.177 2.1228 6381.35   165.163 6324.37   231.978 6439.93   235.209 162.440 2.9948 163.913 3.0092 -1.473267      4.245533 
1 1 1 2   13 14 o 11.893  2.9052 30.630    20.275  38.087    28.098  22.529    29.284  12.714  4.0853 11.072  4.1316 1.642694       5.810332 
1 1 1 2   13 15 o 86.310  2.3734 1786.26   97.684  1786.26   97.684  0.0000    0.0000  86.310  2.3734 ?       ?      ?              ?        
1 1 1 2   13 16 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   13 17 o 55.061  1.7326 730.174   45.457  739.533   63.332  720.230   65.284  55.437  2.3958 54.686  2.5035 0.7513580      3.465144 
1 1 1 2   13 18 o 31.821  2.0846 245.737   31.429  210.019   43.401  285.120   45.574  29.361  3.0999 34.280  2.7880 -4.919119      4.169188 
1 1 1 2   13 19 o 41.441  1.8646 419.345   36.752  457.072   52.336  382.640   51.622  43.318  2.5337 39.565  2.7362 3.753269       3.729109 
1 1 1 2   13 20 o 8.6025  4.1525 -67.6264  51.258  0.0000    0.0000  -67.6264  51.258  ?       ?      8.6025  4.1525 ?              ?        
1 1 1 2   13 21 f 16.441  3.0559 77.754    24.426  86.426    32.879  67.074    36.489  17.637  4.0013 15.245  4.6198 2.391793       6.111724 
1 1 1 2   13 22 o 35.067  2.0914 326.973   34.832  359.659   49.503  294.921   49.021  36.983  2.8070 33.151  3.1010 3.832542       4.182800 
1 1 1 2   14 0  o 108.186 2.3762 2791.55   122.585 2791.55   122.585 0.0000    0.0000  108.186 2.3762 ?       ?      ?              ?        
1 1 1 2   14 1  o 145.968 1.9404 5076.18   134.929 5400.21   194.293 4774.33   187.525 150.462 2.7080 141.473 2.7797 8.989426       3.880740 
1 1 1 2   14 2  o 252.467 3.9885 15213.41  480.165 15213.41  480.165 0.0000    0.0000  252.467 3.9885 ?       ?      ?              ?        
1 1 1 2   14 3  o 482.671 7.0992 55785.37  1631.33 59527.86  2388.37 52512.48  2233.50 497.789 10.062 467.553 10.018 30.23621       14.19847 
1 1 1 2   14 4  o 267.274 3.4311 17169.93  379.294 17277.66  439.064 16853.11  752.991 269.066 3.4221 265.483 5.9480 3.583252       6.862173 
1 1 1 2   14 5  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   14 6  f 154.388 2.4787 5722.81   172.130 5785.49   211.530 5599.95   296.148 155.689 2.8493 153.087 4.0569 2.602203       4.957452 
1 1 1 2   14 7  f 118.214 2.0116 3214.41   97.592  3103.62   111.458 3578.45   202.037 114.050 2.0494 122.379 3.4621 -8.328789      4.023244 
1 1 1 2   14 8  o 136.164 2.3114 4363.15   141.149 4236.61   171.304 4630.74   249.103 133.190 2.6972 139.139 3.7545 -5.948975      4.622875 
1 1 1 2   14 9  o 167.992 2.6129 6712.41   196.932 6633.92   240.059 6873.93   344.368 166.601 3.0217 169.383 4.2635 -2.782059      5.225777 
1 1 1 2   14 10 o 86.780  3.3262 1801.90   137.643 0.0000    0.0000  1801.90   137.643 ?       ?      86.780  3.3262 ?              ?        
1 1 1 2   14 11 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   14 12 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   14 13 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   14 14 o 110.721 2.5070 2939.48   132.361 2939.48   132.361 0.0000    0.0000  110.721 2.5070 ?       ?      ?              ?        
1 1 1 2   14 15 f 31.456  1.9622 238.331   29.386  246.121   40.872  229.995   42.281  31.999  2.6787 30.914  2.8681 1.084394       3.924470 
1 1 1 2   14 16 o 33.173  3.6588 267.300   57.876  0.0000    0.0000  267.300   57.876  ?       ?      33.173  3.6588 ?              ?        
1 1 1 2   14 17 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   14 18 o 29.137  2.1657 210.356   29.588  247.053   41.183  171.207   42.537  31.878  2.7092 26.396  3.3794 5.481844       4.331339 
1 1 1 2   14 19 o 33.392  2.0328 274.515   32.360  282.194   46.354  267.215   45.196  33.848  2.8719 32.935  2.8777 0.9127274      4.065611 
1 1 1 2   14 20 o 20.879  2.6793 112.746   25.947  95.454    34.443  135.436   39.456  18.831  3.9613 22.928  3.6089 -4.096563      5.358686 
1 1 1 2   14 21 o 28.230  2.3136 209.427   31.106  200.185   42.724  219.853   45.378  27.589  3.2476 28.872  3.2961 -1.282995      4.627190 
1 1 1 2   14 22 o 23.095  2.6262 155.784   27.757  180.275   38.896  130.371   39.622  25.570  3.1901 20.621  4.1727 4.949394       5.252459 
1 1 1 2   15 0  o 457.388 6.7233 50054.05  1466.40 50054.05  1466.40 0.0000    0.0000  457.388 6.7233 ?       ?      ?              ?        
1 1 1 2   15 1  o 197.617 3.3158 9319.26   312.464 9319.26   312.464 0.0000    0.0000  197.617 3.3158 ?       ?      ?              ?        
1 1 1 2   15 2  o 190.802 2.7780 8527.39   236.633 8241.31   285.656 9153.04   422.438 185.838 3.2235 195.766 4.5253 -9.927689      5.555994 
1 1 1 2   15 3  o 259.742 4.0897 16134.55  506.513 15947.47  711.750 16326.52  720.975 258.217 5.7804 261.267 5.7870 -3.049744      8.179427 
1 1 1 2   15 4  f 168.856 2.5080 7043.86   175.680 7307.13   205.390 6326.15   339.116 175.003 2.4612 162.710 4.3707 12.29317       5.016060 
1 1 1 2   15 5  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   15 6  o 180.749 2.7115 7749.56   219.727 7633.53   267.440 7990.59   385.438 178.766 3.1373 182.732 4.4234 -3.966415      5.423036 
1 1 1 2   15 7  o 141.483 2.3277 4617.15   146.982 4335.27   176.430 5256.55   265.726 134.727 2.7462 148.240 3.7591 -13.51323      4.655409 
1 1 1 2   15 8  o 70.673  1.9390 1182.65   61.896  1160.90   75.843  1226.02   107.104 69.730  2.2809 71.615  3.1363 -1.884674      3.878032 
1 1 1 2   15 9  o 245.870 3.1789 13959.64  316.728 13497.76  359.806 15549.49  667.547 237.560 3.1762 254.180 5.5076 -16.61943      6.357806 
1 1 1 2   15 10 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   15 11 o 94.419  3.3573 2137.24   151.157 0.0000    0.0000  2137.24   151.157 ?       ?      94.419  3.3573 ?              ?        
1 1 1 2   15 12 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   15 13 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   15 14 o 79.491  1.6721 1514.21   63.356  1474.62   88.127  1556.57   91.148  78.418  2.3568 80.564  2.3726 -2.146370      3.344180 
1 1 1 2   15 15 o 64.142  2.3986 988.097   73.363  0.0000    0.0000  988.097   73.363  ?       ?      64.142  2.3986 ?              ?        
1 1 1 2   15 16 o 37.453  3.4184 340.738   61.051  0.0000    0.0000  340.738   61.051  ?       ?      37.453  3.4184 ?              ?        
1 1 1 2   15 17 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   15 18 o 10.835  4.1120 22.386    29.275  0.0000    0.0000  22.386    29.275  ?       ?      10.835  4.1120 ?              ?        
1 1 1 2   15 19 o 67.789  1.7039 1126.24   55.063  1119.03   76.821  1133.85   78.965  67.586  2.3837 67.992  2.4355 -0.4062042     3.407869 
1 1 1 2   15 20 o 8.0083  2.5295 -7.0910   20.007  3.3315    25.760  -22.9341  31.761  8.3949  3.5986 7.6216  3.5557 0.7732892      5.058901 
1 1 1 2   15 21 o 34.036  2.0710 303.259   33.568  288.146   46.042  320.406   49.043  33.151  2.9126 34.922  2.9451 -1.771107      4.142062 
1 1 1 2   16 0  o 97.540  1.9252 2171.68   84.672  1988.83   102.271 2570.14   150.973 91.306  2.3489 103.775 3.0509 -12.46905      3.850377 
1 1 1 2   16 1  o 248.214 3.5339 15289.33  398.988 17076.82  513.081 12554.85  634.602 267.385 4.0241 229.042 5.8104 38.34261       7.067803 
1 1 1 2   16 2  o 106.421 2.1529 2701.81   109.254 2701.81   109.254 0.0000    0.0000  106.421 2.1529 ?       ?      ?              ?        
1 1 1 2   16 3  o 259.636 4.0999 16090.24  506.640 15007.56  692.623 17336.21  743.023 250.277 5.8036 268.996 5.7926 -18.71970      8.199744 
1 1 1 2   16 4  o 103.278 2.0344 2544.73   94.367  2540.76   115.427 2552.74   163.873 103.181 2.3460 103.374 3.3244 -0.1934433     4.068822 
1 1 1 2   16 5  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   16 6  o 102.832 3.3525 2528.06   164.392 0.0000    0.0000  2528.06   164.392 ?       ?      102.832 3.3525 ?              ?        
1 1 1 2   16 7  o 130.245 2.2541 3994.00   131.955 3876.62   160.484 4238.96   231.846 127.392 2.6418 133.098 3.6530 -5.706177      4.508162 
1 1 1 2   16 8  o 101.532 1.9544 2459.89   81.811  2456.10   94.367  2471.33   164.145 101.436 1.9510 101.628 3.3871 -0.1927795     3.908812 
1 1 1 2   16 9  o 159.637 4.1805 6115.79   318.234 0.0000    0.0000  6115.79   318.234 ?       ?      159.637 4.1805 ?              ?        
1 1 1 2   16 10 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   16 11 o 49.819  3.1805 595.329   75.557  0.0000    0.0000  595.329   75.557  ?       ?      49.819  3.1805 ?              ?        
1 1 1 2   16 12 o 41.983  1.6979 423.503   33.845  465.711   47.665  380.581   48.066  44.110  2.2661 39.856  2.5291 4.253876       3.395822 
1 1 1 2   16 13 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   16 14 o 33.786  1.9107 274.638   30.699  276.225   41.971  272.811   45.020  33.902  2.5962 33.670  2.8040 0.2323151      3.821357 
1 1 1 2   16 15 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   16 16 o 12.914  4.9150 30.814    41.902  0.0000    0.0000  30.814    41.902  ?       ?      12.914  4.9150 ?              ?        
1 1 1 2   16 17 o 33.900  2.0369 281.880   32.701  304.048   44.989  257.051   47.614  35.375  2.6671 32.426  3.0794 2.949524       4.073791 
1 1 1 2   16 18 o 31.410  2.8743 242.851   43.051  0.0000    0.0000  242.851   43.051  ?       ?      31.410  2.8743 ?              ?        
1 1 1 2   16 19 o 62.596  1.7087 965.679   50.956  946.955   70.310  986.394   73.954  61.990  2.3786 63.202  2.4539 -1.211700      3.417461 
1 1 1 2   16 20 o 19.676  2.9728 109.454   26.973  103.613   36.545  116.444   39.977  19.144  4.1249 20.207  4.2819 -1.063124      5.945525 
1 1 1 2   16 21 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   17 0  o 148.382 2.5893 5255.20   183.205 5255.20   183.205 0.0000    0.0000  148.382 2.5893 ?       ?      ?              ?        
1 1 1 2   17 1  o 228.429 3.9308 12473.87  428.162 12473.87  428.162 0.0000    0.0000  228.429 3.9308 ?       ?      ?              ?        
1 1 1 2   17 2  o 137.256 2.2423 4251.24   136.470 3870.79   162.096 5177.31   252.898 127.331 2.6697 147.181 3.6034 -19.84937      4.484597 
1 1 1 2   17 3  o 157.361 2.8887 5891.75   216.010 6618.04   317.965 5269.26   294.368 166.328 4.0090 148.395 4.1600 17.93274       5.777301 
1 1 1 2   17 4  o 118.169 2.1496 3343.50   114.106 3357.45   139.800 3315.66   197.501 118.582 2.4723 117.756 3.5172 0.8261337      4.299230 
1 1 1 2   17 5  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   17 6  o 191.149 2.8585 8876.48   246.472 9155.88   305.543 8355.96   417.042 195.667 3.2747 186.630 4.6862 9.037338       5.716969 
1 1 1 2   17 7  o 112.096 2.1269 2999.72   107.634 2989.42   132.297 3019.89   185.109 111.864 2.4802 112.328 3.4559 -0.4644241     4.253739 
1 1 1 2   17 8  o 116.998 3.5505 3279.29   198.083 0.0000    0.0000  3279.29   198.083 ?       ?      116.998 3.5505 ?              ?        
1 1 1 2   17 9  o 33.784  1.7094 272.811   27.527  283.940   39.230  262.017   38.636  34.464  2.3871 33.104  2.4475 1.359436       3.418858 
1 1 1 2   17 10 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   17 11 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   17 12 o 74.720  1.6313 1338.11   58.092  1385.47   82.076  1290.57   82.232  76.051  2.2632 73.388  2.3498 2.663918       3.262499 
1 1 1 2   17 13 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   17 14 o 45.261  2.5358 492.634   54.730  0.0000    0.0000  492.634   54.730  ?       ?      45.261  2.5358 ?              ?        
1 1 1 2   17 15 o 50.471  2.4069 613.317   57.927  613.317   57.927  0.0000    0.0000  50.471  2.4069 ?       ?      ?              ?        
1 1 1 2   17 16 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   17 17 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   17 18 o 20.676  3.8698 112.145   36.751  0.0000    0.0000  112.145   36.751  ?       ?      20.676  3.8698 ?              ?        
1 1 1 2   17 19 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   17 20 o 22.670  2.6309 142.043   27.412  138.277   35.878  147.323   42.489  22.711  3.3129 22.629  4.0881 0.8254242E-01  5.261875 
1 1 1 2   17 21 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   18 0  o 230.462 3.0425 12672.55  289.387 12628.69  333.854 12805.07  580.351 229.904 3.0453 231.021 5.2681 -1.116837      6.084994 
1 1 1 2   18 1  o 132.434 2.1438 4253.56   117.334 4318.92   136.094 4064.30   231.586 134.519 2.1217 130.350 3.7258 4.168564       4.287535 
1 1 1 2   18 2  o 67.225  1.7210 1008.47   52.446  869.274   63.354  1311.58   93.490  60.345  2.2016 74.105  2.6457 -13.75988      3.441902 
1 1 1 2   18 3  o 53.566  2.1231 692.440   53.222  535.521   74.688  854.325   75.861  47.326  3.3096 59.805  2.6601 -12.47931      4.246104 
1 1 1 2   18 4  o 156.680 2.3405 5837.65   150.852 5805.53   173.650 5936.43   304.557 155.926 2.3355 157.435 4.0568 -1.508972      4.681065 
1 1 1 2   18 5  o 90.403  3.1873 1954.57   137.400 0.0000    0.0000  1954.57   137.400 ?       ?      90.403  3.1873 ?              ?        
1 1 1 2   18 6  o 136.849 3.7834 4486.99   246.888 0.0000    0.0000  4486.99   246.888 ?       ?      136.849 3.7834 ?              ?        
1 1 1 2   18 7  o 46.918  2.0640 564.366   42.691  661.974   54.312  406.560   69.058  52.643  2.1636 41.193  3.5157 11.45029       4.128087 
1 1 1 2   18 8  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   18 9  o 76.814  2.2421 1410.95   82.125  0.0000    0.0000  1410.95   82.125  ?       ?      76.814  2.2421 ?              ?        
1 1 1 2   18 10 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   18 11 o 55.945  2.2413 749.572   59.793  749.572   59.793  0.0000    0.0000  55.945  2.2413 ?       ?      ?              ?        
1 1 1 2   18 12 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   18 13 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   18 14 o 32.089  1.9491 249.623   29.593  285.445   41.894  213.950   41.807  34.425  2.5521 29.754  2.9466 4.671532       3.898180 
1 1 1 2   18 15 o 23.784  3.2475 137.803   36.830  0.0000    0.0000  137.803   36.830  ?       ?      23.784  3.2475 ?              ?        
1 1 1 2   18 16 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   18 17 o 29.628  2.0989 217.018   29.620  219.591   41.107  214.239   42.718  29.838  2.8892 29.418  3.0452 0.4202080      4.197707 
1 1 1 2   18 18 o 35.463  2.1880 312.479   36.543  348.794   57.341  287.644   47.419  37.074  3.2435 33.852  2.9376 3.221867       4.376040 
1 1 1 2   18 19 o 35.881  1.9520 327.975   33.265  321.435   44.924  335.914   49.496  35.580  2.6478 36.182  2.8688 -0.6012154     3.903991 
1 1 1 2   18 20 o 17.517  3.0221 96.686    25.509  116.092   34.865  74.333    37.419  19.959  3.8022 15.076  4.6985 4.882600       6.044186 
1 1 1 2   19 0  o 75.599  2.9891 1365.98   107.756 0.0000    0.0000  1365.98   107.756 ?       ?      75.599  2.9891 ?              ?        
1 1 1 2   19 1  f 92.525  1.8878 1958.85   78.614  1801.56   94.832  2304.42   140.562 86.862  2.2895 98.187  3.0022 -11.32542      3.775560 
1 1 1 2   19 2  o 95.844  3.2103 2196.81   146.723 0.0000    0.0000  2196.81   146.723 ?       ?      95.844  3.2103 ?              ?        
1 1 1 2   19 3  o 140.310 2.7186 4680.76   180.992 5387.94   267.984 4087.64   245.424 149.999 3.7466 130.621 3.9402 19.37796       5.437137 
1 1 1 2   19 4  o 52.498  2.0028 711.948   45.757  830.415   57.481  507.018   75.601  58.975  2.0440 46.022  3.4449 12.95260       4.005651 
1 1 1 2   19 5  o 71.456  3.0317 1221.60   103.300 0.0000    0.0000  1221.60   103.300 ?       ?      71.456  3.0317 ?              ?        
1 1 1 2   19 6  o 43.195  1.8641 445.253   37.477  441.935   47.954  450.458   60.069  43.002  2.3386 43.387  2.9034 -0.3849373     3.728110 
1 1 1 2   19 7  o 55.661  2.9694 741.987   78.812  0.0000    0.0000  741.987   78.812  ?       ?      55.661  2.9694 ?              ?        
1 1 1 2   19 8  o 80.582  2.2322 1552.89   85.775  0.0000    0.0000  1552.89   85.775  ?       ?      80.582  2.2322 ?              ?        
1 1 1 2   19 9  o 106.991 2.4288 2741.03   123.913 2741.03   123.913 0.0000    0.0000  106.991 2.4288 ?       ?      ?              ?        
1 1 1 2   19 10 o 17.353  2.4378 75.037    19.460  76.734    27.701  73.383    27.344  17.553  3.4324 17.152  3.4626 0.4011040      4.875523 
1 1 1 2   19 11 f 18.592  3.6137 86.322    30.884  86.322    30.884  0.0000    0.0000  18.592  3.6137 ?       ?      ?              ?        
1 1 1 2   19 12 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   19 13 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   19 14 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   19 15 o 31.807  1.9887 248.376   29.524  310.854   42.245  188.730   41.277  35.825  2.4729 27.788  3.1151 8.037453       3.977333 
1 1 1 2   19 16 o 53.107  2.4216 686.764   61.324  686.764   61.324  0.0000    0.0000  53.107  2.4216 ?       ?      ?              ?        
1 1 1 2   19 17 o 32.362  1.9666 260.904   30.206  276.817   41.700  243.337   43.813  33.479  2.6121 31.244  2.9407 2.234165       3.933255 
1 1 1 2   19 18 o 14.423  3.0093 56.300    22.635  38.904    30.342  78.128    33.990  12.189  4.2499 16.657  4.2618 -4.467788      6.018650 
1 1 1 2   19 19 o 11.571  3.0032 34.042    22.438  17.580    30.426  53.668    33.222  9.7776  4.0324 13.365  4.4517 -3.587706      6.006484 
1 1 1 2   19 20 o 19.116  2.9246 115.506   25.883  122.886   35.924  107.538   37.325  20.054  3.8971 18.177  4.3618 1.876497       5.849135 
1 1 1 2   20 0  o 109.487 3.3694 2869.11   175.916 0.0000    0.0000  2869.11   175.916 ?       ?      109.487 3.3694 ?              ?        
1 1 1 2   20 1  o 119.306 2.3210 3400.09   132.043 3400.09   132.043 0.0000    0.0000  119.306 2.3210 ?       ?      ?              ?        
1 1 1 2   20 2  o 74.686  2.0156 1447.45   65.437  1712.63   82.650  1001.96   107.124 84.688  2.0466 64.683  3.4731 20.00493       4.031241 
1 1 1 2   20 3  o 139.377 2.6884 4654.38   178.574 4440.20   249.045 4881.04   256.191 136.072 3.8382 142.683 3.7654 -6.610565      5.376801 
1 1 1 2   20 4  o 101.541 2.1171 2576.55   96.157  2841.22   120.869 2120.25   158.704 109.036 2.3247 94.046  3.5389 14.98937       4.234112 
1 1 1 2   20 5  o 88.123  1.9456 1842.40   77.609  1808.61   95.325  1908.84   133.656 86.984  2.2982 89.262  3.1401 -2.278069      3.891258 
1 1 1 2   20 6  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   20 7  o 91.139  2.2885 1987.18   99.457  1987.18   99.457  0.0000    0.0000  91.139  2.2885 ?       ?      ?              ?        
1 1 1 2   20 8  o 35.852  2.2271 307.631   38.075  0.0000    0.0000  307.631   38.075  ?       ?      35.852  2.2271 ?              ?        
1 1 1 2   20 9  f 77.917  1.5892 1453.84   59.011  1524.52   84.135  1385.41   82.791  79.786  2.2114 76.048  2.2830 3.738136       3.178454 
1 1 1 2   20 10 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   20 11 o 50.833  2.1936 665.409   47.536  732.091   57.595  522.924   84.190  55.249  2.1861 46.417  3.8037 8.831551       4.387137 
1 1 1 2   20 12 o 76.031  2.3164 1389.10   83.983  1389.10   83.983  0.0000    0.0000  76.031  2.3164 ?       ?      ?              ?        
1 1 1 2   20 13 o 71.886  2.3185 1244.18   79.475  0.0000    0.0000  1244.18   79.475  ?       ?      71.886  2.3185 ?              ?        
1 1 1 2   20 14 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   20 15 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   20 16 o 20.251  3.3630 102.957   32.476  102.957   32.476  0.0000    0.0000  20.251  3.3630 ?       ?      ?              ?        
1 1 1 2   20 17 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   20 18 f 21.777  2.5189 129.427   25.297  139.998   34.718  117.462   36.936  23.106  3.1510 20.448  3.9308 2.657532       5.037884 
1 1 1 2   20 19 o 22.093  2.5085 139.754   25.502  155.311   35.406  122.981   36.763  23.861  3.1118 20.326  3.9353 3.534943       5.016914 
1 1 1 2   21 0  o 26.577  2.0736 173.316   25.370  122.481   36.078  223.040   35.681  22.609  3.3464 30.545  2.4497 -7.935663      4.147203 
1 1 1 2   21 1  o 129.216 2.1346 4064.41   113.936 4134.34   132.204 3862.54   224.630 131.549 2.1075 126.883 3.7126 4.666382       4.269117 
1 1 1 2   21 2  o 64.472  1.7042 927.607   49.918  792.305   60.431  1218.21   88.565  57.579  2.2010 71.364  2.6025 -13.78496      3.408441 
1 1 1 2   21 3  o 82.969  3.0473 1649.16   120.561 0.0000    0.0000  1649.16   120.561 ?       ?      82.969  3.0473 ?              ?        
1 1 1 2   21 4  f 61.614  2.9164 909.510   85.687  0.0000    0.0000  909.510   85.687  ?       ?      61.614  2.9164 ?              ?        
1 1 1 2   21 5  o 40.010  1.4941 382.687   28.492  384.659   40.972  380.840   39.648  40.108  2.1423 39.911  2.0833 0.1964569      2.988200 
1 1 1 2   21 6  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   21 7  f 144.896 2.7707 5037.56   191.439 5037.56   191.439 0.0000    0.0000  144.896 2.7707 ?       ?      ?              ?        
1 1 1 2   21 8  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   21 9  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   21 10 f 17.432  2.3806 74.683    19.327  90.839    28.111  60.201    26.615  19.407  3.0376 15.457  3.6664 3.950149       4.761240 
1 1 1 2   21 11 o 47.159  2.1461 574.430   43.853  646.006   54.160  438.177   74.725  51.870  2.1896 42.447  3.6918 9.423130       4.292270 
1 1 1 2   21 12 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   21 13 o 13.106  3.9559 42.937    26.794  0.0000    0.0000  42.937    26.794  ?       ?      13.106  3.9559 ?              ?        
1 1 1 2   21 14 o 38.105  1.8104 353.274   32.891  353.422   46.896  353.130   46.144  38.107  2.5808 38.103  2.5396 0.3490448E-02  3.620818 
1 1 1 2   21 15 o 58.891  1.6664 847.537   46.747  879.651   65.571  814.345   66.662  60.065  2.2893 57.717  2.4221 2.348782       3.332826 
1 1 1 2   21 16 o 11.193  2.8200 28.038    22.889  50.299    25.382  -68.8587  52.957  13.705  3.7672 8.6803  4.1974 5.025101       5.640033 
1 1 1 2   21 17 o 15.040  3.9271 63.467    28.469  63.467    28.469  0.0000    0.0000  15.040  3.9271 ?       ?      ?              ?        
1 1 1 2   21 18 o 16.097  3.0916 79.887    24.387  73.697    34.129  86.345    34.858  15.401  4.4175 16.792  4.3265 -1.390581      6.183278 
1 1 1 2   22 0  o 102.175 2.3518 2487.83   113.867 2126.08   154.738 2915.09   168.163 94.105  3.4483 110.245 3.1988 -16.13974      4.703516 
1 1 1 2   22 1  o 72.796  1.7563 1301.38   52.529  1335.63   60.938  1202.33   103.626 74.780  1.7089 70.813  3.0689 3.967567       3.512598 
1 1 1 2   22 2  o 47.575  2.7686 542.256   62.810  0.0000    0.0000  542.256   62.810  ?       ?      47.575  2.7686 ?              ?        
1 1 1 2   22 3  o 85.061  2.2414 1726.33   90.086  2079.78   132.740 1424.54   122.658 93.116  2.9895 77.006  3.3403 16.10932       4.482708 
1 1 1 2   22 4  o 30.270  1.4849 217.876   21.365  236.017   31.806  202.961   28.840  31.410  2.1235 29.130  2.0763 2.280413       2.969877 
1 1 1 2   22 5  o 50.131  1.7739 581.117   40.071  666.399   71.137  541.480   48.497  52.695  2.8310 47.567  2.1381 5.128357       3.547703 
1 1 1 2   22 6  o 86.859  3.1888 1815.55   132.075 1815.55   132.075 0.0000    0.0000  86.859  3.1888 ?       ?      ?              ?        
1 1 1 2   22 7  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   22 8  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   22 9  o 43.043  2.2110 444.528   45.380  0.0000    0.0000  444.528   45.380  ?       ?      43.043  2.2110 ?              ?        
1 1 1 2   22 10 o 76.133  2.2556 1392.56   81.888  0.0000    0.0000  1392.56   81.888  ?       ?      76.133  2.2556 ?              ?        
1 1 1 2   22 11 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   22 12 o 29.475  2.6632 210.544   37.431  0.0000    0.0000  210.544   37.431  ?       ?      29.475  2.6632 ?              ?        
1 1 1 2   22 13 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   22 14 o 51.889  2.3755 656.870   58.777  0.0000    0.0000  656.870   58.777  ?       ?      51.889  2.3755 ?              ?        
1 1 1 2   22 15 o 28.533  3.5900 208.404   48.845  208.404   48.845  0.0000    0.0000  28.533  3.5900 ?       ?      ?              ?        
1 1 1 2   22 16 o 32.745  2.1702 271.207   33.447  300.037   52.544  251.567   43.367  34.057  3.2354 31.433  2.8934 2.624620       4.340456 
1 1 1 2   22 17 o 11.192  2.8457 29.517    22.525  -7.1853   34.413  57.031    29.795  8.5232  3.8747 13.861  4.1688 -5.338195      5.691430 
1 1 1 2   22 18 o 12.229  3.0633 45.755    22.577  65.975    34.836  31.111    29.647  13.956  4.5542 10.503  4.0979 3.452960       6.126524 
1 1 1 2   23 0  o 74.681  3.0304 1339.11   107.918 0.0000    0.0000  1339.11   107.918 ?       ?      74.681  3.0304 ?              ?        
1 1 1 2   23 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   23 2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   23 3  o 22.748  2.2250 123.911   24.135  123.911   24.135  0.0000    0.0000  22.748  2.2250 ?       ?      ?              ?        
1 1 1 2   23 4  o 55.472  1.4612 735.195   38.463  840.832   55.756  639.278   53.128  59.276  1.9725 51.667  2.1564 7.608955       2.922483 
1 1 1 2   23 5  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   23 6  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   23 7  o 89.583  1.6299 1924.66   69.544  2058.79   99.702  1797.56   97.053  92.633  2.2571 86.533  2.3520 6.099335       3.259861 
1 1 1 2   23 8  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   23 9  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   23 10 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   23 11 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   23 12 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   23 13 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   23 14 o 20.245  2.3260 105.340   21.684  123.176   30.810  87.834    30.524  22.217  2.9083 18.274  3.6309 3.942923       4.652021 
1 1 1 2   23 15 o 34.760  2.5253 302.178   41.858  302.178   41.858  0.0000    0.0000  34.760  2.5253 ?       ?      ?              ?        
1 1 1 2   23 16 o 13.845  2.9528 56.729    21.722  68.827    29.415  42.217    32.216  15.437  3.9728 12.254  4.3696 3.182989       5.905664 
1 1 1 2   23 17 o 9.8521  2.7717 23.315    19.619  16.781    27.116  30.494    28.422  9.1775  3.7977 10.527  4.0380 -1.349279      5.543305 
1 1 1 2   24 0  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   24 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   24 2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   24 3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   24 4  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   24 5  o 57.794  1.9832 865.923   49.826  999.037   62.301  629.665   83.000  64.567  2.0235 51.022  3.4115 13.54539       3.966465 
1 1 1 2   24 6  o 82.966  2.2522 1652.42   89.104  0.0000    0.0000  1652.42   89.104  ?       ?      82.966  2.2522 ?              ?        
1 1 1 2   24 7  o 31.595  3.0109 241.245   45.361  0.0000    0.0000  241.245   45.361  ?       ?      31.595  3.0109 ?              ?        
1 1 1 2   24 8  o 53.869  2.1617 697.463   55.529  0.0000    0.0000  697.463   55.529  ?       ?      53.869  2.1617 ?              ?        
1 1 1 2   24 9  o 34.665  1.6652 288.029   27.443  315.540   40.698  265.090   37.163  36.173  2.3594 33.157  2.3504 3.016209       3.330388 
1 1 1 2   24 10 o 37.001  1.6870 330.149   29.689  364.896   43.162  298.943   40.903  38.855  2.3295 35.146  2.4406 3.709507       3.373920 
1 1 1 2   24 11 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   24 12 o 23.138  3.6589 134.732   40.371  0.0000    0.0000  134.732   40.371  ?       ?      23.138  3.6589 ?              ?        
1 1 1 2   24 13 o 30.129  2.6161 224.611   37.586  0.0000    0.0000  224.611   37.586  ?       ?      30.129  2.6161 ?              ?        
1 1 1 2   24 14 f 37.971  1.7549 360.198   31.693  388.556   44.795  331.775   44.846  39.540  2.3758 36.402  2.5835 3.137970       3.509836 
1 1 1 2   24 15 o 19.425  3.8386 105.991   34.295  105.991   34.295  0.0000    0.0000  19.425  3.8386 ?       ?      ?              ?        
1 1 1 2   24 16 o 27.245  2.1157 200.267   27.389  204.419   37.539  195.542   40.050  27.701  2.8419 26.789  3.1352 0.9116936      4.231496 
1 1 1 2   25 0  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   25 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   25 2  o 48.735  2.0159 569.207   46.849  569.207   46.849  0.0000    0.0000  48.735  2.0159 ?       ?      ?              ?        
1 1 1 2   25 3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   25 4  o 43.076  2.0583 445.051   42.278  445.051   42.278  0.0000    0.0000  43.076  2.0583 ?       ?      ?              ?        
1 1 1 2   25 5  o 43.788  1.9966 459.941   41.689  0.0000    0.0000  459.941   41.689  ?       ?      43.788  1.9966 ?              ?        
1 1 1 2   25 6  o 16.157  2.1308 62.254    15.777  97.010    24.487  37.587    20.629  20.060  2.5599 12.253  3.4071 7.806604       4.261650 
1 1 1 2   25 7  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   25 8  o 11.084  3.4545 29.996    20.228  0.0000    0.0000  29.996    20.228  ?       ?      11.084  3.4545 ?              ?        
1 1 1 2   25 9  o 9.3778  2.4887 16.342    14.803  19.018    23.557  14.595    19.030  9.9123  3.7043 8.8434  3.3246 1.068879       4.977442 
1 1 1 2   25 10 o 43.010  1.5984 447.867   32.748  474.562   47.551  423.782   45.166  44.229  2.2546 41.792  2.2664 2.437050       3.196881 
1 1 1 2   25 11 o 43.451  2.2902 460.484   47.452  0.0000    0.0000  460.484   47.452  ?       ?      43.451  2.2902 ?              ?        
1 1 1 2   25 12 o 23.467  2.9308 137.745   32.796  137.745   32.796  0.0000    0.0000  23.467  2.9308 ?       ?      ?              ?        
1 1 1 2   25 13 o 23.594  2.0666 141.204   23.187  143.387   34.164  139.340   31.573  23.714  3.0212 23.475  2.8205 0.2389603      4.133155 
1 1 1 2   25 14 o 43.369  1.7381 475.814   35.788  536.169   51.624  419.970   49.658  46.126  2.3470 40.612  2.5642 5.514416       3.476176 
1 1 1 2   25 15 o 26.371  2.9251 185.861   36.783  0.0000    0.0000  185.861   36.783  ?       ?      26.371  2.9251 ?              ?        
1 1 1 2   26 0  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   26 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   26 2  o 24.832  2.0874 148.031   24.717  148.031   24.717  0.0000    0.0000  24.832  2.0874 ?       ?      ?              ?        
1 1 1 2   26 3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   26 4  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   26 5  o 76.679  2.2021 1415.50   80.517  1415.50   80.517  0.0000    0.0000  76.679  2.2021 ?       ?      ?              ?        
1 1 1 2   26 6  o 21.734  1.9473 113.072   18.381  178.516   28.524  66.599    24.037  27.213  2.1981 16.255  3.2150 10.95887       3.894618 
1 1 1 2   26 7  o 18.520  2.0946 83.049    17.766  108.554   27.184  64.034    23.472  21.135  2.6973 15.906  3.2053 5.228986       4.189239 
1 1 1 2   26 8  o 49.911  2.1618 602.698   51.451  0.0000    0.0000  602.698   51.451  ?       ?      49.911  2.1618 ?              ?        
1 1 1 2   26 9  o 16.042  2.2937 59.191    17.897  118.321   28.816  22.054    22.836  21.960  2.7518 10.124  3.6704 11.83669       4.587343 
1 1 1 2   26 10 o 28.143  1.7720 193.768   23.663  201.865   35.539  187.319   31.717  28.637  2.6025 27.649  2.4056 0.9877663      3.544025 
1 1 1 2   26 11 o 40.966  1.6547 412.404   32.259  450.419   46.857  378.151   44.478  42.780  2.2970 39.152  2.3824 3.628254       3.309382 
1 1 1 2   26 12 o 14.372  3.3153 56.946    24.283  55.861    28.293  59.980    47.318  14.180  4.0069 14.565  5.2829 -0.3847055     6.630556 
1 1 1 2   26 13 o 13.177  2.8587 49.885    19.981  39.989    28.473  59.489    28.048  11.981  4.1203 14.373  3.9639 -2.392038      5.717450 
1 1 1 2   26 14 o 8.8594  2.5487 15.398    16.907  14.621    24.008  16.162    23.814  8.7941  3.5991 8.9246  3.6098 -0.1304731     5.097441 
1 1 1 2   27 0  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   27 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   27 2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   27 3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   27 4  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   27 5  o 10.195  3.5030 23.692    20.578  23.692    20.578  0.0000    0.0000  10.195  3.5030 ?       ?      ?              ?        
1 1 1 2   27 6  o 29.690  1.5423 210.279   21.677  242.417   33.092  186.123   28.690  31.646  2.1929 27.733  2.1694 3.912348       3.084695 
1 1 1 2   27 7  o 28.985  1.6334 202.444   22.464  223.261   33.888  186.126   30.004  30.293  2.3460 27.676  2.2735 2.616945       3.266820 
1 1 1 2   27 8  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   27 9  o 20.301  2.1078 101.269   19.546  134.081   30.281  77.831    25.592  23.249  2.7314 17.354  3.2109 5.894770       4.215510 
1 1 1 2   27 10 o 17.362  2.2450 75.596    17.997  94.620    28.284  62.656    23.328  19.314  3.0711 15.411  3.2754 3.903505       4.489972 
1 1 1 2   27 11 o 29.116  1.8550 210.673   25.339  270.040   38.283  164.390   33.802  32.815  2.4466 25.416  2.7890 7.398457       3.710009 
1 1 1 2   27 12 o 26.128  1.9776 175.732   24.462  206.863   36.138  149.404   33.234  28.338  2.6743 23.917  2.9141 4.421350       3.955206 
1 1 1 2   27 13 o 31.869  1.8053 265.249   27.428  273.192   39.263  257.678   38.331  32.343  2.5458 31.396  2.5603 0.9474258      3.610584 
1 1 1 2   28 0  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   28 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   28 2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   28 3  o 55.348  2.0590 740.311   54.343  740.311   54.343  0.0000    0.0000  55.348  2.0590 ?       ?      ?              ?        
1 1 1 2   28 4  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   28 5  o 12.153  3.2699 37.956    19.365  37.956    19.365  0.0000    0.0000  12.153  3.2699 ?       ?      ?              ?        
1 1 1 2   28 6  o 29.710  2.3067 215.522   32.679  215.522   32.679  0.0000    0.0000  29.710  2.3067 ?       ?      ?              ?        
1 1 1 2   28 7  o 34.998  1.5325 297.529   25.499  326.438   37.793  273.373   34.546  36.549  2.1685 33.448  2.1660 3.101391       3.064919 
1 1 1 2   28 8  o 15.919  4.1281 69.333    31.600  0.0000    0.0000  69.333    31.600  ?       ?      15.919  4.1281 ?              ?        
1 1 1 2   28 9  o 6.2802  1.9640 -3.3551   11.574  -14.0300  19.663  2.3042    14.317  6.1179  2.8349 6.4425  2.7190 -0.3245754     3.928043 
1 1 1 2   28 10 o 21.222  1.9857 112.947   19.861  136.185   30.983  96.737    25.877  23.025  2.8219 19.419  2.7945 3.605780       3.971440 
1 1 1 2   28 11 o 13.162  2.6326 49.169    16.953  54.796    27.174  45.584    21.691  13.646  3.9500 12.679  3.4814 0.9662399      5.265185 
1 1 1 2   28 12 o 11.246  2.6352 36.531    16.354  44.903    25.292  30.515    21.439  12.146  3.8732 10.345  3.5743 1.800351       5.270420 
1 1 1 2   29 0  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   29 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   29 2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   29 3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   29 4  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   29 5  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   29 6  o 23.267  2.5753 134.697   28.573  134.697   28.573  0.0000    0.0000  23.267  2.5753 ?       ?      ?              ?        
1 1 1 2   29 7  o 31.051  2.3270 239.471   34.456  239.471   34.456  0.0000    0.0000  31.051  2.3270 ?       ?      ?              ?        
1 1 1 2   29 8  o 7.7486  2.2519 7.9480    11.894  9.1142    23.960  7.5666    13.701  8.5563  3.5577 6.9409  2.7618 1.615399       4.503815 
1 1 1 2   29 9  o 10.390  2.6149 27.654    16.678  36.325    23.358  18.636    23.820  11.429  3.7292 9.3514  3.6665 2.077574       5.229721 
1 1 1 2   29 10 o 11.789  2.5502 39.055    15.536  48.882    24.365  32.323    20.168  12.873  3.7442 10.704  3.4634 2.169307       5.100430 
1 1 1 2   29 11 o 10.004  2.4367 26.552    14.438  41.501    22.214  15.618    18.998  11.709  3.6154 8.2981  3.2678 3.410954       4.873344 
1 1 1 2   30 0  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   30 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   30 2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   30 3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   30 4  o 21.961  2.2418 119.318   23.476  119.318   23.476  0.0000    0.0000  21.961  2.2418 ?       ?      ?              ?        
1 1 1 2   30 5  o 29.582  2.2550 217.589   31.810  217.589   31.810  0.0000    0.0000  29.582  2.2550 ?       ?      ?              ?        
1 1 1 2   30 6  o 11.215  3.4828 34.060    20.582  34.060    20.582  0.0000    0.0000  11.215  3.4828 ?       ?      ?              ?        
1 1 1 2   30 7  o 19.112  2.8997 95.356    26.426  95.356    26.426  0.0000    0.0000  19.112  2.8997 ?       ?      ?              ?        
1 1 1 2   30 8  o 24.875  1.7172 155.301   20.108  186.182   31.628  134.348   26.052  26.869  2.4685 22.880  2.3878 3.989088       3.434398 
1 1 1 2   30 9  f 10.242  3.8157 29.319    24.957  0.0000    0.0000  29.319    24.957  ?       ?      10.242  3.8157 ?              ?        
1 1 1 2   31 0  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   31 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   31 2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   31 3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   31 4  o 40.829  2.0617 416.265   40.139  416.265   40.139  0.0000    0.0000  40.829  2.0617 ?       ?      ?              ?        
1 1 1 2   31 5  o 40.988  2.1350 423.281   41.728  423.281   41.728  0.0000    0.0000  40.988  2.1350 ?       ?      ?              ?        
1 1 1 2   31 6  o 22.607  2.5230 132.844   27.199  132.844   27.199  0.0000    0.0000  22.607  2.5230 ?       ?      ?              ?        
1 1 1 2   31 7  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   32 0  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   32 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   32 2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   32 3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 2   32 4  o 13.081  2.6053 46.467    15.680  46.467    15.680  0.0000    0.0000  13.081  2.6053 ?       ?      ?              ?        
1 1 1 3   0  0  o 585.215 8.4651 81912.83  2360.03 81625.20  3331.46 82202.59  3343.75 584.182 11.971 586.247 11.972 -0.000000      0.000000 
1 1 1 3   0  1  o 292.357 4.5045 20420.46  627.289 20536.17  889.429 20305.94  884.829 293.182 6.3688 291.531 6.3718 -0.000000      0.000000 
1 1 1 3   0  2  o 82.499  2.1715 1629.81   85.159  1623.79   120.386 1635.85   120.479 82.345  3.0756 82.653  3.0664 -0.000000      0.000000 
1 1 1 3   0  3  o 148.203 2.7682 5249.96   195.312 5167.12   274.980 5334.31   277.463 147.020 3.9287 149.387 3.9011 -0.000000      0.000000 
1 1 1 3   0  4  f 84.781  2.2129 1721.39   89.177  1751.86   126.698 1691.47   125.541 85.529  3.1159 84.033  3.1429 -0.000000      0.000000 
1 1 1 3   0  5  o 179.087 3.1131 7667.87   265.486 7611.66   375.012 7724.34   375.897 178.426 4.4137 179.747 4.3915 -0.000000      0.000000 
1 1 1 3   0  6  o 70.317  2.1746 1185.63   72.585  1211.23   103.776 1161.12   101.561 71.064  3.0755 69.570  3.0751 -0.000000      0.000000 
1 1 1 3   0  7  o 522.065 7.6106 65287.82  1892.75 64644.03  2662.85 65945.24  2690.87 519.461 10.761 524.669 10.766 -0.000000      0.000000 
1 1 1 3   0  8  o 245.797 3.9295 14431.87  459.918 14016.94  642.512 14867.88  658.632 242.169 5.5706 249.426 5.5438 -0.000000      0.000000 
1 1 1 3   0  9  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 3   0  10 o 266.189 4.2017 16891.87  531.924 15831.44  730.187 18090.93  776.453 257.299 5.9586 275.079 5.9256 -0.000000      0.000000 
1 1 1 3   0  11 o 124.170 2.6398 3685.65   155.907 3796.04   224.891 3583.50   216.330 125.961 3.7517 122.378 3.7148 -0.000000      0.000000 
1 1 1 3   0  12 o 253.562 4.0607 15401.72  490.406 15458.18  696.502 15346.21  690.614 254.021 5.7567 253.103 5.7287 -0.000000      0.000000 
1 1 1 3   0  13 o 145.070 2.8621 5036.96   197.551 5145.44   284.608 4936.09   274.428 146.575 4.0791 143.565 4.0157 -0.000000      0.000000 
1 1 1 3   0  14 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 3   0  15 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 3   0  16 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 3   0  17 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 3   0  18 o 34.881  2.8727 297.373   47.037  0.0000    0.0000  297.373   47.037  34.881  2.8727 34.881  2.8727 -0.000000      0.000000 
1 1 1 3   0  19 o 85.446  3.4100 1765.28   138.438 0.0000    0.0000  1765.28   138.438 85.446  3.4100 85.446  3.4100 -0.000000      0.000000 
1 1 1 3   0  20 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 3   0  21 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 3   0  22 o 28.837  3.2293 211.496   42.976  0.0000    0.0000  211.496   42.976  28.837  3.2293 28.837  3.2293 -0.000000      0.000000 
1 1 1 3   0  23 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 3   0  24 f 8.4480  4.9145 29.624    32.612  0.0000    0.0000  29.624    32.612  8.4480  4.9145 8.4480  4.9145 -0.000000      0.000000 
1 1 1 3   1  0  o 373.087 3.9332 33212.44  699.708 33596.37  995.148 32837.05  984.019 375.219 5.5619 370.954 5.5629 4.264526       7.866408 
1 1 1 3   1  1  o 212.085 2.4661 10727.41  249.392 10578.27  350.687 10880.01  354.736 210.594 3.4921 213.576 3.4831 -2.982605      4.932272 
1 1 1 3   1  2  o 139.686 1.8858 4652.92   125.603 4570.06   176.415 4738.10   178.868 138.425 2.6726 140.947 2.6613 -2.522079      3.771688 
1 1 1 3   1  3  o 135.753 1.8619 4393.54   120.484 4231.68   168.391 4563.33   172.463 133.192 2.6513 138.314 2.6149 -5.121780      3.723821 
1 1 1 3   1  4  o 209.108 2.4418 10437.07  243.480 10508.18  345.062 10366.56  343.609 209.817 3.4488 208.398 3.4577 1.419296       4.883680 
1 1 1 3   1  5  o 221.353 2.5485 11696.89  268.996 11688.89  380.164 11704.92  380.671 221.277 3.6029 221.429 3.6052 -0.1515198     5.096931 
1 1 1 3   1  6  o 177.112 2.1824 7484.10   184.316 7527.59   261.312 7441.04   260.017 177.624 3.0851 176.600 3.0877 1.024231       4.364834 
1 1 1 3   1  7  o 282.785 3.0963 19087.08  417.514 18915.21  587.843 19262.05  593.101 281.500 4.3793 284.069 4.3785 -2.569214      6.192654 
1 1 1 3   1  8  o 168.444 2.1301 6768.38   171.099 6758.60   241.858 6778.18   242.083 168.322 3.0133 168.566 3.0117 -0.2436981     4.260289 
1 1 1 3   1  9  o 210.753 4.9680 10605.71  499.269 0.0000    0.0000  10605.71  499.269 ?       ?      210.753 4.9680 ?              ?        
1 1 1 3   1  10 o 402.354 4.2236 38703.46  810.321 39056.41  1151.17 38356.84  1140.83 404.172 5.9730 400.536 5.9731 3.636108       8.447153 
1 1 1 3   1  11 f 158.489 2.0821 5994.99   157.358 5954.21   221.951 6036.20   223.128 157.947 2.9469 159.031 2.9423 -1.083954      4.164299 
1 1 1 3   1  12 o 114.761 1.8326 3144.26   100.286 3148.44   141.860 3140.09   141.792 114.838 2.5906 114.685 2.5928 0.1525116      3.665167 
1 1 1 3   1  13 o 89.431  1.7673 1909.96   75.361  1878.24   106.207 1942.13   106.949 88.682  2.5115 90.180  2.4871 -1.497185      3.534570 
1 1 1 3   1  14 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 3   1  15 o 138.195 3.9541 4587.50   260.569 0.0000    0.0000  4587.50   260.569 ?       ?      138.195 3.9541 ?              ?        
1 1 1 3   1  16 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 3   1  17 o 144.682 2.0085 5028.81   138.572 5036.21   196.221 5021.45   195.721 144.788 2.8421 144.576 2.8389 0.2111053      4.017074 
1 1 1 3   1  18 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 3   1  19 o 112.003 3.6190 3054.51   193.288 3054.51   193.288 0.0000    0.0000  112.003 3.6190 ?       ?      ?              ?        
1 1 1 3   1  20 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 3   1  21 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 3   1  22 o 29.572  2.2754 221.688   32.081  220.340   44.929  223.091   45.824  29.493  3.1946 29.651  3.2409 -0.1581287     4.550749 
1 1 1 3   1  23 o 13.615  5.9082 41.698    71.119  0.0000    0.0000  41.698    71.119  ?       ?      13.615  5.9082 ?              ?        
1 1 1 3   1  24 o 28.447  2.3744 229.146   32.194  220.844   44.815  238.000   46.279  27.901  3.3684 28.994  3.3473 -1.092335      4.748731 
1 1 1 3   2  0  o 664.717 6.7561 105635.50 2141.46 105216.20 3022.09 106058.30 3034.91 663.393 9.5533 666.042 9.5557 -2.649109      13.51214 
1 1 1 3   2  1  o 354.204 3.7533 29933.73  633.841 29330.88  887.199 30562.20  905.864 350.563 5.3073 357.845 5.3087 -7.282593      7.506625 
1 1 1 3   2  2  o 195.995 2.3307 9157.33   217.749 8863.36   303.466 9469.31   312.625 192.755 3.3016 199.235 3.2906 -6.480347      4.661403 
1 1 1 3   2  3  o 281.199 3.7762 18964.32  478.240 19114.55  588.026 18670.82  821.932 282.948 4.3582 279.451 6.1681 3.496796       7.552417 
1 1 1 3   2  4  o 338.417 3.6068 27373.97  582.019 27101.82  818.601 27652.18  827.672 336.717 5.0983 340.118 5.1033 -3.400848      7.213592 
1 1 1 3   2  5  o 147.732 1.9547 5206.90   137.692 5293.17   195.526 5122.03   193.936 148.946 2.7529 146.518 2.7758 2.428452       3.909425 
1 1 1 3   2  6  o 221.564 2.5511 11714.65  269.528 11811.31  382.360 11619.18  379.990 222.472 3.6043 220.655 3.6114 1.817261       5.102245 
1 1 1 3   2  7  o 343.546 3.6566 28183.09  598.999 27936.09  843.201 28434.73  851.079 342.027 5.1700 345.065 5.1723 -3.038666      7.313127 
1 1 1 3   2  8  o 220.972 2.5582 11646.73  269.517 11393.68  377.449 11909.96  384.970 218.523 3.6223 223.420 3.6135 -4.896561      5.116427 
1 1 1 3   2  9  o 364.432 5.4676 31777.02  950.101 32191.82  1351.82 31372.09  1335.62 366.783 7.7291 362.081 7.7356 4.701080       10.93519 
1 1 1 3   2  10 o 162.150 2.1036 6272.10   162.633 6149.99   228.408 6397.67   231.619 160.549 2.9835 163.751 2.9663 -3.201660      4.207121 
1 1 1 3   2  11 o 182.947 2.2675 7990.13   197.816 8003.94   279.802 7976.33   279.706 183.105 3.2046 182.789 3.2090 0.3164215      4.535079 
1 1 1 3   2  12 o 103.565 1.7807 2560.18   87.916  2643.56   125.132 2478.90   123.547 105.231 2.4937 101.899 2.5426 3.332497       3.561373 
1 1 1 3   2  13 o 252.533 2.8636 15271.76  344.831 15314.09  488.170 15229.61  487.160 252.882 4.0483 252.183 4.0511 0.6992188      5.727139 
1 1 1 3   2  14 o 214.536 5.1075 11073.36  522.507 0.0000    0.0000  11073.36  522.507 ?       ?      214.536 5.1075 ?              ?        
1 1 1 3   2  15 o 97.932  2.1025 2230.25   91.700  2119.57   110.103 2480.85   165.675 94.148  2.4525 101.716 3.4158 -7.568283      4.205009 
1 1 1 3   2  16 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 3   2  17 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 3   2  18 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 3   2  19 o 54.406  2.5458 713.263   66.045  713.263   66.045  0.0000    0.0000  54.406  2.5458 ?       ?      ?              ?        
1 1 1 3   2  20 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 3   2  21 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 3   2  22 o 54.852  1.7644 744.646   46.075  689.151   64.256  803.378   66.104  52.699  2.5570 57.006  2.4318 -4.306873      3.528731 
1 1 1 3   2  23 o 10.808  5.0851 -24.9416  67.320  0.0000    0.0000  -24.9416  67.320  ?       ?      10.808  5.0851 ?              ?        
1 1 1 3   2  24 o 9.1891  2.7638 8.5579    22.537  -15.8671  31.046  35.770    32.769  7.3947  3.4709 10.983  4.3020 -3.588775      5.527650 
1 1 1 3   3  0  o 341.476 3.6327 27821.10  591.464 28267.23  843.350 27389.26  829.729 344.169 5.1387 338.782 5.1361 5.386871       7.265393 
1 1 1 3   3  1  o 331.304 3.5384 26198.66  559.003 26234.23  791.247 26163.22  789.853 331.529 5.0051 331.080 5.0030 0.4488220      7.076773 
1 1 1 3   3  2  o 348.690 4.5537 29204.87  715.426 29507.95  880.621 28616.52  1226.96 351.508 5.2538 345.871 7.4394 5.636780       9.107496 
1 1 1 3   3  3  o 252.995 3.4889 15476.08  399.009 15895.84  495.058 14697.86  674.071 258.035 4.0234 247.956 5.7010 10.07919       6.977769 
1 1 1 3   3  4  o 100.759 1.6367 2421.52   78.633  2378.40   110.490 2465.78   111.931 99.850  2.3206 101.668 2.3088 -1.817871      3.273465 
1 1 1 3   3  5  o 105.210 2.3710 2640.44   118.950 0.0000    0.0000  2640.44   118.950 ?       ?      105.210 2.3710 ?              ?        
1 1 1 3   3  6  o 299.617 3.2475 21433.46  463.977 21552.22  657.695 21315.81  654.641 300.444 4.5907 298.791 4.5947 1.652802       6.495040 
1 1 1 3   3  7  o 307.724 3.3237 22605.71  487.700 22442.37  687.102 22771.55  692.353 306.604 4.6996 308.844 4.7012 -2.240326      6.647356 
1 1 1 3   3  8  o 198.498 2.3687 9400.09   224.209 9418.24   317.208 9381.96   316.951 198.689 3.3480 198.306 3.3518 0.3832855      4.737470 
1 1 1 3   3  9  o 384.210 5.7336 35331.95  1050.31 34741.25  1471.37 35945.68  1499.78 380.938 8.1000 387.482 8.1170 -6.543701      11.46714 
1 1 1 3   3  10 o 251.024 2.8296 15043.42  338.708 15005.68  478.178 15081.43  479.838 250.708 3.9998 251.340 4.0036 -0.6317444     5.659279 
1 1 1 3   3  11 o 101.887 1.7540 2476.88   85.207  2423.72   119.927 2531.07   121.084 100.782 2.4955 102.991 2.4655 -2.208885      3.508000 
1 1 1 3   3  12 o 67.120  1.7392 1075.46   55.662  1092.62   79.015  1058.57   78.423  67.652  2.4493 66.589  2.4698 1.063194       3.478374 
1 1 1 3   3  13 o 59.000  1.8136 831.266   51.015  854.642   72.680  808.565   71.624  59.818  2.5480 58.182  2.5816 1.636234       3.627287 
1 1 1 3   3  14 o 55.332  3.5941 733.341   94.831  0.0000    0.0000  733.341   94.831  ?       ?      55.332  3.5941 ?              ?        
1 1 1 3   3  15 o 63.665  2.1918 1024.18   60.220  1112.07   73.150  839.368   106.077 68.208  2.2490 59.123  3.7626 9.085495       4.383512 
1 1 1 3   3  16 o 160.214 2.1140 6158.90   161.503 6134.78   227.724 6183.32   229.082 159.900 2.9866 160.529 2.9927 -0.6292725     4.227979 
1 1 1 3   3  17 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 3   3  18 o 43.340  1.9030 451.887   39.253  490.240   56.135  415.190   54.910  45.151  2.6072 41.529  2.7728 3.622711       3.806070 
1 1 1 3   3  19 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 3   3  20 o 48.587  1.8176 571.928   42.101  559.159   58.750  585.408   60.364  48.031  2.5651 49.142  2.5759 -1.111053      3.635254 
1 1 1 3   3  21 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 3   3  22 o 32.601  2.0902 266.802   32.421  243.845   44.588  292.557   47.227  31.087  3.0079 34.115  2.9031 -3.028152      4.180366 
1 1 1 3   3  23 o 18.631  3.4443 124.791   37.406  162.922   44.372  31.138    69.539  24.302  3.8290 12.960  5.7264 11.34176       6.888642 
1 1 1 3   3  24 o 35.001  2.1482 339.328   35.852  338.538   50.526  340.129   50.882  34.973  3.0297 35.029  3.0462 -0.5551529E-01 4.296342 
1 1 1 3   4  0  o 485.441 5.0108 56253.63  1159.31 58299.23  1671.48 54357.40  1609.30 493.934 7.0966 476.947 7.0760 16.98749       10.02154 
1 1 1 3   4  1  o 331.354 3.5407 26198.48  559.282 26937.55  802.318 25499.88  780.040 335.897 5.0091 326.811 5.0054 9.086029       7.081317 
1 1 1 3   4  2  o 170.432 3.0053 6919.27   243.960 6510.34   336.624 7371.66   354.059 165.138 4.2748 175.725 4.2253 -10.58730      6.010607 
1 1 1 3   4  3  o 151.070 2.7918 5448.72   201.105 5370.65   282.825 5528.57   286.012 149.975 3.9547 152.165 3.9417 -2.189682      5.583662 
1 1 1 3   4  4  o 148.204 1.9533 5240.35   138.036 5184.76   194.119 5297.20   196.325 147.409 2.7616 148.999 2.7632 -1.589844      3.906628 
1 1 1 3   4  5  o 209.232 2.4451 10446.00  243.935 10316.15  342.706 10579.35  347.292 207.914 3.4567 210.549 3.4591 -2.635483      4.890153 
1 1 1 3   4  6  o 269.135 2.9720 17281.56  381.329 17756.77  545.930 16828.82  532.870 272.747 4.1975 265.524 4.2086 7.223145       5.944035 
1 1 1 3   4  7  o 255.209 2.8494 15542.22  346.753 15391.55  487.892 15696.01  492.913 253.959 4.0288 256.459 4.0306 -2.499329      5.698880 
1 1 1 3   4  8  o 244.293 2.7589 14239.85  321.374 14094.37  452.089 14388.47  456.933 243.031 3.9010 245.554 3.9023 -2.522430      5.517814 
1 1 1 3   4  9  o 215.511 3.5692 11071.74  366.427 11754.05  530.588 10449.61  506.652 221.849 5.0155 209.173 5.0795 12.67657       7.138438 
1 1 1 3   4  10 f 218.185 2.5495 11359.04  265.201 11641.01  378.934 11088.34  371.286 220.839 3.5984 215.532 3.6126 5.306915       5.098910 
1 1 1 3   4  11 o 163.817 2.1278 6406.73   166.214 6463.61   235.534 6350.32   234.593 164.542 3.0019 163.092 3.0165 1.449402       4.255636 
1 1 1 3   4  12 o 110.956 1.8073 2939.61   95.625  2943.22   135.286 2936.00   135.181 111.024 2.5554 110.888 2.5565 0.1363449      3.614660 
1 1 1 3   4  13 o 67.911  1.7539 1101.35   56.787  1132.37   80.802  1071.07   79.826  68.857  2.4609 66.965  2.4999 1.891716       3.507900 
1 1 1 3   4  14 o 57.258  3.5258 785.308   96.267  0.0000    0.0000  785.308   96.267  ?       ?      57.258  3.5258 ?              ?        
1 1 1 3   4  15 o 146.908 2.4663 5123.84   161.912 5024.14   196.296 5336.07   286.384 144.854 2.8418 148.962 4.0317 -4.108734      4.932628 
1 1 1 3   4  16 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 3   4  17 o 71.907  1.7047 1239.35   58.417  1180.94   81.645  1300.63   83.621  70.167  2.4401 73.648  2.3811 -3.480652      3.409351 
1 1 1 3   4  18 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 3   4  19 o 87.932  2.4689 1863.21   103.523 1863.21   103.523 0.0000    0.0000  87.932  2.4689 ?       ?      ?              ?        
1 1 1 3   4  20 o 54.503  1.7771 719.029   46.142  676.349   64.059  765.052   66.520  52.814  2.5436 56.193  2.4825 -3.378902      3.554270 
1 1 1 3   4  21 o 54.075  2.5440 715.872   65.598  715.872   65.598  0.0000    0.0000  54.075  2.5440 ?       ?      ?              ?        
1 1 1 3   4  22 o 13.906  3.1425 52.862    24.085  64.636    32.811  39.106    35.465  15.271  4.3150 12.542  4.5698 2.729773       6.285083 
1 1 1 3   4  23 o 40.413  2.2595 432.105   42.820  444.077   67.031  423.851   55.657  40.513  3.4697 40.314  2.8953 0.1994934      4.519038 
1 1 1 3   5  0  o 122.618 2.5070 3586.10   146.583 3586.10   146.583 0.0000    0.0000  122.618 2.5070 ?       ?      ?              ?        
1 1 1 3   5  1  o 253.949 2.8332 15391.91  343.078 15545.69  487.522 15241.04  482.883 255.205 4.0061 252.692 4.0075 2.513138       5.666456 
1 1 1 3   5  2  o 45.843  2.0086 501.939   43.783  454.635   61.516  550.503   62.329  43.651  2.9554 48.036  2.7211 -4.385059      4.017294 
1 1 1 3   5  3  o 212.958 3.5024 10838.72  355.646 10715.80  500.200 10964.39  505.764 211.737 4.9541 214.179 4.9521 -2.442093      7.004755 
1 1 1 3   5  4  o 262.200 2.9065 16415.54  363.385 16261.35  511.084 16573.19  516.771 260.955 4.1072 263.445 4.1136 -2.489594      5.813005 
1 1 1 3   5  5  o 138.211 1.8873 4554.29   124.348 4419.32   173.656 4696.33   178.139 136.110 2.6756 140.311 2.6625 -4.201248      3.774580 
1 1 1 3   5  6  o 176.422 2.1812 7424.59   183.488 7537.10   260.673 7314.09   258.326 177.747 3.0755 175.097 3.0939 2.650055       4.362436 
1 1 1 3   5  7  o 356.687 3.7807 30380.79  643.032 30657.10  913.437 30109.32  905.387 358.295 5.3463 355.079 5.3472 3.215576       7.561478 
1 1 1 3   5  8  o 250.381 3.4473 14996.28  388.621 14879.78  669.685 15055.44  477.187 249.590 5.6268 251.173 3.9841 -1.582794      6.894510 
1 1 1 3   5  9  o 186.117 3.2287 8247.27   286.059 8933.88   416.467 7633.99   393.599 193.432 4.5151 178.801 4.6164 14.63112       6.457352 
1 1 1 3   5  10 o 147.848 2.0109 5210.73   141.696 5447.77   203.777 4988.83   197.163 151.100 2.8282 144.595 2.8595 6.505829       4.021869 
1 1 1 3   5  11 o 248.487 2.8160 14755.81  333.617 15083.58  476.172 14439.80  467.558 251.198 3.9753 245.776 3.9895 5.421356       5.631917 
1 1 1 3   5  12 o 120.501 2.6194 3467.68   150.510 3467.68   150.510 0.0000    0.0000  120.501 2.6194 ?       ?      ?              ?        
1 1 1 3   5  13 o 78.486  1.7297 1471.06   64.728  1505.60   92.145  1437.41   90.945  79.396  2.4339 77.576  2.4585 1.820114       3.459460 
1 1 1 3   5  14 o 102.805 2.1575 2466.14   100.575 2335.93   122.878 2730.41   175.059 98.848  2.6069 106.763 3.4386 -7.914810      4.315092 
1 1 1 3   5  15 o 107.969 3.6289 2799.87   186.835 0.0000    0.0000  2799.87   186.835 ?       ?      107.969 3.6289 ?              ?        
1 1 1 3   5  16 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 3   5  17 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 3   5  18 o 74.876  1.7121 1346.99   61.122  1377.94   87.039  1316.87   85.852  75.727  2.4104 74.025  2.4322 1.702133       3.424220 
1 1 1 3   5  19 o 84.966  3.8541 1768.31   156.152 0.0000    0.0000  1768.31   156.152 ?       ?      84.966  3.8541 ?              ?        
1 1 1 3   5  20 o 41.619  1.9532 422.093   38.722  431.422   53.931  412.167   55.629  42.118  2.6853 41.120  2.8371 0.9975586      3.906400 
1 1 1 3   5  21 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 3   5  22 o 30.232  2.1431 231.508   30.845  219.116   42.191  245.734   45.208  29.377  3.0118 31.087  3.0497 -1.709259      4.286219 
1 1 1 3   5  23 o 48.163  2.7311 601.931   62.723  0.0000    0.0000  601.931   62.723  ?       ?      48.163  2.7311 ?              ?        
1 1 1 3   6  0  o 184.429 3.1654 8116.30   278.380 8116.30   278.380 0.0000    0.0000  184.429 3.1654 ?       ?      ?              ?        
1 1 1 3   6  1  f 252.633 2.8224 15238.59  340.011 15298.30  481.921 15179.41  479.782 253.126 3.9926 252.141 3.9904 0.9852448      5.644861 
1 1 1 3   6  2  o 109.633 3.3765 2869.04   176.517 0.0000    0.0000  2869.04   176.517 ?       ?      109.633 3.3765 ?              ?        
1 1 1 3   6  3  o 259.582 4.0843 16107.78  505.402 15644.48  704.508 16599.02  725.446 255.738 5.7771 263.425 5.7752 -7.686630      8.168683 
1 1 1 3   6  4  f 181.162 2.2116 7830.77   191.050 7899.83   270.643 7762.17   269.731 181.958 3.1192 180.365 3.1361 1.593140       4.423214 
1 1 1 3   6  5  o 267.689 2.9567 17102.73  377.404 16941.84  530.760 17267.27  536.751 266.416 4.1779 268.962 4.1851 -2.546021      5.913494 
1 1 1 3   6  6  o 176.440 2.1827 7426.51   183.637 7458.34   259.735 7394.70   259.670 176.818 3.0805 176.061 3.0930 0.7563934      4.365317 
1 1 1 3   6  7  o 280.394 3.0771 18764.82  411.424 18798.35  581.878 18731.30  581.805 280.644 4.3480 280.143 4.3553 0.5014648      6.154183 
1 1 1 3   6  8  o 201.385 2.3965 9675.78   230.134 9606.15   324.048 9746.64   326.888 200.654 3.3867 202.116 3.3917 -1.461716      4.793077 
1 1 1 3   6  9  o 294.496 4.5556 20718.12  639.321 21674.64  922.846 19835.42  886.520 301.025 6.4290 287.966 6.4560 13.05884       9.111119 
1 1 1 3   6  10 o 208.171 2.4670 10344.60  244.863 10546.09  348.616 10148.40  344.008 210.172 3.4785 206.169 3.4992 4.002579       4.933964 
1 1 1 3   6  11 o 230.305 2.6600 12676.07  292.081 12950.63  416.550 12410.52  409.665 232.759 3.7530 227.851 3.7705 4.908173       5.319917 
1 1 1 3   6  12 f 215.353 2.5407 11090.36  260.871 11350.03  372.220 10839.68  365.721 217.831 3.5834 212.874 3.6028 4.957428       5.081476 
1 1 1 3   6  13 o 73.599  1.7345 1293.01   60.852  1337.83   87.380  1250.80   84.794  74.836  2.4486 72.361  2.4574 2.475426       3.469078 
1 1 1 3   6  14 o 47.483  2.3173 543.761   50.429  553.963   63.460  526.277   83.074  48.123  2.7654 46.844  3.7190 1.279697       4.634520 
1 1 1 3   6  15 o 81.090  2.1601 1625.70   76.981  1713.40   93.829  1445.11   134.645 84.635  2.3249 77.545  3.6413 7.090172       4.320208 
1 1 1 3   6  16 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 3   6  17 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 3   6  18 o 20.236  2.8582 106.115   26.960  59.243    38.560  150.940   37.709  15.486  4.7603 24.985  3.1651 -9.498938      5.716456 
1 1 1 3   6  19 f 75.380  2.2722 1398.45   74.155  1422.53   88.545  1341.90   135.700 76.804  2.4177 73.956  3.8479 2.848068       4.544438 
1 1 1 3   6  20 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 3   6  21 o 61.883  3.3930 962.630   100.126 0.0000    0.0000  962.630   100.126 ?       ?      61.883  3.3930 ?              ?        
1 1 1 3   6  22 o 14.826  4.4926 62.222    34.508  62.222    34.508  0.0000    0.0000  14.826  4.4926 ?       ?      ?              ?        
1 1 1 3   6  23 o 23.641  2.7651 160.712   30.204  173.980   41.819  146.243   43.671  25.143  3.4880 22.139  4.2916 3.003696       5.530260 
1 1 1 3   7  0  o 229.483 3.7106 12573.12  406.042 12573.12  406.042 0.0000    0.0000  229.483 3.7106 ?       ?      ?              ?        
1 1 1 3   7  1  o 184.232 2.2363 8099.78   196.446 8214.98   279.508 7987.33   276.155 185.527 3.1594 182.938 3.1657 2.589066       4.472517 
1 1 1 3   7  2  o 147.326 2.7521 5181.13   193.312 5067.46   270.811 5299.23   276.034 145.679 3.8984 148.974 3.8857 -3.294952      5.504220 
1 1 1 3   7  3  o 245.564 3.9051 14412.32  457.267 14304.66  643.660 14522.02  649.729 244.639 5.5176 246.489 5.5278 -1.850555      7.810283 
1 1 1 3   7  4  o 198.905 2.3609 9437.73   223.895 9656.26   319.259 9226.24   314.077 201.170 3.3281 196.639 3.3495 4.531357       4.721830 
1 1 1 3   7  5  f 542.504 6.8400 70718.34  1670.10 70106.24  2878.14 71029.06  2050.65 540.222 11.173 544.787 7.8938 -4.565369      13.67994 
1 1 1 3   7  6  o 121.104 2.1951 3521.02   119.689 3430.42   205.311 3567.66   147.310 119.906 3.5908 122.303 2.5259 -2.397499      4.390206 
1 1 1 3   7  7  o 561.471 7.0577 75405.54  1778.73 76122.60  3095.90 75052.20  2173.22 562.933 11.533 560.010 8.1382 2.923340       14.11538 
1 1 1 3   7  8  o 310.260 4.1283 23216.63  578.459 23688.85  715.665 22326.74  982.443 314.970 4.7650 305.551 6.7428 9.419647       8.256548 
1 1 1 3   7  9  o 239.361 3.8568 13689.29  440.117 14089.15  628.788 13305.22  616.240 242.789 5.4312 235.932 5.4775 6.856094       7.713662 
1 1 1 3   7  10 o 145.421 1.9910 5046.22   138.033 5204.04   196.731 4893.19   193.722 147.661 2.7940 143.180 2.8373 4.480347       3.982080 
1 1 1 3   7  11 o 179.809 2.2474 7724.75   192.689 7793.85   272.998 7656.15   272.013 180.612 3.1698 179.007 3.1867 1.604599       4.494720 
1 1 1 3   7  12 o 157.461 2.0931 5919.72   157.062 6221.25   225.701 5636.60   218.703 161.348 2.9335 153.573 2.9865 7.774887       4.186222 
1 1 1 3   7  13 o 112.741 2.2644 3104.22   115.270 3252.75   143.712 2836.30   193.014 116.669 2.5832 108.812 3.7199 7.856773       4.528842 
1 1 1 3   7  14 o 94.222  2.1877 2168.56   92.891  2265.28   115.471 1991.17   156.375 97.333  2.4879 91.111  3.5993 6.221924       4.375437 
1 1 1 3   7  15 o 115.359 3.7074 3201.24   203.941 0.0000    0.0000  3201.24   203.941 ?       ?      115.359 3.7074 ?              ?        
1 1 1 3   7  16 o 40.002  2.5232 383.692   48.130  383.692   48.130  0.0000    0.0000  40.002  2.5232 ?       ?      ?              ?        
1 1 1 3   7  17 o 97.447  2.1687 2345.47   95.050  2476.29   118.377 2108.05   159.465 101.559 2.4444 93.335  3.5830 8.224594       4.337331 
1 1 1 3   7  18 o 46.061  2.6233 539.665   49.571  565.533   57.896  468.615   95.950  48.476  2.5046 43.646  4.6102 4.830158       5.246630 
1 1 1 3   7  19 o 60.285  3.8594 893.821   110.945 0.0000    0.0000  893.821   110.945 ?       ?      60.285  3.8594 ?              ?        
1 1 1 3   7  20 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 3   7  21 f 20.374  2.8033 108.077   26.613  86.902    36.436  132.291   38.963  17.931  4.3138 22.816  3.5812 -4.884920      5.606575 
1 1 1 3   7  22 o 9.9314  2.8993 8.1612    23.049  -10.9620  30.449  33.822    35.272  8.0237  3.6465 11.839  4.5086 -3.815460      5.798661 
1 1 1 3   7  23 o 38.760  2.0330 399.255   37.503  423.319   52.898  374.935   53.179  40.081  2.7677 37.439  2.9787 2.641056       4.066087 
1 1 1 3   8  0  o 210.415 2.4607 10540.91  246.549 9852.71   339.382 11309.99  358.771 203.160 3.5032 217.670 3.4565 -14.51004      4.921383 
1 1 1 3   8  1  o 225.841 2.5917 12154.04  278.850 11535.43  385.472 12833.15  403.880 219.823 3.6774 231.860 3.6530 -12.03732      5.183365 
1 1 1 3   8  2  o 141.806 2.6945 4799.87   182.201 4800.07   257.119 4799.68   258.225 141.809 3.8023 141.803 3.8188 0.6408691E-02  5.388978 
1 1 1 3   8  3  o 115.285 2.4478 3171.62   134.557 3190.88   189.661 3152.10   190.929 115.638 3.4395 114.933 3.4838 0.7059784      4.895572 
1 1 1 3   8  4  o 92.412  2.2729 2036.78   100.157 0.0000    0.0000  2036.78   100.157 ?       ?      92.412  2.2729 ?              ?        
1 1 1 3   8  5  o 277.675 3.0471 18402.82  403.468 18370.61  569.413 18435.29  571.775 277.431 4.3042 277.919 4.3145 -0.4872131     6.094298 
1 1 1 3   8  6  o 202.803 2.3970 9811.57   231.797 9725.38   325.841 9899.88   329.815 201.902 3.3844 203.704 3.3954 -1.802811      4.794053 
1 1 1 3   8  7  o 205.860 2.4314 10111.09  238.671 10215.37  338.277 10007.73  336.791 206.917 3.4284 204.803 3.4486 2.114609       4.862805 
1 1 1 3   8  8  o 237.757 3.8352 13473.41  434.249 14359.87  632.250 12681.80  597.466 245.143 5.4086 230.372 5.4388 14.77112       7.670324 
1 1 1 3   8  9  o 89.492  1.9918 1842.53   81.113  2136.83   141.289 1697.85   99.064  94.622  3.1314 84.361  2.4626 10.26168       3.983689 
1 1 1 3   8  10 f 195.803 2.3686 9153.97   221.107 8944.07   309.103 9373.91   316.410 193.505 3.3499 198.101 3.3495 -4.595322      4.737195 
1 1 1 3   8  11 o 105.051 2.4903 2635.03   124.749 2635.03   124.749 0.0000    0.0000  105.051 2.4903 ?       ?      ?              ?        
1 1 1 3   8  12 f 123.396 2.3296 3669.55   128.768 3724.64   157.786 3559.71   222.811 124.861 2.6501 121.931 3.8321 2.929924       4.659203 
1 1 1 3   8  13 o 75.510  1.9314 1361.34   69.545  1361.34   69.545  0.0000    0.0000  75.510  1.9314 ?       ?      ?              ?        
1 1 1 3   8  14 o 92.164  2.1587 2078.32   88.828  2166.47   109.356 1907.36   152.298 95.181  2.4094 89.147  3.5826 6.034042       4.317470 
1 1 1 3   8  15 o 82.000  3.2940 1615.56   128.799 1615.56   128.799 0.0000    0.0000  82.000  3.2940 ?       ?      ?              ?        
1 1 1 3   8  16 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 3   8  17 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 3   8  18 o 76.900  2.2852 1473.60   76.263  1333.00   136.799 1536.99   91.862  73.882  3.8829 79.918  2.4105 -6.035202      4.570329 
1 1 1 3   8  19 o 57.994  2.2173 767.080   56.998  967.288   106.163 685.996   67.561  62.785  3.5460 53.203  2.6630 9.581448       4.434604 
1 1 1 3   8  20 o 29.253  3.2343 211.631   45.116  0.0000    0.0000  211.631   45.116  ?       ?      29.253  3.2343 ?              ?        
1 1 1 3   8  21 o 13.989  3.2072 52.240    24.630  44.651    36.314  58.706    33.518  13.261  4.6479 14.716  4.4206 -1.455915      6.414374 
1 1 1 3   8  22 o 22.505  2.6672 137.852   28.016  141.935   39.436  133.691   39.808  23.067  3.5852 21.943  3.9498 1.124088       5.334300 
1 1 1 3   8  23 o 48.950  1.8850 631.732   43.873  694.166   62.991  572.907   61.143  51.470  2.5665 46.430  2.7616 5.040020       3.770074 
1 1 1 3   9  0  o 278.189 3.0522 18477.60  404.884 18530.54  573.852 18425.13  571.342 278.586 4.3198 277.793 4.3131 0.7928467      6.104379 
1 1 1 3   9  1  o 300.908 4.6134 21622.13  661.965 21622.13  661.965 0.0000    0.0000  300.908 4.6134 ?       ?      ?              ?        
1 1 1 3   9  2  o 185.872 3.1821 8246.17   282.005 8097.70   395.238 8400.14   402.493 184.168 4.5005 187.576 4.4999 -3.407791      6.364239 
1 1 1 3   9  3  o 291.215 4.4884 20269.58  623.277 20210.08  879.042 20329.73  883.872 290.786 6.3395 291.643 6.3556 -0.8577576     8.976787 
1 1 1 3   9  4  o 211.839 2.4670 10700.51  249.131 10404.40  347.446 11013.85  357.415 208.824 3.4892 214.854 3.4886 -6.029099      4.934025 
1 1 1 3   9  5  o 250.541 2.8045 14979.22  335.048 15033.64  473.847 14924.82  473.813 250.996 3.9590 250.085 3.9732 0.9108582      5.608923 
1 1 1 3   9  6  o 222.602 2.5683 11823.08  272.614 11943.54  386.471 11703.78  384.605 223.731 3.6225 221.473 3.6418 2.257950       5.136633 
1 1 1 3   9  7  o 99.049  2.1000 2372.27   92.646  2432.45   113.224 2250.33   161.163 100.987 2.3512 97.111  3.4803 3.875839       4.200067 
1 1 1 3   9  8  o 251.036 5.6515 15065.57  676.517 15065.57  676.517 0.0000    0.0000  251.036 5.6515 ?       ?      ?              ?        
1 1 1 3   9  9  o 128.953 1.8824 3967.31   115.719 4102.86   164.992 3836.08   162.343 131.121 2.6388 126.785 2.6853 4.336540       3.764818 
1 1 1 3   9  10 o 152.641 2.0386 5561.66   148.347 5433.57   207.236 5696.27   212.449 150.839 2.8812 154.442 2.8847 -3.602905      4.077116 
1 1 1 3   9  11 o 117.329 2.5701 3287.70   143.793 3287.70   143.793 0.0000    0.0000  117.329 2.5701 ?       ?      ?              ?        
1 1 1 3   9  12 o 149.454 2.4807 5330.67   166.704 5299.67   203.944 5393.10   289.382 148.896 2.8724 150.012 4.0454 -1.115433      4.961460 
1 1 1 3   9  13 o 84.899  1.9753 1739.75   68.969  1755.34   79.675  1693.14   137.748 85.736  1.9488 84.063  3.4364 1.672897       3.950519 
1 1 1 3   9  14 o 170.817 2.7039 7022.59   207.751 7037.46   254.821 6993.11   358.771 171.325 3.1191 170.309 4.4177 1.016312       5.407875 
1 1 1 3   9  15 o 233.132 3.8268 13107.77  425.423 13107.77  425.423 0.0000    0.0000  233.132 3.8268 ?       ?      ?              ?        
1 1 1 3   9  16 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 3   9  17 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 3   9  18 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 3   9  19 f 35.232  2.0426 303.174   34.128  340.470   48.419  266.349   48.112  37.435  2.7124 33.028  3.0548 4.407082       4.085208 
1 1 1 3   9  20 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 3   9  21 o 30.081  2.7934 226.412   40.069  226.412   40.069  0.0000    0.0000  30.081  2.7934 ?       ?      ?              ?        
1 1 1 3   9  22 o 16.832  3.1939 84.425    26.186  91.943    37.986  77.617    36.148  17.562  4.5119 16.102  4.5218 1.459856       6.387765 
1 1 1 3   9  23 o 25.616  2.4965 187.583   30.182  223.149   44.252  156.648   41.271  28.156  3.2959 23.076  3.7506 5.080357       4.993000 
1 1 1 3   10 0  o 207.173 3.7439 10242.64  369.858 10242.64  369.858 0.0000    0.0000  207.173 3.7439 ?       ?      ?              ?        
1 1 1 3   10 1  f 227.958 3.6909 12400.32  401.206 12400.32  401.206 0.0000    0.0000  227.958 3.6909 ?       ?      ?              ?        
1 1 1 3   10 2  o 75.702  3.0055 1367.11   108.494 1367.11   108.494 0.0000    0.0000  75.702  3.0055 ?       ?      ?              ?        
1 1 1 3   10 3  o 192.197 3.2619 8817.98   298.940 8929.12   423.653 8707.77   421.882 193.404 4.5937 190.990 4.6323 2.414185       6.523830 
1 1 1 3   10 4  o 82.739  1.5665 1633.14   61.781  1684.94   87.299  1581.17   87.445  84.054  2.1781 81.424  2.2522 2.630020       3.133071 
1 1 1 3   10 5  o 225.612 2.5894 12143.92  278.560 12020.11  391.375 12271.04  396.562 224.447 3.6568 226.777 3.6672 -2.330185      5.178813 
1 1 1 3   10 6  o 170.345 2.1407 6922.76   173.882 6985.00   245.765 6860.38   246.047 171.112 3.0120 169.578 3.0428 1.534241       4.281433 
1 1 1 3   10 7  o 255.660 2.8663 15599.42  349.371 15990.32  498.748 15222.80  489.552 258.805 4.0413 252.516 4.0656 6.289536       5.732529 
1 1 1 3   10 8  o 86.887  2.3632 1790.30   97.323  2092.00   143.570 1533.80   132.381 93.619  3.2160 80.155  3.4635 13.46421       4.726346 
1 1 1 3   10 9  o 128.076 1.8736 3915.59   114.424 3935.62   161.615 3895.47   162.024 128.405 2.6395 127.747 2.6598 0.6578217      3.747173 
1 1 1 3   10 10 o 109.437 1.7760 2859.50   92.665  2854.25   129.891 2864.95   132.236 109.335 2.4914 109.538 2.5317 -0.2022629     3.551925 
1 1 1 3   10 11 f 139.678 1.9606 4660.75   130.577 4584.82   183.238 4739.10   186.124 138.522 2.7740 140.834 2.7715 -2.311615      3.921290 
1 1 1 3   10 12 o 115.139 2.2125 3141.93   114.841 3082.16   140.426 3262.62   199.554 113.563 2.5931 116.715 3.5855 -3.151512      4.424977 
1 1 1 3   10 13 o 11.635  3.1173 24.679    23.431  38.375    25.820  -39.2202  55.770  12.652  3.8963 10.618  4.8672 2.034117       6.234612 
1 1 1 3   10 14 o 141.490 2.3043 4786.99   134.132 4768.55   154.512 4843.41   270.220 141.182 2.2951 141.797 3.9964 -0.6155701     4.608533 
1 1 1 3   10 15 o 100.368 2.1256 2442.15   96.057  2487.70   118.449 2354.67   164.171 101.882 2.4381 98.855  3.4827 3.026917       4.251297 
1 1 1 3   10 16 f 34.003  1.9712 279.357   31.786  293.781   43.485  262.807   46.578  34.968  2.6079 33.037  2.9566 1.930672       3.942408 
1 1 1 3   10 17 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 3   10 18 o 52.071  2.5379 654.577   63.017  0.0000    0.0000  654.577   63.017  ?       ?      52.071  2.5379 ?              ?        
1 1 1 3   10 19 o 50.340  1.7946 613.983   42.960  681.146   62.298  553.090   59.319  52.984  2.4658 47.695  2.6082 5.288742       3.589228 
1 1 1 3   10 20 o 30.058  2.1881 225.951   31.113  254.656   43.691  196.417   44.317  32.099  2.8544 28.018  3.3171 4.081345       4.376159 
1 1 1 3   10 21 o 26.140  2.2984 175.627   28.566  182.883   39.568  167.728   41.283  26.790  3.0974 25.490  3.3964 1.299431       4.596722 
1 1 1 3   10 22 o 20.187  3.9108 117.666   34.248  186.751   71.084  96.783    39.082  22.602  6.3388 17.772  4.5823 4.830307       7.821640 
1 1 1 3   11 0  o 265.199 4.1582 16785.63  525.850 16785.63  525.850 0.0000    0.0000  265.199 4.1582 ?       ?      ?              ?        
1 1 1 3   11 1  o 84.421  2.1854 1699.70   87.976  1699.70   87.976  0.0000    0.0000  84.421  2.1854 ?       ?      ?              ?        
1 1 1 3   11 2  o 130.450 2.5847 4058.37   160.734 3932.27   224.673 4190.57   230.048 128.375 3.6702 132.525 3.6403 -4.149994      5.169351 
1 1 1 3   11 3  o 212.842 3.5046 10812.57  355.638 10622.90  497.748 11010.37  508.315 210.936 4.9485 214.747 4.9639 -3.811615      7.009165 
1 1 1 3   11 4  f 205.231 2.4222 10031.88  236.805 10664.64  342.428 9451.89   327.835 211.424 3.3965 199.038 3.4541 12.38620       4.844311 
1 1 1 3   11 5  o 202.353 2.3965 9769.22   231.228 9927.92   328.348 9613.08   325.680 203.984 3.3756 200.722 3.4026 3.261658       4.792993 
1 1 1 3   11 6  o 220.647 2.5543 11613.83  268.673 11994.33  384.367 11250.30  375.704 224.180 3.5956 217.113 3.6289 7.066467       5.108541 
1 1 1 3   11 7  o 343.683 4.5245 28572.51  702.510 29246.74  870.312 27311.73  1190.12 349.786 5.2178 337.579 7.3932 12.20703       9.049049 
1 1 1 3   11 8  o 179.574 3.1541 7705.64   270.006 7956.33   386.944 7467.74   376.943 182.420 4.4483 176.727 4.4729 5.692566       6.308273 
1 1 1 3   11 9  o 136.642 2.3056 4275.20   140.445 3969.47   168.095 4982.09   255.599 128.932 2.7341 144.352 3.7133 -15.41972      4.611248 
1 1 1 3   11 10 f 118.095 2.1776 3238.43   115.513 3065.23   139.704 3612.74   205.378 113.288 2.5861 122.902 3.5044 -9.614204      4.355301 
1 1 1 3   11 11 o 79.898  2.0122 1494.38   72.970  1427.86   89.390  1627.24   126.332 77.316  2.4246 82.481  3.2120 -5.164780      4.024387 
1 1 1 3   11 12 o 98.975  2.1394 2343.61   95.438  2342.37   117.195 2346.06   164.445 98.995  2.4826 98.954  3.4850 0.4087830E-01  4.278874 
1 1 1 3   11 13 o 87.186  2.5097 1828.21   104.087 1764.32   150.896 1886.19   143.765 85.706  3.6922 88.666  3.4003 -2.960152      5.019403 
1 1 1 3   11 14 o 26.551  3.0772 161.609   33.336  149.935   38.285  198.210   67.791  24.983  3.2138 28.120  5.2486 -3.137751      6.154362 
1 1 1 3   11 15 o 125.319 2.2960 3783.69   129.194 3785.60   158.145 3779.86   224.012 125.581 2.6409 125.056 3.7565 0.5251617      4.591911 
1 1 1 3   11 16 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 3   11 17 o 82.350  1.7118 1632.39   67.195  1671.17   94.563  1592.84   95.502  83.351  2.3792 81.349  2.4619 2.002197       3.423677 
1 1 1 3   11 18 o 30.161  2.9873 221.168   42.964  0.0000    0.0000  221.168   42.964  ?       ?      30.161  2.9873 ?              ?        
1 1 1 3   11 19 o 40.803  1.9118 407.066   36.770  489.101   53.081  331.382   50.984  44.836  2.4827 36.769  2.9079 8.067142       3.823538 
1 1 1 3   11 20 o 54.421  1.7609 728.924   45.667  735.410   63.621  722.031   65.591  54.705  2.4389 54.137  2.5408 0.5685883      3.521878 
1 1 1 3   11 21 o 42.144  1.9191 451.501   38.324  488.852   53.064  410.779   55.407  44.141  2.5210 40.147  2.8943 3.994122       3.838276 
1 1 1 3   11 22 o 15.622  4.6910 78.431    37.748  0.0000    0.0000  78.431    37.748  ?       ?      15.622  4.6910 ?              ?        
1 1 1 3   12 0  o 294.145 4.5264 20652.36  634.892 20652.36  634.892 0.0000    0.0000  294.145 4.5264 ?       ?      ?              ?        
1 1 1 3   12 1  o 232.290 2.6456 12872.74  293.019 13095.11  417.575 12657.03  411.279 234.266 3.7380 230.314 3.7448 3.952179       5.291196 
1 1 1 3   12 2  o 128.881 2.5755 3963.24   158.261 4049.68   224.462 3877.79   223.174 130.279 3.6132 127.483 3.6712 2.796310       5.150989 
1 1 1 3   12 3  o 100.162 2.3652 2389.14   112.136 2807.78   162.932 2012.38   154.567 108.487 3.1495 91.837  3.5295 16.64988       4.730439 
1 1 1 3   12 4  o 89.296  1.6207 1899.95   68.695  2158.51   99.159  1661.33   95.258  95.134  2.1858 83.459  2.3936 11.67483       3.241457 
1 1 1 3   12 5  o 129.689 1.8410 4012.01   113.846 3990.64   160.045 4033.90   161.979 129.340 2.5949 130.039 2.6122 -0.6986847     3.682012 
1 1 1 3   12 6  o 161.997 2.9333 6261.93   226.594 6261.93   226.594 0.0000    0.0000  161.997 2.9333 ?       ?      ?              ?        
1 1 1 3   12 7  o 126.710 2.5996 3831.43   157.074 3831.43   157.074 0.0000    0.0000  126.710 2.5996 ?       ?      ?              ?        
1 1 1 3   12 8  o 173.947 3.0943 7234.77   256.555 6965.03   357.850 7520.05   368.010 170.610 4.3986 177.284 4.3532 -6.673965      6.188525 
1 1 1 3   12 9  o 97.224  2.4157 2256.91   111.995 2256.91   111.995 0.0000    0.0000  97.224  2.4157 ?       ?      ?              ?        
1 1 1 3   12 10 o 133.396 1.9108 4248.87   121.509 4123.78   169.468 4381.21   174.314 131.376 2.7051 135.416 2.6995 -4.039169      3.821654 
1 1 1 3   12 11 o 111.887 2.1911 2983.94   110.274 2961.97   134.908 3028.17   191.423 111.331 2.5412 112.442 3.5701 -1.111588      4.382171 
1 1 1 3   12 12 o 50.887  2.1646 620.202   50.289  620.399   62.670  619.846   84.274  50.931  2.5805 50.844  3.4760 0.8721924E-01  4.329105 
1 1 1 3   12 13 o 61.004  2.5535 895.094   74.022  888.101   109.106 901.059   100.757 60.761  3.7656 61.247  3.4499 -0.4851532     5.107051 
1 1 1 3   12 14 o 158.509 2.5691 5977.67   181.654 5837.35   219.714 6280.78   322.924 155.901 2.9555 161.117 4.2032 -5.215942      5.138242 
1 1 1 3   12 15 o 55.653  3.2833 747.053   87.134  0.0000    0.0000  747.053   87.134  ?       ?      55.653  3.2833 ?              ?        
1 1 1 3   12 16 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 3   12 17 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 3   12 18 o 80.854  2.0398 1570.33   75.624  1669.71   127.173 1515.97   94.062  82.594  3.2290 79.115  2.4933 3.479782       4.079556 
1 1 1 3   12 19 o 32.481  2.0191 259.443   31.270  262.808   44.156  256.058   44.290  32.701  2.8318 32.262  2.8790 0.4389153      4.038240 
1 1 1 3   12 20 o 32.924  2.1002 271.422   32.884  262.924   44.635  281.510   48.631  32.407  2.8884 33.441  3.0497 -1.034504      4.200413 
1 1 1 3   12 21 o 44.193  1.9258 500.943   40.358  539.983   55.991  458.724   58.225  46.182  2.5425 42.204  2.8932 3.977604       3.851616 
1 1 1 3   12 22 o 28.556  3.2439 225.565   44.171  0.0000    0.0000  225.565   44.171  ?       ?      28.556  3.2439 ?              ?        
1 1 1 3   13 0  o 275.500 3.0332 18103.78  398.342 18669.02  571.834 17570.92  555.216 279.675 4.2878 271.325 4.2913 8.350067       6.066355 
1 1 1 3   13 1  o 265.440 4.1549 16816.44  525.901 16816.44  525.901 0.0000    0.0000  265.440 4.1549 ?       ?      ?              ?        
1 1 1 3   13 2  f 424.903 6.2913 43006.36  1270.91 39665.36  1720.94 47014.39  1884.92 406.865 8.8702 442.942 8.9241 -36.07700      12.58253 
1 1 1 3   13 3  o 237.539 3.8118 13477.99  431.720 13307.18  605.054 13655.15  616.188 236.008 5.3763 239.071 5.4051 -3.063171      7.623654 
1 1 1 3   13 4  o 175.999 2.1824 7389.93   183.137 7564.65   260.552 7219.33   257.464 178.056 3.0687 173.943 3.1041 4.113083       4.364872 
1 1 1 3   13 5  o 115.661 2.4662 3191.37   136.021 3191.37   136.021 0.0000    0.0000  115.661 2.4662 ?       ?      ?              ?        
1 1 1 3   13 6  o 263.163 4.1333 16548.72  518.680 16548.72  518.680 0.0000    0.0000  263.163 4.1333 ?       ?      ?              ?        
1 1 1 3   13 7  o 90.670  1.6634 1961.48   71.905  1931.67   100.575 1992.65   102.843 89.966  2.3444 91.374  2.3603 -1.408363      3.326729 
1 1 1 3   13 8  o 44.757  2.2829 486.225   45.428  457.685   79.105  500.270   55.491  43.741  3.7926 45.772  2.5424 -2.031391      4.565892 
1 1 1 3   13 9  o 122.425 1.8359 3576.51   107.115 3420.26   149.049 3743.41   154.042 119.661 2.6121 125.189 2.5804 -5.528091      3.671769 
1 1 1 3   13 10 o 177.070 2.6988 7373.64   213.547 7129.64   258.081 7903.42   380.280 172.647 3.1348 181.493 4.3940 -8.846176      5.397642 
1 1 1 3   13 11 o 102.314 2.1444 2504.11   98.743  2501.33   121.055 2509.64   170.690 102.294 2.4817 102.334 3.4979 -0.4006195E-01 4.288836 
1 1 1 3   13 12 o 52.024  2.1522 650.839   51.270  656.745   64.276  640.510   85.006  52.388  2.5730 51.661  3.4507 0.7267876      4.304389 
1 1 1 3   13 13 f 85.913  2.5102 1785.87   102.255 1621.39   147.632 1937.54   141.766 82.039  3.7738 89.788  3.3111 -7.748848      5.020467 
1 1 1 3   13 14 o 88.809  1.6835 1891.05   71.276  1922.23   100.354 1859.31   101.252 89.554  2.3500 88.064  2.4111 1.490120       3.366910 
1 1 1 3   13 15 o 99.904  3.4957 2414.40   166.531 0.0000    0.0000  2414.40   166.531 ?       ?      99.904  3.4957 ?              ?        
1 1 1 3   13 16 o 96.644  1.7609 2248.20   81.128  2296.64   114.265 2198.95   115.205 97.708  2.4525 95.580  2.5277 2.127197       3.521896 
1 1 1 3   13 17 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 3   13 18 o 14.632  3.2327 53.742    25.006  46.781    33.723  62.246    37.269  13.740  4.4807 15.524  4.6610 -1.783391      6.465448 
1 1 1 3   13 19 o 8.9634  2.5336 3.5806    18.871  27.693    24.617  -30.7765  29.385  10.902  3.8265 7.0252  3.3219 3.876354       5.067230 
1 1 1 3   13 20 o 17.507  2.9475 84.732    24.130  84.986    32.208  84.407    36.431  17.660  3.9262 17.353  4.3972 0.3071384      5.895008 
1 1 1 3   13 21 f 52.582  1.8110 706.141   45.354  665.697   62.493  751.152   65.926  50.982  2.5706 54.183  2.5516 -3.201015      3.621982 
1 1 1 3   13 22 o 18.806  4.3337 114.509   38.065  0.0000    0.0000  114.509   38.065  ?       ?      18.806  4.3337 ?              ?        
1 1 1 3   14 0  o 232.010 3.7409 12846.51  413.869 12846.51  413.869 0.0000    0.0000  232.010 3.7409 ?       ?      ?              ?        
1 1 1 3   14 1  f 196.902 3.3136 9251.26   311.125 9251.26   311.125 0.0000    0.0000  196.902 3.3136 ?       ?      ?              ?        
1 1 1 3   14 2  o 215.465 3.5470 11037.01  363.529 10143.44  495.302 12080.46  535.232 206.055 5.0409 224.875 4.9914 -18.81981      7.093933 
1 1 1 3   14 3  o 256.552 4.0540 15730.23  495.841 15409.28  692.398 16068.08  710.399 253.869 5.7196 259.235 5.7468 -5.366669      8.107993 
1 1 1 3   14 4  o 154.468 2.0152 5692.87   148.425 5628.92   208.215 5758.93   211.636 153.587 2.8430 155.349 2.8569 -1.762833      4.030467 
1 1 1 3   14 5  o 118.267 1.7734 3336.03   99.985  3251.59   139.574 3425.04   143.300 116.731 2.5075 119.803 2.5084 -3.072884      3.546764 
1 1 1 3   14 6  o 346.214 3.6974 28701.99  610.215 27971.56  850.396 29477.28  876.127 341.679 5.2194 350.749 5.2383 -9.069611      7.394711 
1 1 1 3   14 7  o 146.805 1.9809 5142.45   138.601 4952.12   192.571 5347.02   199.642 143.990 2.8046 149.621 2.7982 -5.631622      3.961804 
1 1 1 3   14 8  o 74.243  1.6547 1316.06   58.580  1300.60   82.588  1331.71   83.103  73.804  2.3467 74.682  2.3335 -0.8783112     3.309447 
1 1 1 3   14 9  o 120.901 2.0723 3425.31   103.186 3359.57   118.461 3632.05   210.073 118.623 2.0942 123.178 3.5765 -4.555405      4.144506 
1 1 1 3   14 10 o 95.527  2.4342 2180.72   110.883 2180.72   110.883 0.0000    0.0000  95.527  2.4342 ?       ?      ?              ?        
1 1 1 3   14 11 o 125.977 3.7357 3810.35   224.411 0.0000    0.0000  3810.35   224.411 ?       ?      125.977 3.7357 ?              ?        
1 1 1 3   14 12 o 38.213  2.4968 361.861   43.125  390.191   54.361  313.763   70.832  40.349  2.8254 36.077  4.1174 4.272015       4.993532 
1 1 1 3   14 13 o 44.228  3.6253 471.619   76.458  0.0000    0.0000  471.619   76.458  ?       ?      44.228  3.6253 ?              ?        
1 1 1 3   14 14 o 63.533  1.6498 968.220   49.971  979.122   70.175  957.004   71.175  63.900  2.3030 63.165  2.3630 0.7353554      3.299672 
1 1 1 3   14 15 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 3   14 16 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 3   14 17 o 75.251  2.3712 1368.37   85.086  1368.37   85.086  0.0000    0.0000  75.251  2.3712 ?       ?      ?              ?        
1 1 1 3   14 18 o 70.232  1.7066 1200.15   57.146  1170.48   80.356  1230.50   81.285  69.345  2.4301 71.120  2.3968 -1.775520      3.413217 
1 1 1 3   14 19 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 3   14 20 o 14.433  3.1296 60.199    23.777  66.924    30.851  50.359    37.315  15.402  4.1201 13.464  4.7119 1.938292       6.259153 
1 1 1 3   14 21 o 32.809  2.1315 288.079   33.176  293.899   45.126  281.234   48.941  33.373  2.8356 32.244  3.1830 1.128925       4.262926 
1 1 1 3   15 0  o 249.535 3.9681 14866.20  472.166 14866.20  472.166 0.0000    0.0000  249.535 3.9681 ?       ?      ?              ?        
1 1 1 3   15 1  o 147.768 1.9596 5209.66   138.072 5289.71   195.736 5130.38   194.794 148.898 2.7568 146.637 2.7858 2.260681       3.919236 
1 1 1 3   15 2  o 296.901 4.5719 21103.88  647.195 21497.92  923.705 20723.91  907.064 299.622 6.4651 294.179 6.4661 5.443420       9.143785 
1 1 1 3   15 3  o 187.803 3.2288 8426.11   288.995 8822.45   413.807 8048.75   403.778 192.116 4.5170 183.489 4.6148 8.627472       6.457524 
1 1 1 3   15 4  o 48.622  2.1860 564.089   50.684  564.089   50.684  0.0000    0.0000  48.622  2.1860 ?       ?      ?              ?        
1 1 1 3   15 5  o 70.472  1.5631 1184.92   52.514  1172.99   73.315  1197.47   75.255  70.109  2.1930 70.835  2.2279 -0.7267838     3.126173 
1 1 1 3   15 6  o 224.197 3.6566 12021.51  390.926 12021.51  390.926 0.0000    0.0000  224.197 3.6566 ?       ?      ?              ?        
1 1 1 3   15 7  o 104.750 1.7177 2618.89   85.776  2545.35   119.829 2696.17   122.837 103.242 2.4340 106.257 2.4243 -3.015350      3.435355 
1 1 1 3   15 8  o 103.572 2.0662 2513.06   96.669  2410.93   117.898 2722.59   168.869 100.465 2.4610 106.680 3.3196 -6.215111      4.132336 
1 1 1 3   15 9  o 126.618 2.2311 3688.10   126.323 3434.69   151.704 4261.15   228.127 119.867 2.6541 133.368 3.5871 -13.50105      4.462222 
1 1 1 3   15 10 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 3   15 11 o 107.403 2.1751 2775.28   105.541 2795.34   130.196 2736.83   180.241 108.070 2.5264 106.736 3.5413 1.334419       4.350128 
1 1 1 3   15 12 o 68.602  2.0557 1134.88   64.385  1148.70   80.490  1110.33   107.288 69.251  2.4375 67.953  3.3110 1.298309       4.111460 
1 1 1 3   15 13 o 38.848  3.9749 365.429   73.634  0.0000    0.0000  365.429   73.634  ?       ?      38.848  3.9749 ?              ?        
1 1 1 3   15 14 o 66.137  1.6609 1050.47   52.342  1094.03   73.897  1006.61   74.149  67.524  2.2950 64.750  2.4015 2.773460       3.321805 
1 1 1 3   15 15 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 3   15 16 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 3   15 17 o 20.924  4.0475 112.535   38.925  0.0000    0.0000  112.535   38.925  ?       ?      20.924  4.0475 ?              ?        
1 1 1 3   15 18 o 16.702  2.9416 75.125    23.456  85.076    31.400  62.561    35.283  18.057  3.7685 15.347  4.5177 2.709722       5.883165 
1 1 1 3   15 19 o 35.290  1.9740 310.309   33.045  296.015   44.150  328.517   49.829  34.433  2.6889 36.147  2.8908 -1.714516      3.948042 
1 1 1 3   15 20 o 18.850  2.7847 105.227   24.778  140.747   33.562  62.674    36.735  23.235  3.0292 14.465  4.6737 8.770434       5.569500 
1 1 1 3   15 21 o 20.767  2.7092 128.263   26.026  137.296   35.571  117.856   38.179  22.088  3.3773 19.446  4.2371 2.641603       5.418394 
1 1 1 3   16 0  o 255.237 2.8593 15528.19  347.587 16503.15  505.662 14654.86  478.579 262.815 4.0349 247.659 4.0525 15.15631       5.718603 
1 1 1 3   16 1  o 125.868 2.5426 3780.70   152.608 3780.70   152.608 0.0000    0.0000  125.868 2.5426 ?       ?      ?              ?        
1 1 1 3   16 2  o 206.377 3.4922 9934.61   339.035 12457.85  527.388 8157.37   442.613 228.157 4.8475 184.597 5.0283 43.55942       6.984363 
1 1 1 3   16 3  o 154.948 2.4737 5739.94   173.215 5728.64   296.656 5745.78   213.364 154.777 4.0194 155.120 2.8845 -0.3428192     4.947354 
1 1 1 3   16 4  o 141.333 1.9283 4768.73   129.935 4696.66   181.660 4844.23   185.928 140.241 2.7164 142.426 2.7376 -2.184433      3.856639 
1 1 1 3   16 5  o 62.367  2.1888 928.485   65.093  928.485   65.093  0.0000    0.0000  62.367  2.1888 ?       ?      ?              ?        
1 1 1 3   16 6  f 68.872  1.5986 1132.59   52.497  1147.42   74.175  1117.70   74.310  69.325  2.2438 68.420  2.2776 0.9050598      3.197233 
1 1 1 3   16 7  o 167.734 2.6124 6751.92   197.161 6783.69   242.011 6689.21   339.983 168.441 3.0130 167.028 4.2686 1.412857       5.224890 
1 1 1 3   16 8  o 118.168 2.1636 3257.43   115.104 3099.82   139.678 3590.95   203.190 113.885 2.5721 122.451 3.4798 -8.566750      4.327199 
1 1 1 3   16 9  o 53.054  2.0395 683.439   49.399  709.870   62.204  638.305   81.284  54.494  2.3938 51.613  3.3026 2.880470       4.078943 
1 1 1 3   16 10 o 144.069 2.7802 4970.71   190.998 4970.71   190.998 0.0000    0.0000  144.069 2.7802 ?       ?      ?              ?        
1 1 1 3   16 11 o 38.256  2.2970 349.788   40.847  343.573   52.028  359.774   65.948  37.846  2.8829 38.666  3.5768 -0.8193398     4.594001 
1 1 1 3   16 12 o 55.737  2.1188 783.866   51.628  852.958   63.362  647.373   89.057  59.676  2.2266 51.799  3.6055 7.877331       4.237649 
1 1 1 3   16 13 o 66.544  1.6383 1062.11   51.985  1075.00   73.825  1049.43   73.213  66.945  2.3126 66.142  2.3213 0.8024597      3.276682 
1 1 1 3   16 14 o 77.527  2.3546 1443.90   87.048  1443.90   87.048  0.0000    0.0000  77.527  2.3546 ?       ?      ?              ?        
1 1 1 3   16 15 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 3   16 16 o 54.015  1.7167 706.908   44.122  751.139   61.951  661.376   62.855  55.763  2.3298 52.267  2.5220 3.496155       3.433409 
1 1 1 3   16 17 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 3   16 18 o 44.094  2.6173 480.152   55.033  0.0000    0.0000  480.152   55.033  ?       ?      44.094  2.6173 ?              ?        
1 1 1 3   16 19 o 18.291  2.8189 90.012    24.796  57.226    33.349  130.543   37.080  14.240  4.4352 22.342  3.4804 -8.102794      5.637791 
1 1 1 3   16 20 o 10.526  2.9453 26.490    21.779  28.590    28.177  23.374    34.326  10.581  4.0296 10.471  4.2966 0.1096382      5.890573 
1 1 1 3   17 0  f 112.260 1.7188 3007.15   91.976  3125.89   131.269 2892.63   128.910 114.438 2.4055 110.083 2.4558 4.355049       3.437628 
1 1 1 3   17 1  f 168.042 2.9900 6744.88   239.589 6744.88   239.589 0.0000    0.0000  168.042 2.9900 ?       ?      ?              ?        
1 1 1 3   17 2  o 113.086 2.4493 3045.90   131.611 3432.10   192.048 2703.92   180.720 119.829 3.3610 106.344 3.5638 13.48544       4.898664 
1 1 1 3   17 3  o 164.039 2.9403 6429.10   229.994 6429.10   229.994 0.0000    0.0000  164.039 2.9403 ?       ?      ?              ?        
1 1 1 3   17 4  o 135.749 1.8934 4393.37   122.444 4163.52   169.082 4646.83   177.553 132.022 2.6858 139.477 2.6696 -7.454041      3.786833 
1 1 1 3   17 5  o 142.108 2.7253 4825.09   184.674 4825.09   184.674 0.0000    0.0000  142.108 2.7253 ?       ?      ?              ?        
1 1 1 3   17 6  o 113.176 2.1441 3075.84   109.486 3103.33   134.914 3022.84   187.374 113.974 2.4824 112.377 3.4966 1.597282       4.288198 
1 1 1 3   17 7  o 150.673 2.4315 5350.98   164.456 5189.82   199.739 5690.20   289.777 147.312 2.8434 154.034 3.9452 -6.721939      4.863060 
1 1 1 3   17 8  o 91.291  2.0611 2056.45   83.932  2187.00   103.891 1811.11   142.417 95.661  2.2775 86.922  3.4360 8.739052       4.122250 
1 1 1 3   17 9  o 48.629  1.8963 582.534   38.842  602.676   45.759  530.602   73.476  50.225  1.9106 47.032  3.2762 3.192574       3.792617 
1 1 1 3   17 10 o 122.577 2.5683 3599.01   150.122 3599.01   150.122 0.0000    0.0000  122.577 2.5683 ?       ?      ?              ?        
1 1 1 3   17 11 o 99.244  2.1059 2331.44   94.707  2257.10   116.138 2479.00   163.627 97.029  2.5101 101.459 3.3821 -4.430450      4.211779 
1 1 1 3   17 12 o 60.720  3.3360 889.574   96.591  0.0000    0.0000  889.574   96.591  ?       ?      60.720  3.3360 ?              ?        
1 1 1 3   17 13 o 96.457  2.4342 2235.16   111.960 2235.16   111.960 0.0000    0.0000  96.457  2.4342 ?       ?      ?              ?        
1 1 1 3   17 14 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 3   17 15 o 60.276  2.3270 876.158   66.884  876.158   66.884  0.0000    0.0000  60.276  2.3270 ?       ?      ?              ?        
1 1 1 3   17 16 o 27.306  3.1596 183.069   41.142  0.0000    0.0000  183.069   41.142  ?       ?      27.306  3.1596 ?              ?        
1 1 1 3   17 17 o 43.988  1.7955 473.156   37.596  456.935   51.356  491.889   55.188  43.199  2.4930 44.777  2.5847 -1.577919      3.591075 
1 1 1 3   17 18 o 40.860  1.8221 415.538   35.400  420.181   48.455  410.222   51.843  41.175  2.4679 40.545  2.6815 0.6297913      3.644299 
1 1 1 3   17 19 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 3   17 20 f 30.245  2.3569 244.205   32.764  216.460   40.455  297.093   55.854  28.266  3.0014 32.225  3.6348 -3.959045      4.713862 
1 1 1 3   18 0  o 49.164  1.4616 576.417   34.233  542.241   47.725  612.637   49.131  47.663  2.0998 50.664  2.0336 -3.001255      2.923158 
1 1 1 3   18 1  o 176.085 3.0787 7410.52   258.504 7410.52   258.504 0.0000    0.0000  176.085 3.0787 ?       ?      ?              ?        
1 1 1 3   18 2  f 169.234 3.0111 6853.21   242.826 6521.21   337.247 7210.64   349.919 164.977 4.2869 173.490 4.2297 -8.512939      6.022281 
1 1 1 3   18 3  o 73.684  1.5410 1295.93   54.129  1284.83   75.465  1307.69   77.683  73.360  2.1573 74.008  2.2012 -0.6478271     3.082086 
1 1 1 3   18 4  o 108.495 3.3791 2816.48   174.823 2816.48   174.823 0.0000    0.0000  108.495 3.3791 ?       ?      ?              ?        
1 1 1 3   18 5  o 117.394 2.1873 3352.71   115.050 3468.83   141.776 3128.78   196.880 120.492 2.4675 114.296 3.6123 6.195786       4.374661 
1 1 1 3   18 6  o 110.135 1.9807 2888.99   90.436  2876.67   104.541 2925.62   180.277 109.755 1.9975 110.515 3.4209 -0.7600174     3.961366 
1 1 1 3   18 7  o 82.046  1.9793 1626.64   73.685  1663.89   91.700  1558.76   123.788 83.433  2.3049 80.658  3.2185 2.775238       3.958678 
1 1 1 3   18 8  o 70.416  1.8846 1150.42   60.473  1070.63   74.096  1309.57   104.650 66.907  2.3224 73.925  2.9687 -7.018127      3.769190 
1 1 1 3   18 9  o 100.293 2.1076 2469.36   94.612  2588.85   116.974 2243.27   160.895 104.000 2.3587 96.586  3.4934 7.413498       4.215117 
1 1 1 3   18 10 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 3   18 11 o 86.069  2.0394 1800.59   78.417  1837.96   96.031  1725.80   135.853 87.559  2.3000 84.580  3.3684 2.978577       4.078722 
1 1 1 3   18 12 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 3   18 13 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 3   18 14 o 64.895  2.3426 1014.64   72.492  1014.64   72.492  0.0000    0.0000  64.895  2.3426 ?       ?      ?              ?        
1 1 1 3   18 15 o 15.356  4.0608 60.736    30.190  60.736    30.190  0.0000    0.0000  15.356  4.0608 ?       ?      ?              ?        
1 1 1 3   18 16 o 15.821  2.9011 66.350    22.308  77.471    30.528  53.607    32.679  17.260  3.8111 14.382  4.3750 2.877662       5.802196 
1 1 1 3   18 17 o 35.274  2.7574 308.951   46.380  0.0000    0.0000  308.951   46.380  ?       ?      35.274  2.7574 ?              ?        
1 1 1 3   18 18 o 15.648  3.0208 69.408    23.079  69.722    30.823  69.006    34.817  15.778  4.0700 15.517  4.4651 0.2605524      6.041686 
1 1 1 3   18 19 o 30.967  2.1091 255.988   30.746  276.540   41.701  231.507   45.512  32.638  2.6794 29.297  3.2578 3.341593       4.218141 
1 1 1 3   19 0  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 3   19 1  o 59.831  2.1166 854.674   60.386  0.0000    0.0000  854.674   60.386  ?       ?      59.831  2.1166 ?              ?        
1 1 1 3   19 2  o 127.542 2.6726 3792.20   159.052 5114.46   246.055 2843.15   208.458 146.167 3.5302 108.916 4.0137 37.25042       5.345294 
1 1 1 3   19 3  o 78.910  3.0719 1489.53   115.589 0.0000    0.0000  1489.53   115.589 ?       ?      78.910  3.0719 ?              ?        
1 1 1 3   19 4  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 3   19 5  o 88.323  2.0150 1911.93   79.850  2011.58   99.043  1726.87   134.970 91.750  2.2638 84.897  3.3340 6.852142       4.029902 
1 1 1 3   19 6  o 28.698  2.2120 225.839   25.044  258.978   29.681  143.912   46.667  32.928  1.8903 24.468  3.9997 8.459290       4.423921 
1 1 1 3   19 7  o 74.870  1.9418 1353.81   66.249  1382.09   82.817  1303.56   110.402 76.017  2.2847 73.723  3.1405 2.293900       3.883604 
1 1 1 3   19 8  o 64.867  1.8926 986.130   56.729  923.860   70.920  1096.75   94.527  62.120  2.3942 67.614  2.9318 -5.494087      3.785173 
1 1 1 3   19 9  o 60.248  2.0448 898.388   56.139  979.521   71.711  769.946   90.227  63.943  2.3519 56.553  3.3458 7.389687       4.089679 
1 1 1 3   19 10 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 3   19 11 o 47.953  2.3038 551.782   52.681  551.782   52.681  0.0000    0.0000  47.953  2.3038 ?       ?      ?              ?        
1 1 1 3   19 12 o 28.342  1.9274 193.528   26.014  207.315   37.161  180.279   36.428  29.339  2.6561 27.345  2.7936 1.994411       3.854799 
1 1 1 3   19 13 o 48.369  2.4014 563.576   55.387  563.576   55.387  0.0000    0.0000  48.369  2.4014 ?       ?      ?              ?        
1 1 1 3   19 14 o 41.998  2.4070 426.385   48.206  426.385   48.206  0.0000    0.0000  41.998  2.4070 ?       ?      ?              ?        
1 1 1 3   19 15 o 45.686  3.9722 523.685   86.535  0.0000    0.0000  523.685   86.535  ?       ?      45.686  3.9722 ?              ?        
1 1 1 3   19 16 o 24.757  2.4196 160.891   26.689  195.186   36.258  120.337   39.428  28.130  2.7031 21.385  4.0139 6.744459       4.839206 
1 1 1 3   19 17 o 27.081  2.9856 185.658   38.554  0.0000    0.0000  185.658   38.554  ?       ?      27.081  2.9856 ?              ?        
1 1 1 3   19 18 o 14.286  2.9916 58.867    22.156  45.543    30.361  74.045    32.405  12.649  4.2559 15.923  4.2053 -3.273767      5.983115 
1 1 1 3   19 19 o 47.479  1.7980 592.693   40.574  624.716   56.428  558.415   58.381  49.024  2.4138 45.934  2.6654 3.089302       3.595928 
1 1 1 3   20 0  o 39.323  2.8128 369.753   52.742  0.0000    0.0000  369.753   52.742  ?       ?      39.323  2.8128 ?              ?        
1 1 1 3   20 1  o 131.473 2.1623 4246.57   117.712 4366.34   137.156 3911.71   229.339 135.208 2.1273 127.737 3.7651 7.470802       4.324536 
1 1 1 3   20 2  o 148.486 2.7825 5290.21   197.015 5320.12   279.781 5260.79   277.475 148.901 3.9404 148.071 3.9298 0.8300171      5.565079 
1 1 1 3   20 3  o 131.633 2.2040 4313.46   119.929 4495.68   140.188 3816.08   231.604 137.174 2.1432 126.092 3.8519 11.08253       4.407989 
1 1 1 3   20 4  o 98.019  2.3014 2296.78   107.568 2296.78   107.568 0.0000    0.0000  98.019  2.3014 ?       ?      ?              ?        
1 1 1 3   20 5  o 112.640 2.1023 2967.52   106.408 2832.36   128.958 3255.87   188.358 108.802 2.4856 116.478 3.3912 -7.675766      4.204590 
1 1 1 3   20 6  o 60.386  1.8258 906.052   45.462  941.731   53.031  807.131   88.301  62.783  1.7714 57.990  3.1933 4.793125       3.651652 
1 1 1 3   20 7  o 66.797  3.0363 1071.29   96.713  0.0000    0.0000  1071.29   96.713  ?       ?      66.797  3.0363 ?              ?        
1 1 1 3   20 8  f 79.557  3.1635 1522.60   120.014 0.0000    0.0000  1522.60   120.014 ?       ?      79.557  3.1635 ?              ?        
1 1 1 3   20 9  o 30.885  2.0504 223.991   27.463  216.698   32.407  242.572   51.728  30.067  2.2603 31.703  3.4217 -1.635521      4.100868 
1 1 1 3   20 10 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 3   20 11 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 3   20 12 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 3   20 13 o 39.771  1.7121 382.032   32.457  397.068   46.262  367.456   45.548  40.548  2.3926 38.995  2.4495 1.553226       3.424129 
1 1 1 3   20 14 o 40.081  2.3954 389.743   45.782  389.743   45.782  0.0000    0.0000  40.081  2.3954 ?       ?      ?              ?        
1 1 1 3   20 15 o 48.018  3.6046 580.210   82.537  0.0000    0.0000  580.210   82.537  ?       ?      48.018  3.6046 ?              ?        
1 1 1 3   20 16 o 25.495  2.1331 163.742   25.877  166.134   35.634  161.073   37.639  25.742  2.9030 25.248  3.1262 0.4937382      4.266209 
1 1 1 3   20 17 o 27.256  3.1337 192.718   40.729  0.0000    0.0000  192.718   40.729  ?       ?      27.256  3.1337 ?              ?        
1 1 1 3   20 18 o 17.830  2.8688 96.597    23.807  107.418   31.482  82.144    36.382  19.521  3.5111 16.140  4.5378 3.381765       5.737597 
1 1 1 3   21 0  o 71.717  1.7563 1255.98   51.528  1281.78   59.557  1179.15   102.759 73.270  1.7046 70.164  3.0713 3.105904       3.512672 
1 1 1 3   21 1  o 131.155 2.4202 4113.55   151.360 4113.55   151.360 0.0000    0.0000  131.155 2.4202 ?       ?      ?              ?        
1 1 1 3   21 2  o 56.917  2.1188 775.394   57.385  787.178   84.206  765.175   78.413  57.312  3.0812 56.521  2.9093 0.7909622      4.237659 
1 1 1 3   21 3  o 110.517 2.1167 2973.31   104.947 3069.54   129.417 2788.51   179.347 113.274 2.3960 107.761 3.4902 5.513031       4.233474 
1 1 1 3   21 4  o 51.306  2.0728 629.355   50.711  629.355   50.711  0.0000    0.0000  51.306  2.0728 ?       ?      ?              ?        
1 1 1 3   21 5  o 71.131  3.0942 1214.78   104.952 0.0000    0.0000  1214.78   104.952 ?       ?      71.131  3.0942 ?              ?        
1 1 1 3   21 6  o 76.986  1.8493 1456.07   59.089  1494.41   68.905  1349.51   114.865 79.060  1.8277 74.912  3.2156 4.148087       3.698699 
1 1 1 3   21 7  o 69.113  1.9005 1124.02   60.649  1061.16   75.828  1235.65   101.043 66.533  2.3901 71.692  2.9557 -5.159592      3.801088 
1 1 1 3   21 8  f 33.433  2.1178 256.648   32.771  186.969   41.928  366.056   52.538  27.853  3.1568 39.014  2.8240 -11.16142      4.235663 
1 1 1 3   21 9  o 35.281  3.3375 300.864   56.148  0.0000    0.0000  300.864   56.148  ?       ?      35.281  3.3375 ?              ?        
1 1 1 3   21 10 o 74.579  2.0903 1417.74   68.435  1573.34   84.902  1129.12   115.629 80.954  2.1993 68.204  3.5553 12.75051       4.180593 
1 1 1 3   21 11 o 17.260  3.6114 75.208    28.769  0.0000    0.0000  75.208    28.769  ?       ?      17.260  3.6114 ?              ?        
1 1 1 3   21 12 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 3   21 13 o 48.765  1.6760 576.338   38.859  634.680   55.586  520.571   54.345  51.209  2.2763 46.320  2.4604 4.889248       3.351928 
1 1 1 3   21 14 o 54.890  1.6709 735.868   43.616  790.206   61.345  680.316   62.026  56.996  2.2571 52.784  2.4643 4.211788       3.341759 
1 1 1 3   21 15 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 3   21 16 o 17.015  3.9238 79.972    31.187  79.972    31.187  0.0000    0.0000  17.015  3.9238 ?       ?      ?              ?        
1 1 1 3   21 17 o 20.922  2.9317 123.125   28.519  162.587   44.160  94.889    37.354  24.123  3.8390 17.722  4.4318 6.401415       5.863349 
1 1 1 3   21 18 o 34.250  2.0320 322.669   32.530  370.010   44.752  269.630   47.369  37.454  2.5057 31.046  3.1997 6.408072       4.064053 
1 1 1 3   22 0  o 116.694 2.0072 3251.34   96.631  3239.24   111.455 3287.98   193.911 116.409 2.0079 116.980 3.4762 -0.5716324     4.014430 
1 1 1 3   22 1  o 67.633  2.9524 1096.94   95.216  0.0000    0.0000  1096.94   95.216  ?       ?      67.633  2.9524 ?              ?        
1 1 1 3   22 2  o 88.189  3.1627 1867.42   133.000 0.0000    0.0000  1867.42   133.000 ?       ?      88.189  3.1627 ?              ?        
1 1 1 3   22 3  o 68.725  1.9784 1129.48   64.837  1129.48   64.837  0.0000    0.0000  68.725  1.9784 ?       ?      ?              ?        
1 1 1 3   22 4  o 68.395  1.8874 1138.64   58.184  1175.72   72.098  1069.39   98.525  70.086  2.1573 66.705  3.0975 3.381523       3.774718 
1 1 1 3   22 5  o 17.822  3.2229 78.754    26.381  78.754    26.381  0.0000    0.0000  17.822  3.2229 ?       ?      ?              ?        
1 1 1 3   22 6  o 96.030  2.0957 2274.69   90.782  2410.04   113.517 2034.55   151.210 100.248 2.3747 91.812  3.4538 8.435753       4.191391 
1 1 1 3   22 7  o 67.940  3.1162 1112.84   100.955 0.0000    0.0000  1112.84   100.955 ?       ?      67.940  3.1162 ?              ?        
1 1 1 3   22 8  o 73.388  2.2038 1300.18   77.104  1264.60   108.712 1336.19   109.373 72.368  3.1503 74.408  3.0825 -2.040298      4.407514 
1 1 1 3   22 9  o 27.100  3.4834 178.234   45.015  178.234   45.015  0.0000    0.0000  27.100  3.4834 ?       ?      ?              ?        
1 1 1 3   22 10 o 28.404  3.3665 196.208   45.598  196.208   45.598  0.0000    0.0000  28.404  3.3665 ?       ?      ?              ?        
1 1 1 3   22 11 o 87.479  3.2851 1868.06   137.037 1868.06   137.037 0.0000    0.0000  87.479  3.2851 ?       ?      ?              ?        
1 1 1 3   22 12 o 64.599  2.3111 1010.21   71.191  0.0000    0.0000  1010.21   71.191  ?       ?      64.599  2.3111 ?              ?        
1 1 1 3   22 13 o 43.091  3.2538 460.663   66.859  460.663   66.859  0.0000    0.0000  43.091  3.2538 ?       ?      ?              ?        
1 1 1 3   22 14 o 42.064  3.2650 445.500   65.489  445.500   65.489  0.0000    0.0000  42.064  3.2650 ?       ?      ?              ?        
1 1 1 3   22 15 o 30.491  2.2528 238.576   31.896  236.592   50.939  239.856   40.908  30.134  3.5450 30.849  2.7809 -0.7152061     4.505627 
1 1 1 3   22 16 o 23.282  2.5974 145.637   28.569  163.328   44.212  132.956   37.433  24.373  3.8041 22.191  3.5375 2.182463       5.194726 
1 1 1 3   22 17 o 8.7289  2.6630 9.3506    20.220  6.8531    28.840  11.765    28.358  8.5698  3.7401 8.8880  3.7919 -0.3182497     5.326022 
1 1 1 3   23 0  o 20.515  1.8492 104.408   15.157  107.538   17.384  94.488    30.949  21.211  1.7187 19.819  3.2749 1.392765       3.698462 
1 1 1 3   23 1  o 17.975  2.0635 80.067    15.231  81.437    17.909  76.485    28.954  18.448  2.0357 17.501  3.5899 0.9470253      4.126899 
1 1 1 3   23 2  f 70.107  1.7682 1093.93   56.186  926.209   67.805  1461.46   100.373 62.180  2.2868 78.034  2.6974 -15.85461      3.536335 
1 1 1 3   23 3  o 110.544 2.1617 3033.40   107.369 3256.20   134.309 2638.89   178.720 116.534 2.4170 104.555 3.5847 11.97910       4.323368 
1 1 1 3   23 4  o 57.799  1.8917 838.167   48.237  910.100   59.578  701.284   82.186  61.651  2.0266 53.947  3.1949 7.703987       3.783434 
1 1 1 3   23 5  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 3   23 6  o 59.914  1.7584 824.326   44.082  785.879   50.733  942.807   89.060  57.290  1.8571 62.538  2.9864 -5.248848      3.516752 
1 1 1 3   23 7  o 117.795 2.6209 3314.34   144.791 4280.68   219.274 2567.25   192.802 132.907 3.4598 102.682 3.9376 30.22531       5.241703 
1 1 1 3   23 8  o 25.324  1.8426 155.401   22.079  176.386   31.105  134.090   31.345  27.076  2.4091 23.572  2.7887 3.504543       3.685154 
1 1 1 3   23 9  o 49.768  2.2264 595.985   52.836  595.985   52.836  0.0000    0.0000  49.768  2.2264 ?       ?      ?              ?        
