data_r4txwsf
# 
_audit.revision_id     1_0 
_audit.creation_date   2015-12-09 
_audit.update_record   "Initial release" 
# 
_cell.entry_id      4txw 
_cell.length_a      35.1019 
_cell.length_b      64.7094 
_cell.length_c      37.7230 
_cell.angle_alpha   90.0000 
_cell.angle_beta    94.5151 
_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   1.5418 
# 
_diffrn_reflns.diffrn_id         1 
_diffrn_reflns.pdbx_d_res_high   1.400 
_diffrn_reflns.pdbx_d_res_low    37.529 
_diffrn_reflns.limit_h_max       24 
_diffrn_reflns.limit_h_min       -25 
_diffrn_reflns.limit_k_max       46 
_diffrn_reflns.limit_k_min       0 
_diffrn_reflns.limit_l_max       26 
_diffrn_reflns.limit_l_min       0 
_diffrn_reflns.number            33107 
_diffrn_reflns.pdbx_number_obs   31314 
# 
_entry.id   4txw 
# 
_exptl_crystal.id   1 
# 
_reflns_scale.group_code   1 
# 
_symmetry.entry_id               4txw 
_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 -25 0  1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -25 0  2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -25 0  3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -25 0  4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -25 1  1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -25 1  2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -25 1  3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -25 1  4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -25 2  1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -25 2  2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -25 2  3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -25 3  2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -25 3  3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -24 0  1  o 16.230  2.3167 2.8734  0.7291  2.8734  0.7291  2.8734  0.7291  16.230  2.3167 16.230  2.3167 -0.000000      0.000000  
1 1 1 -24 0  2  o 12.380  2.3546 1.7578  0.5233  1.7578  0.5233  1.7578  0.5233  12.380  2.3546 12.380  2.3546 -0.000000      0.000000  
1 1 1 -24 0  3  o 5.9182  3.1439 0.5767  0.4966  0.5767  0.4966  0.5767  0.4966  5.9182  3.1439 5.9182  3.1439 0.000000       0.000000  
1 1 1 -24 0  4  o 5.3280  2.6744 0.4541  0.3465  0.4541  0.3465  0.4541  0.3465  5.3280  2.6744 5.3280  2.6744 -0.000000      0.000000  
1 1 1 -24 0  5  o 20.447  2.8192 4.6788  1.1303  4.6788  1.1303  4.6788  1.1303  20.447  2.8192 20.447  2.8192 0.000000       0.000000  
1 1 1 -24 0  6  o 17.979  2.5553 3.5910  0.8922  3.5910  0.8922  3.5910  0.8922  17.979  2.5553 17.979  2.5553 0.000000       0.000000  
1 1 1 -24 0  7  o 7.6484  3.2817 0.9259  0.5104  0.9259  0.5104  0.9259  0.5104  7.6484  3.2817 7.6484  3.2817 -0.000000      0.000000  
1 1 1 -24 0  8  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -24 0  9  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -24 1  1  o 13.804  1.3333 2.0577  0.2597  2.0324  0.5359  2.0814  0.5040  13.681  1.9584 13.926  1.8097 -0.2445745     2.666520  
1 1 1 -24 1  2  o 16.117  1.8821 3.0417  0.4092  3.2289  0.7578  2.8219  0.8896  17.062  2.2208 15.172  3.0392 1.890408       3.764109  
1 1 1 -24 1  3  o 11.401  1.8102 1.5350  0.2856  1.3088  0.5614  1.7692  0.5813  10.443  2.6757 12.358  2.4388 -1.914194      3.620431  
1 1 1 -24 1  4  o 6.0648  1.5608 0.3616  0.1738  0.2800  0.3275  0.4538  0.3701  5.5962  2.1231 6.5333  2.2883 -0.9370613     3.121514  
1 1 1 -24 1  5  o 8.5544  1.8567 0.8624  0.2467  1.1160  0.5437  0.6516  0.4517  9.5705  2.7148 7.5382  2.5337 2.032320       3.713445  
1 1 1 -24 1  6  o 8.7893  1.7002 0.9226  0.2223  1.0987  0.4135  0.7176  0.4810  9.7626  2.1741 7.8160  2.6147 1.946533       3.400474  
1 1 1 -24 1  7  o 11.357  2.5239 0.0000  0.0000  ?       ?       1.5637  0.5582  ?       ?      11.357  2.5239 ?              ?         
1 1 1 -24 1  8  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -24 1  9  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -24 2  1  o 17.216  2.2870 3.7273  0.5383  4.5498  1.0746  2.9019  1.0785  19.741  2.7219 14.692  3.6759 5.048738       4.573946  
1 1 1 -24 2  2  o 11.261  1.4656 1.4121  0.2270  1.4928  0.4368  1.3249  0.4727  11.773  1.8552 10.748  2.2695 1.025109       2.931268  
1 1 1 -24 2  3  o 8.5653  1.2700 0.8109  0.1487  0.8457  0.3100  0.7788  0.2857  8.7301  1.8336 8.4006  1.7576 0.3295164      2.539941  
1 1 1 -24 2  4  o 7.1566  1.7868 0.5572  0.2219  0.5377  0.3881  0.5833  0.5180  6.9647  2.3485 7.3485  2.6936 -0.3838124     3.573674  
1 1 1 -24 2  5  o 15.321  2.7748 3.3284  0.6087  2.8598  1.2066  3.8054  1.2285  13.958  4.0722 16.684  3.7702 -2.725775      5.549531  
1 1 1 -24 2  6  f 7.0020  1.4190 0.5576  0.1539  0.7045  0.2741  0.3694  0.3511  7.9466  1.7706 6.0575  2.2180 1.889133       2.838020  
1 1 1 -24 2  7  o 7.3273  2.6553 0.0000  0.0000  ?       ?       0.6206  0.5021  ?       ?      7.3273  2.6553 ?              ?         
1 1 1 -24 2  8  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -24 2  9  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -24 3  1  o 11.890  1.5578 1.6266  0.2496  1.9703  0.4738  1.2438  0.5276  13.569  1.7459 10.211  2.5806 3.357807       3.115690  
1 1 1 -24 3  2  o 9.4420  1.9693 1.0591  0.2750  0.8341  0.4752  1.3682  0.6529  8.4043  2.5802 10.480  2.9759 -2.075403      3.938660  
1 1 1 -24 3  3  o 16.780  2.6123 3.7897  0.6122  4.2214  1.1374  3.2867  1.3257  18.650  3.0492 14.909  4.2426 3.741553       5.224692  
1 1 1 -24 3  4  o 10.363  1.5975 1.2322  0.2136  1.1700  0.5729  1.2692  0.3405  9.7680  2.7918 10.958  1.5537 -1.190442      3.194992  
1 1 1 -24 3  5  o 6.1327  1.5459 0.3850  0.1676  0.3220  0.3033  0.4628  0.3746  5.7030  2.0641 6.5623  2.3018 -0.8593764     3.091722  
1 1 1 -24 3  6  o 4.5500  1.3040 0.1059  0.1306  0.2481  0.2973  -0.0055 0.2330  5.2967  2.0189 3.8032  1.6510 1.493539       2.607980  
1 1 1 -24 3  7  o 15.148  5.1565 0.0000  0.0000  ?       ?       4.7169  1.8708  ?       ?      15.148  5.1565 ?              ?         