1 1 1 3   23 10 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 3   23 11 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 3   23 12 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 3   23 13 o 27.639  1.9915 189.656   26.190  204.933   37.247  174.717   36.833  28.779  2.7142 26.499  2.9150 2.280085       3.982965 
1 1 1 3   23 14 o 36.040  1.8015 323.183   30.874  357.700   44.678  291.633   42.713  37.925  2.4705 34.155  2.6226 3.770409       3.602943 
1 1 1 3   23 15 o 26.485  2.0807 181.430   26.265  175.229   36.497  188.093   37.828  26.016  2.9419 26.953  2.9432 -0.9371376     4.161420 
1 1 1 3   23 16 o 19.666  2.6087 116.002   23.199  150.408   31.558  75.543    34.222  23.865  2.7731 15.467  4.4195 8.398284       5.217468 
1 1 1 3   24 0  o 53.754  2.0478 694.958   52.486  699.328   74.790  690.718   73.676  53.918  2.9089 53.589  2.8831 0.3287392      4.095628 
1 1 1 3   24 1  o 39.024  2.2491 433.291   34.922  571.143   44.299  206.965   56.761  48.848  1.9018 29.201  4.0764 19.64729       4.498199 
1 1 1 3   24 2  o 97.718  3.2691 2304.16   152.332 0.0000    0.0000  2304.16   152.332 ?       ?      97.718  3.2691 ?              ?        
1 1 1 3   24 3  o 92.314  1.9650 2011.71   81.741  1936.09   99.527  2168.41   143.279 89.825  2.3236 94.802  3.1694 -4.976738      3.929946 
1 1 1 3   24 4  o 11.717  3.0807 34.323    17.442  34.323    17.442  0.0000    0.0000  11.717  3.0807 ?       ?      ?              ?        
1 1 1 3   24 5  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 3   24 6  o 59.327  1.9622 869.063   50.711  901.290   61.119  797.864   90.846  61.282  2.0915 57.373  3.3206 3.908218       3.924370 
1 1 1 3   24 7  o 35.160  3.1654 299.812   53.072  299.812   53.072  0.0000    0.0000  35.160  3.1654 ?       ?      ?              ?        
1 1 1 3   24 8  o 44.357  2.2195 473.779   46.946  473.779   46.946  0.0000    0.0000  44.357  2.2195 ?       ?      ?              ?        
1 1 1 3   24 9  o 22.395  2.1328 125.971   21.286  167.766   30.482  86.190    29.739  26.336  2.4272 18.454  3.5078 7.882368       4.265645 
1 1 1 3   24 10 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 3   24 11 o 62.009  2.0023 969.096   55.525  1020.93   68.824  872.454   93.972  64.806  2.2271 59.212  3.3282 5.594006       4.004608 
1 1 1 3   24 12 o 26.905  2.7757 179.492   35.612  0.0000    0.0000  179.492   35.612  ?       ?      26.905  2.7757 ?              ?        
1 1 1 3   24 13 o 41.430  1.7311 426.753   34.142  454.415   48.297  399.120   48.271  42.829  2.3648 40.031  2.5288 2.797966       3.462260 
1 1 1 3   24 14 o 22.758  2.2614 135.588   24.519  128.231   34.375  143.207   34.983  22.088  3.2636 23.429  3.1313 -1.340790      4.522872 
1 1 1 3   24 15 o 10.085  2.7998 24.251    19.849  30.115    27.498  17.872    28.680  10.629  3.9963 9.5403  3.9225 1.089059       5.599679 
1 1 1 3   25 0  o 29.055  2.1541 203.157   29.681  208.454   44.609  198.949   39.760  29.378  3.1843 28.732  2.9020 0.6463490      4.308272 
1 1 1 3   25 1  o 103.425 3.3527 2588.01   165.348 0.0000    0.0000  2588.01   165.348 ?       ?      103.425 3.3527 ?              ?        
1 1 1 3   25 2  o 50.926  1.9988 683.217   43.912  819.837   55.559  455.835   71.676  58.481  1.9923 43.371  3.4657 15.11013       3.997556 
1 1 1 3   25 3  o 83.805  1.8583 1742.70   64.308  1798.61   74.942  1586.55   125.237 86.649  1.8138 80.960  3.2440 5.688538       3.716609 
1 1 1 3   25 4  o 65.297  1.8135 1070.24   49.240  1121.07   57.846  936.535   93.826  68.403  1.7734 62.191  3.1638 6.212872       3.626983 
1 1 1 3   25 5  o 36.239  2.0015 337.153   31.594  375.988   39.042  263.470   53.777  39.566  2.0693 32.912  3.4266 6.653957       4.002995 
1 1 1 3   25 6  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 3   25 7  o 18.787  2.9588 85.825    26.506  0.0000    0.0000  85.825    26.506  ?       ?      18.787  2.9588 ?              ?        
1 1 1 3   25 8  o 58.014  1.5440 812.558   42.666  865.945   61.009  761.457   59.689  59.894  2.1361 56.134  2.2299 3.760578       3.087979 
1 1 1 3   25 9  f 47.243  2.1849 540.650   49.222  0.0000    0.0000  540.650   49.222  ?       ?      47.243  2.1849 ?              ?        
1 1 1 3   25 10 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 3   25 11 o 22.223  2.9452 123.288   31.210  123.288   31.210  0.0000    0.0000  22.223  2.9452 ?       ?      ?              ?        
1 1 1 3   25 12 f 11.247  3.8697 32.008    25.116  0.0000    0.0000  32.008    25.116  ?       ?      11.247  3.8697 ?              ?        
1 1 1 3   25 13 o 41.513  1.7269 434.860   34.140  456.719   48.132  412.727   48.432  42.631  2.3677 40.394  2.5144 2.237167       3.453722 
1 1 1 3   25 14 f 37.761  1.7816 368.334   32.065  374.308   44.936  362.138   45.767  38.128  2.4716 37.395  2.5666 0.7332649      3.563177 
1 1 1 3   25 15 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 3   26 0  o 27.458  2.1430 178.783   27.737  221.264   42.506  147.279   36.605  30.254  2.9464 24.663  3.1125 5.590527       4.285953 
1 1 1 3   26 1  o 26.174  2.7880 165.446   34.798  0.0000    0.0000  165.446   34.798  ?       ?      26.174  2.7880 ?              ?        
1 1 1 3   26 2  o 27.435  1.7834 182.151   22.470  184.129   28.301  178.778   36.958  27.679  2.1442 27.191  2.8504 0.4879093      3.566833 
1 1 1 3   26 3  o 20.984  2.9797 106.725   29.815  0.0000    0.0000  106.725   29.815  ?       ?      20.984  2.9797 ?              ?        
1 1 1 3   26 4  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 3   26 5  o 18.077  1.8657 78.402    15.990  86.446    24.253  72.215    21.268  18.884  2.6933 17.271  2.5824 1.612667       3.731347 
1 1 1 3   26 6  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 3   26 7  o 48.572  1.5467 570.926   35.693  636.846   51.185  508.527   49.799  51.332  2.0911 45.812  2.2796 5.520325       3.093432 
1 1 1 3   26 8  o 24.377  1.8463 144.963   21.363  165.004   31.008  126.855   29.474  26.002  2.5008 22.752  2.7167 3.250265       3.692508 
1 1 1 3   26 9  o 19.600  2.0300 94.886    18.948  101.758   27.496  88.671    26.147  20.281  2.8431 18.919  2.8983 1.362535       4.060013 
1 1 1 3   26 10 o 27.040  1.8789 181.572   24.101  205.911   34.609  158.657   33.581  28.856  2.5152 25.225  2.7918 3.631264       3.757705 
1 1 1 3   26 11 o 25.514  2.7655 164.201   33.645  164.201   33.645  0.0000    0.0000  25.514  2.7655 ?       ?      ?              ?        
1 1 1 3   26 12 o 19.824  3.1460 102.958   29.739  0.0000    0.0000  102.958   29.739  ?       ?      19.824  3.1460 ?              ?        
1 1 1 3   26 13 o 20.603  2.3402 117.196   21.964  145.266   31.555  90.815    30.592  23.477  2.8187 17.729  3.7364 5.747553       4.680396 
1 1 1 3   26 14 o 14.211  2.8009 63.413    20.050  48.927    27.461  79.955    29.344  12.365  4.0439 16.057  3.8765 -3.692233      5.601833 
1 1 1 3   27 0  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 3   27 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 3   27 2  o 32.809  2.0934 259.322   32.751  259.322   32.751  0.0000    0.0000  32.809  2.0934 ?       ?      ?              ?        
1 1 1 3   27 3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 3   27 4  o 7.4983  2.0048 10.392    9.3998  5.5652    17.404  12.379    11.169  7.5190  3.0693 7.4777  2.5800 0.4121399E-01  4.009664 
1 1 1 3   27 5  f 34.545  1.4949 288.091   24.601  304.988   35.626  272.690   34.012  35.514  2.1037 33.576  2.1243 1.937672       2.989715 
1 1 1 3   27 6  o 9.4814  2.2679 14.217    15.354  39.262    20.089  -20.9716  23.812  12.367  3.3317 6.5962  3.0778 5.770422       4.535721 
1 1 1 3   27 7  o 49.737  1.5221 601.688   36.065  638.567   51.489  566.170   50.531  51.254  2.1067 48.220  2.1976 3.033474       3.044281 
1 1 1 3   27 8  o 41.115  1.5850 414.726   30.799  485.254   44.145  347.833   42.992  44.605  2.0754 37.625  2.3963 6.980679       3.170095 
1 1 1 3   27 9  f 10.006  2.4109 21.495    14.475  38.036    21.889  8.6389    19.297  11.999  3.5651 8.0135  3.2466 3.985652       4.821875 
1 1 1 3   27 10 o 43.723  1.6051 474.548   33.433  504.390   48.295  447.087   46.328  45.058  2.2478 42.387  2.2921 2.670647       3.210297 
1 1 1 3   27 11 o 16.062  2.5992 72.371    19.650  89.899    28.461  56.407    27.162  18.112  3.4208 14.013  3.9142 4.098989       5.198357 
1 1 1 3   27 12 o 5.7875  2.7068 -13.7147  18.594  0.0000    0.0000  -13.7147  18.594  ?       ?      5.7875  2.7068 ?              ?        
1 1 1 3   28 0  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 3   28 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 3   28 2  o 26.310  2.0917 167.471   26.243  167.471   26.243  0.0000    0.0000  26.310  2.0917 ?       ?      ?              ?        
1 1 1 3   28 3  o 12.920  3.7945 42.790    24.916  42.790    24.916  0.0000    0.0000  12.920  3.7945 ?       ?      ?              ?        
1 1 1 3   28 4  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 3   28 5  o 14.735  1.9990 51.351    13.526  79.627    21.859  33.805    17.219  18.009  2.5454 11.461  3.0832 6.547666       3.998094 
1 1 1 3   28 6  o 21.705  1.7890 113.743   18.101  152.695   27.623  84.432    23.962  24.951  2.3216 18.458  2.7225 6.493790       3.577947 
1 1 1 3   28 7  o 7.7572  2.2785 5.5147    13.907  7.6933    19.376  3.1998    19.973  7.9357  3.2389 7.5787  3.2057 0.3569856      4.557097 
1 1 1 3   28 8  o 30.439  2.2972 229.804   33.343  0.0000    0.0000  229.804   33.343  ?       ?      30.439  2.2972 ?              ?        
1 1 1 3   28 9  o 18.551  2.2388 90.484    18.659  132.548   27.858  56.259    25.129  22.884  2.5529 14.218  3.6784 8.666654       4.477502 
1 1 1 3   28 10 o 23.190  1.9522 138.241   21.466  156.607   32.459  123.963   28.618  24.535  2.7744 21.846  2.7472 2.688534       3.904374 
1 1 1 3   28 11 o 8.5708  2.3117 11.395    14.230  33.029    21.776  -4.7285   18.798  10.725  3.6043 6.4168  2.8957 4.307838       4.623403 
1 1 1 3   29 0  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 3   29 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 3   29 2  o 30.910  2.0129 232.281   29.670  232.281   29.670  0.0000    0.0000  30.910  2.0129 ?       ?      ?              ?        
1 1 1 3   29 3  o 37.272  2.0880 338.852   37.111  338.852   37.111  0.0000    0.0000  37.272  2.0880 ?       ?      ?              ?        
1 1 1 3   29 4  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 3   29 5  o 42.687  2.1463 447.790   43.689  447.790   43.689  0.0000    0.0000  42.687  2.1463 ?       ?      ?              ?        
1 1 1 3   29 6  o 15.310  2.0558 59.652    14.147  68.348    23.014  54.369    17.937  16.118  3.1070 14.502  2.6929 1.616381       4.111567 
1 1 1 3   29 7  o 24.012  2.4060 163.225   24.457  193.801   31.359  115.757   39.073  27.807  2.3650 20.217  4.1907 7.589746       4.812017 
1 1 1 3   29 8  o 9.1213  2.3632 18.145    13.120  28.031    21.783  12.517    16.436  10.328  3.6009 7.9142  3.0614 2.414270       4.726382 
1 1 1 3   29 9  o 16.961  2.2449 79.516    17.424  74.496    26.886  83.151    22.878  16.099  3.5933 17.823  2.6920 -1.723436      4.489795 
1 1 1 3   29 10 o 6.3542  1.9956 -1.3406   12.065  -7.5084   19.349  2.5831    15.433  6.2593  2.8683 6.4491  2.7754 -0.1897597     3.991240 
1 1 1 3   30 0  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 3   30 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 3   30 2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 3   30 3  f 18.077  2.4074 81.425    20.752  81.425    20.752  0.0000    0.0000  18.077  2.4074 ?       ?      ?              ?        
1 1 1 3   30 4  o 39.943  3.0090 410.164   57.312  410.164   57.312  0.0000    0.0000  39.943  3.0090 ?       ?      ?              ?        
1 1 1 3   30 5  o 51.958  2.1273 672.242   52.706  672.242   52.706  0.0000    0.0000  51.958  2.1273 ?       ?      ?              ?        
1 1 1 3   30 6  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 3   30 7  o 20.593  1.8704 107.204   17.962  143.981   27.901  81.173    23.473  23.629  2.4762 17.556  2.8039 6.073067       3.740790 
1 1 1 3   30 8  o 13.168  2.6480 52.922    17.649  60.241    24.074  44.418    25.950  14.288  3.5493 12.048  3.9306 2.239821       5.295990 
1 1 1 3   31 0  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 3   31 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 3   31 2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 3   31 3  o 29.924  2.0836 224.182   29.731  224.182   29.731  0.0000    0.0000  29.924  2.0836 ?       ?      ?              ?        
1 1 1 3   31 4  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 3   31 5  o 23.009  2.3905 136.582   26.228  136.582   26.228  0.0000    0.0000  23.009  2.3905 ?       ?      ?              ?        
1 1 1 3   31 6  o 29.336  2.2963 222.958   32.122  222.958   32.122  0.0000    0.0000  29.336  2.2963 ?       ?      ?              ?        
1 1 1 3   32 0  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 3   32 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 3   32 2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 3   32 3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 4   0  0  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 4   0  1  f 393.154 5.8475 36966.09  1094.89 36057.10  1528.33 37924.45  1569.29 388.185 8.2650 398.122 8.2742 -0.000000      0.000000 
1 1 1 4   0  2  f 63.625  2.0870 971.463   62.994  944.810   88.278  999.115   89.919  62.729  2.9664 64.522  2.9364 -0.000000      0.000000 
1 1 1 4   0  3  o 239.429 3.8369 13700.89  437.413 13276.12  610.235 14149.76  627.309 235.607 5.4381 243.251 5.4142 -0.000000      0.000000 
1 1 1 4   0  4  o 103.284 2.3564 2552.77   115.741 2465.10   163.132 2641.64   164.238 101.488 3.3794 105.081 3.2850 -0.000000      0.000000 
1 1 1 4   0  5  o 193.821 3.2871 8978.80   303.405 9009.18   429.957 8948.66   428.207 194.148 4.6502 193.494 4.6470 -0.000000      0.000000 
1 1 1 4   0  6  o 173.919 3.0684 7228.98   254.100 7137.23   358.152 7321.98   360.565 172.804 4.3527 175.033 4.3259 -0.000000      0.000000 
1 1 1 4   0  7  o 180.800 3.1533 7811.76   271.478 7870.41   386.094 7754.40   381.797 181.472 4.4678 180.128 4.4511 -0.000000      0.000000 
1 1 1 4   0  8  o 180.091 4.4757 7751.74   383.824 7751.74   383.824 0.0000    0.0000  180.091 4.4757 180.091 4.4757 -0.000000      0.000000 
1 1 1 4   0  9  o 105.203 2.4808 2642.90   123.991 2810.65   180.139 2491.87   170.923 108.380 3.4938 102.026 3.5228 -0.000000      0.000000 
1 1 1 4   0  10 o 259.781 4.1223 16145.65  510.057 15982.67  719.831 16310.00  722.838 258.460 5.8473 261.102 5.8121 -0.000000      0.000000 
1 1 1 4   0  11 o 120.439 2.6171 3470.80   149.917 3535.05   215.899 3410.98   208.331 121.513 3.7340 119.365 3.6680 -0.000000      0.000000 
1 1 1 4   0  12 o 73.981  2.4384 1312.48   85.389  1355.56   125.979 1275.88   116.136 75.094  3.5360 72.869  3.3585 -0.000000      0.000000 
1 1 1 4   0  13 o 78.999  3.4069 1499.07   127.796 0.0000    0.0000  1499.07   127.796 78.999  3.4069 78.999  3.4069 -0.000000      0.000000 
1 1 1 4   0  14 o 22.599  5.2004 156.358   48.383  153.851   82.131  157.691   59.876  21.621  8.3776 23.576  6.1638 -0.000000      0.000000 
1 1 1 4   0  15 o 129.363 2.7874 4026.74   171.045 3649.15   240.956 4410.27   242.844 123.180 4.1126 135.546 3.7637 -0.000000      0.000000 
1 1 1 4   0  16 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 4   0  17 o 39.997  4.3891 399.026   81.144  0.0000    0.0000  399.026   81.144  39.997  4.3891 39.997  4.3891 -0.000000      0.000000 
1 1 1 4   0  18 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 4   0  19 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 4   0  20 o 50.448  2.4913 617.419   59.598  0.0000    0.0000  617.419   59.598  50.448  2.4913 50.448  2.4913 -0.000000      0.000000 
1 1 1 4   0  21 o 9.0678  5.0714 29.351    32.841  0.0000    0.0000  29.351    32.841  9.0678  5.0714 9.0678  5.0714 -0.000000      0.000000 
1 1 1 4   0  22 o 13.262  5.7100 66.121    37.069  0.0000    0.0000  66.121    37.069  13.262  5.7100 13.262  5.7100 -0.000000      0.000000 
1 1 1 4   0  23 o 5.8291  3.8970 -4.0664   29.868  0.0000    0.0000  -4.0664   29.868  5.8291  3.8970 5.8291  3.8970 -0.000000      0.000000 
1 1 1 4   1  0  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 4   1  1  o 395.345 4.1465 37350.74  781.692 37368.02  1105.73 37333.48  1105.23 395.436 5.8640 395.254 5.8640 0.1827393      8.292926 
1 1 1 4   1  2  o 102.908 1.6486 2526.05   80.899  2496.51   114.065 2555.95   114.754 102.302 2.3382 103.513 2.3248 -1.210899      3.297278 
1 1 1 4   1  3  o 90.022  1.5818 1933.15   67.901  1923.09   95.802  1943.31   96.253  89.787  2.2376 90.258  2.2364 -0.4708862     3.163580 
1 1 1 4   1  4  o 79.503  1.5421 1507.62   58.464  1501.76   82.597  1513.50   82.763  79.348  2.1830 79.657  2.1789 -0.3098068     3.084290 
1 1 1 4   1  5  o 120.876 1.7731 3484.94   102.196 3441.01   144.012 3529.50   145.047 120.108 2.5145 121.643 2.5006 -1.534874      3.546178 
1 1 1 4   1  6  o 239.088 2.7103 13640.85  308.993 13699.75  437.751 13582.37  436.218 239.603 3.8314 238.574 3.8344 1.028885       5.420524 
1 1 1 4   1  7  o 207.079 2.4401 10230.77  240.951 10189.25  340.238 10272.54  341.276 206.658 3.4526 207.501 3.4491 -0.8430481     4.880254 
1 1 1 4   1  8  o 125.036 2.5911 3729.69   154.446 3858.72   220.128 3604.59   216.750 127.167 3.6301 122.906 3.6983 4.260750       5.182221 
1 1 1 4   1  9  o 114.579 1.7834 3131.80   97.436  3170.71   137.804 3092.91   137.788 115.291 2.5066 113.867 2.5376 1.423912       3.566880 
1 1 1 4   1  10 o 299.935 3.2693 21501.62  467.583 21380.76  659.352 21623.90  663.189 299.087 4.6232 300.783 4.6238 -1.695709      6.538617 
1 1 1 4   1  11 o 72.405  1.7281 1250.96   59.610  1326.48   85.166  1178.44   83.463  74.548  2.3958 70.262  2.4911 4.285934       3.456218 
1 1 1 4   1  12 o 118.005 1.8490 3325.46   104.036 3257.46   146.190 3395.24   148.086 116.782 2.6252 119.228 2.6047 -2.445801      3.698093 
1 1 1 4   1  13 o 131.957 3.8213 4171.58   240.451 0.0000    0.0000  4171.58   240.451 ?       ?      131.957 3.8213 ?              ?        
1 1 1 4   1  14 o 29.432  2.6515 207.828   37.146  191.607   51.980  224.759   53.104  28.253  3.8582 30.611  3.6380 -2.358143      5.302908 
1 1 1 4   1  15 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 4   1  16 o 90.351  1.8310 1958.52   78.785  1832.22   110.774 2087.81   112.076 87.388  2.6583 93.315  2.5187 -5.926178      3.662044 
1 1 1 4   1  17 o 36.243  4.2888 319.901   74.120  0.0000    0.0000  319.901   74.120  ?       ?      36.243  4.2888 ?              ?        
1 1 1 4   1  18 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 4   1  19 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 4   1  20 o 22.881  2.5264 130.384   27.511  123.898   39.409  136.548   38.421  22.289  3.7079 23.473  3.4326 -1.184193      5.052896 
1 1 1 4   1  21 o 39.323  2.6667 382.769   50.004  382.769   50.004  0.0000    0.0000  39.323  2.6667 ?       ?      ?              ?        
1 1 1 4   1  22 o 17.016  2.8829 82.119    26.245  32.551    37.301  130.716   36.934  11.781  4.5966 22.251  3.4809 -10.47052      5.765855 
1 1 1 4   1  23 o 10.589  3.0385 27.804    23.974  24.830    33.864  30.792    33.944  10.346  4.2589 10.833  4.3349 -0.4873152     6.077002 
1 1 1 4   2  0  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 4   2  1  o 196.733 2.3413 9235.40   219.643 9282.98   311.302 9188.24   309.946 197.238 3.3099 196.229 3.3124 1.009216       4.682643 
1 1 1 4   2  2  f 214.223 2.4865 10953.63  253.993 10847.02  357.611 11062.15  360.812 213.171 3.5180 215.275 3.5148 -2.103790      4.972989 
1 1 1 4   2  3  o 217.497 2.5149 11292.86  260.826 11368.14  369.793 11218.33  367.941 218.218 3.5537 216.775 3.5595 1.443085       5.029806 
1 1 1 4   2  4  o 243.698 2.7428 14177.40  318.737 14177.64  450.764 14177.17  450.760 243.700 3.8789 243.696 3.8790 0.4028320E-02  5.485652 
1 1 1 4   2  5  o 87.614  1.5916 1830.01   66.457  1918.02   94.975  1745.58   93.025  89.677  2.2210 85.550  2.2803 4.126869       3.183187 
1 1 1 4   2  6  o 190.489 2.2978 8655.95   208.711 8786.72   296.742 8527.92   293.606 191.913 3.2426 189.065 3.2567 2.847900       4.595677 
1 1 1 4   2  7  o 171.118 2.1483 6984.04   175.279 7112.42   249.419 6858.78   246.374 172.672 3.0292 169.565 3.0470 3.107254       4.296556 
1 1 1 4   2  8  o 151.799 2.8425 5498.51   205.699 5679.30   292.902 5322.57   288.943 154.262 3.9818 149.336 4.0576 4.926132       5.684957 
1 1 1 4   2  9  o 174.126 3.0939 7234.50   256.889 0.0000    0.0000  7234.50   256.889 ?       ?      174.126 3.0939 ?              ?        
1 1 1 4   2  10 o 178.833 2.2323 7633.63   190.354 7731.70   270.622 7537.60   267.802 179.970 3.1534 177.696 3.1605 2.273834       4.464605 
1 1 1 4   2  11 o 81.411  1.7131 1581.72   66.491  1623.96   94.704  1540.66   93.375  82.483  2.4078 80.338  2.4374 2.144516       3.426158 
1 1 1 4   2  12 o 226.105 2.6352 12232.63  284.108 12101.54  399.923 12366.20  403.681 224.882 3.7294 227.329 3.7239 -2.446976      5.270311 
1 1 1 4   2  13 o 91.392  2.5317 2009.80   109.779 1853.11   159.045 2152.38   151.715 87.949  3.7923 94.835  3.3549 -6.885536      5.063330 
1 1 1 4   2  14 o 74.592  1.7692 1330.47   62.918  1300.19   88.797  1361.01   89.163  73.737  2.5254 75.446  2.4784 -1.709045      3.538338 
1 1 1 4   2  15 o 148.384 2.0647 5278.15   146.085 5347.70   207.827 5210.23   205.385 149.350 2.9182 147.417 2.9217 1.933212       4.129446 
1 1 1 4   2  16 f 110.058 1.8760 2906.55   98.426  2820.47   138.878 2993.43   139.514 108.411 2.6864 111.704 2.6192 -3.292610      3.751951 
1 1 1 4   2  17 o 31.990  4.8130 250.669   73.420  0.0000    0.0000  250.669   73.420  ?       ?      31.990  4.8130 ?              ?        
1 1 1 4   2  18 o 13.578  5.9252 -7.5040   72.362  0.0000    0.0000  -7.5040   72.362  ?       ?      13.578  5.9252 ?              ?        
1 1 1 4   2  19 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 4   2  20 o 23.095  2.5159 135.045   26.874  147.726   37.261  121.298   38.796  24.469  3.1934 21.720  3.8885 2.749035       5.031729 
1 1 1 4   2  21 o 22.584  2.5762 133.029   26.399  169.906   37.943  98.431    36.752  26.037  3.0560 19.131  4.1481 6.905552       5.152326 
1 1 1 4   2  22 o 32.405  3.5584 330.536   43.089  252.847   84.162  358.133   50.161  27.366  6.5389 37.445  2.8093 -10.07958      7.116782 
1 1 1 4   2  23 o 36.183  2.0464 351.291   35.257  334.385   50.112  367.863   49.614  35.190  2.9863 37.176  2.7988 -1.985180      4.092813 
1 1 1 4   3  0  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 4   3  1  o 93.168  1.5955 2070.26   70.876  2117.46   100.727 2023.98   99.748  94.220  2.2419 92.116  2.2708 2.103523       3.191080 
1 1 1 4   3  2  o 224.515 2.5752 12033.80  275.698 11958.81  388.694 12109.72  391.108 223.811 3.6420 225.219 3.6418 -1.407791      5.150419 
1 1 1 4   3  3  o 94.955  1.6102 2150.90   72.905  2178.89   103.211 2123.02   102.994 95.572  2.2647 94.339  2.2895 1.233749       3.220373 
1 1 1 4   3  4  o 303.316 3.2808 21971.01  474.529 21974.41  671.079 21967.61  671.092 303.340 4.6394 303.293 4.6402 0.4699707E-01  6.561688 
1 1 1 4   3  5  o 304.532 3.2938 22141.27  478.295 22335.51  679.071 21950.04  673.782 305.857 4.6560 303.206 4.6602 2.651154       6.587530 
1 1 1 4   3  6  f 197.846 2.3585 9338.47   222.504 9312.86   313.833 9364.35   315.511 197.573 3.3311 198.118 3.3397 -0.5450439     4.716987 
1 1 1 4   3  7  o 380.712 4.0106 34619.27  728.089 34649.75  1029.95 34588.84  1029.40 380.879 5.6708 380.544 5.6728 0.3352051      8.021152 
1 1 1 4   3  8  o 99.178  2.3847 2345.02   112.731 2256.75   157.057 2438.84   161.905 97.254  3.3866 101.102 3.3583 -3.848068      4.769431 
1 1 1 4   3  9  o 143.992 2.7851 4946.58   191.234 0.0000    0.0000  4946.58   191.234 ?       ?      143.992 2.7851 ?              ?        
1 1 1 4   3  10 o 139.656 1.9498 4654.08   129.835 4745.74   184.847 4564.83   182.406 141.014 2.7490 138.299 2.7659 2.714737       3.899626 
1 1 1 4   3  11 o 92.344  1.7286 2035.24   76.096  2106.14   108.421 1966.42   106.828 93.930  2.4206 90.759  2.4684 3.171242       3.457218 
1 1 1 4   3  12 o 97.735  1.7692 2281.00   82.446  2237.67   115.972 2325.28   117.231 96.795  2.5126 98.674  2.4915 -1.878166      3.538426 
1 1 1 4   3  13 o 213.084 3.5949 10922.50  365.267 10859.24  517.497 10985.31  515.639 212.460 5.1080 213.708 5.0599 -1.247604      7.189871 
1 1 1 4   3  14 o 79.531  1.7717 1512.67   67.186  1494.66   95.074  1530.64   94.956  79.056  2.5220 80.005  2.4890 -0.9492798     3.543373 
1 1 1 4   3  15 o 113.620 1.8743 3092.39   101.546 3119.16   143.937 3065.86   143.281 114.110 2.6452 113.129 2.6560 0.9812393      3.748566 
1 1 1 4   3  16 o 91.623  2.6004 2014.06   113.612 2014.06   113.612 0.0000    0.0000  91.623  2.6004 ?       ?      ?              ?        
1 1 1 4   3  17 o 90.939  3.5583 2001.77   154.301 0.0000    0.0000  2001.77   154.301 ?       ?      90.939  3.5583 ?              ?        
1 1 1 4   3  18 o 133.930 2.9441 4286.32   183.430 5849.02   281.989 3140.08   241.509 154.866 3.8185 112.994 4.4822 41.87133       5.888247 
1 1 1 4   3  19 f 32.389  2.1119 256.924   32.287  297.145   45.550  216.311   45.771  35.008  2.7286 29.771  3.2242 5.236925       4.223838 
1 1 1 4   3  20 o 24.905  3.4879 154.230   41.422  0.0000    0.0000  154.230   41.422  ?       ?      24.905  3.4879 ?              ?        
1 1 1 4   3  21 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 4   3  22 o 31.262  3.6904 309.347   42.497  252.583   87.171  327.043   48.672  26.824  6.8045 35.699  2.8592 -8.875154      7.380798 
1 1 1 4   3  23 o 23.988  2.5784 164.587   28.574  139.115   38.966  194.219   42.028  21.602  3.9276 26.375  3.3416 -4.773586      5.156772 
1 1 1 4   4  0  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 4   4  1  o 168.722 2.1150 6792.36   170.152 6701.18   239.430 6885.39   241.852 167.577 2.9963 169.866 2.9858 -2.288132      4.229969 
1 1 1 4   4  2  o 204.474 2.4044 9980.21   234.439 10002.21  331.620 9958.23   331.473 204.700 3.3974 204.249 3.4033 0.4508667      4.808832 
1 1 1 4   4  3  o 66.458  1.4893 1054.02   47.151  1109.92   66.788  998.481   66.575  68.216  2.0532 64.700  2.1579 3.516472       2.978592 
1 1 1 4   4  4  o 282.745 3.0928 19086.32  416.986 19240.64  591.882 18934.25  587.555 283.880 4.3724 281.610 4.3754 2.269562       6.185623 
1 1 1 4   4  5  o 451.123 4.6805 48651.93  1006.85 48450.54  1420.24 48855.41  1427.58 450.185 6.6159 452.060 6.6225 -1.875824      9.360984 
1 1 1 4   4  6  o 100.296 1.6672 2398.20   79.716  2324.77   111.615 2474.66   113.891 98.729  2.3708 101.863 2.3447 -3.133453      3.334443 
1 1 1 4   4  7  o 377.941 3.9844 34117.43  718.065 34169.18  1015.92 34065.76  1015.07 378.228 5.6328 377.655 5.6366 0.5732727      7.968708 
1 1 1 4   4  8  o 372.965 5.5799 33303.05  992.368 33168.94  1398.89 33438.90  1407.99 372.211 7.8816 373.719 7.9008 -1.507904      11.15985 
1 1 1 4   4  9  f 193.320 2.3404 8913.64   215.677 9234.81   309.071 8608.81   301.111 196.713 3.2949 189.927 3.3247 6.785889       4.680848 
1 1 1 4   4  10 o 253.744 2.8566 15384.30  345.617 15640.86  492.326 15135.01  485.301 255.830 4.0357 251.658 4.0441 4.172134       5.713275 
1 1 1 4   4  11 o 56.726  1.7621 768.248   47.662  758.711   67.222  777.890   67.589  56.372  2.5007 57.081  2.4832 -0.7085648     3.524160 
1 1 1 4   4  12 o 174.180 2.2147 7247.90   183.869 7540.26   263.786 6971.61   256.431 177.596 3.1148 170.764 3.1492 6.833038       4.429379 
1 1 1 4   4  13 o 135.212 2.7920 4386.88   179.774 4120.77   253.984 4654.07   254.495 131.077 4.0635 139.347 3.8300 -8.269791      5.583990 
1 1 1 4   4  14 o 111.552 2.2115 2955.76   112.001 3065.25   191.698 2899.01   138.005 113.028 3.5567 110.077 2.6292 2.950279       4.422983 
1 1 1 4   4  15 o 87.492  2.1373 1847.95   85.251  1797.98   142.305 1875.93   106.471 86.479  3.4508 88.505  2.5228 -2.025436      4.274673 
1 1 1 4   4  16 o 121.482 1.9403 3543.91   112.399 3520.70   158.520 3567.39   159.396 121.081 2.7455 121.882 2.7426 -0.8011398     3.880669 
1 1 1 4   4  17 o 68.036  3.6428 1121.74   118.184 0.0000    0.0000  1121.74   118.184 ?       ?      68.036  3.6428 ?              ?        
1 1 1 4   4  18 f 86.439  3.3604 1814.08   138.512 1814.08   138.512 0.0000    0.0000  86.439  3.3604 ?       ?      ?              ?        
1 1 1 4   4  19 o 48.674  1.7910 574.140   41.517  601.358   58.354  546.240   59.081  49.866  2.4541 47.482  2.6093 2.383869       3.582044 
1 1 1 4   4  20 o 36.094  1.9675 319.926   33.808  337.198   47.505  302.200   48.123  37.117  2.6840 35.071  2.8776 2.046680       3.935003 
1 1 1 4   4  21 o 43.488  1.8300 469.630   37.840  508.351   53.465  430.768   53.563  45.360  2.4718 41.616  2.6991 3.744385       3.659928 
1 1 1 4   4  22 o 18.252  4.5645 98.642    39.624  0.0000    0.0000  98.642    39.624  ?       ?      18.252  4.5645 ?              ?        
1 1 1 4   4  23 o 28.419  3.1479 223.018   42.659  223.018   42.659  0.0000    0.0000  28.419  3.1479 ?       ?      ?              ?        
1 1 1 4   5  0  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 4   5  1  o 188.695 2.2757 8498.16   204.763 8462.36   289.156 8534.17   290.003 188.296 3.2204 189.094 3.2162 -0.7975159     4.551366 
1 1 1 4   5  2  o 179.421 2.1990 7682.55   188.139 7686.93   265.833 7678.15   266.306 179.472 3.1062 179.369 3.1135 0.1029663      4.398010 
1 1 1 4   5  3  o 153.061 1.9944 5588.81   145.562 5538.79   204.861 5639.81   206.865 152.370 2.8195 153.753 2.8215 -1.383133      3.988827 
1 1 1 4   5  4  o 152.307 1.9895 5532.43   144.474 5415.36   202.724 5653.26   205.948 150.669 2.8216 153.944 2.8055 -3.274323      3.979015 
1 1 1 4   5  5  o 337.956 3.6041 27273.47  580.812 27295.61  821.383 27251.34  821.402 338.093 5.0948 337.819 5.0991 0.2746277      7.208151 
1 1 1 4   5  6  o 116.606 1.7634 3242.93   98.048  3228.10   138.251 3257.93   139.074 116.338 2.4921 116.874 2.4954 -0.5362320     3.526712 
1 1 1 4   5  7  o 159.801 2.0673 6091.08   157.527 6026.04   221.728 6157.37   223.840 158.939 2.9255 160.662 2.9217 -1.722778      4.134663 
1 1 1 4   5  8  o 118.438 2.5421 3348.17   143.545 3414.75   202.722 3281.22   203.284 119.620 3.5540 117.256 3.6357 2.364792       5.084198 
1 1 1 4   5  9  o 191.263 2.8291 8704.88   243.607 8827.96   422.142 8643.42   298.285 192.225 4.6054 190.301 3.2871 1.924240       5.658139 
1 1 1 4   5  10 o 260.336 2.9204 16188.96  362.383 16795.15  521.392 15622.49  504.023 265.047 4.1253 255.625 4.1349 9.422058       5.840868 
1 1 1 4   5  11 o 135.972 1.9369 4415.73   125.583 4379.98   177.209 4451.79   177.996 135.419 2.7443 136.525 2.7341 -1.106598      3.873809 
1 1 1 4   5  12 o 61.404  1.7667 900.674   51.701  862.787   72.810  939.206   73.428  60.099  2.5406 62.708  2.4556 -2.608974      3.533353 
1 1 1 4   5  13 o 97.987  2.5224 2298.33   117.736 2341.92   171.130 2259.15   162.233 98.860  3.6301 97.114  3.5033 1.746117       5.044873 
1 1 1 4   5  14 f 88.279  1.7831 1864.38   75.060  1846.07   106.050 1882.76   106.251 87.844  2.5317 88.715  2.5116 -0.8709793     3.566238 
1 1 1 4   5  15 o 73.935  1.8146 1310.00   63.957  1340.86   90.208  1278.81   90.693  74.816  2.5286 73.054  2.6034 1.762108       3.629264 
1 1 1 4   5  16 o 69.881  2.2115 1184.40   70.808  1208.38   89.131  1143.36   116.584 70.945  2.6347 68.817  3.5527 2.128685       4.423036 
1 1 1 4   5  17 o 58.600  3.7205 833.216   103.964 0.0000    0.0000  833.216   103.964 ?       ?      58.600  3.7205 ?              ?        
1 1 1 4   5  18 o 84.977  1.7483 1739.72   70.836  1772.75   100.227 1706.75   100.128 85.791  2.4500 84.163  2.4949 1.628052       3.496676 
1 1 1 4   5  19 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 4   5  20 f 48.213  1.7802 566.690   40.880  542.052   56.184  594.407   59.592  47.109  2.5011 49.316  2.5341 -2.207024      3.560447 
1 1 1 4   5  21 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 4   5  22 o 13.709  4.6258 55.527    35.869  0.0000    0.0000  55.527    35.869  ?       ?      13.709  4.6258 ?              ?        
1 1 1 4   5  23 o 13.593  3.0138 60.142    24.281  89.432    33.513  27.779    35.228  16.761  4.2012 10.424  4.3223 6.337280       6.027647 
1 1 1 4   6  0  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 4   6  1  o 143.822 1.9272 4929.09   132.063 5209.88   190.300 4668.23   183.422 147.769 2.7007 139.875 2.7500 7.894073       3.854356 
1 1 1 4   6  2  o 133.413 2.2503 4202.57   134.986 4380.48   236.079 4116.15   164.537 135.470 3.6545 131.355 2.6268 4.115662       4.500650 
1 1 1 4   6  3  o 280.567 3.7794 18928.00  478.479 18423.85  816.720 19191.47  590.412 277.611 6.1696 283.523 4.3670 -5.912323      7.558737 
1 1 1 4   6  4  o 404.923 4.2366 39170.87  817.942 38553.80  1146.84 39809.71  1166.91 401.679 5.9875 408.168 5.9954 -6.488861      8.473157 
1 1 1 4   6  5  o 275.191 3.0292 18074.18  397.503 18219.07  563.853 17931.02  560.470 276.288 4.2798 274.094 4.2882 2.193420       6.058461 
1 1 1 4   6  6  o 301.875 3.2720 21752.93  471.004 21705.20  664.883 21801.01  667.325 301.543 4.6240 302.207 4.6308 -0.6642761     6.544074 
1 1 1 4   6  7  o 166.764 2.6065 6691.59   195.809 6809.06   241.408 6465.67   334.777 168.946 2.9966 164.583 4.2657 4.362213       5.213000 
1 1 1 4   6  8  o 201.817 3.3959 9727.94   326.789 9661.75   459.243 9795.82   465.111 201.123 4.7885 202.511 4.8164 -1.388535      6.791748 
1 1 1 4   6  9  o 194.586 2.3576 9036.65   218.722 9255.31   311.933 8825.16   306.772 196.902 3.3222 192.270 3.3460 4.631744       4.715160 
1 1 1 4   6  10 o 257.935 2.8998 15906.00  356.603 16266.76  509.260 15558.92  499.508 260.805 4.0949 255.065 4.1069 5.739822       5.799515 
1 1 1 4   6  11 o 127.282 1.8870 3869.21   114.528 3821.69   161.236 3917.59   162.709 126.493 2.6731 128.071 2.6643 -1.578018      3.774085 
1 1 1 4   6  12 o 101.909 1.7701 2480.49   85.994  2567.93   122.453 2395.40   120.792 103.683 2.4767 100.135 2.5297 3.547691       3.540295 
1 1 1 4   6  13 o 121.784 2.3270 3537.70   127.024 3593.28   222.075 3510.67   154.858 122.401 3.8048 121.166 2.6802 1.235321       4.654044 
1 1 1 4   6  14 o 96.841  1.8025 2244.02   83.195  2341.18   118.444 2149.41   116.883 98.915  2.5111 94.767  2.5865 4.148087       3.604956 
1 1 1 4   6  15 o 105.390 1.8436 2661.58   92.615  2559.69   129.854 2767.08   132.129 103.331 2.6354 107.448 2.5788 -4.117073      3.687192 
1 1 1 4   6  16 o 57.765  2.2937 781.193   60.716  725.797   74.917  887.214   103.643 54.938  2.8598 60.593  3.5870 -5.654705      4.587492 
1 1 1 4   6  17 o 101.652 3.7662 2510.24   182.560 0.0000    0.0000  2510.24   182.560 ?       ?      101.652 3.7662 ?              ?        
1 1 1 4   6  18 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 4   6  19 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 4   6  20 f 69.789  1.7049 1189.44   56.730  1181.21   79.449  1198.00   81.030  69.554  2.3954 70.025  2.4267 -0.4707260     3.409815 
1 1 1 4   6  21 o 34.435  2.3241 298.358   36.884  284.279   46.157  323.230   61.350  33.601  2.8807 35.269  3.6479 -1.667889      4.648161 
1 1 1 4   6  22 o 11.375  5.2597 -4.2319   67.148  0.0000    0.0000  -4.2319   67.148  ?       ?      11.375  5.2597 ?              ?        
1 1 1 4   7  0  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 4   7  1  o 151.659 2.8081 5487.38   203.078 5487.38   203.078 0.0000    0.0000  151.659 2.8081 ?       ?      ?              ?        
1 1 1 4   7  2  o 373.212 3.9365 33281.39  700.552 33564.52  994.791 33002.86  986.718 374.787 5.5663 371.638 5.5679 3.149231       7.873067 
1 1 1 4   7  3  o 295.834 3.2128 20892.09  453.202 21146.67  644.325 20642.82  637.576 297.618 4.5401 294.050 4.5470 3.567566       6.425570 
1 1 1 4   7  4  o 294.381 3.2007 20686.71  449.293 20726.15  635.549 20647.29  635.244 294.661 4.5232 294.100 4.5296 0.5615845      6.401314 
1 1 1 4   7  5  o 275.826 3.7252 18269.44  463.375 17851.27  792.763 18486.45  571.089 273.344 6.0821 278.308 4.3032 -4.964172      7.450478 
1 1 1 4   7  6  o 94.935  2.0413 2178.30   87.100  2063.18   148.799 2238.30   107.427 92.993  3.3556 96.876  2.3255 -3.882469      4.082630 
1 1 1 4   7  7  o 57.364  2.3171 782.307   63.232  861.393   92.323  712.430   86.781  60.086  3.2222 54.643  3.3305 5.443153       4.634132 
1 1 1 4   7  8  o 218.673 3.6065 11408.30  375.727 12088.39  542.907 10783.15  520.517 224.922 5.0619 212.425 5.1386 12.49687       7.213068 
1 1 1 4   7  9  o 167.406 2.1430 6690.11   171.062 6777.23   242.346 6603.60   241.492 168.493 3.0163 166.319 3.0450 2.174393       4.285990 
1 1 1 4   7  10 o 129.100 1.8903 3979.76   116.368 3997.52   164.142 3961.81   165.001 129.391 2.6603 128.810 2.6863 0.5809937      3.780683 
1 1 1 4   7  11 o 120.143 1.8448 3447.76   105.687 3472.84   149.395 3422.64   149.532 120.581 2.5982 119.705 2.6196 0.8763885      3.689596 
1 1 1 4   7  12 o 136.453 1.9571 4450.37   127.338 4501.29   180.748 4400.18   179.425 137.229 2.7621 135.677 2.7733 1.551437       3.914151 
1 1 1 4   7  13 o 114.696 1.8569 3145.46   101.540 3236.53   144.692 3057.09   142.531 116.334 2.6083 113.058 2.6438 3.275635       3.713866 
1 1 1 4   7  14 o 61.091  1.8563 893.823   54.066  877.336   76.739  910.073   76.185  60.529  2.6587 61.654  2.5913 -1.125645      3.712664 
1 1 1 4   7  15 o 79.432  1.8189 1510.47   68.766  1646.18   99.204  1384.95   95.407  82.872  2.5104 75.992  2.6329 6.879578       3.637883 
1 1 1 4   7  16 o 115.660 2.3487 3208.18   121.978 3168.39   148.852 3289.51   212.823 114.806 2.7190 116.513 3.8306 -1.706993      4.697457 
1 1 1 4   7  17 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 4   7  18 o 44.210  2.7262 479.165   48.629  478.987   55.639  479.744   100.079 44.526  2.6205 43.894  4.7814 0.6318741      5.452459 
1 1 1 4   7  19 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 4   7  20 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 4   7  21 o 20.640  3.0045 117.605   28.539  112.194   38.993  123.846   41.881  20.153  4.1941 21.127  4.3034 -0.9737988     6.009083 
1 1 1 4   7  22 f 33.373  2.4365 304.528   38.094  295.582   58.714  311.032   50.060  32.514  3.7869 34.232  3.0667 -1.717602      4.872954 
1 1 1 4   8  0  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 4   8  1  o 236.539 2.6835 13343.42  302.566 12906.20  421.569 13807.90  434.511 232.545 3.8017 240.533 3.7883 -7.987213      5.366961 
1 1 1 4   8  2  o 498.271 5.1390 59392.15  1221.00 59057.23  1721.27 59731.38  1732.30 496.858 7.2650 499.684 7.2702 -2.826599      10.27793 
1 1 1 4   8  3  o 302.409 3.2740 21830.75  472.106 22038.02  670.426 21626.88  664.925 303.833 4.6274 300.986 4.6328 2.847961       6.547940 
1 1 1 4   8  4  o 297.298 3.2322 21098.30  458.211 21186.40  648.519 21010.48  647.498 297.918 4.5650 296.678 4.5769 1.240387       6.464327 
1 1 1 4   8  5  o 149.149 1.9770 5304.93   140.579 5456.85   200.352 5157.60   197.300 151.252 2.7779 147.046 2.8138 4.206467       3.953976 
1 1 1 4   8  6  o 138.748 1.9160 4588.40   126.672 4843.91   181.710 4346.85   176.679 142.504 2.6741 134.992 2.7447 7.511047       3.831961 
1 1 1 4   8  7  o 131.597 2.6609 4120.95   166.649 4498.77   242.673 3783.75   229.254 137.290 3.7068 125.904 3.8185 11.38616       5.321792 
1 1 1 4   8  8  o 209.093 3.4877 10450.69  347.729 10532.27  490.626 10368.34  492.908 209.916 4.9014 208.269 4.9632 1.646606       6.975462 
1 1 1 4   8  9  o 124.702 1.8595 3712.08   110.570 3742.73   156.011 3681.15   156.731 125.220 2.6128 124.184 2.6467 1.036217       3.719085 
1 1 1 4   8  10 o 173.605 2.1983 7200.95   181.962 7356.49   258.806 7048.90   255.886 175.460 3.0932 171.749 3.1244 3.711166       4.396615 
1 1 1 4   8  11 o 131.488 1.9196 4129.97   120.347 4075.77   168.719 4186.11   171.713 130.611 2.7090 132.366 2.7205 -1.754959      3.839217 
1 1 1 4   8  12 o 113.615 2.2622 3059.64   114.634 3007.28   138.788 3172.06   203.352 112.171 2.5947 115.058 3.7064 -2.886742      4.524347 
1 1 1 4   8  13 o 75.152  2.2192 1331.24   74.142  1294.19   89.288  1413.51   133.057 73.558  2.5456 76.747  3.6358 -3.188866      4.438303 
1 1 1 4   8  14 f 229.927 5.4720 12860.44  599.953 12860.44  599.953 0.0000    0.0000  229.927 5.4720 ?       ?      ?              ?        
1 1 1 4   8  15 o 90.259  2.6469 1944.34   113.200 2182.19   172.294 1763.68   150.157 95.041  3.8017 85.477  3.6840 9.564293       5.293817 
1 1 1 4   8  16 o 92.536  3.6042 2072.92   159.038 0.0000    0.0000  2072.92   159.038 ?       ?      92.536  3.6042 ?              ?        
1 1 1 4   8  17 o 52.926  4.1186 684.958   103.945 0.0000    0.0000  684.958   103.945 ?       ?      52.926  4.1186 ?              ?        
1 1 1 4   8  18 o 12.390  4.5345 31.858    34.972  0.0000    0.0000  31.858    34.972  ?       ?      12.390  4.5345 ?              ?        
1 1 1 4   8  19 o 15.640  6.0283 51.069    63.553  51.069    63.553  0.0000    0.0000  15.640  6.0283 ?       ?      ?              ?        
1 1 1 4   8  20 f 37.314  4.3741 363.922   77.829  363.922   77.829  0.0000    0.0000  37.314  4.3741 ?       ?      ?              ?        
1 1 1 4   8  21 o 23.214  2.7311 146.310   29.259  159.365   40.337  131.814   42.505  24.704  3.4241 21.723  4.2556 2.981684       5.462142 
1 1 1 4   8  22 o 26.918  2.4577 200.976   31.340  180.995   44.807  220.114   43.851  25.348  3.7069 28.487  3.2281 -3.139053      4.915479 
1 1 1 4   9  0  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 4   9  1  o 145.091 1.9382 5020.95   134.092 4950.12   188.589 5093.36   190.700 144.056 2.7454 146.126 2.7368 -2.069626      3.876479 
1 1 1 4   9  2  o 326.664 3.4993 25472.57  545.016 25041.64  763.866 25919.44  777.864 323.850 4.9464 329.477 4.9510 -5.626678      6.998566 
1 1 1 4   9  3  o 266.660 2.9488 16970.35  374.961 16922.77  529.023 17018.38  531.536 266.285 4.1663 267.036 4.1743 -0.7506714     5.897651 
1 1 1 4   9  4  o 280.204 3.0751 18739.36  410.876 18747.65  580.325 18731.02  581.810 280.266 4.3423 280.141 4.3554 0.1252136      6.150167 
1 1 1 4   9  5  o 215.725 2.5139 11085.82  258.370 11715.88  373.633 10508.44  357.671 221.590 3.5360 209.859 3.5742 11.73061       5.027719 
1 1 1 4   9  6  f 122.331 1.8074 3569.54   105.393 3705.32   149.827 3436.56   148.279 124.635 2.5210 120.028 2.5907 4.606537       3.614845 
1 1 1 4   9  7  o 116.239 3.5940 3225.09   199.210 3225.09   199.210 0.0000    0.0000  116.239 3.5940 ?       ?      ?              ?        
1 1 1 4   9  8  o 150.048 2.8424 5378.83   203.219 5670.92   289.647 5095.65   285.193 154.065 3.9426 146.030 4.0956 8.035065       5.684882 
1 1 1 4   9  9  o 131.476 1.8967 4124.85   118.878 4026.93   165.693 4228.73   170.655 129.870 2.6756 133.083 2.6892 -3.213226      3.793446 
1 1 1 4   9  10 o 198.120 2.3922 9385.51   225.989 9494.39   320.321 9277.61   318.878 199.266 3.3711 196.974 3.3950 2.291962       4.784348 
1 1 1 4   9  11 o 166.096 3.0337 6596.38   240.281 6596.38   240.281 0.0000    0.0000  166.096 3.0337 ?       ?      ?              ?        
1 1 1 4   9  12 f 160.523 2.1196 6165.14   162.236 6093.88   227.837 6238.44   231.070 159.583 2.9940 161.463 3.0012 -1.880295      4.239240 
1 1 1 4   9  13 o 21.749  3.1207 117.359   32.661  48.753    44.681  196.079   47.862  14.917  5.1597 28.580  3.5119 -13.66315      6.241431 
1 1 1 4   9  14 o 135.765 2.4521 4371.16   148.458 4259.92   179.415 4612.73   264.380 133.269 2.8232 138.261 4.0100 -4.991547      4.904179 
1 1 1 4   9  15 o 61.652  2.1906 900.030   62.403  857.632   78.239  974.161   103.455 59.752  2.7459 63.553  3.4138 -3.800957      4.381107 
1 1 1 4   9  16 o 69.370  2.2631 1160.69   70.968  1157.57   87.412  1166.72   121.555 69.374  2.6423 69.366  3.6749 0.8018494E-02  4.526211 
1 1 1 4   9  17 o 48.274  1.8164 561.451   41.806  549.342   58.541  574.055   59.723  47.743  2.5714 48.806  2.5662 -1.063107      3.632849 
1 1 1 4   9  18 o 45.172  1.8195 494.158   39.184  506.706   55.451  481.643   55.378  45.754  2.5416 44.591  2.6044 1.162582       3.639008 
1 1 1 4   9  19 o 81.548  1.7388 1620.70   67.494  1742.53   95.968  1501.45   94.942  84.639  2.3778 78.458  2.5377 6.180717       3.477614 
1 1 1 4   9  20 o 12.174  3.1028 35.522    23.074  38.576    32.204  32.300    33.077  12.467  4.3765 11.881  4.3995 0.5860615      6.205587 
1 1 1 4   9  21 o 22.762  2.7107 141.764   28.557  157.463   40.168  125.720   40.608  24.413  3.4504 21.112  4.1816 3.301828       5.421366 
1 1 1 4   9  22 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 4   10 0  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 4   10 1  o 92.742  2.2604 2051.30   99.962  2051.30   99.962  0.0000    0.0000  92.742  2.2604 ?       ?      ?              ?        
1 1 1 4   10 2  o 145.140 2.3429 4864.92   151.458 4598.86   181.666 5471.42   274.285 138.854 2.7437 151.425 3.7986 -12.57159      4.685834 
1 1 1 4   10 3  o 108.192 1.6958 2792.04   87.481  2820.17   123.290 2763.51   124.147 108.741 2.3777 107.643 2.4186 1.098488       3.391632 
1 1 1 4   10 4  o 300.730 3.2635 21588.75  467.979 21821.42  664.407 21359.66  659.268 302.339 4.6085 299.122 4.6220 3.217072       6.526971 
1 1 1 4   10 5  o 174.775 2.1743 7285.95   181.175 7494.85   258.236 7083.44   254.251 177.243 3.0554 172.308 3.0944 4.934784       4.348642 
1 1 1 4   10 6  f 218.275 2.5384 11370.00  264.183 11575.69  375.799 11169.03  371.461 220.228 3.5785 216.323 3.6010 3.904343       5.076738 
1 1 1 4   10 7  o 301.934 4.6547 21815.35  669.779 22712.15  966.453 20986.58  929.073 307.898 6.5825 295.970 6.5829 11.92743       9.309389 
1 1 1 4   10 8  o 183.733 3.2033 8066.99   280.467 7812.03   388.231 8345.30   405.622 180.704 4.5055 186.763 4.5546 -6.058899      6.406533 
1 1 1 4   10 9  o 93.777  2.3985 2099.53   107.256 2099.53   107.256 0.0000    0.0000  93.777  2.3985 ?       ?      ?              ?        
1 1 1 4   10 10 f 105.303 1.7693 2648.55   88.820  2727.13   125.962 2570.84   125.263 106.859 2.4720 103.747 2.5320 3.111465       3.538620 
1 1 1 4   10 11 o 221.874 2.5995 11791.49  275.014 11945.00  390.302 11640.12  387.568 223.311 3.6653 220.437 3.6871 2.874405       5.198932 
1 1 1 4   10 12 o 99.325  1.7778 2359.61   84.179  2414.33   118.724 2304.28   119.373 100.488 2.4777 98.162  2.5502 2.325241       3.555633 
1 1 1 4   10 13 o 61.946  1.7900 917.265   52.821  861.499   73.329  977.407   76.151  59.988  2.5634 63.903  2.4990 -3.914642      3.580009 
1 1 1 4   10 14 o 63.553  2.3915 939.987   66.724  893.086   79.171  1054.98   123.966 61.014  2.7212 66.093  3.9334 -5.078632      4.782906 
1 1 1 4   10 15 o 54.565  2.1092 714.668   46.812  712.788   53.659  720.658   95.768  54.551  2.0628 54.578  3.6797 -0.2724457E-01 4.218476 
1 1 1 4   10 16 o 90.244  2.2213 1970.92   90.930  1978.35   112.611 1957.00   154.145 90.675  2.6044 89.813  3.5992 0.8618469      4.442660 
1 1 1 4   10 17 f 31.688  3.3966 291.373   39.894  184.736   77.673  329.585   46.496  26.429  6.2596 36.948  2.6390 -10.51857      6.793200 
1 1 1 4   10 18 o 44.695  1.8379 484.589   39.160  501.031   55.983  468.835   54.798  45.442  2.5836 43.948  2.6148 1.493526       3.675896 
1 1 1 4   10 19 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 4   10 20 f 12.282  3.0498 35.045    22.772  18.944    30.608  55.005    34.080  10.360  4.1260 14.204  4.4924 -3.844482      6.099662 
1 1 1 4   10 21 o 23.878  2.4078 152.362   27.353  158.554   38.074  145.758   39.321  24.485  3.2609 23.270  3.5436 1.215052       4.815667 
1 1 1 4   10 22 o 21.384  2.6344 134.418   26.147  150.840   37.547  118.956   36.434  23.044  3.4169 19.723  4.0105 3.320700       5.268706 
1 1 1 4   11 0  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 4   11 1  o 213.119 2.4826 10833.13  252.251 10598.83  353.215 11077.01  360.365 210.768 3.5144 215.470 3.5073 -4.702347      4.965113 
1 1 1 4   11 2  o 366.904 3.8800 32129.72  678.620 31256.41  945.441 33057.83  974.652 361.765 5.4806 372.042 5.4938 -10.27737      7.760086 
1 1 1 4   11 3  o 284.375 3.1142 19292.77  422.174 19889.37  605.055 18726.76  589.343 288.658 4.3957 280.093 4.4125 8.564789       6.228364 
1 1 1 4   11 4  o 228.624 2.6207 12470.75  285.663 12777.97  407.334 12173.42  400.723 231.395 3.6916 225.853 3.7208 5.541840       5.241398 
1 1 1 4   11 5  o 166.276 2.1199 6578.92   167.792 7150.37   243.870 6065.22   231.221 173.116 2.9542 159.436 3.0413 13.67970       4.239899 
1 1 1 4   11 6  o 290.299 3.1781 20119.95  439.782 20819.04  631.312 19460.86  612.984 295.196 4.4849 285.402 4.5041 9.793793       6.356214 
1 1 1 4   11 7  o 192.043 3.2911 8801.01   300.992 8235.75   415.146 9427.45   437.032 185.552 4.6920 198.533 4.6163 -12.98151      6.582175 
1 1 1 4   11 8  o 124.803 2.5901 3721.31   154.086 3622.67   214.386 3826.72   221.616 123.095 3.6524 126.512 3.6736 -3.417252      5.180236 
1 1 1 4   11 9  o 106.632 2.1355 2727.90   102.514 2749.84   126.002 2684.93   176.312 107.310 2.4624 105.953 3.4897 1.357094       4.270982 
1 1 1 4   11 10 o 149.588 2.4558 5310.73   165.028 5225.10   201.215 5486.70   288.440 147.851 2.8540 151.325 3.9973 -3.473358      4.911569 
1 1 1 4   11 11 o 163.728 2.6150 6443.28   192.805 6479.40   236.940 6372.51   331.710 164.555 3.0196 162.901 4.2702 1.654510       5.229994 
1 1 1 4   11 12 o 80.352  2.0774 1540.51   75.627  1527.64   93.209  1565.29   129.378 79.919  2.4458 80.786  3.3585 -0.8664627     4.154711 
1 1 1 4   11 13 o 178.009 2.2709 7609.93   192.760 7593.90   271.833 7626.15   273.382 177.823 3.2058 178.195 3.2173 -0.3725281     4.541818 
1 1 1 4   11 14 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 4   11 15 o 75.760  2.1645 1363.16   75.037  1313.49   93.009  1455.76   126.995 73.919  2.6387 77.601  3.4319 -3.681755      4.329056 
1 1 1 4   11 16 o 113.097 2.3448 3129.88   120.056 3200.89   149.140 2999.14   202.355 115.238 2.7140 110.956 3.8245 4.281410       4.689691 
1 1 1 4   11 17 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 4   11 18 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 4   11 19 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 4   11 20 o 25.199  2.3389 163.024   28.062  154.346   38.432  172.936   41.072  24.492  3.2906 25.906  3.3248 -1.413279      4.677891 
1 1 1 4   11 21 o 12.497  3.2284 45.218    25.069  47.189    35.176  43.183    35.737  12.684  4.5614 12.309  4.5699 0.3755627      6.456811 
1 1 1 4   12 0  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 4   12 1  o 186.950 3.2033 8338.10   285.567 8338.10   285.567 0.0000    0.0000  186.950 3.2033 ?       ?      ?              ?        
1 1 1 4   12 2  o 330.726 3.5395 26108.11  558.080 25503.83  779.402 26743.90  799.467 326.801 5.0015 334.651 5.0099 -7.849854      7.079078 
1 1 1 4   12 3  f 125.197 1.8106 3739.21   108.076 3828.08   153.027 3650.77   152.657 126.682 2.5332 123.712 2.5878 2.969742       3.621271 
1 1 1 4   12 4  o 376.855 3.9820 33930.87  715.400 34838.74  1024.87 33068.10  999.083 381.769 5.6297 371.941 5.6331 9.828522       7.963994 
1 1 1 4   12 5  o 344.269 5.1861 28334.46  851.377 28334.46  851.377 0.0000    0.0000  344.269 5.1861 ?       ?      ?              ?        
1 1 1 4   12 6  o 195.643 2.3508 9138.83   219.296 9032.75   307.888 9248.07   312.426 194.491 3.3198 196.795 3.3293 -2.303619      4.701621 
1 1 1 4   12 7  o 189.041 3.2586 8553.69   293.712 8688.63   418.752 8423.01   412.073 190.508 4.6096 187.574 4.6070 2.934250       6.517129 
1 1 1 4   12 8  f 116.782 3.5293 3261.53   196.536 3261.53   196.536 0.0000    0.0000  116.782 3.5293 ?       ?      ?              ?        
1 1 1 4   12 9  o 69.968  1.6652 1169.50   55.534  1189.64   77.866  1148.65   79.224  70.583  2.3135 69.352  2.3956 1.230469       3.330340 
1 1 1 4   12 10 o 130.552 1.9076 4073.15   118.742 4014.18   166.269 4134.54   169.635 129.589 2.6907 131.516 2.7049 -1.926636      3.815279 
1 1 1 4   12 11 o 113.676 1.8295 3090.51   99.170  3113.30   140.151 3067.67   140.343 114.097 2.5760 113.255 2.5987 0.8422623      3.659074 
1 1 1 4   12 12 o 90.262  2.1125 1956.22   86.448  1963.34   106.948 1942.79   146.834 90.576  2.4762 89.948  3.4234 0.6279526      4.225031 
1 1 1 4   12 13 o 100.970 1.8271 2443.93   87.961  2449.50   123.613 2438.22   125.195 101.091 2.5643 100.850 2.6033 0.2413177      3.654174 
1 1 1 4   12 14 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 4   12 15 o 57.813  2.3132 809.470   61.318  813.793   76.968  801.959   101.451 58.135  2.7764 57.492  3.7006 0.6432343      4.626323 
1 1 1 4   12 16 o 75.954  3.5799 1404.79   129.658 0.0000    0.0000  1404.79   129.658 ?       ?      75.954  3.5799 ?              ?        
1 1 1 4   12 17 o 47.921  2.5067 555.610   57.281  0.0000    0.0000  555.610   57.281  ?       ?      47.921  2.5067 ?              ?        
1 1 1 4   12 18 o 11.683  3.0184 29.086    22.263  37.885    30.310  18.778    32.806  12.534  4.2522 10.833  4.2851 1.700613       6.036833 
1 1 1 4   12 19 o 34.171  2.7282 289.563   44.455  289.563   44.455  0.0000    0.0000  34.171  2.7282 ?       ?      ?              ?        
1 1 1 4   12 20 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 4   12 21 o 31.301  2.2116 264.497   33.002  264.948   46.204  264.027   47.155  31.374  3.0883 31.228  3.1666 0.1460438      4.423282 
1 1 1 4   13 0  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 4   13 1  o 377.058 3.9767 33966.18  714.946 33422.68  1002.72 34528.21  1019.66 373.991 5.6226 380.125 5.6253 -6.134613      7.953490 
1 1 1 4   13 2  o 429.514 4.4806 44103.30  917.504 45150.32  1313.34 43105.19  1282.31 434.491 6.3389 424.537 6.3342 9.953369       8.961288 
1 1 1 4   13 3  o 254.305 2.8489 15436.52  345.419 15796.99  492.622 15087.87  484.473 257.226 4.0162 251.384 4.0416 5.841766       5.697743 
1 1 1 4   13 4  o 99.637  2.3649 2368.37   112.360 0.0000    0.0000  2368.37   112.360 ?       ?      99.637  2.3649 ?              ?        
1 1 1 4   13 5  o 294.097 3.2130 20680.05  450.564 20961.96  640.672 20404.18  633.770 296.081 4.5378 292.113 4.5499 3.967987       6.425955 
1 1 1 4   13 6  o 186.725 3.2169 8329.15   286.436 8329.15   286.436 0.0000    0.0000  186.725 3.2169 ?       ?      ?              ?        
1 1 1 4   13 7  o 147.622 2.4714 5280.36   164.701 4989.60   278.584 5436.60   204.212 144.384 4.0463 150.860 2.8387 -6.476318      4.942744 
1 1 1 4   13 8  o 138.643 1.9360 4587.88   127.923 4396.46   177.949 4792.60   184.025 135.652 2.7510 141.634 2.7247 -5.982544      3.871967 
1 1 1 4   13 9  o 139.433 1.9501 4645.91   129.641 4581.62   181.607 4712.72   185.124 138.451 2.7508 140.416 2.7648 -1.965134      3.900120 
1 1 1 4   13 10 o 63.709  1.7034 969.946   51.743  964.286   72.478  975.829   73.893  63.520  2.3928 63.897  2.4252 -0.3769913     3.406900 
1 1 1 4   13 11 o 115.656 1.8437 3201.02   101.678 3205.31   143.381 3196.68   144.212 115.736 2.5980 115.577 2.6167 0.1589966      3.687366 
1 1 1 4   13 12 o 116.282 2.6374 3257.54   146.099 3209.38   210.408 3302.38   203.021 115.423 3.8229 117.141 3.6345 -1.718208      5.274861 
1 1 1 4   13 13 o 178.026 2.6196 7653.72   192.513 7655.45   222.441 7648.56   384.276 178.627 2.6115 177.426 4.5420 1.200836       5.239203 
1 1 1 4   13 14 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 4   13 15 o 82.702  2.2363 1691.59   83.569  1783.78   104.566 1528.60   139.036 86.097  2.5469 79.307  3.6765 6.790039       4.472514 
1 1 1 4   13 16 o 54.063  2.2181 704.033   52.187  695.545   62.064  724.517   96.418  53.712  2.4232 54.414  3.7159 -0.7019844     4.436202 
1 1 1 4   13 17 o 47.518  2.4900 547.526   56.420  0.0000    0.0000  547.526   56.420  ?       ?      47.518  2.4900 ?              ?        
1 1 1 4   13 18 o 73.474  1.6900 1317.35   59.184  1318.03   82.495  1316.64   84.956  73.519  2.3531 73.429  2.4263 0.9011841E-01  3.379966 
1 1 1 4   13 19 o 32.760  2.2194 252.002   33.361  197.079   41.048  358.867   57.257  27.921  3.0830 37.599  3.1935 -9.678247      4.438852 
1 1 1 4   13 20 f 27.430  2.2072 197.031   28.808  199.751   39.698  194.005   41.869  27.720  3.0033 27.139  3.2353 0.5813580      4.414383 
1 1 1 4   13 21 o 13.631  3.0717 62.172    30.488  -29.6273  54.562  103.846   36.763  9.1269  4.3741 18.135  4.3139 -9.008158      6.143474 
1 1 1 4   14 0  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 4   14 1  o 342.651 5.1670 28057.53  844.254 28057.53  844.254 0.0000    0.0000  342.651 5.1670 ?       ?      ?              ?        
1 1 1 4   14 2  o 216.721 2.5234 11208.25  260.713 11545.24  372.396 10884.29  365.120 219.916 3.5511 213.525 3.5860 6.390289       5.046741 
1 1 1 4   14 3  o 240.393 2.7247 13801.93  312.321 13980.65  443.582 13626.22  439.819 241.937 3.8449 238.848 3.8616 3.088272       5.449380 
1 1 1 4   14 4  o 117.667 1.7715 3301.65   99.360  3198.83   138.266 3411.44   142.879 115.774 2.5045 119.559 2.5061 -3.785393      3.543057 
1 1 1 4   14 5  o 215.397 2.5149 11079.45  258.197 10723.97  359.087 11459.98  371.521 211.823 3.5550 218.971 3.5581 -7.147919      5.029743 
1 1 1 4   14 6  o 71.620  2.2518 1224.44   76.902  1224.44   76.902  0.0000    0.0000  71.620  2.2518 ?       ?      ?              ?        
1 1 1 4   14 7  o 157.954 2.5464 5984.69   180.978 5922.73   311.983 6016.11   222.181 157.245 4.1608 158.664 2.9366 -1.419464      5.092712 
1 1 1 4   14 8  o 115.121 1.7924 3163.94   98.350  3034.61   137.194 3300.66   141.064 112.701 2.5528 117.541 2.5168 -4.840004      3.584843 
1 1 1 4   14 9  o 122.851 2.6046 3607.88   152.582 3607.88   152.582 0.0000    0.0000  122.851 2.6046 ?       ?      ?              ?        
1 1 1 4   14 10 o 56.112  1.7487 753.083   46.570  659.602   64.873  852.481   66.894  52.510  2.5908 59.713  2.3493 -7.203407      3.497365 
1 1 1 4   14 11 o 95.950  1.7561 2203.65   80.344  2196.85   112.969 2210.61   114.289 95.802  2.4729 96.098  2.4941 -0.2963867     3.512191 
1 1 1 4   14 12 o 69.563  2.5343 1182.14   82.772  1045.04   123.674 1293.38   111.401 65.781  3.9427 73.344  3.1853 -7.562424      5.068598 
1 1 1 4   14 13 o 42.740  2.3410 479.432   39.771  518.671   46.263  368.307   77.854  46.535  2.0848 38.946  4.1922 7.589462       4.681974 
1 1 1 4   14 14 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 4   14 15 o 63.342  2.3273 1003.25   67.236  1098.39   86.189  855.332   107.466 67.482  2.6785 59.202  3.8067 8.279278       4.654597 
1 1 1 4   14 16 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 4   14 17 o 23.057  3.5473 131.937   39.000  0.0000    0.0000  131.937   39.000  ?       ?      23.057  3.5473 ?              ?        
1 1 1 4   14 18 o 38.257  1.8518 361.372   33.687  372.413   46.419  349.087   48.964  38.930  2.5005 37.583  2.7321 1.346962       3.703611 
1 1 1 4   14 19 o 29.850  2.5317 239.025   33.632  253.662   41.810  212.190   56.612  31.713  2.7648 27.987  4.2420 3.726032       5.063451 
1 1 1 4   14 20 o 30.784  2.1025 249.512   30.753  247.836   41.773  251.494   45.441  30.795  2.8447 30.773  3.0967 0.2223587E-01  4.205013 
1 1 1 4   15 0  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 4   15 1  o 358.774 5.3885 30802.09  921.874 30802.09  921.874 0.0000    0.0000  358.774 5.3885 ?       ?      ?              ?        
1 1 1 4   15 2  o 290.191 3.1788 20137.56  439.875 20193.52  621.901 20081.54  622.255 290.595 4.4880 289.786 4.5031 0.8096924      6.357646 
1 1 1 4   15 3  o 214.922 2.5098 11037.56  257.214 11063.36  363.016 11011.55  364.498 215.176 3.5379 214.669 3.5608 0.5073853      5.019579 
1 1 1 4   15 4  o 73.071  1.5745 1275.83   54.797  1327.86   76.816  1221.92   78.193  74.592  2.1596 71.550  2.2918 3.041771       3.149013 
1 1 1 4   15 5  f 196.159 2.3556 9198.56   220.327 9168.84   310.120 9228.85   313.081 195.841 3.3208 196.477 3.3417 -0.6365204     4.711109 
1 1 1 4   15 6  o 115.442 2.5000 3182.84   137.622 3182.84   137.622 0.0000    0.0000  115.442 2.5000 ?       ?      ?              ?        
1 1 1 4   15 7  o 162.012 2.0995 6274.38   162.182 6193.53   227.545 6357.87   231.219 160.952 2.9648 163.072 2.9735 -2.119995      4.198949 
1 1 1 4   15 8  o 77.745  1.6647 1444.21   61.711  1453.73   86.870  1434.51   87.680  78.005  2.3354 77.485  2.3730 0.5199966      3.329493 
1 1 1 4   15 9  o 106.885 1.7694 2731.69   90.181  2705.33   126.977 2758.52   128.100 106.364 2.5035 107.405 2.5012 -1.040741      3.538834 
1 1 1 4   15 10 o 86.253  2.4099 1779.94   99.118  1779.94   99.118  0.0000    0.0000  86.253  2.4099 ?       ?      ?              ?        
1 1 1 4   15 11 o 68.010  1.7411 1108.35   56.442  1137.30   79.483  1078.90   80.163  68.912  2.4188 67.108  2.5051 1.803368       3.482221 
1 1 1 4   15 12 o 73.684  2.5133 1321.79   87.285  1218.95   130.639 1404.71   117.313 70.993  3.8590 76.376  3.2212 -5.382034      5.026684 
1 1 1 4   15 13 f 117.263 2.3285 3394.91   123.887 3589.22   155.831 3061.15   204.230 122.178 2.6747 112.348 3.8122 9.830605       4.656927 
1 1 1 4   15 14 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 4   15 15 o 39.880  2.6901 445.966   42.701  522.761   51.361  274.070   76.842  46.589  2.3119 33.170  4.8582 13.41931       5.380220 
1 1 1 4   15 16 o 34.757  1.8799 294.234   31.038  322.563   43.817  265.705   43.971  36.473  2.5194 33.040  2.7909 3.432896       3.759832 
1 1 1 4   15 17 o 30.357  2.0515 226.277   29.259  178.130   40.048  281.400   42.851  26.823  3.1311 33.891  2.6515 -7.068098      4.102947 
1 1 1 4   15 18 o 15.314  3.0022 63.503    22.622  58.484    30.510  69.631    33.714  14.686  4.1649 15.942  4.3251 -1.255404      6.004358 
1 1 1 4   15 19 o 14.525  2.8976 63.815    24.844  95.094    31.303  10.576    40.839  18.635  3.6533 10.416  4.4985 8.218961       5.795140 
1 1 1 4   15 20 o 17.025  2.9364 86.366    24.125  59.825    31.998  121.325   36.724  13.790  4.3522 20.260  3.9431 -6.470685      5.872738 
1 1 1 4   16 0  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 4   16 1  o 314.622 4.8061 23701.66  721.045 23701.66  721.045 0.0000    0.0000  314.622 4.8061 ?       ?      ?              ?        
1 1 1 4   16 2  o 65.467  2.1252 1022.81   66.344  1022.81   66.344  0.0000    0.0000  65.467  2.1252 ?       ?      ?              ?        
1 1 1 4   16 3  o 134.804 2.6825 4339.89   172.432 0.0000    0.0000  4339.89   172.432 ?       ?      134.804 2.6825 ?              ?        
1 1 1 4   16 4  o 47.972  2.2131 549.377   50.626  549.377   50.626  0.0000    0.0000  47.972  2.2131 ?       ?      ?              ?        
1 1 1 4   16 5  o 180.422 2.2295 7778.04   191.751 7568.92   267.311 7999.71   275.215 177.926 3.1506 182.918 3.1552 -4.992447      4.458930 
1 1 1 4   16 6  o 108.953 1.7477 2835.19   90.725  2997.52   129.467 2678.56   127.174 112.021 2.4237 105.885 2.5187 6.135513       3.495457 
1 1 1 4   16 7  o 42.400  1.7407 429.611   35.194  430.044   49.933  429.183   49.612  42.421  2.4685 42.379  2.4550 0.4199600E-01  3.481436 
1 1 1 4   16 8  o 39.790  1.8497 378.695   35.090  369.151   49.501  388.336   49.750  39.285  2.6424 40.296  2.5891 -1.010521      3.699465 
1 1 1 4   16 9  o 59.287  2.4587 840.963   69.511  0.0000    0.0000  840.963   69.511  ?       ?      59.287  2.4587 ?              ?        
1 1 1 4   16 10 o 97.102  1.7442 2257.98   80.756  2227.27   114.111 2288.79   114.301 96.438  2.4814 97.766  2.4518 -1.327919      3.488367 
1 1 1 4   16 11 o 63.213  1.9996 943.267   58.449  896.192   73.320  1025.34   96.810  61.134  2.5151 65.293  3.1094 -4.158413      3.999257 
1 1 1 4   16 12 o 87.114  2.5321 1827.93   104.566 1899.42   157.851 1772.03   139.586 88.571  3.7374 85.657  3.4174 2.914436       5.064289 
1 1 1 4   16 13 o 27.251  2.5085 170.221   29.191  159.031   33.882  202.452   57.501  25.696  2.7651 28.806  4.1861 -3.109732      5.016917 
1 1 1 4   16 14 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 4   16 15 o 78.100  3.4617 1494.08   128.922 0.0000    0.0000  1494.08   128.922 ?       ?      78.100  3.4617 ?              ?        
1 1 1 4   16 16 o 66.490  1.6694 1074.89   52.832  1137.75   74.248  1010.42   75.194  68.506  2.2729 64.474  2.4458 4.031433       3.338811 
1 1 1 4   16 17 o 10.025  2.7576 16.522    19.843  29.275    25.834  -1.8278   30.989  11.153  3.9196 8.8964  3.8799 2.256274       5.515174 
1 1 1 4   16 18 o 21.924  2.3869 123.756   24.916  118.345   34.116  129.941   36.476  21.430  3.3385 22.418  3.4122 -0.9879646     4.773771 
1 1 1 4   16 19 o 11.058  2.9790 30.710    22.893  43.177    28.102  6.1176    39.470  12.293  4.0943 9.8223  4.3284 2.471089       5.958070 
1 1 1 4   16 20 o 16.297  3.0518 87.095    24.118  91.648    31.942  81.059    36.783  17.202  3.9740 15.391  4.6326 1.811303       6.103590 
1 1 1 4   17 0  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 4   17 1  o 171.967 2.6516 7073.46   204.279 7071.01   249.355 7078.46   356.219 172.021 3.0399 171.912 4.3454 0.1088715      5.303135 
1 1 1 4   17 2  o 182.575 2.2385 7967.95   194.884 7985.62   274.946 7950.11   276.275 182.780 3.1545 182.370 3.1769 0.4101563      4.477053 
1 1 1 4   17 3  o 106.304 2.3850 2698.52   120.899 2698.52   120.899 0.0000    0.0000  106.304 2.3850 ?       ?      ?              ?        
1 1 1 4   17 4  o 144.499 2.7485 4989.52   189.382 4989.52   189.382 0.0000    0.0000  144.499 2.7485 ?       ?      ?              ?        
1 1 1 4   17 5  o 119.337 2.5661 3403.00   146.026 0.0000    0.0000  3403.00   146.026 ?       ?      119.337 2.5661 ?              ?        
1 1 1 4   17 6  o 55.164  1.6291 727.044   42.845  727.344   60.005  726.733   61.198  55.177  2.2806 55.151  2.3270 0.2547073E-01  3.258240 
1 1 1 4   17 7  o 171.207 3.0635 7019.37   250.106 7019.37   250.106 0.0000    0.0000  171.207 3.0635 ?       ?      ?              ?        
1 1 1 4   17 8  o 93.698  2.3940 2100.07   106.964 2100.07   106.964 0.0000    0.0000  93.698  2.3940 ?       ?      ?              ?        
1 1 1 4   17 9  o 41.607  4.1914 417.857   83.158  0.0000    0.0000  417.857   83.158  ?       ?      41.607  4.1914 ?              ?        
1 1 1 4   17 10 o 35.280  2.1760 312.947   31.199  326.956   36.210  272.577   61.466  36.963  2.0543 33.597  3.8367 3.366322       4.352038 
1 1 1 4   17 11 o 17.331  3.0390 84.442    25.215  102.732   29.597  36.028    48.154  20.659  3.0044 14.003  5.2834 6.656039       6.077916 
1 1 1 4   17 12 o 89.871  2.5419 1968.85   108.047 1844.96   160.208 2072.22   146.336 87.154  3.8549 92.588  3.3145 -5.434196      5.083899 
1 1 1 4   17 13 o 38.532  2.2860 370.769   36.733  383.750   43.080  336.195   70.308  39.962  2.2607 37.102  3.9740 2.859573       4.572020 
1 1 1 4   17 14 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 4   17 15 o 77.112  2.3877 1440.39   87.797  0.0000    0.0000  1440.39   87.797  ?       ?      77.112  2.3877 ?              ?        
1 1 1 4   17 16 o 29.980  2.0146 221.695   28.742  231.584   40.059  211.205   41.261  30.707  2.7358 29.252  2.9580 1.454390       4.029182 
1 1 1 4   17 17 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 4   17 18 o 24.576  2.3417 158.846   27.197  164.373   36.638  152.063   40.588  25.224  3.0461 23.927  3.5573 1.296253       4.683313 
1 1 1 4   17 19 o 20.063  3.0580 128.720   27.484  141.851   33.697  102.627   47.502  22.945  3.0798 17.180  5.2839 5.765097       6.115937 
1 1 1 4   18 0  o 126.109 3.6486 3805.62   219.411 3805.62   219.411 0.0000    0.0000  126.109 3.6486 ?       ?      ?              ?        
1 1 1 4   18 1  o 113.770 2.4783 3098.13   134.376 3212.07   189.872 2983.80   190.201 115.874 3.4363 111.666 3.5720 4.208344       4.956547 
1 1 1 4   18 2  o 73.297  2.1472 1282.70   75.048  1282.70   75.048  0.0000    0.0000  73.297  2.1472 ?       ?      ?              ?        
1 1 1 4   18 3  o 63.489  1.5565 956.055   46.940  852.810   63.668  1079.00   69.477  59.758  2.2343 67.220  2.1675 -7.462425      3.112919 
1 1 1 4   18 4  o 86.409  2.3388 1783.74   96.368  0.0000    0.0000  1783.74   96.368  ?       ?      86.409  2.3388 ?              ?        
1 1 1 4   18 5  o 98.912  2.3703 2338.12   111.796 2338.12   111.796 0.0000    0.0000  98.912  2.3703 ?       ?      ?              ?        
1 1 1 4   18 6  o 119.855 1.8192 3436.38   103.963 3454.08   146.253 3418.29   147.811 120.170 2.5523 119.540 2.5931 0.6304321      3.638415 
1 1 1 4   18 7  o 68.269  1.6315 1113.60   53.050  1039.59   73.882  1192.36   76.220  65.925  2.3502 70.612  2.2637 -4.686325      3.263073 
1 1 1 4   18 8  o 50.556  2.4089 611.895   58.074  611.895   58.074  0.0000    0.0000  50.556  2.4089 ?       ?      ?              ?        
1 1 1 4   18 9  o 69.882  2.1883 1169.13   72.921  1169.13   72.921  0.0000    0.0000  69.882  2.1883 ?       ?      ?              ?        
1 1 1 4   18 10 o 76.385  2.0202 1407.27   70.607  1418.77   88.428  1387.06   117.279 76.909  2.4112 75.862  3.2420 1.047173       4.040370 
1 1 1 4   18 11 o 55.307  2.1182 755.190   53.939  820.527   69.788  658.252   85.007  58.441  2.5043 52.173  3.4168 6.267429       4.236316 
1 1 1 4   18 12 o 36.403  2.4965 325.304   42.781  353.296   57.828  291.461   63.585  38.215  3.1734 34.591  3.8549 3.623703       4.993053 
1 1 1 4   18 13 o 60.147  2.1124 928.261   52.662  991.376   62.181  768.154   99.037  64.239  2.0299 56.054  3.7051 8.184216       4.224764 
1 1 1 4   18 14 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 4   18 15 o 36.522  1.8689 326.554   32.455  350.948   45.611  301.537   46.191  37.946  2.5207 35.098  2.7599 2.848396       3.737736 
1 1 1 4   18 16 o 40.951  2.5841 413.329   50.461  0.0000    0.0000  413.329   50.461  ?       ?      40.951  2.5841 ?              ?        
1 1 1 4   18 17 o 19.982  2.6917 108.036   24.705  104.007   35.064  112.008   34.813  19.548  3.8984 20.417  3.7126 -0.8687153     5.383416 
1 1 1 4   18 18 o 49.870  1.7962 636.429   42.675  644.574   59.366  627.720   61.389  50.285  2.4758 49.455  2.6031 0.8302650      3.592493 
1 1 1 4   18 19 o 28.603  2.8316 221.478   38.622  221.478   38.622  0.0000    0.0000  28.603  2.8316 ?       ?      ?              ?        
1 1 1 4   19 0  o 188.683 3.3038 8404.36   294.529 7112.58   389.974 10119.57  449.365 172.070 4.7528 205.296 4.5903 -33.22673      6.607534 
1 1 1 4   19 1  o 70.937  2.2205 1207.64   74.876  1281.42   104.176 1128.78   107.693 73.197  2.9846 68.676  3.2885 4.520454       4.440985 
1 1 1 4   19 2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 4   19 3  o 85.162  2.2392 1732.77   90.934  1732.77   90.934  0.0000    0.0000  85.162  2.2392 ?       ?      ?              ?        
1 1 1 4   19 4  o 169.726 2.1547 6898.08   174.376 6910.07   245.188 6885.81   248.046 169.880 3.0267 169.572 3.0676 0.3083191      4.309434 
1 1 1 4   19 5  o 70.721  2.2456 1195.68   75.730  1195.68   75.730  0.0000    0.0000  70.721  2.2456 ?       ?      ?              ?        
1 1 1 4   19 6  o 66.947  1.6282 1071.86   51.969  1059.22   72.688  1085.08   74.331  66.544  2.2907 67.349  2.3145 -0.8052444     3.256428 
1 1 1 4   19 7  o 31.778  1.9785 242.268   29.966  249.099   42.168  235.300   42.592  32.234  2.7434 31.321  2.8517 0.9124889      3.957094 
1 1 1 4   19 8  o 71.001  1.9291 1189.28   63.142  1133.60   78.891  1288.51   105.324 68.779  2.4054 73.223  3.0165 -4.443413      3.858130 
1 1 1 4   19 9  o 119.478 2.5369 3426.11   144.532 3426.11   144.532 0.0000    0.0000  119.478 2.5369 ?       ?      ?              ?        
1 1 1 4   19 10 o 70.495  1.8655 1188.08   55.638  1180.26   65.018  1209.47   107.534 70.199  1.9423 70.792  3.1855 -0.5931854     3.730985 
1 1 1 4   19 11 o 13.439  2.9791 25.916    22.741  -0.8564   27.445  84.556    40.618  8.6670  3.7148 18.212  4.6584 -9.545013      5.958207 
1 1 1 4   19 12 o 61.448  2.1003 958.539   56.703  1047.36   70.008  789.150   96.680  65.993  2.2247 56.903  3.5630 9.090412       4.200523 
1 1 1 4   19 13 o 60.728  2.1993 910.145   61.985  954.511   80.249  844.526   97.596  62.755  2.6817 58.700  3.4867 4.055084       4.398666 
1 1 1 4   19 14 o 88.112  3.5577 1924.83   149.479 0.0000    0.0000  1924.83   149.479 ?       ?      88.112  3.5577 ?              ?        
1 1 1 4   19 15 o 33.024  2.6957 268.409   42.451  0.0000    0.0000  268.409   42.451  ?       ?      33.024  2.6957 ?              ?        
1 1 1 4   19 16 o 20.270  2.5164 107.452   23.740  100.260   33.845  114.417   33.309  19.364  3.8011 21.177  3.2985 -1.813313      5.032723 
1 1 1 4   19 17 o 21.500  2.7031 129.190   26.499  155.680   36.695  100.320   38.307  24.422  3.1510 18.579  4.3931 5.842840       5.406239 
1 1 1 4   19 18 o 18.619  2.8546 104.058   24.526  105.698   33.126  102.068   36.487  19.027  3.7842 18.212  4.2749 0.8157139      5.709201 
1 1 1 4   20 0  o 131.427 2.6481 4139.57   165.779 4419.97   237.919 3874.96   231.123 135.763 3.6751 127.090 3.8137 8.673508       5.296289 
1 1 1 4   20 1  o 101.684 2.3977 2480.10   116.156 2573.21   163.240 2384.61   165.318 103.632 3.3033 99.736  3.4761 3.896255       4.795304 
1 1 1 4   20 2  o 160.667 2.9217 6180.22   223.843 6180.22   223.843 0.0000    0.0000  160.667 2.9217 ?       ?      ?              ?        
1 1 1 4   20 3  o 123.618 2.5477 3656.13   150.181 3656.13   150.181 0.0000    0.0000  123.618 2.5477 ?       ?      ?              ?        
1 1 1 4   20 4  o 72.739  2.2110 1265.20   76.689  1265.20   76.689  0.0000    0.0000  72.739  2.2110 ?       ?      ?              ?        
1 1 1 4   20 5  o 46.935  1.6728 528.725   37.293  547.503   51.108  507.342   54.539  47.838  2.2404 46.032  2.4846 1.805988       3.345566 
1 1 1 4   20 6  o 59.511  1.9215 845.611   52.410  836.099   65.454  862.604   87.491  59.093  2.3228 59.929  3.0616 -0.8360710     3.843028 
1 1 1 4   20 7  o 103.306 2.0069 2629.51   86.520  2705.46   101.268 2424.24   166.490 106.330 1.9973 100.282 3.4817 6.048149       4.013845 
1 1 1 4   20 8  o 34.310  2.1067 287.187   31.768  293.679   38.384  273.071   56.599  34.999  2.3000 33.622  3.5303 1.376732       4.213389 
1 1 1 4   20 9  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 4   20 10 o 30.931  2.4205 230.141   35.567  210.370   47.910  254.417   53.086  29.464  3.4099 32.398  3.4362 -2.934072      4.840961 
1 1 1 4   20 11 o 36.653  2.3943 326.131   41.527  323.030   55.306  330.139   62.877  36.495  3.1780 36.810  3.5821 -0.3151779     4.788639 
1 1 1 4   20 12 o 48.149  2.0763 585.489   41.496  611.583   48.692  516.260   79.311  50.421  2.0252 45.877  3.6254 4.543812       4.152695 
1 1 1 4   20 13 o 50.631  3.4721 632.815   83.828  0.0000    0.0000  632.815   83.828  ?       ?      50.631  3.4721 ?              ?        
1 1 1 4   20 14 o 70.620  2.1800 1301.12   66.847  1427.34   82.089  1052.65   115.171 76.594  2.2475 64.646  3.7361 11.94860       4.360058 
1 1 1 4   20 15 o 42.781  1.7909 453.464   36.387  498.755   51.458  408.171   51.459  45.001  2.3980 40.560  2.6606 4.440453       3.581800 
1 1 1 4   20 16 o 26.735  3.0661 183.741   39.088  0.0000    0.0000  183.741   39.088  ?       ?      26.735  3.0661 ?              ?        
1 1 1 4   20 17 o 14.006  3.0394 59.550    22.324  63.685    30.559  54.819    32.691  14.569  4.1805 13.443  4.4130 1.125613       6.078764 
1 1 1 4   20 18 o 13.273  2.8527 59.460    21.954  79.698    28.316  28.966    34.759  16.150  3.7491 10.396  4.3007 5.753355       5.705419 
1 1 1 4   21 0  o 91.324  2.3530 2000.95   101.321 2417.02   146.915 1623.56   139.921 100.420 3.0681 82.227  3.5685 18.19323       4.706069 
1 1 1 4   21 1  o 112.277 3.5648 3028.11   190.856 0.0000    0.0000  3028.11   190.856 ?       ?      112.277 3.5648 ?              ?        
1 1 1 4   21 2  o 45.034  2.3378 500.912   48.535  559.164   63.567  419.477   75.159  48.312  2.7593 41.757  3.7746 6.554375       4.675578 
1 1 1 4   21 3  o 44.526  2.8807 475.412   61.165  475.412   61.165  0.0000    0.0000  44.526  2.8807 ?       ?      ?              ?        
1 1 1 4   21 4  o 108.618 1.7412 2824.88   90.167  2768.92   125.969 2883.68   129.119 107.517 2.4570 109.720 2.4679 -2.203125      3.482434 
1 1 1 4   21 5  o 18.207  4.9954 83.296    44.679  0.0000    0.0000  83.296    44.679  ?       ?      18.207  4.9954 ?              ?        
1 1 1 4   21 6  o 53.937  1.7960 694.275   40.295  690.398   46.655  705.657   79.946  53.725  1.8211 54.150  3.0961 -0.4256668     3.591998 
1 1 1 4   21 7  o 49.310  1.9666 577.747   45.224  553.116   57.651  617.155   72.920  47.997  2.5189 50.622  3.0208 -2.625305      3.933191 
1 1 1 4   21 8  o 68.460  2.0042 1147.57   63.178  1210.01   80.880  1049.85   101.186 70.987  2.3894 65.933  3.2184 5.053879       4.008366 
1 1 1 4   21 9  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 4   21 10 o 27.847  2.7138 225.657   28.424  267.720   34.013  128.254   51.758  33.379  2.1369 22.315  4.9893 11.06441       5.427654 
1 1 1 4   21 11 o 24.259  2.8177 147.636   27.546  147.928   31.980  146.797   54.227  24.713  2.7137 23.805  4.9390 0.9088459      5.635452 
1 1 1 4   21 12 o 73.012  2.0361 1308.93   66.334  1324.89   81.029  1276.51   115.503 73.995  2.2964 72.029  3.3628 1.965866       4.072120 
1 1 1 4   21 13 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 4   21 14 o 20.354  3.3355 104.579   32.373  0.0000    0.0000  104.579   32.373  ?       ?      20.354  3.3355 ?              ?        
1 1 1 4   21 15 o 34.289  2.7493 296.224   44.953  0.0000    0.0000  296.224   44.953  ?       ?      34.289  2.7493 ?              ?        
1 1 1 4   21 16 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 4   21 17 o 11.332  2.6157 33.519    20.311  67.108    27.257  -8.4230   30.458  14.893  3.8196 7.7703  3.5746 7.122723       5.231414 
1 1 1 4   22 0  o 112.071 2.4793 3017.84   132.412 2916.39   183.376 3128.36   191.400 110.109 3.4925 114.032 3.5199 -3.923492      4.958578 
1 1 1 4   22 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 4   22 2  o 95.435  2.3766 2199.01   107.770 2359.39   150.397 2029.74   154.505 99.068  3.1836 91.801  3.5295 7.267265       4.753198 
1 1 1 4   22 3  f 20.886  2.2610 101.909   21.302  72.143    27.400  147.394   33.871  16.999  3.4969 24.774  2.8672 -7.774689      4.522020 
1 1 1 4   22 4  o 53.615  1.9328 710.573   46.662  759.438   58.403  624.317   77.593  56.309  2.1751 50.921  3.1956 5.388508       3.865546 
1 1 1 4   22 5  o 45.229  1.9398 472.573   40.228  427.330   49.501  560.570   69.035  42.200  2.4599 48.258  3.0000 -6.058079      3.879543 
1 1 1 4   22 6  o 58.424  1.8710 831.282   44.481  841.535   51.191  799.679   89.873  59.296  1.8104 57.552  3.2748 1.743774       3.741930 
1 1 1 4   22 7  o 35.049  1.9641 281.026   29.152  265.024   33.713  328.461   58.044  33.242  2.1268 36.855  3.3027 -3.613110      3.928267 
1 1 1 4   22 8  o 64.414  1.8117 989.362   49.641  977.904   58.131  1020.22   95.398  63.870  1.9087 64.958  3.0798 -1.087204      3.623313 
1 1 1 4   22 9  o 48.244  3.0427 563.982   69.998  563.982   69.998  0.0000    0.0000  48.244  3.0427 ?       ?      ?              ?        
1 1 1 4   22 10 o 62.128  3.2175 941.121   95.321  0.0000    0.0000  941.121   95.321  ?       ?      62.128  3.2175 ?              ?        
1 1 1 4   22 11 o 44.396  3.4120 485.329   72.234  0.0000    0.0000  485.329   72.234  ?       ?      44.396  3.4120 ?              ?        
1 1 1 4   22 12 o 59.681  3.1524 880.567   89.713  880.567   89.713  0.0000    0.0000  59.681  3.1524 ?       ?      ?              ?        
1 1 1 4   22 13 o 14.888  3.0199 58.220    22.319  67.804    34.807  51.528    29.086  15.833  4.4340 13.944  4.1010 1.888391       6.039754 
1 1 1 4   22 14 o 25.707  2.0476 167.444   24.851  194.762   35.358  140.774   34.935  27.900  2.6577 23.514  3.1158 4.386436       4.095270 
1 1 1 4   22 15 o 28.185  2.0271 205.061   27.203  209.670   37.779  200.098   39.201  28.583  2.7718 27.786  2.9586 0.7970085      4.054107 
1 1 1 4   22 16 o 9.3557  3.9969 13.334    31.587  0.0000    0.0000  13.334    31.587  ?       ?      9.3557  3.9969 ?              ?        
1 1 1 4   23 0  o 75.706  1.8636 1366.16   63.545  1347.59   77.735  1403.55   110.320 75.015  2.1732 76.398  3.0282 -1.383720      3.727294 
1 1 1 4   23 1  o 48.937  2.1148 574.468   49.251  628.184   71.493  525.952   67.944  51.116  2.9331 46.757  3.0474 4.359390       4.229580 
1 1 1 4   23 2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 4   23 3  o 102.640 3.3717 2543.00   165.025 0.0000    0.0000  2543.00   165.025 ?       ?      102.640 3.3717 ?              ?        
1 1 1 4   23 4  o 54.989  1.8124 658.665   45.247  482.918   55.173  1019.64   79.071  44.830  2.5809 65.148  2.5453 -20.31799      3.624846 
1 1 1 4   23 5  o 69.507  2.1539 1260.41   64.957  1471.61   81.536  893.503   107.469 78.327  2.1830 60.688  3.7136 17.63882       4.307749 
1 1 1 4   23 6  o 75.991  2.1941 1496.40   72.777  1721.58   91.201  1101.64   120.754 84.672  2.2588 67.310  3.7622 17.36253       4.388217 
1 1 1 4   23 7  o 75.879  2.0554 1426.57   70.320  1512.11   87.930  1274.79   117.131 79.296  2.3254 72.461  3.3899 6.835403       4.110834 
1 1 1 4   23 8  o 53.126  2.5109 680.868   63.609  680.868   63.609  0.0000    0.0000  53.126  2.5109 ?       ?      ?              ?        
1 1 1 4   23 9  f 53.369  1.9621 685.102   49.933  685.102   49.933  0.0000    0.0000  53.369  1.9621 ?       ?      ?              ?        
1 1 1 4   23 10 o 56.452  2.1464 794.495   56.250  858.865   73.673  704.524   87.100  59.441  2.5992 53.464  3.4164 5.976639       4.292784 
1 1 1 4   23 11 o 41.907  2.1509 446.039   39.412  468.777   47.910  398.446   69.313  43.913  2.2880 39.901  3.6429 4.012127       4.301838 
1 1 1 4   23 12 o 35.239  1.8065 306.702   30.150  348.339   42.788  265.644   42.490  37.696  2.3804 32.782  2.7181 4.913361       3.613055 
1 1 1 4   23 13 o 30.664  1.8928 236.153   27.525  252.188   37.975  218.403   39.953  31.857  2.4998 29.472  2.8429 2.385294       3.785681 
1 1 1 4   23 14 o 28.861  2.0006 215.248   27.255  237.941   37.614  190.161   39.548  30.650  2.5736 27.071  3.0636 3.578768       4.001101 
1 1 1 4   23 15 o 14.994  2.8532 69.871    22.270  92.624    29.972  41.826    33.275  18.021  3.6137 11.967  4.4163 6.053249       5.706382 
1 1 1 4   24 0  o 50.601  1.7117 621.565   35.171  628.085   40.414  601.210   71.406  51.245  1.6539 49.957  2.9975 1.287621       3.423463 
1 1 1 4   24 1  o 37.286  1.8226 326.100   30.552  311.134   37.047  357.920   54.020  36.025  2.1566 38.547  2.9389 -2.522877      3.645247 
1 1 1 4   24 2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 4   24 3  o 80.553  2.1900 1556.81   84.123  1556.81   84.123  0.0000    0.0000  80.553  2.1900 ?       ?      ?              ?        
1 1 1 4   24 4  o 39.663  2.3415 377.983   44.285  377.983   44.285  0.0000    0.0000  39.663  2.3415 ?       ?      ?              ?        
1 1 1 4   24 5  o 68.931  2.1310 1140.89   70.046  1140.89   70.046  0.0000    0.0000  68.931  2.1310 ?       ?      ?              ?        
1 1 1 4   24 6  f 63.229  1.9243 889.596   55.512  711.568   67.586  1258.71   97.318  54.305  2.6099 72.152  2.8285 -17.84660      3.848696 
1 1 1 4   24 7  o 37.703  2.2005 364.074   32.428  379.735   37.050  312.797   67.041  39.752  1.9546 35.654  3.9432 4.098045       4.401002 
1 1 1 4   24 8  o 67.373  2.0756 1133.83   63.315  1208.64   79.724  1006.04   104.190 70.709  2.3645 64.037  3.4120 6.671532       4.151215 
1 1 1 4   24 9  o 32.731  2.1880 274.702   29.967  289.774   35.453  236.991   56.079  34.617  2.1477 30.845  3.8127 3.772079       4.376004 
1 1 1 4   24 10 o 57.215  3.2456 812.582   88.551  0.0000    0.0000  812.582   88.551  ?       ?      57.215  3.2456 ?              ?        
1 1 1 4   24 11 o 23.078  2.0290 131.955   22.296  142.042   32.412  122.895   30.718  23.922  2.8413 22.234  2.8973 1.688126       4.057963 
1 1 1 4   24 12 o 38.215  1.7567 363.963   31.833  405.245   44.926  322.340   45.111  40.493  2.3267 35.937  2.6325 4.556046       3.513307 
1 1 1 4   24 13 o 30.965  1.8940 243.683   27.902  243.344   38.212  244.070   40.837  31.008  2.5843 30.921  2.7696 0.8654976E-01  3.788057 
1 1 1 4   24 14 o 29.370  2.0185 229.293   27.833  261.326   38.477  194.134   40.311  31.837  2.5344 26.902  3.1423 4.934826       4.037036 
1 1 1 4   24 15 o 10.103  2.6810 22.785    21.876  52.202    27.245  -30.5934  36.700  12.807  4.0121 7.4001  3.5572 5.406744       5.361958 
1 1 1 4   25 0  o 41.812  1.7142 426.498   28.982  432.279   33.270  408.302   59.019  42.500  1.6416 41.123  3.0097 1.377182       3.428320 
1 1 1 4   25 1  o 74.728  1.8532 1305.19   62.813  1223.81   76.652  1471.53   109.594 71.383  2.2519 78.073  2.9438 -6.690193      3.706340 
1 1 1 4   25 2  o 29.146  1.9596 192.398   25.966  126.701   32.860  301.621   42.369  22.895  3.0099 35.398  2.5101 -12.50328      3.919167 
1 1 1 4   25 3  o 105.782 2.3899 2692.88   120.552 2692.88   120.552 0.0000    0.0000  105.782 2.3899 ?       ?      ?              ?        
1 1 1 4   25 4  o 70.876  1.9043 1230.12   60.162  1262.89   73.664  1164.50   104.257 72.484  2.1312 69.269  3.1564 3.214745       3.808509 
1 1 1 4   25 5  o 56.567  3.0620 777.401   82.593  0.0000    0.0000  777.401   82.593  ?       ?      56.567  3.0620 ?              ?        
1 1 1 4   25 6  o 29.965  2.8313 248.654   34.949  319.461   45.383  145.470   54.785  36.313  2.6209 23.617  5.0194 12.69573       5.662511 
1 1 1 4   25 7  o 37.240  2.5327 375.797   40.435  467.823   51.979  234.765   64.348  43.921  2.4819 30.560  4.4157 13.36077       5.065371 
1 1 1 4   25 8  o 37.543  2.0463 327.192   31.587  310.376   36.027  383.073   65.675  35.811  2.1097 39.274  3.5068 -3.462788      4.092519 
1 1 1 4   25 9  o 41.428  3.4989 430.325   69.120  0.0000    0.0000  430.325   69.120  ?       ?      41.428  3.4989 ?              ?        
1 1 1 4   25 10 o 19.780  2.4969 103.030   22.200  110.474   28.587  91.718    35.238  21.072  2.8450 18.488  4.1042 2.584528       4.993809 
1 1 1 4   25 11 o 26.378  2.2336 175.515   27.301  185.965   44.595  169.250   34.527  26.810  3.4883 25.946  2.7907 0.8641930      4.467218 
1 1 1 4   25 12 f 27.930  1.8955 198.415   25.236  196.756   35.192  200.171   36.208  27.828  2.6521 28.031  2.7089 -0.2030830     3.790971 
1 1 1 4   25 13 o 27.493  1.9464 197.665   25.461  209.076   35.750  185.919   36.270  28.395  2.6403 26.591  2.8604 1.803940       3.892761 
1 1 1 4   25 14 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 4   26 0  o 77.433  1.8377 1489.68   57.905  1532.27   66.954  1363.29   115.343 79.946  1.7563 74.920  3.2286 5.025551       3.675365 
1 1 1 4   26 1  o 42.889  1.6670 431.562   30.018  419.228   34.749  467.833   59.588  41.813  1.7428 43.965  2.8423 -2.151424      3.334063 
1 1 1 4   26 2  o 26.935  1.9125 178.977   21.595  183.064   25.310  168.038   41.411  27.607  1.9225 26.262  3.3067 1.345245       3.825000 
1 1 1 4   26 3  o 23.838  1.8522 135.541   19.380  132.535   23.136  142.613   35.485  23.468  2.0674 24.209  3.0739 -0.7409496     3.704436 
1 1 1 4   26 4  o 22.834  2.4146 126.080   26.292  126.080   26.292  0.0000    0.0000  22.834  2.4146 ?       ?      ?              ?        
1 1 1 4   26 5  o 74.466  3.1430 1358.31   111.604 0.0000    0.0000  1358.31   111.604 ?       ?      74.466  3.1430 ?              ?        
1 1 1 4   26 6  o 29.999  2.4706 231.847   33.807  273.338   44.842  177.205   51.460  33.434  2.8126 26.563  4.0627 6.871246       4.941254 
1 1 1 4   26 7  o 56.373  1.9857 832.537   45.756  893.412   53.809  673.575   86.952  60.812  1.8556 51.933  3.5112 8.878967       3.971353 
1 1 1 4   26 8  o 50.290  2.0732 653.756   44.864  696.839   54.207  560.063   79.937  53.497  2.1249 47.083  3.5605 6.413658       4.146342 
1 1 1 4   26 9  o 48.771  1.5875 584.909   36.815  634.426   52.068  535.408   52.060  50.900  2.1452 46.642  2.3407 4.257427       3.175037 
1 1 1 4   26 10 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 4   26 11 o 32.499  2.4671 266.814   38.233  0.0000    0.0000  266.814   38.233  ?       ?      32.499  2.4671 ?              ?        
1 1 1 4   26 12 o 11.543  2.7599 37.923    18.446  28.090    26.435  47.255    25.753  10.405  3.9171 12.681  3.8889 -2.275676      5.519737 
1 1 1 4   26 13 o 19.343  2.4601 109.040   21.997  120.533   30.526  96.626    31.726  20.871  3.0673 17.815  3.8472 3.055677       4.920296 
1 1 1 4   27 0  o 58.489  1.7953 822.420   46.791  811.418   56.690  845.937   82.879  58.039  2.0484 58.939  2.9489 -0.9000511     3.590524 
1 1 1 4   27 1  o 23.969  1.8983 142.968   18.919  146.878   22.110  132.279   36.558  24.708  1.8766 23.230  3.3003 1.477961       3.796527 
1 1 1 4   27 2  o 35.527  2.3509 311.155   38.952  304.954   61.460  315.318   50.358  35.115  3.6705 35.939  2.9384 -0.8244896     4.701788 
1 1 1 4   27 3  o 11.103  2.5241 27.850    14.563  22.469    17.852  38.557    25.182  9.7839  3.2635 12.422  3.8516 -2.637653      5.048283 
1 1 1 4   27 4  o 17.263  2.7703 72.906    22.805  72.906    22.805  0.0000    0.0000  17.263  2.7703 ?       ?      ?              ?        
1 1 1 4   27 5  o 21.100  2.4573 112.574   23.952  112.894   31.917  112.161   36.238  21.357  3.1341 20.843  3.7855 0.5135365      4.914526 
1 1 1 4   27 6  o 27.849  2.2658 192.490   28.875  128.291   38.922  271.073   43.062  22.534  3.6222 33.164  2.7230 -10.62994      4.531575 
1 1 1 4   27 7  o 7.8889  3.5402 -9.1057   27.655  0.0000    0.0000  -9.1057   27.655  ?       ?      7.8889  3.5402 ?              ?        
1 1 1 4   27 8  o 23.030  1.8689 131.793   20.388  153.835   29.786  112.365   27.964  24.885  2.5102 21.175  2.7694 3.709394       3.737746 
1 1 1 4   27 9  o 19.624  2.2528 100.726   19.658  147.558   29.214  61.974    26.574  24.242  2.5272 15.006  3.7300 9.236129       4.505533 
1 1 1 4   27 10 f 29.284  2.5822 218.912   36.057  218.912   36.057  0.0000    0.0000  29.284  2.5822 ?       ?      ?              ?        
1 1 1 4   27 11 f 5.9472  2.8088 -18.1417  20.898  0.0000    0.0000  -18.1417  20.898  ?       ?      5.9472  2.8088 ?              ?        
1 1 1 4   27 12 o 12.310  2.5307 43.173    18.386  77.832    26.664  11.757    25.386  16.152  3.5581 8.4686  3.5997 7.683233       5.061370 
1 1 1 4   28 0  o 18.396  2.6114 87.235    22.033  79.595    34.533  92.480    28.613  17.418  4.2054 19.375  3.0970 -1.956640      5.222778 
1 1 1 4   28 1  o 19.591  1.7805 88.452    15.329  81.060    18.100  107.201   28.826  18.295  2.0747 20.887  2.8942 -2.591803      3.561023 
1 1 1 4   28 2  o 27.788  1.9549 192.198   25.006  200.630   31.935  178.835   40.202  28.703  2.3333 26.872  3.1373 1.830315       3.909849 
1 1 1 4   28 3  o 16.786  2.3800 79.014    17.384  92.785    21.337  51.826    29.980  19.507  2.2938 14.066  4.1708 5.441065       4.759937 
1 1 1 4   28 4  o 51.727  1.8539 666.662   42.829  681.910   52.547  636.487   73.922  52.927  2.0821 50.528  3.0680 2.398357       3.707783 
1 1 1 4   28 5  o 24.622  2.3721 149.068   27.851  149.068   27.851  0.0000    0.0000  24.622  2.3721 ?       ?      ?              ?        
1 1 1 4   28 6  o 17.866  1.9646 79.607    16.634  82.841    25.136  77.087    22.188  18.148  2.9046 17.584  2.6461 0.5634480      3.929238 
1 1 1 4   28 7  f 15.304  2.2362 61.409    15.655  66.639    24.005  57.540    20.650  15.822  3.2890 14.786  3.0305 1.035739       4.472320 
1 1 1 4   28 8  o 13.490  3.4183 49.928    22.016  0.0000    0.0000  49.928    22.016  ?       ?      13.490  3.4183 ?              ?        
1 1 1 4   28 9  o 8.2238  2.3187 10.391    13.878  21.506    21.214  2.0749    18.350  9.4353  3.5174 7.0124  3.0220 2.422912       4.637372 
1 1 1 4   28 10 o 10.307  2.4067 23.336    16.557  54.611    23.863  -5.6941   22.991  13.611  3.6155 7.0039  3.1775 6.606824       4.813333 
1 1 1 4   29 0  o 14.776  2.2494 64.891    17.428  9.2930    27.998  100.063   22.269  9.3340  3.8605 20.217  2.3099 -10.88304      4.498780 
1 1 1 4   29 1  o 29.624  1.5557 201.472   19.897  185.323   23.207  246.282   38.656  27.654  1.7598 31.594  2.5659 -3.939791      3.111414 
1 1 1 4   29 2  f 14.692  1.8882 51.163    12.637  39.245    15.859  71.889    20.914  12.338  2.7641 17.045  2.5731 -4.707519      3.776394 
1 1 1 4   29 3  f 10.203  3.5005 25.315    20.546  0.0000    0.0000  25.315    20.546  ?       ?      10.203  3.5005 ?              ?        
1 1 1 4   29 4  o 39.561  1.8715 398.339   33.100  413.301   40.868  369.812   56.431  41.010  2.0899 38.112  3.1051 2.897472       3.742902 
1 1 1 4   29 5  o 24.172  1.9852 142.854   21.972  130.096   27.038  167.660   37.702  22.796  2.4873 25.548  3.0948 -2.751520      3.970413 
1 1 1 4   29 6  o 18.170  2.0179 83.998    16.670  113.060   25.372  61.924    22.112  21.151  2.5156 15.189  3.1560 5.962092       4.035879 
1 1 1 4   29 7  f 19.304  1.9216 96.075    17.623  98.452    26.183  94.106    23.828  19.465  2.8209 19.144  2.6102 0.3205776      3.843264 
1 1 1 4   29 8  o 15.729  2.3410 69.487    16.915  69.637    25.391  69.367    22.681  15.608  3.4981 15.851  3.1119 -0.2422867     4.681931 
1 1 1 4   29 9  o 25.942  1.8689 178.933   22.889  210.978   33.093  149.546   31.692  28.360  2.4471 23.523  2.8254 4.837418       3.737755 
1 1 1 4   30 0  f 21.253  2.8551 114.184   28.935  0.0000    0.0000  114.184   28.935  ?       ?      21.253  2.8551 ?              ?        
1 1 1 4   30 1  o 25.276  2.8284 161.821   34.090  0.0000    0.0000  161.821   34.090  ?       ?      25.276  2.8284 ?              ?        
1 1 1 4   30 2  o 22.885  2.2155 130.012   24.177  130.012   24.177  0.0000    0.0000  22.885  2.2155 ?       ?      ?              ?        
1 1 1 4   30 3  o 17.254  3.7993 82.728    30.413  82.728    30.413  0.0000    0.0000  17.254  3.7993 ?       ?      ?              ?        
1 1 1 4   30 4  o 17.660  1.8271 77.886    14.753  102.676   22.980  60.507    19.241  20.164  2.3899 15.156  2.7642 5.008430       3.654132 
1 1 1 4   30 5  o 18.534  1.8928 88.075    16.036  113.923   24.255  68.004    21.374  21.148  2.4052 15.919  2.9234 5.228462       3.785671 
1 1 1 4   30 6  o 26.831  2.3971 185.182   30.670  185.182   30.670  0.0000    0.0000  26.831  2.3971 ?       ?      ?              ?        
1 1 1 4   30 7  o 17.944  2.7301 106.741   20.832  74.728    40.378  118.354   24.319  14.572  4.9080 21.315  2.3926 -6.742419      5.460110 
1 1 1 4   31 0  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 4   31 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 4   31 2  o 15.237  2.4083 59.337    17.498  59.337    17.498  0.0000    0.0000  15.237  2.4083 ?       ?      ?              ?        
1 1 1 4   31 3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 4   31 4  o 13.528  3.0686 51.305    19.340  51.305    19.340  0.0000    0.0000  13.528  3.0686 ?       ?      ?              ?        
1 1 1 4   31 5  o 9.5121  3.2497 25.319    17.704  25.319    17.704  0.0000    0.0000  9.5121  3.2497 ?       ?      ?              ?        
1 1 1 4   32 0  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 4   32 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 5   0  0  o 86.999  2.2267 1812.57   92.093  1847.24   130.551 1778.23   129.929 87.833  3.1260 86.165  3.1720 -0.000000      0.000000 
1 1 1 5   0  1  o 111.760 2.4267 2987.48   129.020 2897.12   181.062 3080.70   183.895 110.036 3.4585 113.484 3.4052 -0.000000      0.000000 
1 1 1 5   0  2  o 47.353  2.0838 541.239   46.615  526.314   66.169  555.945   65.681  46.687  3.0006 48.020  2.8924 -0.000000      0.000000 
1 1 1 5   0  3  o 365.416 5.4752 31947.47  953.053 32243.05  1354.12 31657.33  1341.60 367.093 7.7435 363.739 7.7428 -0.000000      0.000000 
1 1 1 5   0  4  o 282.362 4.3847 19045.08  589.510 18418.50  821.071 19711.72  846.916 277.565 6.2105 287.160 6.1914 -0.000000      0.000000 
1 1 1 5   0  5  o 337.869 5.1069 27292.65  821.898 27584.65  1169.17 27007.38  1155.62 339.658 7.2260 336.081 7.2184 -0.000000      0.000000 
1 1 1 5   0  6  o 179.697 3.1479 7713.10   269.286 7938.57   385.985 7499.28   375.871 182.259 4.4472 177.135 4.4563 -0.000000      0.000000 
1 1 1 5   0  7  o 401.407 5.9644 38549.11  1140.44 39007.37  1623.47 38102.67  1602.39 403.764 8.4404 399.050 8.4294 -0.000000      0.000000 
1 1 1 5   0  8  o 483.300 7.0893 55965.48  1631.89 57201.61  2336.17 54787.55  2280.52 488.513 10.038 478.087 10.013 -0.000000      0.000000 
1 1 1 5   0  9  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 5   0  10 o 44.814  2.8235 503.716   57.151  422.148   87.127  565.317   75.716  41.299  4.5668 48.329  3.3216 -0.000000      0.000000 
1 1 1 5   0  11 o 116.790 2.6165 3268.71   145.256 3239.41   209.337 3295.92   201.721 116.271 3.7848 117.309 3.6139 -0.000000      0.000000 
1 1 1 5   0  12 o 33.345  5.0206 283.476   74.488  0.0000    0.0000  283.476   74.488  33.345  5.0206 33.345  5.0206 -0.000000      0.000000 
1 1 1 5   0  13 o 81.088  2.5041 1579.37   95.960  1597.68   143.075 1564.40   129.372 81.486  3.6995 80.690  3.3758 -0.000000      0.000000 
1 1 1 5   0  14 o 133.313 2.7859 4273.12   176.563 4128.41   252.514 4411.56   246.975 131.069 4.0490 135.557 3.8277 -0.000000      0.000000 
1 1 1 5   0  15 o 141.844 2.8951 4849.45   195.190 4627.28   278.324 5064.48   273.812 138.593 4.2203 145.095 3.9642 -0.000000      0.000000 
1 1 1 5   0  16 o 41.900  3.5708 443.057   64.880  438.128   108.842 445.775   80.807  41.326  5.8642 42.474  4.0759 -0.000000      0.000000 
1 1 1 5   0  17 o 43.646  4.5611 475.382   92.555  0.0000    0.0000  475.382   92.555  43.646  4.5611 43.646  4.5611 -0.000000      0.000000 
1 1 1 5   0  18 o 72.487  2.8326 1274.01   96.107  1350.07   149.256 1220.14   125.614 74.225  4.2488 70.748  3.7474 -0.000000      0.000000 
1 1 1 5   0  19 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 5   0  20 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 5   0  21 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 5   0  22 o 9.8567  5.2106 40.732    32.768  0.0000    0.0000  40.732    32.768  9.8567  5.2106 9.8567  5.2106 -0.000000      0.000000 
1 1 1 5   1  0  o 140.824 1.9060 4731.29   127.984 4660.97   180.122 4802.98   181.884 139.767 2.7026 141.881 2.6884 -2.113815      3.812001 
1 1 1 5   1  1  o 67.867  1.4915 1098.73   48.257  1067.73   68.070  1130.06   68.423  66.904  2.1336 68.830  2.0847 -1.925911      2.982996 
1 1 1 5   1  2  o 177.238 2.1826 7495.69   184.462 7569.05   261.868 7423.44   259.880 178.099 3.0835 176.377 3.0899 1.721786       4.365266 
1 1 1 5   1  3  o 240.212 2.7151 13772.25  310.998 13763.22  439.633 13781.28  440.003 240.133 3.8393 240.291 3.8401 -0.1573944     5.430149 
1 1 1 5   1  4  o 144.581 1.9367 4986.26   133.522 5008.64   189.008 4963.96   188.650 144.905 2.7354 144.257 2.7424 0.6478729      3.873404 
1 1 1 5   1  5  o 308.272 3.3288 22683.49  489.298 22394.57  687.566 22979.95  696.465 306.283 4.7077 310.260 4.7075 -3.977173      6.657567 
1 1 1 5   1  6  o 189.931 2.8080 8572.70   239.725 8502.46   292.973 8715.02   417.011 188.785 3.2544 191.076 4.5768 -2.290283      5.615907 
1 1 1 5   1  7  f 73.922  1.6212 1303.37   57.136  1338.14   80.978  1268.91   80.628  74.904  2.2671 72.940  2.3181 1.964012       3.242484 
1 1 1 5   1  8  f 144.554 1.9736 4985.16   136.041 5010.49   192.949 4960.12   191.837 144.919 2.7921 144.189 2.7901 0.7301788      3.947212 
1 1 1 5   1  9  o 85.614  1.6834 1748.66   68.720  1716.74   96.739  1781.18   97.638  84.825  2.3916 86.403  2.3698 -1.577713      3.366871 
1 1 1 5   1  10 o 213.781 2.5169 10921.48  256.547 11133.15  365.704 10716.38  359.988 215.821 3.5535 211.741 3.5654 4.079971       5.033784 
1 1 1 5   1  11 f 177.982 2.2360 7572.30   189.772 7582.42   268.520 7562.21   268.235 178.100 3.1618 177.863 3.1626 0.2377014      4.472032 
1 1 1 5   1  12 o 220.727 5.1754 11718.46  544.730 0.0000    0.0000  11718.46  544.730 ?       ?      220.727 5.1754 ?              ?        
1 1 1 5   1  13 o 137.294 1.9756 4509.85   129.340 4526.77   183.559 4493.15   182.278 137.549 2.7986 137.039 2.7894 0.5101471      3.951275 
1 1 1 5   1  14 o 99.439  1.8043 2367.11   85.547  2408.21   121.326 2326.47   120.640 100.300 2.5367 98.578  2.5664 1.721565       3.608528 
1 1 1 5   1  15 o 101.595 1.8469 2475.20   89.468  2501.24   127.299 2449.77   125.770 102.123 2.6141 101.068 2.6096 1.055290       3.693727 
1 1 1 5   1  16 o 130.833 1.9988 4118.21   124.703 4130.55   176.446 4105.88   176.267 131.030 2.8240 130.636 2.8296 0.3941956      3.997669 
1 1 1 5   1  17 o 13.116  5.6337 0.5316    63.362  0.0000    0.0000  0.5316    63.362  ?       ?      13.116  5.6337 ?              ?        
1 1 1 5   1  18 o 49.190  2.2429 587.737   52.542  631.597   75.872  547.320   72.832  50.966  3.1219 47.414  3.2213 3.551849       4.485895 
1 1 1 5   1  19 o 63.094  1.7169 966.152   51.643  952.366   72.038  980.728   74.072  62.638  2.4118 63.549  2.4444 -0.9105225     3.433895 
1 1 1 5   1  20 o 32.116  2.0907 255.951   31.974  238.274   44.191  275.371   46.320  30.938  2.9955 33.295  2.9175 -2.357410      4.181461 
1 1 1 5   1  21 f 36.162  2.0344 332.666   35.003  306.918   49.263  358.918   49.743  34.666  2.9801 37.658  2.7701 -2.992344      4.068750 
1 1 1 5   1  22 o 29.966  2.1906 241.420   31.241  255.235   43.989  227.361   44.377  30.958  2.9798 28.974  3.2119 1.983753       4.381283 
1 1 1 5   2  0  o 142.936 2.7170 4874.80   185.188 4874.80   185.188 0.0000    0.0000  142.936 2.7170 ?       ?      ?              ?        
1 1 1 5   2  1  o 83.228  1.5518 1652.33   61.583  1677.27   87.275  1627.61   86.908  83.854  2.1827 82.603  2.2064 1.251030       3.103586 
1 1 1 5   2  2  f 295.220 3.2092 20816.09  451.771 20915.74  640.471 20717.41  637.341 295.924 4.5388 294.517 4.5382 1.406281       6.418353 
1 1 1 5   2  3  o 411.094 4.2977 40393.93  842.446 40003.38  1184.98 40793.05  1197.93 409.086 6.0745 413.103 6.0812 -4.016876      8.595415 
1 1 1 5   2  4  o 201.882 2.3880 9723.27   229.877 9848.13   326.736 9600.89   323.480 203.166 3.3726 200.599 3.3817 2.566864       4.776025 
1 1 1 5   2  5  o 241.960 2.7312 13970.27  315.122 13974.09  445.653 13966.44  445.648 241.993 3.8620 241.927 3.8630 0.6632996E-01  5.462404 
1 1 1 5   2  6  o 360.412 4.6695 30805.36  753.707 30355.57  916.494 31745.15  1324.76 356.525 5.3909 364.298 7.6260 -7.772827      9.339055 
1 1 1 5   2  7  o 236.311 2.6936 13326.86  303.528 13364.26  429.544 13289.56  428.964 236.642 3.8066 235.980 3.8121 0.6625824      5.387208 
1 1 1 5   2  8  o 344.857 3.6803 28410.44  605.126 28966.84  864.193 27875.21  847.604 348.169 5.2052 341.546 5.2043 6.623352       7.360640 
1 1 1 5   2  9  o 180.388 2.2448 7767.60   193.085 7880.98   274.611 7656.75   271.540 181.690 3.1696 179.086 3.1797 2.604126       4.489672 
1 1 1 5   2  10 o 176.274 2.2144 7423.17   186.133 7426.12   263.128 7420.21   263.337 176.309 3.1298 176.239 3.1335 0.7057190E-01  4.428787 
1 1 1 5   2  11 o 125.536 2.6580 3764.41   159.112 3764.41   159.112 0.0000    0.0000  125.536 2.6580 ?       ?      ?              ?        
1 1 1 5   2  12 f 224.928 3.7461 12176.17  401.709 11863.92  566.717 12491.49  569.499 222.007 5.3533 227.848 5.2416 -5.840790      7.492123 
1 1 1 5   2  13 o 91.720  1.7742 2011.50   77.595  1995.01   109.512 2028.13   109.962 91.342  2.5143 92.098  2.5039 -0.7561646     3.548344 
1 1 1 5   2  14 o 80.834  1.7654 1564.24   68.041  1538.67   96.288  1589.74   96.162  80.172  2.5187 81.497  2.4745 -1.325363      3.530804 
1 1 1 5   2  15 o 67.869  1.8349 1105.30   59.345  1065.51   84.189  1144.60   83.668  66.645  2.6491 69.092  2.5395 -2.446327      3.669741 
1 1 1 5   2  16 o 118.300 1.9357 3364.42   109.178 3443.31   155.898 3288.49   152.947 119.662 2.7321 116.937 2.7429 2.725174       3.871424 
1 1 1 5   2  17 o 95.673  2.8743 2215.79   129.104 2345.45   203.387 2128.29   167.082 97.825  4.3600 93.520  3.7467 4.305504       5.748685 
1 1 1 5   2  18 o 46.762  2.2788 530.268   50.627  598.143   74.067  470.746   69.359  49.586  3.1324 43.938  3.3104 5.647526       4.557526 
1 1 1 5   2  19 o 56.153  2.2840 786.029   55.166  799.594   65.638  753.396   101.807 57.391  2.3985 54.915  3.8878 2.475475       4.568089 
1 1 1 5   2  20 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 5   2  21 o 30.628  2.2713 242.608   32.795  199.840   45.543  288.665   47.262  27.634  3.4562 33.622  2.9479 -5.988266      4.542606 
1 1 1 5   2  22 o 13.657  3.1026 56.932    23.880  77.776    34.331  37.393    33.238  15.796  4.3964 11.518  4.3790 4.277726       6.205174 
1 1 1 5   3  0  o 215.133 2.4994 11048.72  256.405 10990.89  361.876 11107.02  363.353 214.568 3.5368 215.699 3.5326 -1.130966      4.998871 
1 1 1 5   3  1  o 92.966  1.6031 2061.46   71.059  2108.86   100.958 2014.92   100.035 94.025  2.2517 91.907  2.2826 2.118652       3.206287 
1 1 1 5   3  2  o 146.862 1.9497 5144.97   136.534 5219.28   194.081 5072.17   192.112 147.912 2.7517 145.812 2.7630 2.099869       3.899468 
1 1 1 5   3  3  o 225.930 2.5909 12180.00  279.121 12047.79  392.484 12315.29  397.030 224.690 3.6632 227.170 3.6651 -2.480560      5.181895 
1 1 1 5   3  4  o 355.078 3.7638 30110.95  637.271 29932.72  898.242 30291.57  904.261 354.020 5.3209 356.135 5.3247 -2.115356      7.527580 
1 1 1 5   3  5  o 81.070  1.5753 1567.20   60.887  1525.46   85.566  1610.01   86.659  79.977  2.2437 82.163  2.2118 -2.186760      3.150597 
1 1 1 5   3  6  o 179.761 3.1419 7687.53   268.804 7080.23   369.133 8373.14   392.210 172.226 4.4947 187.297 4.3914 -15.07083      6.283880 
1 1 1 5   3  7  o 271.428 3.0024 17584.84  388.578 17369.48  546.070 17805.75  553.061 269.745 4.2453 273.112 4.2467 -3.366516      6.004776 
1 1 1 5   3  8  o 115.274 2.5368 3169.97   139.443 3169.97   139.443 0.0000    0.0000  115.274 2.5368 ?       ?      ?              ?        
1 1 1 5   3  9  o 114.060 1.7909 3103.91   97.391  3027.29   136.715 3182.86   138.771 112.631 2.5455 115.489 2.5199 -2.858864      3.581806 
1 1 1 5   3  10 f 157.017 2.0727 5887.67   155.169 6022.09   221.114 5757.23   217.807 158.783 2.9203 155.250 2.9421 3.533203       4.145380 
1 1 1 5   3  11 o 53.592  1.8059 685.807   46.131  659.199   64.707  713.309   65.785  52.534  2.5830 54.650  2.5244 -2.115833      3.611712 
1 1 1 5   3  12 o 206.011 3.5097 10203.48  344.733 10274.06  492.481 10135.67  482.716 206.698 4.9966 205.324 4.9303 1.373749       7.019496 
1 1 1 5   3  13 o 143.532 2.0128 4930.28   137.756 4993.07   195.775 4868.71   193.873 144.438 2.8425 142.626 2.8506 1.811737       4.025600 
1 1 1 5   3  14 o 52.821  1.8948 667.851   47.708  691.945   68.536  645.201   66.450  53.745  2.6742 51.897  2.6852 1.848095       3.789661 
1 1 1 5   3  15 o 123.200 1.9265 3642.82   113.171 3585.26   159.357 3701.38   160.747 122.216 2.7344 124.185 2.7145 -1.969330      3.852991 
1 1 1 5   3  16 o 83.231  1.8756 1662.59   74.352  1781.73   107.340 1552.71   103.087 86.102  2.6144 80.359  2.6902 5.742584       3.751282 
1 1 1 5   3  17 o 84.831  2.9521 1828.93   114.501 1411.82   174.478 2144.44   151.749 75.631  4.8380 94.031  3.3843 -18.40031      5.904191 
1 1 1 5   3  18 o 47.175  2.3192 546.028   51.839  498.747   75.322  588.576   71.452  45.150  3.4985 49.200  3.0456 -4.049774      4.638412 
1 1 1 5   3  19 o 42.793  4.3386 463.446   88.533  0.0000    0.0000  463.446   88.533  ?       ?      42.793  4.3386 ?              ?        
1 1 1 5   3  20 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 5   3  21 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 5   3  22 o 9.0955  2.7931 9.0061    22.385  7.9857    29.982  10.291    33.648  8.8484  3.8380 9.3426  4.0591 -0.4941998     5.586240 
1 1 1 5   4  0  o 195.329 3.3009 9106.43   307.452 9106.43   307.452 0.0000    0.0000  195.329 3.3009 ?       ?      ?              ?        
1 1 1 5   4  1  o 180.111 2.2074 7739.58   189.562 7593.11   266.165 7890.34   270.038 178.382 3.1291 181.841 3.1142 -3.458618      4.414714 
1 1 1 5   4  2  o 251.262 2.8122 15069.39  336.932 15185.37  478.201 14955.06  474.805 252.223 3.9760 250.302 3.9780 1.920120       5.624341 
1 1 1 5   4  3  o 118.342 2.4803 3340.42   139.969 3340.42   139.969 0.0000    0.0000  118.342 2.4803 ?       ?      ?              ?        
1 1 1 5   4  4  o 228.668 2.6152 12476.90  285.160 12496.58  403.345 12457.23  403.209 228.848 3.6961 228.487 3.7007 0.3608551      5.230370 
1 1 1 5   4  5  o 261.544 2.9062 16322.83  362.428 16115.22  509.251 16535.92  515.915 259.859 4.1097 263.229 4.1102 -3.369995      5.812350 
1 1 1 5   4  6  o 269.764 4.2225 17385.39  543.143 17167.46  764.031 17608.05  772.277 268.055 5.9773 271.474 5.9657 -3.418976      8.445008 
1 1 1 5   4  7  o 458.049 4.7559 50183.33  1038.75 50596.27  1475.25 49777.30  1462.86 459.917 6.7267 456.180 6.7249 3.736908       9.511724 
1 1 1 5   4  8  o 334.573 3.5876 26746.88  572.300 27221.01  816.583 26289.17  802.314 337.487 5.0741 331.660 5.0731 5.826660       7.175151 
1 1 1 5   4  9  o 174.945 2.2003 7306.22   183.526 7492.85   261.619 7125.39   257.519 177.146 3.0971 172.745 3.1262 4.400803       4.400624 
1 1 1 5   4  10 o 231.975 2.6755 12859.83  295.821 13366.83  425.486 12385.46  411.570 236.399 3.7745 227.552 3.7930 8.847000       5.351033 
1 1 1 5   4  11 o 170.530 2.1798 6951.52   177.250 7043.66   251.546 6860.66   249.801 171.653 3.0732 169.406 3.0923 2.247360       4.359669 
1 1 1 5   4  12 o 90.642  2.5097 1972.34   107.983 1914.62   159.155 2021.57   146.992 89.388  3.7339 91.895  3.3544 -2.506752      5.019353 
1 1 1 5   4  13 o 97.501  2.5070 2273.61   116.557 0.0000    0.0000  2273.61   116.557 ?       ?      97.501  2.5070 ?              ?        
1 1 1 5   4  14 o 93.866  2.1133 2066.12   90.204  2269.42   155.766 1963.54   110.646 97.187  3.3611 90.546  2.5626 6.640678       4.226595 
1 1 1 5   4  15 o 81.789  1.8286 1602.29   71.203  1734.88   102.771 1479.89   98.742  85.047  2.5341 78.530  2.6368 6.517693       3.657143 
1 1 1 5   4  16 o 79.388  2.6195 1515.09   99.164  0.0000    0.0000  1515.09   99.164  ?       ?      79.388  2.6195 ?              ?        
1 1 1 5   4  17 o 27.868  5.0508 199.787   62.662  222.765   117.730 190.705   74.018  28.650  8.2009 27.086  5.8979 1.563824       10.10155 
1 1 1 5   4  18 o 55.910  2.4684 774.318   63.947  807.143   82.430  724.704   101.340 57.608  3.0007 54.211  3.9202 3.396805       4.936829 
1 1 1 5   4  19 o 29.168  3.4264 243.572   37.741  264.257   43.566  181.359   75.554  32.861  2.7803 25.475  6.2635 7.386158       6.852864 
1 1 1 5   4  20 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 5   4  21 o 46.213  4.6804 607.847   103.141 607.847   103.141 0.0000    0.0000  46.213  4.6804 ?       ?      ?              ?        
1 1 1 5   4  22 o 13.524  3.0584 59.287    25.903  86.437    33.126  16.565    41.554  16.784  4.1600 10.264  4.4843 6.519191       6.116732 
1 1 1 5   5  0  o 107.330 1.6848 2747.78   86.224  2706.18   121.488 2790.01   122.396 106.511 2.3920 108.149 2.3734 -1.637421      3.369623 
1 1 1 5   5  1  o 135.553 1.8690 4382.90   120.800 4319.98   170.065 4446.98   171.619 134.571 2.6502 136.535 2.6360 -1.964142      3.737915 
1 1 1 5   5  2  o 205.195 2.4145 10046.68  236.251 10067.69  334.346 10025.73  333.875 205.409 3.4135 204.980 3.4158 0.4286499      4.828996 
1 1 1 5   5  3  o 282.029 3.0897 18986.03  415.512 19093.75  588.754 18879.14  586.497 282.826 4.3655 281.232 4.3734 1.594482       6.179336 
1 1 1 5   5  4  o 266.431 2.9486 16940.94  374.604 17048.01  531.102 16834.94  528.447 267.269 4.1672 265.593 4.1726 1.675781       5.897126 
1 1 1 5   5  5  o 238.242 2.7010 13542.42  306.832 13392.35  431.467 13695.96  436.427 236.906 3.8193 239.577 3.8202 -2.670242      5.401967 
1 1 1 5   5  6  o 192.223 3.2796 8821.36   300.606 8754.27   424.668 8888.73   425.575 191.490 4.6507 192.956 4.6253 -1.466415      6.559145 
1 1 1 5   5  7  o 260.929 2.9181 16226.63  362.770 17089.02  525.296 15440.31  501.592 267.546 4.1174 254.311 4.1362 13.23488       5.836208 
1 1 1 5   5  8  o 143.753 3.8967 4934.93   267.116 4934.93   267.116 0.0000    0.0000  143.753 3.8967 ?       ?      ?              ?        
1 1 1 5   5  9  o 212.422 3.0510 10754.62  291.603 10906.40  505.856 10679.08  356.862 213.432 4.9703 211.413 3.5399 2.019012       6.102048 
1 1 1 5   5  10 o 245.162 2.7936 14379.65  326.538 14696.90  466.058 14073.74  457.646 247.819 3.9439 242.505 3.9576 5.313904       5.587175 
1 1 1 5   5  11 o 120.870 1.8558 3490.19   106.961 3532.38   151.667 3448.44   150.867 121.597 2.6157 120.142 2.6334 1.455025       3.711683 
1 1 1 5   5  12 o 100.314 2.5318 2410.80   120.868 2413.50   176.641 2408.43   165.745 100.352 3.6914 100.277 3.4662 0.7489014E-01  5.063684 
1 1 1 5   5  13 o 160.243 2.1299 6144.38   162.643 6457.86   234.186 5852.28   226.055 164.192 2.9911 156.294 3.0331 7.898331       4.259861 
1 1 1 5   5  14 o 94.237  2.5190 2127.05   113.198 0.0000    0.0000  2127.05   113.198 ?       ?      94.237  2.5190 ?              ?        
1 1 1 5   5  15 o 107.217 1.8672 2758.52   95.424  2875.31   136.199 2645.92   133.734 109.454 2.6095 104.980 2.6715 4.473503       3.734501 
1 1 1 5   5  16 o 108.520 1.9124 2827.25   98.841  3019.58   143.386 2653.10   136.439 112.036 2.6839 105.003 2.7249 7.033096       3.824729 
1 1 1 5   5  17 o 39.744  4.0800 430.494   60.943  348.616   123.591 456.798   70.051  36.120  7.4238 43.368  3.3874 -7.248478      8.160090 
1 1 1 5   5  18 o 37.307  3.1360 362.131   53.034  421.641   69.439  278.828   82.156  41.454  3.5128 33.159  5.1959 8.295647       6.271899 
1 1 1 5   5  19 o 43.480  2.5272 466.962   46.413  461.637   54.242  481.521   89.681  43.467  2.6169 43.493  4.3241 -0.2610016E-01 5.054334 
1 1 1 5   5  20 o 54.390  2.5025 730.758   64.905  730.758   64.905  0.0000    0.0000  54.390  2.5025 ?       ?      ?              ?        
1 1 1 5   5  21 f 44.336  4.9683 577.217   105.037 577.217   105.037 0.0000    0.0000  44.336  4.9683 ?       ?      ?              ?        
1 1 1 5   5  22 o 19.324  3.1486 118.745   28.105  120.026   36.538  116.890   43.984  19.995  3.9722 18.653  4.8865 1.341702       6.297275 
1 1 1 5   6  0  o 100.833 3.3041 2426.11   158.868 2426.11   158.868 0.0000    0.0000  100.833 3.3041 ?       ?      ?              ?        
1 1 1 5   6  1  o 211.683 2.4692 10692.11  249.242 10782.44  353.926 10603.24  351.055 212.570 3.4916 210.796 3.4925 1.773804       4.938499 
1 1 1 5   6  2  o 278.023 3.7353 18401.38  466.168 18640.24  812.328 18284.09  569.228 279.284 6.0996 276.763 4.3132 2.520355       7.470538 
1 1 1 5   6  3  o 292.485 3.8936 20343.50  511.112 20695.08  891.862 20171.55  623.691 294.274 6.3557 290.697 4.4993 3.577026       7.787112 
1 1 1 5   6  4  f 291.806 3.1791 20325.07  442.369 20318.89  625.280 20331.25  625.928 291.762 4.4943 291.850 4.4976 -0.8847046E-01 6.358262 
1 1 1 5   6  5  o 106.145 2.4099 2687.17   121.977 0.0000    0.0000  2687.17   121.977 ?       ?      106.145 2.4099 ?              ?        
1 1 1 5   6  6  f 235.681 3.8045 13241.78  427.124 14000.20  620.106 12557.14  589.170 242.090 5.3717 229.272 5.3890 12.81726       7.608936 
1 1 1 5   6  7  o 245.512 3.4435 14662.76  382.416 15287.88  476.916 13537.00  640.004 253.057 3.9522 237.967 5.6401 15.08977       6.886962 
1 1 1 5   6  8  o 117.026 2.5427 3267.86   141.895 3267.86   141.895 0.0000    0.0000  117.026 2.5427 ?       ?      ?              ?        
1 1 1 5   6  9  o 135.421 1.9245 4378.78   124.271 4415.95   175.526 4341.43   175.967 135.999 2.7066 134.844 2.7366 1.154358       3.849009 
1 1 1 5   6  10 o 138.221 2.7551 4563.83   181.591 4563.83   181.591 0.0000    0.0000  138.221 2.7551 ?       ?      ?              ?        
1 1 1 5   6  11 o 92.340  1.7410 2036.77   76.660  2031.56   108.217 2042.01   108.610 92.221  2.4608 92.458  2.4634 -0.2368011     3.481995 
1 1 1 5   6  12 o 128.430 2.3909 3970.18   137.700 3893.92   238.394 4008.36   168.687 127.396 3.9243 129.463 2.7325 -2.066971      4.781852 
1 1 1 5   6  13 o 89.409  1.7709 1911.38   75.426  2034.38   108.113 1794.75   105.279 92.215  2.4586 86.603  2.5493 5.612068       3.541756 
1 1 1 5   6  14 o 40.673  2.1076 397.117   40.869  396.659   57.256  397.593   58.355  40.651  2.9537 40.694  3.0072 -0.4286575E-01 4.215158 
1 1 1 5   6  15 o 62.021  1.8920 923.529   55.940  953.144   79.893  895.046   78.351  62.999  2.6595 61.043  2.6917 1.955582       3.783911 
1 1 1 5   6  16 o 82.873  1.8844 1648.92   74.347  1786.73   107.736 1523.62   102.729 86.184  2.6215 79.562  2.7077 6.621628       3.768821 
1 1 1 5   6  17 o 28.327  4.5882 226.902   53.080  167.597   114.668 243.075   59.882  25.153  8.2654 31.502  3.9864 -6.348536      9.176487 
1 1 1 5   6  18 o 25.148  3.3505 143.627   32.568  130.342   36.339  197.847   73.414  23.066  3.3039 27.230  5.8299 -4.163797      6.700969 
1 1 1 5   6  19 o 42.294  4.5304 460.453   91.369  0.0000    0.0000  460.453   91.369  ?       ?      42.294  4.5304 ?              ?        
1 1 1 5   6  20 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 5   6  21 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 5   6  22 o 14.285  4.5253 68.107    34.571  68.107    34.571  0.0000    0.0000  14.285  4.5253 ?       ?      ?              ?        
1 1 1 5   7  0  o 106.208 2.3757 2690.44   120.318 2690.44   120.318 0.0000    0.0000  106.208 2.3757 ?       ?      ?              ?        
1 1 1 5   7  1  f 137.124 2.6603 4485.07   173.950 4485.07   173.950 0.0000    0.0000  137.124 2.6603 ?       ?      ?              ?        
1 1 1 5   7  2  o 301.392 3.2676 21676.79  469.527 21207.99  656.609 22167.35  671.669 298.059 4.6198 304.725 4.6224 -6.666656      6.535204 
1 1 1 5   7  3  o 127.791 2.5813 3895.06   157.295 0.0000    0.0000  3895.06   157.295 ?       ?      127.791 2.5813 ?              ?        
1 1 1 5   7  4  o 320.392 3.4424 24506.79  525.927 24546.27  743.995 24467.37  743.552 320.650 4.8658 320.134 4.8708 0.5162354      6.884824 
1 1 1 5   7  5  o 111.023 1.7434 2932.82   92.089  3224.51   133.560 2668.49   127.143 116.273 2.4089 105.772 2.5208 10.50064       3.486702 
1 1 1 5   7  6  o 340.521 5.1503 27730.53  835.922 28710.48  1203.29 26816.49  1162.13 346.329 7.2862 334.712 7.2812 11.61737       10.30066 
1 1 1 5   7  7  o 173.067 3.1083 7122.98   255.911 7814.40   375.506 6523.33   349.697 180.878 4.3536 165.256 4.4376 15.62192       6.216640 
1 1 1 5   7  8  o 105.936 3.5393 2680.63   178.792 2680.63   178.792 0.0000    0.0000  105.936 3.5393 ?       ?      ?              ?        
1 1 1 5   7  9  o 161.475 2.1011 6228.52   161.777 6292.41   229.012 6164.88   228.564 162.303 2.9590 160.647 2.9837 1.655746       4.202183 
1 1 1 5   7  10 o 77.884  1.6986 1448.58   63.076  1453.95   88.613  1443.06   89.804  78.032  2.3815 77.737  2.4226 0.2946930      3.397133 
1 1 1 5   7  11 o 150.195 2.0440 5393.58   146.386 5430.12   206.939 5356.97   207.104 150.705 2.8796 149.684 2.9016 1.021667       4.087934 
1 1 1 5   7  12 o 116.210 2.2704 3116.09   117.443 3563.50   213.577 2922.16   140.609 121.887 3.6746 110.532 2.6677 11.35540       4.540896 
1 1 1 5   7  13 o 172.888 2.2290 7158.43   183.591 7591.67   265.261 6760.09   254.356 177.910 3.1267 167.867 3.1776 10.04286       4.457966 
1 1 1 5   7  14 o 48.277  1.9799 560.059   45.399  623.517   64.715  498.566   63.706  50.989  2.6616 45.566  2.9319 5.422802       3.959867 
1 1 1 5   7  15 o 53.754  2.0051 694.954   51.394  701.797   72.690  688.114   72.675  54.020  2.8219 53.487  2.8494 0.5337334      4.010265 
1 1 1 5   7  16 o 123.277 2.5098 3772.38   137.502 3944.61   168.888 3433.74   236.812 127.958 2.7679 118.596 4.1875 9.361603       5.019576 
1 1 1 5   7  17 o 75.115  2.5710 1401.07   84.913  1441.03   102.909 1315.82   150.306 77.187  2.7959 73.043  4.3154 4.144714       5.141947 
1 1 1 5   7  18 o 38.776  3.6623 530.221   44.689  648.496   51.782  185.044   88.461  51.843  2.0946 25.710  7.0188 26.13309       7.324643 
1 1 1 5   7  19 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 5   7  20 f 34.339  2.0588 296.938   33.656  274.927   46.949  320.209   48.273  32.983  2.9850 35.694  2.8361 -2.711067      4.117547 
1 1 1 5   7  21 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 5   7  22 o 8.8536  2.7919 4.6470    24.741  19.540    32.021  -17.4176  38.975  9.5799  4.0560 8.1273  3.8377 1.452610       5.583789 
1 1 1 5   8  0  o 124.429 2.5414 3692.85   150.794 3692.85   150.794 0.0000    0.0000  124.429 2.5414 ?       ?      ?              ?        
1 1 1 5   8  1  o 286.207 3.1281 19544.24  426.824 19072.47  596.605 20038.87  610.891 282.670 4.4261 289.743 4.4215 -7.073334      6.256219 
1 1 1 5   8  2  o 574.694 5.8874 79050.40  1613.36 79610.07  2290.11 78498.95  2273.25 576.713 8.3275 572.675 8.3245 4.037903       11.77474 
1 1 1 5   8  3  o 94.202  2.2831 2116.41   102.556 2116.41   102.556 0.0000    0.0000  94.202  2.2831 ?       ?      ?              ?        
1 1 1 5   8  4  o 198.166 2.3628 9363.54   223.198 9692.22   319.743 9051.18   311.709 201.556 3.3268 194.775 3.3561 6.780533       4.725550 
1 1 1 5   8  5  o 121.489 1.8042 3517.45   104.392 3770.59   149.919 3279.17   145.449 125.729 2.5006 117.248 2.6015 8.481003       3.608398 
1 1 1 5   8  6  o 218.567 3.6047 11359.04  374.768 12433.09  551.687 10438.71  510.687 228.117 5.0717 209.017 5.1238 19.09978       7.209398 
1 1 1 5   8  7  o 200.234 3.3853 9584.89   323.217 9665.87   456.753 9503.67   457.444 201.083 4.7635 199.384 4.8113 1.699631       6.770504 
1 1 1 5   8  8  o 186.301 2.2890 8290.53   203.344 8342.53   287.688 8238.61   287.457 186.886 3.2282 185.716 3.2459 1.169449       4.577945 
1 1 1 5   8  9  o 100.623 1.7339 2416.42   83.176  2348.78   116.306 2487.22   118.998 99.182  2.4592 102.064 2.4450 -2.882004      3.467817 
1 1 1 5   8  10 o 51.723  1.8050 641.838   44.317  696.693   61.824  583.864   63.558  54.011  2.4005 49.434  2.6962 4.577335       3.609972 
1 1 1 5   8  11 o 132.122 1.9328 4165.78   121.648 3929.14   168.261 4424.92   176.077 128.195 2.7525 136.048 2.7141 -7.853012      3.865584 
1 1 1 5   8  12 o 109.632 2.2860 2890.60   111.763 2909.46   136.094 2851.53   195.864 110.285 2.5879 108.980 3.7690 1.304306       4.571915 
1 1 1 5   8  13 o 62.019  2.3446 921.243   64.536  916.770   78.035  930.923   114.794 61.864  2.6453 62.174  3.8719 -0.3102264     4.689272 
1 1 1 5   8  14 o 12.381  3.4594 7.8206    32.576  49.467    48.385  -26.7120  44.059  15.153  5.3602 9.6090  4.3745 5.544410       6.918699 
1 1 1 5   8  15 o 54.797  2.6171 719.634   61.656  745.036   116.471 709.745   72.675  55.280  4.4185 54.313  2.8060 0.9662018      5.234185 
1 1 1 5   8  16 o 62.508  2.6008 952.880   70.099  942.896   130.216 956.954   83.180  62.015  4.4034 63.002  2.7688 -0.9871216     5.201538 
1 1 1 5   8  17 o 70.054  2.8325 1202.32   92.429  1234.15   148.087 1182.01   118.302 70.584  4.3998 69.524  3.5684 1.059166       5.664950 
1 1 1 5   8  18 o 64.239  3.0632 989.935   90.946  1249.97   153.521 849.334   112.886 70.221  4.5848 58.256  4.0637 11.96498       6.126460 
1 1 1 5   8  19 o 40.565  2.6647 405.303   51.545  0.0000    0.0000  405.303   51.545  ?       ?      40.565  2.6647 ?              ?        
1 1 1 5   8  20 f 15.908  3.7076 77.165    32.007  40.767    70.681  86.554    35.899  14.250  6.0293 17.567  4.3165 -3.316234      7.415169 
1 1 1 5   8  21 o 20.237  4.1653 120.289   38.854  0.0000    0.0000  120.289   38.854  ?       ?      20.237  4.1653 ?              ?        
1 1 1 5   9  0  o 205.749 2.4195 10095.27  237.325 10367.76  339.717 9835.52   331.684 208.460 3.4175 203.038 3.4258 5.421539       4.838985 
1 1 1 5   9  1  o 189.900 3.2374 8603.18   293.155 8603.18   293.155 0.0000    0.0000  189.900 3.2374 ?       ?      ?              ?        
1 1 1 5   9  2  o 391.258 4.1098 36555.14  766.641 35841.63  1072.83 37299.69  1095.92 387.358 5.8081 395.158 5.8161 -7.799438      8.219555 
1 1 1 5   9  3  o 169.502 2.1301 6853.77   172.173 6872.41   243.443 6835.12   243.535 169.732 3.0078 169.271 3.0171 0.4614410      4.260292 
1 1 1 5   9  4  o 102.948 2.3747 2527.79   116.574 2527.79   116.574 0.0000    0.0000  102.948 2.3747 ?       ?      ?              ?        
1 1 1 5   9  5  o 108.572 1.7362 2807.70   89.617  3125.51   129.402 2514.78   124.230 114.469 2.3707 102.675 2.5374 11.79427       3.472491 
1 1 1 5   9  6  o 120.413 3.6391 3461.48   208.952 3461.48   208.952 0.0000    0.0000  120.413 3.6391 ?       ?      ?              ?        
1 1 1 5   9  7  o 232.396 3.7760 12928.16  418.385 13236.18  595.701 12628.31  587.751 235.132 5.3129 229.660 5.3669 5.472336       7.551919 
1 1 1 5   9  8  o 61.141  1.6859 890.487   49.099  841.810   67.755  944.316   71.250  59.385  2.3927 62.897  2.3756 -3.512268      3.371731 
1 1 1 5   9  9  o 161.430 2.9635 6227.39   228.122 6227.39   228.122 0.0000    0.0000  161.430 2.9635 ?       ?      ?              ?        
1 1 1 5   9  10 o 104.197 1.7681 2593.13   87.837  2565.51   122.864 2622.01   125.624 103.631 2.4863 104.763 2.5147 -1.132576      3.536279 
1 1 1 5   9  11 o 146.884 2.0247 5160.88   141.806 5130.98   199.372 5191.51   201.737 146.455 2.8548 147.313 2.8719 -0.8584137     4.049390 
1 1 1 5   9  12 o 150.372 2.0581 5416.25   147.574 5405.90   208.013 5426.74   209.397 150.229 2.9037 150.515 2.9175 -0.2860107     4.116236 
1 1 1 5   9  13 o 72.514  2.2837 1249.62   72.885  1228.11   87.264  1299.24   132.540 71.597  2.5560 73.430  3.7852 -1.833282      4.567392 
1 1 1 5   9  14 o 64.293  1.8796 992.742   57.561  1052.03   81.741  934.426   81.071  66.209  2.5890 62.377  2.7256 3.832176       3.759260 
1 1 1 5   9  15 o 30.483  2.7857 226.742   40.211  257.024   56.887  196.503   56.847  32.564  3.6634 28.401  4.1975 4.163216       5.571352 
1 1 1 5   9  16 o 77.818  2.6624 1460.03   98.796  0.0000    0.0000  1460.03   98.796  ?       ?      77.818  2.6624 ?              ?        
1 1 1 5   9  17 o 52.760  2.5135 704.624   60.976  810.125   80.737  564.550   93.030  57.740  2.9324 47.780  4.0832 9.959850       5.027046 
1 1 1 5   9  18 o 24.969  3.2786 245.850   35.743  312.625   40.410  5.8141    76.616  35.877  2.3621 14.061  6.1170 21.81647       6.557200 
1 1 1 5   9  19 o 32.688  1.9686 265.196   30.661  270.334   42.813  259.786   43.931  33.044  2.7171 32.333  2.8494 0.7106323      3.937198 
1 1 1 5   9  20 o 16.446  3.0448 75.829    24.657  100.491   36.438  54.996    33.490  18.944  4.1486 13.948  4.4578 4.996369       6.089579 
1 1 1 5   9  21 o 18.290  3.3791 109.966   29.508  99.064    49.559  115.954   36.727  16.761  5.4298 19.819  4.0236 -3.057859      6.758145 
1 1 1 5   10 0  o 93.857  2.2872 2100.94   102.365 2100.94   102.365 0.0000    0.0000  93.857  2.2872 ?       ?      ?              ?        
1 1 1 5   10 1  o 181.145 3.1367 7827.91   270.950 7827.91   270.950 0.0000    0.0000  181.145 3.1367 ?       ?      ?              ?        
1 1 1 5   10 2  o 290.322 4.4798 20119.70  620.188 20119.70  620.188 0.0000    0.0000  290.322 4.4798 ?       ?      ?              ?        
1 1 1 5   10 3  o 248.081 2.7889 14675.53  329.769 15254.44  474.097 14132.92  458.997 252.817 3.9326 243.344 3.9556 9.472443       5.577786 
1 1 1 5   10 4  o 271.636 3.0040 17589.39  388.802 18483.73  562.339 16770.32  538.156 278.242 4.2383 265.030 4.2583 13.21158       6.008005 
1 1 1 5   10 5  o 138.500 1.9189 4573.12   126.613 4856.18   181.561 4305.16   176.654 142.670 2.6688 134.329 2.7578 8.340744       3.837707 
1 1 1 5   10 6  o 122.321 2.5769 3566.78   150.127 3819.25   217.207 3335.85   207.733 126.460 3.6020 118.182 3.6861 8.278168       5.153806 
1 1 1 5   10 7  o 85.676  2.3479 1744.03   95.658  1608.83   129.813 1904.69   141.503 82.062  3.3174 89.289  3.3234 -7.226875      4.695747 
1 1 1 5   10 8  o 157.402 2.0669 5919.06   155.130 5903.66   218.695 5934.65   220.085 157.197 2.9175 157.608 2.9284 -0.4108429     4.133703 
1 1 1 5   10 9  o 118.688 1.8242 3364.68   103.239 3327.83   145.153 3402.41   146.867 118.031 2.5790 119.346 2.5807 -1.314926      3.648430 
1 1 1 5   10 10 o 141.805 1.9846 4805.74   134.169 4704.48   187.466 4912.08   192.105 140.275 2.8026 143.336 2.8106 -3.060562      3.969149 
1 1 1 5   10 11 o 71.219  1.7398 1213.30   59.047  1232.56   82.473  1193.05   84.576  71.804  2.4087 70.635  2.5110 1.168388       3.479516 
1 1 1 5   10 12 o 258.434 2.9374 16092.42  361.961 16351.21  514.853 15839.50  508.978 260.495 4.1448 256.374 4.1634 4.120605       5.874770 
1 1 1 5   10 13 o 97.374  2.2955 2267.07   98.582  2245.54   118.452 2315.60   177.818 96.784  2.5666 97.965  3.8065 -1.180367      4.590940 
1 1 1 5   10 14 o 105.917 1.8529 2694.49   93.561  2768.61   132.660 2621.13   131.972 107.375 2.5909 104.459 2.6494 2.916069       3.705722 
1 1 1 5   10 15 o 92.879  1.8459 2075.06   81.747  2052.58   114.673 2098.29   116.566 92.370  2.6034 93.388  2.6176 -1.018318      3.691830 
1 1 1 5   10 16 o 25.031  3.5119 160.374   41.221  245.941   60.288  85.252    56.488  31.680  3.9908 18.383  5.7800 13.29776       7.023869 
1 1 1 5   10 17 o 47.280  2.3127 571.207   44.598  596.859   51.923  499.036   87.093  49.735  2.1893 44.826  4.0745 4.909512       4.625437 
1 1 1 5   10 18 o 45.267  2.3446 498.704   50.608  498.704   50.608  0.0000    0.0000  45.267  2.3446 ?       ?      ?              ?        
1 1 1 5   10 19 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 5   10 20 o 22.828  2.6954 143.947   27.477  202.197   39.953  91.666    37.850  27.964  2.9962 17.692  4.4815 10.27192       5.390788 
1 1 1 5   10 21 o 14.588  3.2107 70.011    24.949  62.032    37.171  76.553    33.657  13.679  4.7076 15.498  4.3672 -1.818806      6.421332 
1 1 1 5   11 0  o 39.546  2.1953 372.969   41.397  372.969   41.397  0.0000    0.0000  39.546  2.1953 ?       ?      ?              ?        
1 1 1 5   11 1  o 483.588 7.0651 55927.76  1629.21 55927.76  1629.21 0.0000    0.0000  483.588 7.0651 ?       ?      ?              ?        
1 1 1 5   11 2  o 185.680 2.2585 8222.51   199.925 8480.34   285.727 7975.20   279.838 188.532 3.1782 182.829 3.2098 5.702545       4.517078 
1 1 1 5   11 3  o 155.897 2.0300 5798.40   150.907 5860.08   213.523 5736.83   213.305 156.726 2.8571 155.068 2.8847 1.657867       4.060093 
1 1 1 5   11 4  o 265.970 2.9509 16884.57  374.163 17357.51  535.404 16433.11  523.104 269.610 4.1645 262.331 4.1817 7.279114       5.901703 
1 1 1 5   11 5  o 224.097 2.5933 11988.34  277.063 12334.58  395.807 11655.70  387.964 227.270 3.6523 220.924 3.6827 6.345779       5.186638 
1 1 1 5   11 6  o 61.504  2.0323 913.886   55.762  872.333   96.855  934.488   68.199  60.430  3.3611 62.578  2.2855 -2.147610      4.064552 
1 1 1 5   11 7  o 138.820 2.7405 4609.63   181.330 4598.86   252.606 4621.08   260.453 138.659 3.8205 138.980 3.9300 -0.3214722     5.480952 
1 1 1 5   11 8  o 159.356 2.0842 6068.35   158.375 6042.24   223.045 6094.90   224.918 159.011 2.9416 159.701 2.9535 -0.6899567     4.168466 
1 1 1 5   11 9  o 99.496  2.1224 2404.51   95.371  2490.32   118.504 2246.75   160.676 102.104 2.4339 96.888  3.4777 5.216438       4.244842 
1 1 1 5   11 10 f 137.859 2.3449 4420.31   144.925 4185.83   174.974 4932.64   258.640 132.295 2.7736 143.423 3.7818 -11.12759      4.689856 
1 1 1 5   11 11 o 78.341  2.0898 1483.44   73.893  1512.83   91.359  1427.84   125.654 79.534  2.4089 77.147  3.4156 2.386139       4.179648 
1 1 1 5   11 12 o 66.948  2.1029 1073.68   64.516  1069.46   80.702  1081.14   107.393 66.823  2.5326 67.073  3.3578 -0.2495804     4.205806 
1 1 1 5   11 13 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 5   11 14 o 114.447 2.7058 3149.58   147.667 0.0000    0.0000  3149.58   147.667 ?       ?      114.447 2.7058 ?              ?        
1 1 1 5   11 15 o 39.710  2.3566 381.380   43.920  477.474   64.230  296.990   60.191  44.455  3.0299 34.964  3.6102 9.491047       4.713139 
1 1 1 5   11 16 o 38.311  2.8027 368.974   49.597  403.413   64.737  320.034   77.172  40.692  3.3363 35.929  4.5043 4.762699       5.605318 
1 1 1 5   11 17 f 28.752  3.3331 244.020   35.806  274.935   41.610  155.796   70.291  33.636  2.5943 23.868  6.1406 9.767859       6.666152 
1 1 1 5   11 18 o 52.430  2.4866 672.968   62.168  672.968   62.168  0.0000    0.0000  52.430  2.4866 ?       ?      ?              ?        
1 1 1 5   11 19 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 5   11 20 o 34.034  2.0228 301.181   32.681  330.756   46.150  271.433   46.285  35.866  2.6984 32.202  3.0142 3.663986       4.045569 
1 1 1 5   11 21 o 48.362  2.6730 625.209   61.644  625.209   61.644  0.0000    0.0000  48.362  2.6730 ?       ?      ?              ?        
1 1 1 5   12 0  o 170.117 3.0184 6904.15   244.855 6904.15   244.855 0.0000    0.0000  170.117 3.0184 ?       ?      ?              ?        
1 1 1 5   12 1  f 150.766 2.8103 5422.62   202.039 5422.62   202.039 0.0000    0.0000  150.766 2.8103 ?       ?      ?              ?        
1 1 1 5   12 2  o 230.987 2.6458 12709.90  291.123 13493.36  422.138 11999.34  402.019 237.763 3.7233 224.211 3.7602 13.55136       5.291684 
1 1 1 5   12 3  f 140.450 1.9232 4704.15   128.722 4944.36   184.076 4474.27   180.072 143.958 2.6815 136.941 2.7576 7.016922       3.846403 
1 1 1 5   12 4  o 197.887 2.3637 9346.36   223.011 9177.87   312.277 9521.73   318.588 196.067 3.3400 199.706 3.3455 -3.638718      4.727373 
1 1 1 5   12 5  f 149.369 1.9933 5326.57   141.967 5346.85   200.011 5305.98   201.540 149.657 2.8027 149.082 2.8350 0.5753632      3.986528 
1 1 1 5   12 6  o 134.708 1.9005 4333.04   122.059 4439.30   173.184 4228.16   172.056 136.351 2.6636 133.065 2.7116 3.285599       3.800989 
1 1 1 5   12 7  o 74.537  2.3383 1328.05   82.788  1325.66   112.219 1330.91   122.633 74.472  3.1600 74.601  3.4473 -0.1293106     4.676514 
1 1 1 5   12 8  o 164.612 2.1218 6477.88   166.549 6535.88   235.781 6420.12   235.292 165.349 2.9904 163.875 3.0110 1.473846       4.243643 
1 1 1 5   12 9  o 183.962 2.2805 8096.47   200.015 7934.78   279.803 8265.43   286.027 182.085 3.2225 185.839 3.2277 -3.753983      4.560978 
1 1 1 5   12 10 o 74.909  1.6942 1341.73   60.503  1369.02   85.373  1314.20   85.758  75.676  2.3658 74.141  2.4257 1.535515       3.388352 
1 1 1 5   12 11 o 87.054  3.3780 1819.58   140.228 0.0000    0.0000  1819.58   140.228 ?       ?      87.054  3.3780 ?              ?        
1 1 1 5   12 12 o 183.671 2.3127 8112.63   202.554 8118.35   285.819 8106.86   287.095 183.740 3.2622 183.601 3.2792 0.1382294      4.625466 
1 1 1 5   12 13 o 140.012 2.8736 4720.55   191.088 4391.69   256.590 5130.06   286.327 134.614 3.9973 145.411 4.1294 -10.79764      5.747181 
1 1 1 5   12 14 o 37.738  2.2724 343.943   40.889  338.393   57.384  349.667   58.276  37.429  3.2152 38.047  3.2121 -0.6188087     4.544771 
1 1 1 5   12 15 o 49.593  2.0920 595.219   49.394  584.770   71.537  604.740   68.284  49.155  3.0520 50.032  2.8621 -0.8771210     4.184065 
1 1 1 5   12 16 o 32.053  2.9799 254.426   45.340  251.348   61.140  258.186   67.584  31.893  4.0201 32.213  4.3998 -0.3192368     5.959847 
1 1 1 5   12 17 o 16.290  3.7318 61.449    27.665  57.055    30.626  80.935    64.490  14.823  4.1619 17.756  6.1956 -2.932872      7.463666 
1 1 1 5   12 18 o 13.955  4.1249 51.606    29.361  51.606    29.361  0.0000    0.0000  13.955  4.1249 ?       ?      ?              ?        
1 1 1 5   12 19 o 28.917  2.1623 214.111   29.786  225.002   42.200  203.297   42.049  29.700  2.9797 28.134  3.1343 1.566456       4.324629 
1 1 1 5   12 20 o 35.087  2.0939 326.498   34.773  368.130   49.197  284.931   49.157  37.572  2.7459 32.603  3.1620 4.969616       4.187836 
1 1 1 5   13 0  o 63.206  2.1673 952.883   65.322  952.883   65.322  0.0000    0.0000  63.206  2.1673 ?       ?      ?              ?        
1 1 1 5   13 1  o 200.092 2.3790 9555.26   226.986 9593.07   321.333 9517.60   320.681 200.488 3.3611 199.697 3.3676 0.7906494      4.757939 
1 1 1 5   13 2  o 58.058  2.1251 804.056   58.834  804.056   58.834  0.0000    0.0000  58.058  2.1251 ?       ?      ?              ?        
1 1 1 5   13 3  o 162.008 2.9262 6264.85   226.060 6264.85   226.060 0.0000    0.0000  162.008 2.9262 ?       ?      ?              ?        
1 1 1 5   13 4  o 213.974 2.5019 10938.51  255.260 11099.27  362.254 10779.96  359.743 215.537 3.5246 212.411 3.5517 3.126373       5.003718 
1 1 1 5   13 5  o 176.725 2.2035 7461.64   185.682 7570.99   262.969 7352.91   262.219 178.019 3.0978 175.432 3.1345 2.586838       4.407030 
1 1 1 5   13 6  o 142.214 1.9518 4827.16   132.303 4655.77   184.185 5009.87   190.169 139.607 2.7667 144.820 2.7538 -5.212936      3.903589 
1 1 1 5   13 7  o 74.632  2.3055 1332.40   81.836  1337.39   111.892 1326.67   120.000 74.790  3.1374 74.473  3.3791 0.3169327      4.611033 
1 1 1 5   13 8  o 89.394  1.6892 1908.81   72.003  1886.71   101.228 1931.45   102.439 88.870  2.3887 89.918  2.3891 -1.047646      3.378436 
1 1 1 5   13 9  o 90.315  2.4073 1949.60   103.674 1949.60   103.674 0.0000    0.0000  90.315  2.4073 ?       ?      ?              ?        
1 1 1 5   13 10 o 68.826  1.6932 1133.23   55.538  1181.68   78.759  1085.31   78.328  70.293  2.3497 67.358  2.4386 2.935379       3.386414 
1 1 1 5   13 11 o 86.007  2.5389 1800.00   102.923 1581.53   150.967 1989.72   140.686 81.003  3.9084 91.011  3.2417 -10.00786      5.077820 
1 1 1 5   13 12 o 37.287  2.1874 334.538   38.872  339.062   54.330  329.793   55.639  37.552  3.0341 37.023  3.1516 0.5291405      4.374739 
1 1 1 5   13 13 o 69.314  2.6167 1175.19   84.645  1227.25   110.495 1101.25   131.687 71.314  3.2493 67.315  4.1025 3.999100       5.233387 
1 1 1 5   13 14 o 68.526  1.8491 1129.91   60.381  1189.23   86.291  1073.00   84.520  70.298  2.5742 66.755  2.6552 3.543427       3.698178 
1 1 1 5   13 15 o 60.967  2.2323 908.856   63.097  931.300   80.941  874.091   100.740 62.071  2.7346 59.863  3.5291 2.207699       4.464579 
1 1 1 5   13 16 o 22.560  4.7483 135.442   50.561  141.361   99.945  133.407   58.615  22.761  7.7214 22.359  5.5287 0.4021320      9.496617 
1 1 1 5   13 17 o 34.997  2.5393 285.986   36.780  266.466   41.986  350.380   76.258  32.977  2.6700 37.017  4.3202 -4.039719      5.078634 
1 1 1 5   13 18 o 35.687  2.1990 305.297   36.084  265.170   44.451  382.829   61.788  32.567  2.8624 38.808  3.3389 -6.240631      4.397900 
1 1 1 5   13 19 o 31.629  2.0369 256.934   30.629  257.972   41.827  255.734   44.975  31.791  2.7591 31.467  2.9973 0.3244724      4.073898 
1 1 1 5   13 20 o 19.384  2.7441 108.718   24.891  71.023    33.286  156.541   37.491  14.956  4.3838 23.812  3.3018 -8.855739      5.488134 
1 1 1 5   14 0  o 108.223 2.4152 2794.30   124.638 2794.30   124.638 0.0000    0.0000  108.223 2.4152 ?       ?      ?              ?        
1 1 1 5   14 1  f 231.067 3.7369 12752.41  411.748 12752.41  411.748 0.0000    0.0000  231.067 3.7369 ?       ?      ?              ?        
1 1 1 5   14 2  o 140.090 1.9187 4683.04   128.150 4614.84   179.276 4754.31   183.254 139.048 2.7038 141.132 2.7230 -2.084351      3.837351 
1 1 1 5   14 3  o 54.890  2.2808 719.021   59.697  0.0000    0.0000  719.021   59.697  ?       ?      54.890  2.2808 ?              ?        
1 1 1 5   14 4  o 120.890 2.5285 3489.25   145.758 3489.25   145.758 0.0000    0.0000  120.890 2.5285 ?       ?      ?              ?        
1 1 1 5   14 5  o 173.146 2.1746 7164.65   179.536 7151.09   252.617 7178.48   255.208 172.982 3.0625 173.310 3.0881 -0.3275604     4.349166 
1 1 1 5   14 6  o 176.209 2.2045 7422.53   185.221 7364.13   260.089 7482.62   263.836 175.507 3.1077 176.910 3.1275 -1.403290      4.409017 
1 1 1 5   14 7  o 130.561 2.6806 4085.61   166.627 4374.43   236.835 3802.51   234.475 135.151 3.6749 125.971 3.9034 9.180222       5.361125 
1 1 1 5   14 8  o 189.825 2.3226 8626.32   210.207 8473.31   294.424 8785.42   300.216 188.109 3.2823 191.541 3.2869 -3.432007      4.645175 
1 1 1 5   14 9  o 156.437 2.0743 5859.88   154.730 5802.23   217.273 5919.21   220.402 155.658 2.9272 157.216 2.9399 -1.558228      4.148693 
1 1 1 5   14 10 o 94.686  2.4654 2146.06   111.315 0.0000    0.0000  2146.06   111.315 ?       ?      94.686  2.4654 ?              ?        
1 1 1 5   14 11 o 161.857 3.0541 6328.61   235.417 6649.62   343.719 6044.97   323.096 165.695 4.3502 158.018 4.2879 7.677765       6.108229 
1 1 1 5   14 12 o 55.158  1.8852 730.806   49.584  733.026   69.995  728.570   70.250  55.244  2.6571 55.073  2.6750 0.1709061      3.770377 
1 1 1 5   14 13 f 107.908 2.6617 2831.89   136.378 2895.45   185.826 2757.69   200.776 109.321 3.5647 106.494 3.9537 2.826767       5.323412 
1 1 1 5   14 14 o 75.535  1.8556 1374.69   66.813  1397.10   95.998  1353.62   93.046  76.125  2.6445 74.944  2.6036 1.181198       3.711133 
1 1 1 5   14 15 o 52.628  2.0777 667.498   45.671  661.921   52.997  683.591   90.026  52.435  2.1196 52.820  3.5743 -0.3842888     4.155484 
1 1 1 5   14 16 o 39.114  4.3017 416.139   68.256  394.801   129.290 424.385   80.369  37.100  7.5646 41.128  4.0980 -4.027351      8.603317 
1 1 1 5   14 17 o 19.359  3.5009 89.364    28.364  76.501    32.163  134.361   60.156  16.975  4.0331 21.744  5.7236 -4.769072      7.001833 
1 1 1 5   14 18 o 25.455  2.6582 176.426   29.663  192.245   37.762  150.935   47.935  27.604  2.8689 23.306  4.4759 4.297663       5.316405 
1 1 1 5   14 19 o 17.070  3.0339 85.971    24.642  80.462    33.765  92.248    36.046  16.492  4.2626 17.648  4.3185 -1.155830      6.067847 
1 1 1 5   14 20 o 12.395  3.0105 47.985    22.949  25.556    32.191  71.162    32.724  10.101  4.1546 14.689  4.3578 -4.588737      6.020907 
1 1 1 5   15 0  o 158.166 2.0495 5968.38   154.508 5734.87   215.497 6215.40   221.647 154.983 2.9159 161.348 2.8808 -6.365112      4.098981 
1 1 1 5   15 1  o 180.769 3.1427 7805.02   270.899 7805.02   270.899 0.0000    0.0000  180.769 3.1427 ?       ?      ?              ?        
1 1 1 5   15 2  o 52.603  1.5836 663.315   39.506  694.988   53.958  626.718   58.000  53.966  2.0968 51.240  2.3738 2.725555       3.167228 
1 1 1 5   15 3  o 146.575 1.9692 5130.61   137.618 5071.11   192.697 5192.55   196.604 145.709 2.7734 147.441 2.7963 -1.732086      3.938405 
1 1 1 5   15 4  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 5   15 5  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 5   15 6  o 180.920 2.2418 7829.76   193.400 7801.02   272.210 7859.06   274.827 180.586 3.1611 181.253 3.1797 -0.6670685     4.483668 
1 1 1 5   15 7  o 206.643 3.4922 10274.11  343.997 10093.28  478.946 10466.79  494.391 204.780 4.9048 208.507 4.9724 -3.727371      6.984386 
1 1 1 5   15 8  o 141.232 1.9631 4772.03   132.181 4657.23   185.055 4891.60   188.867 139.497 2.7820 142.967 2.7704 -3.469147      3.926117 
1 1 1 5   15 9  o 104.285 1.7592 2601.64   87.457  2518.16   122.347 2688.86   125.063 102.573 2.5014 105.997 2.4743 -3.423958      3.518399 
1 1 1 5   15 10 o 87.325  1.7305 1825.87   72.039  1766.65   100.849 1887.57   102.941 85.877  2.4627 88.773  2.4318 -2.895386      3.460999 
1 1 1 5   15 11 o 110.939 2.6263 2972.23   138.434 2991.04   204.913 2956.44   187.762 111.201 3.8644 110.677 3.5577 0.5242920      5.252672 
1 1 1 5   15 12 o 35.532  2.2231 303.533   37.581  333.780   54.770  276.622   51.662  37.207  3.0870 33.858  3.1999 3.349266       4.446227 
1 1 1 5   15 13 o 47.956  2.8746 543.546   64.207  483.960   80.951  644.615   105.429 44.593  3.8069 51.318  4.3083 -6.725574      5.749284 
1 1 1 5   15 14 f 64.364  2.0430 1040.43   54.679  1084.12   64.158  924.452   104.527 67.182  2.0027 61.547  3.5616 5.634632       4.086013 
1 1 1 5   15 15 o 29.015  3.1878 257.316   33.138  296.345   38.370  142.767   65.734  35.017  2.2979 23.014  5.9471 12.00250       6.375635 
1 1 1 5   15 16 o 37.205  4.2272 336.100   68.177  475.496   133.927 287.340   79.209  41.216  6.8143 33.193  5.0043 8.023140       8.454453 
1 1 1 5   15 17 o 11.835  3.3403 5.4662    23.680  -8.8684   26.200  69.421    55.340  7.6695  3.4435 16.000  5.7248 -8.330688      6.680626 
1 1 1 5   15 18 o 33.700  2.3218 296.891   35.448  300.129   44.120  290.994   59.539  34.431  2.6872 32.969  3.7871 1.461590       4.643656 
1 1 1 5   15 19 o 23.763  2.3973 155.618   26.947  162.096   36.584  147.935   39.842  24.539  3.1264 22.986  3.6350 1.553871       4.794548 
1 1 1 5   16 0  o 190.915 3.2633 8710.67   297.082 8710.67   297.082 0.0000    0.0000  190.915 3.2633 ?       ?      ?              ?        
1 1 1 5   16 1  o 91.176  2.2822 1984.46   99.222  1984.46   99.222  0.0000    0.0000  91.176  2.2822 ?       ?      ?              ?        
1 1 1 5   16 2  o 219.059 2.5522 11471.20  266.496 11927.59  382.071 11038.78  371.900 223.304 3.5881 214.815 3.6306 8.489319       5.104496 
1 1 1 5   16 3  o 93.789  2.3081 2100.29   103.224 2100.29   103.224 0.0000    0.0000  93.789  2.3081 ?       ?      ?              ?        
1 1 1 5   16 4  o 143.487 2.7425 4919.90   187.650 4919.90   187.650 0.0000    0.0000  143.487 2.7425 ?       ?      ?              ?        
1 1 1 5   16 5  o 117.050 1.7976 3275.06   100.296 3352.73   141.120 3195.78   142.570 118.458 2.4983 115.643 2.5854 2.814644       3.595244 
1 1 1 5   16 6  o 129.680 2.6382 4020.72   163.138 4020.72   163.138 0.0000    0.0000  129.680 2.6382 ?       ?      ?              ?        
1 1 1 5   16 7  o 68.354  2.3701 1102.50   76.441  1005.56   99.694  1240.80   119.080 64.779  3.2274 71.930  3.4717 -7.150902      4.740171 
1 1 1 5   16 8  o 85.951  1.6820 1767.04   68.932  1745.83   96.658  1788.99   98.333  85.427  2.3728 86.475  2.3847 -1.048134      3.364040 
1 1 1 5   16 9  o 48.585  1.7522 565.424   40.589  556.280   57.445  574.540   57.359  48.191  2.4998 48.979  2.4559 -0.7884750     3.504328 
1 1 1 5   16 10 o 98.298  1.7684 2315.57   82.849  2212.78   115.714 2423.69   118.675 96.056  2.5263 100.541 2.4753 -4.485268      3.536874 
1 1 1 5   16 11 o 61.009  2.6225 912.980   74.133  846.247   117.278 957.388   95.671  59.007  4.1681 63.012  3.1840 -4.005459      5.245061 
1 1 1 5   16 12 o 48.851  1.8993 574.436   44.240  574.643   62.969  574.234   62.170  48.857  2.7028 48.845  2.6692 0.1161575E-01  3.798628 
1 1 1 5   16 13 o 83.754  3.3670 1704.01   134.473 1704.01   134.473 0.0000    0.0000  83.754  3.3670 ?       ?      ?              ?        
1 1 1 5   16 14 f 52.818  2.2338 679.567   54.988  678.115   70.677  681.795   87.528  52.869  2.8035 52.767  3.4786 0.1015854      4.467654 
1 1 1 5   16 15 o 60.846  2.0983 896.959   53.229  886.156   61.685  928.460   105.332 60.531  2.1371 61.160  3.6117 -0.6288681     4.196589 
1 1 1 5   16 16 o 35.450  2.6789 291.143   43.198  210.030   53.034  451.072   74.468  28.709  3.8739 42.192  3.7014 -13.48221      5.357893 
1 1 1 5   16 17 o 11.399  3.2681 24.250    24.162  26.687    27.000  14.450    54.138  10.772  3.9776 12.025  5.1865 -1.252323      6.536143 
1 1 1 5   16 18 o 25.058  2.9373 182.439   31.235  192.673   38.280  162.054   54.028  27.215  2.9498 22.902  5.0802 4.312611       5.874501 
1 1 1 5   16 19 o 27.354  2.3109 206.345   29.953  187.426   39.729  231.263   45.595  25.994  3.2051 28.715  3.3299 -2.720791      4.621791 
1 1 1 5   17 0  o 135.324 2.6637 4374.38   171.885 4374.38   171.885 0.0000    0.0000  135.324 2.6637 ?       ?      ?              ?        
1 1 1 5   17 1  o 57.389  1.5395 784.541   42.061  724.381   58.116  850.714   60.951  55.083  2.2126 59.695  2.1412 -4.612839      3.079014 
1 1 1 5   17 2  o 26.549  1.8673 168.272   23.493  167.228   31.467  169.587   35.311  26.459  2.4940 26.639  2.7797 -0.1800880     3.734558 
1 1 1 5   17 3  o 144.253 2.7511 4973.46   189.242 4973.46   189.242 0.0000    0.0000  144.253 2.7511 ?       ?      ?              ?        
1 1 1 5   17 4  o 128.589 2.6025 3952.08   159.577 3952.08   159.577 0.0000    0.0000  128.589 2.6025 ?       ?      ?              ?        
1 1 1 5   17 5  o 136.222 2.3275 4404.63   142.205 4329.22   173.087 4561.24   249.444 134.545 2.6978 137.898 3.7934 -3.353455      4.654930 
1 1 1 5   17 6  o 100.602 1.7164 2418.15   82.303  2352.31   114.340 2488.95   118.562 99.184  2.4176 102.021 2.4371 -2.837654      3.432799 
1 1 1 5   17 7  o 124.511 2.6354 3723.40   156.240 3662.30   214.420 3792.56   228.129 123.446 3.6425 125.576 3.8097 -2.129654      5.270872 
1 1 1 5   17 8  o 46.455  1.7584 517.203   38.917  527.005   54.231  506.796   55.879  46.914  2.4242 45.995  2.5477 0.9185791      3.516766 
1 1 1 5   17 9  o 52.764  1.7541 665.867   43.967  588.437   60.692  751.372   63.779  49.533  2.5695 55.995  2.3886 -6.461533      3.508275 
1 1 1 5   17 10 o 53.076  1.8101 676.064   45.770  636.408   64.007  717.559   65.474  51.477  2.6075 54.675  2.5113 -3.197922      3.620211 
1 1 1 5   17 11 o 52.520  2.7680 694.462   65.680  584.480   106.700 761.558   83.340  48.867  4.5790 56.173  3.1113 -7.306118      5.535994 
1 1 1 5   17 12 o 35.947  2.2144 312.843   37.918  310.089   54.740  315.383   52.574  35.781  3.2082 36.112  3.0531 -0.3307152     4.428747 
1 1 1 5   17 13 o 30.779  2.5841 228.876   37.927  228.876   37.927  0.0000    0.0000  30.779  2.5841 ?       ?      ?              ?        
1 1 1 5   17 14 o 68.477  2.2545 1184.32   70.303  1295.86   90.005  1009.78   112.593 73.058  2.5835 63.895  3.6954 9.163353       4.508968 
1 1 1 5   17 15 o 50.930  2.4610 658.269   58.236  708.424   76.371  588.587   90.020  53.587  2.9887 48.272  3.9107 5.315357       4.922022 
1 1 1 5   17 16 o 43.301  2.4376 520.616   42.135  572.596   49.628  386.383   79.751  48.373  2.1515 38.229  4.3748 10.14424       4.875244 
1 1 1 5   17 17 o 23.435  2.2128 141.806   24.721  139.409   34.478  144.342   35.465  23.242  3.1109 23.628  3.1477 -0.3861923     4.425599 
1 1 1 5   17 18 o 18.110  3.9042 95.680    32.722  95.680    32.722  0.0000    0.0000  18.110  3.9042 ?       ?      ?              ?        
1 1 1 5   18 0  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 5   18 1  o 112.861 1.7423 3042.89   93.760  3024.10   131.733 3062.19   133.476 112.508 2.4554 113.213 2.4724 -0.7046509     3.484556 
1 1 1 5   18 2  o 55.466  1.5401 734.730   40.702  733.619   56.456  735.933   58.735  55.425  2.1361 55.508  2.2190 -0.8370590E-01 3.080099 
1 1 1 5   18 3  o 111.762 2.4510 2985.27   130.621 2985.27   130.621 0.0000    0.0000  111.762 2.4510 ?       ?      ?              ?        
1 1 1 5   18 4  o 48.290  2.2337 557.261   51.435  557.261   51.435  0.0000    0.0000  48.290  2.2337 ?       ?      ?              ?        
1 1 1 5   18 5  o 96.216  3.3454 2220.29   153.488 0.0000    0.0000  2220.29   153.488 ?       ?      96.216  3.3454 ?              ?        
1 1 1 5   18 6  o 64.834  1.6272 1004.51   50.268  980.647   69.501  1030.68   72.794  64.030  2.2763 65.638  2.3257 -1.608566      3.254303 
1 1 1 5   18 7  o 34.467  2.8085 268.701   44.069  230.975   53.506  348.264   77.704  30.974  3.6226 37.960  4.2928 -6.985809      5.617033 
1 1 1 5   18 8  o 52.541  1.7043 661.512   42.642  615.922   59.736  708.882   60.891  50.688  2.4714 54.394  2.3476 -3.705185      3.408690 
1 1 1 5   18 9  o 96.632  2.4930 2240.95   114.873 0.0000    0.0000  2240.95   114.873 ?       ?      96.632  2.4930 ?              ?        
1 1 1 5   18 10 f 125.921 2.6986 3814.50   162.037 3814.50   162.037 0.0000    0.0000  125.921 2.6986 ?       ?      ?              ?        
1 1 1 5   18 11 f 42.038  3.2256 498.047   50.918  325.206   101.651 555.941   58.831  36.019  5.9183 48.056  2.5673 -12.03728      6.451140 
1 1 1 5   18 12 o 40.884  2.3655 410.974   45.144  430.256   59.023  383.793   70.078  42.146  2.9368 39.622  3.7091 2.524830       4.731019 
1 1 1 5   18 13 o 87.134  2.3541 1834.96   97.813  1834.96   97.813  0.0000    0.0000  87.134  2.3541 ?       ?      ?              ?        
1 1 1 5   18 14 o 44.142  2.5765 495.297   53.013  563.304   71.628  412.919   78.834  47.807  3.1421 40.477  4.0843 7.329098       5.153051 
1 1 1 5   18 15 o 31.972  3.3361 339.995   38.192  424.606   45.772  146.091   69.292  41.664  2.3039 22.280  6.2618 19.38391       6.672208 
1 1 1 5   18 16 o 43.199  3.9588 494.786   81.550  0.0000    0.0000  494.786   81.550  ?       ?      43.199  3.9588 ?              ?        
1 1 1 5   18 17 f 26.797  2.2409 191.719   28.188  213.473   38.488  166.548   41.400  28.736  2.8088 24.859  3.4924 3.876183       4.481806 
1 1 1 5   18 18 o 24.403  3.1202 163.957   36.308  163.957   36.308  0.0000    0.0000  24.403  3.1202 ?       ?      ?              ?        
1 1 1 5   19 0  o 101.886 2.3628 2480.50   114.796 2480.50   114.796 0.0000    0.0000  101.886 2.3628 ?       ?      ?              ?        
1 1 1 5   19 1  o 45.561  2.1556 495.898   46.831  495.898   46.831  0.0000    0.0000  45.561  2.1556 ?       ?      ?              ?        
1 1 1 5   19 2  o 49.678  1.5537 589.806   36.765  591.494   50.833  587.955   53.236  49.755  2.1425 49.601  2.2508 0.1544762      3.107471 
1 1 1 5   19 3  o 74.204  2.2125 1316.10   78.286  1316.10   78.286  0.0000    0.0000  74.204  2.2125 ?       ?      ?              ?        
1 1 1 5   19 4  o 57.704  2.1978 796.125   60.474  796.125   60.474  0.0000    0.0000  57.704  2.1978 ?       ?      ?              ?        
1 1 1 5   19 5  o 53.047  3.2597 675.667   82.454  0.0000    0.0000  675.667   82.454  ?       ?      53.047  3.2597 ?              ?        
1 1 1 5   19 6  o 60.244  1.6320 868.539   46.862  857.541   65.128  880.346   67.480  59.851  2.2820 60.636  2.3338 -0.7849770     3.264047 
1 1 1 5   19 7  o 108.440 3.4289 2833.74   177.304 2833.74   177.304 0.0000    0.0000  108.440 3.4289 ?       ?      ?              ?        
1 1 1 5   19 8  o 126.568 2.6657 3848.30   160.889 3848.30   160.889 0.0000    0.0000  126.568 2.6657 ?       ?      ?              ?        
1 1 1 5   19 9  o 72.382  2.4449 1258.29   84.387  1258.29   84.387  0.0000    0.0000  72.382  2.4449 ?       ?      ?              ?        
1 1 1 5   19 10 o 91.380  2.5176 2009.00   109.704 0.0000    0.0000  2009.00   109.704 ?       ?      91.380  2.5176 ?              ?        
1 1 1 5   19 11 o 68.537  3.2592 1140.92   106.517 0.0000    0.0000  1140.92   106.517 ?       ?      68.537  3.2592 ?              ?        
1 1 1 5   19 12 o 113.188 3.6640 3148.76   197.759 0.0000    0.0000  3148.76   197.759 ?       ?      113.188 3.6640 ?              ?        
1 1 1 5   19 13 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 5   19 14 o 69.250  2.1669 1277.43   62.203  1397.29   74.221  994.576   114.017 75.864  2.0517 62.637  3.8173 13.22750       4.333739 
1 1 1 5   19 15 o 31.201  2.5052 235.036   33.168  217.876   38.392  285.547   65.866  29.555  2.7241 32.847  4.2051 -3.292549      5.010365 
1 1 1 5   19 16 o 21.019  2.3709 116.092   23.752  114.771   33.019  117.509   34.194  20.920  3.3099 21.118  3.3955 -0.1978951     4.741863 
1 1 1 5   19 17 o 16.757  3.0500 87.571    24.638  95.571    32.872  77.317    37.219  18.005  3.9383 15.508  4.6582 2.496856       6.099963 
1 1 1 5   20 0  o 111.736 2.4444 2985.89   130.240 2985.89   130.240 0.0000    0.0000  111.736 2.4444 ?       ?      ?              ?        
1 1 1 5   20 1  o 52.535  1.5264 659.401   38.214  651.665   52.988  667.784   55.164  52.216  2.1281 52.854  2.1888 -0.6380653     3.052795 
1 1 1 5   20 2  o 98.522  2.3350 2321.79   109.699 2321.79   109.699 0.0000    0.0000  98.522  2.3350 ?       ?      ?              ?        
1 1 1 5   20 3  o 82.258  1.6281 1620.82   63.735  1741.59   90.245  1500.64   90.025  85.329  2.2179 79.187  2.3841 6.142303       3.256246 
1 1 1 5   20 4  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 5   20 5  o 46.543  2.4950 517.681   55.148  574.128   82.527  472.137   74.130  48.815  3.5454 44.272  3.5114 4.543282       4.989972 
1 1 1 5   20 6  o 36.742  1.8687 323.785   32.719  317.693   45.308  330.424   47.299  36.384  2.6114 37.100  2.6735 -0.7160835     3.737302 
1 1 1 5   20 7  o 132.143 3.7467 4227.21   236.086 4227.21   236.086 0.0000    0.0000  132.143 3.7467 ?       ?      ?              ?        
1 1 1 5   20 8  o 47.159  2.5326 534.472   56.953  534.472   56.953  0.0000    0.0000  47.159  2.5326 ?       ?      ?              ?        
1 1 1 5   20 9  o 50.056  1.8381 603.070   43.867  609.148   62.716  597.248   61.381  50.300  2.6148 49.812  2.5842 0.4880905      3.676262 
1 1 1 5   20 10 o 73.658  2.1135 1340.96   71.399  1428.11   91.245  1203.32   114.669 76.983  2.4856 70.333  3.4190 6.649437       4.227075 
1 1 1 5   20 11 o 80.517  1.9177 1527.40   65.367  1478.51   75.994  1666.45   128.164 78.391  2.0330 82.643  3.2522 -4.252716      3.835340 
1 1 1 5   20 12 o 42.424  2.3020 440.811   46.295  428.027   61.835  457.117   69.835  41.785  3.1033 43.063  3.4008 -1.278183      4.603926 
1 1 1 5   20 13 o 70.422  3.4270 1237.85   115.081 0.0000    0.0000  1237.85   115.081 ?       ?      70.422  3.4270 ?              ?        
1 1 1 5   20 14 o 55.426  2.4809 812.459   62.618  968.352   83.578  612.984   94.542  62.366  2.8104 48.486  4.0891 13.87947       4.961726 
1 1 1 5   20 15 o 16.082  3.4732 73.010    26.701  70.495    30.837  80.545    53.374  15.887  4.0565 16.278  5.6388 -0.3917189     6.946301 
1 1 1 5   20 16 o 28.026  2.0458 205.624   27.340  206.294   38.625  204.951   38.704  28.080  2.8847 27.973  2.9015 0.1060410      4.091514 
1 1 1 5   20 17 o 16.273  2.9377 85.365    23.297  101.175   32.306  68.234    33.628  18.270  3.8305 14.277  4.4549 3.993857       5.875301 
1 1 1 5   21 0  o 81.796  2.2240 1600.47   86.745  1600.47   86.745  0.0000    0.0000  81.796  2.2240 ?       ?      ?              ?        
1 1 1 5   21 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 5   21 2  o 107.925 2.1261 2834.78   103.871 2669.52   174.442 2925.55   129.290 105.332 3.4730 110.519 2.4533 -5.187332      4.252136 
1 1 1 5   21 3  o 49.186  2.0426 618.865   44.722  443.260   70.621  736.433   57.784  42.905  3.4518 55.466  2.1847 -12.56128      4.085102 
1 1 1 5   21 4  o 67.284  2.3443 1084.85   75.217  0.0000    0.0000  1084.85   75.217  ?       ?      67.284  2.3443 ?              ?        
1 1 1 5   21 5  o 63.559  2.4132 982.070   72.483  905.060   107.243 1046.83   98.346  61.188  3.6755 65.931  3.1282 -4.742783      4.826486 
1 1 1 5   21 6  o 72.816  1.6967 1274.70   58.807  1347.86   82.559  1199.35   83.785  74.958  2.3097 70.674  2.4861 4.284157       3.393489 
1 1 1 5   21 7  f 79.989  1.7134 1536.12   65.325  1475.93   91.300  1599.26   93.506  78.380  2.4428 81.599  2.4031 -3.219131      3.426700 
1 1 1 5   21 8  o 109.059 2.5802 2863.50   134.184 2863.50   134.184 0.0000    0.0000  109.059 2.5802 ?       ?      ?              ?        
1 1 1 5   21 9  o 77.725  1.9435 1490.46   63.526  1527.79   74.619  1392.17   121.087 79.780  1.9614 75.670  3.3557 4.110046       3.886930 
1 1 1 5   21 10 o 42.495  2.1576 433.376   43.208  402.772   56.203  477.603   67.564  40.729  2.8939 44.262  3.2011 -3.533215      4.315284 
1 1 1 5   21 11 o 59.902  2.1229 878.371   59.567  882.408   77.485  872.537   93.139  60.215  2.6986 59.590  3.2778 0.6247864      4.245728 
1 1 1 5   21 12 o 32.964  2.4209 294.329   33.265  331.470   40.267  214.506   59.032  36.921  2.2872 29.008  4.2677 7.913065       4.841892 
1 1 1 5   21 13 o 51.019  2.4108 673.671   56.932  756.717   75.595  564.848   86.536  55.161  2.8739 46.876  3.8714 8.285305       4.821524 
1 1 1 5   21 14 o 31.489  3.1488 309.813   35.406  348.692   41.103  197.999   69.706  37.525  2.2971 25.454  5.8637 12.07066       6.297579 
1 1 1 5   21 15 o 32.570  2.7497 272.981   42.706  272.981   42.706  0.0000    0.0000  32.570  2.7497 ?       ?      ?              ?        
1 1 1 5   21 16 o 7.2375  2.3674 -11.5511  19.227  -13.8167  26.384  -8.9853   28.077  6.9916  3.2547 7.4834  3.4388 -0.4918265     4.734787 
1 1 1 5   22 0  o 57.759  2.1020 798.413   57.895  798.413   57.895  0.0000    0.0000  57.759  2.1020 ?       ?      ?              ?        
1 1 1 5   22 1  o 56.640  2.1512 768.062   58.100  768.062   58.100  0.0000    0.0000  56.640  2.1512 ?       ?      ?              ?        
1 1 1 5   22 2  o 34.697  1.7204 285.633   28.074  225.380   37.805  359.714   41.919  30.647  2.5868 38.747  2.2688 -8.099224      3.440821 
1 1 1 5   22 3  o 85.027  2.2806 1732.97   92.467  1732.97   92.467  0.0000    0.0000  85.027  2.2806 ?       ?      ?              ?        
1 1 1 5   22 4  o 26.734  2.1214 170.211   26.115  115.928   34.906  239.233   39.360  21.913  3.3404 31.555  2.6158 -9.641712      4.242718 
1 1 1 5   22 5  o 45.778  2.8062 480.470   59.057  712.901   96.116  339.497   74.854  54.224  3.7173 37.332  4.2049 16.89149       5.612390 
1 1 1 5   22 6  o 28.703  2.3083 201.712   31.106  217.145   41.585  182.109   46.868  30.007  2.9062 27.399  3.5872 2.608265       4.616696 
1 1 1 5   22 7  o 63.935  2.3966 983.255   73.067  983.255   73.067  0.0000    0.0000  63.935  2.3966 ?       ?      ?              ?        
1 1 1 5   22 8  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 5   22 9  o 28.603  2.5091 203.807   29.929  207.516   34.964  193.640   57.889  29.296  2.5028 27.911  4.3496 1.385588       5.018256 
1 1 1 5   22 10 o 37.224  2.3449 369.565   35.481  404.373   41.910  281.493   66.665  40.913  2.1482 33.536  4.1688 7.377407       4.689710 
1 1 1 5   22 11 o 49.792  2.2233 608.630   52.348  580.821   69.083  646.131   80.223  48.554  2.9838 51.030  3.2968 -2.475735      4.446522 
1 1 1 5   22 12 o 22.114  3.0236 121.959   31.885  121.959   31.885  0.0000    0.0000  22.114  3.0236 ?       ?      ?              ?        
1 1 1 5   22 13 o 13.318  2.6261 52.166    24.163  86.680    27.447  -66.7022  50.938  18.178  3.2875 8.4574  4.0962 9.720291       5.252279 
1 1 1 5   22 14 o 11.193  3.1609 28.239    24.009  33.336    27.478  11.787    49.364  11.286  4.0344 11.099  4.8672 0.1873569      6.321809 
1 1 1 5   22 15 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 5   23 0  o 39.054  1.5673 364.303   29.131  346.191   39.696  385.440   42.882  38.008  2.1902 40.100  2.2426 -2.091808      3.134681 
1 1 1 5   23 1  o 11.038  2.6211 27.056    16.396  20.686    22.392  34.422    24.076  10.089  3.6381 11.988  3.7742 -1.898535      5.242110 
1 1 1 5   23 2  o 19.370  2.3162 91.713    20.804  90.077    27.834  93.784    31.317  19.335  3.0189 19.406  3.5135 -0.7192802E-01 4.632350 
1 1 1 5   23 3  o 83.487  2.2835 1672.62   90.909  1672.62   90.909  0.0000    0.0000  83.487  2.2835 ?       ?      ?              ?        
1 1 1 5   23 4  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 5   23 5  o 36.239  3.5057 372.373   50.562  156.636   74.462  556.958   68.876  24.466  6.3332 48.013  3.0083 -23.54708      7.011368 
1 1 1 5   23 6  o 69.228  2.1270 1206.31   65.594  1311.31   81.784  1016.97   109.823 73.829  2.3230 64.627  3.5636 9.201523       4.253949 
1 1 1 5   23 7  o 95.589  2.1022 2193.42   91.213  2142.91   112.330 2291.21   156.282 94.228  2.5000 96.949  3.3805 -2.720963      4.204486 
1 1 1 5   23 8  o 38.032  2.3032 349.233   41.770  349.233   41.770  0.0000    0.0000  38.032  2.3032 ?       ?      ?              ?        
1 1 1 5   23 9  o 24.612  3.2808 170.564   36.243  232.731   48.319  90.603    54.800  30.750  3.2953 18.475  5.6741 12.27460       6.561634 
1 1 1 5   23 10 o 26.943  2.6925 185.500   29.435  186.629   34.415  182.424   56.809  27.621  2.6129 26.266  4.7086 1.354292       5.384971 
1 1 1 5   23 11 o 21.679  2.7879 106.345   24.816  87.699    28.407  166.424   50.991  18.422  3.3574 24.936  4.4516 -6.514065      5.575723 
1 1 1 5   23 12 o 38.268  2.2876 392.785   35.174  413.594   40.912  333.814   68.872  41.049  2.0901 35.488  4.0699 5.561573       4.575208 
1 1 1 5   23 13 o 14.125  3.1813 61.274    23.909  69.359    26.789  29.625    53.005  15.858  3.6221 12.392  5.2309 3.466191       6.362566 
1 1 1 5   23 14 o 27.753  2.0742 205.674   26.992  242.560   37.960  167.954   38.387  30.589  2.6025 24.918  3.2306 5.670645       4.148484 
1 1 1 5   24 0  o 15.654  2.3408 69.488    18.198  104.741   23.543  17.158    28.684  20.885  2.3640 10.424  4.0409 10.46149       4.681570 
1 1 1 5   24 1  o 34.923  1.7103 291.136   28.377  260.562   38.521  327.416   41.963  32.927  2.4534 36.918  2.3836 -3.991379      3.420666 
1 1 1 5   24 2  o 41.016  1.7021 403.511   33.242  389.331   45.523  419.710   48.656  40.251  2.3718 41.782  2.4421 -1.531067      3.404290 
1 1 1 5   24 3  f 68.967  2.1230 1135.00   63.426  1115.19   75.063  1184.42   118.591 68.117  2.3109 69.817  3.5621 -1.699547      4.246095 
1 1 1 5   24 4  o 37.373  2.5110 336.507   44.750  336.507   44.750  0.0000    0.0000  37.373  2.5110 ?       ?      ?              ?        
1 1 1 5   24 5  o 44.275  3.2186 476.442   67.953  0.0000    0.0000  476.442   67.953  ?       ?      44.275  3.2186 ?              ?        
1 1 1 5   24 6  o 51.997  3.4927 661.781   86.600  0.0000    0.0000  661.781   86.600  ?       ?      51.997  3.4927 ?              ?        
1 1 1 5   24 7  o 31.203  2.4350 242.632   28.772  244.953   32.231  233.527   63.839  31.866  2.1211 30.539  4.3837 1.326807       4.869916 
1 1 1 5   24 8  o 41.295  2.2587 413.228   44.477  413.228   44.477  0.0000    0.0000  41.295  2.2587 ?       ?      ?              ?        
1 1 1 5   24 9  o 21.360  2.6058 101.647   23.702  84.624    27.367  152.738   47.411  18.207  3.2724 24.512  4.0562 -6.304878      5.211679 
1 1 1 5   24 10 o 26.174  2.4001 165.704   27.510  155.012   32.550  192.435   51.468  25.020  2.7282 27.327  3.9496 -2.306808      4.800298 
1 1 1 5   24 11 f 25.359  2.7059 176.220   27.277  183.743   31.992  156.189   52.201  27.202  2.4664 23.516  4.8172 3.686480       5.411840 
1 1 1 5   24 12 o 20.579  3.0690 112.956   26.035  105.540   29.896  136.237   52.967  20.163  3.1094 20.995  5.2922 -0.8326302     6.138036 
1 1 1 5   24 13 o 36.712  2.4103 366.776   38.382  366.063   46.002  368.411   69.632  37.669  2.5611 35.755  4.0840 1.913200       4.820594 
1 1 1 5   24 14 o 15.285  2.7892 73.683    20.892  88.832    29.141  57.662    29.967  17.246  3.6569 13.324  4.2124 3.921968       5.578323 
1 1 1 5   25 0  o 20.849  2.8073 107.802   27.180  134.494   39.718  84.295    37.274  23.518  3.5417 18.180  4.3567 5.338039       5.614627 
1 1 1 5   25 1  o 60.812  2.1721 888.641   62.986  888.641   62.986  0.0000    0.0000  60.812  2.1721 ?       ?      ?              ?        
1 1 1 5   25 2  f 44.470  2.2790 475.871   48.328  475.871   48.328  0.0000    0.0000  44.470  2.2790 ?       ?      ?              ?        
1 1 1 5   25 3  o 74.553  1.8608 1379.44   57.419  1419.36   66.950  1268.40   111.656 76.906  1.8256 72.201  3.2431 4.705811       3.721615 
1 1 1 5   25 4  o 26.936  2.0195 172.223   23.137  167.689   27.010  184.717   44.840  26.387  2.1465 27.484  3.4214 -1.096628      4.039036 
1 1 1 5   25 5  o 42.962  1.9407 419.487   38.437  331.915   47.656  582.496   65.018  36.973  2.7030 48.952  2.7854 -11.97941      3.881335 
1 1 1 5   25 6  o 36.501  2.1359 333.020   30.389  338.439   34.438  313.955   64.592  37.471  1.9274 35.531  3.8123 1.939140       4.271803 
1 1 1 5   25 7  o 51.933  2.2616 707.069   51.388  797.152   64.125  545.383   85.910  57.263  2.3484 46.603  3.8659 10.65950       4.523284 
1 1 1 5   25 8  o 20.657  2.8664 105.403   28.235  105.403   28.235  0.0000    0.0000  20.657  2.8664 ?       ?      ?              ?        
1 1 1 5   25 9  o 21.621  3.0965 137.816   26.667  149.965   30.666  100.135   54.006  24.619  2.6122 18.623  5.6151 5.995264       6.192999 
1 1 1 5   25 10 o 34.931  2.2799 339.068   32.306  374.552   38.402  253.141   59.759  39.047  2.0625 30.816  4.0667 8.230825       4.559836 
1 1 1 5   25 11 o 10.676  2.8814 26.790    21.054  37.542    24.507  -3.5081   41.139  11.739  3.8193 9.6123  4.3154 2.126695       5.762835 
1 1 1 5   25 12 o 14.840  3.2752 58.467    24.023  40.744    28.266  104.565   45.586  11.879  4.1041 17.802  5.1053 -5.922747      6.550380 
1 1 1 5   25 13 o 18.557  2.6226 102.864   22.387  94.297    31.684  111.406   31.637  17.582  3.8829 19.532  3.5264 -1.950632      5.245240 
1 1 1 5   26 0  o 14.427  3.0223 53.766    22.705  36.095    36.784  64.643    28.859  12.940  4.6633 15.913  3.8459 -2.973055      6.044649 
1 1 1 5   26 1  o 49.442  3.0112 594.595   70.994  0.0000    0.0000  594.595   70.994  ?       ?      49.442  3.0112 ?              ?        
1 1 1 5   26 2  o 26.638  1.9419 176.743   22.023  182.773   26.131  161.960   40.916  27.556  1.9886 25.720  3.3361 1.835772       3.883791 
1 1 1 5   26 3  o 31.284  1.7435 221.235   24.062  198.185   28.408  279.754   45.265  28.667  2.0782 33.902  2.8000 -5.235353      3.486965 
1 1 1 5   26 4  o 14.852  2.5184 63.694    17.471  76.603    20.517  29.645    33.322  17.768  2.4215 11.936  4.4165 5.832898       5.036774 
1 1 1 5   26 5  o 16.847  2.6421 79.275    18.956  87.739    22.057  55.364    37.072  18.989  2.4360 14.705  4.6891 4.283024       5.284133 
1 1 1 5   26 6  o 26.056  2.6762 194.908   25.692  215.324   29.734  134.754   51.039  29.785  2.0935 22.327  4.9260 7.458124       5.352397 
1 1 1 5   26 7  o 26.222  2.6352 185.098   25.799  192.052   29.410  161.885   53.735  28.047  2.1990 24.397  4.7898 3.650173       5.270481 
1 1 1 5   26 8  o 24.930  2.9230 198.416   26.532  229.769   30.788  107.945   52.301  30.629  2.1080 19.231  5.4526 11.39812       5.845934 
1 1 1 5   26 9  o 20.892  3.1138 124.249   30.382  143.224   40.805  100.641   45.514  23.325  3.6686 18.459  5.0325 4.866013       6.227696 
1 1 1 5   26 10 o 11.592  2.9763 35.908    20.331  40.100    23.346  22.746    41.366  12.031  3.7049 11.154  4.6592 0.8776760      5.952661 
1 1 1 5   26 11 o 25.224  2.8090 189.352   29.465  201.949   35.880  163.263   51.634  27.811  2.7055 22.637  4.9237 5.174698       5.618012 
1 1 1 5   26 12 o 16.170  2.6977 79.527    20.537  92.421    29.914  68.031    28.245  17.575  3.6870 14.764  3.9390 2.811210       5.395305 
1 1 1 5   27 0  o 51.433  1.8307 647.823   41.731  656.454   50.676  629.637   73.558  52.157  2.0375 50.709  3.0420 1.447784       3.661324 
1 1 1 5   27 1  o 25.484  2.0923 175.527   21.074  193.018   24.635  127.809   40.690  28.307  1.8251 22.660  3.7656 5.646664       4.184605 
1 1 1 5   27 2  o 38.064  1.7541 350.765   28.221  348.649   32.990  356.541   54.494  38.029  1.8192 38.098  2.9996 -0.6928635E-01 3.508136 
1 1 1 5   27 3  o 23.537  2.0355 139.376   20.571  144.070   24.559  128.336   37.660  24.380  2.1125 22.694  3.4800 1.685711       4.071029 
1 1 1 5   27 4  o 32.851  1.9863 256.738   30.556  216.851   39.019  319.981   49.132  29.685  2.7565 36.017  2.8608 -6.331255      3.972663 
1 1 1 5   27 5  o 25.404  2.1667 163.504   22.835  166.474   26.636  155.267   44.355  26.133  2.1374 24.675  3.7696 1.458006       4.333416 
1 1 1 5   27 6  o 31.841  1.9335 238.048   26.584  220.265   31.059  286.762   51.405  29.987  2.1721 33.695  3.1994 -3.707571      3.867028 
1 1 1 5   27 7  f 10.898  2.9299 20.815    18.391  14.165    20.987  42.816    38.174  8.8236  3.4465 12.973  4.7391 -4.149568      5.859785 
1 1 1 5   27 8  o 18.038  2.8876 89.454    22.054  88.727    25.508  91.606    43.887  18.636  2.8704 17.440  5.0115 1.196922       5.775298 
1 1 1 5   27 9  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 5   27 10 o 12.061  3.2419 36.651    25.327  19.078    31.422  69.236    42.789  9.8014  4.0747 14.321  5.0434 -4.519408      6.483769 
1 1 1 5   27 11 o 17.382  2.4362 88.753    19.695  80.740    28.943  95.664    26.878  16.199  3.8107 18.565  3.0362 -2.365921      4.872359 
1 1 1 5   28 0  o 16.419  2.4179 65.836    18.931  65.836    18.931  0.0000    0.0000  16.419  2.4179 ?       ?      ?              ?        
1 1 1 5   28 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 5   28 2  f 7.3739  2.1673 4.4913    11.774  3.9777    14.168  5.6374    21.166  6.6825  2.7533 8.0654  3.3479 -1.382965      4.334630 
1 1 1 5   28 3  o 43.382  1.9670 492.363   37.138  541.959   45.752  396.562   63.587  47.159  2.0345 39.604  3.3670 7.555531       3.933984 
1 1 1 5   28 4  o 29.146  2.2123 226.450   28.733  267.067   37.218  166.533   45.204  32.913  2.3714 25.379  3.7353 7.534269       4.424520 
1 1 1 5   28 5  o 21.075  2.3915 121.741   20.609  130.613   24.665  101.222   37.510  23.001  2.2488 19.149  4.2215 3.852167       4.783069 
1 1 1 5   28 6  o 20.390  2.6561 117.144   21.653  122.821   25.218  101.216   42.244  22.178  2.3845 18.601  4.7469 3.577860       5.312156 
1 1 1 5   28 7  o 27.684  2.2456 210.038   24.910  220.098   28.959  181.419   48.845  29.767  2.0402 25.602  4.0010 4.165199       4.491170 
1 1 1 5   28 8  o 12.865  2.5888 54.683    18.661  68.771    21.233  6.8557    39.122  16.003  2.8888 9.7273  4.2967 6.275306       5.177566 
1 1 1 5   28 9  f 18.115  3.3328 93.066    27.728  93.066    27.728  0.0000    0.0000  18.115  3.3328 ?       ?      ?              ?        
1 1 1 5   29 0  o 27.527  2.0465 185.216   26.862  185.216   26.862  0.0000    0.0000  27.527  2.0465 ?       ?      ?              ?        
1 1 1 5   29 1  o 21.495  3.2000 117.385   32.799  117.385   32.799  0.0000    0.0000  21.495  3.2000 ?       ?      ?              ?        
1 1 1 5   29 2  o 4.9592  2.3147 -11.8722  13.487  -11.8722  13.487  0.0000    0.0000  4.9592  2.3147 ?       ?      ?              ?        
1 1 1 5   29 3  o 27.514  2.0109 197.332   24.504  209.297   30.251  174.499   41.788  29.097  2.1802 25.931  3.3795 3.166721       4.021758 
1 1 1 5   29 4  o 32.736  1.8955 277.494   25.845  284.819   30.317  258.016   49.440  34.045  1.8675 31.426  3.2992 2.618156       3.791046 
1 1 1 5   29 5  o 20.018  2.1188 93.917    18.237  81.640    21.090  130.300   36.306  17.958  2.4629 22.079  3.4484 -4.120535      4.237608 
1 1 1 5   29 6  o 9.4614  2.5089 21.853    14.761  25.147    17.237  12.793    28.583  9.7197  3.2051 9.2032  3.8607 0.5164852      5.017741 
1 1 1 5   29 7  o 9.2479  2.4449 21.833    15.231  30.225    17.254  -7.7945   32.419  10.395  3.1825 8.1013  3.7125 2.293213       4.889869 
1 1 1 5   29 8  o 8.2611  2.4930 10.607    16.109  11.701    18.895  7.6949    30.824  7.8497  3.2005 8.6725  3.8232 -0.8228035     4.986002 
1 1 1 5   30 0  f 9.8119  2.2195 24.053    10.583  23.812    12.075  24.849    21.971  9.5498  2.5874 10.074  3.6069 -0.5243378     4.438966 
1 1 1 5   30 1  o 21.781  2.1660 133.834   18.244  145.296   21.433  103.688   34.760  24.297  1.8499 19.266  3.9171 5.031048       4.331924 
1 1 1 5   30 2  o 35.597  1.6965 302.673   25.840  282.078   30.068  360.852   50.537  33.798  1.8656 37.395  2.8341 -3.596237      3.393048 
1 1 1 5   30 3  o 14.446  2.9924 56.341    19.935  56.341    19.935  0.0000    0.0000  14.446  2.9924 ?       ?      ?              ?        
1 1 1 5   30 4  o 14.692  2.3170 55.412    14.868  46.823    17.751  75.602    27.217  13.108  2.9152 16.276  3.6021 -3.167459      4.633991 
1 1 1 5   30 5  o 11.902  2.5711 35.844    14.309  28.685    16.495  57.612    28.763  10.144  3.1127 13.660  4.0932 -3.516669      5.142276 
1 1 1 5   30 6  o 9.3503  2.7766 14.417    21.456  33.599    32.015  -1.2238   28.909  10.767  4.2414 7.9338  3.5846 2.832924       5.553232 
1 1 1 5   31 0  o 14.994  2.6004 71.496    20.333  32.336    33.764  93.779    25.469  11.117  4.3632 18.871  2.8304 -7.753763      5.200809 
1 1 1 5   31 1  o 11.696  2.1454 32.179    11.416  22.388    13.463  57.233    21.537  9.1222  2.8142 14.270  3.2391 -5.148104      4.290864 
1 1 1 5   31 2  o 13.205  2.9953 50.940    20.403  70.022    35.631  41.631    24.888  14.603  4.5904 11.807  3.8492 2.795941       5.990681 
1 1 1 5   31 3  o 14.821  2.2471 65.433    14.632  71.339    17.652  52.467    26.156  16.633  2.2255 13.009  3.9044 3.624382       4.494180 
1 1 1 6   0  0  o 273.671 4.2734 17907.71  557.071 17950.36  788.593 17865.21  787.043 273.997 6.0423 273.345 6.0448 -0.000000      0.000000 
1 1 1 6   0  1  o 158.930 2.9017 6036.44   219.544 5906.36   308.052 6170.70   312.969 157.186 4.1163 160.674 4.0908 -0.000000      0.000000 
1 1 1 6   0  2  o 35.335  2.2628 304.872   37.397  312.411   53.667  297.757   52.142  35.768  3.2057 34.902  3.1945 -0.000000      0.000000 
1 1 1 6   0  3  o 244.790 3.9098 14312.62  455.716 13900.34  635.710 14748.47  653.623 241.160 5.5346 248.420 5.5239 -0.000000      0.000000 
1 1 1 6   0  4  o 471.899 6.9253 53194.59  1555.23 55980.78  2261.25 50693.54  2142.42 483.612 9.8146 460.186 9.7731 -0.000000      0.000000 
1 1 1 6   0  5  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 6   0  6  o 360.496 5.4147 31072.17  929.566 30211.53  1296.41 31982.89  1333.59 355.354 7.6587 365.637 7.6563 -0.000000      0.000000 
1 1 1 6   0  7  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 6   0  8  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 6   0  9  o 67.059  2.3964 1082.46   75.975  1070.25   111.245 1093.14   104.009 66.678  3.5212 67.440  3.2515 -0.000000      0.000000 
1 1 1 6   0  10 o 33.448  3.5630 285.049   51.193  284.852   82.355  285.173   65.353  33.122  5.7281 33.774  4.2389 -0.000000      0.000000 
1 1 1 6   0  11 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 6   0  12 o 105.434 2.5641 2671.03   128.342 2602.28   185.606 2734.01   177.661 104.104 3.7499 106.764 3.4982 -0.000000      0.000000 
1 1 1 6   0  13 o 43.744  3.1236 485.229   60.004  427.472   97.424  520.529   76.165  41.243  5.1747 46.245  3.5000 -0.000000      0.000000 
1 1 1 6   0  14 f 44.413  3.0972 483.932   61.566  500.969   102.344 474.271   77.071  44.822  4.9417 44.004  3.7349 -0.000000      0.000000 
1 1 1 6   0  15 o 84.275  2.5801 1701.60   102.515 1828.24   156.435 1606.29   135.718 86.973  3.7883 81.576  3.5036 -0.000000      0.000000 
1 1 1 6   0  16 o 122.154 3.8207 3605.05   222.057 0.0000    0.0000  3605.05   222.057 122.154 3.8207 122.154 3.8207 -0.000000      0.000000 
1 1 1 6   0  17 o 18.386  5.9372 118.102   52.191  126.926   107.714 115.394   59.662  18.219  9.4971 18.553  7.1280 -0.000000      0.000000 
1 1 1 6   0  18 o 34.898  4.9556 301.110   66.037  434.004   132.181 256.907   76.233  39.066  8.0318 30.730  5.8071 -0.000000      0.000000 
1 1 1 6   0  19 o 54.210  4.4489 863.479   87.399  612.259   162.143 966.361   103.763 45.921  8.1776 62.499  3.5069 -0.000000      0.000000 
1 1 1 6   0  20 o 10.689  4.8734 25.968    55.612  -34.7096  116.985 43.683    63.211  10.372  7.1449 11.005  6.6294 -0.000000      0.000000 
1 1 1 6   0  21 o 5.2230  3.5042 -5.9964   24.525  0.0000    0.0000  -5.9964   24.525  5.2230  3.5042 5.2230  3.5042 -0.000000      0.000000 
1 1 1 6   1  0  o 131.952 1.8499 4150.13   116.328 3953.83   162.227 4357.89   166.897 128.742 2.6425 135.161 2.5895 -6.419754      3.699792 
1 1 1 6   1  1  o 251.445 2.8174 15089.54  337.802 15243.20  480.034 14938.81  475.448 252.713 3.9835 250.177 3.9854 2.536072       5.634869 
1 1 1 6   1  2  o 118.314 1.7584 3338.65   99.204  3303.08   139.871 3374.66   140.723 117.679 2.4926 118.948 2.4810 -1.268524      3.516844 
1 1 1 6   1  3  f 70.428  1.5365 1182.57   51.557  1252.50   73.652  1115.39   72.195  72.470  2.1313 68.387  2.2139 4.082237       3.073054 
1 1 1 6   1  4  o 378.702 3.9914 34252.62  720.766 34522.57  1023.30 33986.81  1015.38 380.183 5.6445 377.221 5.6449 2.961639       7.982795 
1 1 1 6   1  5  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 6   1  6  o 314.246 3.3883 23582.07  507.713 23416.60  715.390 23749.99  720.669 313.135 4.7910 315.356 4.7924 -2.221130      6.776512 
1 1 1 6   1  7  o 210.705 2.4834 10593.31  249.471 10851.76  356.561 10345.47  349.165 213.222 3.5069 208.188 3.5172 5.034073       4.966743 
1 1 1 6   1  8  o 264.662 2.9511 16742.25  372.439 16805.84  527.753 16679.16  525.669 265.163 4.1738 264.162 4.1731 1.001190       5.902195 
1 1 1 6   1  9  o 58.539  1.7342 817.612   48.372  863.402   69.267  774.025   67.580  60.139  2.4154 56.939  2.4890 3.199940       3.468311 
1 1 1 6   1  10 f 160.462 2.1086 6153.63   161.339 6140.38   228.165 6166.89   228.171 160.288 2.9851 160.635 2.9788 -0.3465271     4.217132 
1 1 1 6   1  11 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 6   1  12 o 73.960  1.7277 1307.64   60.929  1289.61   85.676  1326.08   86.665  73.444  2.4464 74.476  2.4403 -1.031708      3.455396 
1 1 1 6   1  13 o 57.906  1.8133 802.765   50.067  800.054   70.325  805.552   71.295  57.808  2.5512 58.004  2.5776 -0.1958008     3.626662 
1 1 1 6   1  14 o 34.173  2.3340 281.317   37.935  306.828   53.970  256.406   53.331  35.718  3.1687 32.628  3.4278 3.090469       4.668025 
1 1 1 6   1  15 o 63.771  1.8921 977.675   57.522  956.235   81.519  998.938   81.179  63.068  2.7106 64.474  2.6404 -1.406429      3.784104 
1 1 1 6   1  16 f 92.470  3.5622 2075.82   157.073 0.0000    0.0000  2075.82   157.073 ?       ?      92.470  3.5622 ?              ?        
1 1 1 6   1  17 o 56.456  2.0723 773.267   55.670  710.312   78.166  838.067   79.303  54.091  3.0305 58.822  2.8273 -4.731667      4.144577 
1 1 1 6   1  18 f 37.921  2.5758 356.460   46.576  360.451   66.069  352.517   65.670  38.136  3.6332 37.706  3.6524 0.4296494      5.151665 
1 1 1 6   1  19 o 63.344  2.1961 999.191   66.185  1090.97   94.971  912.524   92.287  66.257  3.0059 60.431  3.2026 5.826130       4.392289 
1 1 1 6   1  20 o 35.395  3.0893 342.382   51.616  347.864   68.961  335.400   77.832  36.070  4.0094 34.721  4.7010 1.349442       6.178552 
1 1 1 6   1  21 o 12.263  3.1787 43.313    24.249  38.558    32.799  49.046    36.014  11.736  4.3739 12.790  4.6135 -1.053212      6.357317 
1 1 1 6   2  0  o 38.126  1.5188 346.873   27.593  361.415   38.981  332.268   39.064  38.927  2.1000 37.324  2.1948 1.603230       3.037632 
1 1 1 6   2  1  o 147.837 1.9620 5213.52   138.309 5178.69   195.167 5248.65   196.034 147.341 2.7778 148.333 2.7715 -0.9920959     3.923932 
1 1 1 6   2  2  o 83.660  1.5667 1669.18   62.487  1716.44   88.719  1622.65   88.024  84.835  2.1931 82.484  2.2379 2.350754       3.133393 
1 1 1 6   2  3  o 175.764 2.1779 7369.31   182.532 7438.17   258.988 7301.35   257.298 176.579 3.0758 174.948 3.0842 1.631775       4.355797 
1 1 1 6   2  4  o 135.335 1.8821 4368.51   121.457 4408.73   172.111 4328.61   171.423 135.955 2.6548 134.714 2.6686 1.241287       3.764190 
1 1 1 6   2  5  o 268.285 5.9627 17197.47  762.818 0.0000    0.0000  17197.47  762.818 ?       ?      268.285 5.9627 ?              ?        
1 1 1 6   2  6  o 411.367 4.3036 40455.29  844.196 40657.00  1196.99 40255.67  1190.78 412.387 6.0870 410.347 6.0855 2.040070       8.607285 
1 1 1 6   2  7  f 281.645 4.3821 18946.84  588.524 0.0000    0.0000  18946.84  588.524 ?       ?      281.645 4.3821 ?              ?        
1 1 1 6   2  8  o 278.659 3.0769 18566.00  408.848 18653.17  579.567 18479.66  576.839 279.310 4.3515 278.008 4.3513 1.302032       6.153768 
1 1 1 6   2  9  o 82.178  1.6934 1612.18   66.356  1615.93   93.772  1608.41   93.913  82.274  2.3902 82.082  2.3994 0.1920319      3.386705 
1 1 1 6   2  10 o 125.959 1.8825 3790.10   113.067 3786.20   159.585 3794.02   160.219 125.895 2.6583 126.024 2.6661 -0.1292419     3.764938 
1 1 1 6   2  11 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 6   2  12 o 216.206 2.5620 11213.38  264.126 11304.75  374.840 11123.27  372.236 217.081 3.6211 215.330 3.6252 1.750931       5.123915 
1 1 1 6   2  13 o 71.787  1.7497 1233.59   59.887  1258.00   84.847  1209.36   84.540  72.497  2.4543 71.077  2.4943 1.419815       3.499348 
1 1 1 6   2  14 o 27.756  2.6511 185.961   35.088  187.199   49.694  184.729   49.551  27.849  3.7421 27.664  3.7563 0.1856194      5.302165 
1 1 1 6   2  15 o 41.133  2.1732 408.357   42.555  385.195   60.564  430.943   59.806  39.964  3.1781 42.302  2.9649 -2.337986      4.346331 
1 1 1 6   2  16 o 78.152  2.8101 1514.40   101.718 1371.51   159.734 1611.87   131.924 74.761  4.4806 81.542  3.3928 -6.781548      5.620251 
1 1 1 6   2  17 f 70.963  1.9497 1219.27   65.968  1203.06   93.600  1235.28   92.988  70.484  2.7849 71.443  2.7295 -0.9590988     3.899467 
1 1 1 6   2  18 o 73.567  2.0546 1323.50   72.046  1273.18   101.319 1374.98   102.467 72.126  2.9459 75.007  2.8649 -2.880569      4.109212 
1 1 1 6   2  19 o 28.251  3.4820 214.608   45.836  211.444   66.408  217.486   63.344  27.729  5.2137 28.773  4.6167 -1.044491      6.963977 
1 1 1 6   2  20 o 39.017  3.0156 421.027   54.210  456.511   70.823  370.827   84.238  41.771  3.5557 36.263  4.8715 5.508202       6.031142 
1 1 1 6   2  21 o 15.634  2.7974 74.360    27.710  129.615   36.506  -0.7492   42.562  21.679  3.5313 9.5895  4.3395 12.08974       5.594805 
1 1 1 6   3  0  o 162.850 2.0744 6326.69   161.086 6376.58   228.467 6277.38   227.160 163.489 2.9306 162.212 2.9367 1.276871       4.148826 
1 1 1 6   3  1  o 293.233 3.1929 20527.67  446.447 20639.72  633.117 20416.84  629.639 294.029 4.5156 292.437 4.5152 1.591827       6.385713 
1 1 1 6   3  2  o 176.347 2.1797 7418.41   183.284 7496.40   260.241 7341.66   258.177 177.267 3.0787 175.428 3.0863 1.839249       4.359317 
1 1 1 6   3  3  o 303.993 3.2924 22052.86  477.178 22539.48  681.933 21585.99  667.949 307.278 4.6540 300.708 4.6582 6.569977       6.584735 
1 1 1 6   3  4  o 207.134 2.4395 10235.11  240.939 10387.40  342.645 10086.16  338.864 208.658 3.4437 205.609 3.4562 3.048355       4.879003 
1 1 1 6   3  5  o 176.202 4.3939 7411.17   369.183 0.0000    0.0000  7411.17   369.183 ?       ?      176.202 4.3939 ?              ?        
1 1 1 6   3  6  o 304.443 3.3000 22133.50  479.051 22378.67  680.927 21893.23  674.086 306.112 4.6649 302.773 4.6689 3.338684       6.599971 
1 1 1 6   3  7  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 6   3  8  o 196.675 2.3695 9238.98   222.221 9210.68   313.701 9267.49   314.837 196.373 3.3501 196.977 3.3519 -0.6045074     4.738979 
1 1 1 6   3  9  o 96.923  1.7262 2242.86   79.779  2234.02   113.000 2251.64   112.649 96.732  2.4498 97.114  2.4326 -0.3815689     3.452364 
1 1 1 6   3  10 f 93.663  1.7308 2095.26   77.237  2209.67   109.908 1983.63   108.563 96.192  2.3961 91.133  2.4982 5.059212       3.461552 
1 1 1 6   3  11 o 153.827 4.1523 5676.51   304.584 0.0000    0.0000  5676.51   304.584 ?       ?      153.827 4.1523 ?              ?        
1 1 1 6   3  12 o 90.632  1.7632 1964.33   76.200  1980.18   108.070 1948.65   107.457 90.996  2.4906 90.268  2.4964 0.7280197      3.526355 
1 1 1 6   3  13 o 42.872  2.0009 440.980   40.864  422.716   58.174  458.770   57.414  41.988  2.9055 43.755  2.7518 -1.766598      4.001760 
1 1 1 6   3  14 o 50.046  1.9301 601.687   46.019  584.214   65.838  618.380   64.350  49.326  2.7991 50.765  2.6583 -1.439354      3.860216 
1 1 1 6   3  15 o 46.202  2.1050 513.559   46.343  541.061   66.811  488.057   64.335  47.396  2.9561 45.008  2.9976 2.387764       4.210050 
1 1 1 6   3  16 o 84.511  2.8279 1790.98   110.603 1462.40   167.175 2046.76   147.498 77.141  4.5447 91.881  3.3665 -14.74025      5.655743 
1 1 1 6   3  17 o 28.275  2.9824 198.098   40.106  184.261   57.154  211.522   56.293  27.256  4.3975 29.294  4.0299 -2.037712      5.964711 
1 1 1 6   3  18 o 47.459  2.4197 555.738   54.702  581.312   79.624  532.878   75.279  48.480  3.4443 46.438  3.3995 2.041988       4.839375 
1 1 1 6   3  19 o 33.683  3.1729 296.601   50.786  306.959   75.451  288.021   68.671  34.115  4.6380 33.251  4.3309 0.8642197      6.345705 
1 1 1 6   3  20 o 30.814  3.5040 271.170   49.266  268.115   63.996  275.614   77.188  31.323  4.2845 30.305  5.5458 1.018520       7.008088 
1 1 1 6   3  21 o 8.9382  2.7102 4.6337    22.135  24.746    29.514  -21.2178  33.462  10.235  4.0595 7.6411  3.5920 2.594261       5.420495 
1 1 1 6   4  0  o 206.546 3.4333 10179.36  338.153 10179.36  338.153 0.0000    0.0000  206.546 3.4333 ?       ?      ?              ?        
1 1 1 6   4  1  o 228.813 2.6175 12493.38  285.594 12493.55  403.942 12493.21  403.839 228.815 3.7021 228.812 3.7012 0.3051758E-02  5.234982 
1 1 1 6   4  2  o 203.688 2.4032 9898.01   233.417 9995.14   331.415 9802.40   328.802 204.680 3.3956 202.696 3.4018 1.983353       4.806475 
1 1 1 6   4  3  o 179.105 2.2070 7652.18   188.490 7585.62   265.590 7719.73   267.551 178.320 3.1234 179.890 3.1190 -1.569580      4.414066 
1 1 1 6   4  4  o 288.379 3.1533 19849.94  433.619 19977.75  614.777 19723.41  611.695 289.303 4.4564 287.456 4.4625 1.847992       6.306636 
1 1 1 6   4  5  o 135.857 3.8224 4404.74   247.628 0.0000    0.0000  4404.74   247.628 ?       ?      135.857 3.8224 ?              ?        
1 1 1 6   4  6  o 279.693 4.3486 18679.62  579.980 18679.62  579.980 0.0000    0.0000  279.693 4.3486 ?       ?      ?              ?        
1 1 1 6   4  7  o 238.320 3.8356 13563.75  435.892 13563.75  435.892 0.0000    0.0000  238.320 3.8356 ?       ?      ?              ?        
1 1 1 6   4  8  o 99.760  2.4244 2375.21   115.331 0.0000    0.0000  2375.21   115.331 ?       ?      99.760  2.4244 ?              ?        
1 1 1 6   4  9  o 193.587 2.3529 8955.04   217.147 9210.51   310.484 8710.43   303.810 196.290 3.3171 190.883 3.3377 5.406189       4.705714 
1 1 1 6   4  10 o 141.844 1.9784 4807.52   133.810 4881.96   190.122 4734.44   188.363 142.933 2.7894 140.755 2.8064 2.178070       3.956877 
1 1 1 6   4  11 o 64.702  3.3941 1002.41   104.718 0.0000    0.0000  1002.41   104.718 ?       ?      64.702  3.3941 ?              ?        
1 1 1 6   4  12 o 181.417 2.2811 7885.19   197.290 7661.09   276.001 8119.35   282.120 178.779 3.2375 184.055 3.2144 -5.276245      4.562265 
1 1 1 6   4  13 o 48.017  2.1963 558.199   48.822  532.600   78.147  574.586   62.525  47.065  3.4820 48.969  2.6776 -1.903706      4.392519 
1 1 1 6   4  14 o 18.997  3.3460 77.988    33.268  161.579   53.046  23.797    42.711  25.426  4.5419 12.569  4.9146 12.85705       6.691964 
1 1 1 6   4  15 f 60.911  1.9153 892.695   55.570  884.872   80.265  899.898   77.010  60.641  2.7758 61.180  2.6397 -0.5395164     3.830511 
1 1 1 6   4  16 o 38.994  4.3042 444.288   65.800  267.393   116.908 526.310   79.607  31.462  7.8250 46.525  3.5882 -15.06296      8.608477 
1 1 1 6   4  17 o 37.728  2.5813 350.462   46.248  379.176   64.662  320.389   66.173  39.375  3.4439 36.082  3.8460 3.292690       5.162570 
1 1 1 6   4  18 o 21.455  4.1343 126.272   43.536  136.293   61.691  116.330   61.449  22.311  5.7593 20.599  5.9331 1.712303       8.268691 
1 1 1 6   4  19 o 52.503  2.3271 694.081   58.231  666.961   82.096  721.541   82.608  51.422  3.3480 53.584  3.2330 -2.161762      4.654209 
1 1 1 6   4  20 o 41.863  2.7669 464.734   54.130  439.254   69.311  504.573   86.668  40.820  3.5608 42.907  4.2360 -2.087002      5.533813 
1 1 1 6   4  21 o 30.777  2.6293 277.016   35.917  308.793   45.743  225.928   58.000  34.215  2.8037 27.340  4.4489 6.875162       5.258637 
1 1 1 6   5  0  o 147.820 2.7759 5212.29   195.665 5212.29   195.665 0.0000    0.0000  147.820 2.7759 ?       ?      ?              ?        
1 1 1 6   5  1  o 283.137 3.1005 19135.17  418.606 19030.47  590.516 19240.93  593.491 282.359 4.3858 283.916 4.3837 -1.557220      6.200989 
1 1 1 6   5  2  o 133.439 1.8600 4246.80   118.348 4202.39   166.662 4291.98   168.085 132.736 2.6331 134.143 2.6277 -1.407578      3.719963 
1 1 1 6   5  3  o 186.177 2.2655 8268.91   201.126 8253.45   283.969 8284.48   284.902 186.002 3.2016 186.352 3.2061 -0.3492279     4.530975 
1 1 1 6   5  4  o 204.432 2.4176 9971.16   235.672 9967.91   332.948 9974.42   333.634 204.398 3.4160 204.465 3.4219 -0.6657410E-01 4.835135 
1 1 1 6   5  5  o 305.810 4.6898 22361.60  683.835 22057.95  959.639 22674.87  974.714 303.702 6.6264 307.918 6.6384 -4.216034      9.379605 
1 1 1 6   5  6  o 202.626 2.4085 9798.44   232.716 9858.30   329.789 9739.07   328.436 203.242 3.4028 202.009 3.4096 1.233215       4.817086 
1 1 1 6   5  7  o 268.255 2.9860 17192.01  381.918 17495.10  544.625 16898.77  535.712 270.581 4.2210 265.929 4.2246 4.651978       5.971954 
1 1 1 6   5  8  o 127.571 2.2622 3863.24   130.219 3963.03   225.243 3813.15   159.593 128.761 3.6685 126.380 2.6482 2.381348       4.524463 
1 1 1 6   5  9  o 211.304 3.0486 10660.40  289.722 10799.02  502.770 10591.48  354.498 212.169 4.9694 210.439 3.5327 1.729599       6.097130 
1 1 1 6   5  10 o 141.979 1.9813 4817.31   134.131 4864.16   190.564 4771.30   188.828 142.663 2.8012 141.294 2.8026 1.368515       3.962508 
1 1 1 6   5  11 o 137.755 2.6218 4536.77   172.219 0.0000    0.0000  4536.77   172.219 ?       ?      137.755 2.6218 ?              ?        
1 1 1 6   5  12 o 166.306 2.1681 6627.22   171.929 6709.04   244.230 6546.84   242.072 167.325 3.0609 165.287 3.0713 2.037888       4.336168 
1 1 1 6   5  13 o 81.169  1.7688 1577.94   68.461  1594.09   97.276  1562.10   96.368  81.580  2.5006 80.757  2.5025 0.8230286      3.537688 
1 1 1 6   5  14 o 67.076  1.8285 1078.56   58.446  1132.22   84.121  1028.47   81.264  68.690  2.5682 65.461  2.6033 3.228386       3.656909 
1 1 1 6   5  15 o 60.050  1.9407 863.870   55.338  983.658   81.029  759.170   75.755  63.951  2.6571 56.149  2.8293 7.802002       3.881414 
1 1 1 6   5  16 o 78.373  2.8114 1512.96   102.724 1443.62   161.064 1560.51   133.370 76.625  4.4080 80.121  3.4908 -3.495384      5.622877 
1 1 1 6   5  17 o 100.649 1.9357 2456.32   92.861  2558.36   132.370 2357.44   130.305 102.729 2.7022 98.570  2.7723 4.159042       3.871352 
1 1 1 6   5  18 o 39.453  2.6431 391.382   49.383  416.870   67.643  362.295   72.261  40.966  3.4627 37.940  3.9941 3.026455       5.286149 
1 1 1 6   5  19 f 34.267  2.9464 308.050   47.667  262.934   67.518  352.880   67.304  31.510  4.4935 37.025  3.8121 -5.514643      5.892736 
1 1 1 6   5  20 o 15.552  3.8665 61.553    29.596  51.606    32.868  104.175   68.037  13.506  4.4245 17.599  6.3422 -4.093312      7.733085 
1 1 1 6   5  21 o 11.915  4.2719 42.639    30.831  42.639    30.831  0.0000    0.0000  11.915  4.2719 ?       ?      ?              ?        
1 1 1 6   6  0  o 278.382 3.7768 18746.94  475.288 17741.91  802.160 19290.66  590.007 272.479 6.1737 284.285 4.3523 -11.80557      7.553642 
1 1 1 6   6  1  o 213.906 3.5248 10917.05  359.538 10917.05  359.538 0.0000    0.0000  213.906 3.5248 ?       ?      ?              ?        
1 1 1 6   6  2  o 185.176 2.7724 8250.71   231.455 7971.23   395.061 8396.77   285.604 182.742 4.5336 187.610 3.1925 -4.868576      5.544861 
1 1 1 6   6  3  o 309.645 4.0933 22805.62  568.805 23192.07  992.606 22616.68  694.066 311.493 6.6826 307.797 4.7288 3.695251       8.186539 
1 1 1 6   6  4  o 176.139 2.1912 7399.56   184.013 7588.23   262.469 7217.18   258.055 178.347 3.0863 173.931 3.1114 4.415909       4.382428 
1 1 1 6   6  5  o 350.008 5.2767 29312.92  880.395 30230.52  1263.72 28447.57  1227.22 355.327 7.4583 344.688 7.4664 10.63919       10.55339 
1 1 1 6   6  6  o 255.840 2.8688 15614.36  349.800 16266.99  503.719 15006.50  486.133 260.999 4.0473 250.681 4.0668 10.31781       5.737555 
1 1 1 6   6  7  o 240.110 3.8696 13775.82  443.055 0.0000    0.0000  13775.82  443.055 ?       ?      240.110 3.8696 ?              ?        
1 1 1 6   6  8  o 102.101 1.7345 2488.67   84.447  2499.76   119.366 2477.56   119.485 102.329 2.4462 101.873 2.4596 0.4560623      3.468995 
1 1 1 6   6  9  o 130.693 1.9086 4076.09   118.830 4334.66   170.789 3833.46   165.441 134.710 2.6588 126.675 2.7389 8.034317       3.817111 
1 1 1 6   6  10 o 146.710 2.0132 5144.45   140.826 5242.27   200.476 5049.15   197.867 148.088 2.8390 145.332 2.8551 2.755402       4.026369 
1 1 1 6   6  11 o 150.174 2.0578 5394.54   147.321 5224.33   206.446 5571.15   210.294 147.757 2.9301 152.590 2.8901 -4.833160      4.115592 
1 1 1 6   6  12 f 79.667  1.7513 1518.47   66.511  1568.78   94.589  1469.26   93.542  80.975  2.4497 78.359  2.5034 2.616402       3.502565 
1 1 1 6   6  13 f 97.169  1.8011 2262.48   83.450  2284.40   118.520 2240.92   117.517 97.636  2.5457 96.702  2.5485 0.9341202      3.602117 
1 1 1 6   6  14 o 55.688  1.8883 743.208   50.088  786.444   72.792  704.328   69.029  57.223  2.6677 54.152  2.6732 3.070618       3.776555 
1 1 1 6   6  15 o 107.778 1.8838 2793.19   96.765  2922.36   138.622 2670.42   135.139 110.217 2.6376 105.340 2.6903 4.877007       3.767574 
1 1 1 6   6  16 o 27.909  4.4741 226.661   51.054  147.810   110.142 248.240   57.617  23.937  8.1058 31.880  3.7901 -7.942924      8.948114 
1 1 1 6   6  17 o 60.008  2.0794 878.227   59.392  930.049   83.477  825.104   84.519  61.850  2.8304 58.167  3.0472 3.683270       4.158884 
1 1 1 6   6  18 o 71.361  2.9300 1253.15   99.704  1253.15   99.704  0.0000    0.0000  71.361  2.9300 ?       ?      ?              ?        
1 1 1 6   6  19 o 16.346  3.9908 70.287    41.762  114.529   57.091  19.365    61.250  19.714  5.7306 12.978  5.5556 6.736238       7.981572 
1 1 1 6   6  20 o 21.985  5.2761 149.612   54.607  149.612   54.607  0.0000    0.0000  21.985  5.2761 ?       ?      ?              ?        
1 1 1 6   6  21 o 38.476  2.7047 392.370   49.625  392.370   49.625  0.0000    0.0000  38.476  2.7047 ?       ?      ?              ?        
1 1 1 6   7  0  o 152.262 1.9984 5527.55   145.058 5353.25   202.888 5709.82   207.475 149.808 2.8401 154.717 2.8122 -4.909500      3.996852 
1 1 1 6   7  1  o 210.913 2.4679 10605.94  248.116 10254.65  345.868 10978.39  356.136 207.317 3.4986 214.509 3.4817 -7.191879      4.935804 
1 1 1 6   7  2  o 175.597 2.1783 7351.18   182.336 7116.68   254.524 7598.41   261.336 172.722 3.0903 178.473 3.0708 -5.750656      4.356541 
1 1 1 6   7  3  f 201.828 2.3940 9718.73   230.398 9753.82   326.022 9683.73   325.643 202.192 3.3814 201.464 3.3897 0.7281494      4.787929 
1 1 1 6   7  4  o 162.622 2.0886 6306.20   161.911 6527.91   231.569 6094.15   226.470 165.418 2.9357 159.826 2.9715 5.591431       4.177146 
1 1 1 6   7  5  o 491.440 7.2132 58059.43  1690.14 59153.31  2413.22 57006.30  2367.85 495.981 10.204 486.899 10.198 9.082123       14.42639 
1 1 1 6   7  6  o 251.264 5.6658 15107.79  678.855 15107.79  678.855 0.0000    0.0000  251.264 5.6658 ?       ?      ?              ?        
1 1 1 6   7  7  o 158.742 2.5265 5888.92   179.091 6395.04   320.358 5658.84   215.994 163.539 4.1080 153.946 2.9423 9.593369       5.053045 
1 1 1 6   7  8  o 115.835 3.6338 3208.94   200.719 3208.94   200.719 0.0000    0.0000  115.835 3.6338 ?       ?      ?              ?        
1 1 1 6   7  9  o 113.110 1.7997 3053.57   97.005  3213.34   139.134 2902.44   135.316 115.990 2.5156 110.231 2.5743 5.758499       3.599331 
1 1 1 6   7  10 o 144.586 2.0027 4997.79   138.070 5082.56   196.177 4914.60   194.355 145.802 2.8217 143.369 2.8429 2.432358       4.005456 
1 1 1 6   7  11 o 103.838 1.7992 2578.05   89.004  2430.26   124.793 2731.06   126.977 100.803 2.5962 106.872 2.4916 -6.069595      3.598366 
1 1 1 6   7  12 o 100.688 1.7949 2427.00   86.159  2359.67   121.471 2495.17   122.228 99.279  2.5659 102.098 2.5106 -2.819458      3.589791 
1 1 1 6   7  13 f 55.849  1.8925 748.185   50.398  754.089   71.261  742.277   71.287  56.071  2.6652 55.627  2.6874 0.4436913      3.784927 
1 1 1 6   7  14 o 25.913  2.9722 165.204   35.672  191.590   51.726  141.273   49.261  28.120  3.8576 23.706  4.5227 4.413363       5.944380 
1 1 1 6   7  15 o 33.891  2.6479 284.424   41.072  381.585   58.842  192.104   57.357  39.746  3.1047 28.036  4.2903 11.70945       5.295779 
1 1 1 6   7  16 o 33.223  4.2521 285.286   54.928  285.743   62.545  283.746   114.842 34.163  3.8394 32.283  7.5883 1.880352       8.504264 
1 1 1 6   7  17 o 80.236  2.6257 1634.03   89.934  1694.85   107.127 1488.83   165.519 83.510  2.6901 76.962  4.5101 6.547958       5.251487 
1 1 1 6   7  18 o 26.895  3.6593 198.494   45.213  231.377   61.141  158.816   67.163  30.059  4.2656 23.732  5.9469 6.326773       7.318552 
1 1 1 6   7  19 o 51.456  2.6668 698.496   63.241  736.103   81.480  641.516   100.295 53.852  3.1730 49.059  4.2872 4.792648       5.333697 
1 1 1 6   7  20 o 23.533  4.5736 207.827   56.412  145.658   86.200  254.398   74.607  19.049  7.0925 28.017  5.7763 -8.967659      9.147120 
1 1 1 6   7  21 o 10.506  4.1794 30.204    31.371  30.204    31.371  0.0000    0.0000  10.506  4.1794 ?       ?      ?              ?        
1 1 1 6   8  0  o 231.275 2.6405 12762.55  291.202 12700.52  410.973 12825.09  412.675 230.710 3.7356 231.839 3.7328 -1.128754      5.281019 
1 1 1 6   8  1  o 289.351 3.1594 19982.72  435.905 20183.24  619.411 19785.98  613.556 290.789 4.4670 287.913 4.4690 2.876099       6.318738 
1 1 1 6   8  2  o 316.053 3.4056 23840.13  513.170 24378.15  733.692 23324.85  718.025 319.543 4.8151 312.563 4.8175 6.979645       6.811253 
1 1 1 6   8  3  o 235.022 2.6798 13175.05  300.248 13587.92  429.948 12782.05  419.475 238.615 3.7786 231.429 3.8011 7.185379       5.359692 
1 1 1 6   8  4  f 144.371 2.4172 5049.06   157.196 5213.67   194.598 4739.92   266.681 147.831 2.7605 140.911 3.9689 6.920959       4.834497 
1 1 1 6   8  5  o 191.702 3.2838 8770.82   299.965 9246.71   431.502 8325.77   417.283 196.733 4.5996 186.672 4.6878 10.06113       6.567524 
1 1 1 6   8  6  o 336.573 3.6119 27107.22  579.689 27318.62  821.907 26897.98  817.717 337.880 5.1013 335.265 5.1149 2.614655       7.223897 
1 1 1 6   8  7  o 82.872  1.6640 1639.33   65.752  1645.64   92.487  1632.89   93.495  83.034  2.3358 82.710  2.3705 0.3236694      3.328009 
1 1 1 6   8  8  o 124.479 1.8493 3695.57   109.680 3497.20   152.170 3910.06   158.230 121.005 2.6372 127.952 2.5933 -6.947136      3.698672 
1 1 1 6   8  9  o 89.870  1.6977 1929.02   72.745  1965.86   103.123 1892.52   102.632 90.725  2.3837 89.015  2.4179 1.710693       3.395305 
1 1 1 6   8  10 o 139.945 1.9726 4680.76   131.562 4912.04   188.310 4460.22   183.883 143.326 2.7553 136.565 2.8237 6.760544       3.945246 
1 1 1 6   8  11 o 103.594 2.2106 2483.38   101.745 2341.15   121.728 2813.09   185.337 98.923  2.5805 108.265 3.5900 -9.341362      4.421218 
1 1 1 6   8  12 o 132.204 2.4187 4147.45   142.227 4055.87   171.609 4348.35   254.174 130.085 2.7665 134.323 3.9682 -4.237946      4.837408 
1 1 1 6   8  13 o 77.316  2.5120 1433.45   92.612  1433.45   92.612  0.0000    0.0000  77.316  2.5120 ?       ?      ?              ?        
1 1 1 6   8  14 o 10.427  3.2167 -8.0652   30.303  1.1728    43.046  -17.1415  42.668  10.980  4.6777 9.8742  4.4166 1.105668       6.433320 
1 1 1 6   8  15 o 45.193  2.1295 493.182   45.873  500.409   66.008  486.432   63.797  45.507  3.0418 44.879  2.9811 0.6282578      4.259034 
1 1 1 6   8  16 o 46.213  3.0808 513.685   59.877  560.426   118.250 497.568   69.437  47.207  5.2531 45.219  3.2202 1.987026       6.161591 
1 1 1 6   8  17 o 30.034  4.8805 214.433   57.989  333.298   129.982 184.896   64.795  33.684  8.1751 26.384  5.3335 7.299526       9.761086 
1 1 1 6   8  18 o 43.511  3.8875 441.362   66.277  655.020   152.907 391.935   73.544  47.814  6.7064 39.207  3.9337 8.607258       7.774948 
1 1 1 6   8  19 o 18.293  5.1773 90.947    60.062  163.127   123.273 68.477    68.779  20.761  8.2767 15.824  6.2221 4.936881       10.35464 
1 1 1 6   8  20 o 21.615  6.6141 177.578   74.538  0.0000    0.0000  177.578   74.538  ?       ?      21.615  6.6141 ?              ?        
1 1 1 6   9  0  o 206.936 2.4331 10216.66  240.089 10260.01  340.276 10173.68  338.804 207.373 3.4411 206.499 3.4407 0.8743439      4.866185 
1 1 1 6   9  1  o 235.770 3.7916 13264.75  426.273 13264.75  426.273 0.0000    0.0000  235.770 3.7916 ?       ?      ?              ?        
1 1 1 6   9  2  o 353.389 3.7543 29820.14  632.541 30461.15  904.251 29205.92  885.152 357.107 5.3102 349.672 5.3085 7.434937       7.508575 
1 1 1 6   9  3  o 216.452 2.5201 11169.50  259.964 11680.40  374.268 10693.22  361.361 221.230 3.5478 211.673 3.5801 9.557022       5.040205 
1 1 1 6   9  4  o 208.146 3.0200 10445.32  283.448 10659.64  350.110 10037.62  482.890 211.331 3.4742 204.962 4.9408 6.369980       6.039987 
1 1 1 6   9  5  o 211.488 3.5126 10695.94  354.214 10852.49  502.046 10540.77  499.829 213.032 4.9422 209.944 4.9927 3.088226       7.025117 
1 1 1 6   9  6  o 149.035 2.4788 5361.61   165.641 5472.17   203.454 5144.25   285.263 151.393 2.8183 146.677 4.0785 4.716324       4.957513 
1 1 1 6   9  7  o 58.744  2.0814 795.135   53.902  751.433   64.084  900.825   99.658  56.103  2.3954 61.386  3.4046 -5.283131      4.162841 
1 1 1 6   9  8  o 64.741  2.3104 1000.78   71.325  1000.78   71.325  0.0000    0.0000  64.741  2.3104 ?       ?      ?              ?        
1 1 1 6   9  9  o 148.116 2.0156 5243.56   142.340 5143.62   199.644 5346.89   202.996 146.680 2.8543 149.552 2.8465 -2.871460      4.031102 
1 1 1 6   9  10 o 137.283 1.9604 4507.05   128.291 4671.43   182.971 4348.10   179.928 139.749 2.7457 134.817 2.7988 4.931580       3.920725 
1 1 1 6   9  11 o 189.086 2.3426 8563.99   211.048 8140.26   292.053 9027.11   305.322 184.195 3.3251 193.978 3.3008 -9.783218      4.685273 
1 1 1 6   9  12 o 58.833  2.5622 829.370   71.881  829.370   71.881  0.0000    0.0000  58.833  2.5622 ?       ?      ?              ?        
1 1 1 6   9  13 o 124.110 1.9258 3699.05   113.965 3769.78   162.080 3629.89   160.276 125.287 2.7130 122.933 2.7341 2.353661       3.851690 
1 1 1 6   9  14 o 22.702  2.9776 140.805   34.167  13.938    48.898  261.844   47.762  12.453  5.1211 32.951  3.0397 -20.49816      5.955273 
1 1 1 6   9  15 o 21.716  3.4385 121.082   34.692  117.112   50.385  124.660   47.838  21.334  5.0339 22.098  4.6853 -0.7633152     6.876913 
1 1 1 6   9  16 o 43.893  2.2608 469.954   47.263  443.274   66.738  496.798   66.944  42.616  3.2841 45.170  3.1080 -2.554218      4.521609 
1 1 1 6   9  17 o 16.220  4.0979 60.030    40.739  36.753    54.676  89.080    61.082  14.108  5.5474 18.333  6.0329 -4.225273      8.195720 
1 1 1 6   9  18 o 28.264  3.3170 213.814   43.592  197.294   61.812  230.160   61.487  26.829  5.0160 29.699  4.3417 -2.869919      6.634014 
1 1 1 6   9  19 o 27.304  3.3796 240.632   33.482  265.729   38.226  157.921   69.396  32.614  2.4580 21.995  6.2964 10.61901       6.759175 
1 1 1 6   9  20 o 18.101  6.1071 124.245   62.520  0.0000    0.0000  124.245   62.520  ?       ?      18.101  6.1071 ?              ?        
1 1 1 6   10 0  o 209.333 3.4731 10455.68  346.686 10455.68  346.686 0.0000    0.0000  209.333 3.4731 ?       ?      ?              ?        
1 1 1 6   10 1  o 250.157 3.9701 14936.26  473.585 14936.26  473.585 0.0000    0.0000  250.157 3.9701 ?       ?      ?              ?        
1 1 1 6   10 2  o 201.216 2.9212 9585.50   263.033 9436.97   319.521 9897.76   463.302 198.862 3.3695 203.570 4.7728 -4.708084      5.842327 
1 1 1 6   10 3  o 168.757 3.0037 6795.35   241.711 6795.35   241.711 0.0000    0.0000  168.757 3.0037 ?       ?      ?              ?        