1 1 1 -24 3  8  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -24 3  9  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -24 4  1  o 11.225  1.5740 1.4385  0.2406  1.5116  0.5028  1.3714  0.4613  11.476  2.2716 10.973  2.1794 0.5028381      3.148017  
1 1 1 -24 4  2  o 20.140  2.6058 5.3207  0.7227  6.4884  1.5858  4.3428  1.3279  22.416  3.5371 17.864  3.8275 4.552282       5.211632  
1 1 1 -24 4  3  o 6.7821  1.7131 0.4619  0.2092  0.7341  0.4749  0.2475  0.3740  7.9308  2.5979 5.6335  2.2339 2.297373       3.426270  
1 1 1 -24 4  4  o 6.3682  1.5534 0.3619  0.1709  0.8012  0.4419  0.0848  0.2787  8.2426  2.4797 4.4938  1.8715 3.748857       3.106721  
1 1 1 -24 4  5  o 5.4601  1.5442 0.1907  0.1864  -0.0102 0.4406  0.3380  0.3230  5.0830  2.2381 5.8371  2.1282 -0.7541308     3.088398  
1 1 1 -24 4  6  o 15.251  4.0779 0.0000  0.0000  ?       ?       3.4814  1.2683  ?       ?      15.251  4.0779 ?              ?         
1 1 1 -24 4  7  o 9.5096  2.1703 0.0000  0.0000  ?       ?       1.0667  0.4038  ?       ?      9.5096  2.1703 ?              ?         
1 1 1 -24 4  8  o 9.2362  2.3761 0.0000  0.0000  ?       ?       1.0463  0.4414  ?       ?      9.2362  2.3761 ?              ?         
1 1 1 -24 4  9  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -24 5  1  o 6.9850  1.4890 0.5383  0.1590  0.3865  0.2836  0.7320  0.3617  6.0057  2.0077 7.9642  2.1996 -1.958484      2.978077  
1 1 1 -24 5  2  o 6.6709  1.5795 0.4569  0.1644  0.7313  0.4448  0.2960  0.2609  7.9066  2.5090 5.4353  1.9193 2.471342       3.158981  
1 1 1 -24 5  3  o 13.002  1.4740 1.9258  0.2541  2.4287  0.4964  1.3985  0.5204  15.103  1.6435 10.901  2.4474 4.201877       2.948018  
1 1 1 -24 5  4  o 6.7027  1.4087 0.4719  0.1431  0.7796  0.3541  0.2634  0.2400  8.2307  2.1340 5.1747  1.8396 3.055991       2.817472  
1 1 1 -24 5  5  o 7.9607  2.7236 0.0000  0.0000  ?       ?       0.7504  0.5219  ?       ?      7.9607  2.7236 ?              ?         
1 1 1 -24 5  6  o 13.426  2.8929 0.0000  0.0000  ?       ?       2.2737  0.7546  ?       ?      13.426  2.8929 ?              ?         
1 1 1 -24 5  7  f 9.9063  2.8850 0.0000  0.0000  ?       ?       1.2913  0.6062  ?       ?      9.9063  2.8850 ?              ?         
1 1 1 -24 5  8  o 8.2690  2.3595 0.0000  0.0000  ?       ?       0.8411  0.4095  ?       ?      8.2690  2.3595 ?              ?         
1 1 1 -24 5  9  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -24 6  1  o 5.2335  1.9946 0.0000  0.0000  ?       ?       0.2383  0.2902  ?       ?      5.2335  1.9946 ?              ?         
1 1 1 -24 6  2  o 12.587  1.7674 1.8545  0.3086  1.5182  0.6026  2.2075  0.6326  11.163  2.7203 14.012  2.2573 -2.848831      3.534858  
1 1 1 -24 6  3  f 7.3462  1.6508 0.5824  0.1858  0.9155  0.4784  0.3709  0.3037  8.7382  2.5690 5.9543  2.0739 2.783821       3.301613  
1 1 1 -24 6  4  o 8.5329  2.6043 0.0000  0.0000  ?       ?       0.8770  0.4851  ?       ?      8.5329  2.6043 ?              ?         
1 1 1 -24 6  5  o 10.520  3.1542 0.0000  0.0000  ?       ?       1.4571  0.7158  ?       ?      10.520  3.1542 ?              ?         