1 1 1 6   10 4  o 150.445 2.8473 5373.54   203.507 6059.35   300.224 4790.56   276.806 159.277 3.9529 141.613 4.0991 17.66360       5.694530 
1 1 1 6   10 5  o 203.029 3.4153 9863.73   330.629 9835.46   464.513 9892.76   470.710 202.738 4.8049 203.320 4.8550 -0.5820313     6.830652 
1 1 1 6   10 6  o 166.881 2.1319 6651.47   169.639 6565.95   237.976 6739.82   241.883 165.791 3.0102 167.971 3.0199 -2.179779      4.263880 
1 1 1 6   10 7  o 162.085 2.0980 6277.04   162.148 6203.51   227.793 6352.56   230.862 161.123 2.9648 163.047 2.9693 -1.923615      4.196086 
1 1 1 6   10 8  o 54.831  1.6920 717.679   44.209  681.906   61.832  755.093   63.235  53.432  2.4268 56.229  2.3584 -2.797077      3.383954 
1 1 1 6   10 9  o 102.604 2.4897 2515.82   121.813 2515.82   121.813 0.0000    0.0000  102.604 2.4897 ?       ?      ?              ?        
1 1 1 6   10 10 o 100.465 1.7694 2413.80   84.756  2412.95   118.907 2414.67   120.841 100.450 2.4824 100.480 2.5220 -0.3105164E-01 3.538812 
1 1 1 6   10 11 o 122.047 2.6522 3567.49   154.350 3567.49   154.350 0.0000    0.0000  122.047 2.6522 ?       ?      ?              ?        
1 1 1 6   10 12 o 78.707  2.5450 1485.10   95.518  0.0000    0.0000  1485.10   95.518  ?       ?      78.707  2.5450 ?              ?        
1 1 1 6   10 13 o 77.055  1.7976 1425.61   66.048  1415.92   93.657  1435.19   93.158  76.792  2.5577 77.319  2.5267 -0.5274048     3.595239 
1 1 1 6   10 14 f 67.865  1.8519 1109.53   59.839  1044.52   84.935  1173.59   84.319  65.869  2.7041 69.862  2.5311 -3.992912      3.703843 
1 1 1 6   10 15 o 37.193  2.4080 336.601   42.690  329.068   60.750  343.950   60.002  36.769  3.4648 37.618  3.3450 -0.8483353     4.815970 
1 1 1 6   10 16 o 29.191  2.7635 211.615   38.213  238.762   54.066  184.518   54.017  31.139  3.6412 27.243  4.1581 3.895947       5.526998 
1 1 1 6   10 17 o 21.360  5.1160 114.340   50.219  106.438   54.741  156.329   126.188 19.700  5.5759 23.021  8.5794 -3.321011      10.23210 
1 1 1 6   10 18 o 22.376  3.9771 148.947   43.428  182.294   58.944  109.352   64.229  25.593  5.0093 19.159  6.1788 6.433935       7.954254 
1 1 1 6   10 19 o 24.651  3.3706 193.895   31.943  210.179   36.561  141.381   65.657  28.790  2.6632 20.512  6.1928 8.277847       6.741151 
1 1 1 6   10 20 o 12.285  3.6660 38.811    36.000  22.503    45.884  64.922    58.060  10.884  4.7344 13.686  5.5986 -2.802255      7.332001 
1 1 1 6   11 0  o 190.531 2.3005 8655.04   208.924 8977.72   300.246 8352.12   290.904 193.972 3.2461 187.091 3.2607 6.881073       4.601007 
1 1 1 6   11 1  o 185.646 2.2636 8213.00   200.240 8652.64   288.810 7806.03   277.871 190.425 3.1806 180.867 3.2218 9.557571       4.527287 
1 1 1 6   11 2  o 70.840  1.5780 1200.53   53.076  1328.39   75.036  1072.50   75.086  74.628  2.1086 67.052  2.3483 7.575333       3.156066 
1 1 1 6   11 3  o 181.090 2.2290 7827.13   192.472 7773.68   270.759 7881.74   273.657 180.465 3.1464 181.715 3.1582 -1.249268      4.457982 
1 1 1 6   11 4  o 209.350 3.4927 10472.33  348.393 9957.25   482.632 11032.77  503.431 203.980 4.9619 214.721 4.9168 -10.74109      6.985386 
1 1 1 6   11 5  o 126.797 2.6121 3844.29   157.704 4122.62   224.738 3574.29   221.354 131.329 3.5887 122.265 3.7967 9.063637       5.224288 
1 1 1 6   11 6  o 165.737 2.1228 6563.67   167.765 6577.67   236.493 6549.49   238.026 165.917 2.9891 165.558 3.0150 0.3588867      4.245643 
1 1 1 6   11 7  o 160.227 2.0857 6135.19   159.344 6070.20   223.772 6202.04   226.956 159.367 2.9446 161.087 2.9546 -1.719971      4.171363 
1 1 1 6   11 8  o 104.901 2.4690 2629.10   123.503 2629.10   123.503 0.0000    0.0000  104.901 2.4690 ?       ?      ?              ?        
1 1 1 6   11 9  o 114.588 2.5635 3139.40   140.075 3139.40   140.075 0.0000    0.0000  114.588 2.5635 ?       ?      ?              ?        
1 1 1 6   11 10 o 98.252  2.0931 2292.93   93.369  2248.91   115.052 2377.83   159.796 96.953  2.4886 99.551  3.3662 -2.598244      4.186190 
1 1 1 6   11 11 o 195.422 2.9416 9264.33   259.185 9359.10   319.439 9081.72   443.411 197.298 3.3953 193.545 4.8044 3.752823       5.883111 
1 1 1 6   11 12 o 103.708 2.1634 2559.74   101.937 2499.25   125.612 2676.42   174.455 102.063 2.5810 105.352 3.4726 -3.289177      4.326718 
1 1 1 6   11 13 o 99.262  2.1687 2357.63   98.021  2316.88   121.280 2434.39   166.452 98.190  2.5902 100.334 3.4790 -2.143723      4.337408 
1 1 1 6   11 14 o 102.372 2.2432 2559.28   104.566 2620.03   130.779 2451.62   174.105 104.304 2.6294 100.441 3.6351 3.863426       4.486414 
1 1 1 6   11 15 o 57.782  2.2081 798.851   59.174  760.563   74.640  863.633   97.088  56.055  2.7924 59.509  3.4214 -3.454395      4.416266 
1 1 1 6   11 16 o 13.493  3.7327 31.826    35.138  41.971    48.678  20.789    50.775  14.170  5.3192 12.815  5.2381 1.355098       7.465366 
1 1 1 6   11 17 o 26.541  4.2139 265.160   53.375  318.540   59.137  30.577    123.971 35.652  3.4785 17.429  7.6764 18.22319       8.427712 
1 1 1 6   11 18 o 36.446  2.7806 360.878   39.290  372.560   44.866  322.451   81.372  38.793  2.4254 34.099  5.0043 4.694248       5.561107 
1 1 1 6   11 19 o 11.253  3.3952 21.606    26.306  21.429    28.896  22.462    63.578  10.109  4.0144 12.397  5.4768 -2.288526      6.790442 
1 1 1 6   11 20 f 11.801  3.0958 39.616    24.504  66.346    36.081  16.734    33.383  14.018  4.6379 9.5831  4.1019 4.434944       6.191579 
1 1 1 6   12 0  o 250.016 3.9729 14924.01  473.646 14924.01  473.646 0.0000    0.0000  250.016 3.9729 ?       ?      ?              ?        
1 1 1 6   12 1  o 149.279 2.8015 5317.29   199.422 5317.29   199.422 0.0000    0.0000  149.279 2.8015 ?       ?      ?              ?        
1 1 1 6   12 2  o 271.600 3.0039 17620.84  388.984 17279.90  544.323 17976.67  556.077 268.917 4.2448 274.284 4.2516 -5.367157      6.007868 
1 1 1 6   12 3  o 121.083 1.7997 3499.55   103.893 3536.84   146.190 3461.50   147.676 121.736 2.5184 120.430 2.5715 1.306168       3.599302 
1 1 1 6   12 4  o 206.907 3.4668 10251.40  341.988 10501.11  488.608 10011.58  478.829 209.378 4.8938 204.436 4.9118 4.942062       6.933630 
1 1 1 6   12 5  o 26.819  3.2551 196.796   37.145  251.606   47.601  111.448   59.399  32.449  3.0763 21.189  5.7376 11.25960       6.510290 
1 1 1 6   12 6  o 47.893  1.7049 548.202   38.903  568.133   54.648  527.724   55.393  48.778  2.3495 47.008  2.4712 1.770409       3.409786 
1 1 1 6   12 7  o 65.995  1.6283 1041.10   51.195  1083.65   71.989  997.570   72.818  67.363  2.2411 64.627  2.3629 2.736435       3.256670 
1 1 1 6   12 8  o 41.352  1.8220 408.742   35.749  356.272   49.735  464.830   51.421  38.601  2.7020 44.103  2.4451 -5.501808      3.644071 
1 1 1 6   12 9  o 87.154  1.6978 1815.84   70.539  1756.84   99.034  1876.59   100.495 85.715  2.4230 88.593  2.3788 -2.877960      3.395540 
1 1 1 6   12 10 o 67.683  2.5124 1113.43   79.668  1026.19   121.861 1178.54   105.282 65.284  3.9145 70.083  3.1504 -4.798965      5.024758 
1 1 1 6   12 11 o 121.403 1.8888 3534.30   109.332 3463.05   153.555 3607.57   155.704 120.160 2.6799 122.646 2.6623 -2.486328      3.777590 
1 1 1 6   12 12 o 84.023  2.4998 1694.32   100.158 1694.32   100.158 0.0000    0.0000  84.023  2.4998 ?       ?      ?              ?        
1 1 1 6   12 13 o 55.024  1.9249 728.684   50.503  731.359   71.873  726.074   70.980  55.121  2.7344 54.926  2.7100 0.1948814      3.849866 
1 1 1 6   12 14 o 70.960  1.8972 1214.11   64.184  1185.39   89.752  1244.17   91.824  70.101  2.6850 71.819  2.6813 -1.718071      3.794482 
1 1 1 6   12 15 o 69.521  2.1498 1152.14   69.175  1081.61   86.765  1275.16   114.598 66.801  2.7238 72.242  3.3266 -5.441246      4.299521 
1 1 1 6   12 16 o 32.953  2.8613 270.492   44.715  235.111   60.531  312.989   66.340  30.555  4.1545 35.351  3.9355 -4.795820      5.722538 
1 1 1 6   12 17 o 23.662  5.1526 148.510   51.496  133.534   56.203  226.850   128.544 21.755  5.4337 25.568  8.7563 -3.812716      10.30525 
1 1 1 6   12 18 o 38.253  2.5043 361.135   38.710  343.012   43.947  423.864   81.762  37.072  2.4860 39.435  4.3480 -2.362839      5.008538 
1 1 1 6   12 19 o 17.191  3.7929 84.410    28.323  74.768    31.089  131.479   68.687  15.919  4.0775 18.462  6.3967 -2.543408      7.585703 
1 1 1 6   13 0  o 128.486 2.6057 3939.29   159.649 3939.29   159.649 0.0000    0.0000  128.486 2.6057 ?       ?      ?              ?        
1 1 1 6   13 1  f 68.985  2.1898 1135.43   72.034  1135.43   72.034  0.0000    0.0000  68.985  2.1898 ?       ?      ?              ?        
1 1 1 6   13 2  o 97.063  1.6666 2249.75   77.093  2314.54   108.297 2183.19   109.770 98.483  2.3061 95.644  2.4068 2.839127       3.333286 
1 1 1 6   13 3  o 159.201 2.0644 6050.28   156.676 5907.26   218.707 6201.05   224.557 157.270 2.9163 161.132 2.9226 -3.862671      4.128716 
1 1 1 6   13 4  o 145.083 2.7946 5034.61   193.265 5233.17   276.532 4845.01   270.214 147.882 3.9215 142.283 3.9826 5.598251       5.589226 
1 1 1 6   13 5  o 102.104 2.4218 2492.06   117.776 2466.07   162.316 2520.95   171.155 101.549 3.3520 102.659 3.4963 -1.110077      4.843556 
1 1 1 6   13 6  o 107.538 1.7432 2762.59   89.379  2776.01   125.616 2748.83   127.200 107.804 2.4436 107.272 2.4867 0.5323868      3.486347 
1 1 1 6   13 7  o 138.478 1.9336 4578.19   127.587 4354.95   176.889 4820.26   184.202 134.963 2.7486 141.994 2.7205 -7.031204      3.867243 
1 1 1 6   13 8  o 57.908  1.6667 801.055   46.006  771.261   64.239  832.428   65.918  56.802  2.3716 59.013  2.3424 -2.211292      3.333431 
1 1 1 6   13 9  o 87.849  1.7007 1846.32   71.235  1887.26   100.960 1805.73   100.525 88.822  2.3837 86.877  2.4265 1.945007       3.401474 
1 1 1 6   13 10 o 42.300  2.9576 460.356   55.394  338.885   89.356  536.176   70.596  37.351  5.0170 47.249  3.1334 -9.897903      5.915105 
1 1 1 6   13 11 o 90.128  1.7746 1947.75   76.248  1883.38   106.926 2014.35   108.758 88.609  2.5306 91.647  2.4886 -3.038246      3.549257 
1 1 1 6   13 12 o 70.276  2.2357 1144.66   69.320  1074.51   82.403  1314.46   128.206 66.872  2.5842 73.680  3.6490 -6.808075      4.471382 
1 1 1 6   13 13 o 69.251  1.8224 1154.37   60.168  1129.56   85.103  1179.16   85.077  68.500  2.6054 70.002  2.5487 -1.502251      3.644718 
1 1 1 6   13 14 o 73.513  1.8740 1304.21   65.659  1250.21   91.480  1361.58   94.297  71.939  2.6667 75.087  2.6336 -3.148094      3.747970 
1 1 1 6   13 15 o 43.941  3.8576 551.513   67.810  366.409   116.233 647.021   83.491  36.565  6.9198 51.318  3.4118 -14.75363      7.715155 
1 1 1 6   13 16 o 18.597  3.7572 88.221    37.860  40.510    51.194  145.812   56.245  14.023  5.4090 23.172  5.2161 -9.148248      7.514316 
1 1 1 6   13 17 o 9.0060  3.6940 9.9213    25.362  9.9213    25.362  0.0000    0.0000  9.0060  3.6940 ?       ?      ?              ?        
1 1 1 6   13 18 o 22.908  3.0930 99.370    34.158  22.891    39.409  330.387   68.492  11.152  4.5931 34.664  4.1436 -23.51180      6.185950 
1 1 1 6   13 19 o 15.770  2.9340 96.402    26.174  113.873   28.167  -14.1172  70.842  20.719  2.8510 10.821  5.1289 9.897583       5.867999 
1 1 1 6   14 0  o 145.348 1.9572 5042.39   135.628 4905.16   190.317 5184.01   193.334 143.338 2.7844 147.359 2.7514 -4.020218      3.914467 
1 1 1 6   14 1  o 83.829  1.6002 1677.11   63.962  1674.35   89.890  1679.94   91.034  83.760  2.2506 83.899  2.2754 -0.1387939     3.200429 
1 1 1 6   14 2  o 66.571  1.5792 1053.02   50.017  972.878   68.210  1146.23   73.563  63.843  2.2406 69.299  2.2261 -5.455372      3.158442 
1 1 1 6   14 3  o 95.653  2.3173 2184.33   105.695 2184.33   105.695 0.0000    0.0000  95.653  2.3173 ?       ?      ?              ?        
1 1 1 6   14 4  o 179.502 3.1562 7718.21   270.048 7441.27   376.597 8011.34   387.446 176.186 4.4825 182.818 4.4444 -6.632629      6.312336 
1 1 1 6   14 5  o 115.286 2.5149 3183.50   138.129 3252.22   192.679 3110.84   198.123 116.578 3.4661 113.994 3.6448 2.584251       5.029718 
1 1 1 6   14 6  o 140.135 1.9436 4694.14   129.864 4639.16   182.262 4750.82   185.081 139.302 2.7438 140.967 2.7534 -1.665146      3.887104 
1 1 1 6   14 7  o 48.380  1.6932 558.504   38.990  512.152   54.027  608.882   56.324  46.286  2.4478 50.474  2.3401 -4.187817      3.386439 
1 1 1 6   14 8  o 49.286  1.7165 581.052   40.315  553.952   56.698  608.765   57.336  48.121  2.4709 50.451  2.3833 -2.330471      3.432979 
1 1 1 6   14 9  o 81.964  2.3642 1607.94   92.405  1607.94   92.405  0.0000    0.0000  81.964  2.3642 ?       ?      ?              ?        
1 1 1 6   14 10 o 42.483  2.9834 466.038   55.692  348.637   91.746  534.541   70.081  37.815  5.0879 47.150  3.1170 -9.335037      5.966762 
1 1 1 6   14 11 o 99.755  1.8056 2388.69   85.881  2351.23   120.423 2427.46   122.513 98.959  2.5519 100.550 2.5552 -1.590462      3.611277 
1 1 1 6   14 12 o 35.143  3.0517 277.309   45.419  251.873   52.234  356.148   91.961  32.263  3.3952 38.023  5.0720 -5.759594      6.103482 
1 1 1 6   14 13 o 47.171  2.0486 537.513   46.007  497.582   64.305  579.386   65.851  45.361  2.9729 48.982  2.8193 -3.621628      4.097168 
1 1 1 6   14 14 o 43.114  2.1711 453.085   44.472  407.536   62.676  499.269   63.112  40.886  3.2147 45.342  2.9190 -4.455879      4.342216 
1 1 1 6   14 15 o 13.483  4.1361 11.554    45.032  -81.0873  105.416 32.233    49.805  13.501  6.3557 13.465  5.2946 0.3592587E-01  8.272100 
1 1 1 6   14 16 o 25.438  3.3668 172.488   39.934  189.202   56.866  156.225   56.093  26.995  4.4176 23.881  5.0818 3.114052       6.733513 
1 1 1 6   14 17 o 19.978  5.0948 115.934   48.688  115.934   48.688  0.0000    0.0000  19.978  5.0948 ?       ?      ?              ?        
1 1 1 6   14 18 o 24.694  3.4408 202.080   30.677  214.356   34.162  150.956   69.714  29.060  2.4653 20.327  6.4248 8.733133       6.881585 
1 1 1 6   14 19 o 11.525  3.4963 30.400    26.100  24.992    28.162  63.319    69.479  9.9168  3.9552 13.134  5.7665 -3.216905      6.992617 
1 1 1 6   15 0  o 120.810 2.5370 3484.85   146.150 3484.85   146.150 0.0000    0.0000  120.810 2.5370 ?       ?      ?              ?        
1 1 1 6   15 1  o 194.757 3.3129 9067.48   307.665 9067.48   307.665 0.0000    0.0000  194.757 3.3129 ?       ?      ?              ?        
1 1 1 6   15 2  o 154.002 2.0244 5662.87   148.616 5508.26   207.025 5827.26   213.471 151.835 2.8594 156.169 2.8666 -4.333862      4.048848 
1 1 1 6   15 3  o 42.862  1.6790 439.325   34.127  444.800   46.065  432.664   50.810  43.162  2.2381 42.561  2.5035 0.6004448      3.358101 
1 1 1 6   15 4  o 84.219  2.3320 1696.68   93.450  1551.18   130.646 1849.12   133.723 80.513  3.4029 87.925  3.1894 -7.412292      4.663924 
1 1 1 6   15 5  o 40.142  2.5003 386.118   46.891  386.831   60.570  385.053   74.079  40.207  3.1592 40.078  3.8763 0.1290169      5.000576 
1 1 1 6   15 6  o 209.069 2.4775 10476.63  246.983 10434.27  347.712 10519.78  350.884 208.645 3.4949 209.493 3.5125 -0.8476105     4.954946 
1 1 1 6   15 7  o 53.301  1.6591 678.373   42.129  639.620   58.444  720.293   60.785  51.718  2.3698 54.885  2.3225 -3.167892      3.318161 
1 1 1 6   15 8  o 65.283  1.6585 1019.70   51.626  1007.54   72.587  1032.14   73.440  64.889  2.3459 65.676  2.3450 -0.7872772     3.316957 
1 1 1 6   15 9  o 77.587  1.6859 1440.89   62.345  1385.46   86.966  1499.50   89.425  76.050  2.3981 79.123  2.3701 -3.072258      3.371716 
1 1 1 6   15 10 f 65.106  2.5242 1017.49   77.468  1063.03   120.004 984.961   101.435 66.293  3.7962 63.919  3.3280 2.374802       5.048379 
1 1 1 6   15 11 o 28.711  2.4723 199.604   33.787  185.170   47.628  214.227   47.937  27.651  3.6121 29.771  3.3767 -2.119596      4.944685 
1 1 1 6   15 12 o 53.619  2.4742 630.306   57.152  551.975   66.131  861.452   113.601 47.823  2.8999 59.416  4.0096 -11.59320      4.948338 
1 1 1 6   15 13 o 89.450  1.8482 1932.47   78.802  1863.62   111.102 2002.17   111.787 87.830  2.6528 91.071  2.5741 -3.241188      3.696400 
1 1 1 6   15 14 o 45.116  2.0938 496.381   45.044  498.707   63.678  494.052   63.725  45.224  2.9528 45.007  2.9692 0.2171211      4.187541 
1 1 1 6   15 15 o 24.471  4.4060 199.790   53.660  56.067    118.173 237.120   60.227  18.362  7.7840 30.579  4.1303 -12.21654      8.811978 
1 1 1 6   15 16 o 23.946  3.0722 145.324   29.723  137.671   34.140  169.291   60.419  23.435  3.0551 24.457  5.3311 -1.022802      6.144472 
1 1 1 6   15 17 o 16.563  4.0914 77.033    32.125  77.033    32.125  0.0000    0.0000  16.563  4.0914 ?       ?      ?              ?        
1 1 1 6   15 18 o 21.887  3.4686 118.400   27.733  99.718    30.171  220.171   70.419  18.864  3.4824 24.910  5.9997 -6.046509      6.937131 
1 1 1 6   16 0  o 136.626 2.6814 4459.08   174.693 4459.08   174.693 0.0000    0.0000  136.626 2.6814 ?       ?      ?              ?        
1 1 1 6   16 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 6   16 2  o 137.611 2.6775 4524.80   175.700 4524.80   175.700 0.0000    0.0000  137.611 2.6775 ?       ?      ?              ?        
1 1 1 6   16 3  o 49.864  1.6263 596.104   38.479  621.627   52.602  566.723   56.436  51.021  2.1621 48.706  2.4299 2.315212       3.252537 
1 1 1 6   16 4  o 40.663  2.5782 396.181   49.965  378.919   70.203  413.901   71.128  39.762  3.7025 41.564  3.5888 -1.801414      5.156369 
1 1 1 6   16 5  o 173.578 3.1091 7218.76   256.857 6791.20   350.602 7714.12   377.376 168.058 4.3750 179.098 4.4188 -11.04066      6.218172 
1 1 1 6   16 6  o 118.242 1.8174 3345.55   102.433 3460.03   145.228 3232.23   144.498 120.261 2.5325 116.223 2.6073 4.038254       3.634752 
1 1 1 6   16 7  o 79.052  1.6475 1495.01   62.100  1479.41   87.181  1511.08   88.478  78.634  2.3250 79.470  2.3348 -0.8361588     3.295005 
1 1 1 6   16 8  o 28.626  2.1543 196.417   29.377  186.986   40.510  206.879   42.665  27.903  3.0446 29.349  3.0486 -1.446436      4.308527 
1 1 1 6   16 9  o 101.181 1.7645 2453.24   85.084  2345.06   118.456 2568.54   122.290 98.875  2.5124 103.488 2.4781 -4.612610      3.528915 
1 1 1 6   16 10 o 55.081  2.6933 756.464   67.878  648.865   107.929 826.869   87.305  51.600  4.3864 58.562  3.1264 -6.962158      5.386561 
1 1 1 6   16 11 o 53.180  1.8319 680.336   46.448  665.396   65.273  695.661   66.109  52.586  2.6030 53.774  2.5782 -1.187317      3.663719 
1 1 1 6   16 12 o 35.040  3.8802 332.082   53.449  354.797   62.565  270.720   102.830 38.195  3.4351 31.884  6.9588 6.310516       7.760447 
1 1 1 6   16 13 o 42.270  2.1332 434.511   42.961  428.276   59.367  441.365   62.248  41.966  2.9667 42.574  3.0662 -0.6080742     4.266453 
1 1 1 6   16 14 o 28.593  2.7238 203.809   36.934  176.891   51.177  233.069   53.357  26.560  4.0407 30.625  3.6536 -4.064812      5.447624 
1 1 1 6   16 15 o 52.035  3.4154 679.682   76.555  799.906   146.992 634.936   89.677  54.053  5.7029 50.018  3.7599 4.034779       6.830789 
1 1 1 6   16 16 o 15.241  3.3117 66.211    24.378  70.118    27.353  51.122    53.751  16.170  3.6357 14.312  5.5362 1.857657       6.623335 
1 1 1 6   16 17 o 25.990  3.0368 176.205   37.636  176.205   37.636  0.0000    0.0000  25.990  3.0368 ?       ?      ?              ?        
1 1 1 6   16 18 o 16.108  3.2598 92.275    25.269  96.974    27.236  63.227    67.718  18.883  3.0248 13.332  5.7754 5.550796       6.519551 
1 1 1 6   17 0  o 127.473 2.5993 3882.47   158.000 3882.47   158.000 0.0000    0.0000  127.473 2.5993 ?       ?      ?              ?        
1 1 1 6   17 1  f 91.688  2.2901 2007.87   100.127 2007.87   100.127 0.0000    0.0000  91.688  2.2901 ?       ?      ?              ?        
1 1 1 6   17 2  o 51.734  2.1447 639.183   52.908  639.183   52.908  0.0000    0.0000  51.734  2.1447 ?       ?      ?              ?        
1 1 1 6   17 3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 6   17 4  o 130.831 2.6689 4108.38   166.496 4054.79   234.924 4162.46   236.002 129.970 3.7906 131.692 3.7582 -1.721771      5.337800 
1 1 1 6   17 5  o 159.387 2.9616 6103.28   224.818 5871.22   308.774 6365.10   327.974 156.185 4.1459 162.590 4.2302 -6.404999      5.923139 
1 1 1 6   17 6  o 32.017  2.0127 249.314   30.269  278.593   41.162  214.836   44.667  34.111  2.5305 29.922  3.1305 4.189631       4.025370 
1 1 1 6   17 7  o 52.448  1.6788 659.919   41.906  698.455   58.821  620.202   59.716  54.014  2.2837 50.881  2.4612 3.132404       3.357543 
1 1 1 6   17 8  o 37.953  1.8998 347.255   34.232  374.612   47.652  318.082   49.208  39.519  2.5287 36.388  2.8360 3.131737       3.799580 
1 1 1 6   17 9  o 75.815  2.4123 1379.35   87.209  1379.35   87.209  0.0000    0.0000  75.815  2.4123 ?       ?      ?              ?        
1 1 1 6   17 10 o 56.708  2.4108 785.641   58.539  761.298   109.472 795.390   69.276  55.896  4.1072 57.520  2.5257 -1.623852      4.821617 
1 1 1 6   17 11 o 103.152 2.5834 2563.74   127.074 2563.74   127.074 0.0000    0.0000  103.152 2.5834 ?       ?      ?              ?        
1 1 1 6   17 12 o 30.850  3.8174 211.246   48.829  176.880   55.881  322.223   100.419 26.718  4.3861 34.982  6.2492 -8.264452      7.634856 
1 1 1 6   17 13 o 31.412  2.5639 243.763   38.349  242.082   52.781  245.642   55.813  31.325  3.5335 31.498  3.7159 -0.1735268     5.127707 
1 1 1 6   17 14 o 46.468  2.1442 533.535   47.492  522.274   67.615  544.501   66.722  45.956  3.0855 46.981  2.9783 -1.025280      4.288408 
1 1 1 6   17 15 o 21.953  3.1533 154.633   28.310  180.287   32.860  80.749    55.764  27.005  2.5517 16.900  5.7674 10.10478       6.306652 
1 1 1 6   17 16 o 12.769  3.1998 45.329    23.974  53.384    26.992  15.240    52.171  13.860  3.9128 11.679  5.0641 2.181283       6.399632 
1 1 1 6   17 17 f 14.909  3.9238 65.432    28.275  65.432    28.275  0.0000    0.0000  14.909  3.9238 ?       ?      ?              ?        
1 1 1 6   18 0  o 101.907 2.3812 2481.50   115.713 2481.50   115.713 0.0000    0.0000  101.907 2.3812 ?       ?      ?              ?        
1 1 1 6   18 1  o 95.666  1.6551 2184.94   75.464  2103.75   104.930 2271.93   108.610 93.826  2.3453 97.505  2.3359 -3.678947      3.310130 
1 1 1 6   18 2  o 56.959  2.1470 775.170   58.313  775.170   58.313  0.0000    0.0000  56.959  2.1470 ?       ?      ?              ?        
1 1 1 6   18 3  o 73.063  1.6092 1276.14   55.971  1275.47   76.960  1276.90   81.548  73.049  2.2094 73.078  2.3402 -0.2947998E-01 3.218336 
1 1 1 6   18 4  o 87.391  2.3676 1833.31   98.406  1663.15   137.701 2010.92   140.681 83.224  3.4698 91.557  3.2223 -8.332809      4.735235 
1 1 1 6   18 5  o 52.463  2.9948 660.274   74.921  660.274   74.921  0.0000    0.0000  52.463  2.9948 ?       ?      ?              ?        
1 1 1 6   18 6  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 6   18 7  o 71.479  1.6668 1224.27   56.795  1212.52   79.154  1236.74   81.539  71.130  2.3337 71.829  2.3806 -0.6992950     3.333645 
1 1 1 6   18 8  o 68.402  1.6902 1121.31   55.097  1076.50   76.469  1169.68   79.455  66.982  2.3941 69.822  2.3864 -2.840187      3.380343 
1 1 1 6   18 9  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 6   18 10 o 72.518  1.7697 1265.18   61.180  1240.04   85.375  1291.73   87.717  71.780  2.4943 73.256  2.5111 -1.476242      3.539349 
1 1 1 6   18 11 o 56.837  1.8738 780.227   50.773  766.667   70.901  794.501   72.742  56.333  2.6394 57.341  2.6604 -1.007500      3.747544 
1 1 1 6   18 12 o 50.780  2.8768 629.554   65.804  607.527   80.247  674.773   114.976 49.763  3.3817 51.798  4.6550 -2.034042      5.753664 
1 1 1 6   18 13 o 23.262  3.4151 143.583   36.593  144.403   53.321  142.853   50.311  23.269  4.9574 23.256  4.6984 0.1228523E-01  6.830135 
1 1 1 6   18 14 o 27.213  3.3479 202.191   41.132  220.944   53.928  176.107   63.600  29.392  3.8477 25.033  5.4799 4.358664       6.695836 
1 1 1 6   18 15 o 34.379  2.4263 296.588   35.028  286.825   40.670  324.640   68.937  33.930  2.5136 34.828  4.1509 -0.8975868     4.852631 
1 1 1 6   18 16 o 12.959  3.1028 50.729    22.839  58.691    25.679  20.579    49.967  14.415  3.7131 11.504  4.9722 2.910884       6.205605 
1 1 1 6   18 17 o 18.899  3.6333 104.256   31.555  104.256   31.555  0.0000    0.0000  18.899  3.6333 ?       ?      ?              ?        
1 1 1 6   19 0  o 104.636 2.3994 2617.91   119.721 2617.91   119.721 0.0000    0.0000  104.636 2.3994 ?       ?      ?              ?        
1 1 1 6   19 1  o 52.648  2.1577 662.523   54.169  662.523   54.169  0.0000    0.0000  52.648  2.1577 ?       ?      ?              ?        
1 1 1 6   19 2  o 78.648  2.2293 1479.05   83.606  1479.05   83.606  0.0000    0.0000  78.648  2.2293 ?       ?      ?              ?        
1 1 1 6   19 3  o 87.375  2.2824 1826.42   95.098  1826.42   95.098  0.0000    0.0000  87.375  2.2824 ?       ?      ?              ?        
1 1 1 6   19 4  o 28.889  3.1871 205.967   42.608  189.099   62.178  220.899   58.503  27.523  4.9181 30.255  4.0551 -2.731724      6.374247 
1 1 1 6   19 5  o 49.558  1.7611 592.364   41.293  626.176   56.063  552.267   61.051  51.133  2.2993 47.983  2.6682 3.149597       3.522239 
1 1 1 6   19 6  f 110.080 3.7523 2928.90   196.963 0.0000    0.0000  2928.90   196.963 ?       ?      110.080 3.7523 ?              ?        
1 1 1 6   19 7  o 65.890  2.3472 1041.52   73.747  1041.52   73.747  0.0000    0.0000  65.890  2.3472 ?       ?      ?              ?        
1 1 1 6   19 8  o 90.514  1.7399 1967.18   75.073  1909.87   104.660 2027.92   107.748 89.157  2.4617 91.872  2.4595 -2.714813      3.479834 
1 1 1 6   19 9  o 62.322  2.4468 934.342   72.715  934.342   72.715  0.0000    0.0000  62.322  2.4468 ?       ?      ?              ?        
1 1 1 6   19 10 o 49.439  2.7461 590.838   64.741  0.0000    0.0000  590.838   64.741  ?       ?      49.439  2.7461 ?              ?        
1 1 1 6   19 11 o 47.600  2.2574 554.450   50.502  546.342   77.949  560.316   66.298  47.200  3.4633 48.001  2.8965 -0.8004417     4.514838 
1 1 1 6   19 12 o 17.672  4.8511 60.532    46.621  53.926    51.029  93.895    114.672 15.182  5.4893 20.162  8.0000 -4.979324      9.702241 
1 1 1 6   19 13 o 42.298  2.2748 444.514   45.804  415.473   62.729  477.683   67.038  40.820  3.2227 43.776  3.2115 -2.956146      4.549631 
1 1 1 6   19 14 o 28.786  2.6287 193.327   30.778  175.314   34.733  259.176   66.408  26.497  2.7489 31.076  4.4815 -4.578257      5.257393 
1 1 1 6   19 15 o 27.512  3.1744 241.044   30.873  263.605   35.154  164.950   64.559  32.501  2.2683 22.522  5.9297 9.978621       6.348765 
1 1 1 6   19 16 o 12.149  3.3572 32.382    22.105  24.475    24.182  72.567    54.518  9.8742  3.7397 14.423  5.5766 -4.549019      6.714429 
1 1 1 6   20 0  o 72.955  2.1992 1272.91   76.507  1272.91   76.507  0.0000    0.0000  72.955  2.1992 ?       ?      ?              ?        
1 1 1 6   20 1  o 85.280  1.6155 1740.94   65.668  1779.82   92.222  1700.96   93.529  86.252  2.2422 84.309  2.3265 1.943405       3.231096 
1 1 1 6   20 2  o 98.343  1.6887 2316.99   79.146  2386.56   111.288 2245.79   112.581 99.846  2.3374 96.840  2.4380 3.006744       3.377469 
1 1 1 6   20 3  o 46.636  1.6499 522.349   36.491  536.663   49.498  505.307   54.008  47.350  2.1922 45.922  2.4663 1.428066       3.299819 
1 1 1 6   20 4  o 29.636  3.1297 211.916   44.037  226.403   66.116  200.365   59.039  30.527  4.5419 28.745  4.3071 1.782135       6.259415 
1 1 1 6   20 5  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 6   20 6  o 62.681  2.4395 955.737   71.099  978.778   91.619  920.855   112.730 63.737  3.0145 61.624  3.8363 2.113205       4.878921 
1 1 1 6   20 7  o 103.523 2.1226 2590.14   100.725 2566.57   166.799 2603.67   126.367 102.983 3.3966 104.062 2.5466 -1.078857      4.245253 
1 1 1 6   20 8  o 60.430  2.5194 878.987   72.597  0.0000    0.0000  878.987   72.597  ?       ?      60.430  2.5194 ?              ?        
1 1 1 6   20 9  o 21.345  3.0839 116.380   30.277  120.383   41.617  111.879   44.129  21.797  4.1557 20.894  4.5575 0.9030819      6.167748 
1 1 1 6   20 10 o 89.712  2.5605 1948.01   109.537 1948.01   109.537 0.0000    0.0000  89.712  2.5605 ?       ?      ?              ?        
1 1 1 6   20 11 o 67.838  1.9167 1122.23   61.972  1152.62   87.196  1091.21   88.096  68.795  2.6580 66.881  2.7623 1.913925       3.833444 
1 1 1 6   20 12 o 48.603  3.1750 563.360   67.258  501.078   78.723  731.697   129.423 44.607  3.7010 52.599  5.1601 -7.991776      6.350081 
1 1 1 6   20 13 o 51.371  2.2680 659.557   54.333  635.485   69.436  697.574   87.259  50.444  2.8866 52.298  3.4990 -1.854012      4.536014 
1 1 1 6   20 14 o 15.637  2.8164 84.328    24.389  106.782   27.071  -12.4272  56.196  20.539  2.7641 10.736  4.9080 9.802757       5.632786 
1 1 1 6   20 15 o 14.970  3.1179 76.732    24.785  88.206    27.436  25.815    57.797  17.916  3.3341 12.023  5.2697 5.893299       6.235811 
1 1 1 6   20 16 o 25.071  3.0966 167.711   28.563  148.484   31.486  257.100   67.890  23.448  2.8160 26.694  5.5159 -3.246157      6.193105 
1 1 1 6   21 0  o 45.770  1.9876 524.448   40.460  436.856   67.791  572.914   50.426  42.613  3.3362 48.927  2.1614 -6.313927      3.975124 
1 1 1 6   21 1  o 57.929  3.1210 806.820   86.211  806.820   86.211  0.0000    0.0000  57.929  3.1210 ?       ?      ?              ?        
1 1 1 6   21 2  o 80.116  1.9677 1540.28   71.624  1544.92   121.390 1537.80   88.713  80.122  3.1772 80.110  2.3223 0.1136017E-01  3.935466 
1 1 1 6   21 3  o 66.978  2.2336 1074.99   71.336  1074.99   71.336  0.0000    0.0000  66.978  2.2336 ?       ?      ?              ?        
1 1 1 6   21 4  o 101.188 2.4898 2477.36   119.934 2310.84   169.506 2644.30   169.719 97.734  3.6371 104.643 3.4013 -6.909073      4.979689 
1 1 1 6   21 5  o 65.552  1.7200 1031.12   53.700  1016.14   73.910  1047.86   78.155  65.058  2.3824 66.047  2.4816 -0.9882965     3.440074 
1 1 1 6   21 6  o 37.265  2.9102 328.706   48.149  312.300   57.694  366.353   87.399  35.917  3.3686 38.614  4.7466 -2.697086      5.820472 
1 1 1 6   21 7  o 115.192 1.8661 3198.61   102.467 3303.46   145.102 3094.31   144.721 117.094 2.5987 113.290 2.6789 3.804413       3.732260 
1 1 1 6   21 8  o 77.244  1.7772 1438.38   65.426  1412.35   90.760  1466.53   94.400  76.526  2.4871 77.962  2.5393 -1.435471      3.554406 
1 1 1 6   21 9  o 64.776  2.6416 1016.60   81.593  0.0000    0.0000  1016.60   81.593  ?       ?      64.776  2.6416 ?              ?        
1 1 1 6   21 10 o 53.672  1.9730 704.191   50.368  755.112   70.885  652.261   71.583  55.687  2.6694 51.657  2.9060 4.030773       3.945979 
1 1 1 6   21 11 o 42.923  2.2087 456.734   44.927  521.131   64.301  395.311   62.799  45.978  2.9329 39.869  3.3032 6.108536       4.417336 
1 1 1 6   21 12 o 32.376  2.4790 258.151   38.272  258.151   38.272  0.0000    0.0000  32.376  2.4790 ?       ?      ?              ?        
1 1 1 6   21 13 o 37.484  2.3339 371.017   35.860  381.574   41.806  341.617   69.764  39.283  2.2318 35.685  4.0998 3.597755       4.667868 
1 1 1 6   21 14 o 18.577  3.3091 102.650   26.073  102.354   29.297  103.779   57.173  19.735  3.1132 17.420  5.8403 2.315205       6.618235 
1 1 1 6   21 15 o 6.8778  3.1108 -5.0213   21.838  -5.0213   21.838  0.0000    0.0000  6.8778  3.1108 ?       ?      ?              ?        
1 1 1 6   22 0  o 32.310  1.7204 250.712   26.451  256.070   36.483  244.774   38.406  32.682  2.3410 31.939  2.5218 0.7430992      3.440870 
1 1 1 6   22 1  o 66.465  2.2076 1058.73   69.967  1058.73   69.967  0.0000    0.0000  66.465  2.2076 ?       ?      ?              ?        
1 1 1 6   22 2  o 94.468  2.3483 2141.02   105.782 2141.02   105.782 0.0000    0.0000  94.468  2.3483 ?       ?      ?              ?        
1 1 1 6   22 3  o 47.264  2.4374 536.442   54.934  0.0000    0.0000  536.442   54.934  ?       ?      47.264  2.4374 ?              ?        
1 1 1 6   22 4  o 60.242  2.4069 882.190   68.501  847.460   102.956 909.777   91.759  59.105  3.6530 61.378  3.1351 -2.273533      4.813853 
1 1 1 6   22 5  o 81.060  2.3645 1579.32   91.394  1579.32   91.394  0.0000    0.0000  81.060  2.3645 ?       ?      ?              ?        
1 1 1 6   22 6  o 41.345  2.8589 402.774   52.135  378.676   62.014  460.862   96.280  39.500  3.2924 43.190  4.6748 -3.690716      5.717878 
1 1 1 6   22 7  o 86.457  1.7740 1807.25   73.003  1904.24   102.313 1706.65   104.196 88.863  2.4145 84.051  2.5997 4.812241       3.548026 
1 1 1 6   22 8  o 19.542  3.3390 98.970    30.698  92.064    41.626  107.205   45.454  18.808  4.6641 20.276  4.7792 -1.468031      6.677929 
1 1 1 6   22 9  o 40.022  2.1793 389.928   41.416  346.698   56.031  441.991   61.490  37.579  3.1268 42.465  3.0366 -4.886185      4.358636 
1 1 1 6   22 10 o 28.979  2.6878 212.556   36.939  227.710   51.080  195.942   53.484  30.166  3.5510 27.792  4.0358 2.373909       5.375619 
1 1 1 6   22 11 o 35.631  2.2090 310.405   37.533  310.405   37.533  0.0000    0.0000  35.631  2.2090 ?       ?      ?              ?        
1 1 1 6   22 12 f 29.351  2.7561 216.477   38.574  216.477   38.574  0.0000    0.0000  29.351  2.7561 ?       ?      ?              ?        
1 1 1 6   22 13 o 11.512  2.9796 35.542    21.801  45.218    24.905  3.8294    45.087  12.704  3.8093 10.319  4.5827 2.385303       5.959149 
1 1 1 6   22 14 o 20.443  3.1749 125.866   25.709  123.379   28.943  135.165   55.977  21.603  2.8096 19.283  5.6944 2.320568       6.349784 
1 1 1 6   23 0  o 56.149  1.5646 755.461   41.832  743.297   57.462  769.178   61.018  55.676  2.1643 56.623  2.2599 -0.9465294     3.129122 
1 1 1 6   23 1  o 33.800  2.3153 274.247   37.317  274.247   37.317  0.0000    0.0000  33.800  2.3153 ?       ?      ?              ?        
1 1 1 6   23 2  o 34.162  2.4302 280.461   39.589  280.461   39.589  0.0000    0.0000  34.162  2.4302 ?       ?      ?              ?        
1 1 1 6   23 3  o 83.325  2.3309 1668.45   92.617  1668.45   92.617  0.0000    0.0000  83.325  2.3309 ?       ?      ?              ?        
1 1 1 6   23 4  o 46.356  2.6158 524.054   56.355  521.405   90.214  525.750   72.168  46.147  4.0997 46.566  3.2501 -0.4192734     5.231674 
1 1 1 6   23 5  o 47.103  2.5091 535.046   56.356  535.046   56.356  0.0000    0.0000  47.103  2.5091 ?       ?      ?              ?        
1 1 1 6   23 6  o 54.067  2.6953 727.848   65.298  747.669   80.451  689.581   111.785 55.454  3.0424 52.679  4.4501 2.775383       5.390661 
1 1 1 6   23 7  o 49.482  4.4363 613.359   104.676 0.0000    0.0000  613.359   104.676 ?       ?      49.482  4.4363 ?              ?        
1 1 1 6   23 8  o 20.616  4.6007 59.253    35.245  39.491    37.186  233.866   110.537 13.145  4.6939 28.087  7.9142 -14.94240      9.201431 
1 1 1 6   23 9  o 20.431  3.2075 116.833   32.346  166.910   43.698  56.145    48.106  25.808  3.5508 15.053  5.3426 10.75453       6.414995 
1 1 1 6   23 10 o 11.814  3.0657 32.035    20.412  34.568    23.001  22.644    44.283  11.637  3.6918 11.990  4.8954 -0.3532133     6.131395 
1 1 1 6   23 11 o 39.402  2.1999 410.528   35.551  428.764   41.619  361.308   68.374  41.772  2.0894 37.031  3.8721 4.741219       4.399822 
1 1 1 6   23 12 o 24.331  2.8709 152.246   33.309  152.246   33.309  0.0000    0.0000  24.331  2.8709 ?       ?      ?              ?        
1 1 1 6   23 13 o 23.044  3.0750 160.654   26.940  162.651   30.563  153.700   57.047  25.068  2.5568 21.020  5.5933 4.048582       6.149930 
1 1 1 6   24 0  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 6   24 1  o 39.633  1.7133 377.274   32.265  370.370   43.658  385.583   47.895  39.247  2.3328 40.019  2.5098 -0.7714806     3.426524 
1 1 1 6   24 2  o 22.469  3.4375 148.930   28.666  161.791   31.585  88.841    68.270  25.909  2.5566 19.030  6.3820 6.878572       6.874994 
1 1 1 6   24 3  o 34.015  2.8619 287.576   36.988  290.000   41.465  278.133   81.833  34.676  2.5077 33.353  5.1453 1.322845       5.723862 
1 1 1 6   24 4  o 36.378  2.7810 332.351   46.834  291.590   72.740  361.213   61.209  34.275  4.4506 38.482  3.3357 -4.207127      5.561905 
1 1 1 6   24 5  o 41.208  1.9308 415.933   37.558  451.358   51.177  374.584   55.291  43.190  2.4849 39.227  2.9559 3.963245       3.861628 
1 1 1 6   24 6  o 32.202  3.6102 250.256   47.092  231.771   53.990  309.050   96.288  30.586  3.7017 33.818  6.1993 -3.231951      7.220416 
1 1 1 6   24 7  o 59.526  2.4474 862.355   69.469  862.355   69.469  0.0000    0.0000  59.526  2.4474 ?       ?      ?              ?        
1 1 1 6   24 8  o 43.147  2.0282 456.481   41.502  431.033   55.335  489.203   62.746  41.830  2.7742 44.465  2.9593 -2.634769      4.056324 
1 1 1 6   24 9  o 24.729  3.0335 184.783   27.910  204.984   32.114  122.435   56.418  28.893  2.3309 20.565  5.6015 8.327576       6.067099 
1 1 1 6   24 10 o 16.890  2.9763 90.425    23.911  105.737   27.343  40.660    49.294  20.492  2.7982 13.288  5.2539 7.204240       5.952553 
1 1 1 6   24 11 o 13.793  3.1811 51.115    21.004  48.433    23.565  61.479    46.323  13.208  3.6296 14.377  5.2252 -1.169545      6.362153 
1 1 1 6   24 12 o 11.015  3.1007 28.913    20.672  28.318    22.808  31.652    48.923  10.286  3.6757 11.744  4.9947 -1.458508      6.201456 
1 1 1 6   24 13 o 23.813  3.1221 176.685   27.762  174.241   31.284  185.742   60.224  25.617  2.5610 22.009  5.6948 3.607092       6.244140 
1 1 1 6   25 0  o 50.217  1.5965 609.458   38.020  635.132   51.845  579.583   55.925  51.395  2.1154 49.039  2.3916 2.356304       3.192914 
1 1 1 6   25 1  o 26.348  1.9514 168.006   24.399  167.414   32.911  168.728   36.356  26.316  2.6226 26.380  2.8901 -0.6423759E-01 3.902717 
1 1 1 6   25 2  o 20.227  2.4107 100.393   22.548  83.242    30.343  121.543   33.695  18.121  3.6379 22.333  3.1641 -4.211607      4.821419 
1 1 1 6   25 3  o 10.516  2.7436 16.466    20.283  39.860    27.692  -10.6081  29.791  12.742  4.0517 8.2895  3.7004 4.452110       5.487148 
1 1 1 6   25 4  o 9.4723  2.9732 -14.4572  27.965  -51.2280  45.546  7.7924    35.429  8.6268  4.0957 10.318  4.3111 -1.691010      5.946434 
1 1 1 6   25 5  o 23.754  2.3939 137.404   26.838  125.133   35.030  154.844   41.761  22.521  3.2619 24.987  3.5048 -2.466562      4.787874 
1 1 1 6   25 6  o 10.975  3.2249 9.2248    28.751  27.329    39.311  -11.5964  42.159  12.121  4.7218 9.8292  4.3938 2.291664       6.449828 
1 1 1 6   25 7  o 17.836  3.2740 92.393    28.990  113.435   36.252  55.065    48.284  20.849  3.7858 14.823  5.3427 6.026881       6.548002 
1 1 1 6   25 8  o 26.163  2.6868 166.351   31.817  144.705   38.426  213.549   56.742  23.839  3.3803 28.486  4.1772 -4.647064      5.373610 
1 1 1 6   25 9  o 9.8084  2.8471 15.919    18.872  19.349    21.114  2.2953    42.080  9.4091  3.5088 10.208  4.4846 -0.7986984     5.694211 
1 1 1 6   25 10 o 10.717  2.7766 29.274    20.097  42.254    22.621  -19.3472  43.781  12.347  3.6125 9.0875  4.2177 3.259256       5.553289 
1 1 1 6   25 11 o 24.455  2.4645 147.794   25.015  131.019   28.471  204.578   52.382  22.431  2.6617 26.479  4.1486 -4.047638      4.929027 
1 1 1 6   25 12 o 6.9949  2.3923 -17.1266  17.262  -16.4908  18.846  -20.4370  43.004  5.5954  2.6501 8.3944  3.9837 -2.799035      4.784650 
1 1 1 6   26 0  o 37.988  2.3212 348.853   42.048  348.853   42.048  0.0000    0.0000  37.988  2.3212 ?       ?      ?              ?        
1 1 1 6   26 1  o 53.550  1.6117 693.493   41.093  692.686   56.571  694.394   59.792  53.538  2.2159 53.562  2.3410 -0.2423859E-01 3.223459 
1 1 1 6   26 2  o 44.780  2.3507 486.116   50.195  486.116   50.195  0.0000    0.0000  44.780  2.3507 ?       ?      ?              ?        
1 1 1 6   26 3  o 16.770  2.8573 73.340    22.396  73.450    29.496  73.190    34.417  16.845  3.7665 16.695  4.2977 0.1505852      5.714587 
1 1 1 6   26 4  o 9.6865  3.0695 -16.4608  26.994  8.1879    48.875  -27.2798  32.381  11.682  4.9808 7.6911  3.5888 3.990917       6.139053 
1 1 1 6   26 5  o 22.208  2.7810 125.725   28.053  119.547   35.614  135.826   45.535  21.819  3.4230 22.598  4.3838 -0.7792797     5.561917 
1 1 1 6   26 6  o 12.113  2.8464 36.950    16.921  38.916    18.715  28.147    39.605  12.219  3.1809 12.006  4.7213 0.2131500      5.692842 
1 1 1 6   26 7  o 19.732  2.5484 96.835    23.978  96.835    23.978  0.0000    0.0000  19.732  2.5484 ?       ?      ?              ?        
1 1 1 6   26 8  o 29.439  2.7258 257.025   29.449  281.982   34.177  185.071   58.031  33.765  2.1227 25.114  5.0213 8.650875       5.451559 
1 1 1 6   26 9  o 12.621  3.2708 42.504    23.934  38.734    28.266  52.054    44.984  11.838  4.1034 13.404  5.0947 -1.565829      6.541666 
1 1 1 6   26 10 o 24.718  3.0909 220.619   30.778  275.709   37.289  102.870   54.516  32.760  2.3870 16.676  5.7024 16.08428       6.181885 
1 1 1 6   26 11 o 9.2196  2.5932 18.886    19.560  34.949    22.047  -40.5218  42.398  10.803  3.6267 7.6362  3.7075 3.166696       5.186351 
1 1 1 6   27 0  o 10.900  2.6413 26.833    16.527  20.637    21.868  35.085    25.237  9.8719  3.5898 11.927  3.8755 -2.055551      5.282650 
1 1 1 6   27 1  o 36.819  1.8171 330.164   31.688  320.507   42.177  342.680   48.015  36.248  2.4401 37.389  2.6931 -1.140991      3.634117 
1 1 1 6   27 2  o 54.886  1.6899 730.556   44.058  652.715   59.698  823.666   65.291  51.680  2.4225 58.092  2.3570 -6.412350      3.379892 
1 1 1 6   27 3  o 44.996  2.5737 498.016   55.223  0.0000    0.0000  498.016   55.223  ?       ?      44.996  2.5737 ?              ?        
1 1 1 6   27 4  o 39.168  3.3467 388.243   62.507  0.0000    0.0000  388.243   62.507  ?       ?      39.168  3.3467 ?              ?        
1 1 1 6   27 5  o 30.219  2.0555 218.929   25.102  209.818   28.498  250.470   53.025  29.276  2.0414 31.162  3.5684 -1.885910      4.111075 
1 1 1 6   27 6  o 8.6493  2.6016 8.3086    16.073  11.832    17.767  -7.5725   37.719  8.1227  3.1715 9.1759  4.1248 -1.053205      5.203171 
1 1 1 6   27 7  o 21.280  2.8285 116.094   28.701  116.094   28.701  0.0000    0.0000  21.280  2.8285 ?       ?      ?              ?        
1 1 1 6   27 8  o 23.224  2.8078 158.553   24.474  163.784   27.919  141.192   50.858  25.434  2.3020 21.013  5.1221 4.420944       5.615646 
1 1 1 6   27 9  o 17.257  3.0321 100.612   25.596  115.245   30.802  67.960    46.012  20.546  3.1440 13.967  5.1855 6.578804       6.064133 
1 1 1 6   28 0  o 13.448  2.5939 47.013    17.103  40.061    23.016  55.584    25.557  12.398  3.6486 14.498  3.6880 -2.099957      5.187875 
1 1 1 6   28 1  o 18.410  2.6421 94.189    22.117  113.758   28.588  65.018    34.904  21.381  2.8040 15.439  4.4788 5.941953       5.284113 
1 1 1 6   28 2  o 44.808  1.9436 516.226   38.211  545.475   46.697  456.960   66.472  47.215  2.0741 42.402  3.2876 4.813389       3.887153 
1 1 1 6   28 3  o 27.974  1.9580 192.227   22.958  187.690   26.644  205.306   45.238  27.674  2.0191 28.275  3.3553 -0.6009750     3.915940 
1 1 1 6   28 4  o 26.746  2.1881 171.102   26.761  119.526   33.629  260.150   44.188  21.499  3.2804 31.993  2.8965 -10.49464      4.376141 
1 1 1 6   28 5  o 18.099  2.6570 95.430    19.657  101.707   22.758  76.991    39.005  20.139  2.3698 16.060  4.7563 4.079416       5.313965 
1 1 1 6   28 6  o 9.6133  2.7508 15.917    16.773  12.891    18.983  26.688    35.818  8.2583  3.2619 10.968  4.4303 -2.709913      5.501606 
1 1 1 6   28 7  o 9.7047  3.5147 24.505    20.932  24.505    20.932  0.0000    0.0000  9.7047  3.5147 ?       ?      ?              ?        
1 1 1 6   28 8  o 8.1959  2.5730 6.2004    17.603  10.982    19.428  -15.7239  41.602  7.8730  3.2317 8.5187  4.0047 -0.6457195     5.146016 
1 1 1 6   29 0  f 24.022  1.9881 148.349   19.344  151.082   22.327  140.125   38.734  24.844  1.8846 23.200  3.5013 1.644299       3.976295 
1 1 1 6   29 1  o 28.209  1.8782 199.390   22.197  198.192   25.876  202.726   43.193  28.416  1.9096 28.001  3.2349 0.4153881      3.756454 
1 1 1 6   29 2  o 37.469  1.8067 351.331   28.284  348.372   32.903  359.707   55.354  37.668  1.8318 37.271  3.1146 0.3974648      3.613330 
1 1 1 6   29 3  f 21.518  2.1144 115.352   19.150  109.932   22.194  131.145   37.883  20.964  2.2201 22.073  3.5993 -1.108227      4.228888 
1 1 1 6   29 4  o 7.7658  2.2836 7.4039    14.162  16.264    16.026  -24.1706  30.255  8.3658  3.0684 7.1658  3.3829 1.200011       4.567177 
1 1 1 6   29 5  o 20.591  2.5448 114.336   23.897  98.704    29.861  142.177   39.851  18.732  3.4709 22.450  3.7225 -3.718870      5.089632 
1 1 1 6   29 6  o 8.5193  2.5207 13.058    15.909  16.242    18.185  2.6687    32.847  8.3792  3.2260 8.6593  3.8740 -0.2801132     5.041373 
1 1 1 6   30 0  o 13.979  3.1541 59.269    24.043  48.388    37.795  66.664    31.160  12.920  4.7161 15.039  4.1894 -2.119789      6.308155 
1 1 1 6   30 1  o 10.957  2.3841 34.433    13.488  38.564    15.785  23.257    25.964  11.959  2.8148 9.9557  3.8487 2.003230       4.768178 
1 1 1 6   30 2  o 9.7069  2.4939 21.701    13.377  18.091    15.465  32.432    26.660  8.5295  3.0290 10.884  3.9628 -2.354865      4.987811 
1 1 1 6   30 3  o 13.319  2.5745 48.171    15.479  42.469    18.166  63.287    29.576  12.302  3.0984 14.337  4.1123 -2.035398      5.148913 
1 1 1 6   30 4  o 27.897  2.0731 201.579   26.073  181.929   31.529  244.079   46.369  26.303  2.5138 29.491  3.2973 -3.187881      4.146219 
1 1 1 6   31 0  o 4.7875  1.5734 -5.1574   7.4918  -1.4237   8.2962  -21.6578  17.440  4.4999  1.9836 5.0751  2.4428 -0.5752444     3.146756 
1 1 1 6   31 1  o 18.995  2.0520 85.608    16.347  72.844    18.604  128.851   34.244  16.720  2.3334 21.271  3.3761 -4.550816      4.104000 
1 1 1 7   0  0  o 274.327 4.2856 17988.12  559.986 18039.91  792.537 17936.47  791.344 274.722 6.0565 273.931 6.0649 -0.000000      0.000000 
1 1 1 7   0  1  o 430.624 6.3567 44369.52  1303.99 44673.15  1850.74 44070.19  1837.57 432.088 8.9912 429.159 8.9882 -0.000000      0.000000 
1 1 1 7   0  2  o 189.391 3.2522 8566.88   293.229 8307.87   409.044 8840.70   420.575 186.442 4.6073 192.340 4.5915 -0.000000      0.000000 
1 1 1 7   0  3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 7   0  4  o 52.336  2.3246 662.373   57.352  621.705   81.873  701.555   80.363  50.711  3.4215 53.962  3.1476 -0.000000      0.000000 
1 1 1 7   0  5  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 7   0  6  o 280.891 4.3820 18867.39  586.079 18253.06  817.097 19518.34  841.105 276.176 6.2116 285.606 6.1824 -0.000000      0.000000 
1 1 1 7   0  7  o 260.555 4.1315 16243.85  512.502 16801.63  738.278 15725.06  712.010 264.873 5.8517 256.237 5.8341 -0.000000      0.000000 
1 1 1 7   0  8  o 99.447  2.4606 2364.43   116.207 2478.19   169.793 2264.19   159.384 101.696 3.5108 97.198  3.4486 -0.000000      0.000000 
1 1 1 7   0  9  o 128.916 2.6918 3971.83   164.919 4153.50   241.149 3812.21   226.044 131.680 3.8479 126.152 3.7652 -0.000000      0.000000 
1 1 1 7   0  10 o 26.938  7.7374 212.138   86.183  212.138   86.183  0.0000    0.0000  26.938  7.7374 26.938  7.7374 -0.000000      0.000000 
1 1 1 7   0  11 o 94.558  2.5122 2128.36   112.334 2338.98   169.666 1963.96   149.894 98.691  3.6163 90.424  3.4881 -0.000000      0.000000 
1 1 1 7   0  12 o 43.048  2.9035 444.281   57.451  525.982   91.619  391.338   73.753  46.265  4.2344 39.831  3.9738 -0.000000      0.000000 
1 1 1 7   0  13 o 18.348  5.3539 110.136   44.390  127.487   77.829  101.771   54.042  19.132  8.2769 17.564  6.7932 -0.000000      0.000000 
1 1 1 7   0  14 o 96.481  2.5897 2234.44   118.008 2345.26   178.802 2148.91   157.077 98.549  3.8179 94.413  3.4999 -0.000000      0.000000 
1 1 1 7   0  15 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 7   0  16 o 68.511  2.9408 1176.47   90.428  1059.28   148.852 1245.02   113.844 65.389  4.8346 71.633  3.3495 -0.000000      0.000000 
1 1 1 7   0  17 o 43.515  4.8258 566.725   73.093  384.193   132.016 647.417   87.775  35.790  8.9412 51.239  3.6344 -0.000000      0.000000 
1 1 1 7   0  18 o 17.731  6.0580 124.934   56.585  108.373   132.092 128.656   62.621  16.244  9.6841 19.219  7.2812 -0.000000      0.000000 
1 1 1 7   0  19 o 47.821  4.5127 686.306   78.851  522.880   142.594 758.289   94.636  40.912  8.2483 54.730  3.6639 -0.000000      0.000000 
1 1 1 7   0  20 o 12.460  7.2819 75.940    72.107  75.940    72.107  0.0000    0.0000  12.460  7.2819 12.460  7.2819 -0.000000      0.000000 
1 1 1 7   1  0  o 143.499 1.9415 4911.79   132.850 4920.21   187.937 4903.37   187.821 143.622 2.7442 143.376 2.7472 0.2460327      3.882957 
1 1 1 7   1  1  o 234.431 2.6733 13113.94  298.840 13092.24  422.332 13135.70  422.915 234.237 3.7811 234.626 3.7800 -0.3885040     5.346521 
1 1 1 7   1  2  o 327.761 3.5119 25648.35  548.890 25628.03  775.963 25668.71  776.532 327.631 4.9668 327.891 4.9665 -0.2599182     7.023862 
1 1 1 7   1  3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 7   1  4  o 183.978 2.2518 8075.54   197.551 8133.13   280.072 8018.52   278.690 184.631 3.1811 183.325 3.1880 1.305740       4.503671 
1 1 1 7   1  5  o 76.260  2.2891 1387.17   83.243  0.0000    0.0000  1387.17   83.243  ?       ?      76.260  2.2891 ?              ?        
1 1 1 7   1  6  o 195.965 2.3560 9167.52   220.152 9260.04   312.451 9076.30   310.243 196.948 3.3270 194.983 3.3367 1.964478       4.711968 
1 1 1 7   1  7  o 88.371  1.6796 1863.60   70.772  1902.55   100.616 1825.46   99.566  89.285  2.3632 87.457  2.3875 1.828423       3.359300 
1 1 1 7   1  8  o 83.132  1.6663 1649.99   66.050  1660.42   93.156  1639.44   93.663  83.397  2.3425 82.867  2.3703 0.5299988      3.332511 
1 1 1 7   1  9  o 184.057 2.2786 8101.23   199.984 8097.04   282.690 8105.43   282.949 184.009 3.2217 184.104 3.2230 -0.9504700E-01 4.557123 
1 1 1 7   1  10 o 103.310 3.7039 2557.46   182.464 0.0000    0.0000  2557.46   182.464 ?       ?      103.310 3.7039 ?              ?        
1 1 1 7   1  11 o 68.580  1.7363 1124.53   56.777  1140.00   80.895  1109.50   79.708  69.045  2.4570 68.115  2.4540 0.9294662      3.472635 
1 1 1 7   1  12 o 63.585  1.7657 967.854   53.533  978.220   76.312  957.810   75.117  63.919  2.5037 63.250  2.4905 0.6689529      3.531451 
1 1 1 7   1  13 o 46.402  1.9464 516.977   43.056  504.510   61.007  529.349   60.775  45.840  2.7910 46.963  2.7138 -1.123814      3.892890 
1 1 1 7   1  14 o 58.327  1.9298 818.105   53.671  805.945   75.706  830.393   76.102  57.889  2.7425 58.765  2.7158 -0.8763809     3.859628 
1 1 1 7   1  15 o 109.888 3.6998 2936.58   193.869 0.0000    0.0000  2936.58   193.869 ?       ?      109.888 3.6998 ?              ?        
1 1 1 7   1  16 o 39.570  2.3496 381.550   44.323  393.624   63.106  369.794   62.267  40.196  3.2924 38.945  3.3530 1.251156       4.699152 
1 1 1 7   1  17 o 32.570  2.7775 265.150   43.042  277.941   60.029  251.617   61.748  33.439  3.7647 31.702  4.0847 1.737293       5.554953 
1 1 1 7   1  18 o 37.667  2.6462 360.619   47.467  351.270   68.244  369.381   66.067  37.123  3.8551 38.211  3.6259 -1.087627      5.292362 
1 1 1 7   1  19 o 36.395  2.8099 352.391   48.584  391.444   69.830  315.749   67.640  38.508  3.8028 34.281  4.1377 4.226753       5.619814 
1 1 1 7   1  20 o 13.048  3.8972 44.740    40.287  39.357    50.153  54.533    67.639  12.397  5.1502 13.699  5.8505 -1.302042      7.794431 
1 1 1 7   2  0  o 287.366 3.1445 19699.36  430.768 20290.85  617.868 19139.93  600.883 291.561 4.4441 283.171 4.4500 8.389954       6.289085 
1 1 1 7   2  1  o 225.955 2.5998 12176.81  280.054 12500.57  400.810 11867.96  391.467 228.889 3.6723 223.022 3.6810 5.867264       5.199543 
1 1 1 7   2  2  o 188.691 2.2857 8493.06   205.650 8385.40   289.257 8603.11   292.436 187.482 3.2355 189.900 3.2294 -2.418457      4.571390 
1 1 1 7   2  3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 7   2  4  o 203.523 2.4132 9880.65   234.158 10128.12  334.499 9642.85   327.897 206.022 3.4049 201.025 3.4206 4.996979       4.826367 
1 1 1 7   2  5  o 178.407 2.2137 7594.83   188.326 7666.44   267.117 7524.05   265.556 179.244 3.1252 177.571 3.1362 1.672928       4.427475 
1 1 1 7   2  6  o 150.887 2.0127 5432.71   144.806 5528.25   206.171 5339.69   203.430 152.197 2.8408 149.578 2.8521 2.618683       4.025499 
1 1 1 7   2  7  o 59.352  1.6759 840.648   47.420  815.539   66.692  866.321   67.439  58.455  2.3926 60.248  2.3474 -1.793659      3.351827 
1 1 1 7   2  8  o 56.110  1.7166 750.976   45.899  713.450   63.901  790.971   65.970  54.662  2.4515 57.557  2.4036 -2.894802      3.433255 
1 1 1 7   2  9  o 145.146 1.9959 5034.69   138.145 5032.29   195.305 5037.09   195.428 145.111 2.8225 145.181 2.8229 -0.6919861E-01 3.991885 
1 1 1 7   2  10 o 112.516 3.7240 3034.04   199.804 0.0000    0.0000  3034.04   199.804 ?       ?      112.516 3.7240 ?              ?        
1 1 1 7   2  11 o 115.439 1.8409 3186.60   101.295 3312.59   144.852 3066.02   141.705 117.674 2.5814 113.204 2.6251 4.470490       3.681704 
1 1 1 7   2  12 o 58.017  1.7997 805.878   49.726  861.622   71.056  752.375   69.613  59.989  2.4840 56.045  2.6048 3.943592       3.599302 
1 1 1 7   2  13 o 49.135  1.9209 580.036   44.961  562.195   64.348  597.055   62.847  48.387  2.7889 49.883  2.6421 -1.495689      3.841701 
1 1 1 7   2  14 o 105.673 1.8665 2683.73   94.046  2732.30   133.867 2636.40   132.151 106.619 2.6330 104.727 2.6463 1.892036       3.733036 
1 1 1 7   2  15 o 67.508  3.4773 1106.01   111.939 0.0000    0.0000  1106.01   111.939 ?       ?      67.508  3.4773 ?              ?        
1 1 1 7   2  16 o 22.261  3.6006 130.078   37.637  103.921   54.008  154.773   52.478  19.940  5.5011 24.582  4.6471 -4.642372      7.201205 
1 1 1 7   2  17 o 110.260 1.9909 2968.92   104.673 2981.01   147.879 2956.77   148.183 110.493 2.8066 110.027 2.8244 0.4665756      3.981738 
1 1 1 7   2  18 o 33.605  3.1931 303.023   47.394  402.933   67.432  205.487   66.626  39.940  3.5405 27.269  5.3148 12.67146       6.386132 
1 1 1 7   2  19 f 33.879  2.9623 306.825   47.204  379.434   70.051  246.429   63.888  37.793  3.8871 29.965  4.4712 7.828058       5.924630 
1 1 1 7   2  20 o 18.508  4.1287 129.196   42.904  147.235   53.300  95.997    72.308  21.149  5.2967 15.867  6.3348 5.281790       8.257377 
1 1 1 7   3  0  o 202.162 3.3901 9750.62   326.810 9750.62   326.810 0.0000    0.0000  202.162 3.3901 ?       ?      ?              ?        
1 1 1 7   3  1  o 385.650 4.0563 35521.04  745.893 35950.43  1061.59 35102.37  1048.24 387.952 5.7385 383.349 5.7344 4.602631       8.112530 
1 1 1 7   3  2  o 125.841 1.8216 3776.88   109.306 3738.23   153.985 3816.14   155.187 125.192 2.5794 126.490 2.5729 -1.297974      3.643222 
1 1 1 7   3  3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 7   3  4  o 204.965 2.4251 10024.07  237.017 10146.21  336.897 9904.36   333.514 206.201 3.4263 203.728 3.4331 2.472778       4.850294 
1 1 1 7   3  5  o 151.276 2.0157 5459.83   145.395 5535.08   206.412 5385.73   204.836 152.311 2.8420 150.242 2.8591 2.069611       4.031316 
1 1 1 7   3  6  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 7   3  7  o 98.692  3.5357 2327.86   166.398 2327.86   166.398 0.0000    0.0000  98.692  3.5357 ?       ?      ?              ?        
1 1 1 7   3  8  o 97.138  1.7143 2253.03   79.408  2240.98   112.220 2265.11   112.381 96.878  2.4292 97.399  2.4197 -0.5206833     3.428682 
1 1 1 7   3  9  o 97.069  2.4353 2250.55   112.725 2250.55   112.725 0.0000    0.0000  97.069  2.4353 ?       ?      ?              ?        
1 1 1 7   3  10 o 72.016  2.4578 1235.80   84.091  1170.97   113.160 1315.74   125.667 69.926  3.3937 74.106  3.5562 -4.180481      4.915656 
1 1 1 7   3  11 o 172.195 2.2027 7105.02   180.866 7162.16   256.567 7048.56   255.008 172.884 3.1122 171.506 3.1181 1.378128       4.405481 
1 1 1 7   3  12 o 60.736  1.7646 883.377   51.107  885.863   72.284  880.893   72.269  60.822  2.4923 60.651  2.4988 0.1715279      3.529253 
1 1 1 7   3  13 o 48.897  1.9065 573.477   44.411  610.200   63.726  538.801   61.925  50.424  2.6503 47.371  2.7414 3.052601       3.813086 
1 1 1 7   3  14 o 83.734  1.8155 1684.94   72.485  1663.34   102.642 1706.43   102.378 83.193  2.5874 84.274  2.5476 -1.080910      3.631065 
1 1 1 7   3  15 o 99.802  3.5725 2420.71   170.018 0.0000    0.0000  2420.71   170.018 ?       ?      99.802  3.5725 ?              ?        
1 1 1 7   3  16 o 62.124  1.9868 933.821   58.800  975.073   85.485  896.777   81.008  63.418  2.8268 60.831  2.7927 2.587330       3.973659 
1 1 1 7   3  17 o 44.164  2.3582 481.711   49.568  446.165   69.823  517.825   70.379  42.469  3.4478 45.859  3.2183 -3.390457      4.716493 
1 1 1 7   3  18 o 15.865  4.0740 64.250    41.264  35.220    63.125  85.909    54.526  14.194  5.8257 17.536  5.6966 -3.341764      8.147982 
1 1 1 7   3  19 o 24.100  3.9808 176.184   44.769  189.233   66.727  165.502   60.374  24.816  5.7512 23.383  5.5056 1.432806       7.961678 
1 1 1 7   3  20 o 12.463  5.4862 34.047    63.250  0.0000    0.0000  34.047    63.250  ?       ?      12.463  5.4862 ?              ?        
1 1 1 7   4  0  o 401.362 4.2052 38483.08  804.821 38766.26  1142.51 38204.13  1133.92 402.828 5.9478 399.897 5.9464 2.931091       8.410461 
1 1 1 7   4  1  o 105.482 1.7030 2653.59   85.654  2688.07   121.506 2619.53   120.763 106.163 2.4002 104.801 2.4165 1.362480       3.405905 
1 1 1 7   4  2  o 341.294 3.6413 27812.01  592.573 27523.15  833.367 28107.42  842.762 339.502 5.1477 343.086 5.1513 -3.584290      7.282509 
1 1 1 7   4  3  o 155.649 4.0913 5782.44   303.664 0.0000    0.0000  5782.44   303.664 ?       ?      155.649 4.0913 ?              ?        
1 1 1 7   4  4  f 355.280 3.7742 30160.36  639.401 30318.13  906.517 30004.16  901.998 356.204 5.3370 354.355 5.3381 1.849426       7.548406 
1 1 1 7   4  5  o 246.102 2.7803 14461.46  326.273 14564.37  462.628 14359.62  460.220 246.973 3.9283 245.230 3.9356 1.742874       5.560586 
1 1 1 7   4  6  o 162.328 2.0942 6290.48   162.105 6290.40   229.146 6290.55   229.357 162.327 2.9603 162.329 2.9630 -0.1693726E-02 4.188430 
1 1 1 7   4  7  o 114.318 1.7937 3120.02   97.781  3138.66   138.331 3101.41   138.235 114.660 2.5300 113.977 2.5434 0.6833572      3.587498 
1 1 1 7   4  8  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 7   4  9  o 90.990  1.7083 1977.42   74.111  1969.60   103.943 1985.50   105.696 90.808  2.4004 91.171  2.4312 -0.3637238     3.416542 
1 1 1 7   4  10 o 115.551 2.6041 3189.65   143.205 3022.60   195.235 3384.19   210.693 112.294 3.6460 118.808 3.7190 -6.514305      5.208106 
1 1 1 7   4  11 o 121.645 2.6425 3541.49   153.284 3541.49   153.284 0.0000    0.0000  121.645 2.6425 ?       ?      ?              ?        
1 1 1 7   4  12 o 82.066  1.7371 1612.92   67.973  1587.14   96.062  1638.77   96.196  81.406  2.4746 82.725  2.4386 -1.318909      3.474251 
1 1 1 7   4  13 o 58.343  2.0677 815.937   56.137  829.193   90.101  807.526   71.769  58.678  3.2201 58.008  2.5946 0.6703453      4.135325 
1 1 1 7   4  14 o 58.724  2.1333 821.726   58.094  872.177   95.029  791.619   73.409  60.079  3.3171 57.369  2.6834 2.709858       4.266598 
1 1 1 7   4  15 o 25.692  4.4628 213.221   54.446  30.259    124.749 256.274   60.514  18.986  8.0203 32.398  3.9170 -13.41204      8.925667 
1 1 1 7   4  16 o 26.769  2.8334 176.928   36.156  181.138   51.017  172.679   51.248  27.102  3.9476 26.435  4.0655 0.6669292      5.666718 
1 1 1 7   4  17 o 60.900  2.1193 907.618   61.346  810.965   84.448  1015.61   89.264  57.427  3.0839 64.374  2.9079 -6.947189      4.238647 
1 1 1 7   4  18 o 13.624  3.8765 35.049    38.823  25.142    56.507  43.906    53.430  13.116  5.4594 14.131  5.5048 -1.015241      7.752901 
1 1 1 7   4  19 o 17.989  3.9281 100.837   39.025  132.553   53.917  65.940    56.556  20.857  5.3843 15.120  5.7208 5.736498       7.856153 
1 1 1 7   4  20 o 27.746  4.0465 268.294   52.719  332.087   74.121  202.982   74.998  32.787  4.7408 22.704  6.5591 10.08289       8.093008 
1 1 1 7   5  0  o 374.452 5.5871 33488.53  997.617 33488.53  997.617 0.0000    0.0000  374.452 5.5871 ?       ?      ?              ?        
1 1 1 7   5  1  o 138.443 1.9067 4571.48   125.869 4540.26   177.427 4603.11   178.589 137.967 2.6969 138.919 2.6960 -0.9516144     3.813309 
1 1 1 7   5  2  o 203.590 2.4098 9889.30   233.950 9925.56   331.233 9853.20   330.478 203.963 3.4057 203.218 3.4104 0.7450714      4.819659 
1 1 1 7   5  3  o 195.108 4.7007 9089.95   437.338 0.0000    0.0000  9089.95   437.338 ?       ?      195.108 4.7007 ?              ?        
1 1 1 7   5  4  o 380.521 4.0150 34589.06  728.278 35659.55  1046.27 33582.91  1014.35 386.228 5.6809 374.815 5.6753 11.41376       8.030076 
1 1 1 7   5  5  o 97.688  2.3898 2276.67   111.324 2276.67   111.324 0.0000    0.0000  97.688  2.3898 ?       ?      ?              ?        
1 1 1 7   5  6  o 117.219 1.7982 3279.42   100.509 3275.38   141.792 3283.49   142.492 117.147 2.5383 117.291 2.5477 -0.1444778     3.596325 
1 1 1 7   5  7  o 107.074 1.7581 2736.21   89.740  2829.75   128.184 2646.30   125.677 108.869 2.4691 105.279 2.5034 3.589943       3.516196 
1 1 1 7   5  8  o 213.002 3.0658 10873.23  294.183 10867.08  507.119 10876.35  361.164 212.781 4.9980 213.223 3.5521 -0.4416046     6.131680 
1 1 1 7   5  9  o 102.905 3.4264 2534.54   168.135 2534.54   168.135 0.0000    0.0000  102.905 3.4264 ?       ?      ?              ?        
1 1 1 7   5  10 o 79.187  2.4341 1504.80   91.616  1532.07   125.321 1473.48   134.271 79.977  3.2861 78.397  3.5917 1.579262       4.868102 
1 1 1 7   5  11 o 133.883 1.9393 4292.04   123.805 4244.49   174.507 4340.22   175.674 133.136 2.7487 134.631 2.7364 -1.495575      3.878600 
1 1 1 7   5  12 o 43.473  1.9564 453.237   40.552  443.887   57.088  462.761   57.615  43.019  2.7829 43.928  2.7505 -0.9080734     3.912803 
1 1 1 7   5  13 o 65.088  1.7967 1017.66   55.667  1089.69   78.870  946.160   78.580  67.399  2.4540 62.776  2.6250 4.622898       3.593441 
1 1 1 7   5  14 o 88.547  1.8284 1884.48   77.184  1936.95   110.299 1834.13   108.044 89.756  2.5771 87.337  2.5943 2.419647       3.656731 
1 1 1 7   5  15 o 48.944  3.4878 660.868   63.839  480.198   132.307 715.694   72.884  43.451  6.3856 54.438  2.8077 -10.98720      6.975591 
1 1 1 7   5  16 o 48.337  2.1834 569.596   50.309  579.346   70.690  559.589   71.614  48.772  3.0395 47.901  3.1352 0.8710518      4.366733 
1 1 1 7   5  17 o 48.505  2.3182 582.437   53.521  589.741   73.813  574.341   77.717  48.884  3.1665 48.125  3.3866 0.7596245      4.636377 
1 1 1 7   5  18 o 14.600  3.6143 33.221    38.721  109.143   54.526  -44.0203  54.997  19.451  5.5849 9.7475  4.5893 9.703940       7.228642 
1 1 1 7   5  19 o 30.410  2.9109 253.470   42.020  275.187   59.065  231.215   59.793  31.954  3.8764 28.867  4.3437 3.086601       5.821882 
1 1 1 7   5  20 o 14.039  4.0101 69.664    41.558  65.241    59.442  73.894    58.125  13.765  5.6517 14.313  5.6905 -0.5482664     8.020186 
1 1 1 7   6  0  o 214.508 5.0074 10986.17  512.200 10986.17  512.200 0.0000    0.0000  214.508 5.0074 ?       ?      ?              ?        
1 1 1 7   6  1  o 75.707  1.5928 1366.88   57.490  1404.90   81.669  1329.54   80.943  76.751  2.2315 74.664  2.2735 2.087227       3.185621 
1 1 1 7   6  2  o 278.379 3.7522 18516.66  469.710 18490.47  812.724 18529.79  575.571 278.147 6.1276 278.611 4.3323 -0.4634705     7.504386 
1 1 1 7   6  3  o 188.831 4.5899 8515.13   413.290 0.0000    0.0000  8515.13   413.290 ?       ?      188.831 4.5899 ?              ?        
1 1 1 7   6  4  o 282.305 3.1085 19017.77  418.275 19708.37  601.753 18372.18  581.812 287.260 4.3930 277.351 4.3992 9.909393       6.217012 
1 1 1 7   6  5  o 169.331 2.1487 6842.61   173.479 6713.86   243.158 6976.08   247.573 167.709 3.0405 170.953 3.0370 -3.243851      4.297473 
1 1 1 7   6  6  o 176.746 2.2076 7461.38   186.059 7475.67   262.846 7447.03   263.410 176.916 3.1157 176.576 3.1284 0.3404236      4.415231 
1 1 1 7   6  7  o 92.945  1.6927 2062.16   75.014  2106.75   106.800 2018.75   105.385 93.937  2.3843 91.953  2.4034 1.983849       3.385437 
1 1 1 7   6  8  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 7   6  9  o 84.774  1.7105 1717.05   69.136  1757.61   97.966  1676.80   97.581  85.773  2.3952 83.774  2.4427 1.998444       3.421096 
1 1 1 7   6  10 o 53.571  2.6350 677.334   66.435  623.278   86.011  757.280   104.600 50.982  3.5380 56.161  3.9059 -5.178650      5.270009 
1 1 1 7   6  11 o 159.039 2.1110 6061.00   160.043 6272.42   228.833 5858.56   223.918 161.758 2.9667 156.320 3.0039 5.438187       4.221951 
1 1 1 7   6  12 o 68.998  1.7644 1141.26   58.015  1093.54   81.939  1189.23   82.152  67.544  2.5440 70.452  2.4454 -2.907562      3.528717 
1 1 1 7   6  13 o 83.218  1.7716 1662.20   70.292  1629.43   99.213  1695.24   99.604  82.390  2.5253 84.046  2.4853 -1.656189      3.543127 
1 1 1 7   6  14 o 72.320  1.8295 1258.98   63.015  1186.72   89.083  1331.36   89.149  70.223  2.6603 74.416  2.5123 -4.193733      3.659091 
1 1 1 7   6  15 o 23.753  4.5039 162.377   48.103  79.416    114.192 180.275   53.039  20.402  8.0187 27.105  4.1037 -6.702362      9.007796 
1 1 1 7   6  16 o 74.396  1.9466 1344.55   69.057  1350.42   97.556  1338.66   97.767  74.563  2.7438 74.228  2.7621 0.3344193      3.893281 
1 1 1 7   6  17 o 51.020  2.2920 642.486   55.620  609.970   75.429  681.235   82.342  49.644  3.1864 52.397  3.2956 -2.752960      4.584100 
1 1 1 7   6  18 o 16.704  4.0823 78.393    40.202  95.749    56.131  60.112    57.606  18.111  5.7694 15.298  5.7772 2.812657       8.164668 
1 1 1 7   6  19 o 37.040  2.9640 365.094   50.164  327.703   61.565  438.958   86.532  34.914  3.6979 39.166  4.6333 -4.251778      5.928028 
1 1 1 7   6  20 o 12.862  3.7255 44.291    39.690  94.611    56.701  -4.0522   55.576  15.574  5.7615 10.150  4.7246 5.424078       7.450913 
1 1 1 7   7  0  o 196.833 3.3296 9243.38   312.512 9243.38   312.512 0.0000    0.0000  196.833 3.3296 ?       ?      ?              ?        
1 1 1 7   7  1  o 236.840 2.7008 13350.46  304.607 14272.41  443.698 12528.59  418.926 244.554 3.8048 229.126 3.8343 15.42810       5.401668 
1 1 1 7   7  2  o 99.375  1.6914 2355.15   80.119  2444.40   114.077 2268.27   112.550 101.233 2.3632 97.517  2.4204 3.716286       3.382705 
1 1 1 7   7  3  o 233.848 5.3489 13068.75  596.454 0.0000    0.0000  13068.75  596.454 ?       ?      233.848 5.3489 ?              ?        
1 1 1 7   7  4  o 81.565  2.2882 1587.10   88.999  0.0000    0.0000  1587.10   88.999  ?       ?      81.565  2.2882 ?              ?        
1 1 1 7   7  5  o 103.076 1.7213 2535.47   84.594  2535.89   118.726 2535.04   120.562 103.086 2.4153 103.067 2.4531 0.1855469E-01  3.442538 
1 1 1 7   7  6  o 213.390 2.5084 10879.15  255.171 11231.87  365.365 10543.28  356.531 216.767 3.5347 210.013 3.5602 6.753601       5.016850 
1 1 1 7   7  7  o 67.495  2.1135 1112.60   62.599  1026.07   111.015 1152.95   75.798  65.496  3.5545 69.493  2.2874 -3.996529      4.226917 
1 1 1 7   7  8  f 21.773  3.6919 113.339   34.564  128.629   66.973  107.788   40.354  22.709  6.0687 20.837  4.2063 1.872080       7.383868 
1 1 1 7   7  9  o 40.248  2.8993 403.880   53.187  325.555   83.538  457.275   68.973  36.794  4.7613 43.703  3.3097 -6.909256      5.798666 
1 1 1 7   7  10 o 73.010  2.4751 1282.77   85.775  1329.14   117.178 1229.25   125.899 74.460  3.3002 71.559  3.6896 2.901360       4.950177 
1 1 1 7   7  11 o 182.147 2.2883 7965.52   198.750 8025.45   281.656 7906.08   280.499 182.831 3.2306 181.462 3.2416 1.369110       4.576582 
1 1 1 7   7  12 o 74.769  1.7537 1340.23   62.520  1327.91   88.723  1352.38   88.115  74.424  2.5000 75.113  2.4601 -0.6891937     3.507431 
1 1 1 7   7  13 o 59.281  2.6326 844.411   74.420  0.0000    0.0000  844.411   74.420  ?       ?      59.281  2.6326 ?              ?        
1 1 1 7   7  14 o 75.352  1.8422 1366.21   66.175  1409.51   94.324  1324.24   92.865  76.533  2.5846 74.171  2.6257 2.362083       3.684341 
1 1 1 7   7  15 o 56.195  1.9841 763.736   53.147  771.473   76.379  756.474   74.000  56.462  2.8368 55.928  2.7747 0.5336990      3.968197 
1 1 1 7   7  16 o 71.884  2.6590 1269.54   80.847  1258.43   94.580  1299.69   155.790 71.915  2.7580 71.853  4.5469 0.6243134E-01  5.317948 
1 1 1 7   7  17 o 46.561  2.4521 549.271   53.633  616.692   73.364  471.871   78.605  49.899  3.0832 43.223  3.8138 6.676254       4.904226 
1 1 1 7   7  18 o 56.570  2.2469 811.638   60.568  801.913   83.885  822.230   87.545  56.271  3.1262 56.869  3.2283 -0.5979538     4.493899 
1 1 1 7   7  19 o 26.430  3.6960 184.327   44.605  103.882   53.745  362.375   79.958  17.720  5.6455 35.139  4.7719 -17.41866      7.392080 
1 1 1 7   7  20 o 12.960  3.8404 58.359    40.549  73.747    56.004  41.404    58.787  13.868  5.5615 12.052  5.2976 1.816177       7.680785 
1 1 1 7   8  0  o 99.273  2.3765 2350.55   112.501 2350.55   112.501 0.0000    0.0000  99.273  2.3765 ?       ?      ?              ?        
1 1 1 7   8  1  o 152.815 2.8442 5571.01   207.258 5571.01   207.258 0.0000    0.0000  152.815 2.8442 ?       ?      ?              ?        
1 1 1 7   8  2  o 114.658 2.1758 3151.09   111.899 3179.40   137.056 3094.50   193.790 115.449 2.4896 113.867 3.5690 1.581543       4.351572 
1 1 1 7   8  3  o 210.786 3.5049 10609.95  352.138 11029.23  505.617 10215.02  490.714 214.829 4.9357 206.743 4.9775 8.085663       7.009764 
1 1 1 7   8  4  o 201.642 2.4014 9699.18   230.770 10137.54  332.049 9289.63   320.950 206.046 3.3795 197.238 3.4124 8.807999       4.802700 
1 1 1 7   8  5  o 149.655 2.0032 5345.20   142.920 5202.39   199.807 5494.81   204.514 147.609 2.8387 151.701 2.8272 -4.092697      4.006366 
1 1 1 7   8  6  o 52.291  1.6847 651.520   41.964  615.124   57.976  691.573   60.818  50.759  2.3953 53.822  2.3697 -3.062656      3.369378 
1 1 1 7   8  7  o 79.751  1.6493 1518.78   62.718  1532.86   88.444  1504.54   88.952  80.123  2.3149 79.378  2.3500 0.7454376      3.298677 
1 1 1 7   8  8  o 95.645  1.7173 2184.43   78.301  2110.63   109.618 2261.32   111.887 93.995  2.4457 97.295  2.4116 -3.300316      3.434682 
1 1 1 7   8  9  o 82.939  3.3042 1647.58   130.679 0.0000    0.0000  1647.58   130.679 ?       ?      82.939  3.3042 ?              ?        
1 1 1 7   8  10 o 72.391  2.4483 1241.41   83.763  1142.15   109.909 1378.93   129.375 69.000  3.3404 75.781  3.5802 -6.781158      4.896557 
1 1 1 7   8  11 o 147.868 2.5338 5236.60   166.900 5190.96   202.304 5333.87   295.323 147.107 2.8840 148.630 4.1668 -1.523788      5.067536 
1 1 1 7   8  12 f 26.393  3.7402 173.666   40.443  173.707   46.730  173.544   80.730  26.822  3.6536 25.965  6.5275 0.8574162      7.480430 
1 1 1 7   8  13 o 73.633  1.7808 1302.32   62.521  1326.81   88.930  1278.39   87.914  74.320  2.5093 72.947  2.5274 1.372787       3.561529 
1 1 1 7   8  14 o 64.108  1.9068 990.896   58.224  1049.85   82.665  932.851   82.021  66.019  2.6259 62.197  2.7655 3.822025       3.813557 
1 1 1 7   8  15 o 60.823  1.9734 897.450   57.068  818.528   80.598  976.797   80.815  58.096  2.9094 63.550  2.6668 -5.454399      3.946702 
1 1 1 7   8  16 o 47.678  2.2990 557.125   52.038  488.698   71.583  633.814   75.782  44.529  3.3713 50.827  3.1267 -6.298183      4.598028 
1 1 1 7   8  17 o 36.066  4.8311 433.483   63.597  282.416   137.576 474.538   71.720  28.674  9.0210 43.458  3.4609 -14.78383      9.662147 
1 1 1 7   8  18 o 29.826  4.7652 315.533   60.806  226.796   126.105 342.415   69.408  23.770  8.6240 35.882  4.0565 -12.11192      9.530383 
1 1 1 7   8  19 o 20.407  4.6744 161.347   57.109  92.788    81.309  228.099   80.231  15.928  6.5825 24.885  6.6385 -8.957364      9.348733 
1 1 1 7   8  20 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 7   9  0  o 252.410 4.0034 15208.13  481.857 15208.13  481.857 0.0000    0.0000  252.410 4.0034 ?       ?      ?              ?        
1 1 1 7   9  1  o 236.064 3.8030 13301.95  428.090 13301.95  428.090 0.0000    0.0000  236.064 3.8030 ?       ?      ?              ?        
1 1 1 7   9  2  o 138.227 2.4075 4694.40   149.366 4998.78   186.020 4142.01   250.598 144.747 2.6951 131.707 3.9901 13.03979       4.815016 
1 1 1 7   9  3  o 60.065  2.2619 860.954   64.747  853.032   89.835  869.517   93.402  59.779  3.1515 60.351  3.2456 -0.5726395     4.523897 
1 1 1 7   9  4  o 199.712 3.3682 9527.19   320.764 9527.19   320.764 0.0000    0.0000  199.712 3.3682 ?       ?      ?              ?        
1 1 1 7   9  5  o 115.689 1.7865 3195.34   98.550  3191.40   138.506 3199.37   140.253 115.618 2.5122 115.760 2.5408 -0.1424484     3.573098 
1 1 1 7   9  6  o 47.915  2.2522 557.855   46.057  569.632   54.473  528.326   86.253  48.845  2.3387 46.985  3.8497 1.859940       4.504454 
1 1 1 7   9  7  o 111.460 2.2045 2956.15   109.456 2930.46   132.631 3011.03   193.817 110.761 2.5112 112.160 3.6239 -1.398987      4.408913 
1 1 1 7   9  8  o 108.438 1.7776 2808.92   91.897  2758.50   128.323 2862.01   131.666 107.440 2.5047 109.435 2.5231 -1.995331      3.555230 
1 1 1 7   9  9  o 81.226  2.4403 1597.59   93.449  1348.20   133.979 1833.86   130.406 74.950  3.7487 87.501  3.1254 -12.55064      4.880659 
1 1 1 7   9  10 o 44.935  2.6591 480.395   55.675  462.195   70.924  509.619   89.872  43.874  3.3900 45.995  4.0976 -2.121513      5.318123 
1 1 1 7   9  11 o 118.393 1.8654 3357.94   105.269 3233.94   146.579 3490.01   151.277 116.136 2.6468 120.651 2.6294 -4.514847      3.730893 
1 1 1 7   9  12 o 47.123  1.9383 533.006   43.515  501.831   60.579  566.239   62.547  45.696  2.7801 48.551  2.7016 -2.854660      3.876572 
1 1 1 7   9  13 o 32.376  2.3802 254.856   36.227  203.614   50.604  308.722   51.884  28.977  3.6622 35.774  3.0414 -6.796928      4.760492 
1 1 1 7   9  14 o 57.791  1.9284 805.909   53.138  814.622   75.073  797.162   75.224  58.108  2.7093 57.473  2.7448 0.6349945      3.856746 
1 1 1 7   9  15 o 47.418  2.1351 547.153   48.252  569.705   68.492  524.932   67.987  48.405  2.9674 46.432  3.0706 1.972874       4.270144 
1 1 1 7   9  16 o 43.942  2.3794 475.454   49.731  447.631   67.454  508.585   73.608  42.560  3.3238 45.325  3.4057 -2.765423      4.758797 
1 1 1 7   9  17 o 16.356  3.9508 71.195    37.392  54.359    51.265  90.333    54.659  14.827  5.4797 17.886  5.6928 -3.059043      7.901545 
1 1 1 7   9  18 o 51.151  2.2487 671.449   54.751  642.279   74.759  705.195   80.408  50.009  3.1350 52.293  3.2246 -2.283600      4.497362 
1 1 1 7   9  19 o 15.789  4.4113 94.236    49.446  79.800    70.032  108.585   69.822  14.930  6.1329 16.647  6.3425 -1.717077      8.822686 
1 1 1 7   10 0  o 185.370 2.7832 8277.59   232.763 8439.09   287.575 7970.81   396.353 188.055 3.2069 182.684 4.5499 5.371048       5.566458 
1 1 1 7   10 1  o 116.128 2.5009 3217.28   138.491 3217.28   138.491 0.0000    0.0000  116.128 2.5009 ?       ?      ?              ?        
1 1 1 7   10 2  o 149.654 2.4185 5087.10   159.840 4700.99   189.602 6035.62   297.172 140.349 2.8330 158.959 3.9205 -18.60957      4.836990 
1 1 1 7   10 3  o 105.773 3.3956 2672.28   171.268 2672.28   171.268 0.0000    0.0000  105.773 3.3956 ?       ?      ?              ?        
1 1 1 7   10 4  o 123.554 1.8287 3642.41   107.711 3549.28   150.187 3741.05   154.560 121.929 2.5831 125.179 2.5893 -3.250130      3.657459 
1 1 1 7   10 5  o 162.763 2.1030 6325.31   163.165 6128.36   227.332 6534.58   234.327 160.152 2.9768 165.375 2.9715 -5.223312      4.206048 
1 1 1 7   10 6  o 116.097 1.7941 3219.54   99.307  3292.07   140.644 3147.43   140.238 117.403 2.5122 114.791 2.5620 2.612076       3.588190 
1 1 1 7   10 7  o 187.865 3.2505 8444.08   291.189 8444.08   291.189 0.0000    0.0000  187.865 3.2505 ?       ?      ?              ?        
1 1 1 7   10 8  o 91.198  1.7059 1985.35   74.123  1875.57   103.018 2103.19   106.732 88.585  2.4388 93.811  2.3859 -5.226379      3.411787 
1 1 1 7   10 9  o 120.614 2.6256 3498.78   150.781 3305.57   214.489 3687.54   212.005 117.288 3.8350 123.940 3.5872 -6.651588      5.251235 
1 1 1 7   10 10 o 66.180  2.4570 1020.45   76.290  868.058   97.923  1255.79   121.691 60.097  3.4170 72.263  3.5315 -12.16626      4.914029 
1 1 1 7   10 11 o 52.569  1.8247 662.563   45.726  638.947   64.051  687.110   65.300  51.611  2.6025 53.527  2.5584 -1.915279      3.649450 
1 1 1 7   10 12 o 69.933  1.7659 1174.14   58.880  1145.97   82.943  1202.76   83.598  69.083  2.5178 70.783  2.4768 -1.699287      3.531842 
1 1 1 7   10 13 f 56.728  1.8486 774.490   50.005  767.074   70.820  781.863   70.615  56.454  2.6308 57.002  2.5979 -0.5482597     3.697284 
1 1 1 7   10 14 o 50.150  2.0003 608.519   47.809  626.623   67.306  590.081   67.922  50.917  2.7721 49.383  2.8844 1.534599       4.000543 
1 1 1 7   10 15 o 21.630  3.5329 122.452   36.024  94.655    49.879  152.762   52.085  18.959  5.3073 24.301  4.6644 -5.341927      7.065702 
1 1 1 7   10 16 o 10.976  3.4261 -9.9472   35.946  10.980    48.961  -34.4159  52.942  11.879  5.0217 10.074  4.6622 1.805716       6.852224 
1 1 1 7   10 17 o 29.011  3.1848 230.228   41.668  275.682   57.405  179.612   60.577  32.768  3.6738 25.255  5.2033 7.513432       6.369608 
1 1 1 7   10 18 o 50.094  2.1239 644.599   50.641  594.179   69.842  700.488   73.533  47.973  3.0531 52.216  2.9532 -4.243855      4.247716 
1 1 1 7   10 19 o 7.5748  2.6589 -91.4518  37.221  -61.9855  50.005  -128.0620 55.738  7.9823  3.9083 7.1673  3.6063 0.8150029      5.317865 
1 1 1 7   11 0  o 110.359 1.7321 2901.78   91.071  3073.92   131.290 2742.15   126.435 113.509 2.4256 107.208 2.4732 6.301758       3.464133 
1 1 1 7   11 1  o 156.842 2.0464 5870.03   153.022 6039.00   218.148 5706.35   214.704 159.065 2.8760 154.620 2.9120 4.445099       4.092860 
1 1 1 7   11 2  o 88.298  2.3474 1858.09   98.714  1782.28   135.515 1943.78   144.083 86.385  3.2898 90.211  3.3494 -3.826187      4.694832 
1 1 1 7   11 3  o 191.234 3.2797 8756.31   299.068 8815.42   422.387 8696.88   423.508 191.885 4.6162 190.583 4.6601 1.302155       6.559423 
1 1 1 7   11 4  o 119.682 1.8055 3417.65   102.997 3306.29   143.383 3536.37   148.050 117.669 2.5554 121.695 2.5513 -4.025520      3.610934 
1 1 1 7   11 5  o 207.475 2.4596 10296.34  243.339 10305.26  343.520 10287.37  344.752 207.566 3.4707 207.383 3.4862 0.1832428      4.919255 
1 1 1 7   11 6  o 156.688 2.9031 5868.89   216.912 5868.89   216.912 0.0000    0.0000  156.688 2.9031 ?       ?      ?              ?        
1 1 1 7   11 7  o 209.554 2.4832 10518.26  248.134 10524.54  350.057 10511.92  351.778 209.619 3.5021 209.488 3.5215 0.1310425      4.966435 
1 1 1 7   11 8  f 74.693  1.6579 1332.88   59.024  1281.39   82.473  1386.94   84.511  73.214  2.3623 76.172  2.3267 -2.958832      3.315702 
1 1 1 7   11 9  o 75.184  2.4084 1358.48   85.907  1344.43   127.731 1370.10   116.084 74.801  3.5810 75.567  3.2215 -0.7664566     4.816828 
1 1 1 7   11 10 o 122.815 2.6804 3646.28   156.538 3825.53   217.193 3452.51   225.816 126.026 3.6141 119.603 3.9594 6.422989       5.360857 
1 1 1 7   11 11 o 14.879  3.3142 53.713    27.198  69.661    35.591  31.328    42.166  16.639  4.4134 13.119  4.9454 3.520087       6.628384 
1 1 1 7   11 12 o 44.946  2.2443 489.035   46.656  493.807   59.360  481.321   75.465  45.302  2.7479 44.590  3.5491 0.7117958      4.488548 
1 1 1 7   11 13 o 48.053  2.2067 565.556   49.113  590.993   63.272  526.997   77.901  49.520  2.6795 46.585  3.5069 2.935131       4.413347 
1 1 1 7   11 14 o 37.455  2.4425 333.947   42.960  295.381   55.189  393.252   68.438  34.812  3.3245 40.098  3.5792 -5.286045      4.885002 
1 1 1 7   11 15 o 12.508  3.5938 19.607    34.220  35.163    44.800  -2.1818   53.019  13.344  5.0813 11.673  5.0834 1.671081       7.187504 
1 1 1 7   11 16 o 16.993  3.8971 77.774    39.228  110.926   51.293  31.062    60.887  20.034  5.2907 13.952  5.7233 6.081983       7.794115 
1 1 1 7   11 17 o 13.672  3.8238 37.190    35.859  21.412    44.713  65.631    60.032  11.760  4.8725 15.583  5.8944 -3.822209      7.647558 
1 1 1 7   11 18 o 21.578  3.4343 143.417   35.262  166.189   47.207  114.669   53.039  24.437  4.0511 18.720  5.5468 5.717182       6.868634 
1 1 1 7   11 19 o 12.087  3.7555 40.233    41.325  31.043    54.644  52.513    63.164  11.477  5.0733 12.698  5.5387 -1.221850      7.511024 
1 1 1 7   12 0  o 137.174 2.7040 4491.22   176.875 4491.22   176.875 0.0000    0.0000  137.174 2.7040 ?       ?      ?              ?        
1 1 1 7   12 1  f 99.293  2.3731 2352.92   112.360 2352.92   112.360 0.0000    0.0000  99.293  2.3731 ?       ?      ?              ?        
1 1 1 7   12 2  o 16.354  3.7726 61.829    33.468  64.918    43.116  57.145    53.088  16.449  5.0299 16.259  5.6242 0.1895275      7.545257 
1 1 1 7   12 3  o 83.933  2.3050 1673.72   91.916  1492.72   125.042 1886.49   135.575 79.022  3.3184 88.844  3.2002 -9.821434      4.610036 
1 1 1 7   12 4  o 65.426  2.2180 1021.92   69.200  1021.92   69.200  0.0000    0.0000  65.426  2.2180 ?       ?      ?              ?        
1 1 1 7   12 5  f 154.466 2.0439 5702.91   150.540 5692.63   211.807 5713.40   214.002 154.327 2.8782 154.605 2.9028 -0.2780304     4.087767 
1 1 1 7   12 6  o 22.274  2.4121 118.052   25.538  109.453   34.501  128.473   37.982  21.383  3.3837 23.165  3.4385 -1.782028      4.824178 
1 1 1 7   12 7  o 49.306  1.7193 580.967   40.403  556.254   56.664  606.525   57.626  48.238  2.4634 50.374  2.3990 -2.136005      3.438559 
1 1 1 7   12 8  f 104.017 1.7507 2587.05   86.809  2509.23   121.324 2668.69   124.263 102.414 2.4843 105.620 2.4673 -3.206429      3.501302 
1 1 1 7   12 9  o 88.070  2.4442 1859.08   102.235 1925.75   152.595 1804.78   137.711 89.473  3.5766 86.668  3.3322 2.805016       4.888301 
1 1 1 7   12 10 f 52.888  2.5583 656.548   63.171  591.825   80.096  763.070   102.754 49.570  3.3885 56.207  3.8338 -6.637058      5.116663 
1 1 1 7   12 11 o 102.571 1.8115 2519.32   88.432  2312.38   121.785 2750.13   128.618 98.116  2.6030 107.026 2.5202 -8.909714      3.623080 
1 1 1 7   12 12 o 35.252  2.2135 300.461   37.159  307.684   51.628  292.697   53.524  35.706  3.0322 34.798  3.2256 0.9080544      4.427084 
1 1 1 7   12 13 o 66.226  1.8382 1054.69   57.964  985.974   79.713  1131.80   84.439  63.939  2.6145 68.513  2.5845 -4.574127      3.676307 
1 1 1 7   12 14 o 20.114  3.8426 99.545    37.933  68.699    48.524  148.018   60.829  16.553  5.3737 23.674  5.4942 -7.121136      7.685286 
1 1 1 7   12 15 f 31.714  2.8671 253.509   43.247  267.777   60.395  238.494   61.955  32.704  3.8727 30.724  4.2289 1.980581       5.734182 
1 1 1 7   12 16 o 28.172  3.0575 205.672   40.723  198.276   53.839  215.560   62.256  27.718  4.0734 28.626  4.5608 -0.9077091     6.115024 
1 1 1 7   12 17 o 18.144  3.7920 97.597    34.731  88.069    45.401  111.037   53.925  17.244  5.1370 19.044  5.5792 -1.800499      7.583906 
1 1 1 7   12 18 o 12.656  3.5177 44.296    32.132  60.638    43.083  23.811    48.237  13.909  5.0416 11.403  4.9071 2.505859       7.035446 
1 1 1 7   13 0  f 51.621  2.2851 635.991   56.250  635.991   56.250  0.0000    0.0000  51.621  2.2851 ?       ?      ?              ?        
1 1 1 7   13 1  o 74.296  1.5964 1317.48   56.551  1312.44   79.309  1322.69   80.657  74.152  2.2429 74.440  2.2722 -0.2880478     3.192787 
1 1 1 7   13 2  o 81.643  2.3149 1595.12   89.980  1629.99   124.635 1557.17   130.039 82.582  3.1650 80.703  3.3791 1.879318       4.629855 
1 1 1 7   13 3  o 133.999 2.6859 4270.97   171.070 3870.34   232.143 4747.09   253.068 127.161 3.8284 140.837 3.7682 -13.67683      5.371830 
1 1 1 7   13 4  o 78.062  1.6292 1455.95   60.588  1475.14   84.200  1435.35   87.250  78.598  2.2466 77.525  2.3602 1.073318       3.258443 
1 1 1 7   13 5  o 36.736  1.8336 326.191   31.751  365.459   43.684  282.212   46.230  39.114  2.3421 34.357  2.8218 4.756981       3.667121 
1 1 1 7   13 6  o 56.231  1.6424 754.919   44.020  727.605   61.281  784.039   63.274  55.180  2.3289 57.281  2.3165 -2.100655      3.284828 
1 1 1 7   13 7  o 63.404  1.6423 962.085   49.602  1001.68   69.689  921.435   70.615  64.732  2.2577 62.076  2.3856 2.656338       3.284542 
1 1 1 7   13 8  o 137.803 1.9504 4545.46   128.096 4359.21   178.244 4744.40   184.212 134.883 2.7713 140.723 2.7452 -5.839584      3.900757 
1 1 1 7   13 9  o 65.992  2.4063 1048.67   75.092  1043.28   113.586 1052.85   100.083 65.801  3.6200 66.183  3.1713 -0.3821564     4.812644 
1 1 1 7   13 10 o 61.911  2.0143 911.947   58.258  967.042   93.332  876.778   74.569  63.384  3.0880 60.438  2.5874 2.945065       4.028668 
1 1 1 7   13 11 o 67.553  1.7816 1095.71   57.222  985.906   79.667  1212.73   82.244  64.041  2.6088 71.066  2.4270 -7.024986      3.563138 
1 1 1 7   13 12 o 30.010  2.4466 218.234   34.985  207.440   48.550  229.893   50.457  29.236  3.4826 30.784  3.4373 -1.548532      4.893153 
1 1 1 7   13 13 o 32.475  2.3835 256.526   36.768  251.989   49.671  262.026   54.684  32.186  3.2364 32.765  3.5000 -0.5796661     4.766975 
1 1 1 7   13 14 o 25.539  4.5432 193.395   52.888  122.473   108.674 215.405   60.541  21.756  7.9886 29.323  4.3297 -7.567482      9.086416 
1 1 1 7   13 15 f 25.619  3.4050 174.308   40.470  197.407   56.522  150.010   57.970  27.801  4.2636 23.436  5.3102 4.365519       6.810024 
1 1 1 7   13 16 o 17.985  4.3113 101.805   43.256  117.178   46.137  -9.8714   124.353 20.486  4.8059 15.485  7.1590 5.000651       8.622561 
1 1 1 7   13 17 o 9.2305  3.0032 -15.9074  30.276  -15.1708  40.764  -16.8136  45.215  9.0325  4.1479 9.4286  4.3441 -0.3961468     6.006405 
1 1 1 7   13 18 o 18.879  3.2717 117.809   30.180  144.297   40.330  84.095    45.499  22.179  3.9585 15.579  5.2101 6.600314       6.543299 
1 1 1 7   14 0  o 67.552  1.5691 1089.46   50.537  1070.50   71.630  1108.26   71.311  66.966  2.2432 68.138  2.1947 -1.172401      3.138264 
1 1 1 7   14 1  o 76.498  1.5979 1395.13   58.192  1286.14   80.796  1512.60   83.882  73.396  2.3085 79.600  2.2099 -6.204422      3.195782 
1 1 1 7   14 2  o 122.905 2.5832 3611.50   151.326 3481.64   210.472 3750.47   217.725 120.619 3.6593 125.190 3.6472 -4.571671      5.166463 
1 1 1 7   14 3  o 132.628 2.6616 4201.43   168.116 3960.84   231.274 4470.99   244.807 128.611 3.7711 136.645 3.7571 -8.033829      5.323229 
1 1 1 7   14 4  o 100.098 1.7107 2395.10   81.602  2444.89   114.205 2343.16   116.639 101.165 2.3674 99.030  2.4700 2.135597       3.421317 
1 1 1 7   14 5  o 56.477  1.6484 762.958   44.345  786.219   61.955  738.522   63.501  57.364  2.2649 55.590  2.3955 1.774174       3.296719 
1 1 1 7   14 6  o 50.276  1.6737 604.618   40.091  612.375   55.787  596.332   57.655  50.612  2.3115 49.939  2.4211 0.6738014      3.347364 
1 1 1 7   14 7  o 17.598  2.8667 78.258    23.717  93.376    32.968  62.043    34.144  19.393  3.7002 15.803  4.3795 3.589461       5.733306 
1 1 1 7   14 8  o 90.868  1.7062 1977.23   73.924  1966.31   103.842 1988.46   105.260 90.616  2.4032 91.121  2.4225 -0.5056305     3.412308 
1 1 1 7   14 9  o 61.252  2.4679 885.948   71.200  1028.15   111.905 789.230   92.289  65.274  3.5952 57.229  3.3819 8.045490       4.935825 
1 1 1 7   14 10 o 35.805  2.3420 312.695   39.443  285.460   59.268  334.348   52.845  34.348  3.6185 37.262  2.9742 -2.913368      4.683940 
1 1 1 7   14 11 o 36.874  2.1370 327.788   37.519  303.286   52.172  354.032   53.994  35.439  3.0873 38.310  2.9557 -2.870491      4.274041 
1 1 1 7   14 12 o 115.888 1.8990 3236.53   104.845 3054.54   145.518 3432.99   151.193 112.490 2.7128 119.285 2.6581 -6.794373      3.797968 
1 1 1 7   14 13 o 52.479  1.9916 668.672   49.763  672.245   68.630  664.712   72.262  52.654  2.7334 52.304  2.8973 0.3497467      3.983169 
1 1 1 7   14 14 o 21.354  4.9554 120.355   51.693  130.996   112.088 117.481   58.259  21.933  8.1032 20.774  5.7061 1.159367       9.910728 
1 1 1 7   14 15 o 32.109  2.6672 262.903   40.693  277.687   56.479  246.943   58.681  33.154  3.5725 31.065  3.9614 2.089054       5.334349 
1 1 1 7   14 16 o 19.694  4.8338 103.997   43.734  90.732    47.448  178.906   112.752 17.568  5.2556 21.820  8.1141 -4.252686      9.667527 
1 1 1 7   14 17 o 32.003  2.4919 277.933   37.731  300.879   52.114  252.654   54.699  33.685  3.2444 30.322  3.7830 3.362278       4.983706 
1 1 1 7   14 18 o 7.8693  2.6782 -37.9780  30.431  -9.0653   35.796  -113.3305 57.788  8.2787  3.8322 7.4599  3.7423 0.8188248      5.356323 
1 1 1 7   15 0  o 50.198  1.5834 601.732   37.892  588.033   53.666  615.350   53.508  49.627  2.2678 50.768  2.2103 -1.141392      3.166731 
1 1 1 7   15 1  o 201.986 2.4087 9760.71   231.999 9800.92   328.190 9720.54   328.003 202.403 3.4004 201.569 3.4125 0.8341522      4.817422 
1 1 1 7   15 2  o 112.494 2.5055 3029.50   134.385 3030.95   188.539 3028.01   191.596 112.526 3.5137 112.463 3.5727 0.6227875E-01  5.011019 
1 1 1 7   15 3  o 43.762  2.4307 448.690   50.127  395.015   65.103  526.843   78.558  40.621  3.3610 46.903  3.5124 -6.282207      4.861448 
1 1 1 7   15 4  o 93.664  2.3417 2096.50   104.589 2096.50   104.589 0.0000    0.0000  93.664  2.3417 ?       ?      ?              ?        
1 1 1 7   15 5  o 38.388  1.7876 352.109   32.543  349.179   43.707  355.755   48.752  38.215  2.3985 38.561  2.6514 -0.3459740     3.575261 
1 1 1 7   15 6  o 64.972  1.6277 1009.41   50.405  1002.06   70.073  1017.28   72.558  64.730  2.2702 65.214  2.3333 -0.4840698     3.255453 
1 1 1 7   15 7  o 32.505  1.9788 253.666   30.630  261.513   42.661  245.318   44.004  33.030  2.7085 31.980  2.8856 1.050579       3.957609 
1 1 1 7   15 8  o 44.974  2.5288 485.004   54.233  0.0000    0.0000  485.004   54.233  ?       ?      44.974  2.5288 ?              ?        
1 1 1 7   15 9  o 85.443  2.2652 1760.94   84.925  1756.56   153.640 1762.86   101.909 85.184  3.7824 85.702  2.4937 -0.5186234     4.530429 
1 1 1 7   15 10 o 67.338  3.1348 1094.53   100.660 1094.53   100.660 0.0000    0.0000  67.338  3.1348 ?       ?      ?              ?        
1 1 1 7   15 11 o 35.859  2.1701 310.606   37.070  302.473   51.055  319.675   53.910  35.371  3.0270 36.348  3.1103 -0.9778137     4.340139 
1 1 1 7   15 12 o 31.119  2.4322 235.508   36.031  220.298   49.351  252.870   52.728  30.046  3.4446 32.193  3.4348 -2.146761      4.864462 
1 1 1 7   15 13 o 55.283  1.9310 741.405   50.812  683.085   69.999  806.365   73.876  52.975  2.7710 57.591  2.6901 -4.616093      3.862005 
1 1 1 7   15 14 f 38.906  4.0124 394.397   63.171  438.758   125.298 379.278   73.148  39.083  6.9792 38.729  3.9608 0.3536644      8.024778 
1 1 1 7   15 15 o 21.329  3.6294 126.784   36.412  108.349   48.629  150.309   54.933  19.543  5.1469 23.116  5.1186 -3.572594      7.258873 
1 1 1 7   15 16 o 35.558  3.3763 349.458   50.088  339.015   58.333  378.771   97.728  35.992  3.3988 35.124  5.8349 0.8681412      6.752593 
1 1 1 7   15 17 o 16.748  3.5473 92.645    31.269  72.473    44.120  113.005   44.323  14.768  5.1261 18.729  4.9048 -3.960257      7.094651 
1 1 1 7   16 0  o 86.652  2.2967 1793.31   94.901  1793.31   94.901  0.0000    0.0000  86.652  2.2967 ?       ?      ?              ?        
1 1 1 7   16 1  o 84.563  2.2694 1708.03   91.510  1708.03   91.510  0.0000    0.0000  84.563  2.2694 ?       ?      ?              ?        
1 1 1 7   16 2  o 80.872  2.3109 1560.94   88.915  1421.95   122.320 1716.65   129.474 77.061  3.3288 84.683  3.2063 -7.622818      4.621788 
1 1 1 7   16 3  o 74.942  2.3145 1320.11   81.823  1094.26   108.153 1622.41   125.125 67.578  3.3562 82.306  3.1881 -14.72783      4.629057 
1 1 1 7   16 4  o 55.720  1.6672 744.989   44.062  772.094   59.977  713.207   64.945  56.835  2.2130 54.606  2.4942 2.228882       3.334414 
1 1 1 7   16 5  f 112.356 1.7845 3020.17   95.579  2970.39   133.221 3072.97   137.206 111.405 2.5078 113.307 2.5394 -1.901917      3.568974 
1 1 1 7   16 6  o 53.120  2.3055 675.362   58.398  675.362   58.398  0.0000    0.0000  53.120  2.3055 ?       ?      ?              ?        
1 1 1 7   16 7  o 25.028  2.2780 151.133   27.080  156.613   37.116  144.895   39.597  25.527  3.0492 24.530  3.3851 0.9964447      4.555988 
1 1 1 7   16 8  o 55.842  1.7232 748.113   45.877  751.456   64.390  744.665   65.382  55.972  2.4125 55.712  2.4611 0.2602501      3.446314 
1 1 1 7   16 9  o 83.361  1.7470 1666.88   69.367  1558.38   96.356  1783.60   99.940  80.540  2.5089 86.183  2.4319 -5.643448      3.494088 
1 1 1 7   16 10 o 42.201  2.1446 430.006   42.841  431.980   64.653  428.460   57.202  42.254  3.2088 42.147  2.8462 0.1070061      4.289160 
1 1 1 7   16 11 o 38.298  2.1528 355.206   39.290  338.450   54.749  373.000   56.418  37.361  3.0730 39.234  3.0156 -1.872787      4.305511 
1 1 1 7   16 12 o 26.138  2.7630 169.068   34.236  171.089   46.183  166.604   51.009  26.365  3.6734 25.911  4.1283 0.4542503      5.526019 
1 1 1 7   16 13 o 42.451  2.1803 443.201   44.132  445.504   62.108  440.853   62.721  42.572  3.0594 42.329  3.1073 0.2428589      4.360671 
1 1 1 7   16 14 f 16.347  4.6263 58.359    45.666  52.257    111.593 59.586    50.048  17.424  7.4799 15.271  5.4463 2.152869       9.252640 
1 1 1 7   16 15 o 21.882  3.3462 132.228   35.085  86.088    47.271  188.820   52.352  17.143  5.2707 26.621  4.1241 -9.477591      6.692453 
1 1 1 7   16 16 o 20.080  6.6635 150.940   74.462  0.0000    0.0000  150.940   74.462  ?       ?      20.080  6.6635 ?              ?        
1 1 1 7   16 17 o 20.659  3.8760 154.787   37.807  153.734   46.004  156.978   66.358  21.986  4.5385 19.333  6.2845 2.652897       7.751956 
1 1 1 7   17 0  o 57.775  1.5723 797.196   43.174  712.846   60.165  886.735   61.988  54.621  2.3100 60.929  2.1335 -6.308369      3.144519 
1 1 1 7   17 1  o 60.447  2.1862 872.994   63.016  872.994   63.016  0.0000    0.0000  60.447  2.1862 ?       ?      ?              ?        
1 1 1 7   17 2  o 44.726  2.3073 479.595   49.169  503.305   69.680  456.081   69.390  45.832  3.1883 43.619  3.3361 2.213284       4.614628 
1 1 1 7   17 3  o 123.510 2.6026 3666.56   153.163 3739.52   213.812 3589.67   219.512 124.795 3.5930 122.226 3.7663 2.568588       5.205213 
1 1 1 7   17 4  o 67.220  2.2356 1080.74   71.659  1080.74   71.659  0.0000    0.0000  67.220  2.2356 ?       ?      ?              ?        
1 1 1 7   17 5  o 56.069  1.6455 752.299   43.950  747.257   60.716  757.848   63.700  55.876  2.2788 56.262  2.3744 -0.3853874     3.290947 
1 1 1 7   17 6  o 41.201  1.7937 406.930   35.008  406.406   46.888  407.589   52.626  41.184  2.3876 41.218  2.6775 -0.3362274E-01 3.587427 
1 1 1 7   17 7  o 27.285  2.2562 182.423   28.832  210.882   39.595  150.299   42.067  29.621  2.8032 24.948  3.5361 4.673023       4.512368 
1 1 1 7   17 8  o 35.509  2.0100 302.959   33.962  276.342   47.037  331.946   49.087  33.875  2.9120 37.144  2.7714 -3.269360      4.019968 
1 1 1 7   17 9  o 34.842  2.1082 292.321   34.985  274.892   48.257  311.631   50.794  33.747  2.9988 35.936  2.9641 -2.189442      4.216467 
1 1 1 7   17 10 o 36.778  2.1226 327.552   37.178  331.081   51.483  323.706   53.746  37.000  2.9180 36.556  3.0832 0.4444771      4.245103 
1 1 1 7   17 11 o 26.970  2.6115 180.137   33.263  197.145   45.618  160.826   48.607  28.407  3.3677 25.533  3.9922 2.873932       5.222906 
1 1 1 7   17 12 o 43.468  2.0987 462.656   43.452  480.987   60.931  443.687   61.983  44.378  2.8793 42.559  3.0542 1.818745       4.197490 
1 1 1 7   17 13 o 35.398  2.4306 314.119   40.878  337.772   57.195  289.421   58.446  36.848  3.2551 33.947  3.6105 2.901283       4.861215 
1 1 1 7   17 14 o 31.997  2.7484 264.796   41.852  244.245   57.430  288.071   61.117  30.649  3.9295 33.345  3.8437 -2.696222      5.496830 
1 1 1 7   17 15 o 10.072  3.1740 -1.0038   30.751  -2.5513   41.709  0.8392    45.518  9.7999  4.3762 10.344  4.5986 -0.5438604     6.348098 
1 1 1 7   17 16 o 14.384  3.7691 61.065    33.484  38.500    41.379  103.869   56.991  11.933  4.7823 16.835  5.8270 -4.902297      7.538161 
1 1 1 7   18 0  o 42.054  2.2566 422.749   45.253  422.749   45.253  0.0000    0.0000  42.054  2.2566 ?       ?      ?              ?        
1 1 1 7   18 1  o 80.149  2.2507 1535.85   86.021  1535.85   86.021  0.0000    0.0000  80.149  2.2507 ?       ?      ?              ?        
1 1 1 7   18 2  o 41.463  2.3947 417.159   46.459  512.922   66.041  323.336   65.369  46.256  2.9941 36.670  3.7383 9.585861       4.789496 
1 1 1 7   18 3  o 98.195  2.4103 2302.33   112.498 2112.68   152.134 2531.16   167.111 93.763  3.4026 102.627 3.4148 -8.864037      4.820636 
1 1 1 7   18 4  o 19.692  2.7032 95.236    23.980  95.096    30.091  95.480    39.695  19.893  3.1722 19.491  4.3780 0.4025879      5.406422 
1 1 1 7   18 5  o 53.707  2.2853 690.960   58.527  690.960   58.527  0.0000    0.0000  53.707  2.2853 ?       ?      ?              ?        
1 1 1 7   18 6  o 87.651  2.3540 1842.26   98.388  1842.26   98.388  0.0000    0.0000  87.651  2.3540 ?       ?      ?              ?        
1 1 1 7   18 7  o 63.216  2.3941 959.275   72.170  0.0000    0.0000  959.275   72.170  ?       ?      63.216  2.3941 ?              ?        
1 1 1 7   18 8  o 19.850  2.8835 100.658   26.782  130.895   37.203  68.129    38.587  23.254  3.3550 16.447  4.6906 6.807264       5.766984 
1 1 1 7   18 9  o 26.260  2.5262 168.137   31.497  171.580   42.877  164.102   46.422  26.580  3.3828 25.940  3.7529 0.6401978      5.052499 
1 1 1 7   18 10 o 48.084  2.8235 560.242   64.739  0.0000    0.0000  560.242   64.739  ?       ?      48.084  2.8235 ?              ?        
1 1 1 7   18 11 o 37.621  2.2154 346.710   39.705  359.024   55.692  333.980   56.622  38.327  3.0472 36.915  3.2166 1.412483       4.430801 
1 1 1 7   18 12 o 42.154  2.1579 438.263   43.360  450.298   61.238  426.162   61.404  42.756  3.0036 41.551  3.0990 1.204636       4.315727 
1 1 1 7   18 13 o 28.660  2.7970 209.215   37.984  181.585   50.954  243.776   56.987  26.513  4.0303 30.807  3.8793 -4.293856      5.593935 
1 1 1 7   18 14 o 9.8479  3.1785 -14.8995  33.187  -19.1477  47.856  -10.9637  46.062  9.7548  4.4851 9.9410  4.5051 -0.1862564     6.356993 
1 1 1 7   18 15 o 11.722  3.3515 29.362    29.788  50.218    43.036  10.182    41.272  13.189  4.9903 10.255  4.4750 2.933419       6.702903 
1 1 1 7   18 16 o 29.714  2.4171 229.839   34.248  229.839   34.248  0.0000    0.0000  29.714  2.4171 ?       ?      ?              ?        
1 1 1 7   19 0  o 61.808  1.5641 912.496   46.069  871.089   63.914  957.272   66.463  60.349  2.2209 63.266  2.2031 -2.916565      3.128271 
1 1 1 7   19 1  o 108.638 2.4479 2825.56   126.811 2825.56   126.811 0.0000    0.0000  108.638 2.4479 ?       ?      ?              ?        
1 1 1 7   19 2  o 81.024  2.3014 1576.20   88.830  1481.49   123.668 1677.15   127.677 78.502  3.3036 83.546  3.2049 -5.043518      4.602736 
1 1 1 7   19 3  o 51.669  2.3259 638.365   56.554  618.734   73.716  666.449   88.169  50.743  3.0465 52.595  3.5155 -1.852261      4.651884 
1 1 1 7   19 4  o 42.726  2.3492 437.525   47.863  437.525   47.863  0.0000    0.0000  42.726  2.3492 ?       ?      ?              ?        
1 1 1 7   19 5  o 78.280  2.3023 1469.32   85.940  1469.32   85.940  0.0000    0.0000  78.280  2.3023 ?       ?      ?              ?        
1 1 1 7   19 6  o 25.425  2.4363 157.325   29.162  163.431   38.764  149.361   44.265  26.029  3.1231 24.821  3.7400 1.208158       4.872512 
1 1 1 7   19 7  o 81.014  2.4769 1577.95   95.686  0.0000    0.0000  1577.95   95.686  ?       ?      81.014  2.4769 ?              ?        
1 1 1 7   19 8  o 37.911  2.0768 349.836   37.209  370.354   50.366  325.181   55.209  39.184  2.6955 36.638  3.1601 2.546505       4.153575 
1 1 1 7   19 9  o 53.804  2.5201 698.904   64.657  698.904   64.657  0.0000    0.0000  53.804  2.5201 ?       ?      ?              ?        
1 1 1 7   19 10 o 35.827  3.6296 316.364   62.008  316.364   62.008  0.0000    0.0000  35.827  3.6296 ?       ?      ?              ?        
1 1 1 7   19 11 f 17.560  3.5360 82.914    31.424  95.930    42.451  67.136    46.739  18.999  4.7093 16.122  5.2760 2.877235       7.071998 
1 1 1 7   19 12 o 29.498  2.7359 221.235   38.254  215.467   51.143  228.562   57.637  29.155  3.6786 29.840  4.0506 -0.6851902     5.471704 
1 1 1 7   19 13 o 15.804  3.7579 71.050    34.200  85.484    46.058  53.310    51.060  17.195  5.1858 14.414  5.4401 2.780335       7.515782 
1 1 1 7   19 14 o 20.612  3.4512 127.571   33.565  109.789   47.097  145.924   47.847  18.893  5.1061 22.332  4.6445 -3.438665      6.902493 
1 1 1 7   19 15 o 13.644  3.7077 57.959    32.413  46.993    39.758  79.695    55.975  12.460  4.7767 14.829  5.6719 -2.369201      7.415320 
1 1 1 7   20 0  o 94.016  2.3311 2116.66   104.505 2116.66   104.505 0.0000    0.0000  94.016  2.3311 ?       ?      ?              ?        
1 1 1 7   20 1  o 124.596 2.5879 3722.76   153.755 3722.76   153.755 0.0000    0.0000  124.596 2.5879 ?       ?      ?              ?        
1 1 1 7   20 2  o 89.763  2.3814 1932.40   101.034 2315.40   148.242 1600.18   138.068 98.084  3.1695 81.442  3.5552 16.64246       4.762898 
1 1 1 7   20 3  o 70.628  2.2983 1190.91   76.900  1108.16   101.920 1300.28   117.174 67.829  3.1511 73.427  3.3465 -5.597649      4.596581 
1 1 1 7   20 4  o 57.002  1.7170 782.348   46.402  806.238   62.941  753.903   68.679  57.981  2.2765 56.022  2.5709 1.958412       3.433918 
1 1 1 7   20 5  o 29.377  2.2133 201.477   30.402  156.465   39.433  267.446   47.738  25.450  3.2494 33.304  3.0060 -7.854694      4.426530 
1 1 1 7   20 6  o 33.376  2.3131 269.775   36.777  283.435   51.990  256.092   52.032  34.236  3.1846 32.517  3.3556 1.718384       4.626235 
1 1 1 7   20 7  o 34.146  2.1893 288.140   34.892  330.899   47.382  237.479   51.574  37.036  2.6829 31.255  3.4604 5.781158       4.378625 
1 1 1 7   20 8  o 27.514  2.6832 178.127   34.417  137.750   44.162  240.590   54.928  23.679  3.9111 31.348  3.6745 -7.669094      5.366409 
1 1 1 7   20 9  o 49.033  2.8669 585.096   67.033  0.0000    0.0000  585.096   67.033  ?       ?      49.033  2.8669 ?              ?        
1 1 1 7   20 10 o 33.407  2.3666 276.211   37.609  281.927   51.777  269.827   54.719  33.820  3.2105 32.993  3.4780 0.8271751      4.733279 
1 1 1 7   20 11 o 50.862  3.0637 642.201   74.307  0.0000    0.0000  642.201   74.307  ?       ?      50.862  3.0637 ?              ?        
1 1 1 7   20 12 o 42.444  2.1858 451.627   44.079  424.220   59.333  485.385   65.850  41.060  3.0304 43.828  3.1508 -2.767384      4.371597 
1 1 1 7   20 13 o 16.167  3.6060 77.054    31.557  58.616    43.083  98.398    46.353  14.305  5.0583 18.029  5.1407 -3.724146      7.211993 
1 1 1 7   20 14 o 12.315  3.2799 40.311    27.983  13.882    40.208  65.138    38.969  10.262  4.4478 14.369  4.8217 -4.106627      6.559866 
1 1 1 7   20 15 o 13.590  3.0973 66.607    23.664  74.110    26.155  32.754    55.559  15.792  3.5585 11.387  5.0705 4.404780       6.194536 
1 1 1 7   21 0  o 61.839  1.9534 921.855   54.385  908.876   93.505  928.491   66.857  61.431  3.1920 62.247  2.2524 -0.8163033     3.906707 
1 1 1 7   21 1  o 61.063  2.3035 894.002   67.075  0.0000    0.0000  894.002   67.075  ?       ?      61.063  2.3035 ?              ?        
1 1 1 7   21 2  o 50.542  2.3070 617.346   55.503  593.392   79.826  639.764   77.224  49.569  3.3771 51.514  3.1438 -1.944180      4.613925 
1 1 1 7   21 3  o 40.319  2.6310 378.968   48.835  340.172   60.398  452.218   82.993  37.513  3.3765 43.125  4.0358 -5.612583      5.261932 
1 1 1 7   21 4  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 7   21 5  o 95.118  1.7575 2178.84   79.634  2237.98   111.217 2116.61   114.078 96.467  2.4177 93.769  2.5513 2.697899       3.514905 
1 1 1 7   21 6  o 26.353  2.7297 178.695   31.820  202.905   41.354  143.556   49.820  28.951  2.9955 23.754  4.5641 5.196417       5.459329 
1 1 1 7   21 7  o 38.418  2.0467 354.221   37.283  309.962   50.061  409.345   55.868  35.741  2.9373 41.094  2.8511 -5.352776      4.093449 
1 1 1 7   21 8  o 53.065  2.0671 651.929   50.791  549.556   63.245  837.875   85.238  47.540  2.7899 58.589  3.0509 -11.04905      4.134205 
1 1 1 7   21 9  f 30.141  3.1304 223.513   44.992  223.513   44.992  0.0000    0.0000  30.141  3.1304 ?       ?      ?              ?        
1 1 1 7   21 10 o 29.371  2.6089 218.764   36.245  229.431   49.129  206.027   53.689  30.282  3.4024 28.461  3.9560 1.820854       5.217889 
1 1 1 7   21 11 o 17.302  4.7033 60.350    37.999  50.375    40.324  139.461   113.558 13.946  4.8972 20.658  8.0313 -6.711655      9.406633 
1 1 1 7   21 12 o 39.828  3.2592 409.876   61.898  0.0000    0.0000  409.876   61.898  ?       ?      39.828  3.2592 ?              ?        
1 1 1 7   21 13 o 12.167  3.4408 28.945    31.044  2.3815    40.164  68.366    48.928  9.6860  4.3121 14.649  5.3631 -4.962601      6.881639 
1 1 1 7   21 14 o 10.842  4.5090 29.681    38.498  29.681    38.498  0.0000    0.0000  10.842  4.5090 ?       ?      ?              ?        
1 1 1 7   22 0  o 50.259  2.2831 605.998   54.717  605.998   54.717  0.0000    0.0000  50.259  2.2831 ?       ?      ?              ?        
1 1 1 7   22 1  o 18.622  2.5795 86.270    22.355  66.742    31.371  106.417   31.865  16.251  4.0600 20.994  3.1830 -4.743032      5.159016 
1 1 1 7   22 2  o 46.908  2.3710 528.520   51.920  691.700   77.192  393.706   70.163  53.537  3.0237 40.280  3.6529 13.25755       4.742007 
1 1 1 7   22 3  o 55.892  2.4990 775.989   64.459  845.603   83.824  675.262   100.831 59.177  2.9706 52.606  4.0195 6.570198       4.998053 
1 1 1 7   22 4  o 38.650  1.9523 363.774   35.646  398.368   48.892  324.519   52.080  40.668  2.5212 36.632  2.9815 4.036472       3.904564 
1 1 1 7   22 5  o 34.514  2.1328 286.632   34.644  276.051   45.127  301.817   54.062  33.783  2.8013 35.244  3.2168 -1.461334      4.265547 
1 1 1 7   22 6  o 45.657  2.5765 504.242   56.094  504.242   56.094  0.0000    0.0000  45.657  2.5765 ?       ?      ?              ?        
1 1 1 7   22 7  o 31.432  2.5046 248.319   36.459  269.279   47.642  218.695   56.640  33.207  3.0087 29.657  4.0051 3.550285       5.009291 
1 1 1 7   22 8  o 38.116  3.3965 382.911   58.076  338.126   96.419  408.410   72.754  35.797  5.6486 40.436  3.7732 -4.639572      6.792911 
1 1 1 7   22 9  o 22.432  3.2300 142.992   33.146  180.236   43.164  89.472    51.744  26.847  3.3717 18.018  5.5103 8.828920       6.460044 
1 1 1 7   22 10 o 32.519  2.5880 282.952   37.948  352.549   51.246  198.454   56.467  37.595  2.8586 27.442  4.3151 10.15236       5.176038 
1 1 1 7   22 11 o 33.180  3.8900 271.239   47.011  240.075   51.552  425.123   114.556 30.300  3.5680 36.060  6.9137 -5.760391      7.780070 
1 1 1 7   22 12 o 12.702  3.3710 44.843    27.647  44.503    39.202  45.180    38.996  12.675  4.7704 12.730  4.7644 -0.5536270E-01 6.742095 
1 1 1 7   22 13 o 15.656  3.8274 86.801    34.350  74.301    44.674  104.877   53.724  14.611  5.1525 16.701  5.6611 -2.089935      7.654809 
1 1 1 7   23 0  o 76.344  2.2533 1399.71   82.031  1399.71   82.031  0.0000    0.0000  76.344  2.2533 ?       ?      ?              ?        
1 1 1 7   23 1  o 39.395  1.7383 373.593   32.615  377.545   45.170  369.289   47.141  39.622  2.3907 39.167  2.5240 0.4548531      3.476533 
1 1 1 7   23 2  o 68.988  2.2923 1158.02   75.124  1057.79   107.203 1254.73   105.305 65.984  3.4071 71.991  3.0675 -6.007729      4.584550 
1 1 1 7   23 3  o 22.025  3.9431 121.168   38.262  114.424   44.979  138.826   72.782  21.127  4.5955 22.923  6.4089 -1.796295      7.886210 
1 1 1 7   23 4  o 13.841  3.7307 35.649    28.667  35.898    31.769  34.557    66.520  12.565  4.3504 15.118  6.0617 -2.553374      7.461304 
1 1 1 7   23 5  o 42.235  1.9895 430.432   39.833  407.343   53.014  460.367   60.365  40.971  2.7135 43.499  2.9102 -2.527966      3.979011 
1 1 1 7   23 6  o 66.158  2.7045 1065.65   85.321  0.0000    0.0000  1065.65   85.321  ?       ?      66.158  2.7045 ?              ?        
1 1 1 7   23 7  o 48.246  3.0460 631.402   54.051  660.209   60.782  522.523   118.169 52.070  2.4480 44.422  5.5786 7.648399       6.092085 
1 1 1 7   23 8  o 27.661  3.9839 208.847   50.129  242.365   78.926  186.182   64.901  29.384  5.8385 25.937  5.4220 3.447495       7.967838 
1 1 1 7   23 9  o 40.210  2.2870 416.792   42.691  459.062   56.485  360.477   65.197  42.948  2.7581 37.472  3.6487 5.475895       4.573903 
1 1 1 7   23 10 o 28.336  2.6337 211.068   35.472  205.113   48.039  218.208   52.601  27.987  3.5996 28.686  3.8455 -0.6986904     5.267324 
1 1 1 7   23 11 o 19.353  4.0735 128.074   40.861  138.660   51.770  110.584   66.544  21.063  5.1884 17.644  6.2813 3.418978       8.147058 
1 1 1 7   23 12 o 14.299  3.6107 69.212    30.948  69.701    40.169  68.499    48.547  14.487  4.8952 14.111  5.3091 0.3758755      7.221436 
1 1 1 7   24 0  o 31.770  3.4829 245.915   52.765  0.0000    0.0000  245.915   52.765  ?       ?      31.770  3.4829 ?              ?        
1 1 1 7   24 1  o 35.595  2.4945 305.726   42.341  305.726   42.341  0.0000    0.0000  35.595  2.4945 ?       ?      ?              ?        
1 1 1 7   24 2  o 30.957  2.7407 232.138   40.457  232.138   40.457  0.0000    0.0000  30.957  2.7407 ?       ?      ?              ?        
1 1 1 7   24 3  o 17.023  4.9331 74.946    42.364  74.946    42.364  0.0000    0.0000  17.023  4.9331 ?       ?      ?              ?        
1 1 1 7   24 4  o 15.991  3.9643 63.291    34.986  72.578    39.277  27.618    76.978  16.693  4.7225 15.289  6.3686 1.403545       7.928515 
1 1 1 7   24 5  o 22.566  2.9612 139.218   29.807  174.282   39.237  91.376    45.833  26.627  3.0902 18.504  5.0522 8.122871       5.922377 
1 1 1 7   24 6  o 14.801  3.2995 57.910    26.785  71.243    34.392  37.356    42.701  16.397  4.3332 13.205  4.9770 3.192701       6.599054 
1 1 1 7   24 7  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 7   24 8  o 18.564  3.6278 107.052   40.874  3.5504    69.191  162.534   50.658  12.758  5.6709 24.369  4.5260 -11.61152      7.255548 
1 1 1 7   24 9  o 15.129  3.3196 64.477    29.050  96.866    39.971  28.216    42.293  18.380  4.5779 11.879  4.8085 6.500972       6.639181 
1 1 1 7   24 10 o 20.678  3.0912 125.521   30.552  176.145   43.956  78.206    42.496  25.518  3.6124 15.838  5.0173 9.679332       6.182489 
1 1 1 7   24 11 o 9.7996  4.4219 3.5875    43.827  3.5875    43.827  0.0000    0.0000  9.7996  4.4219 ?       ?      ?              ?        
1 1 1 7   25 0  o 22.294  2.1569 122.319   22.662  131.313   30.590  111.379   33.738  23.256  2.7585 21.333  3.3166 1.923166       4.313818 
1 1 1 7   25 1  o 18.060  2.7443 83.074    22.996  65.489    31.441  103.302   33.721  15.930  4.1113 20.191  3.6361 -4.260873      5.488513 
1 1 1 7   25 2  o 12.025  2.9117 30.691    21.649  52.017    30.220  8.2104    31.028  14.257  4.1766 9.7922  4.0581 4.465253       5.823380 
1 1 1 7   25 3  o 16.389  3.0859 70.079    24.602  61.989    33.983  78.988    35.663  15.424  4.4030 17.354  4.3251 -1.930187      6.171894 
1 1 1 7   25 4  o 18.153  3.7665 100.766   35.980  121.383   39.993  13.219    82.412  21.621  4.0272 14.684  6.3661 6.936977       7.532994 
1 1 1 7   25 5  o 14.677  3.2239 55.687    24.449  51.357    31.202  62.576    39.353  14.008  4.2781 15.346  4.8242 -1.338735      6.447845 
1 1 1 7   25 6  o 18.051  3.3462 89.657    28.535  88.918    36.000  90.905    46.804  18.138  4.2385 17.965  5.1791 0.1728516      6.692405 
1 1 1 7   25 7  o 40.160  3.1169 409.330   59.690  0.0000    0.0000  409.330   59.690  ?       ?      40.160  3.1169 ?              ?        
1 1 1 7   25 8  o 14.405  4.0437 47.736    38.073  86.358    71.405  32.394    45.005  16.542  6.3859 12.269  4.9624 4.273207       8.087363 
1 1 1 7   25 9  o 8.8343  2.7707 -8.4729   24.246  20.116    35.699  -32.9538  33.034  10.474  4.3478 7.1941  3.4358 3.280335       5.541486 
1 1 1 7   25 10 o 11.128  3.2509 30.689    27.999  33.583    37.100  26.859    42.675  11.247  4.5208 11.009  4.6728 0.2382860      6.501754 
1 1 1 7   26 0  o 32.737  1.7792 260.424   27.594  256.880   36.876  264.935   41.595  32.520  2.3780 32.954  2.6470 -0.4334717     3.558310 
1 1 1 7   26 1  o 59.808  2.2343 868.163   63.721  868.163   63.721  0.0000    0.0000  59.808  2.2343 ?       ?      ?              ?        
1 1 1 7   26 2  o 24.489  3.0163 148.178   35.223  148.178   35.223  0.0000    0.0000  24.489  3.0163 ?       ?      ?              ?        
1 1 1 7   26 3  o 28.301  2.1703 194.569   28.884  156.906   37.988  246.182   44.471  25.087  3.1754 31.515  2.9592 -6.427372      4.340554 
1 1 1 7   26 4  o 17.544  4.0610 87.808    36.500  93.314    41.098  67.251    79.411  18.419  4.6720 16.668  6.6436 1.751059       8.121943 
1 1 1 7   26 5  o 10.411  2.9676 17.297    23.007  26.430    29.691  3.5727    36.396  11.002  4.1493 9.8195  4.2439 1.182454       5.935275 
1 1 1 7   26 6  o 13.200  3.2703 46.172    25.114  43.338    32.663  50.271    39.278  12.769  4.4118 13.631  4.8287 -0.8615942     6.540663 
1 1 1 7   26 7  o 10.220  2.9876 17.206    23.704  18.635    32.849  15.652    34.238  10.276  4.2083 10.164  4.2418 0.1117716      5.975136 
1 1 1 7   26 8  f 15.035  4.0199 75.585    38.122  69.139    74.054  77.909    44.467  14.598  6.1736 15.472  5.1501 -0.8743238     8.039723 
1 1 1 7   26 9  o 18.179  2.9871 108.682   22.911  114.948   25.981  86.776    48.582  20.935  2.6026 15.422  5.3776 5.512464       5.974290 
1 1 1 7   27 0  o 31.639  1.7943 245.333   27.024  237.539   36.952  254.296   39.624  31.116  2.4904 32.161  2.5837 -1.044266      3.588570 
1 1 1 7   27 1  o 15.605  2.7742 60.662    20.925  39.462    26.877  93.285    33.340  12.410  3.9964 18.799  3.8488 -6.389106      5.548361 
1 1 1 7   27 2  o 11.602  2.7088 22.750    19.652  -4.0065   25.259  63.781    31.279  7.8564  3.4623 15.348  4.1668 -7.491400      5.417593 
1 1 1 7   27 3  o 15.747  3.6266 68.761    29.854  70.353    54.062  68.062    35.809  15.852  5.6597 15.641  4.5362 0.2107239      7.253262 
1 1 1 7   27 4  o 12.475  3.7732 20.538    31.488  15.996    34.613  42.340    75.836  10.400  4.2961 14.550  6.2041 -4.150176      7.546343 
1 1 1 7   27 5  f 9.6201  2.8856 9.9644    23.018  16.188    29.832  0.8080    36.184  9.8437  4.0184 9.3964  4.1424 0.4473038      5.771177 
1 1 1 7   27 6  o 33.777  2.1373 299.526   32.755  417.346   47.948  196.425   44.853  40.536  2.4805 27.018  3.4814 13.51775       4.274693 
1 1 1 7   27 7  o 18.586  2.8727 100.828   25.703  141.703   38.055  66.538    34.855  22.620  3.5280 14.551  4.5346 8.069386       5.745371 
1 1 1 7   27 8  o 10.172  3.2569 11.122    33.715  -18.9420  62.145  23.661    40.134  9.9020  4.7244 10.442  4.4843 -0.5400620     6.513771 
1 1 1 7   28 0  o 9.4802  2.5691 16.363    17.164  28.229    22.567  0.0795    26.437  10.680  3.6684 8.2808  3.5979 2.398744       5.138264 
1 1 1 7   28 1  o 18.171  2.5657 86.386    21.763  62.947    29.231  115.533   32.597  15.116  3.9950 21.226  3.2205 -6.110179      5.131481 
1 1 1 7   28 2  o 13.141  2.8279 48.279    19.596  55.634    25.582  37.835    30.485  14.235  3.7255 12.047  4.2555 2.187742       5.655819 
1 1 1 7   28 3  o 13.534  3.5068 52.211    30.035  31.426    52.771  62.170    36.528  12.503  5.2454 14.566  4.6557 -2.062856      7.013515 
1 1 1 7   28 4  o 14.716  2.9183 63.213    21.380  68.577    30.028  57.698    30.448  15.391  4.0401 14.040  4.2124 1.351727       5.836691 
1 1 1 7   28 5  o 17.700  3.6049 103.516   31.998  105.434   42.124  100.899   49.200  18.240  4.7839 17.161  5.3940 1.079325       7.209819 
1 1 1 7   28 6  o 11.687  3.1066 41.172    24.341  51.343    30.566  23.540    40.244  12.804  4.2703 10.569  4.5132 2.235631       6.213279 
1 1 1 7   29 0  o 14.717  2.5789 59.293    18.340  42.441    24.779  79.710    27.273  12.351  3.8192 17.083  3.4665 -4.732371      5.157813 
1 1 1 7   29 1  o 31.402  2.5004 250.632   37.441  250.632   37.441  0.0000    0.0000  31.402  2.5004 ?       ?      ?              ?        
1 1 1 7   29 2  o 16.942  2.4710 79.963    19.624  92.582    27.442  66.758    28.073  18.698  3.0778 15.185  3.8666 3.512177       4.941998 
1 1 1 7   29 3  o 13.118  3.3880 54.295    28.417  37.594    44.870  65.480    36.720  11.920  4.9041 14.317  4.6759 -2.397512      6.776036 
1 1 1 7   29 4  o 25.179  2.4186 169.384   28.178  143.915   35.045  215.961   47.392  22.849  3.2164 27.508  3.6129 -4.659021      4.837217 
1 1 1 7   29 5  o 10.154  3.4657 29.946    20.136  29.946    20.136  0.0000    0.0000  10.154  3.4657 ?       ?      ?              ?        
1 1 1 7   30 0  o 13.525  2.4940 51.313    16.477  70.650    25.275  37.021    21.729  15.717  3.4656 11.333  3.5875 4.384635       4.988022 
1 1 1 7   30 1  o 15.409  2.4916 69.017    18.199  90.557    26.500  49.793    25.036  17.974  3.2096 12.844  3.8121 5.130717       4.983292 
1 1 1 7   30 2  o 14.640  2.5638 65.156    16.579  67.083    19.072  59.195    33.540  15.957  2.5064 13.323  4.4732 2.634210       5.127551 
1 1 1 8   0  0  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 8   0  1  o 291.926 4.5164 20370.92  627.985 20662.45  894.011 20086.96  882.315 293.991 6.3840 289.861 6.3904 -0.000000      0.000000 
1 1 1 8   0  2  o 197.405 3.3534 9310.13   315.155 9627.59   450.868 9006.83   440.700 200.702 4.7169 194.107 4.7677 -0.000000      0.000000 
1 1 1 8   0  3  o 150.729 2.8489 5427.19   204.338 5217.70   284.407 5650.70   293.775 147.717 4.0445 153.741 4.0134 -0.000000      0.000000 
1 1 1 8   0  4  o 190.476 3.2779 8667.18   297.159 8290.06   413.348 9070.57   427.500 186.181 4.6625 194.770 4.6087 -0.000000      0.000000 
1 1 1 8   0  5  f 76.871  2.3296 1414.62   84.930  1511.14   123.332 1327.57   117.127 79.376  3.2710 74.366  3.3180 -0.000000      0.000000 
1 1 1 8   0  6  o 180.683 3.1803 7815.84   273.605 7709.34   387.401 7921.83   386.473 179.446 4.5339 181.919 4.4612 -0.000000      0.000000 
1 1 1 8   0  7  o 51.666  2.5434 636.205   61.420  732.377   94.724  566.437   80.679  55.016  3.6474 48.316  3.5456 -0.000000      0.000000 
1 1 1 8   0  8  f 29.809  4.6574 227.427   61.384  0.0000    0.0000  227.427   61.384  29.809  4.6574 29.809  4.6574 -0.000000      0.000000 
1 1 1 8   0  9  o 21.943  4.8579 139.227   42.751  162.954   74.000  127.341   52.376  23.039  7.5870 20.847  6.0690 -0.000000      0.000000 
1 1 1 8   0  10 o 38.667  3.1484 379.900   52.818  344.988   86.476  400.672   66.706  36.857  5.2231 40.476  3.5171 -0.000000      0.000000 
1 1 1 8   0  11 o 197.688 3.4222 9390.76   321.748 9887.73   469.730 8951.52   441.611 202.600 4.8685 192.777 4.8108 -0.000000      0.000000 
1 1 1 8   0  12 o 102.081 2.5579 2493.60   123.608 2672.31   185.735 2351.52   165.608 105.330 3.7084 98.832  3.5242 -0.000000      0.000000 
1 1 1 8   0  13 o 69.676  2.6999 1212.92   85.850  1012.78   133.083 1355.56   112.353 64.370  4.3823 74.982  3.1550 -0.000000      0.000000 
1 1 1 8   0  14 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 8   0  15 o 12.977  5.3268 41.719    47.230  93.653    95.440  24.876    54.352  15.912  8.7360 10.041  6.0978 -0.000000      0.000000 
1 1 1 8   0  16 o 112.555 2.8814 3100.15   152.055 3168.84   236.348 3051.63   198.617 113.363 4.3871 111.748 3.7368 -0.000000      0.000000 
1 1 1 8   0  17 o 41.340  5.0238 523.096   69.941  389.804   134.341 572.659   81.919  34.804  9.3665 47.875  3.6365 -0.000000      0.000000 
1 1 1 8   0  18 o 12.809  5.4101 57.015    53.608  105.612   99.022  36.867    63.759  15.011  8.6367 10.608  6.5178 -0.000000      0.000000 
1 1 1 8   0  19 o 7.6599  3.7727 -40.2378  48.382  -72.1508  65.043  -0.7090   72.389  6.5065  4.6471 8.8133  5.9446 -0.000000      0.000000 
1 1 1 8   1  0  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 8   1  1  o 239.253 2.7176 13660.37  310.043 13732.57  439.523 13588.85  437.419 239.883 3.8424 238.624 3.8442 1.258606       5.435207 
1 1 1 8   1  2  o 336.253 3.5951 27007.81  576.451 27116.86  816.878 26899.64  813.582 336.929 5.0844 335.577 5.0843 1.352173       7.190299 
1 1 1 8   1  3  o 188.937 2.2989 8518.26   207.113 8602.40   293.834 8435.19   291.979 189.865 3.2455 188.010 3.2568 1.854935       4.597792 
1 1 1 8   1  4  o 202.955 2.4121 9833.64   233.440 9872.40   330.662 9795.12   329.609 203.354 3.4100 202.556 3.4125 0.7977295      4.824215 
1 1 1 8   1  5  o 102.109 1.7205 2488.11   83.766  2442.35   117.984 2534.61   118.947 101.162 2.4458 103.056 2.4205 -1.894142      3.441022 
1 1 1 8   1  6  o 91.521  1.6840 1999.13   73.485  1959.20   103.121 2040.31   104.744 90.593  2.3871 92.449  2.3760 -1.856743      3.368032 
1 1 1 8   1  7  o 115.889 1.8071 3207.61   99.860  3225.97   141.527 3189.42   140.922 116.220 2.5537 115.559 2.5574 0.6604996      3.614105 
1 1 1 8   1  8  o 70.537  3.2675 1190.35   109.905 0.0000    0.0000  1190.35   109.905 ?       ?      70.537  3.2675 ?              ?        
1 1 1 8   1  9  o 97.851  1.7425 2288.52   81.296  2338.82   115.332 2238.84   114.610 98.921  2.4450 96.780  2.4834 2.141159       3.485041 
1 1 1 8   1  10 o 67.846  1.7287 1100.85   55.793  1001.00   77.913  1205.94   79.933  64.682  2.5261 71.011  2.3606 -6.329147      3.457357 
1 1 1 8   1  11 o 67.333  1.7179 1085.61   55.157  1086.59   78.238  1084.63   77.772  67.362  2.4357 67.303  2.4233 0.5930328E-01  3.435824 
1 1 1 8   1  12 o 56.025  1.8607 753.647   49.691  736.457   70.689  770.438   69.865  55.387  2.6765 56.663  2.5857 -1.276310      3.721463 
1 1 1 8   1  13 o 82.449  1.7971 1633.34   70.652  1623.87   99.393  1643.01   100.449 82.209  2.5355 82.689  2.5475 -0.4801331     3.594210 
1 1 1 8   1  14 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 8   1  15 o 50.511  2.0735 619.686   49.876  658.364   70.762  581.500   70.311  52.103  2.8481 48.918  3.0142 3.185394       4.146949 
1 1 1 8   1  16 f 27.549  3.3258 196.751   41.612  262.828   60.707  138.193   57.149  32.429  3.9258 22.668  5.3696 9.760456       6.651661 
1 1 1 8   1  17 o 32.202  2.8069 266.128   43.047  279.769   60.761  252.381   60.995  33.098  3.8498 31.305  4.0859 1.792910       5.613875 
1 1 1 8   1  18 o 15.242  3.8728 63.816    37.072  91.881    53.487  37.869    51.429  17.357  5.6422 13.128  5.3066 4.228447       7.745620 
1 1 1 8   1  19 o 10.570  3.4546 -14.9993  39.523  -42.6686  49.965  31.254    64.601  8.6596  4.1596 12.481  5.5168 -3.821330      6.909231 
1 1 1 8   2  0  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 8   2  1  o 155.772 2.0393 5787.12   151.461 5921.37   215.895 5657.00   212.542 157.551 2.8737 153.993 2.8944 3.557816       4.078696 
1 1 1 8   2  2  o 177.943 2.2091 7554.24   187.442 7468.08   263.720 7642.21   266.468 176.918 3.1260 178.969 3.1224 -2.050858      4.418283 
1 1 1 8   2  3  o 309.314 3.3472 22850.85  493.647 23224.23  703.535 22488.73  692.833 311.802 4.7318 306.825 4.7354 4.977478       6.694306 
1 1 1 8   2  4  o 104.539 1.7262 2607.42   86.050  2619.54   121.703 2595.31   121.682 104.782 2.4358 104.296 2.4467 0.4859848      3.452417 
1 1 1 8   2  5  o 54.452  2.3542 707.606   61.129  707.606   61.129  0.0000    0.0000  54.452  2.3542 ?       ?      ?              ?        
1 1 1 8   2  6  o 115.819 1.7942 3202.83   99.090  3181.68   139.915 3224.12   140.355 115.435 2.5418 116.203 2.5330 -0.7678680     3.588418 
1 1 1 8   2  7  o 148.205 2.0062 5247.97   141.774 5332.26   201.254 5164.92   199.751 149.388 2.8252 147.023 2.8492 2.365417       4.012440 
1 1 1 8   2  8  o 72.068  3.2338 1242.54   111.130 0.0000    0.0000  1242.54   111.130 ?       ?      72.068  3.2338 ?              ?        
1 1 1 8   2  9  o 104.207 2.5063 2595.93   124.541 0.0000    0.0000  2595.93   124.541 ?       ?      104.207 2.5063 ?              ?        
1 1 1 8   2  10 o 55.806  1.7512 744.649   46.583  717.397   65.093  773.258   66.694  54.758  2.4929 56.853  2.4601 -2.094509      3.502356 
1 1 1 8   2  11 o 101.419 2.5101 2463.90   121.392 0.0000    0.0000  2463.90   121.392 ?       ?      101.419 2.5101 ?              ?        
1 1 1 8   2  12 o 43.800  2.0303 460.507   42.362  490.611   61.001  432.466   58.874  45.186  2.8311 42.414  2.9109 2.771446       4.060583 
1 1 1 8   2  13 o 52.346  1.9191 658.819   47.795  720.538   68.582  600.540   66.644  54.743  2.6273 49.949  2.7980 4.793930       3.838163 
1 1 1 8   2  14 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 8   2  15 f 30.295  2.6847 226.877   38.460  195.089   54.595  258.193   54.188  28.107  4.0734 32.483  3.4984 -4.375103      5.369453 
1 1 1 8   2  16 o 42.269  2.4470 442.374   49.287  422.771   69.543  462.156   69.861  41.296  3.5316 43.243  3.3880 -1.946674      4.893925 
1 1 1 8   2  17 o 51.373  2.1771 657.959   53.186  724.550   76.385  595.294   74.099  53.975  2.9678 48.771  3.1862 5.204311       4.354284 
1 1 1 8   2  18 o 24.202  3.5740 170.568   40.687  204.947   57.606  136.344   57.476  27.329  4.4204 21.075  5.6172 6.253820       7.147950 
1 1 1 8   2  19 o 12.756  3.8522 39.622    40.390  27.638    51.349  59.069    65.411  11.699  5.0485 13.813  5.8198 -2.114375      7.704339 
1 1 1 8   3  0  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 8   3  1  o 39.647  1.7903 377.826   33.444  445.269   47.339  310.624   47.254  43.208  2.2976 36.086  2.7462 7.121990       3.580576 
1 1 1 8   3  2  o 122.016 1.8100 3550.61   105.297 3472.55   147.718 3631.25   150.137 120.653 2.5675 123.380 2.5519 -2.726501      3.619992 
1 1 1 8   3  3  o 358.329 3.8057 30679.69  650.135 31459.13  931.046 29937.96  908.239 362.769 5.3822 353.889 5.3821 8.879303       7.611500 
1 1 1 8   3  4  o 111.747 1.7590 2979.59   93.730  3004.47   132.754 2954.86   132.355 112.212 2.4810 111.282 2.4942 0.9306641      3.518025 
1 1 1 8   3  5  o 109.896 1.7574 2882.69   92.090  2907.85   130.247 2857.53   130.222 110.376 2.4746 109.416 2.4959 0.9602661      3.514714 
1 1 1 8   3  6  o 47.687  1.7383 542.467   39.482  506.566   55.021  580.577   56.687  46.060  2.5051 49.313  2.4107 -3.252762      3.476611 
1 1 1 8   3  7  o 142.823 1.9664 4873.75   133.919 4858.06   189.120 4889.54   189.660 142.592 2.7814 143.053 2.7803 -0.4614868     3.932725 
1 1 1 8   3  8  o 103.505 2.5229 2566.01   124.195 2554.34   182.112 2576.16   169.809 103.269 3.6982 103.742 3.4326 -0.4728851     5.045734 
1 1 1 8   3  9  o 90.401  1.7284 1954.06   74.462  2039.01   105.551 1869.90   105.062 92.362  2.3966 88.440  2.4912 3.921921       3.456830 
1 1 1 8   3  10 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 8   3  11 o 38.155  1.9897 349.084   36.162  327.399   50.602  371.718   51.696  36.940  2.8727 39.370  2.7536 -2.430981      3.979327 
1 1 1 8   3  12 o 90.235  1.7688 1953.39   76.097  1998.41   108.007 1909.02   107.232 91.271  2.4816 89.198  2.5211 2.073242       3.537551 
1 1 1 8   3  13 o 47.333  1.9721 539.097   44.440  543.659   64.819  535.051   61.046  47.510  2.8611 47.156  2.7148 0.3538589      3.944139 
1 1 1 8   3  14 o 51.713  4.7822 660.771   117.925 0.0000    0.0000  660.771   117.925 ?       ?      51.713  4.7822 ?              ?        
1 1 1 8   3  15 o 79.706  1.8971 1538.53   72.095  1506.09   101.092 1572.10   102.846 78.849  2.6887 80.563  2.6771 -1.714684      3.794218 
1 1 1 8   3  16 o 48.317  2.3109 576.197   53.243  575.741   75.592  576.645   75.005  48.291  3.2826 48.344  3.2536 -0.5250549E-01 4.621882 
1 1 1 8   3  17 o 32.658  2.7582 276.675   42.342  233.301   61.038  316.907   58.787  29.928  4.2771 35.388  3.4837 -5.460537      5.516319 
1 1 1 8   3  18 o 24.449  3.9772 177.065   44.669  217.171   71.727  151.654   57.093  26.505  5.8332 22.392  5.4079 4.113073       7.954320 
1 1 1 8   3  19 o 16.332  4.0815 82.071    47.345  176.739   69.421  -0.2526   64.736  21.550  6.3351 11.114  5.1479 10.43554       8.162947 
1 1 1 8   4  0  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 8   4  1  o 245.233 2.7701 14348.79  323.868 14701.62  463.092 14011.00  453.109 248.183 3.9130 242.283 3.9219 5.899994       5.540147 
1 1 1 8   4  2  o 98.104  1.6756 2295.63   78.383  2285.10   110.298 2306.37   111.411 97.877  2.3632 98.331  2.3760 -0.4542694     3.351192 
1 1 1 8   4  3  o 214.147 2.5063 10935.50  255.782 11428.44  368.429 10476.85  355.385 218.801 3.5312 209.492 3.5575 9.309189       5.012528 
1 1 1 8   4  4  o 97.944  1.6956 2289.17   79.184  2330.50   112.065 2247.97   111.900 98.828  2.3780 97.061  2.4177 1.767059       3.391196 
1 1 1 8   4  5  o 95.907  1.6962 2195.44   77.570  2161.94   109.410 2229.30   109.993 95.171  2.4108 96.644  2.3868 -1.472443      3.392474 
1 1 1 8   4  6  o 238.249 2.7228 13582.14  309.337 13551.60  436.816 13612.87  438.125 237.980 3.8492 238.517 3.8521 -0.5367584     5.445665 
1 1 1 8   4  7  o 68.315  1.6825 1114.90   54.787  1148.00   77.318  1081.52   77.645  69.336  2.3385 67.295  2.4196 2.041183       3.365008 
1 1 1 8   4  8  o 86.882  2.4486 1805.89   101.079 1823.75   149.766 1790.95   136.984 87.262  3.5992 86.503  3.3209 0.7590179      4.897225 
1 1 1 8   4  9  o 113.465 2.5672 3078.78   138.902 0.0000    0.0000  3078.78   138.902 ?       ?      113.465 2.5672 ?              ?        
1 1 1 8   4  10 o 94.703  1.7565 2145.64   79.265  2036.05   111.055 2259.44   113.169 92.233  2.5251 97.173  2.4423 -4.940079      3.512955 
1 1 1 8   4  11 o 22.571  2.8969 126.231   30.258  145.638   42.490  106.263   43.100  24.586  3.6242 20.555  4.5202 4.031410       5.793726 
1 1 1 8   4  12 o 44.763  1.9585 481.389   41.788  486.304   60.062  476.777   58.178  44.981  2.8002 44.546  2.7389 0.4350204      3.916964 
1 1 1 8   4  13 o 25.229  3.2359 168.504   36.182  119.206   56.727  202.317   46.980  21.543  5.5024 28.916  3.4071 -7.373850      6.471855 
1 1 1 8   4  14 o 44.248  5.4105 489.292   114.159 0.0000    0.0000  489.292   114.159 ?       ?      44.248  5.4105 ?              ?        
1 1 1 8   4  15 f 39.526  2.3388 381.993   44.076  387.722   62.142  376.194   62.525  39.835  3.2714 39.217  3.3434 0.6177368      4.677692 
1 1 1 8   4  16 o 44.610  2.4238 493.666   51.476  530.281   73.437  458.297   72.176  46.286  3.3272 42.933  3.5254 3.352734       4.847602 
1 1 1 8   4  17 o 61.902  2.0536 954.289   60.578  908.229   85.059  1001.70   86.294  60.339  2.9562 63.466  2.8514 -3.126652      4.107285 
1 1 1 8   4  18 o 25.383  3.4411 185.537   40.760  207.768   58.613  164.718   56.721  27.297  4.5029 23.469  5.2048 3.828419       6.882256 
1 1 1 8   4  19 o 11.387  3.5542 22.659    37.319  23.208    48.205  21.838    58.958  11.161  4.8537 11.614  5.1934 -0.4530954     7.108489 
1 1 1 8   5  0  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 8   5  1  o 159.353 2.0671 6058.26   157.067 6126.10   222.671 5991.07   221.586 160.242 2.9141 158.465 2.9324 1.776474       4.134147 
1 1 1 8   5  2  o 137.975 1.9125 4540.79   125.808 4662.08   179.257 4423.06   176.611 139.791 2.6891 136.160 2.7201 3.631607       3.824995 
1 1 1 8   5  3  o 147.701 1.9843 5205.87   139.751 5277.36   198.114 5135.05   197.165 148.711 2.7938 146.691 2.8187 2.019928       3.968636 
1 1 1 8   5  4  o 91.084  1.6647 1979.69   72.297  1977.46   101.482 1982.00   103.021 91.032  2.3378 91.135  2.3706 -0.1034622     3.329458 
1 1 1 8   5  5  o 147.899 1.9965 5223.11   140.790 5137.52   197.716 5311.16   200.527 146.670 2.8270 149.129 2.8199 -2.458649      3.992913 
1 1 1 8   5  6  o 136.137 1.9222 4427.02   124.782 4404.47   176.276 4449.68   176.661 135.789 2.7224 136.485 2.7144 -0.6959839     3.844379 
1 1 1 8   5  7  o 83.007  1.6903 1645.99   66.886  1608.43   94.858  1683.14   94.326  82.062  2.4241 83.951  2.3563 -1.888374      3.380558 
1 1 1 8   5  8  o 141.383 3.9011 4792.71   263.002 0.0000    0.0000  4792.71   263.002 ?       ?      141.383 3.9011 ?              ?        
1 1 1 8   5  9  o 102.722 2.5279 2523.60   123.827 0.0000    0.0000  2523.60   123.827 ?       ?      102.722 2.5279 ?              ?        
1 1 1 8   5  10 o 167.607 2.1723 6733.67   173.550 6476.68   242.191 7004.93   248.817 164.316 3.0910 170.898 3.0532 -6.582199      4.344693 
1 1 1 8   5  11 o 51.420  1.8216 633.082   44.551  572.377   61.842  698.574   64.234  48.852  2.6547 53.988  2.4951 -5.135956      3.643239 
1 1 1 8   5  12 o 44.328  1.9364 472.004   40.916  482.039   58.862  462.620   56.916  44.782  2.7565 43.875  2.7204 0.9066696      3.872812 
1 1 1 8   5  13 o 76.817  2.5006 1418.57   91.598  0.0000    0.0000  1418.57   91.598  ?       ?      76.817  2.5006 ?              ?        
1 1 1 8   5  14 o 42.814  3.3218 439.796   63.821  414.170   77.145  495.367   113.605 41.134  3.9331 44.495  5.3543 -3.361305      6.643625 
1 1 1 8   5  15 o 28.280  2.9443 199.560   39.433  206.949   53.430  190.720   58.438  28.935  3.8724 27.625  4.4363 1.310183       5.888648 
1 1 1 8   5  16 o 27.056  3.3724 191.798   42.433  200.957   58.803  181.847   61.294  28.061  4.3946 26.052  5.1166 2.008907       6.744761 
1 1 1 8   5  17 o 19.925  3.9420 115.186   38.916  116.922   53.678  113.263   56.501  20.145  5.4540 19.706  5.6931 0.4398651      7.884030 
1 1 1 8   5  18 o 15.721  3.9559 74.999    38.387  97.770    53.968  51.679    54.614  17.514  5.6654 13.927  5.5227 3.586369       7.911810 
1 1 1 8   5  19 f 23.022  3.8056 187.842   50.296  327.779   73.865  66.878    68.675  32.216  4.8082 13.828  5.9001 18.38844       7.611175 
1 1 1 8   6  0  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 8   6  1  o 189.754 2.7856 8269.01   234.421 9478.94   429.606 7756.01   279.737 199.225 4.5222 180.284 3.2540 18.94095       5.571196 
1 1 1 8   6  2  o 108.671 2.1770 2901.44   106.180 2558.67   178.135 3090.34   132.240 103.527 3.6084 113.815 2.4366 -10.28815      4.354014 
1 1 1 8   6  3  o 181.369 2.7360 7840.22   223.281 7913.14   386.880 7803.80   273.410 181.941 4.4593 180.796 3.1713 1.144623       5.471975 
1 1 1 8   6  4  o 120.046 2.5572 3439.92   146.384 0.0000    0.0000  3439.92   146.384 ?       ?      120.046 2.5572 ?              ?        
1 1 1 8   6  5  o 73.616  1.6276 1293.53   57.134  1278.10   80.372  1309.30   81.234  73.172  2.3034 74.060  2.3002 -0.8877792     3.255284 
1 1 1 8   6  6  o 104.450 1.7459 2605.38   86.957  2607.56   122.643 2603.17   123.313 104.494 2.4613 104.405 2.4769 0.8913422E-01  3.491856 
1 1 1 8   6  7  o 101.642 2.4563 2467.89   119.052 0.0000    0.0000  2467.89   119.052 ?       ?      101.642 2.4563 ?              ?        
1 1 1 8   6  8  o 142.887 2.8172 4901.77   191.795 4694.45   271.959 5106.92   270.526 139.858 4.0779 145.916 3.8880 -6.058380      5.634305 
1 1 1 8   6  9  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 8   6  10 o 43.217  1.9510 447.502   40.200  440.796   56.234  454.512   57.490  42.887  2.7497 43.548  2.7685 -0.6606102     3.902012 
1 1 1 8   6  11 o 83.148  1.7342 1657.35   68.731  1596.62   96.866  1718.92   97.539  81.607  2.4892 84.689  2.4153 -3.081245      3.468409 
1 1 1 8   6  12 o 51.819  1.8997 645.205   46.896  684.467   66.995  607.487   65.666  53.372  2.6324 50.265  2.7396 3.106960       3.799354 
1 1 1 8   6  13 o 66.249  1.8178 1053.59   57.359  1117.67   83.408  996.107   79.006  68.157  2.5664 64.342  2.5751 3.815063       3.635544 
1 1 1 8   6  14 o 38.530  2.6070 373.968   46.284  301.959   70.482  428.564   61.371  35.021  4.2205 42.038  3.0616 -7.016300      5.213976 
1 1 1 8   6  15 o 57.340  2.0525 800.327   56.074  779.982   77.426  822.769   81.320  56.589  2.8693 58.091  2.9357 -1.502689      4.104984 
1 1 1 8   6  16 f 28.282  3.3190 219.414   41.331  299.583   57.467  133.509   59.488  34.636  3.4795 21.928  5.6530 12.70749       6.638028 
1 1 1 8   6  17 f 24.687  3.4985 177.453   40.021  234.889   54.578  110.647   58.862  30.101  3.8024 19.273  5.8737 10.82818       6.997011 
1 1 1 8   6  18 f 11.367  3.6074 -3.5977   38.714  -26.2892  47.780  39.778    66.059  9.2424  4.3279 13.492  5.7725 -4.249844      7.214748 
1 1 1 8   6  19 o 21.974  3.3021 148.980   48.304  352.459   71.843  -18.8957  65.256  33.732  4.4664 10.215  4.8649 23.51671       6.604229 
1 1 1 8   7  0  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 8   7  1  o 216.503 3.5690 11188.93  368.463 11188.93  368.463 0.0000    0.0000  216.503 3.5690 ?       ?      ?              ?        
1 1 1 8   7  2  o 148.863 1.9920 5284.20   141.325 5533.31   202.820 5049.10   197.033 152.271 2.7933 145.454 2.8407 6.817368       3.983979 
1 1 1 8   7  3  o 159.898 2.0770 6102.92   158.349 6014.71   222.126 6194.06   225.798 158.724 2.9348 161.072 2.9398 -2.348785      4.153959 
1 1 1 8   7  4  o 128.657 1.8595 3950.55   114.057 3865.38   159.507 4039.66   163.158 127.239 2.6289 130.075 2.6305 -2.836723      3.718949 
1 1 1 8   7  5  o 106.901 1.7418 2727.74   88.770  2651.87   124.323 2806.65   126.794 105.384 2.4740 108.417 2.4526 -3.033363      3.483619 
1 1 1 8   7  6  o 62.666  1.6607 938.846   49.442  838.333   69.346  1042.76   70.510  59.246  2.4546 66.086  2.2375 -6.839508      3.321352 
1 1 1 8   7  7  o 52.803  2.2254 657.710   51.806  691.340   94.215  643.134   62.025  53.724  3.6776 51.881  2.5071 1.843014       4.450898 
1 1 1 8   7  8  o 71.447  2.4303 1229.79   82.013  1171.10   123.109 1276.62   109.968 69.878  3.6946 73.016  3.1584 -3.138092      4.860606 
1 1 1 8   7  9  o 49.001  2.4991 585.598   52.665  555.137   97.344  598.204   62.621  48.009  4.2522 49.993  2.6268 -1.983841      4.998110 
1 1 1 8   7  10 o 71.600  2.3524 1310.43   71.631  1049.83   128.297 1428.45   86.341  65.953  4.0794 77.247  2.3440 -11.29346      4.704891 
1 1 1 8   7  11 o 107.672 1.8268 2781.67   93.792  2782.97   132.727 2780.38   132.557 107.697 2.5845 107.647 2.5824 0.4970551E-01  3.653520 
1 1 1 8   7  12 o 45.741  1.9755 504.111   43.022  475.395   61.130  532.293   60.558  44.435  2.8850 47.047  2.6993 -2.612591      3.950933 
1 1 1 8   7  13 o 65.036  1.8675 1017.05   57.839  1093.95   83.549  946.273   80.152  67.403  2.5994 62.669  2.6821 4.734249       3.735081 
1 1 1 8   7  14 o 31.678  3.0261 244.516   42.948  349.893   66.047  167.314   56.532  37.812  3.6631 25.544  4.8179 12.26821       6.052292 
1 1 1 8   7  15 o 58.090  2.8345 795.722   68.424  750.892   78.443  938.362   139.923 55.429  2.9678 60.752  4.8300 -5.322277      5.668942 
1 1 1 8   7  16 o 52.581  3.3730 742.495   68.510  760.406   77.916  681.461   143.835 55.458  2.9463 49.705  6.0685 5.752724       6.745954 
1 1 1 8   7  17 o 10.682  3.3889 -6.5792   35.611  -4.5071   47.436  -9.2551   53.907  10.487  4.6761 10.877  4.9065 -0.3905382     6.777858 
1 1 1 8   7  18 o 15.131  4.2546 69.264    44.180  55.243    54.741  95.460    74.824  13.855  5.5179 16.408  6.4775 -2.552811      8.509160 
1 1 1 8   7  19 o 30.639  3.9772 351.197   56.873  540.295   82.232  177.801   78.743  42.241  4.0825 19.037  6.8270 23.20389       7.954490 
1 1 1 8   8  0  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 8   8  1  o 99.299  2.3917 2352.45   113.250 2352.45   113.250 0.0000    0.0000  99.299  2.3917 ?       ?      ?              ?        
1 1 1 8   8  2  o 132.889 2.6554 4214.70   168.270 4214.70   168.270 0.0000    0.0000  132.889 2.6554 ?       ?      ?              ?        
1 1 1 8   8  3  o 105.679 1.7308 2666.12   87.201  2696.49   122.588 2635.01   124.067 106.289 2.4187 105.068 2.4763 1.221542       3.461503 
1 1 1 8   8  4  o 173.080 2.1776 7157.74   179.715 7140.40   253.089 7175.36   255.237 172.870 3.0702 173.290 3.0888 -0.4204102     4.355101 
1 1 1 8   8  5  o 73.451  1.6233 1286.77   56.823  1228.44   79.050  1349.13   81.739  71.729  2.3111 75.172  2.2803 -3.442368      3.246697 
1 1 1 8   8  6  o 144.571 1.9750 4994.41   136.140 4916.38   191.237 5074.60   193.852 143.426 2.7962 145.716 2.7898 -2.290436      3.949914 
1 1 1 8   8  7  o 84.589  1.6807 1709.64   67.791  1714.92   95.569  1704.30   96.176  84.721  2.3656 84.457  2.3881 0.2643433      3.361426 
1 1 1 8   8  8  o 35.617  3.0047 308.065   49.288  293.049   79.845  317.310   62.650  34.867  4.8024 36.367  3.6127 -1.500862      6.009495 
1 1 1 8   8  9  o 61.784  2.5153 913.709   74.106  0.0000    0.0000  913.709   74.106  ?       ?      61.784  2.5153 ?              ?        
1 1 1 8   8  10 o 111.629 2.5915 2987.07   137.948 0.0000    0.0000  2987.07   137.948 ?       ?      111.629 2.5915 ?              ?        
1 1 1 8   8  11 o 82.869  2.2074 1656.07   80.990  1660.31   97.928  1646.89   144.069 83.190  2.4686 82.547  3.6600 0.6424637      4.414754 
1 1 1 8   8  12 o 65.118  1.8097 1019.28   56.194  1024.37   79.776  1014.25   79.169  65.279  2.5628 64.957  2.5559 0.3217850      3.619487 
1 1 1 8   8  13 o 61.830  1.8605 921.022   54.814  970.737   78.372  873.415   76.692  63.473  2.5893 60.187  2.6722 3.286259       3.720920 
1 1 1 8   8  14 o 40.711  2.4895 400.574   48.020  458.417   72.902  356.243   63.822  43.271  3.5332 38.152  3.5081 5.118710       4.978979 
1 1 1 8   8  15 o 29.070  3.2122 217.895   43.205  240.899   60.441  193.858   61.783  30.986  4.0906 27.155  4.9538 3.831123       6.424438 
1 1 1 8   8  16 o 17.997  3.9493 90.903    38.068  107.061   51.812  71.948    56.117  19.545  5.3863 16.449  5.7771 3.096664       7.898564 
1 1 1 8   8  17 o 21.444  3.9641 138.301   40.992  123.347   55.792  155.842   60.429  20.158  5.6025 22.729  5.6096 -2.570681      7.928128 
1 1 1 8   8  18 o 12.863  4.0224 24.054    51.740  -33.5559  77.750  69.844    69.317  11.058  5.2785 14.668  6.0710 -3.609557      8.044851 
1 1 1 8   8  19 o 14.607  6.0279 99.421    68.043  0.0000    0.0000  99.421    68.043  ?       ?      14.607  6.0279 ?              ?        
1 1 1 8   9  0  o 63.267  3.2891 955.563   99.227  955.563   99.227  0.0000    0.0000  63.267  3.2891 ?       ?      ?              ?        
1 1 1 8   9  1  o 111.068 1.7545 2944.10   92.909  2996.27   131.328 2891.82   131.460 112.054 2.4578 110.082 2.5044 1.972305       3.508927 
1 1 1 8   9  2  o 131.144 1.8758 4104.94   117.292 4053.32   164.433 4158.42   167.358 130.305 2.6463 131.983 2.6592 -1.677734      3.751579 
1 1 1 8   9  3  o 62.085  1.6304 920.985   48.192  938.642   66.695  901.694   69.713  62.711  2.2303 61.459  2.3787 1.251175       3.260775 
1 1 1 8   9  4  o 183.408 3.1848 8040.65   278.534 8040.65   278.534 0.0000    0.0000  183.408 3.1848 ?       ?      ?              ?        
1 1 1 8   9  5  o 79.984  1.6463 1527.36   62.768  1516.73   87.432  1538.66   90.166  79.699  2.3006 80.270  2.3556 -0.5711823     3.292662 
1 1 1 8   9  6  o 108.965 2.1904 2805.56   106.005 2747.19   127.746 2934.62   189.959 107.229 2.4983 110.701 3.5985 -3.472534      4.380779 
1 1 1 8   9  7  o 141.227 2.4244 4760.72   152.672 4728.11   185.259 4829.75   269.526 140.597 2.7633 141.856 3.9845 -1.259598      4.848876 
1 1 1 8   9  8  o 53.362  2.3729 703.875   55.165  630.094   98.189  737.905   66.684  51.186  4.0228 55.538  2.5180 -4.351452      4.745824 
1 1 1 8   9  9  o 26.016  3.2934 157.589   34.729  148.613   39.813  186.152   71.024  24.870  3.3572 27.161  5.6669 -2.291388      6.586701 
1 1 1 8   9  10 o 62.538  1.7567 937.601   51.956  784.955   71.984  1103.60   75.065  57.203  2.6390 67.874  2.3193 -10.67104      3.513322 
1 1 1 8   9  11 o 25.623  2.6091 157.279   31.716  139.880   42.523  179.092   47.613  24.040  3.7094 27.206  3.6701 -3.165945      5.218212 
1 1 1 8   9  12 o 41.812  2.0422 421.485   40.716  414.854   57.480  428.162   57.681  41.479  2.9061 42.145  2.8701 -0.6658516     4.084473 
1 1 1 8   9  13 o 61.417  2.1425 905.067   60.894  879.361   76.839  948.471   99.847  60.362  2.6695 62.472  3.3517 -2.109673      4.284917 
1 1 1 8   9  14 o 59.733  3.3873 874.049   96.482  874.049   96.482  0.0000    0.0000  59.733  3.3873 ?       ?      ?              ?        
1 1 1 8   9  15 o 32.561  2.7357 266.533   41.908  214.933   58.247  321.912   60.343  29.145  4.1911 35.977  3.5174 -6.831461      5.471456 
1 1 1 8   9  16 f 53.439  2.1467 715.906   54.443  789.450   76.789  641.571   77.201  56.347  2.8579 50.530  3.2040 5.816898       4.293374 
1 1 1 8   9  17 o 36.745  2.5325 356.480   44.150  371.503   60.522  339.393   64.546  37.783  3.3592 35.706  3.7909 2.076664       5.065093 
1 1 1 8   9  18 o 24.184  3.9339 220.483   57.224  60.255    83.315  363.569   78.732  14.022  6.2283 34.346  4.8072 -20.32391      7.867704 
1 1 1 8   10 0  o 206.311 4.8929 10185.29  481.364 10185.29  481.364 0.0000    0.0000  206.311 4.8929 ?       ?      ?              ?        
1 1 1 8   10 1  o 124.857 2.2210 3677.90   124.549 3591.40   151.554 3857.88   218.600 122.658 2.5911 127.055 3.6081 -4.397575      4.442091 
1 1 1 8   10 2  o 158.219 2.5115 5838.10   176.679 5595.59   212.157 6386.85   319.136 153.059 2.9068 163.378 4.0964 -10.31987      5.022936 
1 1 1 8   10 3  o 82.018  2.0425 1619.44   73.881  1640.03   89.234  1574.58   131.741 82.886  2.2577 81.151  3.4045 1.735031       4.085044 
1 1 1 8   10 4  o 133.014 2.2971 4155.10   136.573 4020.98   165.112 4445.66   243.025 129.738 2.6689 136.290 3.7394 -6.551651      4.594166 
1 1 1 8   10 5  o 72.049  1.6358 1240.06   56.162  1247.94   78.120  1231.64   80.799  72.288  2.2663 71.810  2.3596 0.4785995      3.271657 
1 1 1 8   10 6  o 26.654  2.3069 171.768   28.974  184.357   39.050  156.350   43.217  27.761  2.9499 25.547  3.5476 2.214268       4.613804 
1 1 1 8   10 7  o 107.651 1.7721 2772.23   90.909  2889.89   128.737 2655.20   128.394 109.937 2.4557 105.366 2.5554 4.570900       3.544114 
1 1 1 8   10 8  o 59.093  2.2030 828.879   57.410  859.996   104.003 815.242   68.849  59.819  3.6461 58.367  2.4737 1.451771       4.406033 
1 1 1 8   10 9  o 38.751  2.8231 388.537   43.962  415.461   51.168  312.634   85.914  41.637  2.5771 35.864  5.0237 5.772831       5.646122 
1 1 1 8   10 10 o 25.059  2.5821 153.502   29.760  123.815   41.012  186.520   43.251  22.291  4.0056 27.826  3.2596 -5.535839      5.164284 
1 1 1 8   10 11 o 46.637  1.8971 521.905   42.126  483.932   58.229  563.604   61.018  44.855  2.7223 48.419  2.6428 -3.563931      3.794141 
1 1 1 8   10 12 o 52.727  1.8897 669.579   47.416  613.474   66.271  728.423   67.870  50.448  2.7548 55.007  2.5875 -4.558815      3.779457 
1 1 1 8   10 13 o 37.414  2.4664 337.397   43.384  318.416   56.185  365.424   68.276  36.180  3.2566 38.647  3.7049 -2.466225      4.932737 
1 1 1 8   10 14 o 14.538  3.7667 46.614    34.092  49.663    45.864  42.849    50.965  14.661  5.2152 14.415  5.4363 0.2462072      7.533374 
1 1 1 8   10 15 o 10.121  3.2016 -14.6890  32.250  2.1236    44.450  -33.3765  46.863  10.860  4.6917 9.3822  4.3576 1.477482       6.403216 
1 1 1 8   10 16 o 14.833  3.7420 56.816    34.313  77.144    48.444  36.350    48.608  16.506  5.3698 13.161  5.2128 3.345583       7.483908 
1 1 1 8   10 17 f 12.595  3.6001 36.811    33.586  43.654    47.373  29.895    47.624  13.063  5.1551 12.126  5.0267 0.9369402      7.200177 
1 1 1 8   10 18 o 15.627  4.1581 91.748    46.252  38.359    66.183  142.715   64.664  12.427  5.5337 18.828  6.2078 -6.400743      8.316156 
1 1 1 8   11 0  o 57.269  3.2577 783.575   88.965  783.575   88.965  0.0000    0.0000  57.269  3.2577 ?       ?      ?              ?        
1 1 1 8   11 1  o 106.998 1.7342 2730.28   88.403  2575.23   123.012 2895.90   127.132 103.858 2.4839 110.138 2.4207 -6.280251      3.468316 
1 1 1 8   11 2  o 81.144  2.2576 1571.84   87.353  1571.84   87.353  0.0000    0.0000  81.144  2.2576 ?       ?      ?              ?        
1 1 1 8   11 3  o 107.138 2.4276 2741.10   124.022 2741.10   124.022 0.0000    0.0000  107.138 2.4276 ?       ?      ?              ?        
1 1 1 8   11 4  o 96.942  2.4360 2244.72   112.607 0.0000    0.0000  2244.72   112.607 ?       ?      96.942  2.4360 ?              ?        
1 1 1 8   11 5  o 67.632  1.6411 1092.53   52.909  1087.21   73.788  1098.16   75.907  67.464  2.2937 67.800  2.3478 -0.3356705     3.282259 
1 1 1 8   11 6  f 118.410 1.8169 3347.31   102.501 3174.04   141.980 3535.93   148.132 115.212 2.5843 121.607 2.5545 -6.394730      3.633767 
1 1 1 8   11 7  o 74.511  1.6499 1327.19   58.612  1295.84   82.091  1359.80   83.712  73.613  2.3386 75.409  2.3280 -1.795845      3.299817 
1 1 1 8   11 8  o 39.360  1.9022 371.576   35.592  335.232   49.966  409.010   50.710  37.396  2.8020 41.324  2.5734 -3.927979      3.804405 
1 1 1 8   11 9  o 72.996  3.6876 1285.39   128.360 0.0000    0.0000  1285.39   128.360 ?       ?      72.996  3.6876 ?              ?        
1 1 1 8   11 10 o 45.580  1.8616 497.518   40.385  475.491   55.092  523.102   59.374  44.498  2.5964 46.663  2.6684 -2.165218      3.723110 
1 1 1 8   11 11 o 35.156  2.1429 298.357   35.764  300.290   48.449  296.043   53.015  35.302  2.8781 35.011  3.1755 0.2905655      4.285710 
1 1 1 8   11 12 o 33.099  2.3484 267.062   36.758  276.850   49.487  255.016   54.900  33.821  3.0685 32.378  3.5559 1.443573       4.696768 
1 1 1 8   11 13 o 22.245  4.4909 137.226   48.654  100.260   91.864  151.639   57.360  20.357  7.3644 24.133  5.1418 -3.776142      8.981826 
1 1 1 8   11 14 o 22.688  3.4670 143.784   36.994  183.337   48.297  87.639    57.543  27.156  3.7297 18.220  5.8455 8.935755       6.934004 
1 1 1 8   11 15 o 16.822  3.8290 76.569    34.495  75.326    44.690  78.402    54.256  16.649  5.1259 16.995  5.6894 -0.3464661     7.657950 
1 1 1 8   11 16 o 29.360  3.3744 247.313   43.754  283.980   57.306  196.061   67.752  33.055  3.6356 25.665  5.6858 7.390568       6.748827 
1 1 1 8   11 17 o 25.091  3.5784 199.330   40.674  224.641   52.335  160.721   64.638  28.556  3.8433 21.626  6.0373 6.930401       7.156847 
1 1 1 8   11 18 o 13.008  4.0101 59.945    46.762  58.250    65.158  61.744    67.149  12.923  5.6312 13.094  5.7109 -0.1709270     8.020281 
1 1 1 8   12 0  f 34.781  3.5574 289.276   59.001  289.276   59.001  0.0000    0.0000  34.781  3.5574 ?       ?      ?              ?        
1 1 1 8   12 1  o 22.750  2.2664 123.642   24.573  117.920   34.318  129.662   35.202  22.210  3.2404 23.291  3.1696 -1.080887      4.532823 
1 1 1 8   12 2  o 57.252  1.6086 781.742   43.868  765.200   60.393  800.217   63.826  56.613  2.2371 57.891  2.3121 -1.278164      3.217204 
1 1 1 8   12 3  o 97.937  1.6959 2287.31   79.137  2185.57   109.470 2398.69   114.535 95.659  2.3999 100.215 2.3967 -4.555656      3.391717 
1 1 1 8   12 4  o 148.213 1.9974 5248.68   141.122 5104.86   196.680 5401.29   202.606 146.122 2.8227 150.304 2.8268 -4.182144      3.994821 
1 1 1 8   12 5  o 59.284  1.6409 838.550   46.338  813.388   63.778  866.686   67.440  58.345  2.2924 60.223  2.3484 -1.877995      3.281789 
1 1 1 8   12 6  o 45.605  1.7322 497.721   37.632  505.640   52.311  489.228   54.176  45.985  2.3856 45.226  2.5121 0.7595253      3.464356 
1 1 1 8   12 7  o 112.259 1.7890 3016.28   95.760  2979.24   134.357 3054.52   136.519 111.559 2.5256 112.958 2.5345 -1.399094      3.578074 
1 1 1 8   12 8  o 36.183  1.9642 314.082   33.883  321.055   47.885  307.090   47.952  36.587  2.7446 35.778  2.8107 0.8096962      3.928475 
1 1 1 8   12 9  o 51.763  2.2596 603.723   51.299  546.688   60.353  752.187   97.374  47.721  2.6522 55.806  3.6592 -8.084152      4.519260 
1 1 1 8   12 10 o 74.148  1.7437 1318.17   61.582  1233.96   85.406  1409.36   88.878  71.678  2.4987 76.618  2.4327 -4.939468      3.487333 
1 1 1 8   12 11 f 30.388  2.3389 221.230   33.714  197.339   45.109  251.461   50.743  28.549  3.3136 32.228  3.3018 -3.679642      4.677815 
1 1 1 8   12 12 o 51.153  1.9282 630.230   46.885  563.339   64.508  705.132   68.261  48.266  2.8028 54.041  2.6489 -5.774231      3.856480 
1 1 1 8   12 13 o 12.609  3.8939 -2.0274   43.484  -78.1176  86.683  23.560    50.266  12.206  5.7512 13.012  5.2510 -0.8059502     7.787773 
1 1 1 8   12 14 o 42.620  3.3297 450.159   67.669  0.0000    0.0000  450.159   67.669  ?       ?      42.620  3.3297 ?              ?        
1 1 1 8   12 15 o 11.472  3.3782 9.6138    32.931  38.517    43.077  -31.0281  51.081  13.112  4.9852 9.8308  4.5602 3.281668       6.756307 
1 1 1 8   12 16 o 20.085  3.6305 125.125   36.658  160.952   49.106  80.029    55.093  23.922  4.4691 16.247  5.7227 7.675333       7.260996 
1 1 1 8   12 17 o 34.606  2.4747 329.430   40.340  380.290   56.979  278.314   57.122  37.702  3.1693 31.510  3.8016 6.192274       4.949443 
1 1 1 8   13 0  o 116.993 2.5702 3258.04   142.303 3863.79   208.969 2734.22   194.322 127.102 3.4479 106.883 3.8127 20.21823       5.140447 
1 1 1 8   13 1  o 82.199  1.6203 1612.95   63.501  1588.49   88.903  1638.42   90.733  81.564  2.2858 82.835  2.2970 -1.271408      3.240570 
1 1 1 8   13 2  o 132.772 1.8857 4211.63   119.377 4170.44   167.285 4254.37   170.406 132.112 2.6554 133.432 2.6782 -1.320236      3.771478 
1 1 1 8   13 3  o 89.704  2.3056 1922.14   98.624  1922.14   98.624  0.0000    0.0000  89.704  2.3056 ?       ?      ?              ?        
1 1 1 8   13 4  o 73.607  2.2479 1294.44   78.900  1294.44   78.900  0.0000    0.0000  73.607  2.2479 ?       ?      ?              ?        
1 1 1 8   13 5  o 53.530  1.6779 683.601   42.731  664.703   58.160  705.768   62.989  52.731  2.3130 54.328  2.4314 -1.597000      3.355854 
1 1 1 8   13 6  o 86.841  1.6677 1803.67   69.045  1788.66   96.520  1819.40   98.810  86.473  2.3407 87.208  2.3761 -0.7354889     3.335396 
1 1 1 8   13 7  o 78.329  1.6711 1468.14   62.400  1441.30   86.943  1496.64   89.610  77.594  2.3498 79.065  2.3768 -1.471931      3.342243 
1 1 1 8   13 8  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 8   13 9  o 56.180  3.8805 764.874   103.958 0.0000    0.0000  764.874   103.958 ?       ?      56.180  3.8805 ?              ?        
1 1 1 8   13 10 o 32.362  2.1554 252.100   33.216  235.183   45.825  270.830   48.216  31.217  3.0784 33.507  3.0177 -2.290247      4.310812 
1 1 1 8   13 11 o 32.221  2.2433 251.128   34.075  203.410   46.891  304.525   49.603  28.945  3.3974 35.497  2.9304 -6.552736      4.486598 
1 1 1 8   13 12 o 21.866  3.2196 123.602   32.269  129.209   43.116  116.461   48.655  22.552  4.1627 21.180  4.9127 1.371960       6.439198 
1 1 1 8   13 13 o 33.202  4.0402 297.282   56.425  275.134   101.801 307.103   67.790  31.343  6.9893 35.061  4.0547 -3.717941      8.080315 
1 1 1 8   13 14 o 24.542  3.2000 159.475   36.315  175.563   49.795  141.198   53.075  26.282  3.9732 22.802  5.0174 3.480452       6.400068 
1 1 1 8   13 15 o 38.180  2.3580 369.764   42.833  342.312   58.393  401.740   63.022  36.648  3.3414 39.712  3.3280 -3.064205      4.716031 
1 1 1 8   13 16 o 13.978  3.6325 55.832    32.189  68.530    45.389  42.984    45.657  15.034  5.2004 12.921  5.0730 2.112280       7.264929 
1 1 1 8   13 17 o 20.679  3.5119 141.521   34.242  149.704   46.967  132.238   50.028  21.729  4.6719 19.629  5.2448 2.099184       7.023828 
1 1 1 8   14 0  o 37.922  2.6991 359.685   46.246  474.540   64.085  234.887   66.802  44.552  3.0165 31.293  4.4767 13.25899       5.398215 
1 1 1 8   14 1  o 88.365  2.3084 1864.95   97.268  1864.95   97.268  0.0000    0.0000  88.365  2.3084 ?       ?      ?              ?        
1 1 1 8   14 2  o 66.568  2.2046 1058.40   69.979  1058.40   69.979  0.0000    0.0000  66.568  2.2046 ?       ?      ?              ?        
1 1 1 8   14 3  o 51.157  1.6558 622.877   40.249  597.347   54.263  654.102   60.011  50.000  2.2759 52.315  2.4056 -2.314800      3.311601 
1 1 1 8   14 4  o 58.702  1.6363 824.773   45.671  838.742   62.583  808.857   66.802  59.240  2.2154 58.163  2.4086 1.077629       3.272509 
1 1 1 8   14 5  o 73.730  1.6476 1298.14   57.842  1264.14   79.306  1336.78   84.549  72.704  2.2875 74.756  2.3718 -2.051353      3.295185 
1 1 1 8   14 6  o 46.453  1.7423 518.040   38.493  547.019   53.621  487.226   55.293  47.806  2.3522 45.101  2.5710 2.705360       3.484685 
1 1 1 8   14 7  o 78.109  1.6875 1460.20   62.814  1418.55   87.028  1505.50   90.755  76.949  2.3718 79.268  2.4010 -2.318573      3.374924 
1 1 1 8   14 8  o 30.089  2.2387 221.999   31.373  272.050   43.940  169.948   44.810  33.650  2.7384 26.528  3.5424 7.122047       4.477400 
1 1 1 8   14 9  o 22.168  3.7490 139.232   36.343  157.454   41.526  79.601    75.118  25.518  3.4126 18.817  6.6764 6.701433       7.498040 
1 1 1 8   14 10 o 82.682  2.4816 1644.46   97.844  1644.46   97.844  0.0000    0.0000  82.682  2.4816 ?       ?      ?              ?        
1 1 1 8   14 11 o 43.627  1.9709 461.244   40.906  481.825   56.847  439.143   58.908  44.664  2.6691 42.590  2.9006 2.073647       3.941780 
1 1 1 8   14 12 o 50.502  1.9839 618.373   47.716  581.337   65.701  659.711   69.412  48.902  2.8175 52.102  2.7938 -3.200607      3.967819 
1 1 1 8   14 13 o 59.030  2.8691 904.332   75.920  787.583   126.035 970.818   95.111  55.336  4.7765 62.725  3.1799 -7.389233      5.738127 
1 1 1 8   14 14 o 14.795  3.5725 57.082    31.963  77.423    41.317  26.764    50.442  16.792  4.8734 12.798  5.2249 3.993763       7.144902 
1 1 1 8   14 15 o 11.439  3.3603 17.114    31.562  38.723    42.336  -9.9248   47.357  12.757  4.9193 10.121  4.5791 2.635486       6.720632 
1 1 1 8   14 16 o 20.241  3.4806 128.436   33.842  157.544   47.996  99.654    47.726  23.013  4.5350 17.468  5.2812 5.544617       6.961154 
1 1 1 8   14 17 f 15.846  3.3057 83.850    31.295  29.843    43.291  142.964   45.292  10.901  4.6688 20.790  4.6812 -9.888949      6.611461 
1 1 1 8   15 0  o 131.501 2.6559 4141.65   166.500 4020.25   232.692 4269.01   238.343 129.525 3.7674 133.477 3.7447 -3.951233      5.311887 
1 1 1 8   15 1  o 38.046  1.7166 345.859   31.127  344.105   43.263  347.742   44.819  37.948  2.3908 38.145  2.4640 -0.1973763     3.433256 
1 1 1 8   15 2  f 101.990 1.7132 2483.56   83.270  2399.84   115.364 2574.62   120.315 100.198 2.4145 103.781 2.4312 -3.582710      3.426450 
1 1 1 8   15 3  o 66.940  2.2099 1070.99   70.541  1070.99   70.541  0.0000    0.0000  66.940  2.2099 ?       ?      ?              ?        
1 1 1 8   15 4  f 49.339  1.6968 580.125   39.764  558.598   53.520  606.649   59.409  48.327  2.3225 50.351  2.4743 -2.024918      3.393553 
1 1 1 8   15 5  o 67.943  1.6427 1106.03   53.147  1134.90   73.864  1075.03   76.529  68.871  2.2491 67.015  2.3948 1.856827       3.285396 
1 1 1 8   15 6  o 57.411  1.6635 787.729   45.461  761.620   62.125  817.825   66.700  56.394  2.3102 58.428  2.3940 -2.034237      3.326924 
1 1 1 8   15 7  o 55.918  1.9982 753.804   51.105  760.053   63.969  742.779   84.966  56.303  2.3826 55.533  3.2086 0.7694206      3.996474 
1 1 1 8   15 8  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 8   15 9  o 73.239  3.9271 1305.64   137.150 0.0000    0.0000  1305.64   137.150 ?       ?      73.239  3.9271 ?              ?        
1 1 1 8   15 10 f 27.947  2.3610 190.396   31.324  200.086   43.072  179.518   45.636  28.734  3.1435 27.161  3.5236 1.573135       4.722046 
1 1 1 8   15 11 o 35.903  2.1461 312.282   36.671  293.447   50.034  334.144   53.904  34.741  3.0203 37.065  3.0498 -2.323784      4.292269 
1 1 1 8   15 12 o 31.933  2.4078 251.127   36.623  244.608   50.384  258.429   53.326  31.511  3.3532 32.356  3.4562 -0.8454857     4.815555 
1 1 1 8   15 13 o 52.578  4.5652 716.295   114.459 716.295   114.459 0.0000    0.0000  52.578  4.5652 ?       ?      ?              ?        
1 1 1 8   15 14 o 30.242  2.6484 234.277   38.013  211.496   50.946  262.886   57.094  28.605  3.7349 31.878  3.7559 -3.272583      5.296826 
1 1 1 8   15 15 o 19.352  3.5639 115.141   33.865  136.277   46.238  90.685    49.738  21.672  4.6156 17.032  5.4315 4.640295       7.127780 
1 1 1 8   15 16 o 26.340  3.9533 199.802   49.653  0.0000    0.0000  199.802   49.653  ?       ?      26.340  3.9533 ?              ?        
1 1 1 8   16 0  o 64.588  2.2805 997.168   69.519  814.924   95.573  1201.94   101.308 58.313  3.4371 70.862  2.9981 -12.54914      4.560912 
1 1 1 8   16 1  o 36.846  1.7728 323.573   30.937  274.232   42.469  379.355   45.156  33.858  2.6304 39.834  2.3773 -5.976276      3.545516 
1 1 1 8   16 2  o 125.983 1.8499 3798.86   111.105 3884.12   156.895 3713.11   157.358 127.407 2.5825 124.559 2.6493 2.848000       3.699736 
1 1 1 8   16 3  f 40.714  1.7567 391.775   33.852  357.692   44.663  437.787   51.895  38.663  2.4226 42.765  2.5448 -4.102306      3.513484 
1 1 1 8   16 4  o 81.645  1.6554 1592.34   64.349  1541.97   88.081  1649.99   94.236  80.269  2.3012 83.022  2.3804 -2.752876      3.310856 
1 1 1 8   16 5  o 63.911  1.6345 977.570   49.746  966.358   68.428  990.137   72.446  63.529  2.2588 64.293  2.3630 -0.7640114     3.268965 
1 1 1 8   16 6  o 11.792  3.0681 25.234    22.224  18.553    28.175  36.235    36.155  10.526  4.0245 13.059  4.6320 -2.532536      6.136172 
1 1 1 8   16 7  o 70.500  2.4344 1199.42   81.246  1213.54   122.787 1188.42   108.360 70.814  3.6362 70.185  3.2378 0.6292801      4.868789 
1 1 1 8   16 8  o 67.722  1.7352 1102.58   56.006  1134.84   78.874  1069.77   79.539  68.731  2.4066 66.712  2.5003 2.019630       3.470329 
1 1 1 8   16 9  o 39.028  3.4904 418.166   53.640  467.540   64.012  301.753   98.290  43.964  3.0534 34.091  6.2775 9.872292       6.980709 
1 1 1 8   16 10 f 56.812  1.8252 781.143   49.346  818.406   68.844  741.768   70.769  58.236  2.4791 55.387  2.6795 2.849411       3.650396 
1 1 1 8   16 11 o 23.334  3.0462 144.281   32.212  184.891   44.010  97.426    47.274  27.443  3.3631 19.226  5.0801 8.217411       6.092471 
1 1 1 8   16 12 o 31.574  2.4308 247.991   36.508  250.620   50.089  245.012   53.324  31.803  3.3029 31.346  3.5674 0.4563713      4.861657 
1 1 1 8   16 13 o 39.668  2.2374 387.201   41.915  327.063   55.406  467.672   64.092  36.097  3.2188 43.238  3.1085 -7.140522      4.474791 
1 1 1 8   16 14 o 35.218  2.4563 326.296   40.543  365.961   55.263  280.066   59.661  37.892  3.0585 32.544  3.8445 5.347527       4.912659 
1 1 1 8   16 15 o 11.575  3.3799 27.244    30.980  44.349    43.525  9.6811    44.105  12.710  4.9636 10.440  4.5888 2.270342       6.759793 
1 1 1 8   16 16 o 11.046  3.2493 29.906    29.474  7.0755    42.584  50.901    40.835  9.6538  4.3572 12.439  4.8216 -2.784749      6.498647 
1 1 1 8   17 0  o 96.037  2.3600 2211.28   108.049 2142.01   151.122 2283.72   154.544 94.497  3.3537 97.578  3.3214 -3.081253      4.720081 
1 1 1 8   17 1  o 100.191 2.3824 2401.45   113.821 2401.45   113.821 0.0000    0.0000  100.191 2.3824 ?       ?      ?              ?        
1 1 1 8   17 2  f 50.286  1.6473 607.528   39.298  635.496   53.733  575.365   57.623  51.546  2.1861 49.026  2.4648 2.520210       3.294599 
1 1 1 8   17 3  o 55.674  2.2104 741.720   58.681  741.720   58.681  0.0000    0.0000  55.674  2.2104 ?       ?      ?              ?        
1 1 1 8   17 4  o 44.499  1.7454 475.140   36.768  479.324   49.256  469.874   55.257  44.735  2.3090 44.263  2.6180 0.4720116      3.490771 
1 1 1 8   17 5  o 52.132  2.3315 651.454   57.959  651.454   57.959  0.0000    0.0000  52.132  2.3315 ?       ?      ?              ?        
1 1 1 8   17 6  o 28.037  2.1945 187.539   29.124  158.742   39.235  222.876   43.463  25.654  3.2072 30.420  2.9962 -4.765976      4.389054 
1 1 1 8   17 7  o 33.268  3.2106 268.568   48.577  278.612   82.685  263.274   60.028  33.614  5.1585 32.922  3.8237 0.6922340      6.421148 
1 1 1 8   17 8  o 44.826  1.8804 484.030   40.178  478.776   55.927  489.633   57.756  44.580  2.6309 45.072  2.6872 -0.4926071     3.760706 
1 1 1 8   17 9  o 38.072  3.2384 365.349   52.378  373.840   61.966  344.101   98.023  39.200  3.3150 36.944  5.5642 2.255974       6.476827 
1 1 1 8   17 10 o 44.751  1.9749 487.411   42.050  517.007   58.964  456.782   59.985  46.169  2.6783 43.333  2.9030 2.836586       3.949724 
1 1 1 8   17 11 o 26.809  2.6411 178.228   33.530  151.399   45.890  208.954   49.111  24.599  3.9123 29.020  3.5490 -4.421169      5.282125 
1 1 1 8   17 12 o 33.120  2.4310 270.566   38.007  225.595   50.406  329.829   57.864  29.940  3.5306 36.301  3.3428 -6.360912      4.862079 
1 1 1 8   17 13 o 15.207  3.6091 64.201    31.699  79.131    42.554  45.589    47.512  16.691  4.9736 13.724  5.2312 2.966760       7.218154 
1 1 1 8   17 14 o 12.832  3.3232 35.805    30.544  78.147    42.443  -9.6796   43.989  16.051  5.0042 9.6121  4.3740 6.439018       6.646373 
1 1 1 8   17 15 o 12.124  3.2705 31.431    29.927  80.053    43.510  -12.2223  41.227  15.390  5.0931 8.8570  4.1044 6.532963       6.541051 
1 1 1 8   18 0  o 25.228  2.9677 156.863   33.817  105.401   46.211  216.196   49.620  20.464  4.8158 29.991  3.4696 -9.526928      5.935477 
1 1 1 8   18 1  o 30.285  1.9303 221.010   27.728  236.290   38.233  204.054   40.274  31.406  2.5530 29.165  2.8959 2.240732       3.860541 
1 1 1 8   18 2  o 30.347  1.9744 223.307   28.187  238.911   37.774  203.701   42.342  31.574  2.5089 29.119  3.0493 2.454733       3.948766 
1 1 1 8   18 3  o 75.940  2.2537 1381.34   81.612  1381.34   81.612  0.0000    0.0000  75.940  2.2537 ?       ?      ?              ?        
1 1 1 8   18 4  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 8   18 5  o 42.383  1.8766 429.189   37.578  413.831   49.506  450.068   57.722  41.513  2.5009 43.253  2.7986 -1.740479      3.753241 
1 1 1 8   18 6  o 92.578  1.7300 2055.71   76.306  1971.21   105.275 2149.23   110.759 90.580  2.4373 94.576  2.4559 -3.996315      3.460065 
1 1 1 8   18 7  o 55.342  2.6455 750.204   68.553  718.440   106.246 772.862   89.731  54.215  4.1097 56.469  3.3324 -2.254070      5.290986 
1 1 1 8   18 8  o 47.204  1.8995 539.571   42.613  559.940   58.641  516.781   62.028  48.180  2.5525 46.228  2.8139 1.951687       3.799057 
1 1 1 8   18 9  o 22.802  4.2024 146.481   44.412  162.484   51.000  96.270    90.340  25.600  4.1778 20.003  7.2929 5.597757       8.404739 
1 1 1 8   18 10 o 41.665  2.1269 429.430   41.779  468.750   56.888  383.392   61.556  43.856  2.7202 39.473  3.2703 4.383732       4.253783 
1 1 1 8   18 11 o 16.508  3.5570 73.873    31.802  94.220    42.116  46.882    48.507  18.708  4.7210 14.309  5.3219 4.398593       7.114085 
1 1 1 8   18 12 o 24.005  2.9949 154.392   32.959  163.404   43.888  142.734   49.914  25.256  3.6442 22.753  4.7536 2.502356       5.989774 
1 1 1 8   18 13 o 13.442  3.6673 45.895    33.411  39.380    48.434  51.810    46.150  13.013  5.1880 13.870  5.1846 -0.8566389     7.334529 
1 1 1 8   18 14 o 20.524  3.3270 129.013   31.866  125.355   45.697  132.476   44.458  20.102  4.8278 20.945  4.5790 -0.8427868     6.653988 
1 1 1 8   18 15 o 9.3518  2.9435 -2.6276   27.983  36.713    41.127  -36.5392  38.184  11.304  4.6773 7.4000  3.5749 3.903749       5.887027 
1 1 1 8   19 0  f 69.238  2.2387 1151.54   73.662  1285.37   106.078 1026.91   102.369 73.141  3.0415 65.334  3.2859 7.807663       4.477423 
1 1 1 8   19 1  o 80.295  1.6303 1543.71   62.397  1514.42   86.811  1575.01   89.747  79.510  2.2897 81.079  2.3213 -1.569435      3.260502 
1 1 1 8   19 2  f 44.613  1.6962 479.391   35.819  497.754   48.389  457.133   53.273  45.580  2.2263 43.646  2.5596 1.933544       3.392380 
1 1 1 8   19 3  o 60.039  2.2141 864.023   63.390  864.023   63.390  0.0000    0.0000  60.039  2.2141 ?       ?      ?              ?        
1 1 1 8   19 4  o 36.269  1.9412 320.482   32.759  337.223   42.614  296.295   51.220  37.481  2.3843 35.056  3.0640 2.424938       3.882379 
1 1 1 8   19 5  o 49.431  1.7832 590.686   41.588  612.381   55.561  563.043   62.715  50.502  2.3072 48.359  2.7196 2.142982       3.566437 
1 1 1 8   19 6  o 16.862  3.1573 76.578    26.858  97.957    33.903  40.544    44.014  19.754  3.7359 13.969  5.0908 5.785608       6.314511 
1 1 1 8   19 7  o 39.933  3.1385 379.534   57.653  447.701   97.978  343.429   71.305  42.448  4.8405 37.419  3.9962 5.028599       6.276939 
1 1 1 8   19 8  f 49.400  2.5270 590.138   59.526  590.138   59.526  0.0000    0.0000  49.400  2.5270 ?       ?      ?              ?        
1 1 1 8   19 9  o 52.045  2.8618 632.217   66.280  561.517   78.817  802.958   122.485 47.714  3.4641 56.376  4.5562 -8.661819      5.723588 
1 1 1 8   19 10 o 57.913  2.1203 822.447   58.092  861.781   88.648  792.844   76.906  59.021  3.1498 56.805  2.8392 2.216507       4.240545 
1 1 1 8   19 11 o 22.814  3.1588 139.384   32.939  132.535   43.869  148.235   49.872  22.259  4.2886 23.369  4.6390 -1.110096      6.317619 
1 1 1 8   19 12 o 33.773  2.4243 296.659   38.593  311.422   51.831  278.290   57.815  34.954  3.1096 32.592  3.7200 2.362324       4.848554 
1 1 1 8   19 13 o 15.122  3.5224 62.453    31.834  113.085   48.860  25.107    41.963  18.907  5.2386 11.336  4.7104 7.571127       7.044895 
1 1 1 8   19 14 o 10.604  3.0959 21.218    27.462  -9.8893   40.491  47.714    37.370  8.8127  4.0781 12.396  4.6591 -3.582932      6.191772 
1 1 1 8   20 0  o 31.960  2.5968 245.247   39.113  301.921   57.778  197.303   53.142  35.375  3.4252 28.546  3.9040 6.828529       5.193563 
1 1 1 8   20 1  o 44.356  2.3207 471.834   49.086  471.834   49.086  0.0000    0.0000  44.356  2.3207 ?       ?      ?              ?        
1 1 1 8   20 2  o 31.372  2.5663 236.460   38.392  236.460   38.392  0.0000    0.0000  31.372  2.5663 ?       ?      ?              ?        
1 1 1 8   20 3  o 44.372  2.3318 472.640   49.337  472.640   49.337  0.0000    0.0000  44.372  2.3318 ?       ?      ?              ?        
1 1 1 8   20 4  o 87.131  1.7258 1808.92   71.386  1634.91   95.855  2025.61   106.965 82.468  2.4375 91.793  2.4437 -9.324791      3.451558 
1 1 1 8   20 5  o 61.806  1.9851 907.426   57.619  1004.64   91.363  843.225   74.246  64.465  2.9721 59.147  2.6324 5.317875       3.970262 
1 1 1 8   20 6  o 50.812  2.0781 615.296   49.924  733.418   76.086  525.994   66.156  55.036  2.8992 46.589  2.9779 8.447563       4.156103 
1 1 1 8   20 7  o 26.490  3.7310 223.059   48.838  36.458    80.275  332.709   61.536  16.132  6.5892 36.848  3.5021 -20.71665      7.462077 
1 1 1 8   20 8  o 15.134  3.2040 58.612    27.869  89.010    36.418  15.652    43.293  18.518  4.2183 11.751  4.8238 6.767902       6.408098 
1 1 1 8   20 9  o 21.974  4.3398 137.049   40.868  141.232   44.932  117.016   98.339  23.301  4.1983 20.648  7.5966 2.653048       8.679525 
1 1 1 8   20 10 o 23.629  3.0397 150.816   32.576  169.882   43.120  125.465   49.721  25.934  3.4868 21.324  4.9800 4.610008       6.079353 
1 1 1 8   20 11 o 29.959  2.6138 234.818   37.037  252.248   50.790  215.022   54.127  31.348  3.3977 28.571  3.9728 2.776308       5.227615 
1 1 1 8   20 12 o 26.346  3.1459 191.071   38.144  164.695   48.787  232.547   61.178  23.995  4.4269 28.696  4.4709 -4.700800      6.291741 
1 1 1 8   20 13 o 18.865  3.3552 114.766   31.230  81.238    44.371  147.681   43.964  15.539  5.1433 22.191  4.3100 -6.652260      6.710360 
1 1 1 8   21 0  o 51.600  3.1716 642.534   78.040  0.0000    0.0000  642.534   78.040  ?       ?      51.600  3.1716 ?              ?        
1 1 1 8   21 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 8   21 2  o 48.886  2.1324 586.267   46.967  546.915   79.379  607.465   58.259  47.498  3.5047 50.274  2.4302 -2.775871      4.264837 
1 1 1 8   21 3  o 41.627  2.3388 435.642   43.426  371.111   72.754  471.358   54.125  39.008  3.9113 44.245  2.5654 -5.237423      4.677570 
1 1 1 8   21 4  f 55.470  2.2816 765.488   56.633  687.979   95.891  807.005   70.180  53.078  3.7887 57.863  2.5435 -4.785679      4.563243 
1 1 1 8   21 5  o 104.942 3.7043 2696.50   185.372 2696.50   185.372 0.0000    0.0000  104.942 3.7043 ?       ?      ?              ?        
1 1 1 8   21 6  o 43.127  2.6980 470.309   51.474  424.992   88.970  493.109   63.109  41.234  4.5249 45.020  2.9397 -3.786201      5.395978 
1 1 1 8   21 7  o 25.936  3.9457 188.882   48.078  121.260   73.958  238.376   63.272  21.076  6.6115 30.796  4.3085 -9.720909      7.891496 
1 1 1 8   21 8  o 16.129  3.4161 70.316    28.534  80.303    35.922  53.242    46.970  17.430  4.3389 14.829  5.2775 2.601207       6.832138 
1 1 1 8   21 9  o 21.646  4.8084 126.822   47.941  115.179   53.880  171.075   105.042 20.205  5.4618 23.086  7.9154 -2.880650      9.616883 
1 1 1 8   21 10 o 23.445  3.1162 151.721   33.617  180.223   46.446  120.362   48.719  26.367  3.6940 20.523  5.0197 5.844402       6.232404 
1 1 1 8   21 11 o 46.422  2.8591 550.325   63.291  0.0000    0.0000  550.325   63.291  ?       ?      46.422  2.8591 ?              ?        
1 1 1 8   21 12 o 13.467  4.0026 52.507    43.680  22.443    81.557  64.598    51.723  12.790  5.8710 14.143  5.4420 -1.353773      8.005283 
1 1 1 8   21 13 o 13.342  3.6896 67.014    35.522  28.898    75.826  77.731    40.207  11.865  5.5215 14.819  4.8955 -2.953667      7.379205 
1 1 1 8   22 0  o 53.384  2.2949 689.132   58.146  782.023   83.861  603.127   80.693  56.882  3.0917 49.886  3.3922 6.996822       4.589731 
1 1 1 8   22 1  o 20.924  2.7055 114.416   25.516  152.123   34.936  71.308    37.355  25.096  2.9193 16.752  4.5559 8.344526       5.410941 
1 1 1 8   22 2  o 56.342  2.2891 763.480   61.500  763.480   61.500  0.0000    0.0000  56.342  2.2891 ?       ?      ?              ?        
1 1 1 8   22 3  o 36.061  1.9004 313.322   32.583  302.956   44.131  325.746   48.312  35.421  2.6128 36.702  2.7604 -1.281235      3.800889 
1 1 1 8   22 4  o 26.187  2.3496 168.796   29.049  181.081   39.416  154.191   42.977  27.290  3.0288 25.084  3.5930 2.206522       4.699292 
1 1 1 8   22 5  o 47.842  1.8813 559.927   42.390  588.931   56.661  523.056   63.885  49.336  2.4084 46.347  2.8907 2.989681       3.762518 
1 1 1 8   22 6  o 19.559  3.3499 97.641    30.544  81.221    39.252  122.845   48.630  17.566  4.6231 21.553  4.8491 -3.986792      6.699791 
1 1 1 8   22 7  o 23.940  4.1865 151.259   49.641  245.062   77.263  85.317    64.780  29.962  5.6141 17.919  6.2119 12.04315       8.372926 
1 1 1 8   22 8  o 21.215  3.0643 134.386   30.391  185.486   39.404  59.355    47.747  27.287  3.0283 15.142  5.3282 12.14550       6.128616 
1 1 1 8   22 9  o 28.942  4.0255 286.899   49.268  346.297   58.888  148.321   89.948  36.815  3.3545 21.069  7.3188 15.74605       8.050961 
1 1 1 8   22 10 o 24.862  7.0397 218.718   87.237  0.0000    0.0000  218.718   87.237  ?       ?      24.862  7.0397 ?              ?        
1 1 1 8   22 11 o 10.328  3.1121 15.671    27.058  24.341    39.071  7.6800    37.507  10.940  4.5454 9.7153  4.2520 1.224494       6.224132 
1 1 1 8   22 12 o 16.201  3.7816 108.130   42.632  17.707    76.301  149.173   51.405  11.713  5.4798 20.689  5.2129 -8.975711      7.563195 
1 1 1 8   23 0  o 25.033  3.1698 169.343   35.347  84.924    51.236  246.011   48.827  18.238  5.4626 31.828  3.2171 -13.59032      6.339541 
1 1 1 8   23 1  o 19.921  2.7400 104.187   25.067  140.960   34.449  62.806    36.544  24.106  2.9970 15.736  4.5879 8.369192       5.480011 
1 1 1 8   23 2  o 23.952  2.4315 140.783   27.614  157.189   38.981  124.257   39.124  25.395  3.2190 22.509  3.6450 2.885593       4.862972 
1 1 1 8   23 3  o 32.784  1.9930 260.997   31.048  258.289   42.089  264.231   45.984  32.622  2.7057 32.946  2.9270 -0.3237114     3.985987 
1 1 1 8   23 4  o 25.470  2.6510 170.146   29.678  218.437   40.641  114.973   43.440  29.925  2.8481 21.015  4.4722 8.909225       5.302075 
1 1 1 8   23 5  f 10.738  3.0336 15.061    24.541  30.783    31.185  -10.5111  39.772  11.838  4.2895 9.6377  4.2908 2.200218       6.067222 
1 1 1 8   23 6  o 26.751  3.7148 176.572   38.357  164.520   42.911  224.481   85.555  25.624  3.5118 27.878  6.5473 -2.253918      7.429700 
1 1 1 8   23 7  o 44.313  2.8571 507.078   59.735  510.085   91.187  504.817   79.062  44.174  4.3290 44.451  3.7299 -0.2774429     5.714221 
1 1 1 8   23 8  o 15.023  3.5630 62.885    30.065  66.382    39.722  58.194    46.002  15.382  4.8485 14.663  5.2223 0.7187529      7.126047 
1 1 1 8   23 9  o 32.277  3.6707 297.195   51.031  280.940   61.486  333.177   91.481  32.189  4.0058 32.366  6.1521 -0.1777496     7.341371 
1 1 1 8   23 10 o 11.762  3.2713 34.685    27.305  46.356    38.398  22.746    38.836  12.697  4.7325 10.826  4.5178 1.871031       6.542685 
1 1 1 8   23 11 f 15.971  3.3508 87.433    28.492  65.199    42.814  105.108   38.173  13.754  5.0196 18.188  4.4401 -4.434351      6.701577 
1 1 1 8   24 0  o 42.221  2.4268 430.924   48.858  430.924   48.858  0.0000    0.0000  42.221  2.4268 ?       ?      ?              ?        
1 1 1 8   24 1  o 31.291  3.0876 258.436   37.360  269.066   43.155  226.645   74.635  33.277  2.7196 29.305  5.5440 3.971809       6.175126 
1 1 1 8   24 2  f 51.033  2.0241 632.792   47.373  625.306   59.250  646.057   78.872  50.775  2.4471 51.291  3.2248 -0.5159836     4.048158 
1 1 1 8   24 3  o 8.8240  2.7566 -8.5089   23.202  4.9443    29.620  -29.8732  37.326  9.3142  3.9199 8.3337  3.8767 0.9804392      5.513114 
1 1 1 8   24 4  o 27.051  2.6198 182.219   32.627  178.130   40.969  189.309   53.948  26.810  3.2046 27.292  4.1453 -0.4821644     5.239541 
1 1 1 8   24 5  o 20.667  2.9526 143.219   31.249  209.399   38.266  10.739    54.141  29.133  2.7546 12.202  5.2234 16.93024       5.905260 
1 1 1 8   24 6  o 13.719  3.1912 49.059    28.382  77.830    34.508  -11.1017  49.900  16.910  4.2767 10.529  4.7375 6.381152       6.382370 
1 1 1 8   24 7  o 17.124  4.2600 85.176    42.004  105.075   69.184  73.559    52.862  18.292  6.4151 15.956  5.6069 2.335810       8.520020 
1 1 1 8   24 8  o 19.748  3.5207 118.134   32.798  122.172   42.057  111.868   52.396  20.653  4.4048 18.844  5.4936 1.809629       7.041401 
1 1 1 8   24 9  o 32.045  4.0261 290.755   61.521  290.755   61.521  0.0000    0.0000  32.045  4.0261 ?       ?      ?              ?        
1 1 1 8   24 10 o 9.7290  3.0489 10.702    28.033  16.970    36.176  1.2809    44.352  9.8717  4.2488 9.5863  4.3738 0.2853298      6.097710 
1 1 1 8   25 0  o 51.849  3.2170 662.257   79.537  662.257   79.537  0.0000    0.0000  51.849  3.2170 ?       ?      ?              ?        
1 1 1 8   25 1  o 23.992  2.3007 142.418   26.138  121.780   36.387  164.424   37.573  22.142  3.4462 25.841  3.0491 -3.699215      4.601483 
1 1 1 8   25 2  o 24.400  2.3193 147.996   26.970  149.015   37.615  146.918   38.691  24.504  3.2191 24.295  3.3398 0.2094040      4.638604 
1 1 1 8   25 3  o 17.813  2.9748 84.497    24.878  90.408    35.592  78.849    34.788  18.451  4.1463 17.175  4.2667 1.275961       5.949511 
1 1 1 8   25 4  o 25.580  2.4102 165.248   29.209  141.709   40.352  191.157   42.335  23.590  3.5871 27.570  3.2202 -3.979351      4.820470 
1 1 1 8   25 5  o 16.762  3.1181 79.886    25.970  98.184    34.696  56.575    39.162  19.099  3.9404 14.426  4.8336 4.673629       6.236262 
1 1 1 8   25 6  o 15.017  3.2439 64.864    27.234  88.492    36.419  34.890    41.019  17.706  4.3457 12.327  4.8174 5.379451       6.487822 
1 1 1 8   25 7  o 20.528  3.9942 139.591   38.113  128.514   77.559  143.118   43.761  18.647  6.7636 22.410  4.2506 -3.763376      7.988338 
1 1 1 8   25 8  o 10.815  3.1134 24.715    25.840  39.381    36.427  9.8592    36.660  11.920  4.5717 9.7089  4.2276 2.211313       6.226755 
1 1 1 8   25 9  o 15.437  3.5869 88.378    34.762  121.714   45.285  40.553    54.239  18.890  4.9629 11.985  5.1802 6.905179       7.173898 
1 1 1 8   26 0  o 18.305  3.5914 93.237    32.876  107.538   44.130  75.399    49.284  19.920  4.7185 16.690  5.4155 3.230139       7.182754 
1 1 1 8   26 1  o 18.077  3.3124 81.917    27.175  114.109   49.258  67.832    32.582  20.255  5.1024 15.898  4.2255 4.357397       6.624876 
1 1 1 8   26 2  o 9.8740  2.7907 15.208    20.090  21.856    27.250  7.2940    29.733  10.395  3.9618 9.3534  3.9314 1.041224       5.581400 
1 1 1 8   26 3  o 20.302  2.7601 111.087   25.861  152.737   37.097  71.711    36.070  24.545  3.1695 16.059  4.5195 8.486300       5.520108 
1 1 1 8   26 4  o 10.761  3.0495 19.822    23.875  10.116    31.974  32.052    35.893  9.6875  4.0746 11.834  4.5382 -2.146516      6.098977 
1 1 1 8   26 5  o 15.219  3.2374 67.970    26.286  85.419    36.128  48.343    38.315  17.209  4.3888 13.230  4.7603 3.978939       6.474749 
1 1 1 8   26 6  f 10.635  3.0129 23.250    23.644  35.551    33.666  11.277    33.214  11.650  4.4123 9.6201  4.1039 2.029426       6.025844 
1 1 1 8   26 7  o 8.8526  3.0326 -32.4344  28.486  0.4232    65.210  -40.1834  31.668  11.074  5.1423 6.6315  3.2161 4.442269       6.065176 
1 1 1 8   26 8  o 17.739  3.1336 102.068   26.477  113.196   38.389  91.971    36.567  18.784  4.3684 16.694  4.4940 2.090492       6.267279 
1 1 1 8   27 0  o 24.093  3.2214 160.274   35.458  169.432   46.442  147.476   54.904  25.511  3.8178 22.676  5.1898 2.834402       6.442736 
1 1 1 8   27 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 8   27 2  o 12.208  2.9551 39.351    20.704  40.179    29.559  38.553    29.008  12.308  4.1990 12.108  4.1591 0.2004194      5.910151 
1 1 1 8   27 3  o 10.865  2.9189 27.432    20.960  22.466    29.581  32.440    29.704  10.370  4.0795 11.360  4.1757 -0.9898977     5.837721 
1 1 1 8   27 4  o 16.599  3.0286 80.908    24.131  81.290    34.311  80.534    33.945  16.629  4.2964 16.569  4.2697 0.6019020E-01  6.057169 
1 1 1 8   27 5  o 9.5388  2.6936 7.5320    21.835  42.277    29.835  -32.5431  32.041  12.071  4.2139 7.0065  3.3563 5.064738       5.387150 
1 1 1 8   27 6  o 11.145  2.9813 35.480    21.981  27.584    31.880  42.637    30.350  10.440  4.1928 11.849  4.2395 -1.409127      5.962605 
1 1 1 8   28 0  o 17.587  3.6824 93.068    31.616  88.840    38.196  102.270   56.345  17.418  4.5491 17.755  5.7919 -0.3368988     7.364802 
1 1 1 8   28 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 8   28 2  o 21.353  2.3427 121.796   23.815  118.848   32.625  125.158   34.844  21.129  3.2381 21.577  3.3865 -0.4484005     4.685489 
1 1 1 8   28 3  o 18.547  2.7579 99.001    24.166  73.146    33.203  128.125   35.240  15.456  4.3314 21.639  3.4153 -6.182793      5.515891 
1 1 1 8   28 4  o 9.9478  2.8065 23.036    20.385  13.678    28.963  32.222    28.698  9.1234  3.8598 10.772  4.0753 -1.648715      5.613007 
1 1 1 8   28 5  o 9.8388  2.8074 23.024    20.873  36.242    29.622  9.9885    29.416  10.963  4.1421 8.7143  3.7907 2.249009       5.614871 
1 1 1 8   29 0  o 11.045  3.2087 18.170    26.126  -1.1929   31.606  59.946    46.424  8.4704  3.7940 13.619  5.1758 -5.148771      6.417468 
1 1 1 8   29 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 8   29 2  o 12.439  3.2059 50.759    27.371  69.174    33.519  13.910    47.416  14.555  4.4316 10.323  4.6339 4.231630       6.411892 
1 1 1 8   29 3  o 7.8497  2.4567 0.8448    18.506  -11.1693  25.511  14.188    26.885  6.9110  3.2116 8.7883  3.7185 -1.877269      4.913382 
1 1 1 9   0  0  f 256.090 4.0716 15677.15  496.571 15399.85  695.507 15965.48  709.209 253.778 5.7540 258.402 5.7621 -0.000000      0.000000 
1 1 1 9   0  1  o 90.910  2.4244 1974.74   104.615 1871.27   143.569 2091.88   152.753 88.369  3.4187 93.452  3.4384 -0.000000      0.000000 
1 1 1 9   0  2  o 82.575  2.3513 1634.08   92.200  1613.11   128.167 1656.57   132.734 82.028  3.2887 83.121  3.3613 -0.000000      0.000000 
1 1 1 9   0  3  o 138.801 2.7384 4600.99   180.680 4950.79   261.495 4281.43   249.938 143.859 3.8180 133.745 3.9266 -0.000000      0.000000 
1 1 1 9   0  4  o 144.127 2.7848 4971.38   191.032 4846.19   268.526 5099.67   271.824 142.282 3.9648 145.971 3.9115 -0.000000      0.000000 
1 1 1 9   0  5  o 148.570 2.8408 5285.70   200.859 5118.15   283.356 5454.93   284.764 146.189 4.0719 150.950 3.9623 -0.000000      0.000000 
1 1 1 9   0  6  o 88.152  2.4320 1873.15   101.349 1687.13   144.999 2050.84   141.715 83.800  3.6443 92.505  3.2216 -0.000000      0.000000 
1 1 1 9   0  7  f 105.215 3.6825 2655.74   184.247 2655.74   184.247 0.0000    0.0000  105.215 3.6825 105.215 3.6825 -0.000000      0.000000 
1 1 1 9   0  8  o 17.253  4.3845 76.798    37.541  169.151   65.276  31.154    45.890  24.321  6.5135 10.186  5.8712 -0.000000      0.000000 
1 1 1 9   0  9  o 15.568  5.0451 77.531    37.781  106.266   70.994  66.178    44.625  17.382  7.9070 13.753  6.2682 -0.000000      0.000000 
1 1 1 9   0  10 o 47.144  2.8887 560.511   60.351  491.139   98.282  602.505   76.466  44.439  4.7775 49.849  3.2485 -0.000000      0.000000 
1 1 1 9   0  11 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 9   0  12 o 43.378  3.3697 486.762   60.450  429.669   106.835 513.648   73.314  40.878  5.8225 45.878  3.3939 -0.000000      0.000000 
1 1 1 9   0  13 o 65.375  4.4399 1049.20   136.943 1049.20   136.943 0.0000    0.0000  65.375  4.4399 65.375  4.4399 -0.000000      0.000000 
1 1 1 9   0  14 o 15.665  5.6728 87.189    49.697  103.965   94.712  80.815    58.379  16.532  8.8235 14.798  7.1322 -0.000000      0.000000 
1 1 1 9   0  15 o 42.008  4.4381 530.778   65.820  326.631   112.040 638.364   81.335  33.083  8.2061 50.933  3.3831 -0.000000      0.000000 
1 1 1 9   0  16 o 9.0665  4.3997 -50.4464  44.974  45.787    95.757  -77.6821  50.942  12.534  7.8286 5.5993  4.0176 -0.000000      0.000000 
1 1 1 9   0  17 o 17.633  4.0855 123.192   50.595  -49.1326  89.561  203.964   61.316  8.7061  6.0575 26.561  5.4836 -0.000000      0.000000 
1 1 1 9   0  18 o 19.942  5.3884 172.124   55.717  109.013   81.144  228.425   76.641  14.276  7.9761 25.607  7.2470 -0.000000      0.000000 
1 1 1 9   1  0  o 142.153 1.9708 4819.88   133.566 4962.63   190.385 4681.53   187.432 144.226 2.7683 140.080 2.8060 4.145370       3.941682 
1 1 1 9   1  1  o 94.369  1.7270 2124.75   77.707  2144.35   109.511 2104.88   110.281 94.808  2.4223 93.931  2.4621 0.8775558      3.453936 
1 1 1 9   1  2  o 123.343 1.8369 3630.46   108.036 3674.55   153.051 3586.69   152.522 124.090 2.5865 122.597 2.6090 1.493416       3.673816 
1 1 1 9   1  3  o 106.377 2.4499 2700.83   124.274 2700.83   124.274 0.0000    0.0000  106.377 2.4499 ?       ?      ?              ?        
1 1 1 9   1  4  o 52.432  2.3620 656.263   59.056  656.263   59.056  0.0000    0.0000  52.432  2.3620 ?       ?      ?              ?        
1 1 1 9   1  5  o 44.598  1.7608 474.909   37.441  464.207   52.638  485.869   53.267  44.089  2.5037 45.107  2.4765 -1.017784      3.521619 
1 1 1 9   1  6  o 162.199 2.1104 6288.70   163.217 6391.73   232.314 6188.27   229.362 163.511 2.9795 160.886 2.9897 2.624863       4.220849 
1 1 1 9   1  7  o 108.420 2.2350 2841.75   108.271 2897.45   132.525 2729.96   187.756 110.107 2.5241 106.733 3.6891 3.374062       4.469902 
1 1 1 9   1  8  f 44.042  1.8302 463.999   38.426  449.305   54.167  478.885   54.520  43.338  2.6211 44.746  2.5552 -1.407539      3.660427 
1 1 1 9   1  9  o 47.381  1.8229 537.466   41.156  565.241   58.628  510.481   57.788  48.592  2.5302 46.171  2.6247 2.420795       3.645714 
1 1 1 9   1  10 o 121.728 1.8709 3553.35   108.599 3556.21   154.050 3550.52   153.118 121.775 2.6529 121.681 2.6389 0.9375763E-01  3.741885 
1 1 1 9   1  11 o 57.916  1.8005 804.661   49.673  754.103   69.337  857.966   71.195  56.041  2.5946 59.791  2.4971 -3.750324      3.601043 
1 1 1 9   1  12 o 61.786  1.8572 918.086   54.699  885.226   76.761  951.984   77.965  60.658  2.6538 62.915  2.5987 -2.257298      3.714331 
1 1 1 9   1  13 o 38.424  3.6900 388.541   52.750  401.960   59.923  342.341   111.188 40.740  3.0845 36.108  6.7045 4.632267       7.379987 
1 1 1 9   1  14 o 23.592  3.3123 143.611   35.943  140.293   50.265  147.082   51.417  23.306  4.6853 23.877  4.6832 -0.5711803     6.624539 
1 1 1 9   1  15 o 26.786  3.0725 185.134   38.056  163.746   54.402  205.630   53.256  24.935  4.7489 28.637  3.8999 -3.702642      6.144986 
1 1 1 9   1  16 o 31.155  2.6846 248.574   39.877  254.808   56.836  242.530   55.962  31.550  3.7779 30.759  3.8153 0.7905216      5.369280 
1 1 1 9   1  17 o 18.131  3.8292 100.612   36.544  124.679   51.563  76.321    51.801  20.329  5.2740 15.933  5.5531 4.396067       7.658420 
1 1 1 9   1  18 o 18.330  3.7248 113.580   37.692  168.720   54.168  61.821    52.481  22.864  5.0982 13.796  5.4318 9.068074       7.449553 
1 1 1 9   2  0  o 247.518 2.7980 14626.38  330.241 14699.74  467.718 14553.43  466.348 248.137 3.9529 246.899 3.9610 1.238647       5.595967 
1 1 1 9   2  1  o 118.300 1.8165 3339.14   102.465 3352.38   144.254 3325.66   145.571 118.537 2.5521 118.063 2.5857 0.4742584      3.633032 
1 1 1 9   2  2  o 114.050 1.7873 3104.00   97.204  3101.28   137.634 3106.70   137.301 114.000 2.5319 114.100 2.5235 -0.9986115E-01 3.574685 
1 1 1 9   2  3  o 109.426 1.7507 2857.96   91.338  2926.82   129.643 2790.09   128.707 110.736 2.4551 108.117 2.4965 2.619514       3.501438 
1 1 1 9   2  4  o 68.294  1.6339 1113.03   53.180  1163.72   75.878  1064.10   74.556  69.822  2.2790 66.765  2.3418 3.057533       3.267704 
1 1 1 9   2  5  f 84.860  1.6591 1719.42   67.135  1718.98   94.994  1719.87   94.892  84.849  2.3479 84.871  2.3447 -0.2209473E-01 3.318137 
1 1 1 9   2  6  o 131.794 1.9022 4150.63   119.543 4176.46   169.268 4124.92   168.850 132.204 2.6850 131.385 2.6951 0.8194427      3.804332 
1 1 1 9   2  7  o 97.400  3.5764 2272.95   166.109 0.0000    0.0000  2272.95   166.109 ?       ?      97.400  3.5764 ?              ?        
1 1 1 9   2  8  o 51.187  1.7748 627.097   43.199  568.235   60.602  687.906   61.596  48.737  2.6076 53.637  2.4083 -4.900234      3.549571 
1 1 1 9   2  9  o 78.517  1.7188 1473.38   64.251  1595.98   92.624  1359.67   89.201  81.667  2.3784 75.367  2.4820 6.300568       3.437659 
1 1 1 9   2  10 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 9   2  11 o 47.608  1.9141 544.585   43.448  556.307   61.721  533.071   61.173  48.119  2.6899 47.098  2.7238 1.020229       3.828129 
1 1 1 9   2  12 o 94.951  1.8011 2167.64   81.545  2191.92   115.892 2143.82   114.760 95.479  2.5455 94.424  2.5487 1.054359       3.602141 
1 1 1 9   2  13 o 59.233  2.4624 827.040   64.134  787.414   76.258  922.792   118.542 57.093  2.8011 61.372  4.0506 -4.279270      4.924767 
1 1 1 9   2  14 o 51.011  2.0147 632.282   48.988  631.507   70.222  633.017   68.373  50.967  2.8894 51.055  2.8084 -0.8805084E-01 4.029351 
1 1 1 9   2  15 o 26.642  2.7921 178.570   35.424  171.145   50.594  185.711   49.614  26.055  4.0723 27.229  3.8211 -1.174667      5.584275 
1 1 1 9   2  16 o 21.828  3.6129 133.364   36.917  135.666   50.996  130.828   53.513  22.120  4.9574 21.536  5.2570 0.5840740      7.225756 
1 1 1 9   2  17 o 9.6521  3.1513 -23.7139  34.588  -48.2308  50.087  -1.3655   47.821  8.8196  4.2172 10.485  4.6836 -1.664935      6.302508 
1 1 1 9   2  18 o 18.221  3.9396 115.870   37.174  130.213   56.548  104.953   49.332  19.027  5.7478 17.415  5.3894 1.611935       7.879267 
1 1 1 9   3  0  o 160.082 2.0888 6114.23   159.442 6193.10   226.537 6036.82   224.449 161.105 2.9488 159.059 2.9592 2.046127       4.177619 
1 1 1 9   3  1  o 51.508  1.7604 635.724   42.976  714.884   60.687  556.092   60.868  54.741  2.3249 48.276  2.6441 6.465088       3.520867 
1 1 1 9   3  2  o 188.294 2.2964 8462.94   206.142 8704.73   294.555 8230.84   288.594 190.930 3.2353 185.658 3.2598 5.271973       4.592736 
1 1 1 9   3  3  o 94.715  1.6845 2141.22   76.078  2151.75   107.263 2130.57   107.920 94.949  2.3691 94.480  2.3954 0.4693680      3.369051 
1 1 1 9   3  4  o 40.681  1.8056 396.345   34.914  415.115   48.260  375.734   50.572  41.698  2.4272 39.665  2.6738 2.032982       3.611129 
1 1 1 9   3  5  o 112.339 1.7744 3013.98   95.051  3006.76   134.115 3021.27   134.734 112.204 2.5066 112.474 2.5121 -0.2699585     3.548794 
1 1 1 9   3  6  o 84.997  2.3993 1725.65   97.247  1725.65   97.247  0.0000    0.0000  84.997  2.3993 ?       ?      ?              ?        
1 1 1 9   3  7  o 87.638  2.1522 1836.92   83.857  1835.19   101.632 1840.60   148.426 87.631  2.4321 87.645  3.5514 -0.1372528E-01 4.304405 
1 1 1 9   3  8  o 81.985  1.6918 1607.26   66.137  1589.12   93.417  1625.48   93.647  81.520  2.4031 82.449  2.3819 -0.9295502     3.383569 
1 1 1 9   3  9  o 102.479 1.7737 2513.76   86.665  2557.76   123.728 2471.39   121.431 103.358 2.5104 101.599 2.5064 1.759438       3.547425 
1 1 1 9   3  10 o 78.083  1.7089 1461.02   63.607  1514.41   90.356  1408.58   89.556  79.503  2.3834 76.664  2.4497 2.838989       3.417859 
1 1 1 9   3  11 f 25.598  2.8136 162.327   32.918  199.695   47.129  126.734   45.997  28.756  3.4370 22.440  4.4557 6.316154       5.627288 
1 1 1 9   3  12 o 43.059  2.0166 446.895   41.403  450.112   58.252  443.612   58.857  43.220  2.8265 42.899  2.8772 0.3213959      4.033289 
1 1 1 9   3  13 o 69.325  2.4888 1180.33   74.465  1194.62   88.608  1145.97   137.392 70.363  2.6409 68.288  4.2193 2.074883       4.977602 
1 1 1 9   3  14 f 49.769  2.0563 602.235   48.782  621.390   70.108  584.257   67.921  50.535  2.9093 49.003  2.9067 1.532318       4.112554 
1 1 1 9   3  15 o 37.380  2.3522 346.222   41.919  342.165   58.568  350.483   60.023  37.165  3.3048 37.595  3.3482 -0.4304047     4.704490 
1 1 1 9   3  16 o 38.782  2.4033 382.569   44.113  433.585   62.414  331.648   62.356  41.537  3.1511 36.027  3.6297 5.509899       4.806672 
1 1 1 9   3  17 o 21.562  3.6090 143.326   38.996  89.136    57.154  190.523   53.339  16.803  5.8343 26.321  4.2498 -9.517553      7.217985 
1 1 1 9   3  18 o 20.474  3.9740 134.867   42.580  244.826   70.331  71.242    53.499  26.626  5.7107 14.322  5.5279 12.30431       7.947907 
1 1 1 9   4  0  o 183.789 2.2660 8061.24   198.585 8150.24   281.925 7973.59   279.771 184.796 3.1993 182.782 3.2099 2.014191       4.532003 
1 1 1 9   4  1  o 153.920 2.0395 5652.59   149.654 5829.73   213.550 5481.63   209.787 156.290 2.8654 151.550 2.9030 4.740082       4.078933 
1 1 1 9   4  2  o 148.347 1.9973 5253.33   141.282 5207.54   199.040 5299.83   200.575 147.695 2.8261 148.999 2.8230 -1.303314      3.994547 
1 1 1 9   4  3  o 96.686  1.6878 2231.39   77.815  2228.83   109.787 2233.96   110.311 96.631  2.3826 96.742  2.3912 -0.1107407     3.375615 
1 1 1 9   4  4  o 44.130  1.7419 465.003   36.611  435.493   51.366  495.473   52.196  42.705  2.5224 45.554  2.4029 -2.849304      3.483712 
1 1 1 9   4  5  o 94.154  1.6883 2117.09   75.782  2174.47   107.440 2060.29   106.905 95.426  2.3611 92.883  2.4137 2.542442       3.376503 
1 1 1 9   4  6  o 192.262 2.8503 8782.32   246.083 8631.55   299.881 9093.18   430.592 189.925 3.3112 194.599 4.6403 -4.673904      5.700539 
1 1 1 9   4  7  o 106.656 2.1815 2677.27   104.267 2593.61   126.396 2855.46   184.461 104.159 2.5448 109.154 3.5439 -4.994751      4.362968 
1 1 1 9   4  8  o 116.440 1.8310 3244.02   101.663 3207.50   143.200 3281.14   144.352 115.779 2.5938 117.102 2.5851 -1.322769      3.662033 
1 1 1 9   4  9  o 83.378  1.7240 1662.62   68.494  1754.56   98.496  1576.53   95.312  85.612  2.4127 81.145  2.4632 4.466560       3.447978 
1 1 1 9   4  10 o 77.569  1.7049 1442.05   63.061  1448.36   89.295  1435.78   89.068  77.738  2.4088 77.399  2.4133 0.3391495      3.409749 
1 1 1 9   4  11 o 36.227  2.1323 315.887   36.808  332.888   52.732  299.731   51.404  37.182  2.9742 35.272  3.0562 1.909958       4.264532 
1 1 1 9   4  12 o 41.872  2.1128 423.802   42.085  390.571   59.542  456.977   59.492  40.209  3.1054 43.535  2.8657 -3.326260      4.225640 
1 1 1 9   4  13 o 88.164  2.6279 1872.48   108.911 1750.38   140.817 2054.26   171.815 84.766  3.4838 91.562  3.9352 -6.795502      5.255722 
1 1 1 9   4  14 o 28.211  3.0855 198.771   41.157  199.930   62.377  197.877   54.771  28.199  4.6387 28.223  4.0698 -0.2327538E-01 6.170972 
1 1 1 9   4  15 o 14.163  3.6354 45.202    32.143  30.375    44.495  61.385    46.484  12.805  5.0137 15.520  5.2658 -2.715469      7.270883 
1 1 1 9   4  16 o 20.414  3.6617 118.189   35.618  114.835   48.507  122.113   52.468  20.166  5.0542 20.662  5.2997 -0.4951344     7.323361 
1 1 1 9   4  17 o 12.328  3.4822 -15.4359  37.803  -95.5573  49.572  95.908    58.438  7.4531  3.6946 17.203  5.9036 -9.749766      6.964325 
1 1 1 9   4  18 o 15.512  4.0803 92.401    41.126  101.219   51.182  76.334    69.088  16.691  5.5238 14.332  6.0068 2.358912       8.160534 
1 1 1 9   5  0  f 65.981  1.6796 1039.39   52.804  1071.32   74.085  1006.43   75.282  67.012  2.3184 64.949  2.4307 2.063118       3.359113 
1 1 1 9   5  1  o 100.131 2.4177 2392.41   115.440 2392.41   115.440 0.0000    0.0000  100.131 2.4177 ?       ?      ?              ?        
1 1 1 9   5  2  o 34.698  1.9265 286.790   31.814  262.885   43.969  313.058   46.091  33.183  2.7787 36.213  2.6691 -3.030262      3.852981 
1 1 1 9   5  3  o 65.493  1.6312 1023.90   50.927  1024.62   71.108  1023.13   72.970  65.518  2.2760 65.468  2.3374 0.4993439E-01  3.262456 
1 1 1 9   5  4  f 43.994  1.7498 461.459   36.642  423.873   50.824  502.140   52.876  42.130  2.5299 45.858  2.4180 -3.728100      3.499588 
1 1 1 9   5  5  o 76.640  1.6519 1403.13   60.348  1434.47   84.949  1371.19   85.745  77.506  2.2985 75.773  2.3731 1.732849       3.303706 
1 1 1 9   5  6  o 77.480  1.9868 1406.64   70.199  1342.06   86.450  1531.66   120.278 74.949  2.4189 80.012  3.1525 -5.062393      3.973551 
1 1 1 9   5  7  f 104.336 2.4976 2615.92   123.948 2733.34   171.937 2488.88   178.843 106.804 3.3760 101.868 3.6817 4.935791       4.995243 
1 1 1 9   5  8  o 70.457  1.9785 1186.32   64.143  1198.38   105.846 1179.32   80.636  70.699  3.1396 70.215  2.4083 0.4842300      3.956954 
1 1 1 9   5  9  o 80.690  2.3980 1558.88   92.268  0.0000    0.0000  1558.88   92.268  ?       ?      80.690  2.3980 ?              ?        
1 1 1 9   5  10 o 23.106  2.8301 131.882   30.248  111.700   42.591  152.421   42.966  21.080  4.3802 25.133  3.5851 -4.052990      5.660264 
1 1 1 9   5  11 f 64.927  1.8115 1012.76   55.991  936.788   78.445  1091.67   79.943  62.431  2.6350 67.424  2.4865 -4.993076      3.622987 
1 1 1 9   5  12 o 35.455  2.2991 305.166   38.683  271.192   54.718  339.111   54.694  33.446  3.4309 37.463  3.0616 -4.017517      4.598293 
1 1 1 9   5  13 o 47.806  3.1165 599.462   65.298  678.868   81.742  459.435   108.549 52.839  3.2442 42.772  5.3221 10.06758       6.232967 
1 1 1 9   5  14 o 10.347  3.2271 -20.2523  32.560  -52.5044  44.783  15.919    47.425  8.4900  4.0396 12.203  5.0338 -3.713423      6.454249 
1 1 1 9   5  15 o 37.913  2.4103 364.136   42.580  441.948   59.580  282.901   60.876  42.329  2.9517 33.496  3.8113 8.833344       4.820633 
1 1 1 9   5  16 o 29.348  2.8571 227.912   39.378  246.044   53.024  205.613   58.800  30.939  3.5941 27.758  4.4424 3.181484       5.714177 
1 1 1 9   5  17 o 12.896  3.6100 11.022    38.768  -57.4106  51.906  97.353    58.301  8.6244  4.1668 17.167  5.8963 -8.542890      7.220058 
1 1 1 9   5  18 f 9.6597  3.2191 -14.4496  37.629  -10.7101  47.732  -20.5900  61.164  9.3634  4.3651 9.9560  4.7324 -0.5926075     6.438134 
1 1 1 9   6  0  o 126.735 2.2651 3816.22   129.276 3890.36   224.175 3779.27   158.238 127.626 3.6836 125.844 2.6369 1.781441       4.530110 
1 1 1 9   6  1  o 187.140 3.2426 8363.93   289.362 0.0000    0.0000  8363.93   289.362 ?       ?      187.140 3.2426 ?              ?        
1 1 1 9   6  2  o 81.900  2.0580 1625.46   75.711  1530.30   129.256 1675.16   93.414  80.025  3.3872 83.776  2.3384 -3.750938      4.115955 
1 1 1 9   6  3  o 65.546  2.0261 1060.03   59.621  919.558   99.437  1138.87   74.497  62.021  3.3622 69.072  2.2618 -7.050858      4.052207 
1 1 1 9   6  4  o 68.195  1.6314 1109.77   52.837  979.864   73.457  1249.04   76.056  64.058  2.4048 72.332  2.2051 -8.274193      3.262736 
1 1 1 9   6  5  o 138.364 1.9350 4574.08   127.654 4487.87   179.088 4663.12   182.009 137.038 2.7406 139.689 2.7324 -2.650955      3.870003 
1 1 1 9   6  6  o 29.454  2.4988 200.541   34.464  168.083   44.051  251.762   55.337  26.491  3.4872 32.418  3.5797 -5.926510      4.997502 
1 1 1 9   6  7  o 54.419  2.4426 703.665   62.867  663.258   82.855  758.492   96.514  52.608  3.3028 56.231  3.5994 -3.623184      4.885141 
1 1 1 9   6  8  o 43.954  1.8545 462.642   38.860  468.681   54.605  456.446   55.314  44.247  2.5880 43.661  2.6568 0.5860786      3.708961 
1 1 1 9   6  9  o 50.952  1.7967 622.011   43.650  628.504   62.254  615.732   61.219  51.213  2.5492 50.692  2.5326 0.5213432      3.593411 
1 1 1 9   6  10 o 78.927  2.4391 1493.99   91.799  0.0000    0.0000  1493.99   91.799  ?       ?      78.927  2.4391 ?              ?        
1 1 1 9   6  11 o 67.301  2.5297 1088.31   81.185  0.0000    0.0000  1088.31   81.185  ?       ?      67.301  2.5297 ?              ?        
1 1 1 9   6  12 o 47.222  2.2474 523.803   49.501  468.365   62.603  616.285   80.857  44.029  2.9818 50.415  3.3634 -6.386055      4.494812 
1 1 1 9   6  13 f 41.575  3.4528 461.247   61.018  511.331   74.249  357.058   107.092 45.782  3.4011 37.369  6.0099 8.413345       6.905506 
1 1 1 9   6  14 o 33.141  2.5985 271.000   40.980  256.089   55.825  288.426   60.349  32.168  3.6394 34.114  3.7099 -1.946171      5.196972 
1 1 1 9   6  15 f 35.094  2.5321 313.298   41.789  348.448   57.092  272.733   61.332  37.423  3.1993 32.765  3.9255 4.658291       5.064130 
1 1 1 9   6  16 o 16.417  3.8516 76.092    35.069  64.218    46.625  91.561    53.217  15.216  5.2702 17.618  5.6182 -2.402133      7.703261 
1 1 1 9   6  17 f 20.459  4.7725 158.366   53.620  153.225   96.463  160.665   64.504  19.138  7.4128 21.779  6.0133 -2.640825      9.545089 
1 1 1 9   6  18 o 11.056  3.5273 21.215    38.561  23.370    48.132  17.354    64.432  10.846  4.7798 11.265  5.1885 -0.4181948     7.054554 
1 1 1 9   7  0  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 9   7  1  o 84.021  2.3281 1684.85   93.275  1684.85   93.275  0.0000    0.0000  84.021  2.3281 ?       ?      ?              ?        