1 1 1 -24 6  6  o 11.208  3.7061 0.0000  0.0000  ?       ?       1.8904  0.9664  ?       ?      11.208  3.7061 ?              ?         
1 1 1 -24 6  7  o 4.8521  1.9429 0.0000  0.0000  ?       ?       0.1765  0.2858  ?       ?      4.8521  1.9429 ?              ?         
1 1 1 -24 6  8  o 6.0316  2.0883 0.0000  0.0000  ?       ?       0.4083  0.3075  ?       ?      6.0316  2.0883 ?              ?         
1 1 1 -24 7  1  o 14.525  2.3090 0.0000  0.0000  ?       ?       2.3964  0.6708  ?       ?      14.525  2.3090 ?              ?         
1 1 1 -24 7  2  o 13.651  3.5716 0.0000  0.0000  ?       ?       2.5457  0.9863  ?       ?      13.651  3.5716 ?              ?         
1 1 1 -24 7  3  o 15.830  2.9065 0.0000  0.0000  ?       ?       3.0858  0.8858  ?       ?      15.830  2.9065 ?              ?         
1 1 1 -24 7  4  o 7.6383  2.4704 0.0000  0.0000  ?       ?       0.6865  0.4297  ?       ?      7.6383  2.4704 ?              ?         
1 1 1 -24 7  5  o 6.6213  2.1249 0.0000  0.0000  ?       ?       0.4994  0.3184  ?       ?      6.6213  2.1249 ?              ?         
1 1 1 -24 7  6  o 11.018  3.8972 0.0000  0.0000  ?       ?       1.9611  1.0759  ?       ?      11.018  3.8972 ?              ?         
1 1 1 -24 7  7  o 9.4538  2.9885 0.0000  0.0000  ?       ?       1.2083  0.6315  ?       ?      9.4538  2.9885 ?              ?         
1 1 1 -24 7  8  o 4.9347  1.8834 0.0000  0.0000  ?       ?       0.2270  0.2590  ?       ?      4.9347  1.8834 ?              ?         
1 1 1 -24 8  1  o 12.352  3.3286 0.0000  0.0000  ?       ?       2.0615  0.8410  ?       ?      12.352  3.3286 ?              ?         
1 1 1 -24 8  2  o 15.633  6.5580 0.0000  0.0000  ?       ?       8.3631  3.4618  ?       ?      15.633  6.5580 ?              ?         
1 1 1 -24 8  3  o 10.013  2.9322 0.0000  0.0000  ?       ?       1.2852  0.6245  ?       ?      10.013  2.9322 ?              ?         
1 1 1 -24 8  4  o 5.7302  1.9864 0.0000  0.0000  ?       ?       0.3490  0.2783  ?       ?      5.7302  1.9864 ?              ?         
1 1 1 -24 8  5  o 12.329  3.5288 0.0000  0.0000  ?       ?       2.2040  0.9146  ?       ?      12.329  3.5288 ?              ?         
1 1 1 -24 8  6  o 12.883  5.3137 0.0000  0.0000  ?       ?       4.4333  2.2141  ?       ?      12.883  5.3137 ?              ?         
1 1 1 -24 8  7  o 11.565  3.6107 0.0000  0.0000  ?       ?       2.0606  0.9253  ?       ?      11.565  3.6107 ?              ?         
1 1 1 -24 8  8  o 7.6386  2.5312 0.0000  0.0000  ?       ?       0.7571  0.4508  ?       ?      7.6386  2.5312 ?              ?         
1 1 1 -24 9  1  o 5.0349  1.9849 0.0000  0.0000  ?       ?       0.2047  0.2937  ?       ?      5.0349  1.9849 ?              ?         
1 1 1 -24 9  2  o 9.9826  2.7165 0.0000  0.0000  ?       ?       1.2588  0.5567  ?       ?      9.9826  2.7165 ?              ?         