1 1 1 9   7  2  o 144.962 1.9772 5018.39   136.666 4967.89   192.081 5070.16   194.491 144.224 2.7930 145.701 2.7993 -1.476425      3.954368 
1 1 1 9   7  3  o 77.943  1.6307 1450.01   60.596  1432.38   84.666  1468.53   86.763  77.458  2.2922 78.428  2.3200 -0.9700089     3.261385 
1 1 1 9   7  4  o 59.130  1.6491 833.505   46.457  792.475   64.266  878.412   67.235  57.608  2.3395 60.651  2.3247 -3.043743      3.298113 
1 1 1 9   7  5  o 67.578  1.6328 1090.45   52.608  1068.89   73.693  1112.86   75.125  66.897  2.3101 68.259  2.3080 -1.362343      3.265543 
1 1 1 9   7  6  o 22.214  3.5427 139.341   40.607  26.696    66.604  205.985   51.230  15.115  6.0638 29.313  3.6650 -14.19806      7.085326 
1 1 1 9   7  7  o 53.183  2.5203 668.531   63.097  618.960   81.788  741.413   99.170  50.802  3.3762 55.564  3.7429 -4.761517      5.040592 
1 1 1 9   7  8  o 38.740  2.7507 382.345   43.364  320.263   84.266  404.708   50.575  36.369  4.8588 41.110  2.5799 -4.740643      5.501315 
1 1 1 9   7  9  o 33.796  3.3496 300.134   42.295  248.765   87.682  315.710   48.283  31.322  6.0898 36.270  2.7917 -4.948040      6.699208 
1 1 1 9   7  10 o 91.818  2.3494 2140.59   93.953  1749.15   162.467 2337.27   115.163 84.937  4.0113 98.700  2.4469 -13.76291      4.698719 
1 1 1 9   7  11 o 44.450  3.0048 485.376   54.057  475.018   110.237 488.655   62.026  43.867  5.2699 45.033  2.8884 -1.166016      6.009598 
1 1 1 9   7  12 o 88.920  2.6657 1946.95   111.076 1810.94   170.103 2048.05   146.661 85.978  4.1490 91.863  3.3481 -5.885323      5.331403 
1 1 1 9   7  13 o 20.940  4.5724 118.553   49.070  131.292   58.042  86.638    91.873  22.329  5.4897 19.551  7.3137 2.778770       9.144786 
1 1 1 9   7  14 o 13.133  3.5781 29.068    33.409  53.804    45.119  -0.9544   49.707  14.908  5.1833 11.357  4.9340 3.550837       7.156144 
1 1 1 9   7  15 o 22.831  4.6653 133.512   44.328  119.840   48.900  196.548   104.997 20.888  4.9797 24.775  7.8906 -3.886463      9.330554 
1 1 1 9   7  16 o 14.634  4.2934 46.086    41.606  45.382    46.041  49.222    97.152  13.510  5.1496 15.758  6.8713 -2.248145      8.586768 
1 1 1 9   7  17 o 24.743  4.2295 246.874   59.523  102.592   100.268 325.388   73.966  16.319  7.0486 33.167  4.6767 -16.84751      8.458954 
1 1 1 9   7  18 o 12.615  3.4739 43.172    39.872  103.139   48.740  -78.1416  69.325  16.376  5.3891 8.8530  4.3850 7.523097       6.947717 
1 1 1 9   8  0  o 85.141  1.6677 1730.07   67.706  1707.54   95.503  1752.83   96.000  84.584  2.3678 85.699  2.3492 -1.115013      3.335439 
1 1 1 9   8  1  o 151.805 2.0222 5504.11   146.383 5527.33   206.625 5480.72   207.411 152.128 2.8483 151.483 2.8714 0.6449432      4.044469 
1 1 1 9   8  2  o 41.539  1.7877 410.229   35.323  374.484   48.285  451.383   51.810  39.600  2.5570 43.478  2.4990 -3.877686      3.575374 
1 1 1 9   8  3  o 46.531  1.6924 518.477   37.414  537.899   51.377  496.550   54.591  47.465  2.2700 45.597  2.5108 1.867874       3.384752 
1 1 1 9   8  4  o 177.495 2.2178 7526.39   187.613 7244.94   260.636 7829.03   270.275 174.054 3.1403 180.936 3.1326 -6.881424      4.435568 
1 1 1 9   8  5  o 43.811  1.7757 459.531   36.990  471.685   50.840  445.861   53.920  44.432  2.3995 43.190  2.6181 1.242012       3.551367 
1 1 1 9   8  6  o 66.164  2.4246 1054.90   76.071  973.324   110.649 1128.01   104.754 63.703  3.6425 68.625  3.2011 -4.921780      4.849257 
1 1 1 9   8  7  o 34.585  2.9528 293.724   45.922  306.493   56.963  270.020   77.613  35.741  3.3423 33.429  4.8689 2.311657       5.905664 
1 1 1 9   8  8  o 62.619  1.7024 938.177   50.777  877.707   70.885  1001.91   72.771  60.542  2.4554 64.695  2.3589 -4.152557      3.404858 
1 1 1 9   8  9  o 50.436  1.8172 610.172   43.702  618.657   61.818  601.695   61.789  50.789  2.5525 50.083  2.5872 0.7051086      3.634426 
1 1 1 9   8  10 o 43.749  1.9816 459.375   41.203  409.613   56.954  514.017   59.681  41.255  2.8951 46.242  2.7066 -4.986675      3.963222 
1 1 1 9   8  11 o 22.233  4.0907 124.993   38.409  124.936   43.362  125.200   82.762  22.276  4.2370 22.189  6.9989 0.8665848E-01  8.181478 
1 1 1 9   8  12 o 67.240  2.6454 1097.24   83.583  1143.19   130.861 1065.58   108.628 68.300  4.0180 66.180  3.4422 2.119881       5.290861 
1 1 1 9   8  13 o 29.674  4.1297 226.094   53.460  218.237   64.431  243.455   95.776  29.528  4.5759 29.821  6.8759 -0.2929268     8.259354 
1 1 1 9   8  14 o 16.938  3.7707 75.704    34.514  90.140    47.418  59.438    50.335  18.323  5.1907 15.552  5.4709 2.770745       7.541442 
1 1 1 9   8  15 o 32.308  2.6430 262.162   40.369  225.034   53.403  311.670   61.666  29.662  3.7756 34.955  3.6996 -5.293163      5.286036 
1 1 1 9   8  16 o 9.1578  3.0431 -38.5244  33.441  -59.9297  43.870  -8.8337   51.668  7.7864  3.7783 10.529  4.7715 -2.742887      6.086277 
1 1 1 9   8  17 f 11.606  3.8479 -20.1721  48.060  59.732    87.508  -54.6822  57.509  14.229  6.3474 8.9841  4.3516 5.244424       7.695837 
1 1 1 9   9  0  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 9   9  1  o 111.575 1.7708 2971.70   94.200  2897.88   132.018 3048.27   134.454 110.163 2.5131 112.987 2.4955 -2.823608      3.541684 
1 1 1 9   9  2  o 74.592  1.6254 1328.87   57.786  1345.45   80.763  1311.48   82.716  75.070  2.2561 74.113  2.3405 0.9574509      3.250865 
1 1 1 9   9  3  o 81.006  1.6410 1564.87   63.335  1515.63   87.438  1619.22   91.866  79.668  2.3016 82.343  2.3396 -2.675461      3.281948 
1 1 1 9   9  4  o 65.887  1.6564 1038.67   51.912  1065.72   71.517  1008.54   75.472  66.800  2.2452 64.973  2.4360 1.826500       3.312814 
1 1 1 9   9  5  o 113.448 2.1812 3000.44   109.972 2868.79   131.942 3299.98   199.030 109.550 2.5257 117.346 3.5569 -7.795982      4.362420 
1 1 1 9   9  6  o 50.254  3.7059 606.298   88.807  606.298   88.807  0.0000    0.0000  50.254  3.7059 ?       ?      ?              ?        
1 1 1 9   9  7  o 30.275  3.1093 208.410   42.646  183.358   51.557  262.680   75.884  27.598  3.9177 32.951  4.8295 -5.352589      6.218669 
1 1 1 9   9  8  o 47.127  1.7904 532.727   40.193  546.091   56.030  518.560   57.689  47.744  2.4611 46.511  2.6011 1.232105       3.580845 
1 1 1 9   9  9  o 47.010  1.8534 531.846   41.422  573.857   58.214  488.764   58.952  48.910  2.4960 45.110  2.7406 3.799995       3.706893 
1 1 1 9   9  10 o 37.052  2.0958 330.067   36.976  306.630   51.111  355.802   53.558  35.669  3.0049 38.434  2.9223 -2.764885      4.191589 
1 1 1 9   9  11 o 23.633  2.9602 138.727   32.363  113.834   44.762  165.989   46.844  21.148  4.5720 26.118  3.7613 -4.970346      5.920346 
1 1 1 9   9  12 o 16.947  4.2195 67.596    44.855  -6.7266   85.513  95.808    52.685  14.661  6.4183 19.233  5.4794 -4.571839      8.439058 
1 1 1 9   9  13 o 20.004  4.6779 100.807   48.188  95.044    56.730  115.739   91.314  18.976  5.7626 21.032  7.3704 -2.056135      9.355753 
1 1 1 9   9  14 o 34.258  2.4791 293.858   40.352  314.041   56.275  272.500   57.891  35.552  3.3195 32.964  3.6829 2.588154       4.958121 
1 1 1 9   9  15 o 19.756  3.7258 111.441   35.514  110.997   46.868  112.040   54.422  19.870  4.9616 19.642  5.5597 0.2275238      7.451642 
1 1 1 9   9  16 o 20.775  3.6464 127.712   37.393  80.513    49.934  187.976   56.423  16.161  5.4578 25.390  4.8370 -9.228916      7.292753 
1 1 1 9   9  17 o 16.198  4.5157 109.190   52.160  92.866    79.407  121.578   69.178  15.202  6.4090 17.194  6.3633 -1.992287      9.031425 
1 1 1 9   10 0  o 101.009 2.1158 2490.72   96.221  2610.42   119.604 2271.14   161.999 104.562 2.3988 97.455  3.4860 7.107201       4.231572 
1 1 1 9   10 1  o 52.687  2.0742 696.536   48.142  763.860   59.572  569.811   81.732  56.566  2.2086 48.808  3.5117 7.758041       4.148490 
1 1 1 9   10 2  o 64.933  1.6172 1008.73   49.963  1044.98   69.229  969.316   72.181  66.157  2.1945 63.710  2.3759 2.447620       3.234319 
1 1 1 9   10 3  f 54.579  2.1186 718.833   49.664  727.570   58.837  697.178   92.622  55.196  2.2354 53.961  3.5996 1.234844       4.237220 
1 1 1 9   10 4  o 41.007  2.3224 418.312   40.448  439.506   48.105  367.175   74.722  42.889  2.3521 39.124  4.0052 3.765732       4.644822 
1 1 1 9   10 5  o 46.236  2.0667 501.539   42.745  483.387   51.674  540.879   76.071  44.967  2.4099 47.506  3.3581 -2.539314      4.133319 
1 1 1 9   10 6  o 60.821  2.3975 896.625   68.823  795.329   100.786 985.128   94.208  57.536  3.6735 64.106  3.0818 -6.570614      4.795030 
1 1 1 9   10 7  o 22.965  3.4522 177.163   37.453  231.656   43.067  8.0425    75.870  31.078  2.9061 14.851  6.2631 16.22670       6.904466 
1 1 1 9   10 8  o 33.145  2.0498 263.693   32.328  261.152   44.195  266.618   47.413  32.981  2.8101 33.310  2.9850 -0.3286018     4.099658 
1 1 1 9   10 9  o 48.602  1.8335 567.512   42.469  575.987   59.357  558.625   60.788  48.981  2.5414 48.223  2.6435 0.7575150      3.666973 
1 1 1 9   10 10 o 97.669  1.7956 2291.61   83.583  2191.36   116.646 2397.41   119.825 95.468  2.5623 99.870  2.5161 -4.402466      3.591142 
1 1 1 9   10 11 o 32.222  2.3119 251.641   35.479  249.468   48.888  254.060   51.568  32.087  3.1952 32.357  3.3422 -0.2696342     4.623809 
1 1 1 9   10 12 o 26.498  4.2163 196.182   49.804  145.814   90.245  218.240   59.722  23.294  7.3026 29.701  4.2168 -6.406538      8.432683 
1 1 1 9   10 13 o 14.970  4.1235 43.494    43.204  66.988    49.750  -28.5739  87.135  16.286  5.4481 13.654  6.1913 2.632047       8.247002 
1 1 1 9   10 14 o 17.814  3.6964 88.015    34.364  107.536   46.243  63.942    51.353  19.865  4.9098 15.763  5.5270 4.102824       7.392818 
1 1 1 9   10 15 o 20.034  3.6826 117.665   35.506  126.363   46.722  105.776   54.626  21.214  4.7383 18.855  5.6388 2.358809       7.365296 
1 1 1 9   10 16 o 49.661  2.9730 639.327   70.402  0.0000    0.0000  639.327   70.402  ?       ?      49.661  2.9730 ?              ?        
1 1 1 9   10 17 o 9.6968  3.2699 -17.2743  36.814  -8.2767   71.850  -20.4772  42.868  10.855  5.1507 8.5389  4.0298 2.315905       6.539815 
1 1 1 9   11 0  o 49.254  1.6628 579.947   38.992  542.867   55.209  616.850   55.078  47.679  2.4283 50.829  2.2724 -3.150162      3.325693 
1 1 1 9   11 1  o 94.842  1.6763 2147.66   75.802  2113.73   106.280 2182.78   108.144 94.079  2.3690 95.604  2.3722 -1.524261      3.352555 
1 1 1 9   11 2  o 34.142  1.8747 279.426   30.367  288.625   41.345  268.652   44.747  34.758  2.4945 33.525  2.7991 1.232895       3.749302 
1 1 1 9   11 3  o 91.692  1.6766 2005.38   73.243  1927.55   101.045 2091.54   106.318 89.822  2.3591 93.563  2.3830 -3.740974      3.353239 
1 1 1 9   11 4  o 51.485  1.6643 634.389   40.715  644.628   55.555  622.508   59.844  51.940  2.2430 51.030  2.4593 0.9102173      3.328593 
1 1 1 9   11 5  o 56.036  1.6678 752.083   44.477  775.096   61.601  727.018   64.287  56.939  2.2688 55.133  2.4453 1.806293       3.335678 
1 1 1 9   11 6  o 37.007  2.7142 336.871   46.797  283.021   70.306  379.710   62.707  34.248  4.3050 39.766  3.3069 -5.518005      5.428473 
1 1 1 9   11 7  o 44.460  2.5166 470.564   51.869  453.488   65.508  499.262   84.922  43.439  3.1625 45.482  3.9156 -2.043503      5.033239 
1 1 1 9   11 8  o 63.835  1.7076 976.982   51.948  973.565   72.168  980.657   74.835  63.725  2.3749 63.945  2.4542 -0.2197800     3.415192 
1 1 1 9   11 9  f 34.287  2.1260 280.865   34.570  243.935   46.728  325.519   51.382  31.809  3.0806 36.765  2.9309 -4.955521      4.252077 
1 1 1 9   11 10 o 56.875  1.7977 777.425   48.731  748.939   67.667  808.116   70.236  55.794  2.5434 57.957  2.5414 -2.162750      3.595471 
1 1 1 9   11 11 o 21.951  2.9920 120.565   30.530  93.293    42.069  150.907   44.375  19.051  4.6676 24.851  3.7447 -5.799980      5.984085 
1 1 1 9   11 12 o 22.373  4.4251 136.963   47.541  118.945   85.122  145.131   57.313  21.253  7.1262 23.494  5.2483 -2.240597      8.850299 
1 1 1 9   11 13 o 15.890  4.2772 56.964    41.311  64.961    46.690  28.132    88.654  15.921  5.2762 15.858  6.7334 0.6346703E-01  8.554340 
1 1 1 9   11 14 o 33.896  2.5820 287.155   41.361  254.921   54.280  331.788   63.872  31.701  3.5907 36.092  3.7112 -4.391052      5.163964 
1 1 1 9   11 15 o 29.400  2.7957 228.633   38.745  221.058   50.827  239.139   59.862  29.033  3.6713 29.768  4.2172 -0.7350006     5.591370 
1 1 1 9   11 16 f 26.321  3.1773 205.122   38.377  236.617   53.751  172.372   54.812  29.137  3.8686 23.505  5.0414 5.632353       6.354696 
1 1 1 9   11 17 o 13.154  3.8425 58.993    38.888  32.494    49.983  99.634    61.901  11.224  4.9104 15.084  5.9115 -3.860271      7.684911 
1 1 1 9   12 0  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 9   12 1  o 65.396  1.6066 1020.80   50.082  984.829   69.954  1058.63   71.733  64.214  2.2845 66.578  2.2595 -2.363777      3.213137 
1 1 1 9   12 2  o 25.441  2.2214 153.882   26.842  144.117   36.045  166.039   40.218  24.543  3.0799 26.339  3.2021 -1.796883      4.442895 
1 1 1 9   12 3  o 74.985  2.2556 1343.53   80.652  1343.53   80.652  0.0000    0.0000  74.985  2.2556 ?       ?      ?              ?        
1 1 1 9   12 4  o 66.854  2.2389 1068.35   71.375  1068.35   71.375  0.0000    0.0000  66.854  2.2389 ?       ?      ?              ?        
1 1 1 9   12 5  o 8.8044  2.7403 -7.7748   21.908  -2.6859   27.740  -16.2089  35.713  8.6227  3.7159 8.9860  4.0285 -0.3633327     5.480527 
1 1 1 9   12 6  o 58.082  2.4477 820.276   66.988  735.761   99.308  890.841   90.742  55.260  3.7687 60.905  3.1245 -5.645084      4.895454 
1 1 1 9   12 7  o 32.443  2.8973 243.411   43.088  216.573   52.920  296.196   74.217  29.953  3.7051 34.933  4.4553 -4.980389      5.794592 
1 1 1 9   12 8  o 63.085  1.7112 954.899   51.476  958.451   72.918  951.370   72.680  63.202  2.4195 62.968  2.4206 0.2340965      3.422409 
1 1 1 9   12 9  o 36.957  2.0922 329.512   36.386  263.050   50.241  402.825   52.767  33.001  3.1926 40.913  2.7047 -7.911625      4.184307 
1 1 1 9   12 10 o 17.674  3.2340 81.467    28.852  111.238   39.105  45.899    42.742  21.000  4.0518 14.348  5.0417 6.652288       6.468067 
1 1 1 9   12 11 o 9.7423  3.0255 -8.4285   27.008  -15.2448  36.488  -0.1692   40.165  9.0450  4.0622 10.440  4.4847 -1.394617      6.051005 
1 1 1 9   12 12 o 17.203  3.7688 83.684    39.038  -31.8167  83.198  116.292   44.206  13.271  6.0298 21.134  4.5230 -7.863762      7.537656 
1 1 1 9   12 13 o 41.349  3.3152 425.262   60.738  396.223   72.561  493.234   111.014 39.630  3.8397 43.069  5.4054 -3.439453      6.630404 
1 1 1 9   12 14 o 33.191  2.4628 274.844   38.525  228.892   50.569  338.397   59.471  29.919  3.5445 36.463  3.4203 -6.544432      4.925688 
1 1 1 9   12 15 o 16.707  3.7297 84.786    33.186  76.357    45.010  94.825    49.123  15.906  5.1761 17.509  5.3713 -1.603271      7.459403 
1 1 1 9   12 16 o 26.783  2.9411 209.580   37.547  204.862   53.235  214.249   52.965  26.400  4.2288 27.166  4.0888 -0.7656479     5.882208 
1 1 1 9   13 0  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 9   13 1  o 111.118 1.7605 2950.97   93.265  3021.64   132.195 2880.93   131.601 112.445 2.4654 109.790 2.5137 2.654411       3.520949 
1 1 1 9   13 2  o 50.782  1.6653 618.809   40.156  654.892   55.421  578.929   58.263  52.353  2.2200 49.210  2.4829 3.143105       3.330624 
1 1 1 9   13 3  o 47.146  1.7050 531.902   38.174  535.772   51.796  527.300   56.479  47.341  2.2945 46.952  2.5226 0.3887939      3.410010 
1 1 1 9   13 4  o 66.434  2.2613 1055.49   71.636  1055.49   71.636  0.0000    0.0000  66.434  2.2613 ?       ?      ?              ?        
1 1 1 9   13 5  o 75.590  1.6504 1363.77   59.402  1295.56   81.362  1441.64   86.928  73.574  2.3191 77.607  2.3490 -4.033325      3.300888 
1 1 1 9   13 6  o 27.657  3.4022 183.030   43.117  247.234   67.295  138.318   56.158  31.935  4.4190 23.380  5.1741 8.555649       6.804353 
1 1 1 9   13 7  o 61.306  2.3959 899.987   69.084  868.151   89.854  946.013   108.039 60.041  3.1384 62.572  3.6209 -2.531338      4.791751 
1 1 1 9   13 8  f 64.025  1.7356 984.340   52.982  964.125   74.574  1004.94   75.286  63.359  2.4683 64.691  2.4405 -1.332520      3.471137 
1 1 1 9   13 9  o 64.292  1.7439 993.651   53.451  964.917   74.844  1023.56   76.363  63.341  2.4779 65.243  2.4545 -1.901760      3.487808 
1 1 1 9   13 10 o 34.595  2.1562 288.964   35.497  273.065   48.365  307.529   52.263  33.572  3.0211 35.617  3.0772 -2.045048      4.312353 
1 1 1 9   13 11 o 54.381  2.7214 717.383   70.570  0.0000    0.0000  717.383   70.570  ?       ?      54.381  2.7214 ?              ?        
1 1 1 9   13 12 o 19.780  4.5540 99.317    42.198  111.422   97.546  96.530    46.804  20.559  7.5656 19.000  5.0713 1.559576       9.108063 
1 1 1 9   13 13 o 23.563  4.1617 182.346   47.300  213.052   54.018  81.418    97.933  28.880  3.9225 18.246  7.3412 10.63451       8.323384 
1 1 1 9   13 14 f 12.624  3.5318 33.665    31.090  29.432    40.442  39.781    48.613  11.990  4.7530 13.258  5.2253 -1.268533      7.063605 
1 1 1 9   13 15 o 12.673  3.5424 41.756    31.573  41.334    42.520  42.273    47.138  12.556  4.9053 12.791  5.1120 -0.2353821     7.084754 
1 1 1 9   13 16 o 14.277  3.6996 72.959    32.896  72.667    44.648  73.306    48.652  14.327  5.1404 14.226  5.3222 0.1008606      7.399276 
1 1 1 9   14 0  o 70.559  1.5990 1189.53   53.791  1158.31   75.812  1221.17   76.334  69.626  2.2834 71.493  2.2391 -1.867348      3.198051 
1 1 1 9   14 1  o 42.467  1.6861 430.660   34.126  413.766   47.410  448.826   49.162  41.604  2.3898 43.331  2.3793 -1.727249      3.372232 
1 1 1 9   14 2  o 70.364  1.6054 1184.24   53.824  1200.87   74.962  1166.54   77.332  70.879  2.2179 69.850  2.3217 1.028893       3.210855 
1 1 1 9   14 3  o 32.978  1.8911 263.718   29.265  283.739   39.050  238.066   44.201  34.439  2.3779 31.517  2.9411 2.921598       3.782120 
1 1 1 9   14 4  o 93.410  1.6980 2084.48   75.549  1994.81   103.930 2184.96   110.014 91.286  2.3876 95.533  2.4150 -4.247383      3.395957 
1 1 1 9   14 5  o 42.615  1.8349 437.589   36.907  452.358   49.315  418.786   55.645  43.455  2.3799 41.775  2.7934 1.680672       3.669734 
1 1 1 9   14 6  o 38.955  2.7912 370.441   51.107  346.526   77.661  388.710   67.875  37.780  4.3108 40.130  3.5470 -2.349869      5.582500 
1 1 1 9   14 7  o 20.465  3.9924 100.186   37.551  89.785    44.630  125.395   69.482  18.803  4.9205 22.127  6.2885 -3.324181      7.984807 
1 1 1 9   14 8  o 59.557  2.4570 852.495   69.777  852.495   69.777  0.0000    0.0000  59.557  2.4570 ?       ?      ?              ?        
1 1 1 9   14 9  o 36.830  2.0764 328.137   36.431  344.039   51.444  312.140   51.598  37.739  2.8587 35.921  3.0124 1.817856       4.152853 
1 1 1 9   14 10 o 52.835  1.8310 674.788   46.116  653.242   64.959  696.682   65.481  51.976  2.6209 53.694  2.5574 -1.718311      3.661901 
1 1 1 9   14 11 o 27.094  2.6494 183.204   33.826  213.360   47.691  152.676   47.984  29.445  3.3966 24.742  4.0671 4.703360       5.298855 
1 1 1 9   14 12 o 72.852  2.5884 1298.19   89.918  0.0000    0.0000  1298.19   89.918  ?       ?      72.852  2.5884 ?              ?        
1 1 1 9   14 13 o 21.267  4.5296 145.620   48.374  158.803   54.151  93.536    107.637 23.948  4.9068 18.585  7.6152 5.362820       9.059128 
1 1 1 9   14 14 o 10.508  3.2058 3.5082    29.612  -16.0987  39.126  29.800    45.308  8.8692  4.0696 12.147  4.9546 -3.277397      6.411667 
1 1 1 9   14 15 o 16.325  3.6863 87.887    32.637  73.836    44.992  103.491   47.415  15.001  5.1782 17.649  5.2479 -2.647946      7.372512 
1 1 1 9   14 16 o 9.3320  3.0127 2.3652    30.412  18.353    41.210  -16.7549  45.067  10.004  4.4149 8.6602  4.1006 1.343636       6.025453 
1 1 1 9   15 0  o 82.299  1.6226 1618.99   63.665  1576.46   89.565  1662.43   90.515  81.205  2.3130 83.394  2.2762 -2.188240      3.245135 
1 1 1 9   15 1  o 60.681  2.2500 880.396   65.104  880.396   65.104  0.0000    0.0000  60.681  2.2500 ?       ?      ?              ?        
1 1 1 9   15 2  o 49.207  1.6536 578.230   38.747  560.345   53.124  598.561   56.640  48.398  2.3018 50.016  2.3748 -1.617878      3.307281 
1 1 1 9   15 3  o 35.854  1.9136 310.447   32.116  321.387   42.039  295.114   49.770  36.638  2.4062 35.070  2.9761 1.567982       3.827147 
1 1 1 9   15 4  o 102.037 2.4154 2494.47   117.527 2494.47   117.527 0.0000    0.0000  102.037 2.4154 ?       ?      ?              ?        
1 1 1 9   15 5  o 19.049  3.0677 90.612    26.798  87.219    34.472  95.795    42.600  18.637  3.9987 19.461  4.6533 -0.8243732     6.135398 
1 1 1 9   15 6  o 31.395  2.9564 239.379   40.561  240.099   73.918  239.069   48.518  31.307  4.9514 31.482  3.2319 -0.1749516     5.912783 
1 1 1 9   15 7  o 34.818  2.9632 271.532   46.157  231.359   54.943  367.897   85.094  30.877  3.7316 38.759  4.6041 -7.882273      5.926483 
1 1 1 9   15 8  o 54.035  1.8550 705.947   47.603  766.700   66.663  642.737   67.997  56.446  2.4767 51.624  2.7622 4.822083       3.709960 
1 1 1 9   15 9  o 57.171  1.8072 787.511   49.216  740.883   68.147  838.344   71.155  55.399  2.5797 58.944  2.5315 -3.544674      3.614343 
1 1 1 9   15 10 o 39.141  2.0359 372.742   37.998  374.974   53.696  370.503   53.778  39.261  2.8681 39.020  2.8903 0.2407646      4.071824 
1 1 1 9   15 11 o 46.806  1.9477 536.240   43.416  559.133   60.882  512.552   61.931  47.860  2.6677 45.753  2.8386 2.107216       3.895401 
1 1 1 9   15 12 o 36.690  2.2098 334.753   38.558  324.522   52.340  346.896   57.020  36.123  3.0386 37.258  3.2094 -1.135609      4.419641 
1 1 1 9   15 13 o 15.388  4.3141 58.532    41.994  58.341    47.434  59.224    90.308  14.683  5.2950 16.093  6.8123 -1.409953      8.628112 
1 1 1 9   15 14 o 11.899  3.4243 30.714    31.066  42.963    41.882  15.732    46.321  12.715  4.8957 11.084  4.7891 1.630788       6.848582 
1 1 1 9   15 15 o 11.599  3.3785 33.347    31.510  56.339    43.677  8.3921    45.504  13.112  5.0114 10.086  4.5325 3.025829       6.757035 
1 1 1 9   16 0  o 6.1693  2.0780 -31.8483  16.893  -38.0968  23.606  -25.2897  24.184  5.8067  2.8066 6.5319  3.0652 -0.7252421     4.155955 
1 1 1 9   16 1  o 45.162  1.6423 487.604   35.344  476.359   48.910  499.893   51.131  44.619  2.2988 45.705  2.3461 -1.085548      3.284593 
1 1 1 9   16 2  o 41.539  1.7409 411.925   34.235  402.371   45.520  424.366   51.945  40.997  2.3284 42.082  2.5886 -1.085373      3.481723 
1 1 1 9   16 3  o 40.917  1.8069 408.090   34.563  445.412   45.989  359.646   52.395  43.130  2.2361 38.705  2.8389 4.424736       3.613790 
1 1 1 9   16 4  o 63.710  2.2570 972.564   68.566  972.564   68.566  0.0000    0.0000  63.710  2.2570 ?       ?      ?              ?        
1 1 1 9   16 5  f 52.633  1.7496 669.382   43.544  707.420   58.988  623.836   64.547  54.314  2.2775 50.952  2.6566 3.362194       3.499282 
1 1 1 9   16 6  o 42.776  2.6682 472.530   49.108  371.747   85.531  522.092   59.980  38.970  4.6027 46.581  2.7003 -7.611565      5.336361 
1 1 1 9   16 7  o 60.288  2.5296 891.441   70.501  921.009   90.248  845.142   112.930 61.730  3.0659 58.846  4.0245 2.884193       5.059258 
1 1 1 9   16 8  o 57.716  1.8099 803.274   49.806  789.126   69.909  817.857   70.975  57.199  2.5631 58.233  2.5560 -1.033802      3.619702 
1 1 1 9   16 9  o 13.684  3.3636 41.517    27.014  30.205    36.255  55.637    40.505  12.325  4.5976 15.042  4.9109 -2.717036      6.727181 
1 1 1 9   16 10 o 26.703  2.5402 177.062   32.138  181.496   43.439  171.699   47.767  27.136  3.3570 26.270  3.8133 0.8667126      5.080388 
1 1 1 9   16 11 f 39.116  2.1166 379.592   39.294  399.242   54.024  357.519   57.257  40.275  2.8130 37.956  3.1635 2.319443       4.233245 
1 1 1 9   16 12 o 24.471  3.0014 156.275   33.887  126.543   44.930  195.498   51.606  21.503  4.5251 27.439  3.9441 -5.936443      6.002703 
1 1 1 9   16 13 o 18.629  4.1291 121.272   45.612  149.291   53.024  41.539    89.446  22.462  5.0705 14.795  6.5181 7.666888       8.258114 
1 1 1 9   16 14 o 20.127  3.4311 126.056   33.130  93.118    44.975  165.130   48.986  16.850  5.1340 23.404  4.5532 -6.554173      6.862234 
1 1 1 9   16 15 o 15.083  3.6271 85.411    31.406  78.080    45.831  91.901    43.121  14.341  5.1996 15.826  5.0584 -1.484917      7.254226 
1 1 1 9   17 0  o 33.125  1.8040 264.038   28.367  285.567   39.505  241.121   40.758  34.534  2.3989 31.715  2.6951 2.818842       3.608081 
1 1 1 9   17 1  o 57.902  1.6070 802.914   44.350  809.110   61.949  796.398   63.523  58.136  2.2346 57.669  2.3100 0.4665718      3.213961 
1 1 1 9   17 2  o 23.930  2.5022 151.762   25.580  195.266   33.871  94.011    39.026  28.538  2.4890 19.321  4.3416 9.216360       5.004467 
1 1 1 9   17 3  o 46.038  1.7273 505.781   37.712  484.964   50.351  532.381   56.917  44.975  2.3478 47.101  2.5341 -2.125858      3.454554 
1 1 1 9   17 4  o 47.564  2.3227 542.682   52.680  542.682   52.680  0.0000    0.0000  47.564  2.3227 ?       ?      ?              ?        
1 1 1 9   17 5  o 71.587  1.6929 1227.35   57.691  1175.34   78.818  1287.36   84.669  69.965  2.3625 73.209  2.4254 -3.244484      3.385802 
1 1 1 9   17 6  o 35.018  2.1473 296.285   35.757  296.467   48.796  296.074   52.548  35.047  2.9198 34.989  3.1495 0.5799103E-01  4.294681 
1 1 1 9   17 7  o 51.695  2.5567 628.938   61.280  561.803   76.629  748.041   102.066 48.083  3.3421 55.307  3.8701 -7.223392      5.113422 
1 1 1 9   17 8  o 29.238  2.4055 208.163   33.474  197.682   45.655  220.346   49.225  28.452  3.3651 30.023  3.4383 -1.571165      4.811026 
1 1 1 9   17 9  o 18.676  3.1096 95.241    29.482  134.688   38.958  42.378    45.099  23.375  3.4951 13.976  5.1441 9.399348       6.219120 
1 1 1 9   17 10 o 33.349  2.2827 273.602   36.140  240.904   49.159  312.057   53.312  31.163  3.3081 35.534  3.1463 -4.370760      4.565418 
1 1 1 9   17 11 o 11.720  3.3839 20.339    30.245  31.357    39.129  3.9840    47.671  12.285  4.7315 11.155  4.8391 1.129373       6.767839 
1 1 1 9   17 12 o 12.464  3.5099 31.170    31.203  20.279    41.285  45.680    47.652  11.333  4.6876 13.594  5.2252 -2.261003      7.019723 
1 1 1 9   17 13 o 18.314  4.4919 115.862   46.140  103.347   56.818  140.094   79.064  17.508  5.8213 19.120  6.8425 -1.612104      8.983744 
1 1 1 9   17 14 o 15.273  3.5515 79.070    31.052  107.033   45.253  54.188    42.686  17.638  5.0948 12.908  4.9493 4.730037       7.103007 
1 1 1 9   18 0  o 60.391  2.2473 873.530   64.717  873.530   64.717  0.0000    0.0000  60.391  2.2473 ?       ?      ?              ?        
1 1 1 9   18 1  o 32.782  1.8821 258.918   29.314  278.584   40.932  238.212   42.001  34.077  2.5190 31.488  2.7973 2.588428       3.764280 
1 1 1 9   18 2  o 41.238  2.3851 407.931   46.902  407.931   46.902  0.0000    0.0000  41.238  2.3851 ?       ?      ?              ?        
1 1 1 9   18 3  o 52.908  1.7412 667.327   43.517  638.882   57.235  706.300   66.996  51.601  2.3261 54.214  2.5915 -2.613094      3.482326 
1 1 1 9   18 4  o 56.022  1.7440 755.071   46.066  760.272   60.882  748.107   70.455  56.282  2.2685 55.763  2.6496 0.5191765      3.488068 
1 1 1 9   18 5  o 44.314  1.9039 472.323   39.642  468.314   51.727  478.028   61.709  44.125  2.4584 44.503  2.9079 -0.3776169     3.807825 
1 1 1 9   18 6  o 92.141  2.5358 2046.48   111.416 0.0000    0.0000  2046.48   111.416 ?       ?      92.141  2.5358 ?              ?        
1 1 1 9   18 7  o 29.116  3.6844 237.700   44.575  271.470   54.135  166.601   78.551  33.342  3.4049 24.890  6.5349 8.451393       7.368746 
1 1 1 9   18 8  o 20.830  3.1524 113.908   30.046  121.449   39.434  103.472   46.394  21.830  3.9329 19.831  4.9277 1.998795       6.304796 
1 1 1 9   18 9  o 63.618  1.8007 983.250   54.532  924.184   74.573  1051.14   79.948  61.576  2.5398 65.661  2.5534 -4.085476      3.601410 
1 1 1 9   18 10 o 30.580  2.3969 235.749   34.787  254.891   48.505  215.474   49.919  31.955  3.1832 29.205  3.5844 2.749460       4.793832 
1 1 1 9   18 11 o 18.621  3.6763 103.375   35.094  125.716   46.038  72.386    54.220  21.217  4.6764 16.026  5.6737 5.191427       7.352526 
1 1 1 9   18 12 o 25.417  2.9364 177.750   35.587  180.254   50.424  175.266   50.231  25.615  4.1283 25.218  4.1771 0.3965549      5.872879 
1 1 1 9   18 13 o 20.073  4.4501 146.629   45.824  122.291   56.907  191.516   77.282  18.386  5.8041 21.761  6.7474 -3.375090      8.900275 
1 1 1 9   19 0  o 39.776  1.7135 379.965   32.334  430.645   46.312  331.764   45.164  42.380  2.2917 37.173  2.5480 5.207008       3.426930 
1 1 1 9   19 1  o 49.433  2.2880 586.137   53.934  586.137   53.934  0.0000    0.0000  49.433  2.2880 ?       ?      ?              ?        
1 1 1 9   19 2  o 33.053  1.9482 263.147   30.480  264.743   40.787  261.128   45.871  33.186  2.5774 32.920  2.9221 0.2657585      3.896375 
1 1 1 9   19 3  o 26.007  2.3688 158.222   28.734  138.910   36.309  190.583   47.002  23.974  3.1760 28.039  3.5153 -4.064884      4.737564 
1 1 1 9   19 4  o 35.014  2.0792 289.949   33.890  269.445   42.859  324.158   55.361  33.434  2.6883 36.594  3.1725 -3.159992      4.158337 
1 1 1 9   19 5  o 35.280  2.1424 302.318   35.374  305.720   45.992  297.392   55.352  35.580  2.7108 34.981  3.3183 0.5987854      4.284822 
1 1 1 9   19 6  o 39.936  2.0383 389.994   38.286  408.591   50.915  365.794   58.080  41.105  2.5976 38.767  3.1418 2.337967       4.076528 
1 1 1 9   19 7  o 31.454  3.5320 248.102   47.968  237.512   57.682  271.845   86.371  30.948  3.9087 31.961  5.8840 -1.013184      7.063964 
1 1 1 9   19 8  o 15.708  3.3110 60.324    25.933  48.116    32.245  82.682    43.636  13.789  4.3707 17.626  4.9746 -3.836597      6.621944 
1 1 1 9   19 9  o 17.384  3.3377 79.960    31.122  126.132   44.297  34.953    43.734  21.767  4.4185 13.001  5.0037 8.766162       6.675349 
1 1 1 9   19 10 o 42.085  2.9749 444.371   59.701  0.0000    0.0000  444.371   59.701  ?       ?      42.085  2.9749 ?              ?        
1 1 1 9   19 11 o 28.145  4.0114 255.776   50.476  185.984   82.544  297.460   63.793  23.087  6.9377 33.203  4.0291 -10.11559      8.022818 
1 1 1 9   19 12 o 30.671  2.4966 255.413   36.239  295.452   52.408  218.730   50.164  33.200  3.3104 28.142  3.7382 5.058701       4.993248 
1 1 1 9   19 13 o 15.606  3.7582 94.588    41.492  144.903   52.920  14.298    66.850  19.986  5.4172 11.225  5.2105 8.760532       7.516404 
1 1 1 9   20 0  o 43.771  1.7099 460.645   35.558  511.077   50.710  411.860   49.875  46.145  2.3046 41.396  2.5266 4.748310       3.419760 
1 1 1 9   20 1  o 19.746  2.6296 96.728    24.108  100.527   32.694  92.201    35.691  20.380  3.3642 19.112  4.0425 1.267588       5.259246 
1 1 1 9   20 2  o 32.705  2.6325 257.594   41.055  257.594   41.055  0.0000    0.0000  32.705  2.6325 ?       ?      ?              ?        
1 1 1 9   20 3  o 25.567  2.3811 159.626   28.518  164.028   37.330  153.456   44.195  26.039  3.0064 25.094  3.6933 0.9451027      4.762228 
1 1 1 9   20 4  o 43.792  2.5131 462.599   52.480  462.599   52.480  0.0000    0.0000  43.792  2.5131 ?       ?      ?              ?        
1 1 1 9   20 5  f 37.947  2.3909 353.613   43.031  329.178   62.674  375.402   59.185  36.642  3.5870 39.251  3.1621 -2.608734      4.781752 
1 1 1 9   20 6  o 12.588  3.3674 31.204    26.925  33.167    33.348  27.528    45.638  12.322  4.4402 12.854  5.0638 -0.5314484     6.734820 
1 1 1 9   20 7  o 27.260  4.0565 220.584   46.376  245.440   54.316  153.721   89.086  31.398  3.6278 23.121  7.2568 8.276712       8.113031 
1 1 1 9   20 8  o 13.713  3.3806 46.387    28.115  60.715    36.014  24.028    44.987  15.139  4.5900 12.288  4.9645 2.851011       6.761259 
1 1 1 9   20 9  o 25.898  2.6865 172.990   32.910  172.962   43.948  173.027   49.657  26.024  3.5414 25.772  4.0406 0.2520409      5.372902 
1 1 1 9   20 10 o 44.130  3.0607 497.478   64.407  0.0000    0.0000  497.478   64.407  ?       ?      44.130  3.0607 ?              ?        
1 1 1 9   20 11 o 12.779  3.9537 31.403    42.287  23.574    84.273  34.038    48.887  13.300  6.0529 12.259  5.0881 1.041215       7.907361 
1 1 1 9   20 12 o 18.043  3.4993 108.984   30.946  110.834   45.767  107.426   42.004  18.000  5.0997 18.087  4.7931 -0.8716202E-01 6.998611 
1 1 1 9   21 0  o 39.930  3.6580 387.729   69.650  387.729   69.650  0.0000    0.0000  39.930  3.6580 ?       ?      ?              ?        
1 1 1 9   21 1  o 58.670  1.6481 827.018   46.084  800.687   63.896  855.565   66.530  57.700  2.3223 59.641  2.3393 -1.940807      3.296285 
1 1 1 9   21 2  o 53.411  1.7226 685.477   43.773  661.047   59.541  714.212   64.574  52.391  2.3833 54.432  2.4878 -2.041576      3.445206 
1 1 1 9   21 3  o 27.544  2.3088 187.260   29.868  205.177   40.285  165.389   44.509  29.088  2.9044 26.001  3.5899 3.087143       4.617647 
1 1 1 9   21 4  o 28.175  3.1611 201.029   39.184  199.963   66.586  201.594   48.465  27.696  5.2336 28.654  3.5470 -0.9583988     6.322299 
1 1 1 9   21 5  o 33.578  3.2965 281.599   52.414  329.923   79.241  244.011   69.886  36.131  4.5992 31.025  4.7239 5.106573       6.593060 
1 1 1 9   21 6  f 15.600  3.8766 60.429    38.450  0.0235    70.641  85.858    45.835  13.297  5.8270 17.903  5.1143 -4.605872      7.753106 
1 1 1 9   21 7  o 23.228  6.4355 157.364   73.738  0.0000    0.0000  157.364   73.738  ?       ?      23.228  6.4355 ?              ?        
1 1 1 9   21 8  o 10.354  3.3726 -21.3612  32.626  -0.9111   65.926  -27.9942  37.546  12.415  5.5259 8.2934  3.8680 4.121329       6.745189 
1 1 1 9   21 9  o 15.925  3.6889 75.174    39.398  -15.9046  70.048  117.319   47.650  11.797  5.4249 20.053  5.0002 -8.255631      7.377831 
1 1 1 9   21 10 o 9.7204  3.2676 -48.3960  32.040  29.906    67.943  -70.7890  36.334  13.002  5.7056 6.4393  3.1868 6.562257       6.535282 
1 1 1 9   21 11 o 10.042  3.3876 -23.5266  37.072  16.424    75.440  -36.2453  42.566  12.042  5.5703 8.0430  3.8569 3.998749       6.775241 
1 1 1 9   22 0  o 33.903  1.9085 277.911   30.836  284.701   43.264  270.901   43.962  34.333  2.6426 33.472  2.7543 0.8609886      3.816955 
1 1 1 9   22 1  o 29.977  2.0786 218.642   29.590  226.305   40.515  209.881   43.318  30.569  2.7794 29.385  3.0915 1.184139       4.157265 
1 1 1 9   22 2  o 8.3884  2.6780 -15.6690  22.860  -8.6382   30.917  -24.1491  33.954  8.6005  3.8083 8.1763  3.7661 0.4242649      5.356033 
1 1 1 9   22 3  o 30.093  2.1807 222.065   31.065  228.282   41.869  214.450   46.335  30.613  2.8682 29.573  3.2857 1.039732       4.361485 
1 1 1 9   22 4  o 25.895  2.7433 177.094   31.219  226.986   42.671  119.629   45.795  30.450  2.9387 21.340  4.6332 9.110285       5.486589 
1 1 1 9   22 5  o 13.201  3.4594 37.605    30.440  56.015    37.121  -0.1940   53.189  14.737  4.6915 11.664  5.0852 3.072657       6.918777 
1 1 1 9   22 6  o 40.667  1.9730 409.102   38.177  422.687   52.886  394.320   55.166  41.429  2.6771 39.905  2.8991 1.524002       3.946081 
1 1 1 9   22 7  o 34.247  3.3387 331.014   49.134  371.311   62.349  264.983   79.813  38.187  3.4240 30.306  5.7328 7.880657       6.677498 
1 1 1 9   22 8  o 14.661  2.5629 40.493    28.315  125.499   37.781  -68.4423  42.769  21.897  3.6182 7.4247  3.6308 14.47267       5.125854 
1 1 1 9   22 9  o 14.851  4.0290 48.928    34.847  27.731    39.595  121.757   73.392  11.412  4.6407 18.289  6.5875 -6.877181      8.057996 
1 1 1 9   22 10 o 21.129  3.2251 139.862   32.105  161.765   43.508  113.676   47.571  23.870  3.8224 18.389  5.1955 5.480862       6.450157 
1 1 1 9   22 11 o 9.1459  3.1534 -40.2640  39.326  0.7976    70.312  -58.9566  47.440  10.687  5.0780 7.6050  3.7403 3.081753       6.306868 
1 1 1 9   23 0  o 19.486  2.7382 96.096    24.909  112.251   35.176  79.846    35.279  21.390  3.4486 17.581  4.2541 3.809057       5.476394 
1 1 1 9   23 1  o 22.105  2.6674 123.516   27.268  134.007   37.555  111.816   39.658  23.353  3.3724 20.856  4.1337 2.496927       5.334850 
1 1 1 9   23 2  o 19.765  2.8096 101.161   25.889  130.150   36.451  71.652    36.777  22.981  3.3263 16.549  4.5288 6.432436       5.619101 
1 1 1 9   23 3  o 21.097  4.1208 115.674   39.968  115.674   39.968  0.0000    0.0000  21.097  4.1208 ?       ?      ?              ?        
1 1 1 9   23 4  o 23.354  2.8069 143.970   29.670  174.691   40.766  109.364   43.267  26.504  3.2255 20.205  4.5945 6.298960       5.613726 
1 1 1 9   23 5  f 19.426  4.3502 101.647   39.296  101.647   39.296  0.0000    0.0000  19.426  4.3502 ?       ?      ?              ?        
1 1 1 9   23 6  o 23.029  2.9713 148.546   30.726  183.349   41.139  104.639   46.207  26.890  3.2083 19.168  5.0022 7.722450       5.942682 
1 1 1 9   23 7  o 18.007  4.2306 101.489   40.866  102.394   48.496  99.272    75.896  18.461  5.2562 17.552  6.6305 0.9091377      8.461155 
1 1 1 9   23 8  f 16.498  3.1262 81.141    29.005  130.663   40.264  27.720    41.819  21.474  4.0812 11.522  4.7368 9.952296       6.252485 
1 1 1 9   23 9  o 30.605  2.4151 259.327   34.765  291.512   48.109  224.150   50.294  33.014  3.0560 28.196  3.7406 4.817255       4.830242 
1 1 1 9   23 10 o 7.4638  2.4941 -24.4361  24.049  -2.0720   33.258  -48.9426  34.815  8.3295  3.7954 6.5980  3.2368 1.731488       4.988153 
1 1 1 9   24 0  o 18.660  3.1552 111.942   28.354  137.910   32.195  22.200    59.852  23.738  2.8442 13.582  5.6331 10.15608       6.310405 
1 1 1 9   24 1  o 10.851  2.9613 21.522    21.658  23.336    29.048  19.251    32.500  10.871  4.1031 10.830  4.2711 0.4079533E-01  5.922678 
1 1 1 9   24 2  o 15.509  3.0271 63.856    23.896  82.975    33.226  43.369    34.394  17.761  4.0172 13.258  4.5294 4.503164       6.054160 
1 1 1 9   24 3  o 26.770  3.2476 179.411   41.456  179.411   41.456  0.0000    0.0000  26.770  3.2476 ?       ?      ?              ?        
1 1 1 9   24 4  o 11.798  3.0407 27.677    24.630  53.851    33.321  -3.8478   36.569  14.171  4.4366 9.4255  4.1593 4.745297       6.081329 
1 1 1 9   24 5  f 14.636  3.4829 56.936    28.076  47.937    35.491  71.986    45.899  13.413  4.6009 15.859  5.2302 -2.445827      6.965806 
1 1 1 9   24 6  o 12.409  3.2405 37.454    27.109  58.714    36.370  10.879    40.663  14.317  4.6526 10.502  4.5119 3.815533       6.481027 
1 1 1 9   24 7  f 20.035  3.3059 151.416   40.598  213.882   48.080  -3.7730   75.782  28.100  3.5882 11.971  5.5535 16.12925       6.611804 
1 1 1 9   24 8  o 16.403  3.2681 88.666    29.258  123.049   39.911  48.719    43.019  20.157  4.2843 12.650  4.9362 7.506992       6.536166 
1 1 1 9   24 9  o 8.3741  2.6371 -15.9214  24.761  30.734    33.403  -72.8365  36.893  10.545  4.2717 6.2033  3.0934 4.341530       5.274104 
1 1 1 9   25 0  o 32.050  1.9080 253.638   29.039  277.998   40.919  228.923   41.216  33.659  2.5494 30.441  2.8394 3.218588       3.815998 
1 1 1 9   25 1  o 10.661  2.9289 21.161    21.367  24.428    30.658  18.076    29.795  11.001  4.2000 10.321  4.0834 0.6796789      5.857888 
1 1 1 9   25 2  o 19.155  2.7935 98.001    24.674  106.954   35.070  89.225    34.720  20.115  3.7953 18.194  4.1001 1.921185       5.587093 
1 1 1 9   25 3  o 10.970  2.9870 20.665    23.514  42.987    33.192  -1.8221   33.315  12.864  4.4473 9.0756  3.9887 3.788568       5.973934 
1 1 1 9   25 4  o 9.5762  2.8355 1.7208    23.004  -21.6230  30.847  30.971    34.529  7.5415  3.5135 11.611  4.4515 -4.069479      5.671043 
1 1 1 9   25 5  o 10.625  3.4199 -3.7188   34.129  6.0706    65.128  -7.4246   40.071  11.946  5.3905 9.3031  4.2102 2.643112       6.839799 
1 1 1 9   25 6  f 18.004  2.9332 102.699   28.686  157.278   38.399  33.774    43.152  24.187  3.3293 11.821  4.8301 12.36576       5.866351 
1 1 1 9   25 7  o 20.297  3.4944 160.076   39.963  210.110   49.260  63.743    68.352  26.989  3.8275 13.604  5.8474 13.38557       6.988737 
1 1 1 9   26 0  o 11.202  2.9564 28.224    21.192  29.044    30.606  27.469    29.371  11.326  4.2244 11.079  4.1371 0.2477055      5.912766 
1 1 1 9   26 1  o 23.459  2.3043 141.771   25.521  121.718   36.382  161.200   35.811  21.681  3.5190 25.237  2.9757 -3.556246      4.608536 
1 1 1 9   26 2  o 20.324  2.6704 111.234   25.187  129.336   35.919  93.724    35.327  22.309  3.3766 18.339  4.1381 3.969788       5.340882 
1 1 1 9   26 3  o 12.028  3.0507 36.597    22.983  20.869    32.040  53.269    32.988  10.406  4.1948 13.651  4.4307 -3.244279      6.101375 
1 1 1 9   26 4  o 11.526  3.1431 33.571    24.664  40.547    33.929  25.755    35.917  12.130  4.4623 10.921  4.4276 1.209277       6.286124 
1 1 1 9   26 5  o 10.270  3.1833 7.4951    32.230  -43.7080  54.777  34.609    39.861  8.9836  4.3253 11.557  4.6717 -2.573457      6.366597 
1 1 1 9   26 6  o 9.3514  2.8021 13.446    22.621  28.907    30.395  -5.7475   33.867  10.422  4.1241 8.2804  3.7945 2.142115       5.604125 
1 1 1 9   27 0  o 19.903  2.6117 109.757   23.723  146.610   33.526  72.796    33.575  23.897  2.9420 15.909  4.3161 7.988353       5.223441 
1 1 1 9   27 1  o 9.5769  2.7604 15.867    19.917  19.035    27.428  12.333    28.969  9.7975  3.9047 9.3562  3.9029 0.4412794      5.520768 
1 1 1 9   27 2  o 12.645  3.0963 45.757    23.259  57.629    32.546  33.365    33.251  13.898  4.3896 11.391  4.3680 2.507153       6.192575 
1 1 1 9   27 3  o 11.620  2.9175 32.397    22.526  4.0953    30.772  65.072    33.064  8.7295  3.8351 14.510  4.3978 -5.780720      5.835099 
1 1 1 9   27 4  o 10.472  2.9953 25.731    23.471  13.708    31.972  39.783    34.565  9.3523  4.0090 11.593  4.4516 -2.240215      5.990697 
1 1 1 9   27 5  o 7.2922  2.4812 -35.5135  23.342  -54.6254  28.969  -0.1397   39.411  5.6690  2.8126 8.9155  4.0884 -3.246458      4.962464 
1 1 1 9   28 0  o 6.2658  2.1161 -26.3775  17.697  -21.6143  25.639  -30.7123  24.459  6.5687  3.1051 5.9630  2.8758 0.6057630      4.232241 
1 1 1 9   28 1  o 15.387  3.0563 73.956    23.473  66.111    33.328  81.678    33.067  14.469  4.4219 16.304  4.2203 -1.835371      6.112597 
1 1 1 9   28 2  o 16.760  2.9270 88.267    24.062  116.309   34.327  61.179    33.737  19.848  3.7647 13.671  4.4828 6.176390       5.853964 
1 1 1 9   28 3  o 11.662  2.8886 40.445    22.627  68.396    30.963  8.4081    33.149  14.439  4.2269 8.8843  3.9382 5.555162       5.777185 
1 1 1 9   29 0  o 18.324  2.6719 106.815   23.499  153.067   32.721  57.553    33.769  23.636  2.9032 13.011  4.4864 10.62439       5.343802 
1 1 1 10  0  0  o 84.675  2.3984 1725.05   96.151  1844.56   134.096 1598.59   137.943 87.742  3.2148 81.607  3.5602 -0.000000      0.000000 
1 1 1 10  0  1  o 22.636  4.6863 152.077   43.471  158.913   55.895  141.613   69.154  24.068  5.6004 21.204  7.5154 -0.000000      0.000000 
1 1 1 10  0  2  o 122.344 2.6028 3583.13   151.400 3794.56   216.250 3379.86   212.036 125.903 3.6087 118.785 3.7519 -0.000000      0.000000 
1 1 1 10  0  3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 10  0  4  o 70.953  2.3376 1210.90   78.623  1189.48   113.084 1230.95   109.388 70.327  3.3901 71.580  3.2196 -0.000000      0.000000 
1 1 1 10  0  5  o 35.604  4.6762 318.622   75.595  318.622   75.595  0.0000    0.0000  35.604  4.6762 35.604  4.6762 -0.000000      0.000000 
1 1 1 10  0  6  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 10  0  7  o 51.458  2.6086 654.305   61.907  575.092   93.579  715.954   82.554  48.480  4.1162 54.437  3.2057 -0.000000      0.000000 
1 1 1 10  0  8  o 25.377  4.2233 166.638   43.664  270.433   72.799  108.318   54.569  32.418  5.0821 18.336  6.7468 -0.000000      0.000000 
1 1 1 10  0  9  o 53.939  2.6323 676.880   65.377  868.775   107.375 563.834   82.414  59.805  3.8004 48.074  3.6432 -0.000000      0.000000 
1 1 1 10  0  10 o 25.407  4.7285 178.322   46.860  205.814   83.253  165.573   56.693  26.292  7.6494 24.521  5.5607 -0.000000      0.000000 
1 1 1 10  0  11 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 10  0  12 o 20.095  4.8775 146.230   46.089  80.584    87.494  171.443   54.222  15.000  8.3175 25.190  5.0970 -0.000000      0.000000 
1 1 1 10  0  13 o 16.668  4.3207 103.191   46.302  -22.4240  83.914  158.176   55.518  9.7180  6.5080 23.618  5.6850 -0.000000      0.000000 
1 1 1 10  0  14 o 20.804  4.2614 172.759   48.197  24.864    89.374  233.407   57.232  11.627  7.3878 29.981  4.2497 -0.000000      0.000000 
1 1 1 10  0  15 o 13.811  5.2201 76.157    45.424  85.690    76.886  71.045    56.300  14.318  7.8483 13.304  6.8850 -0.000000      0.000000 
1 1 1 10  0  16 o 6.5838  4.6282 -48.6139  56.268  0.0000    0.0000  -48.6139  56.268  6.5838  4.6282 6.5838  4.6282 -0.000000      0.000000 
1 1 1 10  0  17 o 13.697  5.3304 98.827    50.795  91.817    78.733  103.825   66.481  12.996  7.6029 14.397  7.4732 -0.000000      0.000000 
1 1 1 10  1  0  o 150.855 2.0254 5433.58   145.698 5433.21   206.030 5433.96   206.068 150.850 2.8642 150.860 2.8645 -0.1045227E-01 4.050820 
1 1 1 10  1  1  o 100.074 1.7318 2390.72   82.644  2388.63   116.918 2392.79   116.835 100.030 2.4511 100.117 2.4473 -0.8723450E-01 3.463691 
1 1 1 10  1  2  o 81.214  1.6569 1574.60   64.159  1609.24   91.043  1540.43   90.430  82.102  2.3255 80.326  2.3609 1.775963       3.313851 
1 1 1 10  1  3  o 44.012  1.7870 462.806   37.487  447.264   53.085  478.266   52.945  43.273  2.5726 44.751  2.4811 -1.477417      3.574095 
1 1 1 10  1  4  o 115.708 1.7973 3198.50   99.164  3203.52   139.941 3193.44   140.540 115.799 2.5343 115.616 2.5492 0.1836548      3.594580 
1 1 1 10  1  5  f 109.158 2.5608 2853.29   133.244 2963.00   190.632 2748.49   186.315 111.212 3.5947 107.103 3.6481 4.108780       5.121543 
1 1 1 10  1  6  o 49.583  1.7223 587.959   40.705  595.639   57.013  579.974   58.134  49.916  2.3953 49.251  2.4754 0.6652031      3.444505 
1 1 1 10  1  7  o 54.478  1.7105 710.222   44.411  680.783   62.651  739.956   62.963  53.340  2.4631 55.617  2.3741 -2.276886      3.421031 
1 1 1 10  1  8  o 54.858  1.7406 721.638   45.477  753.264   63.821  689.015   64.820  56.088  2.3862 53.628  2.5347 2.459972       3.481242 
1 1 1 10  1  9  o 67.344  1.7334 1087.68   55.656  1069.18   78.942  1105.96   78.478  66.770  2.4794 67.918  2.4232 -1.147705      3.466852 
1 1 1 10  1  10 o 33.651  2.1807 272.958   34.990  269.844   49.072  276.179   49.904  33.457  3.0758 33.846  3.0921 -0.3885193     4.361396 
1 1 1 10  1  11 o 17.887  5.7223 78.899    55.174  0.0000    0.0000  78.899    55.174  ?       ?      17.887  5.7223 ?              ?        
1 1 1 10  1  12 o 26.541  2.6116 172.269   33.041  177.461   46.707  167.068   46.747  26.952  3.6341 26.131  3.7516 0.8217144      5.223196 
1 1 1 10  1  13 f 12.811  3.4788 26.985    30.970  48.866    43.790  5.0885    43.806  14.489  5.1021 11.133  4.7302 3.356499       6.957525 
1 1 1 10  1  14 o 40.350  2.1417 401.980   41.190  391.587   58.504  412.194   58.003  39.809  3.0820 40.892  2.9746 -1.083183      4.283327 
1 1 1 10  1  15 o 12.243  3.4956 26.915    31.549  30.075    44.002  23.573    45.258  12.428  4.9480 12.058  4.9390 0.3704681      6.991161 
1 1 1 10  1  16 o 8.8725  2.9962 -43.9553  35.149  -37.5206  45.930  -53.0501  54.605  8.6826  4.1194 9.0625  4.3518 -0.3799133     5.992321 
1 1 1 10  1  17 o 15.219  3.8352 82.848    35.420  72.040    51.101  92.841    49.138  14.321  5.4332 16.118  5.4143 -1.797661      7.670379 
1 1 1 10  2  0  o 90.855  1.6912 1970.03   73.267  1947.14   103.248 1993.25   103.987 90.323  2.3972 91.387  2.3862 -1.063858      3.382387 
1 1 1 10  2  1  o 101.524 1.7302 2460.56   83.761  2477.30   118.648 2443.94   118.264 101.868 2.4425 101.180 2.4512 0.6887970      3.460386 
1 1 1 10  2  2  o 73.618  1.6433 1294.33   57.665  1333.30   81.385  1255.03   81.718  74.733  2.2838 72.503  2.3636 2.230095       3.286684 
1 1 1 10  2  3  o 69.157  1.6348 1142.39   53.888  1175.63   76.005  1108.79   76.415  70.171  2.2715 68.143  2.3517 2.027412       3.269530 
1 1 1 10  2  4  o 20.266  2.8696 101.031   27.162  77.620    38.070  125.304   38.765  17.652  4.5072 22.879  3.5531 -5.227934      5.739285 
1 1 1 10  2  5  o 102.673 2.5238 2523.35   123.484 2655.49   177.254 2398.75   172.124 105.287 3.5305 100.058 3.6075 5.229401       5.047654 
1 1 1 10  2  6  o 40.888  1.8291 399.648   35.652  411.780   51.063  388.110   49.799  41.493  2.5808 40.282  2.5925 1.210773       3.658107 
1 1 1 10  2  7  o 80.261  1.6728 1541.25   64.014  1513.52   90.629  1568.87   90.430  79.538  2.3895 80.985  2.3417 -1.446938      3.345634 
1 1 1 10  2  8  o 95.391  1.7377 2179.69   79.009  2097.48   111.295 2263.20   112.181 93.571  2.4943 97.211  2.4201 -3.639740      3.475398 
1 1 1 10  2  9  o 35.962  2.1190 311.025   36.308  328.035   51.704  294.475   51.000  36.939  2.9353 34.986  3.0570 1.952774       4.238066 
1 1 1 10  2  10 o 31.279  2.2501 236.665   33.361  268.656   47.512  205.555   46.853  33.392  2.9838 29.167  3.3687 4.225342       4.500182 
1 1 1 10  2  11 o 80.379  3.3195 1564.97   127.233 0.0000    0.0000  1564.97   127.233 ?       ?      80.379  3.3195 ?              ?        
1 1 1 10  2  12 o 48.066  1.9802 558.861   45.377  566.912   65.028  551.220   63.351  48.399  2.8176 47.733  2.7833 0.6659508      3.960496 
1 1 1 10  2  13 o 28.480  3.0146 209.132   38.006  288.185   54.740  135.558   52.809  34.256  3.3511 22.703  5.0121 11.55346       6.029160 
1 1 1 10  2  14 o 22.912  3.3202 139.763   35.062  158.963   50.351  121.688   48.854  24.583  4.4596 21.240  4.9200 3.342381       6.640400 
1 1 1 10  2  15 o 25.054  3.0537 168.291   35.546  155.533   50.816  180.516   49.741  23.784  4.6473 26.323  3.9627 -2.539785      6.107378 
1 1 1 10  2  16 o 13.089  3.5747 27.669    38.572  88.239    51.253  -51.4501  58.578  16.715  5.5275 9.4635  4.5345 7.251523       7.149480 
1 1 1 10  2  17 o 13.030  3.7079 54.641    35.461  48.514    51.995  59.969    48.488  12.654  5.2494 13.407  5.2381 -0.7533150     7.415789 
1 1 1 10  3  0  o 114.603 1.7939 3135.19   98.032  3146.96   138.815 3123.49   138.464 114.817 2.5354 114.388 2.5385 0.4291077      3.587771 
1 1 1 10  3  1  o 136.736 2.7219 4465.02   177.475 4465.02   177.475 0.0000    0.0000  136.736 2.7219 ?       ?      ?              ?        
1 1 1 10  3  2  o 62.123  1.6528 921.558   48.952  938.792   69.066  904.162   69.392  62.707  2.3097 61.538  2.3647 1.169434       3.305582 
1 1 1 10  3  3  o 54.979  1.6753 721.514   43.911  706.185   61.331  737.635   62.898  54.381  2.3651 55.578  2.3733 -1.197403      3.350560 
1 1 1 10  3  4  o 48.645  2.1177 564.375   46.157  561.584   56.284  570.108   80.658  48.486  2.4344 48.804  3.4658 -0.3186264     4.235320 
1 1 1 10  3  5  o 15.694  3.3512 59.611    32.984  99.339    39.441  -32.8190  60.159  19.965  4.2718 11.422  5.1648 8.543796       6.702490 
1 1 1 10  3  6  o 53.666  1.6972 688.588   43.425  687.661   60.841  689.551   62.002  53.630  2.3790 53.701  2.4212 -0.7099915E-01 3.394429 
1 1 1 10  3  7  f 47.024  1.7858 529.689   40.008  554.435   56.477  504.763   56.682  48.132  2.4607 45.916  2.5888 2.215851       3.571656 
1 1 1 10  3  8  o 133.907 1.9361 4300.37   123.620 4253.96   174.329 4347.31   175.326 133.178 2.7451 134.636 2.7309 -1.457397      3.872107 
1 1 1 10  3  9  o 44.069  1.8943 466.344   39.802  467.710   55.865  464.936   56.721  44.137  2.6543 44.000  2.7034 0.1367722      3.788621 
1 1 1 10  3  10 o 31.056  2.3741 234.430   34.826  197.631   49.205  271.370   49.299  28.567  3.6122 33.545  3.0819 -4.978601      4.748271 
1 1 1 10  3  11 o 43.148  3.5633 452.212   73.315  0.0000    0.0000  452.212   73.315  ?       ?      43.148  3.5633 ?              ?        
1 1 1 10  3  12 o 31.255  2.5364 237.685   37.537  279.299   54.957  201.293   51.393  33.846  3.4052 28.664  3.7601 5.181986       5.072787 
1 1 1 10  3  13 o 39.661  2.2461 383.870   42.346  429.080   61.924  344.155   58.038  41.871  3.1015 37.451  3.2499 4.419224       4.492290 
1 1 1 10  3  14 o 35.061  2.3620 307.783   39.269  283.246   56.901  330.098   54.263  33.623  3.5490 36.499  3.1177 -2.876598      4.723914 
1 1 1 10  3  15 o 15.258  3.7546 63.606    33.537  59.090    47.720  68.014    47.143  14.873  5.3166 15.643  5.3030 -0.7698898     7.509207 
1 1 1 10  3  16 o 9.2738  3.1698 -81.3623  45.984  -264.0661 89.725  -16.2799  53.552  8.3641  4.2493 10.184  4.7045 -1.819392      6.339505 
1 1 1 10  3  17 o 10.480  3.3176 11.551    34.764  -8.2383   52.104  27.429    46.671  9.7996  4.5659 11.160  4.8144 -1.360134      6.635208 
1 1 1 10  4  0  o 62.436  2.3655 930.498   70.426  930.498   70.426  0.0000    0.0000  62.436  2.3655 ?       ?      ?              ?        
1 1 1 10  4  1  o 135.087 1.9155 4357.91   123.378 4449.75   175.282 4267.73   173.695 136.498 2.6930 133.675 2.7249 2.823532       3.831095 
1 1 1 10  4  2  o 94.975  1.6975 2153.12   76.862  2092.02   107.689 2216.56   109.738 93.601  2.4127 96.348  2.3885 -2.747147      3.395056 
1 1 1 10  4  3  o 80.110  1.6444 1532.58   62.814  1541.46   88.517  1523.57   89.151  80.344  2.3104 79.875  2.3406 0.4691315      3.288849 
1 1 1 10  4  4  o 19.937  3.3280 101.505   29.926  109.851   35.800  82.147    54.523  21.420  3.5049 18.453  5.6585 2.967167       6.656046 
1 1 1 10  4  5  o 99.696  2.1332 2361.34   95.347  2328.65   116.090 2429.10   167.137 98.705  2.4665 100.687 3.4811 -1.982819      4.266318 
1 1 1 10  4  6  o 30.879  2.0454 228.321   30.117  228.291   42.334  228.352   42.853  30.878  2.8752 30.881  2.9101 -0.2534866E-02 4.090894 
1 1 1 10  4  7  o 49.446  1.7499 585.489   41.238  575.358   58.937  595.205   57.720  49.023  2.5212 49.869  2.4273 -0.8458595     3.499716 
1 1 1 10  4  8  o 134.168 1.9428 4316.52   124.263 4183.23   173.807 4455.89   177.727 132.046 2.7603 136.289 2.7347 -4.243301      3.885601 
1 1 1 10  4  9  o 34.090  2.1874 281.501   35.312  313.303   49.349  248.130   50.552  36.098  2.8669 32.081  3.3045 4.017197       4.374765 
1 1 1 10  4  10 o 56.166  1.8372 758.187   49.158  804.386   70.237  713.828   68.824  57.852  2.5460 54.480  2.6492 3.371677       3.674317 
1 1 1 10  4  11 o 20.805  5.4364 111.764   54.532  0.0000    0.0000  111.764   54.532  ?       ?      20.805  5.4364 ?              ?        
1 1 1 10  4  12 o 50.940  1.9759 628.390   47.949  665.661   68.402  592.380   67.234  52.441  2.7354 49.438  2.8520 3.002956       3.951702 
1 1 1 10  4  13 o 23.447  3.4627 141.881   37.061  162.648   57.890  127.459   48.243  24.842  5.0589 22.053  4.7295 2.788946       6.925319 
1 1 1 10  4  14 o 16.736  3.4654 73.372    33.363  21.233    48.858  118.925   45.669  12.437  5.1173 21.035  4.6742 -8.598424      6.930708 
1 1 1 10  4  15 o 19.346  3.6502 107.658   35.870  69.133    50.004  148.496   51.483  15.707  5.4569 22.985  4.8496 -7.278666      7.300450 
1 1 1 10  4  16 o 9.9549  3.4503 -66.5543  46.156  -61.9828  91.881  -68.0974  53.380  11.467  5.5410 8.4430  4.1129 3.023787       6.900640 
1 1 1 10  4  17 f 9.8335  3.1825 -1.3353   33.665  20.949    49.817  -20.0654  45.671  10.872  4.8233 8.7946  4.1533 2.077759       6.365012 
1 1 1 10  5  0  o 41.943  1.8199 420.093   36.395  416.095   51.709  424.017   51.234  41.745  2.5976 42.141  2.5496 -0.3966103     3.639800 
1 1 1 10  5  1  o 114.950 2.5315 3155.35   138.760 3155.35   138.760 0.0000    0.0000  114.950 2.5315 ?       ?      ?              ?        
1 1 1 10  5  2  o 74.469  1.6535 1324.20   58.709  1326.88   82.468  1321.46   83.598  74.546  2.3200 74.392  2.3566 0.1540527      3.306925 
1 1 1 10  5  3  o 42.860  1.7861 439.138   36.463  446.108   50.634  431.629   52.553  43.216  2.4571 42.505  2.5929 0.7115555      3.572128 
1 1 1 10  5  4  o 85.677  2.0130 1692.86   77.379  1581.98   93.275  1937.61   138.575 81.373  2.4038 89.981  3.2296 -8.608788      4.026027 
1 1 1 10  5  5  o 14.098  3.7140 37.503    31.316  41.832    36.745  26.011    59.865  13.736  4.6817 14.461  5.7669 -0.7244167     7.428023 
1 1 1 10  5  6  o 53.323  2.4445 680.121   62.157  0.0000    0.0000  680.121   62.157  ?       ?      53.323  2.4445 ?              ?        
1 1 1 10  5  7  o 16.396  3.4337 65.249    28.377  71.354    44.564  61.086    36.802  17.044  5.0922 15.748  4.6077 1.295925       6.867414 
1 1 1 10  5  8  o 117.233 2.2263 3326.50   118.640 3231.46   199.163 3378.77   147.707 115.771 3.6077 118.695 2.6097 -2.923958      4.452608 
1 1 1 10  5  9  o 48.333  1.8585 561.085   42.833  567.630   60.672  554.582   60.478  48.616  2.6171 48.051  2.6395 0.5650024      3.717006 
1 1 1 10  5  10 o 57.500  2.5664 794.950   70.368  0.0000    0.0000  794.950   70.368  ?       ?      57.500  2.5664 ?              ?        
1 1 1 10  5  11 f 43.892  3.3062 444.737   63.166  552.666   121.273 404.555   73.996  47.061  5.4041 40.723  3.8106 6.338017       6.612490 
1 1 1 10  5  12 o 57.126  2.7762 790.949   75.625  0.0000    0.0000  790.949   75.625  ?       ?      57.126  2.7762 ?              ?        
1 1 1 10  5  13 o 18.751  3.5933 93.360    33.595  69.778    47.465  117.033   47.556  16.462  5.3119 21.040  4.8407 -4.578180      7.186673 
1 1 1 10  5  14 o 31.822  3.6871 256.141   55.950  0.0000    0.0000  256.141   55.950  ?       ?      31.822  3.6871 ?              ?        
1 1 1 10  5  15 o 28.859  2.8276 219.515   38.814  199.526   53.667  241.438   56.203  27.408  4.1062 30.310  3.8885 -2.902018      5.655209 
1 1 1 10  5  16 o 19.309  4.3811 147.416   53.139  58.121    100.351 182.211   62.642  14.922  6.7161 23.695  5.6276 -8.773367      8.762193 
1 1 1 10  5  17 o 12.558  3.6067 46.069    35.709  85.661    52.100  10.992    49.038  14.868  5.5183 10.247  4.6457 4.620723       7.213470 
1 1 1 10  6  0  o 136.318 2.3537 4463.51   144.502 4376.43   248.074 4508.23   177.776 135.247 3.8465 137.389 2.7136 -2.141296      4.707366 
1 1 1 10  6  1  o 77.603  2.3385 1437.88   86.538  0.0000    0.0000  1437.88   86.538  ?       ?      77.603  2.3385 ?              ?        
1 1 1 10  6  2  o 56.027  2.4301 749.669   64.925  0.0000    0.0000  749.669   64.925  ?       ?      56.027  2.4301 ?              ?        
1 1 1 10  6  3  o 77.011  2.0002 1404.43   69.376  1457.76   120.782 1378.17   84.751  78.060  3.2448 75.961  2.3398 2.099045       4.000414 
1 1 1 10  6  4  o 45.472  3.5846 495.409   77.725  0.0000    0.0000  495.409   77.725  ?       ?      45.472  3.5846 ?              ?        
1 1 1 10  6  5  o 34.437  2.4547 259.924   38.413  206.080   46.526  375.227   68.084  29.324  3.3273 39.551  3.6100 -10.22668      4.909491 
1 1 1 10  6  6  f 67.299  1.6645 1083.42   53.411  1097.92   75.463  1068.87   75.607  67.752  2.3358 66.846  2.3719 0.9056473      3.328951 
1 1 1 10  6  7  o 47.159  1.7632 532.732   39.643  545.712   56.091  519.776   56.036  47.736  2.4641 46.583  2.5227 1.153107       3.526449 
1 1 1 10  6  8  o 116.494 1.8436 3253.23   102.355 3108.73   142.771 3406.04   146.819 113.828 2.6303 119.160 2.5839 -5.332008      3.687149 
1 1 1 10  6  9  o 32.862  2.2342 260.849   34.938  272.024   48.607  248.905   50.253  33.605  3.0333 32.118  3.2812 1.487518       4.468442 
1 1 1 10  6  10 o 37.206  2.1623 335.303   38.138  377.673   54.044  293.272   53.827  39.584  2.8632 34.828  3.2411 4.755360       4.324630 
1 1 1 10  6  11 f 23.499  4.3535 162.347   50.379  57.581    103.976 194.488   57.591  18.872  7.5745 28.126  4.2940 -9.254419      8.706945 
1 1 1 10  6  12 o 46.032  2.0743 516.302   45.335  573.359   64.335  460.028   63.893  48.611  2.7755 43.454  3.0835 5.156818       4.148630 
1 1 1 10  6  13 o 24.845  2.9809 158.247   33.869  201.111   49.137  119.449   46.748  28.439  3.6233 21.252  4.7343 7.187401       5.961724 
1 1 1 10  6  14 o 18.427  3.5755 94.879    33.400  120.338   46.126  66.816    48.427  21.026  4.7167 15.829  5.3748 5.196975       7.150912 
1 1 1 10  6  15 o 11.682  3.4750 16.968    33.209  1.3100    45.253  35.242    48.888  10.496  4.6296 12.868  5.1835 -2.371614      6.949995 
1 1 1 10  6  16 o 15.071  4.0166 67.054    51.927  -101.2554 98.381  132.051   61.137  10.829  5.3377 19.312  6.0035 -8.483137      8.033226 
1 1 1 10  6  17 o 10.076  3.2098 11.820    32.891  -3.8510   46.796  27.119    46.238  9.3499  4.3466 10.801  4.7243 -1.451363      6.419595 
1 1 1 10  7  0  o 37.342  2.6752 333.061   47.636  333.061   47.636  0.0000    0.0000  37.342  2.6752 ?       ?      ?              ?        
1 1 1 10  7  1  o 29.045  2.1742 203.852   29.760  233.134   41.367  172.438   42.845  31.237  2.7771 26.852  3.3461 4.384962       4.348464 
1 1 1 10  7  2  o 62.141  1.6483 921.106   48.809  893.485   67.517  951.342   70.642  61.167  2.3148 63.114  2.3472 -1.947880      3.296639 
1 1 1 10  7  3  o 82.077  1.6588 1607.91   64.886  1535.90   90.422  1684.36   93.166  80.183  2.3649 83.971  2.3267 -3.788521      3.317574 
1 1 1 10  7  4  o 41.094  2.6549 404.594   51.941  398.273   71.219  411.776   75.917  40.757  3.6644 41.431  3.8426 -0.6737328     5.309797 
1 1 1 10  7  5  o 16.611  3.7580 62.700    31.071  59.957    36.457  69.982    59.397  15.640  4.5890 17.582  5.9525 -1.941976      7.516046 
1 1 1 10  7  6  o 82.271  2.3998 1619.65   94.147  0.0000    0.0000  1619.65   94.147  ?       ?      82.271  2.3998 ?              ?        
1 1 1 10  7  7  o 43.167  1.8666 446.550   38.408  440.857   53.486  452.611   55.189  42.885  2.6155 43.449  2.6638 -0.5636292     3.733157 
1 1 1 10  7  8  o 41.002  2.0164 404.421   39.347  374.624   55.529  434.472   55.763  39.472  2.9502 42.532  2.7495 -3.059650      4.032762 
1 1 1 10  7  9  f 21.237  4.1557 115.314   38.972  103.763   83.073  118.573   44.129  20.794  7.0396 21.680  4.4185 -0.8856907     8.311394 
1 1 1 10  7  10 o 65.083  2.6764 1145.02   70.830  791.483   129.134 1297.15   84.710  56.709  4.7754 73.457  2.4184 -16.74763      5.352808 
1 1 1 10  7  11 o 31.110  4.2201 269.228   48.504  216.010   107.237 282.916   54.385  28.116  7.7494 34.104  3.3442 -5.987886      8.440241 
1 1 1 10  7  12 o 33.222  3.9092 271.604   51.835  318.431   107.010 257.248   59.251  34.186  6.8036 32.257  3.8520 1.928970       7.818382 
1 1 1 10  7  13 o 16.958  3.6711 75.068    33.270  98.379    47.812  53.186    46.324  19.094  5.1382 14.822  5.2447 4.271783       7.342186 
1 1 1 10  7  14 o 34.986  2.4663 313.132   40.714  343.042   55.809  279.106   59.526  36.973  3.1654 33.000  3.7828 3.973526       4.932516 
1 1 1 10  7  15 o 11.715  3.7580 -19.7159  38.689  -43.0327  44.429  53.449    78.701  8.3951  4.0024 15.034  6.3616 -6.639032      7.515966 
1 1 1 10  7  16 o 12.128  3.9709 -2.2069   45.116  77.362    92.908  -26.7588  51.609  14.924  6.6054 9.3311  4.4092 5.592896       7.941787 
1 1 1 10  8  0  o 140.590 2.7540 4722.24   184.632 4722.24   184.632 0.0000    0.0000  140.590 2.7540 ?       ?      ?              ?        
1 1 1 10  8  1  o 97.558  1.7033 2272.94   79.235  2261.76   111.296 2284.44   112.830 97.315  2.3984 97.800  2.4194 -0.4852219     3.406693 
1 1 1 10  8  2  o 25.909  2.2451 159.681   27.657  148.233   37.442  173.427   41.029  24.893  3.1543 26.925  3.1957 -2.031303      4.490159 
1 1 1 10  8  3  o 110.372 1.7702 2909.69   93.137  2825.29   129.900 2998.97   133.610 108.726 2.5055 112.019 2.5013 -3.292465      3.540348 
1 1 1 10  8  4  o 39.620  2.7413 374.537   51.499  322.649   70.146  435.208   75.850  36.651  4.0136 42.588  3.7350 -5.936646      5.482589 
1 1 1 10  8  5  o 59.666  2.1224 853.401   55.921  853.913   67.415  852.272   100.125 59.752  2.3661 59.581  3.5242 0.1709366      4.244751 
1 1 1 10  8  6  o 104.483 1.7619 2610.03   87.679  2438.95   121.642 2795.03   126.494 100.918 2.5277 108.047 2.4551 -7.129417      3.523804 
1 1 1 10  8  7  o 58.070  2.4542 808.149   67.957  0.0000    0.0000  808.149   67.957  ?       ?      58.070  2.4542 ?              ?        
1 1 1 10  8  8  o 25.554  2.7376 163.088   31.920  186.620   43.623  135.968   46.830  27.821  3.2883 23.288  4.3777 4.532156       5.475128 
1 1 1 10  8  9  o 23.486  2.9873 140.174   32.023  164.924   43.524  110.962   47.283  26.103  3.4967 20.870  4.8444 5.232750       5.974569 
1 1 1 10  8  10 o 53.139  2.5122 651.916   57.046  612.337   66.311  764.620   111.898 50.388  2.7598 55.890  4.1986 -5.501080      5.024427 
1 1 1 10  8  11 o 38.533  4.2474 384.097   75.600  441.497   107.814 328.572   106.039 41.845  5.4032 35.220  6.5550 6.624920       8.494871 
1 1 1 10  8  12 o 8.5172  3.9608 -96.9496  29.743  -31.6328  38.912  -188.7468 46.130  8.5172  3.9608 ?       ?      ?              ?        
1 1 1 10  8  13 o 21.027  3.3454 118.306   32.786  132.742   47.020  104.645   45.738  22.368  4.5628 19.686  4.8935 2.682272       6.690710 
1 1 1 10  8  14 o 28.741  2.7595 213.993   37.678  210.691   50.998  217.961   55.907  28.592  3.7405 28.891  4.0582 -0.2981777     5.519046 
1 1 1 10  8  15 o 24.525  3.4119 174.663   38.957  113.225   53.196  245.719   57.208  18.970  5.5367 30.080  3.9885 -11.10990      6.823753 
1 1 1 10  8  16 o 19.745  4.5717 160.744   49.148  162.417   98.788  160.194   56.658  17.903  7.3108 21.587  5.4912 -3.684160      9.143318 
1 1 1 10  9  0  o 68.663  2.3025 1125.84   75.390  1125.84   75.390  0.0000    0.0000  68.663  2.3025 ?       ?      ?              ?        
1 1 1 10  9  1  o 45.324  1.7558 492.932   37.765  539.013   52.823  444.749   54.014  47.505  2.3318 43.142  2.6256 4.363548       3.511570 
1 1 1 10  9  2  o 71.485  1.6493 1222.90   56.121  1275.72   78.286  1167.06   80.494  73.080  2.2465 69.889  2.4153 3.191467       3.298560 
1 1 1 10  9  3  o 64.224  1.6564 986.591   50.655  1003.39   70.151  968.294   73.222  64.801  2.2703 63.648  2.4125 1.152248       3.312771 
1 1 1 10  9  4  o 63.252  2.4314 963.844   72.989  1019.32   100.457 901.806   106.230 65.210  3.2306 61.293  3.6346 3.917583       4.862810 
1 1 1 10  9  5  o 35.432  2.3820 265.900   37.708  201.130   44.852  422.033   69.638  28.949  3.2491 41.914  3.4842 -12.96474      4.764078 
1 1 1 10  9  6  o 68.935  2.0689 1113.94   63.025  1072.33   75.362  1210.75   114.951 66.921  2.3616 70.949  3.3977 -4.027069      4.137835 
1 1 1 10  9  7  o 32.491  2.1867 254.318   33.812  261.047   46.758  246.943   48.951  32.953  2.9757 32.029  3.2050 0.9236221      4.373398 
1 1 1 10  9  8  o 22.426  2.7978 124.230   29.124  127.150   39.585  120.784   43.002  22.925  3.6211 21.928  4.2660 0.9969082      5.595654 
1 1 1 10  9  9  o 78.749  1.7447 1490.20   65.495  1435.62   91.925  1546.47   93.338  77.278  2.4946 80.220  2.4400 -2.942276      3.489491 
1 1 1 10  9  10 o 42.154  2.9441 429.715   59.179  0.0000    0.0000  429.715   59.179  ?       ?      42.154  2.9441 ?              ?        
1 1 1 10  9  11 o 14.140  3.6113 37.179    31.835  69.106    49.981  15.385    41.296  16.668  5.4559 11.613  4.7327 5.055329       7.222577 
1 1 1 10  9  12 o 18.932  3.1710 93.396    31.047  145.054   43.684  40.667    44.135  24.143  3.7945 13.722  5.0817 10.42060       6.342097 
1 1 1 10  9  13 o 39.973  2.1636 397.290   41.151  413.977   57.232  379.429   59.210  40.907  2.9340 39.039  3.1806 1.867825       4.327246 
1 1 1 10  9  14 o 30.437  2.6689 240.861   38.557  237.541   52.000  244.914   57.463  30.322  3.5963 30.551  3.9444 -0.2288322     5.337768 
1 1 1 10  9  15 o 16.238  3.8643 84.548    35.827  95.255    48.679  71.893    52.921  17.303  5.3535 15.172  5.5742 2.131067       7.728569 
1 1 1 10  9  16 o 19.278  3.8880 135.911   38.164  115.565   55.461  154.209   52.596  17.357  5.7504 21.199  5.2344 -3.841152      7.775980 
1 1 1 10  10 0  o 111.321 2.1582 2994.60   108.264 3061.58   133.717 2867.12   184.464 113.204 2.4771 109.437 3.5348 3.767426       4.316338 
1 1 1 10  10 1  o 56.069  1.6585 753.738   44.179  798.055   61.173  705.425   63.872  57.803  2.2193 54.334  2.4652 3.469364       3.317050 
1 1 1 10  10 2  o 87.863  1.6750 1847.20   70.027  1990.59   99.195  1704.73   98.872  91.274  2.2791 84.452  2.4552 6.822098       3.349926 
1 1 1 10  10 3  o 34.769  1.9612 294.303   31.891  323.628   42.595  256.893   48.109  36.790  2.4280 32.749  3.0807 4.040462       3.922471 
1 1 1 10  10 4  o 14.859  3.7631 42.261    34.861  19.723    48.495  66.361    50.147  12.913  5.1765 16.805  5.4632 -3.891521      7.526117 
1 1 1 10  10 5  o 69.342  2.3270 1150.76   76.942  1150.76   76.942  0.0000    0.0000  69.342  2.3270 ?       ?      ?              ?        
1 1 1 10  10 6  o 43.430  2.1639 461.213   42.087  477.713   51.873  429.431   71.994  44.649  2.4364 42.210  3.5768 2.438889       4.327796 
1 1 1 10  10 7  o 48.430  2.1265 571.511   47.091  591.105   59.359  538.237   77.352  49.632  2.5081 47.228  3.4347 2.403675       4.252964 
1 1 1 10  10 8  o 33.370  2.1850 270.520   34.510  295.593   47.627  242.803   50.074  35.039  2.8505 31.702  3.3124 3.336500       4.370067 
1 1 1 10  10 9  o 39.606  2.0288 382.737   37.864  422.210   51.673  336.967   55.642  41.880  2.5875 37.332  3.1256 4.547565       4.057655 
1 1 1 10  10 10 o 45.657  2.6934 503.579   58.641  503.579   58.641  0.0000    0.0000  45.657  2.6934 ?       ?      ?              ?        
1 1 1 10  10 11 o 39.431  3.0266 379.034   56.908  0.0000    0.0000  379.034   56.908  ?       ?      39.431  3.0266 ?              ?        
1 1 1 10  10 12 o 22.546  3.1904 135.423   33.782  200.791   48.361  73.128    47.210  28.406  3.5703 16.687  5.2885 11.71880       6.380876 
1 1 1 10  10 13 o 24.129  3.1083 154.649   34.333  145.635   46.304  165.655   51.166  23.382  4.3118 24.876  4.4782 -1.493343      6.216523 
1 1 1 10  10 14 o 18.529  3.6067 98.845    34.803  58.469    47.603  145.212   51.012  14.574  5.2969 22.484  4.8966 -7.910362      7.213451 
1 1 1 10  10 15 o 27.675  2.9708 218.481   39.072  225.402   53.920  210.829   56.697  28.362  3.9869 26.989  4.4055 1.373314       5.941682 
1 1 1 10  10 16 o 12.304  3.4889 45.447    33.411  11.239    47.473  79.020    47.030  10.112  4.5788 14.497  5.2655 -4.384775      6.977895 
1 1 1 10  11 0  o 25.339  2.1717 153.617   26.240  154.413   37.310  152.837   36.910  25.404  3.0799 25.275  3.0625 0.1294441      4.343377 
1 1 1 10  11 1  o 48.203  1.6996 555.273   39.057  552.939   54.597  557.718   55.895  48.101  2.3803 48.306  2.4265 -0.2051849     3.399119 
1 1 1 10  11 2  o 91.263  2.3352 1991.00   101.625 1991.00   101.625 0.0000    0.0000  91.263  2.3352 ?       ?      ?              ?        
1 1 1 10  11 3  o 46.976  1.7142 528.014   38.266  529.606   52.042  526.141   56.460  47.060  2.3191 46.893  2.5250 0.1671600      3.428388 
1 1 1 10  11 4  o 82.546  2.3864 1637.35   93.881  1571.08   132.609 1703.93   132.926 80.860  3.4392 84.233  3.3094 -3.373398      4.772847 
1 1 1 10  11 5  o 26.714  3.1179 165.256   33.837  154.939   38.847  197.693   68.882  25.389  3.2088 28.040  5.3469 -2.651005      6.235800 
1 1 1 10  11 6  o 16.862  3.1737 71.820    25.750  74.684    33.465  67.664    40.318  17.222  4.1286 16.503  4.8211 0.7186489      6.347366 
1 1 1 10  11 7  o 55.220  2.4341 731.848   64.094  731.848   64.094  0.0000    0.0000  55.220  2.4341 ?       ?      ?              ?        
1 1 1 10  11 8  o 30.820  2.2883 227.706   33.114  177.271   44.791  288.499   49.176  27.055  3.4718 34.585  2.9818 -7.529913      4.576585 
1 1 1 10  11 9  o 48.795  1.9094 574.388   44.400  578.040   61.800  570.492   63.830  48.966  2.6467 48.624  2.7529 0.3426476      3.818871 
1 1 1 10  11 10 o 57.976  1.8363 811.307   50.719  786.143   69.911  839.268   73.694  57.036  2.5705 58.916  2.6231 -1.879364      3.672636 
1 1 1 10  11 11 o 11.758  3.2246 9.1248    28.644  -26.6777  38.516  53.431    42.847  8.6851  4.0044 14.832  5.0555 -6.146820      6.449289 
1 1 1 10  11 12 o 31.699  2.4852 256.181   36.604  309.026   50.710  198.693   52.891  35.380  3.0058 28.019  3.9586 7.360712       4.970461 
1 1 1 10  11 13 o 28.816  3.7282 213.597   51.228  0.0000    0.0000  213.597   51.228  ?       ?      28.816  3.7282 ?              ?        
1 1 1 10  11 14 o 18.254  3.6306 100.997   33.157  112.251   46.203  89.047    47.610  19.429  4.9677 17.080  5.2960 2.348869       7.261231 
1 1 1 10  11 15 o 11.521  3.4206 30.277    31.767  30.076    45.884  30.463    44.023  11.552  4.8712 11.490  4.8036 0.6257439E-01  6.841257 
1 1 1 10  12 0  o 96.672  1.6831 2233.11   77.573  2298.28   110.549 2169.90   108.881 98.063  2.3641 95.281  2.3964 2.781364       3.366278 
1 1 1 10  12 1  o 63.763  1.6237 970.836   49.345  934.496   68.556  1009.90   71.080  62.526  2.2994 65.000  2.2933 -2.474068      3.247487 
1 1 1 10  12 2  o 77.991  2.2934 1454.46   85.290  1454.46   85.290  0.0000    0.0000  77.991  2.2934 ?       ?      ?              ?        
1 1 1 10  12 3  o 37.998  1.8304 345.144   33.022  339.539   44.511  352.005   49.249  37.663  2.4784 38.334  2.6942 -0.6714821     3.660751 
1 1 1 10  12 4  o 56.686  2.4775 773.379   66.877  721.250   93.887  827.072   95.285  54.733  3.5973 58.640  3.4076 -3.907078      4.955049 
1 1 1 10  12 5  o 30.630  2.8019 223.567   35.438  220.340   40.809  233.462   71.464  30.291  2.8252 30.968  4.8395 -0.6763401     5.603761 
1 1 1 10  12 6  o 43.322  1.8632 450.108   38.336  443.785   51.783  457.775   57.025  42.998  2.5255 43.645  2.7400 -0.6466141     3.726382 
1 1 1 10  12 7  o 67.209  1.7363 1086.70   55.539  1154.39   78.138  1017.59   78.956  69.345  2.3630 65.072  2.5445 4.273552       3.472539 
1 1 1 10  12 8  f 31.204  2.2194 233.850   32.806  222.336   43.547  248.958   49.885  30.339  3.0100 32.068  3.2622 -1.728893      4.438720 
1 1 1 10  12 9  o 35.522  2.1668 304.672   36.572  270.720   50.157  343.211   53.439  33.401  3.1491 37.643  2.9771 -4.241913      4.333594 
1 1 1 10  12 10 o 32.958  2.2514 265.343   35.278  267.416   48.205  262.952   51.766  33.128  3.0515 32.788  3.3110 0.3401642      4.502712 
1 1 1 10  12 11 o 34.318  2.2365 287.478   36.448  259.022   49.079  322.470   54.424  32.437  3.1730 36.200  3.1528 -3.762646      4.473095 
1 1 1 10  12 12 o 32.382  2.4570 268.127   37.175  312.165   51.155  218.844   54.117  35.452  3.0260 29.312  3.8718 6.140087       4.913986 
1 1 1 10  12 13 o 22.970  3.1671 145.518   33.343  144.395   45.302  146.846   49.255  22.998  4.2887 22.941  4.6614 0.5635643E-01  6.334165 
1 1 1 10  12 14 f 15.517  3.5979 74.522    32.244  96.240    43.682  48.522    47.795  17.700  4.9708 13.334  5.2030 4.366042       7.195898 
1 1 1 10  12 15 o 8.1405  2.7599 -37.2778  31.055  -17.4493  43.828  -57.2715  44.010  8.7903  4.1254 7.4908  3.6674 1.299514       5.519804 
1 1 1 10  13 0  o 45.802  1.6620 501.949   36.236  538.722   51.454  465.767   51.039  47.472  2.2730 44.133  2.4253 3.339310       3.323915 
1 1 1 10  13 1  o 104.657 1.7314 2619.82   86.394  2569.68   121.220 2671.57   123.162 103.639 2.4529 105.675 2.4441 -2.035950      3.462703 
1 1 1 10  13 2  o 47.005  1.6938 529.279   37.881  537.371   52.109  520.210   55.166  47.393  2.3058 46.618  2.4817 0.7755547      3.387502 
1 1 1 10  13 3  o 31.318  2.0532 237.560   30.342  256.532   41.178  215.022   44.881  32.716  2.6395 29.920  3.1457 2.796261       4.106366 
1 1 1 10  13 4  o 51.617  3.7632 643.084   92.624  0.0000    0.0000  643.084   92.624  ?       ?      51.617  3.7632 ?              ?        
1 1 1 10  13 5  o 40.738  2.5258 412.758   42.909  426.639   50.292  375.616   82.268  42.168  2.5012 39.309  4.3889 2.858814       5.051580 
1 1 1 10  13 6  o 44.349  1.8636 468.527   39.228  427.762   52.507  520.022   59.014  42.189  2.6100 46.509  2.6609 -4.320435      3.727273 
1 1 1 10  13 7  o 24.938  2.6150 150.942   30.853  150.384   41.120  151.661   46.671  24.914  3.4612 24.963  3.9207 -0.4936218E-01 5.229921 
1 1 1 10  13 8  o 57.087  1.8235 784.589   49.602  765.050   68.550  806.060   71.861  56.349  2.5512 57.826  2.6061 -1.477402      3.646955 
1 1 1 10  13 9  o 29.624  2.4253 215.224   34.089  226.892   46.826  202.068   49.722  30.524  3.2171 28.723  3.6302 1.800272       4.850592 
1 1 1 10  13 10 o 12.274  3.3584 10.937    29.508  -18.3592  37.378  59.392    48.071  8.9443  4.0554 15.603  5.3544 -6.658907      6.716809 
1 1 1 10  13 11 o 17.388  3.4212 79.970    29.014  74.858    37.593  87.501    45.630  16.775  4.5738 18.001  5.0893 -1.225506      6.842494 
1 1 1 10  13 12 o 12.585  3.4710 32.395    30.259  39.739    41.293  23.878    44.468  13.092  4.9021 12.077  4.9153 1.015315       6.942020 
1 1 1 10  13 13 o 9.2824  2.9821 -11.9002  28.773  -1.3358   37.014  -28.0333  45.740  9.4454  4.1754 9.1195  4.2587 0.3258305      5.964115 
1 1 1 10  13 14 o 15.703  3.3437 75.712    33.384  130.148   44.893  8.3679    49.933  20.671  4.6652 10.735  4.7914 9.935863       6.687450 
1 1 1 10  13 15 o 9.2396  3.1122 -16.3044  35.924  -7.1097   42.679  -38.6540  66.540  8.9326  4.1520 9.5467  4.6372 -0.6141014     6.224403 
1 1 1 10  14 0  o 38.083  1.7522 347.015   31.816  342.240   44.638  351.947   45.361  37.817  2.4753 38.349  2.4805 -0.5322647     3.504313 
1 1 1 10  14 1  o 91.927  2.3658 2022.42   103.708 2022.42   103.708 0.0000    0.0000  91.927  2.3658 ?       ?      ?              ?        
1 1 1 10  14 2  o 59.623  1.6372 850.488   46.460  842.444   63.653  859.661   67.969  59.328  2.2500 59.918  2.3789 -0.5896339     3.274373 
1 1 1 10  14 3  o 69.791  2.2695 1166.54   75.529  1166.54   75.529  0.0000    0.0000  69.791  2.2695 ?       ?      ?              ?        
1 1 1 10  14 4  o 50.733  3.7783 622.419   91.405  0.0000    0.0000  622.419   91.405  ?       ?      50.733  3.7783 ?              ?        
1 1 1 10  14 5  o 49.709  2.2673 578.385   48.509  556.216   56.887  637.463   92.865  48.131  2.4786 51.287  3.7972 -3.155663      4.534517 
1 1 1 10  14 6  o 42.866  1.9241 440.775   38.946  431.673   51.365  453.086   59.734  42.373  2.5421 43.359  2.8891 -0.9856949     3.848285 
1 1 1 10  14 7  o 10.382  3.1061 -0.0939   26.123  -10.5908  33.341  16.598    42.043  8.8957  3.9461 11.869  4.7979 -2.973415      6.212234 
1 1 1 10  14 8  o 42.574  1.9375 438.865   39.270  452.525   54.568  424.192   56.556  43.283  2.6439 41.866  2.8330 1.417019       3.875034 
1 1 1 10  14 9  o 33.111  2.2215 268.654   34.874  278.531   47.433  257.033   51.451  33.824  2.9409 32.398  3.3304 1.425941       4.442969 
1 1 1 10  14 10 o 30.429  3.7704 261.679   49.655  184.088   79.997  310.311   63.333  25.590  6.5331 35.268  3.7659 -9.677061      7.540817 
1 1 1 10  14 11 o 10.492  3.1108 7.4034    26.464  -4.9131   35.833  22.183    39.252  9.3601  4.1245 11.624  4.6580 -2.263847      6.221583 
1 1 1 10  14 12 o 19.996  3.2651 118.208   33.092  166.155   44.095  56.385    50.070  25.340  3.6492 14.651  5.4153 10.68848       6.530122 
1 1 1 10  14 13 o 12.015  3.2635 26.062    30.315  66.202    41.070  -21.9839  44.933  14.882  4.9493 9.1484  4.2550 5.733772       6.526905 
1 1 1 10  14 14 f 11.318  3.3347 29.574    30.276  15.566    42.621  43.844    43.016  10.373  4.5363 12.264  4.8892 -1.890813      6.669490 
1 1 1 10  15 0  o 28.203  1.9704 190.543   26.488  184.644   36.843  196.855   38.109  27.751  2.7841 28.654  2.7891 -0.9026833     3.940872 
1 1 1 10  15 1  o 49.306  2.3063 582.097   54.226  582.097   54.226  0.0000    0.0000  49.306  2.3063 ?       ?      ?              ?        
1 1 1 10  15 2  o 75.177  1.6489 1350.20   59.022  1261.34   81.153  1449.99   85.998  72.556  2.3456 77.797  2.3182 -5.241119      3.297805 
1 1 1 10  15 3  o 88.263  2.3528 1867.76   99.027  1867.76   99.027  0.0000    0.0000  88.263  2.3528 ?       ?      ?              ?        
1 1 1 10  15 4  o 6.2767  3.1674 -145.3685 44.768  0.0000    0.0000  -145.3685 44.768  ?       ?      6.2767  3.1674 ?              ?        
1 1 1 10  15 5  f 59.372  2.1810 785.065   55.536  710.362   64.310  1004.17   110.139 54.371  2.4804 64.372  3.5881 -10.00104      4.361963 
1 1 1 10  15 6  o 22.739  2.8464 124.391   29.818  100.715   38.730  158.848   46.723  19.940  4.2056 25.537  3.8368 -5.597157      5.692801 
1 1 1 10  15 7  o 22.219  3.0794 124.468   31.151  118.793   40.869  132.335   48.122  21.671  4.1051 22.766  4.5912 -1.094999      6.158779 
1 1 1 10  15 8  o 15.424  3.3173 60.481    27.399  76.616    36.734  40.249    41.135  17.231  4.4424 13.618  4.9278 3.612534       6.634601 
1 1 1 10  15 9  o 12.921  3.2920 37.097    26.098  43.766    34.993  28.738    39.177  13.484  4.5689 12.358  4.7407 1.126574       6.584015 
1 1 1 10  15 10 o 23.551  4.2027 150.198   45.647  178.947   77.011  134.628   56.676  24.981  6.4276 22.121  5.4163 2.859838       8.405403 
1 1 1 10  15 11 o 23.401  2.9576 145.551   32.055  163.638   45.003  126.924   45.670  25.252  3.7373 21.551  4.5851 3.701742       5.915260 
1 1 1 10  15 12 o 17.045  3.5874 86.932    32.072  103.360   43.433  67.234    47.561  18.857  4.8137 15.233  5.3203 3.624553       7.174784 
1 1 1 10  15 13 o 10.926  3.2573 16.519    30.501  -11.2117  43.658  42.960    42.631  9.3200  4.2847 12.533  4.9074 -3.212856      6.514700 
1 1 1 10  15 14 o 9.7232  3.1091 4.6900    31.332  -13.5993  44.450  22.750    44.172  8.8643  4.1583 10.582  4.6232 -1.717740      6.218177 
1 1 1 10  16 0  o 14.728  2.7124 53.318    21.176  85.857    29.664  19.503    30.240  18.587  3.4745 10.869  4.1662 7.718019       5.424855 
1 1 1 10  16 1  o 13.883  2.8160 43.676    21.572  14.721    29.647  76.254    31.447  10.340  4.0788 17.426  3.8836 -7.086491      5.631972 
1 1 1 10  16 2  o 31.219  1.9975 234.872   29.550  239.900   39.880  228.751   44.002  31.606  2.6461 30.831  2.9929 0.7742500      3.994969 
1 1 1 10  16 3  o 36.127  2.0083 310.764   34.295  290.664   45.077  338.390   52.845  34.768  2.7189 37.485  2.9564 -2.717197      4.016522 
1 1 1 10  16 4  o 17.300  6.0869 67.438    62.312  0.0000    0.0000  67.438    62.312  ?       ?      17.300  6.0869 ?              ?        
1 1 1 10  16 5  o 63.195  3.8823 972.961   116.990 0.0000    0.0000  972.961   116.990 ?       ?      63.195  3.8823 ?              ?        
1 1 1 10  16 6  o 16.202  2.9070 65.642    28.006  115.291   36.657  -3.9693   43.405  21.759  3.5329 10.645  4.6176 11.11411       5.814078 
1 1 1 10  16 7  o 20.806  3.0724 112.442   29.400  124.823   38.061  94.127    46.292  22.586  3.5340 19.026  5.0270 3.559483       6.144857 
1 1 1 10  16 8  o 23.140  2.9582 135.582   31.609  106.397   43.459  168.362   46.058  20.185  4.6156 26.095  3.7014 -5.910324      5.916431 
1 1 1 10  16 9  f 31.896  2.2052 248.237   33.352  218.766   44.676  285.341   50.128  29.771  3.1470 34.021  3.0900 -4.250271      4.410390 
1 1 1 10  16 10 o 16.275  4.2453 68.252    42.553  59.709    73.047  72.641    52.354  16.149  6.3923 16.402  5.5883 -0.2528572     8.490602 
1 1 1 10  16 11 o 29.967  3.6014 232.683   51.464  0.0000    0.0000  232.683   51.464  ?       ?      29.967  3.6014 ?              ?        
1 1 1 10  16 12 f 28.044  3.0725 231.490   37.438  297.052   50.928  154.398   55.225  33.728  3.1665 22.360  5.2663 11.36796       6.144939 
1 1 1 10  16 13 o 14.510  3.6186 70.806    31.311  61.288    43.560  80.982    45.038  13.660  5.0506 15.360  5.1834 -1.699614      7.237146 
1 1 1 10  17 0  o 48.476  1.6518 563.499   38.169  558.155   54.534  568.632   53.441  48.247  2.3704 48.705  2.3010 -0.4586372     3.303524 
1 1 1 10  17 1  o 40.126  1.7775 387.922   33.861  425.932   47.613  349.022   48.166  42.137  2.3696 38.114  2.6502 4.022762       3.555051 
1 1 1 10  17 2  o 37.391  2.5628 335.941   45.694  335.941   45.694  0.0000    0.0000  37.391  2.5628 ?       ?      ?              ?        
1 1 1 10  17 3  o 9.5823  2.9513 -4.0462   24.363  -0.9859   30.166  -9.7871   41.316  9.0819  3.8936 10.083  4.4364 -1.000763      5.902698 
1 1 1 10  17 4  o 19.158  6.2911 90.280    66.436  0.0000    0.0000  90.280    66.436  ?       ?      19.158  6.2911 ?              ?        
1 1 1 10  17 5  o 18.427  3.6508 96.513    32.527  112.358   35.760  20.591    78.276  21.487  3.4902 15.367  6.4133 6.119880       7.301523 
1 1 1 10  17 6  o 34.362  2.1817 286.757   35.512  284.723   47.507  289.334   53.460  34.261  2.9079 34.463  3.2531 -0.2023888     4.363330 
1 1 1 10  17 7  o 13.671  3.4395 40.848    27.882  33.156    36.179  52.096    43.753  12.552  4.6093 14.789  5.1063 -2.237409      6.878942 
1 1 1 10  17 8  o 32.326  2.4329 262.738   36.795  285.605   49.075  233.379   55.607  34.098  3.0183 30.555  3.8166 3.542852       4.865811 
1 1 1 10  17 9  o 16.591  3.3649 74.467    28.007  77.322    38.145  71.129    41.254  16.936  4.6029 16.247  4.9096 0.6882839      6.729882 
1 1 1 10  17 10 o 16.380  4.0992 58.534    41.576  130.177   68.813  17.344    52.176  20.582  6.3645 12.178  5.1679 8.403775       8.198442 
1 1 1 10  17 11 o 20.731  3.3707 124.797   32.624  115.238   44.977  135.409   47.391  19.839  4.8052 21.622  4.7281 -1.783716      6.741311 
1 1 1 10  17 12 o 15.277  3.4839 74.560    31.702  106.260   43.052  37.009    46.857  18.386  4.8431 12.168  5.0095 6.217479       6.967870 
1 1 1 10  17 13 o 8.9608  2.8940 -2.0007   27.968  11.167    38.093  -17.3988  41.193  9.5198  4.2207 8.4018  3.9606 1.117926       5.788003 
1 1 1 10  18 0  o 40.584  1.7422 395.284   33.682  420.293   48.230  371.472   47.060  41.842  2.4172 39.327  2.5095 2.515591       3.484335 
1 1 1 10  18 1  o 14.371  3.1191 49.663    23.683  38.230    32.510  62.590    34.569  12.961  4.4038 15.782  4.4185 -2.821160      6.238268 
1 1 1 10  18 2  o 36.847  1.9173 327.159   33.572  329.622   45.732  324.280   49.441  37.013  2.5911 36.680  2.8267 0.3327408      3.834555 
1 1 1 10  18 3  f 36.806  2.0547 329.340   35.182  337.822   45.394  316.582   55.675  37.459  2.5414 36.154  3.2294 1.304348       4.109465 
1 1 1 10  18 4  o 35.946  3.4187 314.348   58.599  0.0000    0.0000  314.348   58.599  ?       ?      35.946  3.4187 ?              ?        
1 1 1 10  18 5  o 17.202  3.9041 73.345    31.916  76.142    35.495  61.533    72.935  17.213  4.3288 17.191  6.4984 0.2185440E-01  7.808190 
1 1 1 10  18 6  o 37.746  2.1107 346.202   37.685  338.123   49.969  356.857   57.386  37.285  2.8105 38.208  3.1498 -0.9226379     4.221361 
1 1 1 10  18 7  o 35.561  2.1873 304.845   36.711  269.079   47.941  355.551   57.082  33.107  3.0367 38.015  3.1489 -4.908451      4.374601 
1 1 1 10  18 8  o 19.193  3.1703 104.760   30.842  146.299   40.387  46.641    47.772  24.160  3.5056 14.226  5.2833 9.934261       6.340512 
1 1 1 10  18 9  o 19.162  3.3910 101.466   30.685  97.248    40.610  107.079   46.847  18.801  4.5734 19.522  5.0079 -0.7210274     6.781993 
1 1 1 10  18 10 o 16.082  4.2158 77.134    43.796  50.864    73.996  91.298    54.335  14.864  6.2223 17.300  5.6898 -2.435871      8.431546 
1 1 1 10  18 11 o 9.6658  3.0075 1.7751    27.164  -12.8227  37.182  18.483    39.779  8.6322  3.9632 10.699  4.5249 -2.067178      6.015073 
1 1 1 10  18 12 o 12.413  3.3305 32.921    31.449  92.551    46.599  -16.9533  42.618  16.130  5.2675 8.6964  4.0770 7.434076       6.661006 
1 1 1 10  19 0  o 23.860  2.2183 137.899   25.161  149.102   35.392  126.451   35.777  24.858  2.9858 22.863  3.2816 1.994221       4.436637 
1 1 1 10  19 1  o 18.257  2.8324 85.233    23.995  96.759    32.942  72.205    35.023  19.656  3.6488 16.857  4.3332 2.799509       5.664839 
1 1 1 10  19 2  o 31.475  2.0948 237.970   31.284  224.594   41.793  255.016   47.178  30.489  2.8746 32.462  3.0478 -1.972820      4.189580 
1 1 1 10  19 3  o 15.089  3.2656 50.624    26.234  28.979    33.521  84.834    42.143  12.021  4.4333 18.157  4.7960 -6.136367      6.531116 
1 1 1 10  19 4  f 32.000  3.7122 251.381   56.645  0.0000    0.0000  251.381   56.645  ?       ?      32.000  3.7122 ?              ?        
1 1 1 10  19 5  o 14.946  3.5655 57.160    29.883  70.271    33.745  9.5168    64.327  16.478  4.2625 13.415  5.7168 3.062674       7.130976 
1 1 1 10  19 6  o 26.887  2.5745 179.453   32.466  178.286   42.253  181.136   50.730  26.880  3.2965 26.895  3.9556 -0.1508331E-01 5.149097 
1 1 1 10  19 7  o 20.785  3.1824 113.286   30.242  104.485   39.242  126.157   47.458  19.883  4.2666 21.687  4.7230 -1.803654      6.364766 
1 1 1 10  19 8  o 32.255  2.6112 260.849   39.106  353.976   59.404  189.626   51.950  37.448  3.3267 27.062  4.0257 10.38525       5.222373 
1 1 1 10  19 9  o 21.537  3.3285 130.942   33.191  124.629   45.576  138.072   48.431  20.995  4.6727 22.080  4.7415 -1.084379      6.656999 
1 1 1 10  19 10 o 15.197  4.1178 64.494    37.881  96.981    73.766  52.859    44.146  16.772  6.4863 13.622  5.0749 3.150090       8.235678 
1 1 1 10  19 11 o 10.149  3.1062 14.448    27.627  7.0508    37.605  23.122    40.721  9.5358  4.2124 10.763  4.5663 -1.226797      6.212496 
1 1 1 10  20 0  o 25.408  2.2248 156.915   26.662  186.326   38.206  128.996   37.224  27.768  2.8854 23.047  3.3871 4.721571       4.449509 
1 1 1 10  20 1  o 19.039  2.8666 90.591    25.163  75.148    33.539  110.479   38.060  17.162  4.1450 20.916  3.9610 -3.754786      5.733267 
1 1 1 10  20 2  o 10.948  3.0884 14.326    24.505  3.7134    33.095  27.204    36.458  9.7919  4.1334 12.104  4.5899 -2.311754      6.176721 
1 1 1 10  20 3  o 11.537  3.2295 17.197    26.798  3.1318    36.395  33.853    39.605  10.153  4.3127 12.922  4.8083 -2.769487      6.458981 
1 1 1 10  20 4  o 17.307  5.2704 78.011    47.405  0.0000    0.0000  78.011    47.405  ?       ?      17.307  5.2704 ?              ?        
1 1 1 10  20 5  f 22.885  3.6473 127.069   35.058  111.536   40.549  173.047   69.765  20.687  4.2527 25.084  5.9267 -4.396772      7.294613 
1 1 1 10  20 6  o 20.705  3.2054 114.411   30.527  114.651   40.378  114.090   46.639  20.869  4.2029 20.540  4.8409 0.3283310      6.410815 
1 1 1 10  20 7  f 8.9388  2.8717 -15.8338  26.723  -7.7326   35.507  -26.4178  40.585  9.0899  4.0500 8.7877  4.0723 0.3021088      5.743346 
1 1 1 10  20 8  o 20.915  3.2570 123.725   32.645  159.992   45.734  86.049    46.613  24.660  3.8893 17.171  5.2255 7.488567       6.514050 
1 1 1 10  20 9  o 9.3537  2.9562 -6.6107   27.854  12.292    37.451  -30.0116  41.669  10.230  4.3608 8.4773  3.9923 1.752699       5.912304 
1 1 1 10  20 10 o 8.9930  2.9104 -11.1722  28.717  7.3919    39.368  -32.2824  41.981  9.7831  4.3164 8.2029  3.9052 1.580220       5.820821 
1 1 1 10  20 11 o 9.7654  2.9882 12.892    27.024  35.847    36.833  -13.8739  39.772  11.121  4.4925 8.4095  3.9413 2.711951       5.976305 
1 1 1 10  21 0  o 12.121  2.8716 28.862    22.129  -2.2757   31.939  57.610    30.688  9.1977  3.9753 15.045  4.1451 -5.847043      5.743273 
1 1 1 10  21 1  o 18.160  2.9802 83.303    26.795  48.208    37.313  120.668   38.502  14.152  4.7180 22.167  3.6424 -8.015266      5.960429 
1 1 1 10  21 2  o 10.419  3.0840 7.2127    25.705  5.3620    35.705  9.2039    37.037  10.199  4.2986 10.639  4.4234 -0.4397364     6.168029 
1 1 1 10  21 3  o 20.841  2.9890 111.509   29.164  82.591    40.559  142.465   41.964  17.715  4.7173 23.967  3.6718 -6.251511      5.977930 
1 1 1 10  21 4  o 15.041  3.1337 51.698    31.524  -33.4081  49.922  108.140   40.655  9.7863  4.5285 20.295  4.3327 -10.50897      6.267308 
1 1 1 10  21 5  o 14.597  3.8820 40.807    31.852  30.702    36.214  75.332    66.938  12.107  4.5785 17.088  6.2703 -4.980471      7.764035 
1 1 1 10  21 6  o 23.860  2.8276 154.383   30.201  189.162   41.016  113.202   44.633  27.449  3.1336 20.271  4.7077 7.178293       5.655241 
1 1 1 10  21 7  o 9.7994  2.9927 3.8850    25.616  -2.8941   35.342  11.387    37.180  9.2321  4.0807 10.367  4.3788 -1.134589      5.985456 
1 1 1 10  21 8  o 9.5167  2.9721 -0.0726   26.721  9.6678    36.725  -11.0304  38.952  10.001  4.2921 9.0323  4.1124 0.9686670      5.944269 
1 1 1 10  21 9  o 16.503  3.5074 87.506    29.738  87.665    39.650  87.303    44.962  16.705  4.7516 16.302  5.1605 0.4024677      7.014814 
1 1 1 10  21 10 o 6.8091  2.3706 -58.1108  26.913  -68.5748  36.743  -45.9995  39.530  6.3401  3.1493 7.2782  3.5442 -0.9381461     4.741227 
1 1 1 10  22 0  o 35.893  1.8770 313.118   32.096  326.507   45.223  299.530   45.560  36.683  2.5853 35.102  2.7218 1.581120       3.753949 
1 1 1 10  22 1  o 12.521  3.1052 35.317    23.504  47.152    32.164  21.754    34.431  13.727  4.3668 11.316  4.4159 2.411466       6.210393 
1 1 1 10  22 2  o 13.812  3.3053 46.251    26.180  35.983    36.962  56.589    37.087  12.772  4.6636 14.851  4.6853 -2.079348      6.610672 
1 1 1 10  22 3  o 14.582  3.3331 54.796    26.468  58.414    36.799  50.918    38.099  14.955  4.6591 14.208  4.7676 0.7477436      6.666105 
1 1 1 10  22 4  o 8.8443  2.7946 -25.7752  27.301  -89.2628  44.109  13.650    34.760  7.1884  3.5490 10.500  4.3178 -3.311741      5.589157 
1 1 1 10  22 5  o 25.246  3.5360 208.133   36.285  242.960   42.378  112.470   70.236  31.205  2.8480 19.288  6.4732 11.91667       7.072003 
1 1 1 10  22 6  o 31.614  2.2438 259.190   33.169  302.248   45.836  211.851   48.060  34.665  2.7729 28.564  3.5284 6.100170       4.487606 
1 1 1 10  22 7  o 11.843  3.1381 30.613    26.726  58.728    35.729  -5.0980   40.268  14.219  4.6108 9.4666  4.2581 4.752811       6.276232 
1 1 1 10  22 8  o 9.4278  2.9681 -4.8274   29.743  25.517    32.725  -148.9439 71.318  10.601  4.2513 8.2544  4.1431 2.346718       5.936259 
1 1 1 10  22 9  o 8.4666  2.9230 -33.4714  30.562  -32.3720  34.320  -37.6830  67.172  7.1657  3.4434 9.7675  4.7242 -2.601859      5.845932 
1 1 1 10  23 0  o 23.791  2.3303 142.333   25.918  156.014   34.628  124.906   39.083  25.216  2.8799 22.367  3.6644 2.848669       4.660645 
1 1 1 10  23 1  o 26.180  2.3276 172.706   28.592  198.296   39.431  144.331   41.522  28.369  2.9148 23.990  3.6296 4.378727       4.655126 
1 1 1 10  23 2  o 23.717  2.6439 145.496   28.854  160.783   39.666  128.316   42.050  25.362  3.2799 22.072  4.1476 3.290077       5.287771 
1 1 1 10  23 3  o 11.284  3.1350 23.478    24.571  20.039    32.996  27.760    36.812  10.787  4.2878 11.780  4.5747 -0.9935045     6.270063 
1 1 1 10  23 4  f 9.5246  3.1459 -41.9799  32.241  -63.6067  38.919  5.3264    57.560  7.1327  3.4828 11.917  5.2400 -4.783865      6.291861 
1 1 1 10  23 5  o 10.621  3.3001 3.3227    32.528  19.218    40.027  -27.5863  55.817  11.083  4.6025 10.159  4.7308 0.9245663      6.600238 
1 1 1 10  23 6  o 11.107  3.1881 24.829    26.698  33.628    36.017  14.097    39.775  11.714  4.5317 10.499  4.4853 1.214879       6.376114 
1 1 1 10  23 7  o 12.228  3.3468 40.527    27.955  28.484    37.846  54.988    41.470  11.095  4.5272 13.361  4.9304 -2.266466      6.693587 
1 1 1 10  23 8  o 10.514  2.8595 10.502    26.133  66.160    35.562  -54.8396  38.532  14.109  4.6014 6.9186  3.3963 7.190012       5.719029 
1 1 1 10  24 0  o 11.376  2.8845 21.445    22.691  53.975    32.135  -10.9031  32.045  14.286  4.3368 8.4666  3.8043 5.819421       5.768980 
1 1 1 10  24 1  o 20.756  2.8237 115.133   27.073  142.708   37.881  86.342    38.708  23.766  3.3425 17.746  4.5520 6.020063       5.647443 
1 1 1 10  24 2  o 14.120  3.2015 53.588    24.514  46.349    34.098  61.332    35.268  13.300  4.5100 14.940  4.5450 -1.640352      6.402955 
1 1 1 10  24 3  o 7.7685  2.5348 -21.8535  22.057  -36.2878  29.880  -4.5695   32.696  6.7575  3.2381 8.7796  3.9006 -2.022111      5.069501 
1 1 1 10  24 4  o 6.0652  2.1131 -58.0364  21.700  -56.7265  29.909  -59.4923  31.532  5.9873  2.9496 6.1431  3.0268 -0.1558237     4.226242 
1 1 1 10  24 5  f 10.911  3.3443 13.417    33.342  35.039    38.173  -56.1600  68.476  11.832  4.6407 9.9907  4.8167 1.840801       6.688580 
1 1 1 10  24 6  o 26.955  2.7715 213.843   32.979  249.040   43.900  168.251   49.965  30.578  3.0108 23.332  4.6541 7.245779       5.543059 
1 1 1 10  24 7  o 13.679  3.1656 64.233    27.377  90.551    34.974  22.591    43.993  16.800  4.3362 10.558  4.6132 6.242350       6.331217 
1 1 1 10  25 0  o 9.5422  2.8047 9.9121    21.153  16.712    30.474  3.5901    29.384  10.134  4.0890 8.9500  3.8401 1.184458       5.609472 
1 1 1 10  25 1  o 10.323  2.9139 14.719    23.081  36.315    32.229  -8.0196   33.070  12.040  4.3611 8.6057  3.8659 3.434382       5.827892 
1 1 1 10  25 2  o 14.353  3.0103 56.937    23.570  31.276    32.973  83.752    33.706  11.470  4.3613 17.237  4.1505 -5.766498      6.020606 
1 1 1 10  25 3  o 15.459  3.2198 69.962    26.082  49.406    35.793  93.232    38.083  13.150  4.6141 17.768  4.4922 -4.618657      6.439696 
1 1 1 10  25 4  o 10.109  2.9119 13.243    24.488  41.954    33.503  -19.6910  35.883  12.148  4.4394 8.0688  3.7694 4.079492       5.823762 
1 1 1 10  25 5  o 10.879  3.4214 17.568    32.980  13.207    39.222  28.091    60.931  9.9341  4.3479 11.823  5.2839 -1.889201      6.842755 
1 1 1 10  25 6  o 16.182  3.2528 91.407    27.065  105.705   36.044  72.922    40.983  18.194  4.2341 14.169  4.9392 4.024134       6.505625 
1 1 1 10  26 0  o 13.436  3.1472 51.395    23.850  60.402    32.667  41.113    34.902  14.463  4.3685 12.409  4.5317 2.053926       6.294457 
1 1 1 10  26 1  o 21.351  2.6946 126.353   26.757  135.249   37.487  117.114   38.204  22.445  3.5026 20.257  4.0958 2.187685       5.389249 
1 1 1 10  26 2  o 7.7798  2.5386 -13.7366  22.000  -9.5876   30.811  -18.0523  31.423  7.9620  3.6376 7.5975  3.5418 0.3645358      5.077118 
1 1 1 10  26 3  o 18.508  3.0477 104.726   26.446  93.909    36.785  116.298   38.048  17.360  4.4293 19.656  4.1875 -2.296463      6.095371 
1 1 1 10  26 4  o 6.8230  2.3236 -35.7654  22.134  -53.3064  29.654  -13.6978  33.260  5.8452  2.8903 7.8009  3.6391 -1.955732      4.647248 
1 1 1 10  27 0  o 12.508  2.8460 40.521    22.829  79.717    32.481  2.2581    32.092  16.270  4.1680 8.7469  3.8762 7.522841       5.691905 
1 1 1 10  27 1  o 9.0396  2.7315 10.873    21.101  2.3771    30.274  18.900    29.426  8.4687  3.7583 9.6104  3.9648 -1.141664      5.463001 
1 1 1 10  27 2  o 11.083  2.8580 29.052    23.325  65.556    32.271  -10.8758  33.750  14.185  4.3539 7.9806  3.7037 6.204686       5.716079 
1 1 1 10  28 0  o 10.687  2.7969 28.222    21.541  59.377    30.561  -2.5390   30.367  13.401  4.2558 7.9724  3.6303 5.428357       5.593842 
1 1 1 11  0  0  o 78.232  2.3690 1468.16   87.869  1447.82   120.571 1491.19   128.321 77.665  3.2688 78.799  3.4298 -0.000000      0.000000 
1 1 1 11  0  1  f 16.688  3.5589 90.963    37.255  163.114   48.171  -16.4232  58.768  25.021  4.4594 8.3549  5.5476 -0.000000      0.000000 
1 1 1 11  0  2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 11  0  3  o 7.5354  3.4679 -19.5954  33.719  20.141    43.243  -81.2333  53.858  9.1497  5.4975 5.9212  4.2289 -0.000000      0.000000 
1 1 1 11  0  4  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 11  0  5  o 20.765  4.6511 129.258   40.042  137.895   62.469  123.235   52.169  21.181  6.9685 20.348  6.1621 -0.000000      0.000000 
1 1 1 11  0  6  o 26.661  3.7635 188.622   41.716  195.585   65.636  183.903   54.034  26.802  5.8649 26.520  4.7178 -0.000000      0.000000 
1 1 1 11  0  7  o 52.833  2.5838 685.759   63.133  639.831   97.144  719.340   83.066  51.147  4.0411 54.518  3.2210 -0.000000      0.000000 
1 1 1 11  0  8  o 52.112  2.6196 650.062   63.692  751.012   98.976  578.712   83.209  55.529  3.7780 48.694  3.6299 -0.000000      0.000000 
1 1 1 11  0  9  o 61.938  2.6893 941.322   76.666  897.052   121.337 970.740   98.911  60.547  4.2507 63.330  3.2957 -0.000000      0.000000 
1 1 1 11  0  10 o 18.672  8.8593 128.788   89.715  128.788   89.715  0.0000    0.0000  18.672  8.8593 18.672  8.8593 -0.000000      0.000000 
1 1 1 11  0  11 o 12.309  4.5475 53.432    41.044  -27.5754  83.234  79.459    47.179  9.5562  6.4244 15.062  6.4379 -0.000000      0.000000 
1 1 1 11  0  12 o 22.665  4.6528 189.817   46.197  92.789    86.449  228.601   54.656  15.487  8.3772 29.842  4.0517 -0.000000      0.000000 
1 1 1 11  0  13 o 37.103  3.9592 393.545   57.092  268.740   88.277  483.283   74.855  30.246  7.0385 43.961  3.6277 -0.000000      0.000000 
1 1 1 11  0  14 o 15.021  5.1049 91.818    48.259  42.827    73.312  129.278   64.106  11.376  6.9893 18.667  7.4425 -0.000000      0.000000 
1 1 1 11  0  15 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 11  0  16 o 13.531  5.4259 97.109    52.952  141.261   86.390  70.540    67.016  15.468  8.3718 11.595  6.9048 -0.000000      0.000000 
1 1 1 11  1  0  f 64.479  1.6607 992.884   51.048  1019.70   72.265  966.176   72.121  65.350  2.3190 63.609  2.3777 1.740547       3.321339 
1 1 1 11  1  1  o 61.387  1.6809 900.254   49.187  912.879   68.988  887.201   70.148  61.827  2.3400 60.948  2.4137 0.8789368      3.361773 
1 1 1 11  1  2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 11  1  3  o 27.281  2.3290 178.572   29.891  142.272   41.386  218.158   43.219  24.366  3.5619 30.195  3.0017 -5.828487      4.658035 
1 1 1 11  1  4  o 160.407 2.0934 6158.52   160.092 5999.69   224.162 6323.87   228.714 158.294 2.9697 162.519 2.9513 -4.224548      4.186785 
1 1 1 11  1  5  o 58.862  1.6602 828.662   46.597  842.306   66.308  815.352   65.495  59.341  2.3433 58.383  2.3526 0.9579201      3.320500 
1 1 1 11  1  6  o 39.735  1.8573 377.726   35.078  421.677   50.699  337.365   48.584  41.955  2.5341 37.514  2.7159 4.441185       3.714538 
1 1 1 11  1  7  o 35.517  2.0212 302.742   34.204  320.293   49.097  286.189   47.679  36.520  2.8193 34.514  2.8970 2.005898       4.042439 
1 1 1 11  1  8  o 38.735  2.0345 361.086   37.554  377.606   53.310  344.811   52.912  39.622  2.8216 37.849  2.9317 1.772793       4.068934 
1 1 1 11  1  9  o 46.802  1.9201 527.375   42.839  544.236   60.764  510.713   60.404  47.552  2.6798 46.053  2.7506 1.499359       3.840193 
1 1 1 11  1  10 o 27.269  4.0633 191.951   44.352  193.734   50.426  185.856   93.208  28.181  3.7525 26.358  7.2083 1.823044       8.126570 
1 1 1 11  1  11 o 19.717  3.4010 99.921    31.888  123.326   47.001  79.959    43.407  21.852  4.6532 17.581  4.9614 4.270897       6.802032 
1 1 1 11  1  12 o 21.157  3.0857 114.927   30.698  152.023   44.749  81.949    42.192  24.704  3.7987 17.610  4.8638 7.093851       6.171412 
1 1 1 11  1  13 o 14.266  3.4495 49.273    29.838  74.262    41.578  22.736    42.846  16.549  4.9127 11.983  4.8437 4.566313       6.898994 
1 1 1 11  1  14 o 33.082  3.7143 285.183   58.593  285.183   58.593  0.0000    0.0000  33.082  3.7143 ?       ?      ?              ?        