1 1 1 -24 9  3  o 14.852  3.6657 0.0000  0.0000  ?       ?       3.1786  1.0837  ?       ?      14.852  3.6657 ?              ?         
1 1 1 -24 9  4  o 11.946  3.4826 0.0000  0.0000  ?       ?       2.0622  0.8828  ?       ?      11.946  3.4826 ?              ?         
1 1 1 -24 9  5  o 6.4378  2.0829 0.0000  0.0000  ?       ?       0.4763  0.3055  ?       ?      6.4378  2.0829 ?              ?         
1 1 1 -24 9  6  f 6.2456  2.1399 0.0000  0.0000  ?       ?       0.4413  0.3222  ?       ?      6.2456  2.1399 ?              ?         
1 1 1 -24 9  7  o 10.850  2.6186 0.0000  0.0000  ?       ?       1.5185  0.5626  ?       ?      10.850  2.6186 ?              ?         
1 1 1 -24 10 1  o 5.3143  2.2431 0.0000  0.0000  ?       ?       0.1517  0.4092  ?       ?      5.3143  2.2431 ?              ?         
1 1 1 -24 10 2  o 13.856  4.7443 0.0000  0.0000  ?       ?       3.7511  1.5837  ?       ?      13.856  4.7443 ?              ?         
1 1 1 -24 10 3  o 6.9877  2.3199 0.0000  0.0000  ?       ?       0.5764  0.3787  ?       ?      6.9877  2.3199 ?              ?         
1 1 1 -24 10 4  f 5.6863  2.0293 0.0000  0.0000  ?       ?       0.3428  0.2923  ?       ?      5.6863  2.0293 ?              ?         
1 1 1 -24 10 5  o 6.4902  2.2890 0.0000  0.0000  ?       ?       0.4795  0.3709  ?       ?      6.4902  2.2890 ?              ?         
1 1 1 -24 10 6  o 8.3829  2.4217 0.0000  0.0000  ?       ?       0.8815  0.4288  ?       ?      8.3829  2.4217 ?              ?         
1 1 1 -24 10 7  o 5.0646  2.0381 0.0000  0.0000  ?       ?       0.2153  0.3167  ?       ?      5.0646  2.0381 ?              ?         
1 1 1 -24 11 1  o 7.2816  2.4725 0.0000  0.0000  ?       ?       0.6410  0.4301  ?       ?      7.2816  2.4725 ?              ?         
1 1 1 -24 11 2  f 4.6824  1.8514 0.0000  0.0000  ?       ?       0.1715  0.2562  ?       ?      4.6824  1.8514 ?              ?         
1 1 1 -24 11 3  o 9.8333  2.5947 0.0000  0.0000  ?       ?       1.2237  0.5178  ?       ?      9.8333  2.5947 ?              ?         
1 1 1 -24 11 4  o 9.4266  2.7127 0.0000  0.0000  ?       ?       1.1535  0.5391  ?       ?      9.4266  2.7127 ?              ?         
1 1 1 -24 11 5  o 7.6324  2.1870 0.0000  0.0000  ?       ?       0.7063  0.3511  ?       ?      7.6324  2.1870 ?              ?         
1 1 1 -24 11 6  o 3.7785  1.5888 0.0000  0.0000  ?       ?       0.0557  0.2040  ?       ?      3.7785  1.5888 ?              ?         
1 1 1 -24 12 1  o 5.3164  1.8646 0.0000  0.0000  ?       ?       0.3018  0.2458  ?       ?      5.3164  1.8646 ?              ?         
1 1 1 -24 12 2  o 10.538  3.1309 0.0000  0.0000  ?       ?       1.5650  0.7074  ?       ?      10.538  3.1309 ?              ?         
1 1 1 -24 12 3  o 4.3418  1.7453 0.0000  0.0000  ?       ?       0.1318  0.2319  ?       ?      4.3418  1.7453 ?              ?         
1 1 1 -24 12 4  o 8.4112  2.7404 0.0000  0.0000  ?       ?       0.9411  0.5284  ?       ?      8.4112  2.7404 ?              ?         
1 1 1 -24 12 5  o 8.6187  2.1821 0.0000  0.0000  ?       ?       0.9156  0.3767  ?       ?      8.6187  2.1821 ?              ?         
1 1 1 -24 13 1  o 10.270  2.7745 0.0000  0.0000  ?       ?       1.4383  0.5833  ?       ?      10.270  2.7745 ?              ?         
1 1 1 -24 13 2  o 9.4366  2.4240 0.0000  0.0000  ?       ?       1.1374  0.4599  ?       ?      9.4366  2.4240 ?              ?         
1 1 1 -24 13 3  o 6.4938  2.2119 0.0000  0.0000  ?       ?       0.5075  0.3442  ?       ?      6.4938  2.2119 ?              ?         
1 1 1 -23 0  1  o 20.973  2.4306 4.7157  0.9963  4.7157  0.9963  4.7157  0.9963  20.973  2.4306 20.973  2.4306 -0.000000      0.000000  
1 1 1 -23 0  2  o 5.3726  2.9562 0.4346  0.4517  0.4346  0.4517  0.4346  0.4517  5.3726  2.9562 5.3726  2.9562 -0.000000      0.000000  
1 1 1 -23 0  3  o 7.0746  2.7784 0.7086  0.3752  0.7086  0.3752  0.7086  0.3752  7.0746  2.7784 7.0746  2.7784 -0.000000      0.000000  
1 1 1 -23 0  4  o 23.872  2.4489 6.0736  1.1471  6.0736  1.1471  6.0736  1.1471  23.872  2.4489 23.872  2.4489 0.000000       0.000000  
1 1 1 -23 0  5  o 18.044  2.4181 3.5474  0.8481  3.5474  0.8481  3.5474  0.8481  18.044  2.4181 18.044  2.4181 0.000000       0.000000  
1 1 1 -23 0  6  o 13.920  1.8431 2.0840  0.4990  2.0840  0.4990  2.0840  0.4990  13.920  1.8431 13.920  1.8431 -0.000000      0.000000  
1 1 1 -23 0  7  f 18.397  3.4905 3.9783  1.1534  3.9783  1.1534  3.9783  1.1534  18.397  3.4905 18.397  3.4905 0.000000       0.000000  
1 1 1 -23 0  8  o 4.2582  2.4830 0.2506  0.3439  0.2506  0.3439  0.2506  0.3439  4.2582  2.4830 4.2582  2.4830 -0.000000      0.000000  
1 1 1 -23 0  9  o 6.8460  2.3916 0.6365  0.2957  0.6365  0.2957  0.6365  0.2957  6.8460  2.3916 6.8460  2.3916 -0.000000      0.000000  
1 1 1 -23 0  10 o 4.3499  2.6604 0.2295  0.4312  0.2295  0.4312  0.2295  0.4312  4.3499  2.6604 4.3499  2.6604 -0.000000      0.000000  
1 1 1 -23 0  11 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -23 0  12 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -23 1  1  o 8.6006  2.0184 0.7923  0.2858  0.7924  0.6049  0.7922  0.5418  8.6402  2.9322 8.5610  2.7744 0.7922363E-01  4.036742  
1 1 1 -23 1  2  o 9.2669  1.8270 0.9231  0.2538  0.5667  0.4560  1.3706  0.5725  7.4544  2.5457 11.079  2.6212 -3.625027      3.653937  
1 1 1 -23 1  3  o 15.373  1.2419 2.4195  0.2652  3.1988  0.5958  1.7943  0.4779  17.597  1.6928 13.148  1.8176 4.449721       2.483801  