1 1 1 11  1  15 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 11  1  16 o 12.651  3.6521 52.862    34.748  55.573    51.453  50.588    47.115  12.824  5.2611 12.478  5.0667 0.3466358      7.304158 
1 1 1 11  2  0  o 90.270  2.3835 1945.87   102.600 1945.87   102.600 0.0000    0.0000  90.270  2.3835 ?       ?      ?              ?        
1 1 1 11  2  1  o 95.273  2.4292 2168.05   110.360 2168.05   110.360 0.0000    0.0000  95.273  2.4292 ?       ?      ?              ?        
1 1 1 11  2  2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 11  2  3  o 40.885  1.8867 399.308   36.761  388.692   50.942  410.843   53.102  40.319  2.6496 41.450  2.6866 -1.131298      3.773370 
1 1 1 11  2  4  o 62.182  1.6606 924.646   49.225  942.663   69.333  906.331   69.901  62.796  2.3154 61.569  2.3809 1.226673       3.321106 
1 1 1 11  2  5  o 54.192  1.6837 702.562   43.507  694.153   61.332  711.081   61.726  53.865  2.3878 54.518  2.3743 -0.6538734     3.367353 
1 1 1 11  2  6  f 54.541  1.7173 712.590   44.642  720.342   62.393  704.460   63.899  54.849  2.3855 54.233  2.4709 0.6164207      3.434557 
1 1 1 11  2  7  o 83.824  1.6955 1684.38   67.763  1705.97   95.649  1662.62   96.016  84.367  2.3775 83.281  2.4178 1.086212       3.390901 
1 1 1 11  2  8  o 33.004  2.2669 262.808   35.315  313.924   51.070  215.968   48.888  36.108  2.9661 29.900  3.4288 6.207872       4.533729 
1 1 1 11  2  9  o 49.803  1.9471 597.943   46.176  561.850   65.335  633.964   65.270  48.285  2.8376 51.322  2.6670 -3.037045      3.894239 
1 1 1 11  2  10 o 20.876  4.4792 103.412   41.541  97.798    46.434  125.915   92.967  19.487  4.9787 22.265  7.4475 -2.777714      8.958355 
1 1 1 11  2  11 o 17.591  3.0683 77.662    29.651  130.660   41.170  20.542    42.741  23.049  3.7457 12.132  4.8609 10.91752       6.136682 
1 1 1 11  2  12 o 22.687  2.9986 133.195   31.245  133.721   44.471  132.682   43.908  22.725  4.2605 22.650  4.2206 0.7482529E-01  5.997115 
1 1 1 11  2  13 o 27.768  2.6177 195.327   34.651  199.705   49.738  191.199   48.302  28.063  3.7168 27.472  3.6872 0.5911407      5.235425 
1 1 1 11  2  14 o 18.578  3.6707 101.086   33.782  98.705    48.700  103.295   46.900  18.314  5.2839 18.843  5.0967 -0.5284634     7.341392 
1 1 1 11  2  15 o 15.145  6.7116 67.032    96.211  0.0000    0.0000  67.032    96.211  ?       ?      15.145  6.7116 ?              ?        
1 1 1 11  2  16 o 13.274  3.7464 63.050    35.787  60.634    52.256  65.184    49.111  13.097  5.3292 13.451  5.2671 -0.3533125     7.492873 
1 1 1 11  3  0  o 91.880  1.6984 2015.36   74.333  1889.87   104.034 2146.24   106.246 88.955  2.4526 94.804  2.3502 -5.848297      3.396843 
1 1 1 11  3  1  o 130.042 1.8931 4040.97   117.388 4072.92   166.351 4009.28   165.675 130.555 2.6721 129.530 2.6823 1.025131       3.786127 
1 1 1 11  3  2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 11  3  3  o 20.526  4.2412 104.894   40.139  104.894   40.139  0.0000    0.0000  20.526  4.2412 ?       ?      ?              ?        
1 1 1 11  3  4  o 60.593  1.6498 876.713   47.636  836.376   66.117  920.252   68.691  59.145  2.3443 62.041  2.3219 -2.896496      3.299517 
1 1 1 11  3  5  o 63.220  1.6509 956.220   49.766  959.013   70.000  953.365   70.767  63.315  2.3185 63.126  2.3509 0.1896935      3.301868 
1 1 1 11  3  6  o 69.827  2.3322 1167.42   77.657  1167.42   77.657  0.0000    0.0000  69.827  2.3322 ?       ?      ?              ?        
1 1 1 11  3  7  o 57.688  2.4736 798.082   68.045  0.0000    0.0000  798.082   68.045  ?       ?      57.688  2.4736 ?              ?        
1 1 1 11  3  8  o 29.387  2.3070 208.684   32.205  231.598   45.874  186.417   45.222  30.996  3.1037 27.777  3.4141 3.219151       4.614045 
1 1 1 11  3  9  o 57.730  2.5711 801.779   70.778  801.779   70.778  0.0000    0.0000  57.730  2.5711 ?       ?      ?              ?        
1 1 1 11  3  10 o 13.493  4.0436 -11.2771  37.037  -28.5879  41.233  61.025    84.267  9.0593  4.1645 17.927  6.9326 -8.867881      8.087297 
1 1 1 11  3  11 o 17.150  3.6126 75.882    31.815  81.133    43.949  70.101    46.116  17.680  4.9933 16.619  5.2220 1.060720       7.225130 
1 1 1 11  3  12 o 10.718  3.1487 10.226    26.684  18.381    35.579  -0.2585   40.341  11.111  4.4410 10.324  4.4649 0.7876444      6.297453 
1 1 1 11  3  13 o 22.628  3.3570 138.979   35.056  140.000   48.921  137.900   50.259  22.761  4.6641 22.495  4.8296 0.2658634      6.714055 
1 1 1 11  3  14 o 14.212  3.7322 52.675    33.959  40.882    47.206  65.323    48.889  13.211  5.1665 15.214  5.3874 -2.002242      7.464387 
1 1 1 11  3  15 o 11.485  5.5070 -40.5595  86.732  0.0000    0.0000  -40.5595  86.732  ?       ?      11.485  5.5070 ?              ?        
1 1 1 11  3  16 o 10.367  3.2662 13.055    34.163  -18.7348  51.046  38.847    45.979  9.1581  4.3444 11.576  4.8784 -2.417691      6.532423 
1 1 1 11  4  0  o 22.916  3.6877 125.709   40.298  125.709   40.298  0.0000    0.0000  22.916  3.6877 ?       ?      ?              ?        
1 1 1 11  4  1  o 47.130  1.7808 531.287   39.852  469.903   55.805  595.176   56.932  44.344  2.6391 49.916  2.3918 -5.572144      3.561682 
1 1 1 11  4  2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 11  4  3  o 53.587  1.7439 689.054   44.295  776.852   62.715  601.661   62.570  57.014  2.3068 50.159  2.6160 6.855713       3.487782 
1 1 1 11  4  4  o 39.348  1.8540 370.540   34.728  371.280   47.786  369.711   50.557  39.394  2.5438 39.302  2.6977 0.9169388E-01  3.707904 
1 1 1 11  4  5  o 42.470  1.8234 431.802   36.897  429.345   51.106  434.478   53.326  42.347  2.5309 42.593  2.6256 -0.2456665     3.646779 
1 1 1 11  4  6  o 63.479  1.6644 965.159   50.373  984.305   71.206  945.978   71.271  64.113  2.3291 62.846  2.3782 1.266407       3.328780 
1 1 1 11  4  7  o 59.983  1.7186 862.872   49.149  880.506   69.565  845.295   69.450  60.598  2.4074 59.367  2.4533 1.230461       3.437173 
1 1 1 11  4  8  o 39.521  2.0503 375.812   38.622  360.657   53.872  391.840   55.399  38.699  2.9193 40.343  2.8798 -1.643711      4.100658 
1 1 1 11  4  9  o 52.878  2.1280 663.387   52.428  623.258   66.516  729.217   85.193  50.860  2.7426 54.896  3.2544 -4.036587      4.255994 
1 1 1 11  4  10 o 12.646  3.8649 10.966    34.091  19.720    36.893  -40.1869  89.181  11.529  4.5494 13.762  6.2492 -2.233177      7.729801 
1 1 1 11  4  11 o 12.281  3.3768 25.025    28.746  13.497    41.327  35.831    40.010  11.449  4.7081 13.112  4.8419 -1.662612      6.753539 
1 1 1 11  4  12 o 28.979  2.7001 208.569   37.164  230.447   55.580  190.877   49.981  30.334  3.8424 27.623  3.7944 2.710413       5.400180 
1 1 1 11  4  13 o 26.224  3.2067 174.120   38.353  240.347   61.905  132.862   48.860  30.401  4.2703 22.046  4.7850 8.354504       6.413373 
1 1 1 11  4  14 o 11.372  3.3913 17.478    31.466  21.432    45.173  13.751    43.854  11.670  4.8713 11.073  4.7196 0.5964327      6.782626 
1 1 1 11  4  15 o 10.516  5.1006 -61.2200  79.724  0.0000    0.0000  -61.2200  79.724  ?       ?      10.516  5.1006 ?              ?        
1 1 1 11  4  16 o 10.036  3.2299 10.360    33.895  6.8755    50.436  13.231    45.772  10.021  4.6065 10.051  4.5288 -0.3000927E-01 6.459800 
1 1 1 11  5  0  o 54.086  1.6926 698.960   43.636  684.505   62.126  713.036   61.305  53.533  2.4337 54.640  2.3529 -1.107479      3.385132 
1 1 1 11  5  1  o 58.004  1.7033 804.302   46.992  731.614   65.945  879.289   66.979  55.335  2.4992 60.672  2.3151 -5.337307      3.406701 
1 1 1 11  5  2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 11  5  3  o 63.404  2.3597 960.969   71.342  960.969   71.342  0.0000    0.0000  63.404  2.3597 ?       ?      ?              ?        
1 1 1 11  5  4  o 36.058  1.9402 311.714   33.276  317.705   45.730  304.971   48.512  36.432  2.6322 35.683  2.8511 0.7496300      3.880382 
1 1 1 11  5  5  o 65.489  1.6618 1026.33   51.891  1015.02   72.863  1037.96   73.917  65.124  2.3463 65.855  2.3538 -0.7308807     3.323502 
1 1 1 11  5  6  o 31.087  2.1042 232.148   31.176  222.461   43.876  242.026   44.307  30.428  3.0239 31.746  2.9268 -1.317574      4.208366 
1 1 1 11  5  7  o 74.256  2.0168 1321.01   68.699  1342.61   114.322 1308.80   85.948  74.647  3.2117 73.865  2.4401 0.7821960      4.033524 
1 1 1 11  5  8  o 45.242  2.1257 485.302   45.050  535.627   72.031  452.970   57.735  47.103  3.2069 43.382  2.7910 3.721478       4.251315 
1 1 1 11  5  9  o 13.988  2.8905 17.739    28.642  -56.6881  38.930  105.571   42.291  7.6068  3.6584 20.370  4.4761 -12.76308      5.780918 
1 1 1 11  5  10 o 21.944  4.2089 127.637   40.088  131.836   45.073  111.740   87.699  22.781  4.3069 21.107  7.2325 1.674755       8.417774 
1 1 1 11  5  11 o 24.289  3.0758 150.294   34.644  158.066   47.358  141.346   50.811  25.254  3.9327 23.323  4.7304 1.930258       6.151655 
1 1 1 11  5  12 o 26.608  2.6725 179.053   33.567  198.278   46.292  157.738   48.744  28.241  3.4376 24.976  4.0928 3.264820       5.344927 
1 1 1 11  5  13 o 26.956  2.7395 187.226   35.149  195.772   49.183  178.304   50.251  27.658  3.7292 26.253  4.0140 1.404671       5.478977 
1 1 1 11  5  14 o 13.273  3.6320 43.730    32.805  36.795    45.891  50.976    46.911  12.711  5.0554 13.835  5.2161 -1.123975      7.263934 
1 1 1 11  5  15 o 14.341  6.3539 62.291    86.179  0.0000    0.0000  62.291    86.179  ?       ?      14.341  6.3539 ?              ?        
1 1 1 11  6  0  o 55.188  2.4013 727.548   63.194  727.548   63.194  0.0000    0.0000  55.188  2.4013 ?       ?      ?              ?        
1 1 1 11  6  1  o 45.285  2.4982 490.056   53.945  0.0000    0.0000  490.056   53.945  ?       ?      45.285  2.4982 ?              ?        
1 1 1 11  6  2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 11  6  3  o 51.399  2.1459 645.644   49.703  591.915   83.637  674.979   61.799  49.670  3.5312 53.128  2.4394 -3.457382      4.291853 
1 1 1 11  6  4  f 11.249  3.0431 9.6096    24.818  -17.8238  33.246  44.137    37.298  8.5154  3.8460 13.983  4.7170 -5.467299      6.086214 
1 1 1 11  6  5  o 14.278  3.3451 47.003    26.438  46.534    35.538  47.584    39.561  14.106  4.5998 14.450  4.8581 -0.3433886     6.690235 
1 1 1 11  6  6  o 61.263  1.6761 899.267   48.963  886.768   68.851  912.055   69.644  60.832  2.3735 61.694  2.3673 -0.8620453     3.352289 
1 1 1 11  6  7  o 73.209  2.3902 1285.72   83.443  1285.72   83.443  0.0000    0.0000  73.209  2.3902 ?       ?      ?              ?        
1 1 1 11  6  8  o 32.899  2.2886 262.778   35.719  281.706   49.375  241.995   51.737  34.175  3.0298 31.623  3.4309 2.551561       4.577241 
1 1 1 11  6  9  o 37.418  2.3786 328.544   41.738  269.638   53.790  417.678   66.167  33.336  3.3838 41.499  3.3437 -8.162590      4.757111 
1 1 1 11  6  10 o 11.678  3.7628 -20.7275  32.228  -25.3866  34.880  6.4650    84.265  8.2730  3.8131 15.083  6.4881 -6.809988      7.525674 
1 1 1 11  6  11 f 46.351  3.0251 525.073   66.862  0.0000    0.0000  525.073   66.862  ?       ?      46.351  3.0251 ?              ?        
1 1 1 11  6  12 o 29.963  2.5549 224.793   36.328  223.841   49.024  225.952   54.100  29.964  3.4311 29.963  3.7865 0.1276016E-02  5.109790 
1 1 1 11  6  13 o 12.817  3.5659 33.808    31.859  31.689    43.119  36.355    47.279  12.506  4.9236 13.127  5.1596 -0.6212454     7.131854 
1 1 1 11  6  14 o 15.491  3.8160 70.681    34.784  56.183    47.205  87.904    51.453  14.151  5.2526 16.831  5.5369 -2.679992      7.631967 
1 1 1 11  6  15 o 15.814  4.1239 92.533    41.909  75.244    64.453  105.197   55.162  14.594  5.9262 17.033  5.7366 -2.438550      8.247886 
1 1 1 11  7  0  o 77.600  1.6511 1437.28   61.061  1368.73   85.108  1510.00   87.655  75.693  2.3579 79.507  2.3120 -3.813156      3.302300 
1 1 1 11  7  1  o 48.648  2.4570 565.625   56.997  565.625   56.997  0.0000    0.0000  48.648  2.4570 ?       ?      ?              ?        
1 1 1 11  7  2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 11  7  3  o 32.355  2.8406 250.698   43.827  250.698   43.827  0.0000    0.0000  32.355  2.8406 ?       ?      ?              ?        
1 1 1 11  7  4  o 89.038  1.6849 1896.59   71.517  1870.61   99.774  1924.04   102.565 88.414  2.3666 89.663  2.3989 -1.249374      3.369739 
1 1 1 11  7  5  o 97.886  1.7241 2295.02   80.467  2278.74   112.850 2311.86   114.770 97.535  2.4264 98.237  2.4501 -0.7017517     3.448208 
1 1 1 11  7  6  o 27.093  2.3585 178.521   30.173  199.236   41.716  155.795   43.695  28.780  3.0397 25.405  3.6070 3.375675       4.716948 
1 1 1 11  7  7  o 42.502  1.9163 433.931   38.821  418.370   54.054  450.507   55.789  41.715  2.7174 43.289  2.7026 -1.574471      3.832600 
1 1 1 11  7  8  o 22.788  3.0485 134.399   31.975  64.598    44.634  207.990   45.830  16.249  5.1414 29.326  3.2773 -13.07686      6.097083 
1 1 1 11  7  9  o 44.066  2.9966 470.302   59.783  497.020   103.158 456.791   73.358  44.808  4.8280 43.324  3.5509 1.483288       5.993218 
1 1 1 11  7  10 f 35.345  4.6007 340.542   72.755  282.121   115.401 379.080   93.728  31.875  7.6826 38.816  5.0639 -6.940428      9.201319 
1 1 1 11  7  11 f 26.991  4.1146 217.882   47.685  139.383   90.417  248.128   56.124  22.367  7.3390 31.615  3.7228 -9.248240      8.229230 
1 1 1 11  7  12 o 16.345  4.0199 72.598    40.361  -1.1383   84.028  94.713    46.017  14.073  6.2527 18.617  5.0538 -4.544222      8.039742 
1 1 1 11  7  13 o 9.2964  3.1996 -67.2126  37.068  -45.8072  72.676  -74.7390  43.094  11.233  5.2848 7.3596  3.6085 3.873698       6.399246 
1 1 1 11  7  14 o 15.256  3.8242 71.542    43.048  112.478   49.932  -46.9670  84.958  18.985  5.3085 11.527  5.5063 7.458855       7.648475 
1 1 1 11  7  15 o 10.617  3.5768 -19.3603  47.965  -26.7815  60.302  -6.5772   79.143  9.8094  4.6729 11.424  5.4164 -1.614554      7.153604 
1 1 1 11  8  0  o 51.496  1.6950 633.612   41.619  623.508   58.543  643.937   59.179  51.081  2.4034 51.912  2.3907 -0.8307304     3.389971 
1 1 1 11  8  1  o 31.045  2.0947 230.966   30.964  237.404   43.041  224.059   44.580  31.498  2.8656 30.592  3.0560 0.9056664      4.189322 
1 1 1 11  8  2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 11  8  3  o 85.629  1.6822 1755.12   68.645  1792.29   96.108  1716.41   98.080  86.561  2.3284 84.696  2.4285 1.864349       3.364368 
1 1 1 11  8  4  o 35.288  1.9420 295.392   32.363  242.914   43.600  359.784   48.297  31.825  2.8730 38.751  2.6137 -6.926023      3.884018 
1 1 1 11  8  5  o 48.998  1.7723 577.005   41.238  594.563   56.351  556.761   60.510  49.816  2.3722 48.180  2.6338 1.636711       3.544587 
1 1 1 11  8  6  o 41.879  1.8752 420.311   37.374  408.131   51.003  434.437   54.924  41.231  2.5941 42.526  2.7085 -1.294903      3.750329 
1 1 1 11  8  7  o 27.754  2.3894 187.738   31.344  203.927   42.910  169.218   45.894  29.078  3.0947 26.430  3.6414 2.647890       4.778810 
1 1 1 11  8  8  o 21.046  3.1087 114.911   30.643  147.241   41.707  76.989    45.171  24.630  3.5510 17.462  5.1036 7.167995       6.217411 
1 1 1 11  8  9  o 21.956  4.3122 135.063   48.246  71.324    84.971  165.387   58.609  18.534  7.0122 25.379  5.0208 -6.844933      8.624385 
1 1 1 11  8  10 o 19.295  4.3790 88.166    39.694  81.386    44.780  113.030   85.753  17.698  5.0550 20.891  7.1519 -3.193192      8.757974 
1 1 1 11  8  11 o 17.340  3.5259 80.469    30.447  85.811    38.649  71.732    49.431  18.044  4.5055 16.636  5.4249 1.408392       7.051848 
1 1 1 11  8  12 o 19.586  3.2294 108.128   33.281  165.534   44.987  38.727    49.464  25.551  3.6924 13.622  5.2992 11.92926       6.458747 
1 1 1 11  8  13 o 32.340  2.5744 272.118   39.521  275.015   53.684  268.690   58.396  32.668  3.4463 32.013  3.8254 0.6546135      5.148823 
1 1 1 11  8  14 o 11.355  3.4460 17.084    34.554  37.857    46.868  -7.6557   51.147  12.465  5.0563 10.245  4.6832 2.219807       6.891912 
1 1 1 11  8  15 o 18.625  3.8448 116.702   41.570  222.657   65.452  45.067    53.818  24.956  5.6335 12.294  5.2337 12.66260       7.689521 
1 1 1 11  9  0  o 84.910  2.3485 1723.08   95.088  1723.08   95.088  0.0000    0.0000  84.910  2.3485 ?       ?      ?              ?        
1 1 1 11  9  1  o 12.792  2.9431 27.547    25.120  69.435    34.259  -21.1665  36.944  16.677  4.2850 8.9068  4.0356 7.769760       5.886255 
1 1 1 11  9  2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 11  9  3  o 69.959  2.2998 1171.02   76.722  1171.02   76.722  0.0000    0.0000  69.959  2.2998 ?       ?      ?              ?        
1 1 1 11  9  4  o 40.507  2.2767 391.901   39.866  388.464   47.197  400.458   74.473  40.268  2.4580 40.746  3.8329 -0.4781265     4.553314 
1 1 1 11  9  5  o 82.750  2.1336 1677.60   77.611  1730.41   94.016  1564.62   137.512 84.977  2.3202 80.524  3.5813 4.453392       4.267159 
1 1 1 11  9  6  o 9.4083  2.8627 -10.8149  23.660  -28.9734  30.634  16.031    37.248  7.4699  3.4873 11.347  4.5408 -3.876817      5.725403 
1 1 1 11  9  7  o 31.119  2.2960 240.580   33.073  287.712   45.086  185.669   48.664  34.572  2.7348 27.665  3.6889 6.907162       4.592068 
1 1 1 11  9  8  o 19.257  3.0167 98.393    29.778  156.526   40.563  30.444    43.854  25.404  3.3485 13.110  5.0190 12.29392       6.033439 
1 1 1 11  9  9  o 39.183  3.3861 393.390   59.312  346.927   99.593  418.927   73.834  37.011  5.6431 41.354  3.7441 -4.343712      6.772256 
1 1 1 11  9  10 o 39.337  3.2571 411.489   55.838  458.527   69.276  324.254   94.340  43.217  3.3616 35.457  5.5798 7.760262       6.514130 
1 1 1 11  9  11 o 9.9072  3.1003 -7.4112   27.615  -10.7367  34.230  -1.2131   46.732  8.8629  3.9607 10.951  4.7707 -2.088517      6.200558 
1 1 1 11  9  12 o 19.544  3.4672 106.039   32.250  107.284   44.848  104.705   46.408  19.707  4.8138 19.382  4.9912 0.3252506      6.934326 
1 1 1 11  9  13 o 21.686  3.4811 137.608   35.211  151.100   48.089  122.013   51.700  23.188  4.5114 20.185  5.3027 3.003469       6.962133 
1 1 1 11  9  14 o 9.3860  3.0652 -16.3571  32.354  -34.6211  44.597  3.9356    47.008  8.4590  4.0266 10.313  4.6227 -1.854084      6.130497 
1 1 1 11  9  15 o 10.894  3.4559 16.722    37.212  53.230    57.365  -9.8021   48.896  12.499  5.3643 9.2878  4.3584 3.211508       6.911710 
1 1 1 11  10 0  o 23.428  2.6561 126.911   28.268  96.796    35.834  176.525   45.995  19.730  3.9467 27.126  3.5559 -7.395952      5.312293 
1 1 1 11  10 1  o 36.829  2.6716 324.679   46.919  324.679   46.919  0.0000    0.0000  36.829  2.6716 ?       ?      ?              ?        
1 1 1 11  10 2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 11  10 3  o 58.824  1.6888 832.061   47.160  883.060   65.094  775.718   68.419  60.744  2.2473 56.904  2.5214 3.839195       3.377579 
1 1 1 11  10 4  o 16.573  3.2032 69.027    25.420  71.226    31.689  65.059    42.571  16.834  4.0057 16.312  4.9996 0.5214539      6.406400 
1 1 1 11  10 5  o 39.358  2.3086 378.789   39.714  387.416   47.790  359.535   71.395  40.181  2.4942 38.534  3.8855 1.647480       4.617128 
1 1 1 11  10 6  o 27.082  2.9580 183.563   34.038  187.481   41.031  174.915   60.956  27.884  3.0859 26.281  5.0474 1.602348       5.916022 
1 1 1 11  10 7  f 37.547  2.2706 337.857   38.828  330.733   48.018  351.312   65.996  37.055  2.7175 38.038  3.6384 -0.9829865     4.541268 
1 1 1 11  10 8  o 43.709  2.2645 469.837   44.714  484.807   55.569  442.345   75.308  44.837  2.5990 42.580  3.7090 2.257374       4.528991 
1 1 1 11  10 9  o 28.515  4.0344 201.607   50.138  252.321   89.666  178.537   60.476  30.755  6.3253 26.276  5.0095 4.478792       8.068737 
1 1 1 11  10 10 o 31.187  4.2669 326.975   53.820  396.004   62.783  135.668   104.519 40.120  3.2817 22.254  7.8775 17.86632       8.533775 
1 1 1 11  10 11 o 12.784  3.3840 35.109    28.321  46.189    37.075  19.587    43.883  13.663  4.7015 11.905  4.8684 1.757915       6.767988 
1 1 1 11  10 12 o 20.373  3.2295 120.104   33.011  174.431   44.858  55.929    48.755  26.066  3.6091 14.679  5.3567 11.38606       6.459066 
1 1 1 11  10 13 o 31.820  2.5916 269.687   39.059  272.639   52.626  266.067   58.282  32.224  3.4249 31.416  3.8905 0.8073864      5.183201 
1 1 1 11  10 14 o 8.6366  2.9104 -34.9802  33.591  -16.2810  44.364  -60.1067  51.426  9.0272  4.2084 8.2460  4.0214 0.7812052      5.820810 
1 1 1 11  11 0  o 30.562  1.9489 223.998   28.343  217.195   41.041  230.201   39.190  30.113  2.8582 31.011  2.6502 -0.8984928     3.897748 
1 1 1 11  11 1  o 29.489  2.7090 213.289   35.373  198.113   61.774  220.692   43.146  28.640  4.5233 30.338  2.9824 -1.698318      5.418007 
1 1 1 11  11 2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 11  11 3  o 42.440  1.8138 432.858   36.582  447.010   50.236  416.879   53.378  43.191  2.4391 41.688  2.6851 1.503086       3.627571 
1 1 1 11  11 4  o 43.752  1.8050 456.941   37.478  436.621   50.169  482.600   56.376  42.667  2.4658 44.838  2.6367 -2.171322      3.610060 
1 1 1 11  11 5  o 29.195  2.2500 201.558   31.018  173.052   40.753  240.814   47.824  26.788  3.1904 31.602  3.1736 -4.814247      4.500048 
1 1 1 11  11 6  o 40.059  1.9850 382.964   37.661  357.935   49.879  416.155   57.438  38.563  2.7124 41.554  2.8988 -2.990406      3.969902 
1 1 1 11  11 7  o 22.278  2.9714 119.162   30.534  91.182    39.529  160.553   48.078  18.907  4.4571 25.649  3.9309 -6.742151      5.942857 
1 1 1 11  11 8  o 41.049  2.0302 406.991   39.640  394.016   53.859  422.327   58.553  40.353  2.7990 41.746  2.9414 -1.392712      4.060344 
1 1 1 11  11 9  f 15.417  4.3081 41.934    43.904  41.429    80.785  42.146    52.302  16.340  6.6348 14.494  5.4972 1.845860       8.616269 
1 1 1 11  11 10 o 36.079  3.3982 324.338   52.346  311.669   61.260  358.614   100.767 35.375  3.6316 36.784  5.7448 -1.409187      6.796437 
1 1 1 11  11 11 o 15.450  3.5478 63.706    29.902  64.787    41.124  62.494    43.558  15.544  4.9369 15.355  5.0965 0.1888971      7.095588 
1 1 1 11  11 12 o 9.6199  3.0633 -9.2949   29.246  -10.4879  38.563  -7.6799   44.870  9.1957  4.1488 10.044  4.5082 -0.8483953     6.126698 
1 1 1 11  11 13 o 11.604  3.3087 23.209    30.069  -6.8851   41.981  54.912    43.088  9.4781  4.2976 13.731  5.0319 -4.252586      6.617362 
1 1 1 11  11 14 o 16.329  4.3288 109.358   45.006  111.571   79.157  108.302   54.709  15.779  6.5053 16.879  5.7128 -1.100085      8.657671 
1 1 1 11  12 0  o 36.420  1.7800 317.396   30.905  324.544   44.359  310.654   43.082  36.818  2.5266 36.023  2.5081 0.7954254      3.560097 
1 1 1 11  12 1  o 45.648  2.2789 522.077   46.205  436.312   77.685  569.024   57.476  42.551  3.8287 48.744  2.4728 -6.192978      4.557751 
1 1 1 11  12 2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 11  12 3  f 44.377  2.3772 472.056   50.304  472.056   50.304  0.0000    0.0000  44.377  2.3772 ?       ?      ?              ?        
1 1 1 11  12 4  o 89.883  1.7082 1934.22   73.131  1847.78   100.571 2031.21   106.532 87.759  2.4032 92.006  2.4282 -4.246872      3.416382 
1 1 1 11  12 5  o 57.412  1.7427 788.508   47.563  752.664   64.290  831.849   70.694  55.986  2.4081 58.837  2.5197 -2.851624      3.485405 
1 1 1 11  12 6  o 30.842  2.2976 231.558   32.902  236.509   42.261  223.938   52.425  31.318  2.8298 30.365  3.6206 0.9523373      4.595279 
1 1 1 11  12 7  o 40.491  2.0901 392.016   39.844  368.846   51.760  425.713   62.422  39.075  2.7779 41.907  3.1237 -2.832031      4.180241 
1 1 1 11  12 8  o 33.035  2.3174 267.374   36.236  276.852   48.937  255.870   53.914  33.738  3.0418 32.332  3.4969 1.405983       4.634773 
1 1 1 11  12 9  o 19.457  4.3233 74.803    45.870  178.379   81.588  26.933    55.466  25.314  6.6667 13.599  5.5061 11.71502       8.646504 
1 1 1 11  12 10 o 24.974  4.1428 195.026   45.621  220.077   52.312  115.465   93.226  29.595  3.7068 20.353  7.4103 9.242437       8.285694 
1 1 1 11  12 11 o 16.305  3.5190 73.564    30.715  92.774    42.686  52.939    44.230  18.255  4.8291 14.354  5.1198 3.901289       7.037971 
1 1 1 11  12 12 o 9.8791  3.0605 -3.6123   27.720  -22.1460  36.287  22.361    42.957  8.2495  3.8325 11.509  4.7726 -3.259152      6.120954 
1 1 1 11  12 13 o 17.055  3.5695 90.418    32.376  58.347    43.268  131.221   48.804  13.765  5.0427 20.345  5.0533 -6.580436      7.138993 
1 1 1 11  12 14 o 13.200  4.0279 66.496    46.972  46.646    78.390  77.616    58.672  12.480  5.7389 13.919  5.6534 -1.439077      8.055816 
1 1 1 11  13 0  o 59.246  2.2875 840.207   64.626  840.207   64.626  0.0000    0.0000  59.246  2.2875 ?       ?      ?              ?        
1 1 1 11  13 1  o 25.998  3.1675 182.675   35.055  121.351   57.877  218.207   44.056  21.863  5.5436 30.133  3.0660 -8.269791      6.334985 
1 1 1 11  13 2  o 36.537  3.8766 322.811   67.541  0.0000    0.0000  322.811   67.541  ?       ?      36.537  3.8766 ?              ?        
1 1 1 11  13 3  o 24.718  2.4872 146.898   29.232  138.751   39.547  156.710   43.401  23.971  3.4597 25.464  3.5743 -1.493298      4.974456 
1 1 1 11  13 4  o 59.643  1.7225 858.832   48.669  906.242   66.359  803.646   71.594  61.463  2.2641 57.824  2.5965 3.639305       3.445033 
1 1 1 11  13 5  o 27.326  2.4738 182.409   31.280  187.229   40.019  174.840   50.151  27.852  3.0132 26.801  3.9241 1.050447       4.947525 
1 1 1 11  13 6  o 28.436  2.4178 198.551   32.046  208.013   41.786  185.038   49.935  29.329  2.9878 27.542  3.8021 1.786644       4.835578 
1 1 1 11  13 7  o 45.966  1.9156 509.779   41.863  495.699   56.741  526.599   62.018  45.290  2.6273 46.641  2.7885 -1.350800      3.831215 
1 1 1 11  13 8  o 29.427  2.3959 212.059   33.556  194.583   46.444  231.145   48.537  28.143  3.4608 30.711  3.3143 -2.567860      4.791827 
1 1 1 11  13 9  f 11.313  3.5886 -8.7277   35.279  -17.9287  71.187  -5.7321   40.618  12.609  5.6676 10.018  4.4034 2.591821       7.177214 
1 1 1 11  13 10 o 32.034  3.7964 299.559   50.820  340.461   62.770  221.741   86.581  36.716  3.5852 27.351  6.6930 9.365377       7.592756 
1 1 1 11  13 11 o 27.611  2.7364 201.739   34.260  152.876   47.581  254.342   49.370  23.639  4.3824 31.583  3.2782 -7.943113      5.472819 
1 1 1 11  13 12 o 15.737  3.5979 76.065    31.809  93.406    43.026  55.161    47.238  17.553  4.9347 13.922  5.2372 3.630877       7.195792 
1 1 1 11  13 13 o 8.9561  2.9486 -15.5078  30.242  -25.3101  40.007  -2.4387   46.196  8.1859  3.8724 9.7263  4.4478 -1.540398      5.897269 
1 1 1 11  14 0  o 34.259  1.9105 282.169   31.014  243.053   43.390  323.029   44.346  31.814  2.8601 36.705  2.5337 -4.890757      3.820999 
1 1 1 11  14 1  o 10.819  3.3386 -22.3282  34.203  -57.1615  46.615  18.295    50.340  8.7028  4.1351 12.935  5.2426 -4.232385      6.677126 
1 1 1 11  14 2  o 42.080  3.7666 428.611   75.580  0.0000    0.0000  428.611   75.580  ?       ?      42.080  3.7666 ?              ?        
1 1 1 11  14 3  o 13.170  3.2610 38.115    25.192  42.226    32.798  32.200    39.343  13.423  4.4209 12.916  4.7950 0.5070314      6.521985 
1 1 1 11  14 4  o 49.780  2.3647 595.216   56.133  595.216   56.133  0.0000    0.0000  49.780  2.3647 ?       ?      ?              ?        
1 1 1 11  14 5  o 8.7387  2.8218 -22.5294  24.365  -27.6698  29.667  -11.8775  42.706  7.3526  3.4323 10.125  4.4799 -2.772131      5.643627 
1 1 1 11  14 6  o 34.107  2.2081 283.865   35.297  291.300   46.234  273.478   54.651  34.705  2.7937 33.509  3.4202 1.196491       4.416179 
1 1 1 11  14 7  o 29.083  2.3415 207.434   32.246  212.986   43.496  200.658   48.050  29.564  3.0853 28.602  3.5230 0.9619083      4.682974 
1 1 1 11  14 8  o 25.500  2.6338 161.017   31.979  151.448   43.870  171.867   46.713  24.693  3.7257 26.306  3.7240 -1.612507      5.267685 
1 1 1 11  14 9  o 23.255  3.6931 176.262   39.241  69.970    76.795  213.824   45.652  17.184  6.6257 29.327  3.2645 -12.14238      7.386274 
1 1 1 11  14 10 o 18.929  3.8282 110.331   39.419  141.258   48.420  49.553    67.879  22.734  4.6239 15.124  6.1025 7.609791       7.656419 
1 1 1 11  14 11 o 20.788  3.2855 123.439   31.735  123.193   44.083  123.703   45.722  20.826  4.5650 20.751  4.7264 0.7458305E-01  6.571003 
1 1 1 11  14 12 o 19.087  3.5511 115.592   32.862  123.487   44.521  106.141   48.710  20.136  4.7190 18.037  5.3078 2.098940       7.102253 
1 1 1 11  14 13 o 9.4886  3.0534 2.8956    30.124  2.6062    40.167  3.2676    45.542  9.2752  4.2048 9.7020  4.4287 -0.4268160     6.106845 
1 1 1 11  15 0  o 14.649  3.0662 52.800    23.159  43.132    32.980  62.205    32.527  13.555  4.4317 15.743  4.2387 -2.187372      6.132412 
1 1 1 11  15 1  o 23.636  5.1522 142.107   56.432  142.107   56.432  0.0000    0.0000  23.636  5.1522 ?       ?      ?              ?        
1 1 1 11  15 2  o 36.786  2.9122 335.533   49.823  256.149   71.357  411.048   69.596  32.362  4.6239 41.211  3.5415 -8.848251      5.824372 
1 1 1 11  15 3  f 40.226  1.9207 391.877   36.388  405.809   48.353  373.683   55.257  41.090  2.4678 39.363  2.9438 1.726795       3.841389 
1 1 1 11  15 4  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 11  15 5  o 33.806  2.1703 274.876   34.429  265.326   44.538  289.056   54.270  33.126  2.8196 34.487  3.3001 -1.360958      4.340553 
1 1 1 11  15 6  o 23.986  2.9790 148.772   31.673  160.092   40.106  130.012   51.631  25.613  3.2837 22.359  4.9713 3.254463       5.957949 
1 1 1 11  15 7  o 30.474  2.3315 229.573   33.537  240.927   45.102  215.532   50.156  31.396  3.0126 29.552  3.5592 1.843796       4.663013 
1 1 1 11  15 8  o 26.510  2.8363 184.513   33.705  222.374   45.954  140.431   49.585  29.985  3.2139 23.034  4.6742 6.951347       5.672499 
1 1 1 11  15 9  o 10.554  2.9928 0.9816    26.688  -44.7696  38.343  43.972    37.169  7.7633  3.7059 13.345  4.7005 -5.581437      5.985685 
1 1 1 11  15 10 o 15.146  4.0654 53.625    40.756  26.927    52.597  93.744    64.476  12.667  5.2694 17.625  6.1923 -4.957703      8.130888 
1 1 1 11  15 11 o 22.522  3.1825 146.487   32.945  145.030   45.390  148.109   47.893  22.498  4.3886 22.546  4.6102 -0.4866409E-01 6.365021 
1 1 1 11  15 12 o 9.3425  2.9871 -0.5787   28.483  4.6033    38.474  -6.8632   42.370  9.4639  4.2163 9.2212  4.2325 0.2427311      5.974214 
1 1 1 11  16 0  o 12.512  2.9933 34.249    22.251  15.763    32.739  50.118    30.334  10.792  4.2771 14.231  4.1888 -3.438323      5.986619 
1 1 1 11  16 1  o 31.678  4.3840 244.985   66.223  244.985   66.223  0.0000    0.0000  31.678  4.3840 ?       ?      ?              ?        
1 1 1 11  16 2  o 39.389  2.7427 380.229   51.116  414.607   70.434  341.975   74.299  41.344  3.5727 37.434  4.1623 3.909397       5.485302 
1 1 1 11  16 3  o 38.704  1.9804 360.836   36.372  355.606   48.928  367.295   54.379  38.411  2.6712 38.996  2.9244 -0.5846024     3.960742 
1 1 1 11  16 4  f 20.165  3.1030 111.163   29.606  146.015   38.412  60.165    46.466  24.515  3.2859 15.815  5.2646 8.699713       6.205954 
1 1 1 11  16 5  o 17.929  3.4200 82.916    29.240  83.278    36.750  82.291    48.269  17.989  4.3352 17.868  5.2908 0.1213932      6.840057 
1 1 1 11  16 6  o 29.533  2.5168 215.064   34.491  215.640   44.075  214.152   55.400  29.696  3.1125 29.369  3.9558 0.3271408      5.033500 
1 1 1 11  16 7  o 25.719  2.7869 171.000   32.597  195.869   44.391  141.894   48.022  28.148  3.3073 23.291  4.4867 4.857065       5.573880 
1 1 1 11  16 8  o 16.113  3.3657 64.834    29.878  29.032    40.462  107.766   44.308  12.283  4.7888 19.944  4.7305 -7.661296      6.731301 
1 1 1 11  16 9  o 23.484  2.9350 147.183   31.937  165.737   45.093  128.509   45.238  25.338  3.7320 21.630  4.5310 3.708075       5.870080 
1 1 1 11  16 10 o 11.012  3.5039 -0.0462   34.787  -2.4023   40.825  6.1991    66.467  9.7599  4.3461 12.265  5.4973 -2.505229      7.007765 
1 1 1 11  16 11 o 14.312  3.3952 61.964    30.325  94.104    41.260  24.207    44.720  17.342  4.8172 11.282  4.7858 6.060587       6.790384 
1 1 1 11  16 12 o 13.168  3.3360 56.764    29.842  87.654    40.063  18.265    44.726  15.953  4.8422 10.383  4.5900 5.569619       6.671986 
1 1 1 11  17 0  o 48.900  1.6944 573.969   39.467  583.461   57.359  565.435   54.387  49.276  2.4411 48.523  2.3506 0.7534294      3.388807 
1 1 1 11  17 1  o 10.568  4.7029 -15.7574  47.726  -15.7574  47.726  0.0000    0.0000  10.568  4.7029 ?       ?      ?              ?        
1 1 1 11  17 2  o 25.383  3.1760 154.536   35.283  142.712   42.538  180.609   63.168  24.207  3.6851 26.559  5.1738 -2.351376      6.352037 
1 1 1 11  17 3  o 30.374  2.3704 230.269   32.944  249.273   42.231  200.727   52.653  32.115  2.7577 28.634  3.8562 3.480913       4.740811 
1 1 1 11  17 4  o 26.098  2.6275 167.628   32.190  169.922   42.187  164.432   49.803  26.382  3.3535 25.814  4.0459 0.5671024      5.254995 
1 1 1 11  17 5  f 23.458  2.8857 139.291   30.634  140.631   39.211  137.192   49.079  23.922  3.4374 22.994  4.6362 0.9278049      5.771496 
1 1 1 11  17 6  o 38.430  2.0859 363.647   37.876  375.395   50.805  348.947   56.829  39.212  2.7171 37.648  3.1655 1.563881       4.171714 
1 1 1 11  17 7  o 33.891  2.2454 288.018   35.905  316.310   49.204  255.795   52.513  35.809  2.8816 31.973  3.4443 3.835548       4.490729 
1 1 1 11  17 8  o 10.082  3.1464 -29.8964  29.325  -61.1716  35.652  35.520    51.562  6.7946  3.3211 13.369  5.3451 -6.573907      6.292872 
1 1 1 11  17 9  o 12.633  3.3889 33.720    30.449  0.7999    44.444  62.840    41.801  10.380  4.5827 14.886  4.9938 -4.505832      6.777835 
1 1 1 11  17 10 o 12.182  3.7637 11.745    34.802  -4.7858   39.485  69.298    73.674  9.3163  4.2011 15.047  6.2459 -5.730611      7.527343 
1 1 1 11  17 11 o 13.202  3.4322 56.274    28.914  66.576    39.087  43.824    42.968  14.204  4.8287 12.200  4.8788 2.004934       6.864308 
1 1 1 11  18 0  o 25.198  2.2764 153.733   27.326  163.431   39.059  144.437   38.242  25.985  3.1523 24.412  3.2851 1.572239       4.552900 
1 1 1 11  18 1  f 9.0754  4.2624 -46.5527  46.937  -46.5527  46.937  0.0000    0.0000  9.0754  4.2624 ?       ?      ?              ?        
1 1 1 11  18 2  f 11.607  3.3158 13.521    29.958  35.502    36.158  -34.6057  53.502  12.863  4.6248 10.351  4.7528 2.512550       6.631560 
1 1 1 11  18 3  o 34.934  2.1722 300.039   35.606  317.174   47.233  277.484   54.190  36.174  2.7382 33.693  3.3728 2.480995       4.344402 
1 1 1 11  18 4  o 12.400  3.2646 29.925    27.137  47.003    34.351  1.5733    44.260  13.835  4.5228 10.964  4.7089 2.870851       6.529123 
1 1 1 11  18 5  o 32.094  2.3087 257.706   34.649  278.316   46.023  230.741   52.643  33.721  2.8621 30.467  3.6234 3.253704       4.617488 
1 1 1 11  18 6  o 34.032  2.2388 290.673   35.868  322.068   49.013  254.471   52.631  36.164  2.8422 31.901  3.4598 4.262140       4.477562 
1 1 1 11  18 7  o 13.571  3.3397 44.661    28.204  67.292    38.322  17.919    41.658  15.708  4.7287 11.434  4.7173 4.273965       6.679323 
1 1 1 11  18 8  o 10.388  3.2614 -1.7304   32.002  5.9589    40.913  -13.8503  51.365  10.384  4.4936 10.392  4.7280 -0.8216858E-02 6.522728 
1 1 1 11  18 9  o 17.756  3.4298 95.892    31.740  131.909   44.497  58.585    45.287  21.335  4.5147 14.178  5.1643 7.156775       6.859528 
1 1 1 11  18 10 o 9.5508  3.2708 -41.1276  33.877  -55.9939  38.073  15.383    74.230  6.9618  3.4090 12.140  5.5832 -5.178079      6.541665 
1 1 1 11  18 11 o 7.7642  2.6000 -31.8102  27.000  5.0938    37.255  -72.6432  39.188  9.0605  4.0837 6.4678  3.2192 2.592768       5.200004 
1 1 1 11  19 0  o 7.3705  2.4348 -27.4625  21.034  -31.9148  32.005  -24.0771  27.908  7.5170  3.5270 7.2239  3.3577 0.2931352      4.869691 
1 1 1 11  19 1  o 12.610  5.2117 15.293    50.976  15.293    50.976  0.0000    0.0000  12.610  5.2117 ?       ?      ?              ?        
1 1 1 11  19 2  o 29.828  2.8198 206.256   38.002  179.752   45.784  264.959   68.137  27.056  3.5487 32.601  4.3831 -5.544674      5.639552 
1 1 1 11  19 3  o 17.973  3.1969 85.770    27.601  99.285    37.070  68.957    41.347  19.624  4.0939 16.323  4.9113 3.301214       6.393839 
1 1 1 11  19 4  o 29.412  2.3747 214.702   33.041  220.098   44.414  208.014   49.445  29.902  3.1148 28.922  3.5852 0.9797592      4.749303 
1 1 1 11  19 5  o 20.929  2.9453 110.216   28.684  78.384    37.606  154.497   44.354  17.111  4.5356 24.747  3.7587 -7.635414      5.890666 
1 1 1 11  19 6  o 13.152  3.0919 39.110    26.563  74.256    35.442  -5.9309   40.123  16.533  4.4131 9.7704  4.3318 6.762743       6.183805 
1 1 1 11  19 7  o 18.694  3.4690 95.791    32.285  142.613   49.633  61.450    42.506  22.506  4.7728 14.882  5.0355 7.624493       6.937991 
1 1 1 11  19 8  o 11.936  3.7447 12.647    41.128  -11.4025  74.753  23.088    49.253  12.010  5.5518 11.862  5.0267 0.1482687      7.489353 
1 1 1 11  19 9  o 18.715  3.4594 110.699   31.221  113.315   43.124  107.818   45.261  19.100  4.7537 18.331  5.0272 0.7696457      6.918838 
1 1 1 11  19 10 o 10.782  3.4504 18.976    34.163  22.660    38.431  5.0978    74.587  10.323  4.4094 11.241  5.3084 -0.9184675     6.900874 
1 1 1 11  20 0  o 16.967  3.4065 80.358    30.070  33.074    55.246  100.263   35.844  14.100  5.5661 19.834  3.9287 -5.734854      6.812921 
1 1 1 11  20 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 11  20 2  o 23.687  3.7012 123.446   36.590  94.067    41.869  218.404   75.274  18.893  4.6732 28.481  5.7408 -9.587418      7.402449 
1 1 1 11  20 3  o 30.229  2.7786 231.382   38.181  224.225   63.730  235.389   47.687  29.610  4.5136 30.848  3.2419 -1.238262      5.557237 
1 1 1 11  20 4  o 14.847  3.1498 44.702    28.040  -0.0591   36.813  106.561   43.276  9.8071  4.2533 19.887  4.6471 -10.08037      6.299667 
1 1 1 11  20 5  o 12.220  3.0265 12.191    26.522  -34.5804  34.666  78.210    41.186  7.6249  3.6062 16.816  4.8614 -9.191080      6.052955 
1 1 1 11  20 6  o 10.120  3.0276 4.2192    26.062  -15.9952  35.605  27.551    38.253  8.5423  3.9058 11.698  4.6273 -3.155707      6.055290 
1 1 1 11  20 7  o 10.906  3.1537 16.755    27.114  -4.9390   37.459  40.627    39.295  9.2164  4.1292 12.595  4.7679 -3.379055      6.307343 
1 1 1 11  20 8  o 11.550  3.6622 9.8921    43.193  -32.7543  70.747  35.234    54.537  10.666  5.0755 12.435  5.2806 -1.769505      7.324312 
1 1 1 11  20 9  o 10.826  3.2261 27.080    28.104  23.336    36.824  32.305    43.494  10.369  4.3676 11.282  4.7492 -0.9135532     6.452182 
1 1 1 11  21 0  o 11.566  3.2586 11.145    26.367  44.531    46.019  -5.1699   32.171  14.170  5.1992 8.9626  3.9298 5.207107       6.517253 
1 1 1 11  21 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 11  21 2  o 11.110  3.4079 6.1594    30.303  14.877    34.479  -23.4299  63.522  10.641  4.3292 11.580  5.2643 -0.9390106     6.815795 
1 1 1 11  21 3  o 12.427  3.2588 34.120    26.152  44.492    35.006  21.022    39.339  13.329  4.5695 11.526  4.6474 1.802638       6.517567 
1 1 1 11  21 4  o 12.156  3.1426 23.943    26.166  -7.4443   34.921  64.123    39.511  9.0036  4.0137 15.309  4.8366 -6.305846      6.285106 
1 1 1 11  21 5  o 13.047  3.3900 43.061    27.830  48.882    37.570  35.984    41.426  13.541  4.7286 12.553  4.8590 0.9881077      6.780058 
1 1 1 11  21 6  o 11.526  3.1920 28.575    25.510  18.608    33.897  41.593    38.739  10.412  4.2707 12.640  4.7451 -2.227428      6.383932 
1 1 1 11  21 7  o 9.1038  2.8238 -13.1804  25.117  -46.5681  33.090  32.201    38.579  6.6804  3.2508 11.527  4.6183 -4.846815      5.647697 
1 1 1 11  21 8  o 11.664  3.6181 28.398    39.876  -0.2269   60.374  50.547    53.108  10.610  4.9339 12.719  5.2932 -2.108796      7.236120 
1 1 1 11  22 0  o 30.459  2.5064 222.873   35.305  271.573   59.356  196.212   43.918  32.825  3.7921 28.093  3.2784 4.731178       5.012785 
1 1 1 11  22 1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 11  22 2  o 9.1589  3.1268 -51.9420  28.037  -61.3550  30.925  -8.4924   66.442  6.1001  3.0040 12.218  5.4847 -6.117576      6.253513 
1 1 1 11  22 3  o 10.918  3.0602 18.700    25.392  38.426    32.873  -10.4797  39.982  12.422  4.4157 9.4147  4.2381 3.007456       6.120426 
1 1 1 11  22 4  o 20.076  3.0827 111.559   28.700  91.392    38.844  135.803   42.591  17.927  4.5393 22.224  4.1721 -4.297094      6.165335 
1 1 1 11  22 5  o 9.7001  2.9695 6.4913    24.990  2.4615    32.837  12.037    38.523  9.0996  3.9806 10.301  4.4077 -1.201056      5.939049 
1 1 1 11  22 6  o 9.7434  2.9934 7.3524    25.549  -2.8410   33.164  22.235    40.072  8.6392  3.8769 10.848  4.5620 -2.208556      5.986789 
1 1 1 11  22 7  o 13.572  3.2050 47.570    27.547  7.2192    35.624  107.578   43.443  9.2532  4.0931 17.891  4.9329 -8.637379      6.409942 
1 1 1 11  23 0  o 12.516  3.4629 29.542    30.929  9.8946    44.753  47.507    42.794  11.185  4.7675 13.848  5.0239 -2.662725      6.925890 
1 1 1 11  23 1  o 15.982  5.5427 71.266    51.577  71.266    51.577  0.0000    0.0000  15.982  5.5427 ?       ?      ?              ?        
1 1 1 11  23 2  o 5.7480  2.1268 -98.2918  22.035  -82.9697  23.379  -220.1883 65.941  4.3207  2.1924 7.1753  3.6451 -2.854560      4.253632 
1 1 1 11  23 3  f 8.8161  2.8868 -18.9235  28.170  2.8343    31.734  -99.7903  61.179  9.0646  3.9401 8.5677  4.2203 0.4968739      5.773695 
1 1 1 11  23 4  o 12.969  3.4126 47.281    31.412  68.261    35.938  -20.6240  64.657  15.121  4.5854 10.818  5.0556 4.303189       6.825296 
1 1 1 11  23 5  o 9.2360  2.8626 2.2849    25.226  21.389    33.823  -21.6651  37.870  10.294  4.2491 8.1781  3.8370 2.115724       5.725156 
1 1 1 11  23 6  o 12.885  3.1478 51.956    27.340  82.634    35.800  9.0258    42.350  15.950  4.5073 9.8192  4.3955 6.131090       6.295695 
1 1 1 11  24 0  o 17.657  3.4730 89.451    29.661  94.134    48.609  86.673    37.439  17.791  5.3189 17.522  4.4672 0.2691460      6.945980 
1 1 1 11  24 1  o 13.907  5.2490 52.424    47.537  52.424    47.537  0.0000    0.0000  13.907  5.2490 ?       ?      ?              ?        
1 1 1 11  24 2  o 13.160  3.6996 21.567    29.998  0.3412    33.721  102.079   65.674  9.0385  3.9910 17.281  6.2306 -8.242686      7.399240 
1 1 1 11  24 3  o 10.658  3.0945 22.460    25.588  32.247    34.854  11.018    37.686  11.354  4.4396 9.9626  4.3121 1.391136       6.189018 
1 1 1 11  24 4  o 10.809  3.1308 24.563    26.080  9.0777    35.050  43.772    39.037  9.4178  4.1163 12.199  4.7183 -2.781567      6.261503 
1 1 1 11  24 5  o 16.991  3.1525 100.376   28.847  138.943   38.771  52.552    43.174  21.461  3.9336 12.520  4.9275 8.940471       6.305012 
1 1 1 11  25 0  o 12.628  3.2772 40.786    26.096  62.473    40.314  25.145    34.236  14.410  4.9038 10.846  4.3488 3.563845       6.554372 
1 1 1 11  25 1  o 13.084  5.0932 49.340    45.713  49.340    45.713  0.0000    0.0000  13.084  5.0932 ?       ?      ?              ?        
1 1 1 11  25 2  o 11.978  3.4552 38.359    29.625  41.576    34.468  29.263    57.963  11.986  4.4805 11.970  5.2611 0.1522827E-01  6.910405 
1 1 1 11  25 3  o 8.9970  2.8246 4.3658    24.249  -4.8155   33.005  15.135    35.745  8.2761  3.7748 9.7179  4.2028 -1.441795      5.649191 
1 1 1 11  26 0  o 6.7639  2.3122 -36.5628  22.441  -45.2364  35.172  -30.6078  29.143  6.8920  3.3532 6.6358  3.1846 0.2561994      4.624463 
1 1 1 11  26 1  o 17.047  5.2926 105.302   47.532  105.302   47.532  0.0000    0.0000  17.047  5.2926 ?       ?      ?              ?        
1 1 1 11  26 2  o 9.3314  3.0715 -14.9985  28.667  -36.3452  33.494  43.468    55.432  6.8291  3.3109 11.834  5.1743 -5.004708      6.142946 
1 1 1 12  0  0  o 35.993  2.9727 324.136   48.379  334.370   64.076  310.565   73.784  36.842  3.7352 35.143  4.6255 -0.000000      0.000000 
1 1 1 12  0  1  o 49.832  2.5184 599.373   58.908  566.535   79.138  640.179   88.217  48.308  3.4768 51.356  3.6445 -0.000000      0.000000 
1 1 1 12  0  2  o 19.753  4.4301 129.754   39.627  160.544   50.223  78.969    64.501  24.607  4.8046 14.898  7.4445 -0.000000      0.000000 
1 1 1 12  0  3  o 34.798  3.0769 307.653   47.523  356.836   66.117  255.085   68.354  38.069  3.7239 31.526  4.8993 -0.000000      0.000000 
1 1 1 12  0  4  o 33.952  3.0555 289.747   47.245  290.229   65.751  289.232   67.932  34.019  4.2294 33.884  4.4108 -0.000000      0.000000 
1 1 1 12  0  5  o 65.781  2.3928 1045.68   74.516  1036.46   107.703 1054.15   103.205 65.478  3.4718 66.084  3.2937 -0.000000      0.000000 
1 1 1 12  0  6  o 39.522  2.8863 379.664   52.358  439.024   82.182  339.110   67.928  42.106  4.1882 36.937  3.9728 -0.000000      0.000000 
1 1 1 12  0  7  o 41.516  2.8620 421.020   54.656  459.712   86.049  394.853   70.765  43.041  4.2904 39.991  3.7890 -0.000000      0.000000 
1 1 1 12  0  8  o 52.289  4.7126 678.482   115.310 678.482   115.310 0.0000    0.0000  52.289  4.7126 52.289  4.7126 -0.000000      0.000000 
1 1 1 12  0  9  o 48.289  2.9465 595.579   63.165  508.615   101.305 650.890   80.792  44.920  4.8750 51.658  3.3110 -0.000000      0.000000 
1 1 1 12  0  10 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 12  0  11 o 9.9847  4.3744 15.351    39.471  49.350    67.545  -2.2792   48.640  12.030  7.0399 7.9395  5.1943 -0.000000      0.000000 
1 1 1 12  0  12 o 10.840  4.4726 38.404    41.320  -0.4454   67.884  61.270    52.079  9.2124  6.0653 12.467  6.5749 -0.000000      0.000000 
1 1 1 12  0  13 o 6.8228  3.3809 -46.4268  41.135  -64.5277  65.240  -34.4820  52.997  6.8700  4.8598 6.7756  4.7015 -0.000000      0.000000 
1 1 1 12  0  14 o 11.753  4.8319 61.770    48.530  19.476    74.946  92.309    63.685  9.6317  6.3517 13.874  7.2833 -0.000000      0.000000 
1 1 1 12  1  0  o 32.039  2.1420 246.331   32.306  197.592   44.847  298.902   46.577  28.725  3.2741 35.352  2.7629 -6.626844      4.284071 
1 1 1 12  1  1  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 12  1  2  o 43.052  1.8413 443.398   37.756  473.605   53.986  414.477   52.824  44.490  2.5447 41.614  2.6620 2.876678       3.682639 
1 1 1 12  1  3  o 45.800  1.7848 501.884   38.965  483.952   54.388  520.795   55.851  44.959  2.5369 46.641  2.5112 -1.681946      3.569550 
1 1 1 12  1  4  o 57.980  2.4153 805.144   66.777  805.144   66.777  0.0000    0.0000  57.980  2.4153 ?       ?      ?              ?        
1 1 1 12  1  5  o 51.827  1.7500 644.093   43.248  642.127   61.244  646.049   61.081  51.748  2.4819 51.907  2.4677 -0.1595078     3.499961 
1 1 1 12  1  6  o 33.261  2.0706 267.052   32.639  303.189   46.418  231.712   45.902  35.513  2.7410 31.010  3.1043 4.503164       4.141227 
1 1 1 12  1  7  o 11.682  3.1323 18.522    25.646  -6.1884   36.144  43.577    36.395  9.5957  4.1874 13.769  4.6595 -4.173306      6.264645 
1 1 1 12  1  8  o 18.821  6.8658 78.352    80.086  0.0000    0.0000  78.352    80.086  ?       ?      18.821  6.8658 ?              ?        
1 1 1 12  1  9  f 31.130  2.3696 237.323   34.997  214.331   50.121  259.198   48.888  29.610  3.5497 32.650  3.1401 -3.039764      4.739274 
1 1 1 12  1  10 o 27.045  2.7199 182.271   34.870  201.391   48.866  162.435   49.772  28.566  3.5875 25.525  4.0892 3.040449       5.439782 
1 1 1 12  1  11 o 21.215  3.1841 119.519   31.755  96.197    46.291  140.249   43.644  18.847  5.0490 23.583  3.8810 -4.735956      6.368253 
1 1 1 12  1  12 o 19.601  3.2984 106.188   30.723  130.326   43.910  83.038    43.002  21.969  4.3455 17.233  4.9632 4.735609       6.596745 
1 1 1 12  1  13 o 12.287  3.4188 30.986    30.704  55.093    43.409  6.8493    43.435  14.043  5.0651 10.531  4.5932 3.511351       6.837607 
1 1 1 12  1  14 o 10.960  3.3504 15.756    33.177  -9.3865   47.095  40.527    46.747  9.6041  4.4281 12.315  5.0291 -2.711130      6.700703 
1 1 1 12  2  0  o 55.180  1.7056 727.068   44.846  689.367   62.482  767.123   64.403  53.705  2.4398 56.656  2.3839 -2.951042      3.411109 
1 1 1 12  2  1  o 51.800  1.7037 641.639   42.062  616.120   59.319  667.445   59.652  50.762  2.4506 52.839  2.3675 -2.077023      3.407419 
1 1 1 12  2  2  o 26.142  2.3691 165.644   29.196  189.638   40.669  140.128   41.940  28.131  3.0318 24.154  3.6413 3.976543       4.738242 
1 1 1 12  2  3  o 40.155  1.8967 386.713   36.235  355.621   51.100  418.158   51.390  38.522  2.7818 41.787  2.5790 -3.264912      3.793407 
1 1 1 12  2  4  o 16.265  3.1316 64.912    26.717  97.797    37.558  31.225    38.013  19.763  4.1188 12.766  4.7185 6.997109       6.263296 
1 1 1 12  2  5  o 59.660  1.6893 852.855   48.040  840.868   66.843  865.660   69.089  59.230  2.3667 60.090  2.4112 -0.8607941     3.378580 
1 1 1 12  2  6  o 19.757  3.0482 99.845    27.936  115.437   38.282  82.083    40.859  21.510  3.8748 18.004  4.7065 3.506247       6.096311 
1 1 1 12  2  7  o 12.556  3.2313 26.784    26.937  53.254    37.827  -0.4479   38.367  14.845  4.7369 10.267  4.3961 4.578072       6.462554 
1 1 1 12  2  8  o 12.194  5.5218 -32.5271  69.050  0.0000    0.0000  -32.5271  69.050  ?       ?      12.194  5.5218 ?              ?        
1 1 1 12  2  9  o 12.791  3.3273 29.471    28.015  53.082    39.953  6.6344    39.292  14.801  4.8796 10.781  4.5248 4.019967       6.654607 
1 1 1 12  2  10 o 12.003  3.3875 20.786    29.521  10.371    42.234  30.735    41.281  11.284  4.7103 12.722  4.8697 -1.437470      6.774978 
1 1 1 12  2  11 o 10.047  3.0188 -8.6635   27.890  28.433    38.735  -48.5973  40.189  12.164  4.7012 7.9309  3.7882 4.232677       6.037561 
1 1 1 12  2  12 f 10.065  3.1248 -3.7231   29.303  -19.1206  41.565  11.492    41.318  9.2151  4.2158 10.915  4.6135 -1.699929      6.249651 
1 1 1 12  2  13 o 8.1617  2.7567 -45.3798  30.432  -65.1967  43.859  -26.9815  42.261  7.5982  3.7073 8.7252  4.0808 -1.127038      5.513312 
1 1 1 12  2  14 o 18.620  3.7409 117.665   37.357  163.939   53.155  72.503    52.513  22.625  5.0543 14.614  5.5166 8.011105       7.481878 
1 1 1 12  3  0  o 31.208  2.2651 238.843   32.490  311.433   45.946  166.241   45.949  36.086  2.6700 26.330  3.6597 9.756468       4.530170 
1 1 1 12  3  1  o 17.956  3.0797 80.632    26.089  82.088    37.516  79.269    36.304  18.112  4.3897 17.801  4.3206 0.3110657      6.159366 
1 1 1 12  3  2  o 57.650  1.6883 795.101   46.396  767.531   65.426  822.992   65.804  56.642  2.4223 58.659  2.3526 -2.016335      3.376695 
1 1 1 12  3  3  o 34.702  2.0477 289.206   33.810  310.945   47.774  267.394   47.854  36.019  2.7815 33.386  3.0059 2.632133       4.095387 
1 1 1 12  3  4  o 51.082  1.7231 625.620   41.930  657.115   59.235  593.990   59.362  52.378  2.3716 49.786  2.5004 2.591972       3.446260 
1 1 1 12  3  5  o 63.718  1.6754 972.767   50.887  936.264   71.160  1010.97   72.797  62.492  2.3880 64.943  2.3507 -2.450813      3.350860 
1 1 1 12  3  6  o 42.432  1.8689 433.055   37.773  441.628   52.533  423.879   54.352  42.877  2.5694 41.988  2.7146 0.8887482      3.737777 
1 1 1 12  3  7  o 19.791  2.9068 102.625   28.658  170.928   40.142  31.626    40.926  26.598  3.1649 12.983  4.8766 13.61534       5.813568 
1 1 1 12  3  8  o 32.379  6.2406 273.183   92.860  0.0000    0.0000  273.183   92.860  ?       ?      32.379  6.2406 ?              ?        
1 1 1 12  3  9  o 25.267  2.8835 161.995   33.292  191.630   46.418  130.601   47.775  27.996  3.4770 22.538  4.6010 5.457870       5.767062 
1 1 1 12  3  10 o 24.776  3.0047 159.734   33.693  113.531   47.944  204.816   47.359  20.730  4.9233 28.822  3.4458 -8.091686      6.009367 
1 1 1 12  3  11 o 18.701  3.5461 95.638    32.494  107.300   44.583  82.423    47.460  19.966  4.7515 17.437  5.2653 2.528896       7.092251 
1 1 1 12  3  12 o 9.3810  2.9884 -21.2359  29.657  10.792    41.585  -54.3857  42.307  10.872  4.6137 7.8901  3.7994 2.981945       5.976789 
1 1 1 12  3  13 o 9.5954  3.1581 -23.7523  34.823  -23.6378  46.361  -23.9006  52.750  9.2868  4.3202 9.9040  4.6077 -0.6171827     6.316266 
1 1 1 12  3  14 o 11.226  3.4507 21.429    34.750  6.9894    48.738  36.361    49.560  10.406  4.6823 12.045  5.0699 -1.638817      6.901305 
1 1 1 12  4  0  o 59.280  1.6940 840.202   47.866  810.683   67.604  869.879   67.784  58.233  2.4345 60.327  2.3563 -2.093689      3.388079 
1 1 1 12  4  1  o 30.518  2.1128 223.064   30.734  222.400   42.843  223.767   44.114  30.473  2.9484 30.563  3.0269 -0.8982658E-01 4.225514 
1 1 1 12  4  2  o 31.566  2.1043 239.062   31.623  254.920   44.756  223.253   44.688  32.617  2.8775 30.514  3.0712 2.103569       4.208650 
1 1 1 12  4  3  o 59.641  1.6924 852.698   48.030  916.990   67.951  788.507   67.898  61.900  2.3021 57.383  2.4814 4.517509       3.384796 
1 1 1 12  4  4  o 45.753  1.7922 502.817   39.020  530.468   54.589  473.930   55.797  47.051  2.4331 44.454  2.6322 2.596889       3.584428 
1 1 1 12  4  5  o 25.399  2.3799 155.386   28.807  150.664   39.907  160.523   41.626  24.998  3.3478 25.800  3.3835 -0.8019104     4.759871 
1 1 1 12  4  6  f 55.178  2.4668 731.104   64.904  0.0000    0.0000  731.104   64.904  ?       ?      55.178  2.4668 ?              ?        
1 1 1 12  4  7  o 8.0363  2.6440 -30.8294  24.611  -20.4499  32.282  -45.2328  38.029  8.1679  3.7285 7.9048  3.7498 0.2630172      5.288018 
1 1 1 12  4  8  o 10.671  5.0742 -81.8934  70.445  0.0000    0.0000  -81.8934  70.445  ?       ?      10.671  5.0742 ?              ?        
1 1 1 12  4  9  o 31.161  2.4459 237.851   36.291  251.322   51.203  224.253   51.445  32.074  3.3478 30.248  3.5667 1.825563       4.891728 
1 1 1 12  4  10 o 16.591  3.5596 70.555    32.017  42.668    45.683  97.478    44.887  13.996  5.1727 19.185  4.8915 -5.188977      7.119276 
1 1 1 12  4  11 o 20.706  4.7136 115.500   45.497  0.0000    0.0000  115.500   45.497  ?       ?      20.706  4.7136 ?              ?        
1 1 1 12  4  12 o 13.485  3.6601 41.754    34.075  16.831    54.363  57.883    43.732  12.298  5.2485 14.671  5.1029 -2.372335      7.320261 
1 1 1 12  4  13 o 10.856  3.3957 -11.4637  38.399  -74.5209  57.449  39.458    51.625  8.7379  4.2588 12.974  5.2901 -4.236181      6.791358 
1 1 1 12  4  14 o 9.8028  3.2894 -20.4962  38.910  -19.0212  47.126  -23.6552  68.968  9.1046  4.2744 10.501  5.0010 -1.396362      6.578816 
1 1 1 12  5  0  o 63.842  2.3574 974.362   71.768  974.362   71.768  0.0000    0.0000  63.842  2.3574 ?       ?      ?              ?        
1 1 1 12  5  1  o 31.340  2.1090 235.255   31.373  266.330   45.134  206.202   43.640  33.349  2.8382 29.330  3.1202 4.018345       4.217958 
1 1 1 12  5  2  o 38.313  1.9248 351.540   35.151  338.316   49.329  365.182   50.103  37.579  2.7528 39.047  2.6909 -1.467747      3.849535 
1 1 1 12  5  3  o 24.179  2.6252 141.996   29.351  118.871   40.070  168.768   43.115  21.869  3.9895 26.490  3.4132 -4.621334      5.250364 
1 1 1 12  5  4  o 28.858  2.2075 200.004   30.343  187.045   42.144  213.953   43.722  27.885  3.1694 29.831  3.0736 -1.946226      4.415040 
1 1 1 12  5  5  o 39.977  1.9011 382.764   36.168  350.964   49.774  418.339   52.646  38.218  2.7312 41.735  2.6453 -3.517403      3.802260 
1 1 1 12  5  6  o 48.348  1.7988 561.675   41.464  548.671   58.415  574.881   58.865  47.781  2.5639 48.915  2.5237 -1.133938      3.597545 
1 1 1 12  5  7  o 37.407  2.4030 348.565   41.352  295.903   64.636  385.055   53.804  34.854  3.8890 39.960  2.8236 -5.105721      4.805936 
1 1 1 12  5  8  o 24.353  6.6667 157.595   79.681  0.0000    0.0000  157.595   79.681  ?       ?      24.353  6.6667 ?              ?        
1 1 1 12  5  9  o 9.6909  3.0638 -14.2613  28.918  -15.3397  39.459  -13.0101  42.502  9.4280  4.2300 9.9538  4.4333 -0.5257311     6.127536 
1 1 1 12  5  10 o 25.555  2.9156 166.079   34.565  187.412   49.612  145.957   48.184  27.416  3.7949 23.694  4.4274 3.722015       5.831212 
1 1 1 12  5  11 o 31.039  2.4121 241.329   35.599  237.356   48.394  246.014   52.551  30.813  3.2936 31.265  3.5249 -0.4519367     4.824207 
1 1 1 12  5  12 o 10.155  3.1779 -2.6657   30.168  -6.8079   40.229  2.6567    45.602  9.6122  4.2948 10.699  4.6852 -1.086444      6.355784 
1 1 1 12  5  13 o 15.478  3.9886 66.283    38.370  36.652    48.534  115.674   62.660  12.554  5.1252 18.401  6.1130 -5.847072      7.977213 
1 1 1 12  5  14 o 10.042  3.3894 -25.5134  39.414  -43.0104  46.614  18.365    73.818  8.1758  3.9498 11.909  5.5093 -3.733166      6.778874 
1 1 1 12  6  0  o 65.413  2.3807 1023.16   74.260  0.0000    0.0000  1023.16   74.260  ?       ?      65.413  2.3807 ?              ?        
1 1 1 12  6  1  o 38.061  2.6681 346.841   48.426  0.0000    0.0000  346.841   48.426  ?       ?      38.061  2.6681 ?              ?        
1 1 1 12  6  2  o 30.248  3.1082 219.572   44.832  0.0000    0.0000  219.572   44.832  ?       ?      30.248  3.1082 ?              ?        
1 1 1 12  6  3  o 24.537  3.2187 158.931   34.386  117.620   57.253  182.240   43.006  21.545  5.5413 27.529  3.2761 -5.984013      6.437311 
1 1 1 12  6  4  o 29.253  2.6337 199.236   35.539  235.911   60.023  179.439   44.100  31.218  4.0321 27.287  3.3892 3.931416       5.267308 
1 1 1 12  6  5  o 21.544  2.8307 114.894   28.298  94.468    39.492  136.448   40.568  19.331  4.3849 23.756  3.5812 -4.424835      5.661491 
1 1 1 12  6  6  o 40.513  1.9587 395.752   37.628  344.048   52.658  449.696   53.787  37.783  2.9227 43.244  2.6084 -5.460381      3.917410 
1 1 1 12  6  7  o 14.632  3.0893 41.096    28.109  -10.7250  38.910  97.654    40.650  9.6864  4.2816 19.578  4.4546 -9.891078      6.178639 
1 1 1 12  6  8  o 12.577  3.8426 -22.0166  38.186  -45.3504  44.332  45.061    75.165  8.7580  4.1225 16.395  6.4860 -7.637304      7.685269 
1 1 1 12  6  9  o 41.630  2.1937 430.449   42.641  513.297   59.204  341.143   61.467  45.984  2.7000 37.276  3.4581 8.708157       4.387308 
1 1 1 12  6  10 o 20.103  3.5285 108.403   33.697  113.820   47.155  102.750   48.171  20.658  4.8669 19.548  5.1103 1.110222       7.057049 
1 1 1 12  6  11 o 21.482  3.2423 123.481   32.213  101.849   43.613  149.447   47.782  19.291  4.7684 23.674  4.3945 -4.382994      6.484520 
1 1 1 12  6  12 o 9.0725  2.9650 -28.6938  30.166  -49.6647  40.085  -1.3061   45.809  7.6978  3.7047 10.447  4.6304 -2.749520      5.930037 
1 1 1 12  6  13 o 19.817  4.8399 133.804   53.298  219.719   94.210  93.362    64.637  23.177  7.4841 16.456  6.1388 6.720518       9.679705 
1 1 1 12  6  14 f 11.231  3.6653 16.240    41.571  17.926    47.710  10.924    84.722  10.609  4.7126 11.853  5.6152 -1.243624      7.330697 
1 1 1 12  7  0  o 38.549  1.8798 356.664   34.451  372.932   47.655  338.855   49.861  39.479  2.5314 37.618  2.7796 1.860695       3.759536 
1 1 1 12  7  1  o 37.484  1.9050 336.596   34.037  338.554   47.544  334.537   48.748  37.598  2.6518 37.369  2.7357 0.2290878      3.809999 
1 1 1 12  7  2  o 32.931  2.0627 260.020   32.355  257.128   44.615  263.229   46.992  32.742  2.8576 33.120  2.9755 -0.3778992     4.125476 
1 1 1 12  7  3  o 19.604  3.0115 97.034    27.255  102.142   36.853  90.868    40.494  20.224  3.9631 18.983  4.5354 1.240566       6.023022 
1 1 1 12  7  4  o 13.666  3.2453 42.552    25.305  52.205    34.782  31.698    36.883  14.651  4.5240 12.681  4.6543 1.969204       6.490674 
1 1 1 12  7  5  o 74.009  1.6808 1312.31   59.252  1230.15   82.119  1401.54   85.578  71.590  2.4055 76.427  2.3482 -4.836662      3.361614 
1 1 1 12  7  6  o 36.731  2.0597 323.620   35.906  282.397   49.046  371.230   52.709  34.210  3.0065 39.252  2.8160 -5.042015      4.119373 
1 1 1 12  7  7  o 43.123  2.2897 440.735   45.238  416.289   55.962  486.828   76.844  41.521  2.8265 44.725  3.6031 -3.204403      4.579435 
1 1 1 12  7  8  o 15.920  3.9196 11.784    40.018  -39.4969  47.701  133.635   73.530  9.4209  4.3825 22.420  6.4997 -12.99917      7.839162 
1 1 1 12  7  9  o 26.307  2.9034 171.317   36.289  158.323   48.856  187.309   54.198  25.214  4.0635 27.400  4.1481 -2.186539      5.806809 
1 1 1 12  7  10 o 11.919  3.4265 19.914    30.515  19.747    43.515  20.075    42.803  11.941  4.8614 11.898  4.8300 0.4328728E-01  6.852899 
1 1 1 12  7  11 o 12.440  3.8247 7.6400    37.415  28.313    73.645  0.4479    43.438  14.380  6.1222 10.500  4.5860 3.880376       7.649318 
1 1 1 12  7  12 o 13.467  3.9939 7.2736    40.754  97.854    77.461  -27.3976  47.924  17.537  6.6807 9.3978  4.3787 8.139001       7.987774 
1 1 1 12  7  13 o 15.038  4.3292 75.912    48.866  50.280    91.146  86.251    57.888  14.228  6.4025 15.848  5.8287 -1.619411      8.658322 
1 1 1 12  7  14 o 12.717  4.0359 30.813    58.140  -84.5112  88.401  118.723   77.182  9.8300  4.8832 15.604  6.4273 -5.773543      8.071891 
1 1 1 12  8  0  o 59.620  1.6657 849.794   47.331  811.989   66.068  889.653   67.839  58.257  2.3783 60.983  2.3328 -2.726395      3.331419 
1 1 1 12  8  1  o 49.636  1.7297 588.593   40.828  529.977   56.438  652.946   59.135  47.043  2.5159 52.229  2.3744 -5.185749      3.459378 
1 1 1 12  8  2  o 35.687  1.9619 305.842   33.316  311.052   45.886  300.034   48.449  36.017  2.6718 35.357  2.8736 0.6594086      3.923748 
1 1 1 12  8  3  o 44.041  1.8119 463.077   37.942  437.170   51.339  494.260   56.324  42.695  2.5217 45.388  2.6024 -2.693607      3.623713 
1 1 1 12  8  4  o 13.098  3.1241 28.732    25.030  1.3496    32.462  68.881    39.307  9.6061  4.0764 16.589  4.7352 -6.983070      6.248103 
1 1 1 12  8  5  o 18.324  2.9948 88.457    27.402  125.271   36.542  41.166    41.418  22.764  3.3664 13.884  4.9542 8.880419       5.989674 
1 1 1 12  8  6  o 31.464  2.2629 238.658   33.876  227.770   46.073  251.472   49.981  30.693  3.1480 32.235  3.2516 -1.542448      4.525736 
1 1 1 12  8  7  o 7.3388  2.5583 -76.9186  28.650  -67.6079  34.301  -98.3995  52.101  6.5458  3.2115 8.1318  3.9831 -1.586012      5.116534 
1 1 1 12  8  8  o 20.803  4.4720 108.129   46.512  91.683    57.338  139.773   79.536  18.817  5.8082 22.790  6.8015 -3.972952      8.944023 
1 1 1 12  8  9  o 26.924  3.8354 206.649   42.682  225.783   50.119  156.150   81.424  30.236  3.4761 23.613  6.8380 6.623707       7.670881 
1 1 1 12  8  10 o 12.958  3.8349 22.499    36.565  30.554    41.923  -3.1094   74.753  12.567  4.8815 13.349  5.9159 -0.7823353     7.669829 
1 1 1 12  8  11 o 5.9218  2.0933 -92.9445  24.995  -62.7884  32.076  -139.5603 39.880  6.2135  3.0597 5.6301  2.8575 0.5833616      4.186588 
1 1 1 12  8  12 o 14.445  3.6787 59.376    33.534  76.539    44.661  37.195    50.772  15.984  5.1521 12.906  5.2524 3.077833       7.357398 
1 1 1 12  8  13 f 16.247  4.6257 92.540    52.791  160.315   90.807  57.941    64.881  18.730  7.2096 13.763  5.7973 4.967630       9.251331 
1 1 1 12  9  0  o 25.538  2.3390 156.304   28.444  145.396   39.271  168.342   41.255  24.601  3.3476 26.476  3.2677 -1.874823      4.678083 
1 1 1 12  9  1  o 42.792  1.8345 439.921   37.318  455.513   51.382  422.514   54.288  43.607  2.4710 41.978  2.7121 1.629280       3.668957 
1 1 1 12  9  2  o 20.302  2.9056 106.001   27.397  138.416   37.457  68.713    40.175  23.982  3.2755 16.623  4.8001 7.358831       5.811201 
1 1 1 12  9  3  o 29.910  2.2045 218.101   30.968  235.842   41.506  195.822   46.512  31.330  2.7783 28.491  3.4235 2.838533       4.408996 
1 1 1 12  9  4  o 36.853  2.3417 311.459   38.408  285.046   45.815  373.909   70.448  34.423  2.7911 39.283  3.7608 -4.860363      4.683377 
1 1 1 12  9  5  o 23.101  3.4669 149.827   33.144  167.331   38.419  98.891    65.537  26.331  3.0598 19.871  6.2222 6.460478       6.933788 
1 1 1 12  9  6  f 30.713  2.4393 240.426   33.823  280.926   44.024  182.081   52.840  34.135  2.7046 27.292  4.0602 6.842855       4.878517 
1 1 1 12  9  7  o 18.159  3.7713 85.232    34.124  89.781    42.368  76.832    57.575  18.660  4.7495 17.658  5.8594 1.001083       7.542565 
1 1 1 12  9  8  o 12.180  3.8230 -9.3900   41.106  -7.8035   49.190  -13.0621  74.839  11.022  4.8454 13.338  5.9146 -2.315780      7.645936 
1 1 1 12  9  9  o 49.339  1.9532 595.205   45.932  574.611   64.970  615.783   64.945  48.464  2.8113 50.215  2.7123 -1.750427      3.906394 
1 1 1 12  9  10 o 13.287  3.3068 33.928    29.410  74.910    41.861  -6.0203   41.330  16.606  4.9294 9.9684  4.4091 6.637259       6.613582 
1 1 1 12  9  11 o 17.730  3.5133 91.324    31.479  106.965   42.213  71.730    47.247  19.558  4.6028 15.901  5.3093 3.657075       7.026693 
1 1 1 12  9  12 o 29.509  2.7686 238.129   38.577  244.775   51.794  229.850   57.813  30.270  3.5883 28.749  4.2171 1.520561       5.537159 
1 1 1 12  9  13 o 15.208  4.3670 91.892    52.656  48.254    85.701  118.356   66.740  13.362  6.0900 17.054  6.2606 -3.692131      8.734052 
1 1 1 12  10 0  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 12  10 1  o 34.803  2.8132 290.747   46.687  290.747   46.687  0.0000    0.0000  34.803  2.8132 ?       ?      ?              ?        
1 1 1 12  10 2  o 53.346  1.7293 681.026   43.923  657.763   60.154  707.594   64.286  52.377  2.4085 54.316  2.4820 -1.938354      3.458503 
1 1 1 12  10 3  o 45.092  1.8351 490.294   39.241  510.482   53.470  466.727   57.770  46.123  2.4312 44.062  2.7495 2.060459       3.670203 
1 1 1 12  10 4  o 26.451  2.6327 183.112   30.095  221.249   39.254  128.731   46.874  30.325  2.7146 22.578  4.5116 7.747089       5.265345 
1 1 1 12  10 5  f 25.287  2.7924 168.275   30.446  195.567   38.801  124.545   49.114  28.476  2.8574 22.098  4.7985 6.378567       5.584870 
1 1 1 12  10 6  o 15.568  3.4620 57.637    28.059  49.158    35.590  71.564    45.613  14.254  4.5997 16.882  5.1753 -2.627718      6.923935 
1 1 1 12  10 7  o 17.966  4.3755 75.747    45.075  98.074    70.220  60.100    58.784  19.611  6.4692 16.321  5.8932 3.289331       8.751005 
1 1 1 12  10 8  o 27.338  4.4331 187.890   57.790  187.890   57.790  0.0000    0.0000  27.338  4.4331 ?       ?      ?              ?        
1 1 1 12  10 9  o 22.044  3.4753 127.705   35.230  112.715   45.845  149.322   55.054  20.525  4.7742 23.562  5.0516 -3.037476      6.950653 
1 1 1 12  10 10 o 9.6307  3.0986 -21.2732  30.437  -34.7595  38.881  0.0708    48.914  8.2113  3.8638 11.050  4.8454 -2.838738      6.197294 
1 1 1 12  10 11 o 11.071  3.3746 5.3476    34.158  31.730    44.731  -31.5590  52.905  12.368  4.9666 9.7749  4.5699 2.592559       6.749133 
1 1 1 12  10 12 o 16.148  3.7835 83.152    34.168  67.645    46.385  101.549   50.522  14.706  5.2434 17.589  5.4559 -2.882667      7.566976 
1 1 1 12  10 13 o 10.676  3.5218 -9.2628   39.098  55.564    72.490  -35.8579  46.431  13.044  5.8010 8.3071  3.9952 4.736978       7.043634 
1 1 1 12  11 0  o 25.591  2.2553 157.540   27.513  155.651   39.218  159.371   38.609  25.437  3.2333 25.745  3.1449 -0.3083763     4.510507 
1 1 1 12  11 1  o 34.771  1.9901 289.566   32.939  267.822   45.296  313.970   47.987  33.387  2.8451 36.155  2.7834 -2.768127      3.980196 
1 1 1 12  11 2  f 36.494  1.9299 319.737   33.548  313.618   46.222  326.550   48.769  36.130  2.6829 36.857  2.7748 -0.7275658     3.859735 
1 1 1 12  11 3  o 31.594  2.0852 240.135   31.259  237.352   42.057  243.572   46.725  31.404  2.8085 31.783  3.0830 -0.3784847     4.170444 
1 1 1 12  11 4  o 37.565  1.9953 339.599   35.210  337.541   45.947  342.526   54.805  37.460  2.5722 37.669  3.0511 -0.2084198     3.990660 
1 1 1 12  11 5  o 28.411  2.3855 196.029   31.695  196.741   41.063  194.979   49.852  28.524  3.0189 28.298  3.6945 0.2263641      4.771062 
1 1 1 12  11 6  o 12.407  3.3702 25.536    27.008  19.813    33.527  36.114    45.581  11.164  4.3573 13.650  5.1427 -2.486662      6.740426 
1 1 1 12  11 7  o 19.255  4.3601 96.315    45.275  101.341   65.136  91.616    62.975  19.663  6.2098 18.847  6.1220 0.8166275      8.720139 
1 1 1 12  11 8  o 19.705  4.3825 101.469   42.928  97.099    50.715  112.512   80.621  19.026  5.3606 20.383  6.9348 -1.356649      8.765082 
1 1 1 12  11 9  f 49.348  1.9408 601.074   45.436  669.437   64.276  532.796   64.235  52.251  2.5797 46.445  2.9004 5.805744       3.881639 
1 1 1 12  11 10 o 11.675  3.2237 18.990    28.811  52.285    39.562  -18.6073  42.040  14.077  4.8559 9.2724  4.2412 4.804393       6.447313 
1 1 1 12  11 11 o 12.248  3.4602 33.447    30.504  35.994    44.343  31.159    42.029  12.492  4.9692 12.004  4.8165 0.4887199      6.920328 
1 1 1 12  11 12 o 17.710  3.5631 101.666   31.943  83.875    44.586  120.427   45.785  15.950  5.1484 19.471  4.9272 -3.521150      7.126264 
1 1 1 12  11 13 o 8.6389  2.9702 -36.9525  37.000  -85.7363  71.670  -19.2254  43.203  8.8265  4.3868 8.4514  4.0055 0.3751850      5.940398 
1 1 1 12  12 0  o 37.835  1.8375 343.909   33.104  323.987   46.945  363.613   46.688  36.736  2.6799 38.933  2.5148 -2.197708      3.675022 
1 1 1 12  12 1  o 43.508  1.8084 453.319   37.471  427.966   51.543  481.739   54.570  42.221  2.5601 44.795  2.5547 -2.574669      3.616732 
1 1 1 12  12 2  o 19.350  3.0239 95.459    27.173  107.084   37.313  82.332    39.651  20.680  3.9274 18.020  4.5990 2.659958       6.047709 
1 1 1 12  12 3  o 37.957  1.9556 347.373   35.203  351.521   47.541  342.339   52.379  38.229  2.6079 37.685  2.9148 0.5436440      3.911153 
1 1 1 12  12 4  o 34.976  2.0879 294.764   34.646  289.029   46.515  301.910   51.924  34.615  2.8181 35.337  3.0814 -0.7228012     4.175713 
1 1 1 12  12 5  o 21.383  3.0398 118.843   29.298  131.145   37.147  98.597    47.655  23.226  3.3541 19.540  5.0707 3.685696       6.079639 
1 1 1 12  12 6  o 20.079  3.1689 103.061   29.459  94.598    39.510  113.657   44.207  19.160  4.4152 20.998  4.5467 -1.838213      6.337714 
1 1 1 12  12 7  o 18.185  4.0926 86.217    42.873  38.488    66.116  120.848   56.318  15.126  6.0510 21.243  5.5122 -6.116545      8.185257 
1 1 1 12  12 8  o 21.917  4.2188 133.738   43.485  135.319   52.585  130.319   77.336  22.426  5.0400 21.408  6.7670 1.018152       8.437644 
1 1 1 12  12 9  o 24.064  2.9800 156.545   32.429  190.535   44.305  117.320   47.595  27.501  3.3785 20.626  4.9099 6.875277       5.959948 
1 1 1 12  12 10 o 19.430  3.4897 108.561   32.446  117.506   46.302  99.931    45.480  20.283  4.8524 18.577  5.0165 1.705902       6.979378 
1 1 1 12  12 11 o 8.2841  2.7500 -26.8470  27.465  -34.9335  37.333  -17.3074  40.549  7.7237  3.6786 8.8445  4.0887 -1.120764      5.499965 
1 1 1 12  12 12 o 9.3135  2.8604 -2.6598   27.048  34.411    35.158  -56.4218  42.339  11.257  4.4414 7.3700  3.6059 3.887069       5.720873 
1 1 1 12  13 0  o 17.823  2.9241 80.991    24.795  56.138    35.314  105.156   34.821  15.095  4.5381 20.551  3.6889 -5.455603      5.848285 
1 1 1 12  13 1  o 50.301  1.7245 607.686   41.347  627.048   58.409  588.238   58.539  51.111  2.3965 49.492  2.4805 1.618824       3.449056 
1 1 1 12  13 2  o 34.685  2.0670 289.331   34.123  265.842   47.149  315.165   49.447  33.203  2.9780 36.167  2.8672 -2.964035      4.133901 
1 1 1 12  13 3  o 26.886  2.3721 173.001   30.178  146.681   40.429  206.119   45.350  24.593  3.4474 29.180  3.2593 -4.586191      4.744227 
1 1 1 12  13 4  o 12.749  3.2558 33.157    26.548  49.353    34.067  8.1116    42.362  14.212  4.4912 11.287  4.7149 2.925046       6.511601 
1 1 1 12  13 5  o 11.969  3.2493 22.728    27.522  41.888    35.417  -6.4785   43.727  13.435  4.5962 10.504  4.5942 2.931002       6.498574 
1 1 1 12  13 6  o 25.360  2.8416 167.051   32.259  193.070   42.836  132.961   49.030  28.096  3.1973 22.623  4.6986 5.473021       5.683257 
1 1 1 12  13 7  f 13.732  4.1094 12.152    45.502  38.002    73.443  -3.9512   57.967  15.442  6.3045 12.021  5.2729 3.420777       8.218894 
1 1 1 12  13 8  o 20.995  4.2222 114.647   42.645  88.560    52.057  167.875   74.360  17.931  5.5342 24.060  6.3781 -6.128706      8.444350 
1 1 1 12  13 9  o 27.607  2.6712 197.329   34.960  220.883   49.572  174.024   49.309  29.381  3.5383 25.833  4.0028 3.547411       5.342448 
1 1 1 12  13 10 o 12.332  3.3872 34.169    29.434  15.495    42.438  51.477    40.858  10.981  4.6604 13.684  4.9165 -2.702662      6.774333 
1 1 1 12  13 11 o 8.8118  2.8477 -21.4034  28.862  15.296    38.980  -65.9395  42.940  10.320  4.4254 7.3034  3.5852 3.016948       5.695403 
1 1 1 12  13 12 o 10.360  3.1909 18.829    29.282  6.5883    38.383  35.871    45.291  9.3139  4.1758 11.406  4.8261 -2.091658      6.381879 
1 1 1 12  14 0  o 15.673  3.1177 60.707    24.578  76.379    35.837  46.789    33.772  17.368  4.3395 13.977  4.4776 3.390702       6.235381 
1 1 1 12  14 1  o 50.446  2.4498 611.484   58.931  611.484   58.931  0.0000    0.0000  50.446  2.4498 ?       ?      ?              ?        
1 1 1 12  14 2  o 18.068  3.1533 80.442    27.901  48.997    37.492  119.471   41.770  14.366  4.7265 21.771  4.1754 -7.405421      6.306649 
1 1 1 12  14 3  f 52.034  1.7731 655.967   43.721  700.801   60.024  605.297   63.811  53.975  2.3321 50.093  2.6714 3.881573       3.546132 
1 1 1 12  14 4  f 33.461  2.1617 277.219   33.728  309.048   45.080  236.750   50.832  35.762  2.6436 31.160  3.4210 4.601334       4.323391 
1 1 1 12  14 5  o 35.717  2.1875 318.862   36.136  354.286   47.542  270.395   55.610  38.240  2.6072 33.193  3.5134 5.047314       4.375079 
1 1 1 12  14 6  o 27.201  2.6011 187.473   32.813  206.682   43.287  161.526   50.309  29.021  3.1280 25.380  4.1568 3.640373       5.202294 
1 1 1 12  14 7  o 14.504  4.1781 34.822    44.753  36.263    71.085  33.875    57.602  15.017  6.1749 13.991  5.6299 1.025591       8.356124 
1 1 1 12  14 8  o 17.618  4.0439 85.988    37.388  83.696    45.531  90.732    65.513  17.335  5.1398 17.902  6.2446 -0.5670376     8.087804 
1 1 1 12  14 9  o 20.938  3.2767 123.536   32.011  148.479   46.036  100.186   44.542  23.246  4.3117 18.630  4.9352 4.616192       6.553448 
1 1 1 12  14 10 o 22.991  3.2336 154.181   34.197  149.906   47.739  158.686   49.009  22.651  4.5773 23.330  4.5687 -0.6793709     6.467238 
1 1 1 12  14 11 o 9.5632  3.0138 4.2582    27.730  -5.2766   37.238  16.126    41.546  8.7920  4.0100 10.334  4.5002 -1.542372      6.027551 
1 1 1 12  15 0  o 26.768  2.2485 174.018   28.540  162.330   41.691  184.325   39.152  25.895  3.3763 27.641  2.9704 -1.745880      4.496986 
1 1 1 12  15 1  o 36.591  1.8693 322.694   32.577  303.172   45.926  342.462   46.216  35.467  2.7155 37.716  2.5697 -2.249386      3.738649 
1 1 1 12  15 2  o 21.201  2.8461 114.053   27.807  129.966   37.731  95.134    41.141  23.124  3.4217 19.278  4.5489 3.846537       5.692155 
1 1 1 12  15 3  o 20.320  3.0525 106.716   28.729  119.335   37.480  88.740    44.734  22.105  3.5556 18.534  4.9627 3.571854       6.105026 
1 1 1 12  15 4  o 39.405  2.0330 379.558   37.864  398.483   51.124  356.564   56.352  40.556  2.6435 38.253  3.0893 2.303226       4.065966 
1 1 1 12  15 5  o 31.047  2.3806 238.926   34.510  246.463   44.954  228.110   53.853  31.756  2.9687 30.339  3.7224 1.416809       4.761244 
1 1 1 12  15 6  o 23.012  3.0450 137.367   31.993  140.168   41.465  133.247   50.292  23.679  3.6723 22.346  4.8583 1.333235       6.090076 
1 1 1 12  15 7  o 13.911  4.0721 30.123    44.236  5.9850    72.521  44.426    55.823  13.425  5.8929 14.397  5.6217 -0.9726553     8.144292 
1 1 1 12  15 8  o 12.193  3.6685 17.065    37.597  33.392    46.018  -15.7091  65.198  12.742  5.0641 11.644  5.3089 1.097714       7.336903 
1 1 1 12  15 9  o 20.781  3.3136 125.237   32.051  122.627   45.017  127.920   45.644  20.546  4.6971 21.017  4.6752 -0.4705143     6.627229 
1 1 1 12  15 10 o 13.191  3.5081 51.881    30.317  60.826    41.448  41.589    44.460  13.968  4.9590 12.415  4.9635 1.553647       7.016270 
1 1 1 12  15 11 o 9.9439  3.0742 8.6713    29.100  -21.4273  40.385  41.179    41.970  8.1958  3.8810 11.692  4.7688 -3.496161      6.148478 
1 1 1 12  16 0  o 17.745  2.9421 79.357    24.731  102.329   36.144  59.136    33.911  20.158  3.9011 15.333  4.4050 4.825769       5.884164 
1 1 1 12  16 1  o 21.679  2.5956 116.288   26.233  124.137   37.349  108.646   36.853  22.586  3.4678 20.771  3.8629 1.814339       5.191133 
1 1 1 12  16 2  o 35.590  2.0227 306.915   34.262  331.798   48.872  282.866   48.047  37.027  2.7679 34.154  2.9501 2.873543       4.045351 
1 1 1 12  16 3  o 23.923  2.8992 148.910   31.229  178.206   42.071  112.961   46.604  27.008  3.2667 20.837  4.7905 6.170639       5.798309 
1 1 1 12  16 4  o 25.831  2.6473 165.083   32.335  163.452   42.971  167.212   49.095  25.746  3.5002 25.917  3.9726 -0.1710625     5.294559 
1 1 1 12  16 5  o 20.220  3.3686 110.818   31.959  124.673   42.447  92.686    48.560  21.889  4.2197 18.551  5.2520 3.337383       6.737195 
1 1 1 12  16 6  o 16.654  3.4593 76.854    30.159  93.330    39.109  52.680    47.371  18.650  4.4582 14.658  5.2906 3.991236       6.918511 
1 1 1 12  16 7  o 8.5303  2.9756 -79.2319  34.698  -68.7848  68.211  -82.8789  40.302  10.249  4.9063 6.8116  3.3684 3.437469       5.951282 
1 1 1 12  16 8  o 20.813  4.0938 141.685   43.704  166.027   54.947  99.765    72.107  23.956  4.9728 17.671  6.5044 6.284679       8.187559 
1 1 1 12  16 9  o 10.915  3.2728 19.345    29.535  19.508    40.711  19.163    42.912  10.848  4.5821 10.982  4.6744 -0.1337337     6.545672 
1 1 1 12  16 10 o 9.7992  3.0388 11.181    27.150  5.0590    36.891  18.416    40.101  9.2773  4.1312 10.321  4.4577 -1.043867      6.077660 
1 1 1 12  17 0  o 23.452  2.3800 133.891   26.588  133.027   38.411  134.686   36.840  23.367  3.4472 23.536  3.2825 -0.1687031     4.760002 
1 1 1 12  17 1  o 24.539  2.4674 147.703   28.758  138.723   41.674  155.866   39.734  23.791  3.6733 25.286  3.2954 -1.494326      4.934870 
1 1 1 12  17 2  o 26.665  2.3883 173.701   30.314  188.683   44.031  160.201   41.796  27.766  3.3256 25.564  3.4287 2.202156       4.776572 
1 1 1 12  17 3  o 15.366  3.4005 60.479    28.676  77.466    38.119  38.332    43.523  17.213  4.5682 13.519  5.0385 3.694832       6.801066 
1 1 1 12  17 4  o 26.391  2.5723 175.246   31.883  185.320   42.453  162.213   48.288  27.385  3.2510 25.397  3.9873 1.988148       5.144652 
1 1 1 12  17 5  o 32.181  2.3506 262.039   35.385  281.918   47.005  236.040   53.755  33.775  2.9185 30.587  3.6856 3.188843       4.701218 
1 1 1 12  17 6  f 17.267  3.3737 85.187    29.232  99.573    37.530  62.999    46.608  19.217  4.2118 15.317  5.2714 3.900492       6.747315 
1 1 1 12  17 7  f 10.708  3.4185 -6.4528   36.155  -32.6846  63.861  5.9217    43.862  10.773  5.0312 10.643  4.6293 0.1294889      6.836900 
1 1 1 12  17 8  o 13.874  3.9190 49.188    35.634  43.818    41.410  64.511    69.947  12.824  4.8848 14.924  6.1296 -2.100271      7.837903 
1 1 1 12  17 9  o 8.5294  2.7932 -13.4806  26.864  -9.3012   35.870  -18.8194  40.541  8.5050  3.9003 8.5537  3.9994 -0.4867172E-01 5.586363 
1 1 1 12  17 10 o 9.7984  3.0524 14.374    27.635  4.5773    37.023  26.702    41.529  9.0175  4.0670 10.579  4.5528 -1.561752      6.104815 
1 1 1 12  18 0  o 30.359  2.1609 224.817   31.202  241.576   43.950  207.786   44.306  31.529  2.9233 29.189  3.1831 2.339252       4.321812 
1 1 1 12  18 1  o 11.343  3.0958 19.570    24.687  1.3778    35.214  37.152    34.618  9.8570  4.2159 12.829  4.5345 -2.972465      6.191528 
1 1 1 12  18 2  o 27.412  2.3967 185.549   31.254  199.725   44.193  171.365   44.207  28.497  3.2522 26.327  3.5214 2.169899       4.793415 
1 1 1 12  18 3  o 7.5627  2.5431 -39.8511  24.707  -37.2917  32.456  -43.3780  38.101  7.2673  3.4523 7.8581  3.7351 -0.5908041     5.086209 
1 1 1 12  18 4  o 24.823  2.7141 154.589   31.834  144.418   41.799  168.636   49.123  23.927  3.6634 25.719  4.0055 -1.791166      5.428145 
1 1 1 12  18 5  o 22.293  3.0292 133.745   31.105  144.878   41.538  119.533   46.933  23.807  3.6589 20.778  4.8287 3.029074       6.058428 
1 1 1 12  18 6  f 9.0819  2.8910 -10.0642  26.515  1.8350    34.190  -28.0214  42.001  9.3952  4.0868 8.7687  4.0902 0.6265306      5.781984 
1 1 1 12  18 7  o 8.8801  2.8905 -16.5247  28.258  -9.9978   38.170  -24.4393  42.033  8.9991  4.0871 8.7610  4.0883 0.2381573      5.780904 
1 1 1 12  18 8  o 22.936  3.8356 188.625   39.716  204.413   45.913  141.698   79.156  27.348  3.5207 18.525  6.8155 8.823370       7.671132 
1 1 1 12  18 9  o 10.031  3.0708 12.755    27.291  -6.8060   35.874  39.625    42.047  8.4277  3.8780 11.635  4.7625 -3.207475      6.141688 
1 1 1 12  19 0  o 29.608  2.2091 216.132   30.953  241.932   43.309  189.194   44.254  31.485  2.8847 27.732  3.3465 3.752756       4.418177 
1 1 1 12  19 1  o 8.7412  2.7155 -9.6791   22.886  8.9806    29.820  -36.4236  35.700  9.6704  3.9906 7.8119  3.6839 1.858575       5.430998 
1 1 1 12  19 2  o 23.687  2.6994 144.245   29.366  154.980   39.612  131.146   43.757  24.980  3.3255 22.395  4.2530 2.584721       5.398773 
1 1 1 12  19 3  o 9.3198  2.9218 -7.2772   25.642  -10.7247  34.311  -2.9163   38.590  8.8124  3.9498 9.8272  4.3066 -1.014785      5.843567 
1 1 1 12  19 4  o 8.8123  2.8418 -15.0653  25.747  -7.1459   31.847  -30.0078  43.745  8.6194  3.8383 9.0052  4.1917 -0.3858318     5.683584 
1 1 1 12  19 5  o 21.503  3.2022 128.240   31.625  122.285   42.238  135.839   47.709  21.039  4.3537 21.967  4.6969 -0.9284611     6.404314 
1 1 1 12  19 6  o 12.806  3.3616 36.059    30.921  -6.9451   45.201  73.886    42.392  9.9046  4.4780 15.707  5.0150 -5.802628      6.723243 
1 1 1 12  19 7  o 8.6206  2.7988 -14.1413  26.121  -27.0872  34.845  2.4668    39.467  7.6427  3.6149 9.5985  4.2737 -1.955783      5.597539 
1 1 1 12  19 8  o 8.1725  2.8372 -38.8621  28.068  -42.1602  31.418  -25.8250  62.466  6.4746  3.1543 9.8705  4.7169 -3.395899      5.674428 
1 1 1 12  20 0  o 13.192  3.4036 38.729    27.262  42.077    44.048  36.651    34.709  13.733  5.0785 12.650  4.5330 1.082236       6.807292 
1 1 1 12  20 1  o 14.110  3.5983 47.916    31.523  26.841    51.986  60.172    39.643  13.067  5.3160 15.152  4.8509 -2.084867      7.196614 
1 1 1 12  20 2  o 9.6877  4.3265 -9.3730   40.775  0.0000    0.0000  -9.3730   40.775  ?       ?      9.6877  4.3265 ?              ?        
1 1 1 12  20 3  o 12.092  3.5544 21.991    32.679  12.826    57.046  26.467    39.869  12.340  5.3232 11.843  4.7115 0.4967146      7.108802 
1 1 1 12  20 4  o 10.608  3.1509 8.6895    27.775  -11.3775  37.883  32.015    40.844  9.0393  4.0920 12.177  4.7925 -3.137321      6.301797 
1 1 1 12  20 5  o 12.279  3.2134 27.402    27.994  -9.8018   37.777  72.714    41.691  8.9702  4.0709 15.588  4.9729 -6.617607      6.426704 
1 1 1 12  20 6  o 8.2083  2.7610 -45.4698  27.476  -72.3016  33.972  5.2677    46.716  6.0480  3.0082 10.369  4.6307 -4.320537      5.522034 
1 1 1 12  20 7  f 6.6097  2.2909 -52.0911  23.936  -67.2230  32.038  -32.9741  36.010  5.8291  2.9029 7.3903  3.5449 -1.561199      4.581821 
1 1 1 12  21 0  o 15.638  3.2336 65.784    25.983  78.157    36.419  52.956    37.082  17.014  4.4413 14.262  4.7010 2.752069       6.467157 
1 1 1 12  21 1  f 16.377  3.3021 73.670    27.041  70.177    37.460  77.471    39.074  15.996  4.6398 16.757  4.6997 -0.7610760     6.604126 
1 1 1 12  21 2  o 12.917  3.3500 39.779    26.938  30.351    35.687  52.266    41.071  11.791  4.5243 14.044  4.9417 -2.252805      6.699959 
1 1 1 12  21 3  o 15.679  3.4381 71.797    28.707  80.869    37.945  59.655    43.897  16.798  4.6014 14.560  5.1098 2.238544       6.876221 
1 1 1 12  21 4  o 7.8255  2.6094 -30.4938  25.201  -43.0110  33.950  -15.1324  37.610  7.0014  3.3796 8.6497  3.9766 -1.648346      5.218735 
1 1 1 12  21 5  o 14.144  3.0431 56.786    28.883  106.301   37.908  -11.7388  44.595  18.936  4.2967 9.3512  4.3106 9.584918       6.086248 
1 1 1 12  21 6  o 11.029  3.3491 18.103    30.327  -1.7224   37.188  57.468    52.402  8.8994  4.0389 13.159  5.3435 -4.259769      6.698151 
1 1 1 12  22 0  o 14.832  3.1301 58.572    25.633  29.283    36.049  88.526    36.456  11.732  4.5350 17.932  4.3156 -6.200264      6.260242 
1 1 1 12  22 1  o 8.0916  2.6314 -20.7747  24.032  -2.9269   31.770  -44.6467  36.743  8.7625  3.8712 7.4207  3.5651 1.341743       5.262743 
1 1 1 12  22 2  o 9.5301  2.8968 5.9623    24.048  15.602    32.171  -6.2446   36.202  10.046  4.1451 9.0145  4.0476 1.031209       5.793507 
1 1 1 12  22 3  o 9.7429  2.9762 8.3766    25.428  15.022    34.423  0.3949    37.725  10.061  4.2295 9.4247  4.1884 0.6364508      5.952434 
1 1 1 12  22 4  o 8.5413  2.7166 -9.9468   24.312  15.177    34.163  -35.7285  34.607  9.8584  4.1825 7.2241  3.4678 2.634311       5.433182 
1 1 1 12  22 5  o 9.9074  2.8690 2.6558    26.715  53.418    35.834  -60.8620  40.084  12.866  4.6063 6.9491  3.4217 5.916644       5.738071 
1 1 1 12  23 0  f 15.962  3.4374 76.767    28.850  85.846    36.712  62.108    46.649  17.280  4.4336 14.644  5.2543 2.635958       6.874868 
1 1 1 12  23 1  f 20.330  3.2656 124.463   30.775  134.703   38.651  106.727   50.866  22.391  3.6199 18.269  5.4362 4.122044       6.531159 
1 1 1 12  23 2  o 13.262  4.5651 52.351    34.957  52.351    34.957  0.0000    0.0000  13.262  4.5651 ?       ?      ?              ?        
1 1 1 12  23 3  o 17.732  3.6284 109.111   32.423  115.503   39.383  95.666    57.116  19.449  4.3548 16.016  5.8049 3.433502       7.256847 
1 1 1 12  23 4  o 8.9248  2.8784 -4.8366   28.458  16.785    35.454  -43.9980  47.714  9.7288  4.1967 8.1208  3.9405 1.608044       5.756709 
1 1 1 12  24 0  o 11.313  3.0678 31.896    23.212  23.246    31.077  42.811    34.910  10.332  4.1431 12.293  4.5256 -1.960592      6.135693 
1 1 1 12  24 1  o 15.308  3.2904 74.477    27.251  97.915    38.692  51.409    38.386  17.696  4.5576 12.919  4.7472 4.777488       6.580826 
1 1 1 12  24 2  o 12.442  3.3022 49.175    26.529  48.879    37.262  49.479    37.778  12.416  4.6552 12.467  4.6847 -0.5094719E-01 6.604384 
1 1 1 12  24 3  o 10.205  3.0171 25.701    24.899  34.355    33.955  15.635    36.622  10.822  4.3338 9.5883  4.1988 1.233487       6.034173 
1 1 1 12  25 0  f 11.412  3.1287 38.225    24.258  35.728    33.023  41.153    35.751  11.148  4.3318 11.677  4.5156 -0.5289125     6.257428 
1 1 1 12  25 1  o 13.529  3.2482 61.520    26.651  89.239    38.259  35.388    37.147  16.056  4.6981 11.001  4.4867 5.054461       6.496408 
1 1 1 13  0  0  o 38.295  2.9096 374.863   49.166  438.255   66.083  296.269   73.582  42.415  3.3138 34.176  4.7836 -0.000000      0.000000 
1 1 1 13  0  1  o 49.437  2.5557 582.805   58.865  496.363   77.274  702.325   90.863  45.080  3.6498 53.793  3.5786 -0.000000      0.000000 
1 1 1 13  0  2  o 25.870  4.0782 178.930   43.345  159.302   55.815  208.754   68.801  24.002  5.6102 27.737  5.9207 -0.000000      0.000000 
1 1 1 13  0  3  f 58.231  2.4952 824.777   68.459  863.725   94.606  781.966   99.188  59.744  3.3448 56.718  3.7036 -0.000000      0.000000 
1 1 1 13  0  4  o 26.086  4.2469 198.726   44.776  257.366   61.566  132.883   65.238  31.883  4.2632 20.288  7.3463 -0.000000      0.000000 
1 1 1 13  0  5  o 36.155  3.2967 333.567   53.257  290.559   76.421  374.178   74.260  33.546  5.1347 38.764  4.1360 -0.000000      0.000000 
1 1 1 13  0  6  o 8.0510  5.3854 -18.4204  57.175  -18.4204  57.175  0.0000    0.0000  8.0510  5.3854 8.0510  5.3854 -0.000000      0.000000 
1 1 1 13  0  7  o 16.013  5.1062 93.177    42.709  78.465    66.562  103.474   55.684  14.569  7.4992 17.457  6.9321 -0.000000      0.000000 
1 1 1 13  0  8  o 10.115  4.3360 5.5007    39.704  64.222    65.218  -29.0794  50.047  13.255  7.2417 6.9761  4.7708 -0.000000      0.000000 
1 1 1 13  0  9  o 19.600  5.4915 131.702   47.597  145.361   83.434  125.112   57.952  19.710  8.5709 19.490  6.8677 -0.000000      0.000000 
1 1 1 13  0  10 o 15.090  4.1571 79.961    43.978  -41.1680  74.428  144.937   54.512  8.2991  5.7123 21.881  6.0411 -0.000000      0.000000 
1 1 1 13  0  11 o 16.186  5.5251 108.129   48.690  118.329   78.560  101.767   62.043  16.515  8.2220 15.858  7.3828 -0.000000      0.000000 
1 1 1 13  0  12 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 13  0  13 o 14.762  4.3193 90.713    46.401  -23.3334  73.310  166.939   59.933  7.9318  5.5100 21.593  6.6533 -0.000000      0.000000 
1 1 1 13  1  0  o 22.656  2.6192 126.070   27.481  137.134   38.109  114.084   39.666  23.894  3.3447 21.418  4.0317 2.475409       5.238471 
1 1 1 13  1  1  o 44.973  1.7929 485.701   38.313  532.905   54.197  438.547   54.168  47.173  2.4093 42.773  2.6558 4.399834       3.585821 
1 1 1 13  1  2  o 36.671  2.0151 322.892   35.236  326.750   50.020  319.092   49.646  36.889  2.8436 36.453  2.8561 0.4359436      4.030276 
1 1 1 13  1  3  o 24.821  2.7488 152.331   31.329  181.245   44.516  123.957   44.098  27.411  3.4058 22.231  4.3155 5.179977       5.497525 
1 1 1 13  1  4  o 43.754  1.8208 460.630   37.926  475.215   52.687  444.946   54.638  44.486  2.4837 43.023  2.6633 1.462940       3.641690 
1 1 1 13  1  5  o 48.787  1.8352 572.565   42.678  572.788   59.594  572.331   61.148  48.802  2.5609 48.771  2.6293 0.3086090E-01  3.670304 
1 1 1 13  1  6  o 21.471  4.4784 119.171   49.561  141.090   69.595  96.616    70.596  23.221  6.1774 19.721  6.4856 3.500162       8.956703 
1 1 1 13  1  7  o 16.813  3.1965 71.139    29.719  18.917    43.312  117.601   40.853  12.108  4.8784 21.518  4.1316 -9.410034      6.392932 
1 1 1 13  1  8  o 34.225  2.2373 286.458   36.496  283.301   50.761  289.836   52.511  34.040  3.1273 34.410  3.2002 -0.3701630     4.474521 
1 1 1 13  1  9  o 21.647  3.1606 123.636   31.521  114.708   45.384  131.957   43.813  20.779  4.6914 22.514  4.2365 -1.734678      6.321187 
1 1 1 13  1  10 o 10.341  3.1684 1.8751    28.895  6.8591    40.478  -3.3033   41.259  10.608  4.5281 10.075  4.4331 0.5333853      6.336844 
1 1 1 13  1  11 o 11.448  3.4009 15.101    32.149  -3.7972   45.309  34.261    45.622  10.254  4.5714 12.642  5.0367 -2.388247      6.801877 
1 1 1 13  1  12 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 13  1  13 o 12.697  3.5581 49.987    33.437  75.192    47.057  24.283    47.521  14.448  5.2641 10.947  4.7885 3.501465       7.116231 
1 1 1 13  2  0  o 12.530  3.1463 32.798    23.756  24.663    35.654  39.293    31.858  11.959  4.5380 13.102  4.3591 -1.143232      6.292507 
1 1 1 13  2  1  o 31.100  2.0954 231.902   31.050  238.956   45.012  225.498   42.888  31.549  2.9920 30.652  2.9343 0.8972435      4.190711 
1 1 1 13  2  2  o 13.276  3.3061 37.592    26.075  32.391    36.510  43.006    37.251  12.729  4.6369 13.823  4.7138 -1.094212      6.612214 
1 1 1 13  2  3  o 58.537  1.7210 821.293   48.016  801.412   66.662  842.729   69.221  57.803  2.4185 59.270  2.4492 -1.466782      3.442041 
1 1 1 13  2  4  o 22.839  2.6749 128.385   28.413  116.339   39.898  140.781   40.473  21.553  4.0302 24.125  3.5182 -2.571224      5.349796 
1 1 1 13  2  5  f 30.099  2.3092 219.102   33.137  219.447   46.450  218.743   47.288  30.127  3.2333 30.070  3.2978 0.5677414E-01  4.618443 
1 1 1 13  2  6  o 17.762  4.1760 63.172    46.076  128.985   67.143  4.5898    63.347  22.233  6.1336 13.291  5.6686 8.941954       8.351931 
1 1 1 13  2  7  o 38.100  2.1176 353.322   38.262  310.046   53.904  397.269   54.321  35.703  3.1662 40.498  2.8129 -4.795658      4.235224 
1 1 1 13  2  8  o 31.760  2.3805 248.116   35.977  231.202   51.054  264.802   50.707  30.648  3.4934 32.873  3.2348 -2.225060      4.761086 
1 1 1 13  2  9  o 13.811  3.5118 44.230    29.576  38.279    41.601  50.312    42.056  13.259  4.9290 14.363  5.0036 -1.104146      7.023653 
1 1 1 13  2  10 o 11.688  3.3165 20.607    28.935  3.0873    41.064  37.884    40.779  10.423  4.5062 12.953  4.8673 -2.529643      6.632999 
1 1 1 13  2  11 o 9.6244  3.1164 -18.0147  32.396  -29.1274  46.263  -7.3215   45.381  9.1831  4.2865 10.066  4.5247 -0.8825808     6.232743 
1 1 1 13  2  12 o 10.463  5.0845 -70.1823  80.207  0.0000    0.0000  -70.1823  80.207  ?       ?      10.463  5.0845 ?              ?        
1 1 1 13  2  13 f 7.3515  2.5434 -55.4553  29.895  -73.8312  42.464  -37.3970  42.095  6.8645  3.4057 7.8384  3.7785 -0.9739003     5.086786 
1 1 1 13  3  0  o 41.341  1.8170 409.195   35.747  445.004   51.220  375.188   49.914  43.109  2.4917 39.572  2.6452 3.536705       3.633914 
1 1 1 13  3  1  o 25.097  2.5717 158.419   28.741  109.190   40.953  206.196   40.345  20.883  4.2570 29.311  2.8866 -8.427801      5.143333 
1 1 1 13  3  2  o 29.550  2.2619 210.167   31.865  215.823   45.139  204.548   44.989  29.950  3.1606 29.151  3.2365 0.7992039      4.523743 
1 1 1 13  3  3  o 33.053  2.1549 262.965   33.760  226.190   46.883  302.573   48.655  30.636  3.2093 35.470  2.8766 -4.834433      4.309799 
1 1 1 13  3  4  o 14.095  3.3103 46.307    25.989  43.515    36.125  49.302    37.415  13.759  4.6423 14.430  4.7204 -0.6711016     6.620634 
1 1 1 13  3  5  o 54.535  1.8016 717.804   46.672  778.511   65.421  654.883   66.603  56.916  2.4105 52.153  2.6781 4.762680       3.603181 
1 1 1 13  3  6  o 17.042  4.2514 58.302    45.215  103.384   66.663  19.894    61.531  20.130  6.2708 13.954  5.7422 6.175945       8.502734 
1 1 1 13  3  7  o 39.014  2.0682 369.530   38.360  371.821   52.352  366.873   56.369  39.173  2.8027 38.856  3.0423 0.3169670      4.136492 
1 1 1 13  3  8  o 27.487  2.5904 186.622   33.842  207.226   48.654  167.311   47.104  28.994  3.5191 25.981  3.8021 3.012770       5.180738 
1 1 1 13  3  9  o 9.9980  3.0871 -5.2013   28.017  -17.4318  38.239  8.9737    41.167  9.0354  4.0987 10.961  4.6174 -1.925115      6.174129 
1 1 1 13  3  10 o 10.212  3.1563 -1.9422   29.588  11.305    40.077  -17.8136  43.867  10.831  4.5589 9.5930  4.3664 1.237512       6.312570 
1 1 1 13  3  11 o 9.5548  3.0428 -18.5977  31.013  -57.0523  45.412  15.012    42.455  8.0783  3.9016 11.031  4.6704 -2.953108      6.085674 
1 1 1 13  3  12 o 9.8752  4.8068 -70.8783  72.498  0.0000    0.0000  -70.8783  72.498  ?       ?      9.8752  4.8068 ?              ?        
1 1 1 13  3  13 o 9.9277  3.1376 10.512    30.662  -1.5524   43.883  22.021    42.861  9.3521  4.2980 10.503  4.5723 -1.151278      6.275296 
1 1 1 13  4  0  o 38.127  1.8899 348.339   34.171  398.800   49.210  301.352   47.485  40.803  2.5292 35.450  2.8091 5.352978       3.779891 
1 1 1 13  4  1  o 45.823  1.7857 503.188   39.003  523.992   55.578  483.000   54.749  46.760  2.4926 44.887  2.5578 1.872330       3.571483 
1 1 1 13  4  2  o 19.545  3.0726 96.635    27.884  89.169    40.568  103.320   38.389  18.787  4.5718 20.303  4.1062 -1.516582      6.145129 
1 1 1 13  4  3  o 38.973  1.9529 364.969   36.263  361.221   50.151  369.077   52.497  38.769  2.7127 39.177  2.8101 -0.4080200     3.905841 
1 1 1 13  4  4  o 41.893  1.8561 422.737   36.967  461.420   52.359  384.288   52.200  43.823  2.5056 39.963  2.7392 3.860054       3.712296 
1 1 1 13  4  5  o 20.878  3.1741 111.054   30.647  117.798   42.488  103.739   44.250  21.595  4.2773 20.161  4.6909 1.433561       6.348267 
1 1 1 13  4  6  f 11.083  5.1226 -46.1684  63.610  0.0000    0.0000  -46.1684  63.610  ?       ?      11.083  5.1226 ?              ?        
1 1 1 13  4  7  o 30.137  2.3636 221.859   33.937  223.971   47.176  219.594   48.858  30.302  3.2649 29.972  3.4186 0.3300705      4.727145 
1 1 1 13  4  8  o 21.442  3.3021 120.350   32.805  118.487   46.122  122.257   46.670  21.269  4.6751 21.615  4.6647 -0.3463326     6.604212 
1 1 1 13  4  9  o 16.519  3.5455 72.132    30.650  58.722    42.471  86.706    44.276  15.122  5.0332 17.917  4.9949 -2.795266      7.090990 
1 1 1 13  4  10 o 12.860  3.4857 35.946    30.137  44.330    42.297  27.301    42.950  13.526  4.9812 12.194  4.8773 1.332605       6.971405 
1 1 1 13  4  11 o 10.166  3.2266 -5.1976   32.502  -8.9192   47.499  -1.9209   44.570  10.134  4.5853 10.197  4.5408 -0.6280518E-01 6.453215 
1 1 1 13  4  12 o 10.089  4.8957 -62.4381  73.680  0.0000    0.0000  -62.4381  73.680  ?       ?      10.089  4.8957 ?              ?        
1 1 1 13  4  13 o 8.5552  2.8140 -21.1190  29.591  -64.3379  43.413  16.385    40.441  7.1390  3.5239 9.9715  4.3883 -2.832420      5.628015 
1 1 1 13  5  0  o 15.557  3.1134 59.115    24.823  79.303    35.553  39.913    34.674  17.765  4.2533 13.349  4.5478 4.416084       6.226857 
1 1 1 13  5  1  o 48.166  1.7794 556.373   40.849  536.087   57.769  576.660   57.768  47.283  2.5622 49.049  2.4699 -1.766502      3.558791 
1 1 1 13  5  2  o 14.571  3.3400 49.591    27.146  33.750    39.092  64.345    37.726  13.063  4.7921 16.080  4.6539 -3.017351      6.680029 
1 1 1 13  5  3  o 35.392  2.0522 302.300   34.536  322.562   48.294  281.092   49.407  36.625  2.7653 34.160  3.0332 2.464840       4.104468 
1 1 1 13  5  4  o 23.453  2.6668 133.426   29.790  131.777   41.046  135.261   43.303  23.308  3.6930 23.597  3.8483 -0.2888927     5.333634 
1 1 1 13  5  5  o 14.534  3.0489 32.288    29.061  -29.1752  39.530  104.581   42.871  8.8102  4.0602 20.257  4.5495 -11.44669      6.097803 
1 1 1 13  5  6  o 16.952  6.2274 62.129    66.049  0.0000    0.0000  62.129    66.049  ?       ?      16.952  6.2274 ?              ?        
1 1 1 13  5  7  o 14.669  3.6716 46.844    32.553  66.047    48.090  30.602    44.226  16.305  5.3524 13.033  5.0274 3.271332       7.343194 
1 1 1 13  5  8  o 28.020  3.6074 194.567   48.199  0.0000    0.0000  194.567   48.199  ?       ?      28.020  3.6074 ?              ?        
1 1 1 13  5  9  o 10.681  3.1537 4.1824    27.757  -17.5092  37.695  29.877    41.026  8.9271  4.0572 12.436  4.8294 -3.508701      6.307421 
1 1 1 13  5  10 o 14.726  3.5978 57.121    31.220  71.776    44.141  42.452    44.161  16.046  5.1168 13.405  5.0593 2.640636       7.195642 
1 1 1 13  5  11 o 12.021  3.3946 17.840    33.140  64.618    46.648  -29.8260  47.089  14.893  5.2637 9.1489  4.2880 5.744004       6.789253 
1 1 1 13  5  12 o 13.257  6.0047 36.178    81.700  0.0000    0.0000  36.178    81.700  ?       ?      13.257  6.0047 ?              ?        
1 1 1 13  5  13 o 7.5626  2.5949 -41.3850  29.390  -55.1661  41.990  -28.1494  41.150  7.1890  3.5324 7.9361  3.8021 -0.7470555     5.189775 
1 1 1 13  6  0  o 26.915  3.2369 193.100   35.609  147.177   64.881  212.896   42.598  24.057  5.7365 29.772  3.0005 -5.715511      6.473868 
1 1 1 13  6  1  o 20.762  3.2709 137.447   34.253  3.7464    66.024  186.684   40.067  13.658  5.8054 27.865  3.0153 -14.20714      6.541776 
1 1 1 13  6  2  o 26.169  3.0297 165.850   34.900  178.598   60.670  159.545   42.666  26.631  4.9601 25.707  3.4806 0.9242668      6.059478 
1 1 1 13  6  3  o 13.936  3.4555 41.616    30.458  -1.7233   52.546  63.546    37.378  11.916  5.1247 15.955  4.6367 -4.038602      6.910934 
1 1 1 13  6  4  o 42.052  2.3330 433.834   44.393  407.383   74.488  448.404   55.284  40.942  3.8153 43.161  2.6861 -2.218513      4.666044 
1 1 1 13  6  5  o 15.039  4.0771 40.398    41.175  29.418    57.876  51.651    58.592  14.244  5.6735 15.834  5.8569 -1.589387      8.154272 
1 1 1 13  6  6  o 25.791  4.3713 179.858   54.370  121.749   79.054  232.014   74.895  21.612  6.8429 29.969  5.4412 -8.357546      8.742500 
1 1 1 13  6  7  o 7.6712  2.6048 -54.4968  27.454  -62.6108  37.192  -44.7825  40.695  7.1042  3.4545 8.2381  3.8996 -1.133931      5.209651 
1 1 1 13  6  8  o 20.119  3.2269 105.778   32.768  48.652    45.755  165.928   46.950  14.461  5.2021 25.777  3.8197 -11.31621      6.453816 
1 1 1 13  6  9  o 16.612  3.4909 74.912    30.584  94.631    42.080  52.832    44.527  18.676  4.7223 14.548  5.1426 4.128099       6.981801 
1 1 1 13  6  10 f 13.335  3.5772 38.956    32.301  17.330    44.633  62.739    46.805  11.527  4.8293 15.144  5.2784 -3.617450      7.154324 
1 1 1 13  6  11 o 13.303  3.3940 39.956    32.143  -11.0205  46.831  85.363    44.199  9.8535  4.4952 16.752  5.0863 -6.898391      6.787998 
1 1 1 13  6  12 o 11.482  3.7713 -4.9289   48.265  -35.9576  61.830  43.473    77.223  9.7601  4.6719 13.205  5.9215 -3.444734      7.542610 
1 1 1 13  7  0  o 22.516  2.6478 123.840   27.763  112.237   38.354  136.614   40.241  21.226  3.9341 23.806  3.5448 -2.579762      5.295553 
1 1 1 13  7  1  o 14.824  3.3733 52.053    27.172  45.303    37.900  59.191    38.977  14.082  4.7549 15.566  4.7861 -1.483765      6.746573 
1 1 1 13  7  2  o 37.839  2.0077 344.805   36.156  319.827   51.081  369.883   51.184  36.452  2.9387 39.226  2.7364 -2.773483      4.015416 
1 1 1 13  7  3  o 17.103  3.1326 73.320    27.122  106.762   38.573  40.616    38.144  20.609  4.0694 13.597  4.7637 7.012359       6.265183 
1 1 1 13  7  4  o 22.034  2.9716 122.295   30.017  122.349   41.029  122.233   44.032  22.076  4.0466 21.992  4.3529 0.8418274E-01  5.943288 
1 1 1 13  7  5  o 10.149  3.2531 -19.1441  31.479  -13.4352  37.484  -32.8034  57.982  9.3186  4.1559 10.979  5.0059 -1.659962      6.506171 
1 1 1 13  7  6  o 19.484  4.0578 95.673    38.142  90.719    45.920  106.694   68.494  18.701  5.0368 20.267  6.3634 -1.565802      8.115597 
1 1 1 13  7  7  o 17.165  3.6135 77.545    32.487  93.735    43.167  56.396    49.337  18.908  4.7840 15.423  5.4169 3.484664       7.226984 
1 1 1 13  7  8  o 21.135  3.4127 119.914   33.689  132.330   46.477  106.170   48.901  22.436  4.5008 19.834  5.1313 2.601751       6.825498 
1 1 1 13  7  9  o 8.6137  2.8559 -34.2435  29.352  -29.7860  38.791  -40.2144  44.895  8.4354  3.9334 8.7919  4.1415 -0.3564968     5.711726 
1 1 1 13  7  10 o 9.2148  3.0018 -27.9706  31.411  -55.9557  44.560  -0.3284   44.286  8.0585  3.8853 10.371  4.5768 -2.312551      6.003558 
1 1 1 13  7  11 o 8.8197  2.9380 -30.1518  31.929  -26.0543  46.035  -33.9501  44.323  9.0609  4.2446 8.5785  4.0633 0.4823914      5.875953 
1 1 1 13  7  12 o 7.2682  3.6962 -201.0587 69.102  0.0000    0.0000  -201.0587 69.102  ?       ?      7.2682  3.6962 ?              ?        
1 1 1 13  8  0  f 24.730  2.3765 147.308   28.017  144.352   39.108  150.423   40.158  24.476  3.3508 24.984  3.3708 -0.5077953     4.752918 
1 1 1 13  8  1  o 24.701  3.4639 147.313   40.801  147.313   40.801  0.0000    0.0000  24.701  3.4639 ?       ?      ?              ?        
1 1 1 13  8  2  o 50.713  1.7724 617.697   42.839  618.132   59.650  617.233   61.564  50.737  2.4655 50.688  2.5470 0.4894257E-01  3.544866 
1 1 1 13  8  3  o 27.945  2.3866 191.039   31.417  217.883   43.585  162.008   45.326  30.049  3.0418 25.840  3.6785 4.209068       4.773234 
1 1 1 13  8  4  o 21.734  3.0052 122.831   30.070  162.684   41.405  78.352    43.743  25.904  3.3520 17.563  4.9890 8.341007       6.010489 
1 1 1 13  8  5  o 11.197  3.4503 -2.8062   32.865  2.8953    39.751  -15.1222  58.424  10.611  4.5073 11.782  5.2252 -1.170700      6.900652 
1 1 1 13  8  6  o 18.460  4.1065 74.263    38.135  51.238    45.301  130.266   70.649  14.854  5.1921 22.067  6.3635 -7.212744      8.212916 
1 1 1 13  8  7  o 32.715  2.4323 267.417   37.395  296.569   50.846  233.071   55.191  34.796  3.0644 30.635  3.7780 4.160543       4.864587 
1 1 1 13  8  8  o 14.453  3.6147 49.434    31.268  37.346    42.297  63.999    46.430  13.181  4.9563 15.726  5.2631 -2.544837      7.229428 
1 1 1 13  8  9  o 23.359  4.0168 153.925   39.789  153.345   45.258  155.902   83.501  24.397  3.8903 22.320  7.0289 2.076412       8.033679 
1 1 1 13  8  10 f 13.355  3.5767 35.234    33.459  0.7431    44.728  79.061    50.419  10.393  4.5925 16.317  5.4844 -5.924121      7.153307 
1 1 1 13  8  11 o 9.2925  3.0194 -18.3825  31.399  9.3115    44.798  -45.1261  44.022  10.499  4.6195 8.0864  3.8894 2.412175       6.038765 
1 1 1 13  8  12 o 9.2909  3.2076 -48.7651  44.606  -36.3338  54.073  -75.2412  78.913  8.9314  4.2995 9.6503  4.7611 -0.7188768     6.415158 
1 1 1 13  9  0  o 19.302  3.5979 101.345   32.708  116.301   38.517  62.670    61.938  21.605  3.8814 16.999  6.0592 4.606129       7.195719 
1 1 1 13  9  1  o 39.648  1.9831 374.697   37.320  334.687   50.178  424.232   55.831  37.299  2.8212 41.998  2.7879 -4.698620      3.966274 
1 1 1 13  9  2  o 24.062  2.8697 163.800   29.925  260.225   41.022  54.122    43.750  32.897  2.6151 15.226  5.1089 17.67046       5.739314 
1 1 1 13  9  3  o 28.483  2.8564 209.687   34.542  227.466   42.474  174.958   59.362  30.707  2.9007 26.258  4.9217 4.448725       5.712871 
1 1 1 13  9  4  o 37.656  2.4600 346.954   40.751  350.679   49.150  338.763   72.892  38.125  2.7035 37.186  4.1107 0.9390450      4.920068 
1 1 1 13  9  5  o 29.023  3.9708 230.557   52.444  302.143   70.481  141.751   78.501  34.988  4.2245 23.059  6.7247 11.92925       7.941542 
1 1 1 13  9  6  o 18.280  3.8819 63.757    37.099  24.969    44.315  154.634   67.830  12.575  4.9785 23.984  5.9576 -11.40901      7.763895 
1 1 1 13  9  7  f 39.934  2.1860 391.454   41.321  387.478   55.099  396.564   62.463  39.772  2.9052 40.095  3.2671 -0.3224716     4.371963 
1 1 1 13  9  8  o 16.542  3.5137 74.140    32.042  102.895   43.098  38.601    47.913  19.513  4.6900 13.572  5.2333 5.940802       7.027344 
1 1 1 13  9  9  o 13.898  3.5642 49.245    30.431  52.913    40.343  44.402    46.352  14.153  4.9024 13.643  5.1750 0.5101185      7.128373 
1 1 1 13  9  10 o 13.349  3.6120 46.113    32.380  55.228    44.953  36.285    46.680  14.055  5.1414 12.642  5.0747 1.413300       7.224060 
1 1 1 13  9  11 o 14.330  3.9351 63.452    37.558  49.110    47.516  87.331    61.312  13.002  5.1527 15.659  5.9488 -2.656418      7.870122 
1 1 1 13  9  12 o 7.2994  2.6157 -121.4952 39.607  -118.9351 47.825  -127.0850 70.668  6.4625  3.2627 8.1363  4.0893 -1.673745      5.231397 
1 1 1 13  10 0  o 29.336  3.0982 207.383   43.340  207.383   43.340  0.0000    0.0000  29.336  3.0982 ?       ?      ?              ?        
1 1 1 13  10 1  o 26.467  2.3972 170.710   29.869  179.443   39.857  159.523   45.110  27.278  3.0641 25.655  3.6874 1.623577       4.794352 
1 1 1 13  10 2  o 16.584  3.2521 69.518    26.525  70.558    35.522  68.206    39.879  16.688  4.4009 16.481  4.7892 0.2069340      6.504175 
1 1 1 13  10 3  o 17.847  3.2105 82.429    27.359  90.918    35.933  70.721    42.200  18.939  4.0978 16.754  4.9433 2.184946       6.420933 
1 1 1 13  10 4  o 23.233  2.8227 131.374   30.337  113.781   39.603  156.355   47.193  21.204  4.0647 25.262  3.9177 -4.057840      5.645365 
1 1 1 13  10 5  f 10.668  3.4771 -38.6547  40.996  -34.8255  56.195  -43.0112  59.939  10.616  4.8732 10.720  4.9612 -0.1045933     6.954242 
1 1 1 13  10 6  o 12.719  3.6209 22.890    34.520  45.454    39.004  -58.6834  74.160  13.881  4.8196 11.556  5.4050 2.325819       7.241720 
1 1 1 13  10 7  o 11.919  3.3399 23.102    28.872  37.530    35.717  -4.1052   49.045  12.798  4.5970 11.041  4.8464 1.756471       6.679812 
1 1 1 13  10 8  o 25.715  2.9596 173.960   35.068  181.443   47.168  164.711   52.436  26.701  3.7045 24.729  4.6165 1.972174       5.919102 
1 1 1 13  10 9  o 10.280  3.2464 -6.8764   31.038  -16.0821  38.619  9.9165    52.160  8.9155  4.0730 11.644  5.0563 -2.728314      6.492763 
1 1 1 13  10 10 o 13.767  3.7787 49.038    34.705  34.627    43.906  73.035    56.656  12.211  4.9146 15.324  5.7413 -3.113111      7.557496 
1 1 1 13  10 11 o 10.692  3.3863 0.7644    34.427  -25.4791  42.808  48.815    57.924  8.4660  4.0051 12.918  5.4615 -4.451961      6.772598 
1 1 1 13  11 0  o 40.036  1.8627 385.879   35.503  361.415   50.324  410.119   50.093  38.760  2.7228 41.313  2.5428 -2.552670      3.725484 
1 1 1 13  11 1  o 19.929  2.9354 101.077   26.910  109.984   36.652  90.661    39.636  20.971  3.8054 18.887  4.4705 2.084570       5.870770 
1 1 1 13  11 2  o 15.639  3.0972 55.662    26.467  18.828    35.695  100.639   39.444  11.361  4.4775 19.917  4.2805 -8.556328      6.194415 
1 1 1 13  11 3  o 12.240  3.2843 26.696    26.220  21.753    34.681  33.290    40.058  11.479  4.4452 13.000  4.8360 -1.520247      6.568565 
1 1 1 13  11 4  f 31.968  2.2334 247.591   33.847  239.826   45.188  257.516   51.086  31.427  3.0153 32.509  3.2955 -1.081314      4.466830 
1 1 1 13  11 5  o 11.106  3.5701 -38.1997  43.375  1.5568    56.915  -93.2800  66.992  12.327  5.3173 9.8850  4.7654 2.441671       7.140167 
1 1 1 13  11 6  o 12.126  3.6640 5.8716    31.930  -0.2392   36.285  26.847    67.224  9.8286  4.2426 14.423  5.9748 -4.593992      7.327923 
1 1 1 13  11 7  o 37.773  2.2580 352.346   40.204  285.144   54.665  431.521   59.335  33.775  3.3941 41.772  2.9789 -7.996395      4.515947 
1 1 1 13  11 8  o 10.283  3.1990 -1.5113   29.706  -3.9490   38.093  2.2722    47.456  9.6020  4.2407 10.963  4.7908 -1.361148      6.398078 
1 1 1 13  11 9  o 11.912  3.3698 29.638    28.939  32.552    38.471  25.839    43.920  11.989  4.6709 11.835  4.8586 0.1545725      6.739646 
1 1 1 13  11 10 o 9.3555  2.9750 -5.4439   28.106  11.832    40.755  -21.1107  38.811  10.308  4.4729 8.4030  3.9237 1.904874       5.949942 
1 1 1 13  11 11 o 11.144  3.5627 13.447    39.445  50.665    63.532  -9.8992   50.318  12.745  5.5570 9.5436  4.4601 3.201512       7.125493 
1 1 1 13  12 0  o 14.703  3.1562 51.812    24.973  72.512    35.655  31.880    34.987  16.913  4.3846 12.493  4.5410 4.420003       6.312329 
1 1 1 13  12 1  o 12.983  3.2440 36.086    25.306  45.325    35.782  26.840    35.795  13.891  4.6197 12.075  4.5554 1.815784       6.487943 
1 1 1 13  12 2  o 14.647  3.2211 47.328    27.098  15.501    37.154  83.496    39.607  11.233  4.5209 18.062  4.5893 -6.829294      6.442101 
1 1 1 13  12 3  o 11.189  3.1897 15.521    26.195  16.834    36.455  14.120    37.666  11.228  4.4926 11.150  4.5293 0.7869625E-01  6.379499 
1 1 1 13  12 4  f 12.007  3.3367 23.233    27.776  24.691    36.679  21.273    42.529  11.862  4.5775 12.153  4.8561 -0.2911119     6.673451 
1 1 1 13  12 5  o 10.820  3.4862 -63.8635  44.272  15.005    60.883  -152.3570 64.491  13.341  5.6176 8.2978  4.1301 5.043557       6.972417 
1 1 1 13  12 6  o 12.202  3.6535 14.686    31.281  15.271    35.193  12.486    68.263  10.772  4.3771 13.631  5.8510 -2.859644      7.307096 
1 1 1 13  12 7  o 9.6914  3.0669 -10.1063  28.783  -12.4174  37.890  -6.9532   44.258  9.1633  4.1253 10.219  4.5393 -1.056090      6.133751 
1 1 1 13  12 8  o 29.526  2.5737 226.571   35.914  232.223   48.202  219.517   53.845  30.117  3.3563 28.934  3.9026 1.183338       5.147336 
1 1 1 13  12 9  o 14.069  3.5864 55.863    30.929  44.101    42.131  69.612    45.549  12.941  4.9276 15.198  5.2122 -2.257251      7.172803 
1 1 1 13  12 10 o 9.9280  3.0691 9.7783    27.496  1.9645    37.103  19.298    40.953  9.2512  4.1296 10.605  4.5414 -1.353633      6.138213 
1 1 1 13  12 11 o 10.708  3.3971 14.723    39.284  -45.6492  64.069  51.094    49.728  9.1715  4.4762 12.245  5.1112 -3.073760      6.794188 
1 1 1 13  13 0  o 14.480  3.2322 51.071    24.969  49.716    35.359  52.419    35.263  14.335  4.5804 14.626  4.5616 -0.2906141     6.464399 
1 1 1 13  13 1  o 18.749  2.8917 88.992    26.015  122.781   36.972  55.860    36.612  22.475  3.4499 15.024  4.6418 7.450469       5.783406 
1 1 1 13  13 2  f 28.740  2.2860 202.688   31.017  226.235   42.872  176.827   44.929  30.556  2.9424 26.925  3.4994 3.631130       4.572020 
1 1 1 13  13 3  o 15.542  3.3800 59.483    27.981  42.921    38.369  78.296    40.893  13.687  4.7787 17.397  4.7814 -3.710166      6.760020 
1 1 1 13  13 4  o 28.262  2.5363 197.611   33.956  202.050   45.822  192.205   50.571  28.676  3.3511 27.848  3.8082 0.8274937      5.072678 
1 1 1 13  13 5  o 14.162  5.9329 22.820    67.350  0.0000    0.0000  22.820    67.350  ?       ?      14.162  5.9329 ?              ?        
1 1 1 13  13 6  o 11.325  3.5835 -11.6402  32.368  -20.3533  36.427  21.057    70.565  8.5913  3.9364 14.059  5.9893 -5.467772      7.167098 
1 1 1 13  13 7  o 13.761  3.4345 48.854    28.440  57.976    36.872  35.457    44.684  14.634  4.6776 12.887  5.0303 1.746495       6.869026 
1 1 1 13  13 8  o 18.023  3.4962 91.737    31.600  63.451    41.642  130.141   48.521  14.883  4.9844 21.163  4.9041 -6.279935      6.992399 
1 1 1 13  13 9  o 23.486  3.1779 164.744   34.257  201.306   47.163  123.912   49.840  27.219  3.6337 19.753  5.2146 7.465454       6.355793 
1 1 1 13  13 10 o 14.577  3.3123 69.103    31.267  113.904   42.148  14.277    46.626  18.718  4.7224 10.436  4.6461 8.282127       6.624695 
1 1 1 13  14 0  o 24.458  2.3989 145.485   27.958  141.770   39.967  149.045   39.122  24.142  3.4718 24.775  3.3115 -0.6339169     4.797843 
1 1 1 13  14 1  o 21.497  2.6989 114.904   27.020  126.460   38.750  103.967   37.697  22.757  3.5709 20.237  4.0478 2.519722       5.397761 
1 1 1 13  14 2  o 16.116  3.2736 65.508    27.920  92.970    39.156  37.103    39.822  18.987  4.4093 13.245  4.8400 5.741825       6.547300 
1 1 1 13  14 3  o 12.137  3.3230 26.056    27.439  29.342    37.957  22.460    39.711  12.344  4.6828 11.930  4.7160 0.4140139      6.646010 
1 1 1 13  14 4  o 25.335  2.9723 179.380   32.345  243.106   43.236  98.379    48.745  31.513  2.8772 19.156  5.2020 12.35734       5.944687 
1 1 1 13  14 5  o 13.069  5.5066 17.848    58.568  0.0000    0.0000  17.848    58.568  ?       ?      13.069  5.5066 ?              ?        
1 1 1 13  14 6  o 10.142  3.3520 -35.0984  29.518  -45.8739  32.624  13.533    69.308  6.8797  3.3188 13.405  5.8249 -6.525427      6.704015 
1 1 1 13  14 7  o 14.344  3.5380 48.210    30.306  23.668    38.531  88.022    49.075  11.392  4.5974 17.296  5.3791 -5.903735      7.076061 
1 1 1 13  14 8  f 15.324  3.6506 70.752    31.430  65.194    42.065  77.778    47.290  14.784  5.0093 15.864  5.3116 -1.080148      7.301143 
1 1 1 13  14 9  o 8.2390  2.7558 -26.1265  28.192  -28.1743  36.978  -23.2839  43.566  7.7899  3.6960 8.6882  4.0887 -0.8983335     5.511648 
1 1 1 13  14 10 o 13.842  3.6325 71.311    31.837  72.328    41.244  69.811    50.078  14.138  4.9535 13.546  5.3146 0.5928640      7.265089 
1 1 1 13  15 0  o 18.824  2.9008 90.841    26.353  129.375   37.256  52.252    37.283  23.035  3.3918 14.614  4.7069 8.420738       5.801697 
1 1 1 13  15 1  o 27.880  2.3474 189.965   30.983  220.635   44.634  161.445   43.042  30.094  3.1103 25.667  3.5167 4.427328       4.694826 
1 1 1 13  15 2  o 20.302  3.1868 107.144   30.046  108.862   42.838  105.481   42.153  20.463  4.5115 20.140  4.5023 0.3231773      6.373682 
1 1 1 13  15 3  o 9.2516  2.9229 -13.8613  26.412  -24.3177  35.800  -1.3718   39.126  8.3862  3.8644 10.117  4.3863 -1.730916      5.845809 
1 1 1 13  15 4  o 13.826  3.4543 46.007    28.783  55.687    38.006  32.989    44.076  14.699  4.7543 12.953  5.0125 1.746428       6.908529 
1 1 1 13  15 5  o 8.2459  4.0182 -80.3844  51.069  0.0000    0.0000  -80.3844  51.069  ?       ?      8.2459  4.0182 ?              ?        
1 1 1 13  15 6  o 8.9794  2.9515 -23.9617  29.536  2.0971    32.405  -151.9022 71.802  9.2418  3.9993 8.7169  4.3418 0.5248957      5.903044 
1 1 1 13  15 7  o 7.5360  2.5465 -45.7229  24.732  -67.3390  31.638  -11.7603  39.657  5.9424  2.9467 9.1296  4.1539 -3.187250      5.092969 
1 1 1 13  15 8  o 8.2378  2.7426 -27.1507  26.813  -38.2214  34.290  -9.7291   43.016  7.1419  3.4345 9.3337  4.2769 -2.191882      5.485235 
1 1 1 13  15 9  o 7.8753  2.6393 -25.0600  26.020  -35.3211  34.193  -10.9426  40.107  7.0628  3.4048 8.6877  4.0338 -1.624871      5.278621 
1 1 1 13  16 0  o 19.206  3.1254 95.484    28.015  93.485    40.509  97.316    38.786  18.983  4.5369 19.429  4.3001 -0.4458866     6.250896 
1 1 1 13  16 1  o 24.868  2.4652 152.353   29.230  151.344   41.535  153.343   41.144  24.780  3.5150 24.956  3.4573 -0.1763229     4.930337 
1 1 1 13  16 2  o 14.539  3.2389 49.159    26.830  21.000    36.507  82.228    39.562  11.429  4.5205 17.650  4.6396 -6.220744      6.477727 
1 1 1 13  16 3  o 11.925  3.3194 23.540    28.363  37.359    38.675  7.4591    41.720  12.946  4.7638 10.904  4.6238 2.042223       6.638777 
1 1 1 13  16 4  o 26.199  2.8781 183.122   33.897  212.957   45.629  146.378   50.636  29.149  3.2828 23.250  4.7283 5.898804       5.756147 
1 1 1 13  16 5  o 14.749  5.2568 57.740    46.620  0.0000    0.0000  57.740    46.620  ?       ?      14.749  5.2568 ?              ?        
1 1 1 13  16 6  o 12.952  3.8142 29.396    33.940  23.183    38.725  49.981    70.489  11.266  4.5863 14.639  6.0957 -3.373003      7.628338 
1 1 1 13  16 7  o 11.631  3.2927 28.550    29.275  49.330    39.119  2.0976    44.137  13.146  4.7981 10.115  4.5105 3.030987       6.585336 
1 1 1 13  16 8  o 11.380  3.2589 33.637    27.496  35.710    37.837  31.318    40.026  11.505  4.5858 11.256  4.6315 0.2487593      6.517709 
1 1 1 13  17 0  o 26.830  2.3027 176.909   29.458  174.194   41.376  179.701   41.950  26.620  3.2595 27.039  3.2535 -0.4189568     4.605443 
1 1 1 13  17 1  o 13.851  3.0917 42.162    24.478  15.632    32.312  77.888    37.497  10.521  4.2225 17.181  4.5171 -6.660201      6.183320 
1 1 1 13  17 2  o 16.511  3.2920 70.010    27.672  47.472    36.947  98.806    41.763  13.810  4.6946 19.212  4.6162 -5.402102      6.583962 
1 1 1 13  17 3  o 17.852  3.4093 87.814    29.767  94.385    40.369  79.984    44.067  18.646  4.5747 17.058  5.0563 1.588110       6.818618 
1 1 1 13  17 4  o 11.772  3.2357 25.375    27.983  46.732    36.016  -7.1574   44.450  13.426  4.6331 10.118  4.5181 3.307890       6.471373 
1 1 1 13  17 5  o 8.3490  3.9639 -39.5352  42.671  0.0000    0.0000  -39.5352  42.671  ?       ?      8.3490  3.9639 ?              ?        
1 1 1 13  17 6  o 12.928  3.8947 27.297    34.365  17.116    38.287  69.502    77.953  10.583  4.4553 15.274  6.3894 -4.691128      7.789403 
1 1 1 13  17 7  o 10.269  3.1143 16.630    27.248  19.904    36.129  12.312    41.494  10.320  4.3355 10.217  4.4719 0.1031427      6.228558 
1 1 1 13  17 8  o 13.030  3.3476 54.329    28.025  30.242    37.821  83.657    41.734  10.753  4.4703 15.308  4.9843 -4.554749      6.695256 
1 1 1 13  18 0  o 21.271  2.8034 119.792   27.197  68.655    38.229  172.203   38.702  16.118  4.6906 26.424  3.0715 -10.30646      5.606755 
1 1 1 13  18 1  o 10.159  3.0144 7.5470    24.714  0.8116    33.886  15.200    36.121  9.5045  4.1013 10.814  4.4188 -1.309020      6.028870 
1 1 1 13  18 2  o 14.246  3.4315 52.529    27.867  54.083    37.544  50.623    41.584  14.354  4.7301 14.138  4.9727 0.2162189      6.863049 
1 1 1 13  18 3  f 9.3117  2.9244 -6.3871   26.219  3.6426    35.292  -18.7426  39.171  9.7145  4.1888 8.9089  4.0819 0.8055611      5.848760 
1 1 1 13  18 4  o 21.786  3.1974 135.568   32.192  152.265   42.356  112.732   49.535  24.084  3.6881 19.487  5.2241 4.597857       6.394764 
1 1 1 13  18 5  o 9.5687  4.3763 -11.7683  44.744  0.0000    0.0000  -11.7683  44.744  ?       ?      9.5687  4.3763 ?              ?        
1 1 1 13  18 6  o 6.9752  2.4037 -48.8484  25.545  -33.6137  31.797  -76.5797  42.899  6.9489  3.3326 7.0015  3.4647 -0.5259037E-01 4.807314 
1 1 1 13  18 7  o 9.8523  2.9932 15.882    26.008  29.644    35.059  -0.9632   38.786  10.699  4.3605 9.0057  4.1016 1.693194       5.986439 
1 1 1 13  19 0  o 16.998  3.1521 78.150    26.147  92.002    36.653  63.796    37.311  18.564  4.2343 15.431  4.6705 3.133289       6.304191 
1 1 1 13  19 1  o 10.862  2.7558 -6.2374   24.330  -66.3308  33.027  65.064    35.976  6.2639  3.0885 15.461  4.5649 -9.196774      5.511521 
1 1 1 13  19 2  o 12.532  3.3087 36.418    27.264  49.675    36.981  20.633    40.354  13.688  4.6964 11.376  4.6621 2.312659       6.617453 
1 1 1 13  19 3  f 16.786  3.3700 82.168    28.465  91.576    38.888  71.311    41.777  17.908  4.5460 15.664  4.9760 2.243849       6.739946 
1 1 1 13  19 4  o 12.588  3.3356 28.874    29.308  -5.5075   37.974  79.525    46.092  9.1722  4.1295 16.004  5.2394 -6.831541      6.671132 
1 1 1 13  19 5  o 9.0628  3.0915 -43.2389  38.008  -30.0051  45.594  -73.3821  68.812  8.6874  4.1167 9.4383  4.6134 -0.7508974     6.183053 
1 1 1 13  19 6  o 9.1586  2.9091 -0.4162   27.461  19.743    37.303  -24.2657  40.574  10.140  4.3381 8.1771  3.8773 1.963054       5.818289 
1 1 1 13  20 0  o 16.391  3.2669 73.620    26.865  90.845    39.610  58.946    36.559  18.084  4.5865 14.699  4.6534 3.385450       6.533756 
1 1 1 13  20 1  o 12.739  3.3663 22.742    29.734  79.070    48.151  -11.9754  37.802  16.467  5.3534 9.0115  4.0828 7.455175       6.732581 
1 1 1 13  20 2  o 13.678  3.7205 41.705    33.129  77.803    56.777  23.071    40.793  16.000  5.7895 11.355  4.6745 4.644570       7.441010 
1 1 1 13  20 3  o 9.4597  3.0743 -10.1991  30.211  -27.6526  54.812  -2.5834   36.207  9.8098  4.6069 9.1096  4.0720 0.7002583      6.148532 
1 1 1 13  20 4  o 19.037  4.3875 133.185   45.558  163.970   70.004  110.568   60.002  20.718  6.4215 17.355  5.9806 3.363003       8.775099 
1 1 1 13  20 5  o 10.135  4.7613 -9.0360   58.634  0.0000    0.0000  -9.0360   58.634  ?       ?      10.135  4.7613 ?              ?        
1 1 1 13  21 0  o 9.3533  2.8818 2.3560    24.132  -0.6693   33.627  5.5684    34.652  9.0905  4.0010 9.6161  4.1485 -0.5256271     5.763503 
1 1 1 13  21 1  o 11.043  3.0176 12.233    25.855  -26.5176  34.863  59.593    38.542  7.7943  3.6648 14.291  4.7952 -6.496921      6.035255 
1 1 1 13  21 2  o 12.697  3.3572 44.128    27.409  34.071    36.889  56.522    40.952  11.664  4.5656 13.731  4.9234 -2.067136      6.714492 
1 1 1 13  21 3  o 8.4692  2.7342 -11.0186  25.405  7.4012    33.779  -35.0065  38.547  9.2449  4.0409 7.6934  3.6843 1.551562       5.468307 
1 1 1 13  21 4  o 9.5928  3.0667 -11.9985  29.869  -44.7371  37.631  43.748    49.105  7.1174  3.4641 12.068  5.0613 -4.950821      6.133309 
1 1 1 13  22 0  o 10.370  2.8130 9.6956    23.505  -34.0211  33.167  53.800    33.314  7.1883  3.4357 13.552  4.4552 -6.363580      5.626059 
1 1 1 13  22 1  o 11.960  3.2300 39.382    25.839  45.707    35.415  32.182    37.784  12.517  4.5658 11.404  4.5699 1.113519       6.459936 
1 1 1 13  22 2  o 20.006  3.1906 124.855   29.686  118.995   40.892  131.386   43.165  19.519  4.4872 20.493  4.5370 -0.9738331     6.381137 
1 1 1 13  22 3  o 10.804  3.1661 30.332    26.769  21.204    36.515  40.937    39.358  10.040  4.2936 11.568  4.6541 -1.527966      6.332147 
1 1 1 13  23 0  o 11.361  2.7980 20.302    25.452  76.447    34.111  -50.2127  38.228  15.619  4.3948 7.1021  3.4643 8.517193       5.596047 
1 1 1 13  23 1  o 9.5368  3.0210 4.7066    29.712  25.126    35.701  -41.3061  53.592  10.360  4.3280 8.7141  4.2159 1.645469       6.041979 
1 1 1 14  0  0  o 18.997  4.7561 109.473   40.923  73.991    52.794  162.888   64.776  14.406  6.8004 23.589  6.6510 -0.000000      0.000000 
1 1 1 14  0  1  o 23.789  4.3037 193.319   45.180  271.596   58.390  76.539    71.319  32.966  3.8519 14.613  7.6975 -0.000000      0.000000 
1 1 1 14  0  2  o 8.9793  3.9292 10.340    35.305  32.086    44.959  -24.6416  57.022  10.144  5.8270 7.8148  5.2726 -0.000000      0.000000 
1 1 1 14  0  3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 14  0  4  o 10.929  4.4837 36.405    38.784  46.859    51.564  22.787    58.854  11.636  6.4094 10.221  6.2716 -0.000000      0.000000 
1 1 1 14  0  5  o 12.821  4.7100 55.736    40.090  85.851    56.916  26.082    56.479  15.398  7.0759 10.243  6.2185 -0.000000      0.000000 
1 1 1 14  0  6  o 28.748  4.0229 225.593   48.937  214.184   69.242  236.978   69.172  27.786  5.9507 29.710  5.4151 -0.000000      0.000000 
1 1 1 14  0  7  o 8.3037  3.8941 -10.9961  41.162  -44.7517  68.916  7.7235    51.321  7.9211  5.4634 8.6864  5.5503 -0.000000      0.000000 
1 1 1 14  0  8  o 15.842  5.2855 97.669    44.674  92.498    77.390  100.254   54.710  15.051  7.9939 16.633  6.9168 -0.000000      0.000000 
1 1 1 14  0  9  o 10.362  4.4837 32.520    43.013  12.818    68.050  45.629    55.508  9.6781  6.2629 11.046  6.4179 -0.000000      0.000000 
1 1 1 14  0  10 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 14  0  11 o 5.9123  3.0053 -75.5079  40.040  -49.4853  58.620  -98.2680  54.822  6.5301  4.6169 5.2946  3.8487 -0.000000      0.000000 
1 1 1 14  1  0  o 23.470  2.6042 133.136   29.139  129.337   40.796  137.093   41.634  23.127  3.6992 23.813  3.6665 -0.6862335     5.208409 
1 1 1 14  1  1  o 36.905  2.0924 328.733   36.701  298.505   51.945  358.862   51.861  35.190  3.0956 38.620  2.8161 -3.430336      4.184844 
1 1 1 14  1  2  o 20.263  3.2242 104.314   30.436  114.210   43.225  94.582    42.864  21.253  4.4097 19.274  4.7049 1.978495       6.448408 
1 1 1 14  1  3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 14  1  4  o 16.547  3.3895 68.647    28.858  50.362    40.417  87.664    41.218  14.611  4.9104 18.484  4.6737 -3.872392      6.779048 
1 1 1 14  1  5  o 14.997  3.2819 51.965    28.719  88.495    40.174  13.785    41.072  18.510  4.5772 11.484  4.7045 7.026653       6.563744 
1 1 1 14  1  6  o 19.394  3.4014 99.373    31.575  116.168   43.960  81.474    45.381  21.148  4.4976 17.640  5.1039 3.507610       6.802841 
1 1 1 14  1  7  o 12.145  3.3604 23.988    29.130  5.2957    42.069  41.206    40.375  10.840  4.6215 13.449  4.8797 -2.608435      6.720810 
1 1 1 14  1  8  o 10.353  3.1139 1.9934    28.018  23.570    38.905  -21.2546  40.383  11.667  4.6502 9.0390  4.1427 2.628158       6.227852 
1 1 1 14  1  9  o 7.6386  2.5948 -50.2765  27.800  -69.2259  39.906  -32.4091  38.750  7.0829  3.4728 8.1943  3.8563 -1.111353      5.189518 
1 1 1 14  1  10 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 14  1  11 o 8.5545  2.8321 -18.5029  28.842  -22.5682  39.578  -13.8989  42.119  8.2466  3.8858 8.8625  4.1212 -0.6158886     5.664248 
1 1 1 14  2  0  o 35.683  2.0913 306.439   35.541  326.471   50.595  286.924   49.937  36.843  2.8798 34.523  3.0334 2.319862       4.182684 
1 1 1 14  2  1  o 34.507  2.1103 287.071   34.678  304.016   49.055  270.143   49.030  35.536  2.8949 33.477  3.0714 2.058411       4.220630 
1 1 1 14  2  2  o 12.142  3.0781 17.311    26.534  60.044    37.612  -25.0270  37.438  15.562  4.6846 8.7217  3.9941 6.840548       6.156208 
1 1 1 14  2  3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 14  2  4  o 15.062  3.3935 52.576    29.539  82.477    41.150  20.790    42.427  17.932  4.7404 12.192  4.8572 5.739381       6.787077 
1 1 1 14  2  5  o 13.597  3.4279 40.391    28.275  49.942    40.018  30.868    39.957  14.478  4.8860 12.716  4.8092 1.762174       6.855746 
1 1 1 14  2  6  o 10.179  3.0622 -6.3632   27.688  -35.4896  38.723  24.108    39.606  8.3204  3.8961 12.038  4.7253 -3.717117      6.124377 
1 1 1 14  2  7  o 21.760  3.3047 124.888   33.310  104.106   45.595  148.676   48.781  19.703  4.8787 23.817  4.4591 -4.113901      6.609471 
1 1 1 14  2  8  o 10.151  3.0982 -9.0099   29.351  -43.4882  41.279  26.247    41.742  8.2029  3.8958 12.100  4.8186 -3.896666      6.196466 
1 1 1 14  2  9  o 11.324  3.3528 17.073    30.537  24.157    42.678  9.6407    43.713  11.759  4.8040 10.889  4.6783 0.8700342      6.705618 
1 1 1 14  2  10 o 8.2289  4.0469 -85.9703  55.507  0.0000    0.0000  -85.9703  55.507  ?       ?      8.2289  4.0469 ?              ?        
1 1 1 14  2  11 o 11.634  3.2625 28.503    30.105  68.344    42.376  -12.0944  42.777  14.288  5.0201 8.9800  4.1683 5.307763       6.525001 
1 1 1 14  3  0  o 27.795  2.4021 187.197   31.625  162.211   44.627  212.401   44.823  25.902  3.6131 29.687  3.1662 -3.785316      4.804143 
1 1 1 14  3  1  o 21.706  2.9741 118.410   29.669  123.123   42.032  113.731   41.885  22.164  4.1289 21.249  4.2816 0.9146843      5.948110 
1 1 1 14  3  2  o 8.9323  2.8368 -17.2167  25.086  -7.6854   37.651  -24.8264  33.642  9.7110  4.2548 8.1536  3.7531 1.557419       5.673567 
1 1 1 14  3  3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 14  3  4  o 19.002  3.2964 93.459    30.054  114.793   42.019  71.112    43.005  21.243  4.2957 16.761  5.0011 4.481661       6.592711 
1 1 1 14  3  5  o 12.201  3.3795 23.972    28.672  18.916    40.376  29.116    40.722  11.777  4.7224 12.624  4.8356 -0.8475790     6.759031 
1 1 1 14  3  6  o 10.293  3.1714 -4.0565   29.373  3.8826    40.622  -12.7561  42.523  10.667  4.5442 9.9195  4.4250 0.7474241      6.342749 
1 1 1 14  3  7  o 19.997  3.4127 106.393   31.995  99.013    42.636  115.905   48.406  19.251  4.6882 20.744  4.9605 -1.493696      6.825430 
1 1 1 14  3  8  o 14.746  3.5733 56.765    30.358  62.104    42.800  51.360    43.066  15.243  5.0516 14.250  5.0553 0.9930954      7.146677 
1 1 1 14  3  9  o 10.083  3.1755 -4.1117   30.900  -9.9969   44.702  1.2732    42.760  9.8863  4.4630 10.280  4.5185 -0.3938951     6.350980 
1 1 1 14  3  10 o 12.217  5.3841 19.999    61.083  0.0000    0.0000  19.999    61.083  ?       ?      12.217  5.3841 ?              ?        
1 1 1 14  3  11 f 10.669  3.2157 21.687    29.415  5.2579    42.546  36.732    40.714  9.7430  4.3802 11.594  4.7093 -1.851199      6.431433 
1 1 1 14  4  0  o 18.860  3.2449 90.163    28.902  90.520    40.586  89.795    41.167  18.900  4.5565 18.820  4.6211 0.8040428E-01  6.489714 
1 1 1 14  4  1  o 17.020  3.3204 73.132    27.831  74.067    39.058  72.168    39.665  17.118  4.6598 16.921  4.7314 0.1976757      6.640801 
1 1 1 14  4  2  o 37.477  2.0448 338.720   36.531  348.581   51.703  328.891   51.623  38.028  2.8512 36.927  2.9317 1.101128       4.089571 
1 1 1 14  4  3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 14  4  4  o 33.245  2.2412 267.784   35.447  243.302   48.967  294.736   51.379  31.638  3.2458 34.853  3.0915 -3.214825      4.482428 
1 1 1 14  4  5  o 21.085  3.2799 115.705   32.142  130.969   44.992  99.796    45.933  22.618  4.3293 19.552  4.9283 3.066019       6.559768 
1 1 1 14  4  6  o 8.4580  2.8157 -40.5804  29.214  -38.0694  39.889  -43.4852  42.904  8.3607  3.9275 8.5553  4.0357 -0.1946526     5.631403 
1 1 1 14  4  7  o 15.802  3.5178 62.647    30.450  39.752    41.031  90.715    45.431  13.303  4.9051 18.301  5.0439 -4.997725      7.035664 
1 1 1 14  4  8  o 13.365  3.4481 37.730    30.007  12.054    40.768  68.083    44.327  10.941  4.6013 15.789  5.1366 -4.847902      6.896146 
1 1 1 14  4  9  o 17.947  3.5613 94.380    31.742  90.953    45.211  97.712    44.576  17.593  5.0956 18.301  4.9766 -0.7082157     7.122569 
1 1 1 14  4  10 o 8.5954  4.1793 -64.4388  54.400  0.0000    0.0000  -64.4388  54.400  ?       ?      8.5954  4.1793 ?              ?        
1 1 1 14  4  11 o 11.376  3.4959 27.893    34.111  41.412    56.572  20.170    42.759  12.236  5.2895 10.517  4.5725 1.719011       6.991894 
1 1 1 14  5  0  o 49.004  1.8355 576.989   42.891  572.739   60.664  581.237   60.650  48.822  2.6058 49.185  2.5859 -0.3637390     3.671083 
1 1 1 14  5  1  o 16.664  3.3026 69.694    27.837  51.610    39.510  87.520    39.227  14.763  4.8517 18.565  4.4820 -3.802046      6.605119 
1 1 1 14  5  2  o 18.783  3.2611 89.825    29.185  106.024   41.716  74.294    40.845  20.438  4.4098 17.128  4.8055 3.310320       6.522225 
1 1 1 14  5  3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 14  5  4  o 8.0776  2.6837 -37.3844  26.341  -31.4663  35.630  -44.5172  39.116  8.0981  3.7740 8.0570  3.8165 0.4117393E-01  5.367374 
1 1 1 14  5  5  o 18.468  3.5252 89.276    31.893  79.486    45.477  98.752    44.739  17.499  5.1227 19.438  4.8441 -1.939211      7.050398 
1 1 1 14  5  6  o 13.361  3.5574 29.834    34.518  -22.0918  54.532  64.546    44.586  10.841  4.9082 15.882  5.1507 -5.041515      7.114845 
1 1 1 14  5  7  o 13.507  3.6647 37.626    33.231  46.233    47.734  29.531    46.291  14.197  5.2795 12.818  5.0839 1.379437       7.329323 
1 1 1 14  5  8  o 17.781  3.5858 88.094    31.809  77.913    42.632  100.881   47.777  16.703  4.9783 18.859  5.1621 -2.155254      7.171549 
1 1 1 14  5  9  o 13.961  3.6302 52.975    31.731  55.698    42.471  49.535    47.739  14.152  5.0203 13.770  5.2449 0.3822403      7.260341 
1 1 1 14  5  10 o 11.646  5.1009 19.997    54.076  0.0000    0.0000  19.997    54.076  ?       ?      11.646  5.1009 ?              ?        
1 1 1 14  5  11 o 8.4263  2.7813 -23.1297  28.456  11.817    41.009  -55.5824  39.519  9.8454  4.3715 7.0072  3.4397 2.838275       5.562556 
1 1 1 14  6  0  o 64.729  2.2345 1043.74   63.584  921.934   110.821 1103.52   77.634  61.660  3.7691 67.798  2.4013 -6.138271      4.469078 
1 1 1 14  6  1  o 27.254  3.4037 264.463   41.158  20.201    74.250  372.807   49.451  15.144  6.2770 39.364  2.6345 -24.21959      6.807408 
1 1 1 14  6  2  o 7.4113  2.4523 -59.9175  24.260  -123.1326 35.229  -2.9007   33.457  5.4071  2.7380 9.4155  4.0691 -4.008387      4.904504 
1 1 1 14  6  3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 14  6  4  o 14.813  3.8052 48.056    35.003  26.768    57.908  60.312    43.938  13.961  5.6353 15.664  5.1149 -1.703071      7.610447 
1 1 1 14  6  5  o 23.950  3.7994 160.376   41.543  114.429   71.480  183.812   51.051  20.677  6.5020 27.223  3.9326 -6.545790      7.598766 
1 1 1 14  6  6  o 15.628  4.0148 58.914    39.138  17.464    73.093  75.575    46.341  14.332  6.1003 16.925  5.2211 -2.593583      8.029550 
1 1 1 14  6  7  o 8.0417  2.7228 -54.4657  28.897  -71.5591  37.604  -29.8128  45.160  6.8052  3.3436 9.2783  4.2982 -2.473102      5.445578 
1 1 1 14  6  8  o 7.6243  2.5936 -52.9425  27.593  -70.3821  37.533  -32.4288  40.706  6.7621  3.3260 8.4865  3.9805 -1.724400      5.187178 
1 1 1 14  6  9  o 9.7128  3.0993 -7.7433   30.303  -13.4366  40.894  -0.8104   45.127  9.1783  4.1923 10.247  4.5658 -1.069147      6.198555 
1 1 1 14  6  10 o 7.4689  3.6947 -83.1577  48.629  0.0000    0.0000  -83.1577  48.629  ?       ?      7.4689  3.6947 ?              ?        
1 1 1 14  6  11 o 7.5033  2.5630 -41.4863  28.181  -16.0261  39.372  -68.2323  40.353  8.2843  3.8950 6.7223  3.3325 1.562062       5.126058 
1 1 1 14  7  0  o 53.175  1.7814 679.625   45.167  673.069   64.105  686.088   63.649  52.917  2.5405 53.434  2.4980 -0.5164795     3.562889 
1 1 1 14  7  1  o 10.402  3.0284 -0.7540   26.160  29.269    37.158  -30.2619  36.837  12.432  4.6511 8.3718  3.8796 4.060260       6.056749 
1 1 1 14  7  2  o 30.106  2.3253 219.938   33.333  223.307   46.132  216.258   48.217  30.363  3.1862 29.849  3.3876 0.5135975      4.650579 
1 1 1 14  7  3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 14  7  4  o 30.131  2.5559 227.624   35.871  261.014   48.520  187.374   53.271  32.734  3.1085 27.529  4.0581 5.204494       5.111804 
1 1 1 14  7  5  o 16.186  3.6671 64.918    33.285  39.283    46.921  90.887    47.226  13.836  5.2166 18.537  5.1554 -4.701130      7.334190 
1 1 1 14  7  6  o 18.011  3.6274 86.702    33.141  67.683    46.194  106.871   47.572  16.111  5.2438 19.911  5.0136 -3.799852      7.254868 
1 1 1 14  7  7  o 11.203  3.3119 0.8431    30.333  -25.1913  38.808  41.727    48.632  8.6454  3.9978 13.761  5.2812 -5.116056      6.623730 
1 1 1 14  7  8  o 12.209  3.3573 20.324    30.272  -12.8844  40.261  63.521    45.917  9.2874  4.2101 15.131  5.2307 -5.843403      6.714576 
1 1 1 14  7  9  o 10.655  3.2553 11.539    30.322  16.379    41.738  6.1301    44.126  10.862  4.6163 10.447  4.5910 0.4149723      6.510571 
1 1 1 14  7  10 o ?       ?      -138.7476 37.855  0.0000    0.0000  -138.7476 37.855  ?       ?      ?       ?      ?              ?        
1 1 1 14  8  0  o 39.032  1.9663 367.205   36.576  378.453   51.450  355.711   52.008  39.646  2.7215 38.419  2.8388 1.226227       3.932625 
1 1 1 14  8  1  o 14.274  3.3088 41.673    28.021  11.768    37.848  77.949    41.684  11.043  4.5192 17.505  4.8343 -6.461609      6.617662 
1 1 1 14  8  2  o 10.437  3.0627 0.5765    26.430  -23.9353  36.890  26.429    37.886  8.6664  3.9673 12.208  4.6670 -3.541569      6.125390 
1 1 1 14  8  3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 14  8  4  o 15.849  3.5918 63.045    30.608  61.971    41.186  64.370    45.746  15.664  4.9369 16.034  5.2182 -0.3694057     7.183551 
1 1 1 14  8  5  o 16.687  3.6985 72.654    33.996  93.975    45.647  46.097    50.944  18.797  5.0040 14.577  5.4475 4.219542       7.397030 
1 1 1 14  8  6  o 23.771  3.1571 148.331   34.778  155.343   47.064  139.897   51.619  24.747  3.9884 22.794  4.8951 1.952129       6.314194 
1 1 1 14  8  7  o 9.7550  2.9429 -12.5573  28.720  29.982    35.572  -92.2079  48.675  11.873  4.5262 7.6370  3.7624 4.236039       5.885767 
1 1 1 14  8  8  o 15.828  4.2421 56.204    37.222  40.587    41.819  115.754   81.660  12.905  4.9105 18.751  6.9186 -5.845307      8.484141 
1 1 1 14  8  9  o 16.941  4.3455 88.287    39.661  77.600    44.774  127.225   85.465  15.748  5.1643 18.133  6.9902 -2.384425      8.691003 
1 1 1 14  8  10 x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 14  9  0  o 27.983  3.3434 219.712   37.819  254.695   45.671  143.388   67.460  32.482  2.9487 23.484  6.0016 8.997890       6.686837 
1 1 1 14  9  1  o 21.809  3.8211 131.836   35.845  143.794   40.376  87.349    77.880  24.322  3.4813 19.296  6.8032 5.026585       7.642202 
1 1 1 14  9  2  o 8.9148  2.9813 -39.0813  30.287  -20.3597  34.413  -103.4230 63.796  8.4723  3.8605 9.3573  4.5442 -0.8850317     5.962641 
1 1 1 14  9  3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 14  9  4  o 11.883  3.4418 9.5697    33.894  39.991    41.706  -49.5975  58.164  13.553  4.9531 10.214  4.7803 3.339020       6.883578 
1 1 1 14  9  5  o 10.223  3.0082 -27.7803  31.063  40.931    40.785  -122.6926 47.935  13.462  4.9014 6.9832  3.4891 6.479016       6.016437 
1 1 1 14  9  6  o 10.180  3.1658 -6.7958   30.549  11.867    40.375  -31.7872  46.721  10.982  4.5965 9.3788  4.3543 1.602916       6.331540 
1 1 1 14  9  7  o 9.5807  3.0371 -25.5766  28.923  -54.0576  36.680  21.244    47.030  7.1459  3.4646 12.016  4.9892 -4.869571      6.074156 
1 1 1 14  9  8  o 10.036  3.1673 -6.6256   30.599  -22.0446  39.938  15.291    47.615  8.6879  4.0308 11.385  4.8866 -2.696663      6.334554 
1 1 1 14  9  9  f 15.634  3.7219 81.147    34.265  97.729    44.315  56.492    54.034  17.513  5.0368 13.755  5.4809 3.758098       7.443799 
1 1 1 14  9  10 f 8.0288  3.8542 -33.4247  42.756  0.0000    0.0000  -33.4247  42.756  ?       ?      8.0288  3.8542 ?              ?        
1 1 1 14  10 0  o 27.487  3.3010 183.220   43.266  183.220   43.266  0.0000    0.0000  27.487  3.3010 ?       ?      ?              ?        
1 1 1 14  10 1  o 15.728  3.3356 58.773    27.328  40.481    35.827  84.224    42.260  13.350  4.6201 18.105  4.8124 -4.754789      6.671137 
1 1 1 14  10 2  o 8.0371  2.6443 -42.5858  26.151  -7.8951   35.731  -82.6020  38.375  9.3645  4.1229 6.7098  3.3122 2.654787       5.288574 
1 1 1 14  10 3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 14  10 4  o 16.127  3.5760 68.157    31.725  86.113    41.255  42.173    49.628  18.060  4.7331 14.195  5.3618 3.865099       7.152021 
1 1 1 14  10 5  o 12.282  3.4124 23.824    31.021  46.196    40.246  -8.9222   48.690  13.843  4.8895 10.720  4.7615 3.123165       6.824899 
1 1 1 14  10 6  o 7.8943  2.6801 -52.4918  28.171  -65.0248  36.324  -33.5776  44.623  6.7891  3.3255 8.9994  4.2039 -2.210279      5.360187 
1 1 1 14  10 7  o 9.9231  3.1072 -6.1900   28.697  -19.4009  37.011  13.724    45.441  8.5491  3.9357 11.297  4.8093 -2.748011      6.214471 
1 1 1 14  10 8  o 9.0241  2.9239 -19.2682  29.789  6.2913    38.043  -59.7757  47.893  9.8903  4.3066 8.1579  3.9561 1.732409       5.847834 
1 1 1 14  10 9  o 10.689  3.2502 19.327    30.013  26.842    39.152  8.6184    46.739  10.994  4.5575 10.384  4.6351 0.6098185      6.500398 
1 1 1 14  10 10 o 9.6471  3.1035 -33.8923  33.484  62.260    52.802  -98.5710  43.306  12.937  5.3209 6.3576  3.1961 6.578939       6.207054 
1 1 1 14  11 0  o 27.580  2.3019 184.730   30.265  178.973   42.668  190.561   42.936  27.141  3.2967 28.019  3.2135 -0.8779240     4.603818 
1 1 1 14  11 1  o 9.5605  2.9366 -10.6833  25.510  -29.6353  34.107  13.380    38.433  7.9482  3.7002 11.173  4.5610 -3.224551      5.873141 
1 1 1 14  11 2  o 11.340  3.1784 -1.7922   29.319  -46.3136  40.005  49.872    43.095  8.0884  3.8396 14.592  5.0661 -6.503873      6.356725 
1 1 1 14  11 3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 14  11 4  o 16.845  3.6029 75.790    31.728  86.442    42.631  62.563    47.504  17.988  4.8566 15.701  5.3233 2.286664       7.205794 
1 1 1 14  11 5  o 12.960  3.5217 34.741    30.306  32.903    39.753  37.292    46.828  12.541  4.7839 13.378  5.1695 -0.8362951     7.043397 
1 1 1 14  11 6  o 8.8637  2.8746 -21.8639  28.162  -2.7317   35.673  -53.5148  45.882  9.3657  4.1216 8.3617  4.0083 1.004084       5.749261 
1 1 1 14  11 7  o 10.951  3.2360 15.789    27.667  7.4830    35.406  28.813    44.337  9.8334  4.2171 12.068  4.9095 -2.234893      6.472015 
1 1 1 14  11 8  o 8.6562  2.7906 -16.0368  26.879  8.9374    35.276  -50.6094  41.505  9.6758  4.1799 7.6366  3.6983 2.039209       5.581175 
1 1 1 14  11 9  o 8.4647  2.8105 -18.8171  28.787  -22.3537  39.773  -14.9259  41.718  8.2171  3.8791 8.7123  4.0680 -0.4951181     5.621054 
1 1 1 14  12 0  o 28.239  2.2425 194.915   30.029  175.568   43.107  213.155   41.855  26.835  3.3687 29.643  2.9610 -2.807789      4.485081 
1 1 1 14  12 1  o 10.182  2.9697 0.3103    25.497  28.753    34.925  -32.1508  37.311  12.071  4.5105 8.2941  3.8642 3.776478       5.939435 
1 1 1 14  12 2  o 13.618  3.5283 40.078    29.921  37.561    41.161  42.898    43.573  13.303  4.9113 13.933  5.0671 -0.6294031     7.056662 
1 1 1 14  12 3  o 36.542  4.8175 342.717   83.946  0.0000    0.0000  342.717   83.946  ?       ?      36.542  4.8175 ?              ?        
1 1 1 14  12 4  o 10.816  3.2372 8.1188    28.822  11.593    39.209  4.0341    42.513  10.887  4.5409 10.745  4.6149 0.1417398      6.474361 
1 1 1 14  12 5  o 13.582  3.5040 44.257    29.469  37.845    40.019  51.854    43.557  12.879  4.8252 14.284  5.0823 -1.405554      7.007998 
1 1 1 14  12 6  o 9.7902  3.0572 -8.7340   27.979  -27.3348  36.191  18.898    44.111  8.0687  3.7746 11.512  4.8102 -3.442978      6.114364 
1 1 1 14  12 7  o 13.546  3.5325 45.430    30.768  22.408    40.157  78.157    47.879  11.162  4.6205 15.930  5.3445 -4.767632      7.064908 
1 1 1 14  12 8  o 11.873  3.2069 33.419    28.810  65.218    37.935  -9.9123   44.283  14.397  4.7552 9.3484  4.3042 5.048432       6.413869 
1 1 1 14  12 9  o 10.512  3.2432 10.270    29.994  -15.9948  37.140  59.529    50.861  8.0805  3.7939 12.943  5.2611 -4.862792      6.486373 
1 1 1 14  13 0  o 11.042  3.1388 14.273    25.825  0.3808    37.173  27.233    35.904  10.067  4.3192 12.017  4.5554 -1.949902      6.277536 
1 1 1 14  13 1  o 16.995  3.2829 73.591    27.978  99.260    41.202  51.627    38.113  19.517  4.5166 14.473  4.7656 5.043768       6.565876 
1 1 1 14  13 2  o 13.138  3.6998 22.319    33.763  51.443    57.327  6.8517    41.777  15.325  5.7686 10.951  4.6345 4.374422       7.399661 
1 1 1 14  13 3  o 14.575  5.8314 39.142    61.417  0.0000    0.0000  39.142    61.417  ?       ?      14.575  5.8314 ?              ?        
1 1 1 14  13 4  o 8.4440  2.6988 -33.7008  26.343  10.926    34.917  -92.6669  40.136  10.298  4.2894 6.5900  3.2765 3.708097       5.397600 
1 1 1 14  13 5  o 13.267  3.4554 43.353    28.717  41.753    39.087  45.229    42.329  13.040  4.7906 13.494  4.9808 -0.4539480     6.910705 
1 1 1 14  13 6  o 10.001  2.9855 0.0977    27.434  34.378    36.415  -44.8935  41.718  11.998  4.5782 8.0043  3.8331 3.993240       5.970936 
1 1 1 14  13 7  o 9.5064  3.0272 -2.6146   28.614  -2.0221   37.723  -3.4175   43.912  9.2445  4.1426 9.7683  4.4152 -0.5237999     6.054378 
1 1 1 14  13 8  o 10.100  3.0686 15.437    27.744  32.105    35.550  -10.5293  44.373  11.052  4.4314 9.1484  4.2460 1.903395       6.137249 
1 1 1 14  14 0  o 10.566  3.0331 8.5227    24.977  -11.9022  35.051  29.595    35.602  8.9774  4.0101 12.154  4.5516 -3.176754      6.066145 
1 1 1 14  14 1  o 16.809  3.1783 74.258    25.962  76.253    35.720  72.025    37.801  17.055  4.3718 16.562  4.6145 0.4927464      6.356566 
1 1 1 14  14 2  o 12.551  3.7252 8.3363    39.330  -24.4259  55.814  40.650    55.431  10.789  4.9163 14.312  5.5981 -3.522987      7.450469 
1 1 1 14  14 3  o 13.554  3.9463 26.581    42.149  0.2656    63.560  47.236    56.310  12.477  5.4958 14.632  5.6647 -2.154745      7.892571 
1 1 1 14  14 4  o 12.887  3.3851 37.099    27.701  25.340    36.397  53.286    42.705  11.485  4.5229 14.289  5.0378 -2.803655      6.770268 
1 1 1 14  14 5  o 14.030  3.4096 53.067    29.325  75.219    39.444  25.692    43.848  16.181  4.7805 11.878  4.8629 4.302867       6.819166 
1 1 1 14  14 6  o 10.369  3.0654 2.6542    27.730  -33.2821  37.719  44.923    40.908  7.8498  3.7269 12.888  4.8680 -5.038060      6.130854 
1 1 1 14  14 7  o 7.5148  2.5476 -40.0160  27.018  -16.2045  34.538  -77.5667  43.373  8.0258  3.7321 7.0037  3.4689 1.022120       5.095273 
1 1 1 14  14 8  o 17.795  3.5185 112.113   31.098  116.818   41.012  105.748   47.701  18.787  4.6120 16.803  5.3149 1.983576       7.036978 
1 1 1 14  15 0  o 14.529  3.1820 51.877    26.283  79.908    36.571  21.931    37.799  17.435  4.3989 11.622  4.5990 5.812709       6.364048 
1 1 1 14  15 1  o 10.889  3.0858 17.867    24.248  18.651    32.386  16.866    36.579  10.746  4.2555 11.032  4.4698 -0.2861910     6.171575 
1 1 1 14  15 2  o 8.9536  3.0102 -65.4641  35.586  -105.5550 48.563  -18.9723  52.296  7.3593  3.6496 10.548  4.7880 -3.188521      6.020327 
1 1 1 14  15 3  f 14.816  4.0911 51.312    41.792  51.790    57.858  50.791    60.431  14.793  5.7378 14.840  5.8331 -0.4649734E-01 8.182157 
1 1 1 14  15 4  o 9.8677  3.0592 0.1260    27.509  -6.5149   37.307  8.0395    40.725  9.2488  4.1338 10.487  4.5107 -1.237905      6.118436 
1 1 1 14  15 5  o 11.433  3.2720 25.191    28.563  40.396    38.229  5.9774    42.974  12.500  4.7096 10.365  4.5434 2.135122       6.543954 
1 1 1 14  15 6  o 11.177  3.0414 17.464    27.734  64.174    37.788  -37.0793  40.833  14.398  4.7454 7.9566  3.8055 6.441368       6.082835 
1 1 1 14  15 7  o 12.413  3.1956 28.949    28.420  -16.8351  36.578  98.695    45.146  8.0765  3.7835 16.750  5.1511 -8.673367      6.391279 
1 1 1 14  16 0  o 12.677  3.2190 33.690    26.147  11.108    36.890  56.487    37.065  10.611  4.4133 14.743  4.6874 -4.132133      6.438094 
1 1 1 14  16 1  f 12.204  3.2457 26.415    27.277  54.115    39.460  1.0686    37.746  14.452  4.8520 9.9564  4.3124 4.496025       6.491439 
1 1 1 14  16 2  o 18.440  4.2199 98.235    42.660  80.560    58.619  118.138   62.202  16.925  5.9067 19.955  6.0283 -3.029629      8.439794 
1 1 1 14  16 3  o 14.298  3.8224 53.278    34.401  60.192    40.013  33.686    67.358  14.713  4.8848 13.884  5.8806 0.8292723      7.644820 
1 1 1 14  16 4  o 8.7353  2.8393 -16.0047  26.994  -13.4008  36.271  -19.2378  40.416  8.6318  3.9449 8.8387  4.0846 -0.2069187     5.678549 
1 1 1 14  16 5  o 11.996  3.1771 22.453    28.705  -23.8744  38.917  77.734    42.512  8.2963  3.8916 15.696  5.0231 -7.400167      6.354208 
1 1 1 14  16 6  o 6.8154  2.3607 -52.2075  25.255  -60.9849  33.451  -40.5732  38.513  6.1949  3.0645 7.4358  3.5918 -1.240858      4.721399 
1 1 1 14  17 0  f 20.287  3.0816 111.085   28.924  120.786   40.221  100.694   41.625  21.350  4.0998 19.224  4.6019 2.125877       6.163262 
1 1 1 14  17 1  o 10.868  3.1495 15.849    26.253  5.7016    36.193  27.116    38.138  9.9747  4.2703 11.762  4.6306 -1.787340      6.299026 
1 1 1 14  17 2  o 14.727  5.8538 53.654    61.496  0.0000    0.0000  53.654    61.496  ?       ?      14.727  5.8538 ?              ?        
1 1 1 14  17 3  o 14.382  3.8227 30.832    33.880  -0.3259   39.234  122.207   67.187  9.6808  4.2882 19.082  6.3295 -9.401603      7.645358 
1 1 1 14  17 4  o 13.146  3.4423 44.159    29.463  20.699    38.655  76.685    45.515  10.755  4.4993 15.536  5.2109 -4.780801      6.884586 
1 1 1 14  17 5  o 9.3135  2.9459 0.1069    26.948  -13.8452  36.321  17.190    40.191  8.2918  3.8460 10.335  4.4633 -2.043575      5.891712 
1 1 1 14  17 6  o 12.205  3.1973 42.853    28.339  82.088    39.523  1.3332    40.657  15.258  4.8392 9.1510  4.1800 6.107348       6.394538 
1 1 1 14  18 0  f 25.252  2.4992 163.754   30.051  161.208   41.300  166.618   43.808  25.086  3.4526 25.419  3.6142 -0.3331146     4.998306 
1 1 1 14  18 1  o 8.4587  2.7101 -31.6996  25.374  -71.0169  34.350  15.525    37.646  6.2588  3.0977 10.659  4.4479 -4.399865      5.420293 
1 1 1 14  18 2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 14  18 3  o 8.3914  2.9213 -53.5420  29.062  -61.3200  32.584  -23.2887  64.262  6.1739  3.0485 10.609  4.9842 -4.435118      5.842523 
1 1 1 14  18 4  o 12.457  3.4041 45.135    29.836  61.704    40.207  24.831    44.509  13.830  4.8869 11.084  4.7401 2.746558       6.808158 
1 1 1 14  18 5  f 8.0635  2.6859 -18.1123  26.494  -23.5451  35.633  -11.3964  39.618  7.6097  3.6156 8.5173  3.9727 -0.9075899     5.371724 
1 1 1 14  19 0  o 12.810  3.3546 42.172    27.248  37.190    38.073  47.402    39.013  12.333  4.6872 13.287  4.8004 -0.9541979     6.709253 
1 1 1 14  19 1  o 15.499  3.3838 69.893    28.961  42.401    39.975  100.265   42.016  12.675  4.8063 18.323  4.7643 -5.647382      6.767521 
1 1 1 14  19 2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 14  19 3  o 10.110  4.3977 -67.4644  25.579  -126.1514 33.515  14.418    39.588  ?       ?      10.110  4.3977 ?              ?        
1 1 1 14  19 4  o 12.362  3.4621 41.011    32.094  88.477    49.358  6.2439    42.243  15.170  5.4088 9.5534  4.3232 5.616988       6.924220 
1 1 1 14  20 0  o 11.381  3.3180 26.497    29.415  10.511    47.804  36.237    37.316  10.842  4.7712 11.920  4.6123 -1.077780      6.636090 
1 1 1 14  20 1  o 12.114  3.2483 35.452    27.648  7.4106    37.983  67.051    40.321  9.6970  4.2605 14.532  4.9044 -4.834641      6.496563 
1 1 1 14  20 2  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 14  20 3  o 8.6849  2.7267 -26.1144  25.851  -82.6833  34.975  42.004    38.380  5.7707  2.8971 11.599  4.6201 -5.828403      5.453323 
1 1 1 14  21 0  o 11.528  3.2003 35.744    25.801  28.096    35.664  44.142    37.373  10.829  4.4041 12.227  4.6446 -1.397367      6.400657 
1 1 1 14  21 1  o 14.636  3.4853 74.319    28.994  81.444    40.234  66.621    41.819  15.398  4.8824 13.875  4.9752 1.522266       6.970681 
1 1 1 14  22 0  o 7.9448  2.6334 -15.3207  25.033  -24.0587  34.023  -5.0066   36.964  7.3719  3.5113 8.5178  3.9257 -1.145887      5.266893 
1 1 1 15  0  0  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 15  0  1  o 10.403  4.4943 25.340    41.055  28.954    50.671  18.434    70.043  10.158  6.0250 10.647  6.6704 -0.000000      0.000000 
1 1 1 15  0  2  o 10.703  4.5052 32.110    40.464  41.936    50.886  15.211    66.733  11.158  6.2838 10.248  6.4577 -0.000000      0.000000 
1 1 1 15  0  3  o 10.134  4.4523 6.7597    43.508  -23.4419  55.915  53.108    69.267  7.6961  5.2010 12.571  7.2277 -0.000000      0.000000 
1 1 1 15  0  4  o 14.943  5.2372 81.677    44.025  70.191    56.029  100.212   71.173  13.662  6.9140 16.223  7.8681 -0.000000      0.000000 
1 1 1 15  0  5  o 8.0276  3.7733 -27.8536  40.370  -74.7227  56.175  22.207    58.056  6.1427  4.3752 9.9125  6.1488 -0.000000      0.000000 
1 1 1 15  0  6  o 10.768  4.4653 33.745    40.467  5.8267    56.380  63.409    58.117  8.8152  5.7031 12.721  6.8725 -0.000000      0.000000 
1 1 1 15  0  7  o 10.635  4.5143 26.701    46.210  -29.8545  69.628  71.221    61.777  8.1728  5.5993 13.098  7.0826 -0.000000      0.000000 
1 1 1 15  0  8  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 15  0  9  o 7.7140  3.7325 -15.5158  43.602  -26.6591  63.425  -5.5301   60.040  7.4671  5.1723 7.9608  5.3828 -0.000000      0.000000 
1 1 1 15  0  10 o 11.154  4.6472 65.334    44.385  37.602    66.424  87.705    59.661  9.5433  6.1801 12.766  6.9420 -0.000000      0.000000 
1 1 1 15  1  0  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 15  1  1  o 34.079  2.1901 281.431   35.580  273.237   50.235  289.680   50.402  33.574  3.1378 34.584  3.0563 -1.010048      4.380232 
1 1 1 15  1  2  f 26.765  2.6507 176.207   33.676  192.617   47.238  159.247   48.023  28.078  3.5281 25.451  3.9569 2.626862       5.301400 
1 1 1 15  1  3  o 13.860  3.4058 32.088    31.698  80.619    45.325  -14.3687  44.346  17.614  5.1021 10.106  4.5128 7.507353       6.811535 
1 1 1 15  1  4  o 14.076  3.6057 44.501    31.267  37.609    44.051  51.499    44.389  13.466  5.0590 14.686  5.1392 -1.220153      7.211452 
1 1 1 15  1  5  o 7.9918  2.6851 -45.4719  27.833  -32.3425  40.246  -57.5072  38.533  8.5890  4.0055 7.3947  3.5769 1.194215       5.370139 
1 1 1 15  1  6  o 11.304  3.1136 -0.8874   29.207  -56.1952  40.436  59.445    42.233  7.6328  3.6853 14.976  5.0196 -7.343389      6.227183 
1 1 1 15  1  7  o 32.808  2.4341 277.441   38.025  261.338   53.756  293.568   53.796  31.779  3.5473 33.838  3.3340 -2.058216      4.868162 
1 1 1 15  1  8  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 15  1  9  o 11.537  3.3920 32.053    30.878  26.825    44.583  36.874    42.807  11.238  4.7735 11.835  4.8204 -0.5969353     6.783990 
1 1 1 15  2  0  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 15  2  1  o 13.058  3.3787 31.557    28.624  10.058    40.192  53.684    40.774  11.164  4.6220 14.953  4.9295 -3.788261      6.757429 
1 1 1 15  2  2  o 27.801  2.7729 194.684   35.125  235.158   49.419  153.361   49.935  31.058  3.3369 24.544  4.4295 6.513321       5.545735 
1 1 1 15  2  3  o 7.6741  2.6177 -60.1429  28.697  -56.2342  40.812  -63.9651  40.358  7.8343  3.7621 7.5139  3.6409 0.3203936      5.235378 
1 1 1 15  2  4  o 19.232  3.4528 96.936    32.270  71.125    44.235  126.297   47.180  16.527  5.1016 21.938  4.6542 -5.411303      6.905641 
1 1 1 15  2  5  o 13.085  3.0724 13.496    30.039  -58.6551  41.725  91.124    43.279  7.7898  3.7567 18.380  4.8628 -10.59011      6.144877 
1 1 1 15  2  6  o 11.091  3.2859 12.159    29.528  22.910    41.307  0.9254    42.225  11.777  4.7574 10.406  4.5339 1.371053       6.571872 
1 1 1 15  2  7  f 13.080  3.5333 40.621    30.853  31.871    43.149  49.774    44.132  12.338  4.9036 13.823  5.0885 -1.485045      7.066693 
1 1 1 15  2  8  o 12.858  5.6716 24.477    67.924  0.0000    0.0000  24.477    67.924  ?       ?      12.858  5.6716 ?              ?        
1 1 1 15  2  9  o 8.9798  2.9211 -18.7117  29.517  17.237    43.704  -48.8616  40.024  10.582  4.6115 7.3778  3.5866 3.204068       5.842118 
1 1 1 15  3  0  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 15  3  1  o 21.760  3.1793 120.868   31.920  102.091   44.507  140.754   45.803  19.918  4.7523 23.602  4.2248 -3.683718      6.358672 
1 1 1 15  3  2  o 47.713  1.9510 551.400   44.382  538.507   62.614  564.419   62.919  47.145  2.7852 48.281  2.7329 -1.135227      3.902051 
1 1 1 15  3  3  o 23.362  3.0668 138.895   33.322  156.281   47.194  121.611   47.055  25.112  3.9411 21.612  4.6997 3.499811       6.133534 
1 1 1 15  3  4  o 14.909  3.6040 54.491    30.784  50.993    42.497  58.353    44.654  14.523  5.0315 15.295  5.1612 -0.7720718     7.207927 
1 1 1 15  3  5  o 12.039  3.2831 10.275    29.513  -26.7415  38.700  61.726    45.626  8.6158  3.9870 15.462  5.2171 -6.845794      6.566152 
1 1 1 15  3  6  o 12.789  3.4678 35.532    29.685  39.372    41.554  31.529    42.421  13.082  4.9138 12.496  4.8947 0.5855274      6.935679 
1 1 1 15  3  7  o 8.1083  2.7153 -44.7427  28.574  -74.2157  39.774  -13.3076  41.076  6.9061  3.4020 9.3105  4.2329 -2.404398      5.430559 
1 1 1 15  3  8  o 10.241  4.8211 -29.5794  60.657  0.0000    0.0000  -29.5794  60.657  ?       ?      10.241  4.8211 ?              ?        
1 1 1 15  3  9  o 9.8734  3.0907 5.4801    29.828  26.560    40.694  -18.9940  43.848  10.943  4.5994 8.8036  4.1299 2.139707       6.181497 
1 1 1 15  4  0  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 15  4  1  o 31.311  2.3231 238.939   34.598  251.282   48.168  225.784   49.726  32.174  3.1396 30.447  3.4250 1.727455       4.646244 
1 1 1 15  4  2  o 19.613  3.4041 100.094   33.030  58.064    46.474  142.991   46.951  15.540  5.2653 23.686  4.3159 -8.146628      6.808114 
1 1 1 15  4  3  o 15.128  3.5962 52.473    32.428  81.983    45.972  23.250    45.748  17.701  5.1415 12.555  5.0295 5.146232       7.192433 
1 1 1 15  4  4  o 21.345  3.3153 117.817   33.961  78.499    46.367  163.322   49.882  17.218  5.2055 25.471  4.1069 -8.253292      6.630539 
1 1 1 15  4  5  o 14.684  3.5991 54.258    30.663  52.554    41.575  56.291    45.405  14.443  4.9782 14.925  5.1991 -0.4822416     7.198100 
1 1 1 15  4  6  o 10.434  3.1388 -8.4420   30.114  -50.1313  41.932  35.963    43.276  8.0025  3.8350 12.866  4.9701 -4.863099      6.277695 
1 1 1 15  4  7  o 11.415  3.3865 18.026    31.525  29.786    43.001  4.3605    46.354  12.090  4.8645 10.740  4.7129 1.350497       6.773095 
1 1 1 15  4  8  o 11.278  5.0944 4.0493    58.355  0.0000    0.0000  4.0493    58.355  ?       ?      11.278  5.0944 ?              ?        
1 1 1 15  4  9  o 7.0911  2.4406 -52.1485  26.907  -25.2789  37.134  -81.8479  39.041  7.8299  3.7118 6.3522  3.1699 1.477747       4.881153 
1 1 1 15  5  0  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 15  5  1  o 16.869  3.4575 72.696    29.910  88.058    41.536  56.150    43.107  18.479  4.7021 15.259  5.0704 3.220247       6.915071 
1 1 1 15  5  2  o 21.585  3.3075 121.171   33.942  84.525    48.649  155.926   47.378  18.045  5.3029 25.126  3.9543 -7.081171      6.614931 
1 1 1 15  5  3  o 21.488  3.4275 121.227   34.268  127.076   49.527  115.855   47.464  21.992  4.8529 20.985  4.8417 1.006392       6.855098 
1 1 1 15  5  4  o 22.675  3.2899 134.118   35.014  103.530   48.435  167.601   50.675  19.595  5.1252 25.755  4.1262 -6.160589      6.579714 
1 1 1 15  5  5  o 13.457  3.7435 35.869    34.841  32.081    55.224  38.374    44.906  13.578  5.4952 13.336  5.0851 0.2416544      7.487045 
1 1 1 15  5  6  o 11.226  3.4280 2.4682    35.339  -39.7093  56.709  29.245    45.185  10.021  4.6995 12.432  4.9919 -2.411063      6.856027 
1 1 1 15  5  7  o 11.501  3.3682 18.905    31.173  -2.7076   43.960  40.767    44.212  10.082  4.4981 12.921  5.0146 -2.838795      6.736399 
1 1 1 15  5  8  o 12.986  5.6436 36.259    65.082  0.0000    0.0000  36.259    65.082  ?       ?      12.986  5.6436 ?              ?        
1 1 1 15  5  9  o 6.9182  2.3906 -49.2632  26.069  -46.7226  35.979  -52.0709  37.824  6.8919  3.3616 6.9445  3.3999 -0.5261040E-01 4.781150 
1 1 1 15  6  0  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 15  6  1  f 10.217  3.0934 -27.1047  33.399  -171.3856 62.874  29.613    39.421  7.8619  3.9381 12.573  4.7716 -4.711249      6.186828 
1 1 1 15  6  2  o 8.8302  2.9042 -38.2293  30.086  -58.5947  42.856  -18.4393  42.247  8.0360  3.8579 9.6243  4.3422 -1.588335      5.808497 
1 1 1 15  6  3  o 13.508  3.2509 23.368    31.776  -43.7426  45.553  86.969    44.346  8.8888  4.1825 18.128  4.9780 -9.239113      6.501826 
1 1 1 15  6  4  o 25.279  3.6558 162.696   41.451  217.276   69.521  132.591   51.632  28.370  5.3349 22.188  4.9998 6.181257       7.311566 
1 1 1 15  6  5  o 11.033  3.4602 -9.0427   34.635  14.496    58.576  -21.6968  42.948  12.733  5.4413 9.3343  4.2759 3.398370       6.920341 
1 1 1 15  6  6  o 16.339  4.0296 55.685    38.172  135.553   69.432  21.088    45.697  20.836  6.3848 11.842  4.9176 8.994061       8.059111 
1 1 1 15  6  7  o 14.500  3.9308 59.456    40.258  9.0732    74.734  80.054    47.784  12.794  5.7734 16.206  5.3361 -3.412272      7.861679 
1 1 1 15  6  8  o 11.793  5.2592 18.600    60.024  0.0000    0.0000  18.600    60.024  ?       ?      11.793  5.2592 ?              ?        
1 1 1 15  6  9  o 7.1603  2.4807 -67.7100  27.844  -114.2541 37.307  -9.1775   41.836  5.4789  2.7790 8.8418  4.1101 -3.362902      4.961449 
1 1 1 15  7  0  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 15  7  1  o 15.654  3.4448 57.463    31.347  17.681    44.798  95.633    43.880  12.132  4.9350 19.177  4.8076 -7.045429      6.889694 
1 1 1 15  7  2  o 20.775  3.4021 113.351   33.158  97.640    46.809  129.176   46.978  19.243  5.0409 22.306  4.5702 -3.063255      6.804205 
1 1 1 15  7  3  o 12.736  3.5374 28.532    31.424  27.032    44.652  30.005    44.232  12.640  4.9996 12.831  5.0058 -0.1909161     7.074863 
1 1 1 15  7  4  o 21.564  3.3235 126.891   34.244  166.599   47.229  82.873    49.725  25.663  3.8594 17.465  5.4119 8.197989       6.647040 
1 1 1 15  7  5  o 8.7257  2.8366 -22.1176  27.225  -12.7784  37.313  -32.7486  39.811  9.0391  4.0793 8.4122  3.9428 0.6268740      5.673248 
1 1 1 15  7  6  o 13.291  3.4522 29.929    32.774  -16.9428  44.545  85.251    48.393  9.5456  4.3660 17.037  5.3487 -7.491458      6.904411 
1 1 1 15  7  7  o 9.9470  3.1393 -1.2374   30.427  7.0764    43.077  -9.5150   42.983  10.388  4.5512 9.5062  4.3250 0.8816299      6.278501 
1 1 1 15  7  8  o 7.8636  3.9153 -104.8758 58.157  0.0000    0.0000  -104.8758 58.157  ?       ?      7.8636  3.9153 ?              ?        
1 1 1 15  7  9  o 10.087  3.1357 16.955    29.314  3.4125    40.113  32.477    42.945  9.1877  4.1793 10.985  4.6760 -1.797793      6.271497 
1 1 1 15  8  0  o 15.462  5.6991 51.166    55.386  51.166    55.386  0.0000    0.0000  15.462  5.6991 ?       ?      ?              ?        
1 1 1 15  8  1  o 10.826  3.2142 -3.5788   30.132  -37.1993  42.530  30.307    42.697  8.7970  4.1076 12.855  4.9449 -4.057568      6.428377 
1 1 1 15  8  2  o 12.800  3.4808 28.691    30.382  13.923    41.814  45.207    44.219  11.465  4.7276 14.135  5.1101 -2.670234      6.961579 
1 1 1 15  8  3  o 13.683  3.5855 41.296    31.125  36.809    43.732  45.902    44.308  13.282  5.0293 14.083  5.1116 -0.8014460     7.170919 
1 1 1 15  8  4  o 15.170  3.6244 59.779    31.413  69.742    43.817  49.243    45.058  16.098  5.0942 14.243  5.1569 1.855375       7.248743 
1 1 1 15  8  5  o 11.232  3.2508 15.830    29.083  36.063    38.442  -11.2504  44.474  12.543  4.7233 9.9222  4.4679 2.620551       6.501673 
1 1 1 15  8  6  o 10.556  3.1992 4.5212    30.372  30.169    41.270  -25.7827  44.859  11.985  4.7855 9.1274  4.2473 2.857946       6.398495 
1 1 1 15  8  7  o 11.508  3.4213 24.798    31.756  20.806    43.092  29.543    46.979  11.109  4.7044 11.907  4.9688 -0.7980404     6.842573 
1 1 1 15  8  8  o ?       ?      -214.7256 65.107  0.0000    0.0000  -214.7256 65.107  ?       ?      ?       ?      ?              ?        
1 1 1 15  9  0  o 7.2051  3.5699 -104.1092 46.077  -104.1092 46.077  0.0000    0.0000  7.2051  3.5699 ?       ?      ?              ?        
1 1 1 15  9  1  o 14.484  3.0645 36.479    36.182  107.870   41.241  -202.1528 75.400  20.397  4.3715 8.5702  4.2958 11.82680       6.128990 
1 1 1 15  9  2  o 26.116  3.5884 169.446   44.688  169.446   44.688  0.0000    0.0000  26.116  3.5884 ?       ?      ?              ?        
1 1 1 15  9  3  o 13.537  5.0362 40.929    43.444  40.929    43.444  0.0000    0.0000  13.537  5.0362 ?       ?      ?              ?        
1 1 1 15  9  4  o 11.782  3.5566 -5.9065   33.706  -30.2246  40.386  49.915    61.188  8.6111  4.0147 14.952  5.8720 -6.341168      7.113246 
1 1 1 15  9  5  o 9.1752  4.0427 -68.3896  26.358  -2.4691   34.418  -161.8788 40.988  9.1752  4.0427 ?       ?      ?              ?        
1 1 1 15  9  6  o 8.3890  2.8283 -40.3898  30.784  -40.9834  40.137  -39.5418  47.973  7.9159  3.7823 8.8621  4.2062 -0.9462328     5.656690 
1 1 1 15  9  7  o 11.248  3.2951 19.723    31.379  52.222    42.982  -17.3674  45.917  13.250  4.9935 9.2458  4.3006 4.004658       6.590166 
1 1 1 15  9  8  f 7.3228  3.7000 -148.7216 62.252  0.0000    0.0000  -148.7216 62.252  ?       ?      7.3228  3.7000 ?              ?        
1 1 1 15  10 0  o 7.3410  3.6108 -88.1194  44.240  -88.1194  44.240  0.0000    0.0000  7.3410  3.6108 ?       ?      ?              ?        
1 1 1 15  10 1  o 11.510  3.2738 18.219    27.348  13.579    36.339  24.281    41.531  10.834  4.4303 12.186  4.8211 -1.351674      6.547516 
1 1 1 15  10 2  o 8.5531  2.7902 -26.6312  25.947  -35.8038  33.599  -13.0785  40.840  7.4991  3.5478 9.6070  4.3073 -2.107869      5.580336 
1 1 1 15  10 3  o 18.100  3.5642 89.883    31.854  87.663    43.686  92.403    46.546  17.893  4.9521 18.308  5.1275 -0.4153633     7.128461 
1 1 1 15  10 4  o 10.250  3.1491 0.2592    28.717  -11.3853  38.713  14.505    42.819  9.2530  4.1673 11.248  4.7223 -1.994921      6.298139 
1 1 1 15  10 5  o 12.688  3.4736 35.559    29.974  22.747    39.743  52.461    45.649  11.357  4.6374 14.018  5.1728 -2.661189      6.947150 
1 1 1 15  10 6  o 10.967  3.2987 7.4444    31.892  -25.3759  43.477  45.679    46.926  8.8222  4.1302 13.112  5.1446 -4.290167      6.597405 
1 1 1 15  10 7  o 10.0000 3.1538 5.8537    30.541  -3.0934   41.819  16.079    44.707  9.3837  4.2680 10.616  4.6443 -1.232722      6.307629 
1 1 1 15  10 8  o 7.7069  3.8786 -127.0064 64.671  0.0000    0.0000  -127.0064 64.671  ?       ?      7.7069  3.8786 ?              ?        
1 1 1 15  11 0  o 5.7499  2.9104 -134.3433 39.561  -134.3433 39.561  0.0000    0.0000  5.7499  2.9104 ?       ?      ?              ?        
1 1 1 15  11 1  o 9.0458  2.8670 -11.4721  25.202  -6.1579   32.269  -19.7812  40.351  8.8772  3.9128 9.2145  4.1916 -0.3372927     5.734033 
1 1 1 15  11 2  o 12.620  3.4158 30.851    29.143  17.179    40.304  45.832    42.190  11.383  4.6616 13.856  4.9942 -2.472340      6.831681 
1 1 1 15  11 3  o 18.956  3.3540 102.011   30.980  125.713   41.413  71.894    46.683  21.730  4.1480 16.183  5.2717 5.546719       6.707954 
1 1 1 15  11 4  o 9.0654  2.9192 -15.3338  27.405  -20.6296  36.072  -8.1046   42.145  8.3803  3.8678 9.7506  4.3734 -1.370343      5.838370 
1 1 1 15  11 5  o 7.3899  2.5254 -46.0055  26.065  -44.2079  33.137  -48.9224  42.212  6.8819  3.3260 7.8979  3.8012 -1.016067      5.050879 
1 1 1 15  11 6  o 9.3969  3.0086 -4.5656   29.010  3.8934    37.889  -16.5499  45.098  9.5594  4.2252 9.2345  4.2841 0.3249273      6.017127 
1 1 1 15  11 7  o 7.6170  2.5656 -31.7108  26.398  -10.7292  34.925  -59.6717  40.318  8.2086  3.7947 7.0254  3.4539 1.183288       5.131145 
1 1 1 15  12 0  o 12.885  3.7501 20.457    37.687  37.728    47.270  -9.6753   62.435  13.625  5.2120 12.145  5.3933 1.479621       7.500187 
1 1 1 15  12 1  o 10.672  3.1049 12.541    25.663  21.195    36.064  3.6626    36.527  11.304  4.4861 10.039  4.2938 1.264637       6.209834 
1 1 1 15  12 2  o 14.959  3.4754 55.687    30.068  29.495    41.129  85.755    44.067  12.302  4.8194 17.615  5.0087 -5.312895      6.950817 
1 1 1 15  12 3  o 10.579  3.1685 8.9054    28.156  21.821    38.377  -6.1511   41.436  11.333  4.5830 9.8249  4.3765 1.507969       6.336961 
1 1 1 15  12 4  o 9.1088  2.9234 -15.7479  27.291  -30.3410  35.573  5.1277    42.547  7.8046  3.6795 10.413  4.5437 -2.608399      5.846704 
1 1 1 15  12 5  o 9.2723  2.9655 -6.5019   27.934  -8.3821   37.761  -4.2294   41.514  8.9686  4.0702 9.5759  4.3139 -0.6072655     5.930915 
1 1 1 15  12 6  o 11.880  3.3561 37.919    28.925  45.417    40.247  29.909    41.600  12.447  4.7973 11.314  4.6947 1.132310       6.712234 
1 1 1 15  12 7  o 7.8548  2.6694 -36.0989  27.835  -56.4611  35.584  -3.9950   44.681  6.4856  3.1993 9.2241  4.2739 -2.738528      5.338702 
1 1 1 15  13 0  o 18.562  4.1108 93.868    40.099  85.768    52.780  104.925   61.668  17.745  5.5883 19.380  6.0304 -1.634665      8.221595 
1 1 1 15  13 1  o 9.1408  2.7919 -17.4432  25.213  24.193    35.162  -61.5060  36.172  11.394  4.4581 6.8878  3.3620 4.506044       5.583707 
1 1 1 15  13 2  o 7.5884  2.5579 -41.1138  25.671  -48.6590  35.905  -33.2231  36.718  7.2323  3.4871 7.9444  3.7432 -0.7120857     5.115845 
1 1 1 15  13 3  o 12.480  3.3419 31.210    28.973  4.2883    39.767  61.668    42.298  10.140  4.4092 14.821  5.0231 -4.680229      6.683798 
1 1 1 15  13 4  o 7.5786  2.5552 -40.7724  26.358  -18.1556  34.730  -71.4987  40.480  8.1720  3.7799 6.9852  3.4393 1.186749       5.110435 
1 1 1 15  13 5  o 11.207  3.2925 26.041    29.278  35.153    40.138  15.679    42.801  11.793  4.7157 10.621  4.5962 1.172338       6.585040 
1 1 1 15  13 6  o 12.869  3.4385 53.885    28.867  50.178    40.011  57.908    41.690  12.548  4.7963 13.190  4.9282 -0.6419563     6.876936 
1 1 1 15  14 0  o 8.6756  2.8786 -38.9791  29.527  -17.9321  46.166  -53.5499  38.412  9.8916  4.4934 7.4596  3.5993 2.431992       5.757170 
1 1 1 15  14 1  o 10.556  3.1330 11.276    26.742  17.225    37.742  5.2779    37.897  10.966  4.5032 10.145  4.3572 0.8212547      6.266060 
1 1 1 15  14 2  o 15.950  3.3712 70.972    28.844  45.237    40.256  98.125    41.349  13.294  4.8650 18.607  4.6682 -5.312920      6.742383 
1 1 1 15  14 3  o 8.2396  2.7217 -36.9077  26.675  -65.7000  35.121  2.3452    41.008  6.4698  3.1890 10.009  4.4113 -3.539577      5.443304 
1 1 1 15  14 4  o 12.607  3.4115 39.439    29.627  16.962    40.050  66.605    44.030  10.590  4.5119 14.623  5.1183 -4.033172      6.823049 
1 1 1 15  14 5  o 10.618  3.2133 16.463    29.460  -4.0828   39.438  42.399    44.311  9.0566  4.1291 12.179  4.9247 -3.122043      6.426661 
1 1 1 15  14 6  o 13.928  3.5879 69.946    31.479  49.129    42.402  95.509    46.986  12.098  4.8435 15.758  5.2944 -3.660280      7.175705 
1 1 1 15  15 0  o 11.342  3.2150 -9.3818   30.246  63.722    48.109  -57.1654  38.895  15.331  5.3510 7.3527  3.5655 7.978323       6.430078 
1 1 1 15  15 1  o 11.925  3.3170 28.646    27.886  17.748    38.375  40.839    40.593  10.930  4.5199 12.920  4.8559 -1.990149      6.633979 
1 1 1 15  15 2  o 14.242  3.4738 57.584    29.044  69.183    40.536  45.349    41.634  15.353  4.9042 13.130  4.9211 2.223069       6.947529 
1 1 1 15  15 3  f 11.129  3.2037 18.112    27.871  -6.9949   36.976  51.143    42.411  8.9202  4.0399 13.338  4.9732 -4.417830      6.407312 
1 1 1 15  15 4  o 12.343  3.4379 43.342    29.683  37.576    40.334  50.155    43.842  11.815  4.7263 12.871  4.9940 -1.055265      6.875894 
1 1 1 15  15 5  o 8.6423  2.7769 -10.7040  27.010  21.305    36.054  -51.6426  40.774  10.061  4.2835 7.2234  3.5351 2.837760       5.553873 
1 1 1 15  16 0  o 11.167  3.3426 9.8247    30.294  35.819    49.144  -6.1074   38.474  12.944  5.2031 9.3906  4.1976 3.553146       6.685157 
1 1 1 15  16 1  o 11.176  3.1291 18.866    27.133  49.931    37.912  -13.7557  38.850  13.429  4.7454 8.9235  4.0800 4.505219       6.258181 
1 1 1 15  16 2  o 8.0986  2.6692 -26.8587  25.625  -48.9903  35.049  -1.4409   37.561  6.9039  3.3563 9.2933  4.1512 -2.389389      5.338302 
1 1 1 15  16 3  o 8.7703  2.8347 -11.2316  27.373  8.0064    36.242  -36.7831  41.767  9.5340  4.1759 8.0065  3.8345 1.527460       5.669324 
1 1 1 15  16 4  f 9.5019  2.9171 1.4027    27.681  38.653    36.904  -46.5162  41.856  11.481  4.5438 7.5227  3.6596 3.958488       5.834290 
1 1 1 15  17 0  o 9.4589  3.0823 -15.0594  31.429  -38.5695  54.889  -3.5918   38.335  9.5517  4.5235 9.3661  4.1881 0.1856489      6.164597 
1 1 1 15  17 1  o 8.5740  2.7905 -14.8995  26.408  -23.9650  37.126  -5.6150   37.571  8.1057  3.8018 9.0423  4.0859 -0.9365950     5.581001 
1 1 1 15  17 2  o 11.462  3.2616 31.786    28.301  47.868    38.435  12.740    41.827  12.664  4.7319 10.260  4.4903 2.404037       6.523275 
1 1 1 15  17 3  f 9.0141  2.8633 -3.0913   27.169  22.087    36.397  -34.7775  40.831  10.222  4.3259 7.8058  3.7522 2.416668       5.726501 
1 1 1 15  18 0  o 10.095  3.1952 3.1600    30.589  7.0143    50.595  0.9395    38.402  10.758  4.8108 9.4322  4.2065 1.325555       6.390485 
1 1 1 15  18 1  o 11.063  3.2393 25.230    28.156  9.6300    37.593  45.162    42.494  9.6994  4.2506 12.426  4.8891 -2.726707      6.478505 
1 1 1 15  18 2  o 9.7083  3.0354 11.569    27.529  9.6270    36.960  13.989    41.258  9.4316  4.1707 9.9850  4.4114 -0.5533476     6.070892 
1 1 1 15  19 0  o 8.8127  2.8301 -10.5810  27.134  17.772    37.949  -40.2393  38.813  10.150  4.3598 7.4752  3.6096 2.674986       5.660120 
1 1 1 15  19 1  o 8.8082  2.8490 -2.3432   26.912  4.7503    35.768  -11.5986  40.857  8.9904  4.0309 8.6261  4.0271 0.3643703      5.697907 
1 1 1 15  20 0  o 8.8063  2.8141 -1.8860   25.981  -24.5882  36.219  22.178    37.289  7.5653  3.6088 10.047  4.3188 -2.481921      5.628109 
1 1 1 16  0  0  f 27.019  4.4283 201.423   49.009  177.691   63.279  236.997   77.475  24.907  6.1547 29.130  6.3687 -0.000000      0.000000 
1 1 1 16  0  1  f 6.3621  3.1322 -37.9996  33.031  -21.3123  39.747  -75.2475  59.383  6.2992  4.2929 6.4250  4.5621 -0.000000      0.000000 
1 1 1 16  0  2  o 10.862  4.3482 37.986    38.036  61.001    47.592  -2.7033   63.281  12.722  6.3870 9.0022  5.9019 -0.000000      0.000000 
1 1 1 16  0  3  o 7.9923  3.7578 -9.0995   38.095  -5.8171   50.362  -13.4897  58.243  7.8594  5.1908 8.1252  5.4351 -0.000000      0.000000 
1 1 1 16  0  4  o 15.762  4.3401 79.323    43.937  163.772   61.904  -6.4056   62.371  22.922  6.5355 8.6014  5.7125 -0.000000      0.000000 
1 1 1 16  0  5  o 9.3102  4.1683 -15.0666  44.088  -81.8925  59.701  65.088    65.384  6.1275  4.3890 12.493  7.0878 -0.000000      0.000000 
1 1 1 16  0  6  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 16  0  7  o 8.3168  3.9339 2.9259    43.385  -12.4015  66.751  14.137    57.088  8.0506  5.5068 8.5829  5.6194 -0.000000      0.000000 
1 1 1 16  1  0  o 20.866  3.2622 113.312   31.616  121.457   44.719  105.171   44.706  21.670  4.4757 20.062  4.7473 1.608759       6.524470 
1 1 1 16  1  1  o 13.333  3.3900 40.084    27.489  41.576    38.818  38.583    38.934  13.469  4.7972 13.197  4.7913 0.2718058      6.780087 
1 1 1 16  1  2  o 15.283  3.5000 60.285    29.148  57.629    41.523  62.866    40.926  15.031  4.9754 15.536  4.9240 -0.5056763     7.000028 
1 1 1 16  1  3  o 8.8984  2.8839 -23.0303  27.945  -36.2300  39.840  -10.2452  39.209  8.3197  3.9137 9.4771  4.2368 -1.157388      5.767755 
1 1 1 16  1  4  o 10.510  3.1669 4.8594    28.639  23.660    40.655  -13.6604  40.350  11.694  4.7212 9.3257  4.2222 2.368298       6.333812 
1 1 1 16  1  5  o 8.1258  2.7313 -39.2788  28.829  -43.5891  40.574  -34.8841  40.969  7.9376  3.7956 8.3140  3.9285 -0.3763280     5.462565 
1 1 1 16  1  6  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 16  1  7  f 13.142  3.5502 54.445    31.432  65.749    43.473  42.061    45.501  14.073  5.0698 12.211  4.9713 1.861290       7.100477 
1 1 1 16  2  0  o 24.379  2.9004 150.033   32.879  136.316   46.313  163.972   46.685  23.012  4.3805 25.747  3.8026 -2.734745      5.800712 
1 1 1 16  2  1  o 7.2354  2.4447 -42.7099  23.718  -40.7668  33.111  -44.7579  33.992  7.2469  3.4551 7.2240  3.4596 0.2284145E-01  4.889390 
1 1 1 16  2  2  o 14.730  3.2420 50.906    27.817  15.623    38.507  89.411    40.227  11.148  4.5598 18.312  4.6099 -7.164688      6.484042 
1 1 1 16  2  3  o 12.847  3.4027 35.420    28.693  21.097    40.890  49.314    40.273  11.673  4.7270 14.022  4.8958 -2.348946      6.805391 
1 1 1 16  2  4  o 8.0573  2.6858 -35.3057  26.965  -24.2663  37.412  -47.2408  38.901  8.4273  3.9069 7.6874  3.6866 0.7399707      5.371669 
1 1 1 16  2  5  o 11.115  3.3014 12.136    31.111  37.438    42.991  -15.6833  45.078  12.642  4.9342 9.5871  4.3876 3.054861       6.602797 
1 1 1 16  2  6  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 16  2  7  o 9.7200  3.0934 2.2092    30.555  16.432    42.028  -13.7373  44.502  10.371  4.5208 9.0693  4.2236 1.301516       6.186826 
1 1 1 16  3  0  f 16.937  3.4872 74.798    30.114  85.208    41.672  63.421    43.566  18.038  4.7713 15.836  5.0869 2.201499       6.974329 
1 1 1 16  3  1  o 15.697  2.9671 62.944    26.547  108.170   36.113  9.7671    39.159  20.538  3.8284 10.857  4.5341 9.680414       5.934152 
1 1 1 16  3  2  o 10.254  3.0889 4.7788    26.530  6.6339    36.519  2.7057    38.605  10.264  4.3377 10.244  4.3987 0.1967716E-01  6.177715 
1 1 1 16  3  3  o 9.7738  3.0329 -4.0892   27.432  6.5572    37.801  -15.9327  39.870  10.311  4.3880 9.2364  4.1881 1.074777       6.065800 
1 1 1 16  3  4  o 9.8210  3.0198 -8.0601   28.095  -39.4371  39.665  23.531    39.800  8.0670  3.8276 11.575  4.6720 -3.508131      6.039690 
1 1 1 16  3  5  o 8.8894  2.9246 -27.7112  30.327  -45.0089  42.165  -9.1742   43.650  8.0571  3.8571 9.7216  4.3974 -1.664555      5.849284 
1 1 1 16  3  6  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 16  3  7  o 9.2077  2.9845 -4.6667   29.555  -3.2945   43.662  -5.8272   40.153  9.4180  4.3131 8.9974  4.1263 0.4206467      5.969022 
1 1 1 16  4  0  o 25.790  2.6412 165.060   32.409  171.647   45.031  157.983   46.681  26.363  3.5821 25.216  3.8822 1.147133       5.282330 
1 1 1 16  4  1  o 13.633  3.3829 43.844    27.219  40.686    37.843  47.229    39.179  13.282  4.7359 13.984  4.8319 -0.7020388     6.765787 
1 1 1 16  4  2  o 9.2895  2.9240 -17.7713  27.511  10.348    38.377  -47.4973  39.459  10.716  4.4829 7.8633  3.7553 2.852404       5.847986 
1 1 1 16  4  3  o 11.439  3.2851 14.317    29.313  40.132    42.152  -9.8598   40.792  13.229  4.9530 9.6491  4.3170 3.580051       6.570258 
1 1 1 16  4  4  o 8.2845  2.7529 -32.7500  27.639  -39.6519  37.613  -24.6485  40.751  7.7692  3.6981 8.7999  4.0789 -1.030726      5.505749 
1 1 1 16  4  5  f 7.7917  2.6452 -49.8789  29.025  -26.7574  39.845  -76.0182  42.366  8.4552  3.9570 7.1282  3.5114 1.327075       5.290345 
1 1 1 16  4  6  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 16  4  7  o 9.6367  3.0951 -2.0296   31.723  21.658    44.778  -25.8967  44.948  10.718  4.6695 8.5554  4.0638 2.162509       6.190158 
1 1 1 16  5  0  o 18.790  3.2255 93.630    29.119  68.312    41.798  117.506   40.590  16.231  4.9503 21.349  4.1366 -5.117664      6.451062 
1 1 1 16  5  1  f 12.705  3.2425 32.748    26.382  11.423    36.679  55.603    37.973  10.662  4.4148 14.748  4.7503 -4.086752      6.485066 
1 1 1 16  5  2  o 16.526  3.4632 72.528    30.594  44.863    43.316  100.068   43.218  13.821  5.0483 19.231  4.7425 -5.410140      6.926496 
1 1 1 16  5  3  o 7.6437  2.5861 -52.2478  27.455  -83.0870  39.867  -24.4263  37.866  6.7664  3.3468 8.5210  3.9433 -1.754567      5.172162 
1 1 1 16  5  4  o 11.575  3.0677 2.3449    29.020  -60.8658  40.233  70.899    41.899  7.3644  3.5838 15.785  4.9800 -8.420290      6.135468 
1 1 1 16  5  5  o 10.339  3.3181 -11.0314  34.510  13.723    55.755  -26.4039  43.937  11.780  5.1691 8.8991  4.1617 2.880736       6.636200 
1 1 1 16  5  6  o 17.041  6.8841 120.040   86.497  0.0000    0.0000  120.040   86.497  ?       ?      17.041  6.8841 ?              ?        
1 1 1 16  5  7  o 8.0276  2.7291 -35.0132  30.603  -40.1192  43.876  -30.1758  42.706  7.9196  3.8274 8.1356  3.8913 -0.2160206     5.458120 
1 1 1 16  6  0  o 9.7961  3.1264 -12.3008  29.073  -67.6518  61.007  3.9624    33.069  9.8849  4.7065 9.7073  4.1166 0.1775608      6.252749 
1 1 1 16  6  1  o 10.616  3.1030 9.5570    26.023  -4.1617   36.214  24.203    37.419  9.5196  4.1719 11.713  4.5945 -2.193544      6.205964 
1 1 1 16  6  2  o 8.6540  2.8439 -29.0519  28.329  -24.2563  39.197  -34.2961  40.990  8.7580  4.0386 8.5500  4.0052 0.2079210      5.687871 
1 1 1 16  6  3  o 8.7949  2.8615 -22.9776  27.811  -35.1004  39.085  -10.5449  39.581  8.1879  3.8592 9.4019  4.2260 -1.213981      5.723022 
1 1 1 16  6  4  o 11.204  3.3255 14.281    30.520  -2.4534   42.019  32.968    44.404  9.9673  4.4253 12.441  4.9651 -2.474152      6.650996 
1 1 1 16  6  5  o 8.9104  2.9641 -41.7013  34.813  -126.9756 60.863  -0.2362   42.441  7.9140  3.9507 9.9068  4.4199 -1.992769      5.928197 
1 1 1 16  6  6  o 7.5939  3.8385 -170.9814 67.396  0.0000    0.0000  -170.9814 67.396  ?       ?      7.5939  3.8385 ?              ?        
1 1 1 16  6  7  o 10.813  3.5497 10.021    36.293  46.015    78.096  0.1054    40.988  12.478  5.7343 9.1484  4.1857 3.329591       7.099468 
1 1 1 16  7  0  o 19.707  3.0311 98.436    28.499  137.387   42.711  67.175    38.263  23.422  3.8241 15.992  4.7038 7.430808       6.062153 
1 1 1 16  7  1  o 18.273  3.3299 89.271    29.242  77.800    39.879  102.611   43.007  17.012  4.7396 19.535  4.6787 -2.522692      6.659875 
1 1 1 16  7  2  o 8.7747  2.8506 -21.5171  27.263  -20.8096  38.084  -22.2609  39.047  8.7469  4.0140 8.8025  4.0487 -0.5562305E-01 5.701258 
1 1 1 16  7  3  o 15.135  3.5398 60.286    30.628  37.777    41.443  87.377    45.464  12.805  4.8845 17.465  5.1246 -4.660398      7.079569 
1 1 1 16  7  4  o 9.1849  2.9681 -14.2535  28.921  -13.4829  39.077  -15.1869  43.005  9.0057  4.1076 9.3641  4.2855 -0.3583918     5.936155 
1 1 1 16  7  5  o 7.6379  2.5972 -57.3637  28.977  -12.9127  40.067  -106.1099 41.958  8.9538  4.1120 6.3221  3.1739 2.631655       5.194401 
1 1 1 16  7  6  o ?       ?      -222.2643 66.034  0.0000    0.0000  -222.2643 66.034  ?       ?      ?       ?      ?              ?        
1 1 1 16  7  7  o 9.0597  2.9798 -4.5788   31.170  -5.9272   44.913  -3.3259   43.293  9.0638  4.2284 9.0555  4.1998 0.8301735E-02  5.959666 
1 1 1 16  8  0  o 16.461  3.3459 72.544    27.971  59.731    41.209  83.490    38.088  15.206  4.9529 17.716  4.4999 -2.510583      6.691814 
1 1 1 16  8  1  o 8.7827  2.8299 -24.2880  27.244  0.0487    37.066  -52.8852  40.180  9.8248  4.2644 7.7406  3.7212 2.084262       5.659740 
1 1 1 16  8  2  o 9.0927  2.9317 -18.8283  28.151  -28.7327  38.465  -7.4060   41.308  8.3910  3.9141 9.7944  4.3658 -1.403425      5.863476 
1 1 1 16  8  3  o 14.673  3.5264 58.555    31.207  82.106    42.404  30.727    46.093  16.894  4.9469 12.451  5.0270 4.442583       7.052859 
1 1 1 16  8  4  o 10.213  3.0913 0.2614    29.565  34.716    39.570  -43.2794  44.482  12.094  4.7301 8.3322  3.9814 3.762065       6.182650 
1 1 1 16  8  5  o 7.2041  2.4983 -62.8549  29.154  -62.6948  39.830  -63.0396  42.789  7.0376  3.4544 7.3707  3.6102 -0.3330398     4.996618 
1 1 1 16  8  6  o 8.9052  4.3600 -62.5271  62.223  0.0000    0.0000  -62.5271  62.223  ?       ?      8.9052  4.3600 ?              ?        
1 1 1 16  9  0  o 12.378  3.0113 22.045    27.226  72.029    36.976  -37.1442  40.237  16.399  4.5621 8.3575  3.9320 8.041852       6.022690 
1 1 1 16  9  1  o 9.2562  2.9644 -17.9095  28.617  -1.5411   40.179  -34.7625  40.769  10.044  4.3981 8.4686  3.9758 1.575052       5.928768 
1 1 1 16  9  2  o 11.483  3.4539 12.993    33.439  28.251    41.294  -16.0718  56.992  12.042  4.7937 10.923  4.9737 1.119226       6.907752 
1 1 1 16  9  3  o 13.883  3.9263 31.625    36.108  9.5085    42.228  91.778    69.641  10.638  4.5845 17.128  6.3754 -6.490041      7.852636 
1 1 1 16  9  4  o 9.8172  3.0585 -14.3060  33.105  31.882    38.844  -136.8880 63.282  11.695  4.6513 7.9390  3.9729 3.756344       6.117075 
1 1 1 16  9  5  o 8.4535  2.9005 -47.8088  33.172  -56.7692  40.534  -29.6387  57.721  7.2271  3.5343 9.6798  4.6000 -2.452739      5.800948 
1 1 1 16  9  6  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 16  10 0  o 15.974  3.4928 67.734    29.555  53.111    40.027  85.262    43.824  14.353  4.8863 17.594  4.9922 -3.240307      6.985598 
1 1 1 16  10 1  o 10.007  3.0721 0.9511    27.573  12.324    37.363  -12.6507  40.860  10.569  4.4225 9.4455  4.2651 1.123158       6.144121 
1 1 1 16  10 2  o 11.732  3.2915 18.812    29.165  -9.8974   39.276  54.101    43.544  9.2928  4.1903 14.172  5.0773 -4.878726      6.583100 
1 1 1 16  10 3  o 12.563  3.4760 38.470    30.395  44.850    40.954  30.645    45.353  13.008  4.8797 12.119  4.9517 0.8889904      6.952069 
1 1 1 16  10 4  o 10.972  3.3151 14.420    31.053  -5.9242   41.053  41.628    47.476  9.3327  4.2386 12.611  5.0983 -3.278620      6.630126 
1 1 1 16  10 5  o 7.2310  2.5285 -76.0399  32.449  -51.3446  41.977  -112.7081 51.151  7.4636  3.6383 6.9984  3.5121 0.4651752      5.056946 
1 1 1 16  11 0  o 20.954  3.2141 120.759   31.767  141.196   43.248  96.812    46.816  23.388  3.8778 18.519  5.1268 4.869535       6.428145 
1 1 1 16  11 1  o 14.776  3.1281 47.412    29.530  -11.0031  40.565  113.267   43.071  9.4206  4.2522 20.131  4.5889 -10.71005      6.256142 
1 1 1 16  11 2  o 9.0119  2.9020 -13.0152  26.934  -18.6137  35.011  -4.8980   42.158  8.2459  3.8075 9.7779  4.3806 -1.531993      5.804017 
1 1 1 16  11 3  o 10.109  3.1111 8.2291    28.275  18.529    36.326  -7.6008   45.036  10.486  4.3720 9.7317  4.4274 0.7543039      6.222245 
1 1 1 16  11 4  o 8.3819  2.7923 -28.1698  28.376  -46.2943  37.122  -2.6932   44.011  7.1479  3.4701 9.6159  4.3755 -2.468023      5.584519 
1 1 1 16  11 5  o 8.1127  2.7981 -44.3449  32.408  -48.3728  39.674  -36.2688  56.179  7.2075  3.5187 9.0179  4.3515 -1.810354      5.596177 
1 1 1 16  12 0  f 12.129  3.3489 30.497    28.324  40.442    39.621  20.104    40.504  12.913  4.8084 11.344  4.6625 1.568495       6.697722 
1 1 1 16  12 1  o 13.520  3.4260 47.975    28.750  64.242    40.533  31.505    40.785  14.979  4.9137 12.060  4.7756 2.919196       6.852065 
1 1 1 16  12 2  o 15.877  3.5408 76.263    29.826  72.263    40.021  81.260    44.729  15.509  4.8633 16.245  5.1476 -0.7357607     7.081622 
1 1 1 16  12 3  f 9.3718  2.9715 -13.7025  28.159  -43.1746  36.692  28.531    43.923  7.2494  3.5027 11.494  4.8012 -4.244812      5.943091 
1 1 1 16  12 4  o 9.7918  3.0392 -1.7194   28.701  -35.6201  38.110  42.702    43.624  7.5294  3.6208 12.054  4.8822 -4.524863      6.078315 
1 1 1 16  13 0  o 17.167  3.3702 84.451    28.918  67.261    39.765  103.747   42.131  15.309  4.8538 19.025  4.6770 -3.715787      6.740483 
1 1 1 16  13 1  o 11.271  3.1535 21.997    26.591  49.413    38.653  -2.6358   36.638  13.315  4.7823 9.2260  4.1121 4.089231       6.307080 
1 1 1 16  13 2  o 10.331  3.0788 9.4693    27.718  -20.7502  39.136  39.886    39.263  8.4472  3.9429 12.215  4.7298 -3.767383      6.157682 
1 1 1 16  13 3  o 10.069  3.1345 11.401    28.940  6.6744    38.376  17.634    44.067  9.5494  4.2350 10.589  4.6223 -1.039859      6.269005 
1 1 1 16  13 4  o 7.8928  2.6753 -31.3053  28.575  -45.1479  38.333  -13.9917  42.870  7.1241  3.4737 8.6615  4.0697 -1.537333      5.350666 
1 1 1 16  14 0  o 11.070  3.2582 20.813    28.505  24.629    40.177  16.945    40.448  11.327  4.6481 10.812  4.5671 0.5148067      6.516400 
1 1 1 16  14 1  o 9.1629  2.8877 -1.0636   25.709  6.9018    35.811  -9.5357   36.932  9.5759  4.1737 8.7500  3.9918 0.8259716      5.775339 
1 1 1 16  14 2  o 17.559  3.4674 100.035   30.101  96.480    41.256  104.081   44.017  17.300  4.8210 17.819  4.9849 -0.5183239     6.934783 
1 1 1 16  14 3  o 9.5647  3.0223 4.8750    27.711  -10.1774  35.681  27.752    43.988  8.2337  3.8165 10.896  4.6873 -2.661941      6.044577 
1 1 1 16  15 0  o 13.137  3.2363 44.435    27.976  7.2414    39.191  83.077    39.947  9.8977  4.3387 16.376  4.8032 -6.478190      6.472636 
1 1 1 16  15 1  o 11.287  3.2942 30.305    28.752  32.423    39.388  27.890    42.066  11.385  4.6291 11.190  4.6883 0.1957951      6.588487 
1 1 1 16  15 2  o 9.8089  3.0573 7.8566    28.139  -11.7198  37.410  33.364    42.702  8.3615  3.8868 11.256  4.7203 -2.894749      6.114593 
1 1 1 16  16 0  o 9.3452  2.9460 3.4291    26.725  9.9552    36.190  -4.3986   39.635  9.5945  4.1884 9.0959  4.1441 0.4985571      5.892030 
1 1 1 16  16 1  o 10.460  3.1271 21.419    28.373  42.207    37.733  -5.6293   43.040  11.785  4.6163 9.1359  4.2195 2.649112       6.254129 
1 1 1 16  17 0  o 11.294  3.2924 34.875    28.729  24.662    39.055  46.917    42.409  10.460  4.4558 12.128  4.8481 -1.668427      6.584743 
1 1 1 17  0  0  o 12.147  4.6802 41.907    41.887  2.2225    54.870  97.337    64.847  8.5513  5.5672 15.743  7.5249 -0.000000      0.000000 
1 1 1 17  0  1  f 11.698  4.7633 51.436    43.017  59.516    57.381  41.067    65.001  12.272  6.7606 11.124  6.7119 -0.000000      0.000000 
1 1 1 17  0  2  o 9.6872  4.2082 7.5675    40.585  -37.9086  54.231  65.461    61.189  6.8101  4.7327 12.564  6.9597 -0.000000      0.000000 
1 1 1 17  0  3  o 5.6453  4.1032 -116.6570 62.193  0.0000    0.0000  -116.6570 62.193  5.6453  4.1032 5.6453  4.1032 -0.000000      0.000000 
1 1 1 17  0  4  o 7.8115  5.2937 -9.9514   58.736  -9.9514   58.736  0.0000    0.0000  7.8115  5.2937 7.8115  5.2937 -0.000000      0.000000 
1 1 1 17  0  5  o 7.8763  3.7503 -15.7537  43.021  34.747    58.606  -74.7682  63.354  9.5253  6.0230 6.2273  4.4701 -0.000000      0.000000 
1 1 1 17  1  0  o 17.642  3.5055 85.808    30.850  95.111    43.451  76.351    43.808  18.599  4.8494 16.685  5.0633 1.914053       7.010946 
1 1 1 17  1  1  o 8.6184  2.8285 -28.2705  28.172  -12.8894  39.652  -43.9496  40.034  9.2764  4.1940 7.9603  3.7963 1.316082       5.657014 
1 1 1 17  1  2  o 14.616  3.6148 59.407    31.092  63.442    44.032  55.395    43.910  14.980  5.1249 14.252  5.0994 0.7278481      7.229657 
1 1 1 17  1  3  o 10.133  3.4015 -42.2390  44.511  -30.0968  62.879  -54.4353  63.019  10.497  4.9312 9.7684  4.6866 0.7288561      6.803019 
1 1 1 17  1  4  o 8.3459  2.8816 -67.3883  37.530  -49.0254  54.360  -84.1127  51.879  8.9115  4.2952 7.7802  3.8426 1.131300       5.763203 
1 1 1 17  1  5  o 7.9770  2.7132 -36.5609  30.346  -43.7458  43.075  -29.4818  42.757  7.7566  3.7592 8.1975  3.9133 -0.4409380     5.426333 
1 1 1 17  2  0  o 9.0394  2.8904 -20.2421  27.477  -43.5936  38.725  3.4359    38.995  7.8539  3.7423 10.225  4.4060 -2.371022      5.780778 
1 1 1 17  2  1  o 12.232  3.3108 22.972    29.932  -14.6816  42.145  61.297    42.519  9.4712  4.2989 14.993  5.0365 -5.522078      6.621642 
1 1 1 17  2  2  o 11.382  3.3421 20.392    29.843  19.752    42.510  21.014    41.906  11.363  4.7329 11.402  4.7199 -0.3836155E-01 6.684152 
1 1 1 17  2  3  o 9.6856  3.2937 -58.1887  44.827  -41.5897  61.729  -76.7089  65.203  10.014  4.7584 9.3569  4.5554 0.6574507      6.587390 
1 1 1 17  2  4  o 10.072  3.2922 -15.7968  34.316  -34.7555  41.669  24.158    60.491  8.1087  3.8687 12.034  5.3280 -3.925732      6.584455 
1 1 1 17  2  5  o 8.8664  2.9007 -15.6669  29.912  -45.9165  42.070  15.259    42.538  7.5727  3.6804 10.160  4.4846 -2.587477      5.801450 
1 1 1 17  3  0  o 8.9666  2.8476 -24.9280  27.182  -61.2980  38.215  12.316    38.671  7.1653  3.4882 10.768  4.5020 -3.602602      5.695236 
1 1 1 17  3  1  o 8.5674  2.8174 -26.3494  27.832  -21.9687  37.849  -31.5065  41.067  8.5747  3.9591 8.5602  4.0097 0.1446533E-01  5.634890 
1 1 1 17  3  2  o 12.369  3.3567 32.556    29.282  56.599    41.053  7.6559    41.777  14.245  4.9447 10.493  4.5408 3.752476       6.713347 
1 1 1 17  3  3  o 10.533  3.4940 -31.9037  44.964  -62.1855  63.376  -1.2109   63.804  9.5325  4.6052 11.533  5.2557 -2.000354      6.987903 
1 1 1 17  3  4  o 10.573  3.3754 -14.8429  34.778  -48.5460  42.551  52.981    60.362  7.7191  3.7399 13.428  5.6203 -5.708470      6.750855 
1 1 1 17  3  5  o 8.0212  2.7190 -32.3590  29.831  -41.8100  41.403  -22.1562  43.019  7.6048  3.6856 8.4375  3.9984 -0.8326936     5.437930 
1 1 1 17  4  0  o 12.927  3.3823 37.239    28.460  54.914    40.233  19.535    40.265  14.443  4.8990 11.412  4.6646 3.030704       6.764517 
1 1 1 17  4  1  o 9.9611  3.0967 -0.8025   28.507  6.1807    38.488  -9.2891   42.430  10.193  4.3847 9.7296  4.3742 0.4629135      6.193474 
1 1 1 17  4  2  o 8.7147  2.8208 -24.4634  27.965  6.2456    37.828  -61.4764  41.529  9.9823  4.3204 7.4471  3.6278 2.535224       5.641509 
1 1 1 17  4  3  f 9.7716  3.2737 -56.8033  42.635  8.2541    60.354  -121.6025 60.235  11.627  5.2229 7.9163  3.9484 3.710592       6.547426 
1 1 1 17  4  4  o 7.9195  2.6897 -62.1253  29.983  -115.2959 40.384  3.1861    44.757  5.8941  2.9783 9.9450  4.4798 -4.050924      5.379480 
1 1 1 17  4  5  o 9.3390  3.0306 -0.5875   30.859  -10.3520  44.384  8.5499    42.935  8.9628  4.1887 9.7152  4.3809 -0.7524004     6.061138 
1 1 1 17  5  0  o 15.537  3.4193 64.470    30.733  26.501    44.655  98.643    42.363  12.233  4.9448 18.841  4.7239 -6.608488      6.838582 
1 1 1 17  5  1  o 10.635  3.1962 2.0466    30.041  -28.9645  42.009  34.502    42.977  8.7307  4.0785 12.539  4.9221 -3.807862      6.392302 
1 1 1 17  5  2  o 8.6795  2.7422 -50.0470  27.411  -122.6662 37.852  30.026    39.747  5.5880  2.8305 11.771  4.6976 -6.182983      5.484429 
1 1 1 17  5  3  o 10.794  5.0772 -23.6273  67.035  0.0000    0.0000  -23.6273  67.035  ?       ?      10.794  5.0772 ?              ?        
1 1 1 17  5  4  f 10.647  3.0760 -20.4726  31.994  -109.6217 44.350  76.272    46.201  6.4040  3.2215 14.890  5.2410 -8.486444      6.151955 
1 1 1 17  5  5  o 12.406  3.6926 45.434    36.188  88.976    60.268  20.884    45.254  14.420  5.7741 10.392  4.6044 4.027142       7.385122 
1 1 1 17  6  0  o 11.186  3.4720 4.0728    34.320  -2.9894   58.685  7.7434    42.309  11.653  5.1983 10.720  4.6039 0.9334259      6.943951 
1 1 1 17  6  1  o 10.236  3.0967 -10.5211  29.802  -54.5359  40.933  39.127    43.474  7.6213  3.6866 12.850  4.9766 -5.228384      6.193313 
1 1 1 17  6  2  o 8.4892  2.8002 -27.3965  28.247  -47.0075  39.604  -7.0894   40.300  7.6076  3.6666 9.3708  4.2332 -1.763160      5.600360 
1 1 1 17  6  3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 17  6  4  o 7.7311  2.6400 -53.6668  30.058  -97.7647  42.159  -8.0781   42.866  6.3586  3.1907 9.1035  4.2068 -2.744887      5.279947 
1 1 1 17  7  0  o 12.972  3.4462 37.904    29.671  19.209    40.718  59.071    43.327  11.268  4.6575 14.677  5.0806 -3.408642      6.892412 
1 1 1 17  7  1  o 11.114  3.3206 16.872    30.206  15.270    41.505  18.677    44.045  10.900  4.6165 11.327  4.7743 -0.4271250     6.641225 
1 1 1 17  7  2  f 7.5750  2.5812 -47.6289  28.018  -66.4849  40.683  -30.6172  38.642  7.1034  3.4876 8.0467  3.8062 -0.9432931     5.162436 
1 1 1 17  7  3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 17  7  4  o 7.9416  2.6919 -39.9478  29.844  -73.2383  41.973  -5.9098   42.442  6.8177  3.3830 9.0655  4.1881 -2.247832      5.383767 
1 1 1 17  8  0  f 10.960  3.0982 2.1771    29.546  54.821    40.519  -57.5929  43.175  14.116  4.9117 7.8038  3.7776 6.312013       6.196385 
1 1 1 17  8  1  o 7.2841  2.5081 -57.3856  27.996  -55.4469  39.167  -59.4110  40.033  7.2905  3.5451 7.2778  3.5489 0.1273203E-01  5.016226 
1 1 1 17  8  2  o 13.068  3.3160 40.737    30.674  87.146    42.945  -7.5974   43.827  16.604  5.0075 9.5314  4.3484 7.072248       6.631991 
1 1 1 17  8  3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 17  8  4  o 8.3270  3.9244 -84.4759  29.636  -16.5632  40.399  -163.6059 43.608  8.3270  3.9244 ?       ?      ?              ?        
1 1 1 17  9  0  o 12.548  3.4527 35.424    31.024  55.831    42.287  11.635    45.656  14.093  5.0083 11.003  4.7542 3.089776       6.905498 
1 1 1 17  9  1  o 6.4911  2.3047 -103.1882 30.120  -82.5691  37.068  -143.2625 51.676  6.2444  3.1118 6.7378  3.4004 -0.4933748     4.609369 
1 1 1 17  9  2  o 9.5306  3.0297 -12.5093  32.625  26.656    38.814  -106.8015 60.224  11.018  4.5502 8.0432  4.0014 2.974666       6.059309 
1 1 1 17  9  3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 17  10 0  o 13.091  3.4879 44.236    29.797  30.126    39.669  62.505    45.138  11.669  4.6802 14.514  5.1726 -2.845571      6.975729 
1 1 1 17  10 1  o 7.9546  2.6415 -28.9649  26.423  -5.3754   35.242  -59.2503  39.931  8.7529  3.9559 7.1562  3.5014 1.596660       5.282923 
1 1 1 17  10 2  o 9.4551  3.0154 -5.9046   29.568  -32.2601  40.316  24.773    43.496  7.9417  3.7936 10.968  4.6882 -3.026789      6.030809 
1 1 1 17  10 3  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 17  11 0  o 11.997  3.2135 29.536    28.956  68.372    39.849  -13.9078  42.147  14.898  4.8714 9.0971  4.1924 5.800768       6.427031 
1 1 1 17  11 1  o 8.7577  2.7830 -18.4742  27.190  24.469    36.825  -69.9462  40.316  10.676  4.4223 6.8397  3.3798 3.835979       5.565999 
1 1 1 17  11 2  o 7.4952  2.5691 -47.2650  28.468  -73.2124  39.139  -18.1178  41.482  6.5146  3.2384 8.4758  3.9891 -1.961116      5.138106 
1 1 1 17  12 0  o 9.0509  2.9066 -6.5688   27.491  -19.0548  38.153  6.9136    39.646  8.3213  3.8871 9.7806  4.3226 -1.459291      5.813289 
1 1 1 17  12 1  o 9.3959  2.9963 1.5215    28.714  14.491    40.394  -11.7269  40.825  10.048  4.4046 8.7440  4.0632 1.303898       5.992510 
1 1 1 17  12 2  o 8.1425  2.7309 -23.6555  28.755  -44.1915  40.008  -1.7100   41.358  7.2876  3.5524 8.9973  4.1487 -1.709649      5.461844 
1 1 1 17  13 0  o 7.2114  2.4638 -39.7785  25.804  -28.1305  34.306  -54.9549  39.159  7.3815  3.5186 7.0412  3.4498 0.3402510      4.927676 
1 1 1 17  13 1  o 7.7287  2.6123 -28.8262  27.383  -14.6670  37.930  -44.2399  39.575  8.1809  3.8388 7.2765  3.5440 0.9043112      5.224601 
1 1 1 17  14 0  o 9.2453  2.9431 5.9649    26.996  2.9277    35.697  10.022    41.259  8.8457  3.9912 9.6449  4.3265 -0.7992373     5.886251 
1 1 1 18  0  0  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 18  0  1  o 6.5689  3.2615 -49.0980  40.660  -13.4234  50.337  -116.0731 68.971  7.1306  4.8514 6.0072  4.3604 -0.000000      0.000000 
1 1 1 18  0  2  o 8.4523  3.9863 8.2870    43.494  7.9201    58.263  8.7489    65.369  8.2770  5.5050 8.6276  5.7671 -0.000000      0.000000 
1 1 1 18  1  0  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 18  1  1  o 10.760  3.1365 0.3329    31.303  61.720    43.611  -64.9063  44.959  13.990  5.0722 7.5307  3.6911 6.459024       6.273040 
1 1 1 18  1  2  o 9.8102  3.1116 7.1789    30.180  7.7482    42.707  6.6111    42.654  9.8420  4.4092 9.7783  4.3918 0.6369114E-01  6.223284 
1 1 1 18  2  0  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 18  2  1  f 8.0152  2.7046 -35.0536  28.922  -25.1823  40.659  -45.1643  41.150  8.3494  3.9356 7.6810  3.7108 0.6683927      5.409142 
1 1 1 18  2  2  o 10.421  3.2205 13.585    30.996  -9.0875   42.232  40.057    45.634  8.9715  4.1563 11.871  4.9206 -2.899097      6.441020 
1 1 1 18  3  0  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 18  3  1  o 7.9638  2.6968 -39.5005  29.162  -57.1031  39.862  -19.2324  42.773  7.1478  3.4975 8.7797  4.1060 -1.631903      5.393687 
1 1 1 18  3  2  o 9.6611  3.0967 3.9874    30.915  10.897    42.954  -3.4375   44.528  9.9525  4.4430 9.3697  4.3148 0.5828524      6.193312 
1 1 1 18  4  0  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 18  4  1  o 8.9839  2.9409 -12.3507  29.888  -6.3505   41.534  -18.7949  43.043  9.1873  4.2072 8.7805  4.1104 0.4067163      5.881799 
1 1 1 18  4  2  o 9.9978  3.1685 10.751    31.156  2.0628    42.372  20.978    45.972  9.4024  4.2841 10.593  4.6696 -1.190773      6.337072 
1 1 1 18  5  0  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 18  5  1  o 8.6228  2.8882 -34.3326  33.674  -113.7042 60.370  1.5158    40.572  7.8168  3.9071 9.4289  4.2545 -1.612115      5.776360 
1 1 1 18  5  2  o 8.0450  2.7282 -30.0612  30.102  -30.2289  41.640  -29.8776  43.565  7.9495  3.8128 8.1405  3.9032 -0.1909695     5.456425 
1 1 1 18  6  0  x ?       ?      ?         ?       ?         ?       ?         ?       ?       ?      ?       ?      ?              ?        
1 1 1 18  6  1  o 8.5610  2.8739 -28.9442  31.843  -6.4596   46.205  -49.2837  43.946  9.4240  4.3594 7.6980  3.7460 1.726016       5.747749 
1 1 1 18  7  0  o 9.2741  4.5379 -68.6613  67.099  -68.6613  67.099  0.0000    0.0000  9.2741  4.5379 ?       ?      ?              ?        
1 1 1 18  7  1  o 6.3336  2.2405 -86.8221  28.511  -109.8573 42.629  -68.1793  38.350  6.1360  3.0957 6.5313  3.2397 -0.3953652     4.480958 
1 1 1 18  8  0  o 10.311  4.9152 -21.4133  66.966  -21.4133  66.966  0.0000    0.0000  10.311  4.9152 ?       ?      ?              ?        
1 1 1 18  8  1  o 7.1608  2.4828 -55.8069  29.237  -83.8234  42.796  -31.2872  40.036  6.5968  3.2961 7.7248  3.7138 -1.128002      4.965586 
1 1 1 18  9  0  o 7.8752  3.9003 -78.7116  54.797  -78.7116  54.797  0.0000    0.0000  7.8752  3.9003 ?       ?      ?              ?        
# 
#END OF REFLECTIONS