1 1 1 -23 1  4  o 5.1652  1.5073 0.1015  0.1768  -0.0208 0.4308  0.1867  0.2998  5.1668  2.2440 5.1636  2.0129 0.3199100E-02  3.014502  
1 1 1 -23 1  5  o 18.241  1.4076 3.4960  0.3625  3.2687  0.6932  3.7450  0.7597  17.632  1.9658 18.849  2.0152 -1.217585      2.815174  
1 1 1 -23 1  6  o 30.797  2.3796 11.060  1.0349  11.708  2.1590  10.463  1.9878  31.594  3.4167 29.999  3.3131 1.595066       4.759286  
1 1 1 -23 1  7  o 11.465  2.0273 1.5383  0.3280  1.4862  0.6417  1.5928  0.6712  11.276  2.8440 11.654  2.8900 -0.3785610     4.054633  
1 1 1 -23 1  8  o 7.7962  1.5916 0.6825  0.1871  0.5548  0.3699  0.8131  0.3785  7.1117  2.2911 8.4806  2.2098 -1.368903      3.183113  
1 1 1 -23 1  9  o 9.4594  1.7171 1.0449  0.2324  0.9080  0.4764  1.1752  0.4536  8.7947  2.5565 10.124  2.2930 -1.329479      3.434130  
1 1 1 -23 1  10 o 9.1973  1.5921 0.9828  0.2057  1.0458  0.4115  0.9197  0.4112  9.5212  2.2032 8.8734  2.2991 0.6478214      3.184262  
1 1 1 -23 1  11 o 7.7632  1.8326 0.0000  0.0000  ?       ?       0.6864  0.2803  ?       ?      7.7632  1.8326 ?              ?         
1 1 1 -23 1  12 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -23 2  1  o 30.157  2.2107 10.196  0.9274  11.292  1.7724  8.9926  1.9451  32.217  2.7507 28.096  3.4615 4.121510       4.421345  
1 1 1 -23 2  2  o 12.999  1.6743 1.8559  0.2931  2.1142  0.5432  1.5534  0.6363  14.246  1.9067 11.752  2.7527 2.493381       3.348569  
1 1 1 -23 2  3  o 18.493  1.5828 3.6251  0.4128  3.8127  0.8107  3.4306  0.8410  19.029  2.1302 17.957  2.3416 1.072346       3.165619  
1 1 1 -23 2  4  f 8.9753  1.6234 0.8853  0.1962  0.9221  0.3110  0.8224  0.5317  9.2958  1.7374 8.6549  2.7429 0.6409893      3.246840  
1 1 1 -23 2  5  o 8.7557  1.6147 0.7832  0.2097  1.4588  0.5206  0.3275  0.3512  11.480  2.3482 6.0310  2.2171 5.449338       3.229486  
1 1 1 -23 2  6  o 5.9215  1.4301 0.2682  0.1560  -0.0246 0.2713  0.6644  0.3671  4.0859  1.7777 7.7571  2.2407 -3.671142      2.860274  
1 1 1 -23 2  7  o 19.098  1.3628 3.8583  0.3672  3.5054  0.7015  4.2461  0.7708  18.183  1.9289 20.014  1.9256 -1.831139      2.725529  
1 1 1 -23 2  8  o 11.545  1.4162 1.4495  0.2266  1.3847  0.4394  1.5186  0.4680  11.195  2.0376 11.894  1.9673 -0.6989689     2.832315  
1 1 1 -23 2  9  o 5.5345  1.4071 0.2884  0.1384  0.3392  0.2260  0.2081  0.3570  5.6372  1.7883 5.4317  2.1730 0.2055879      2.814261  
1 1 1 -23 2  10 o 5.0856  1.2564 0.2556  0.1100  0.2266  0.2611  0.2768  0.1902  5.0551  1.9019 5.1161  1.6422 -0.6098080E-01 2.512771  
1 1 1 -23 2  11 o 7.4670  2.5757 0.0000  0.0000  ?       ?       0.6691  0.4674  ?       ?      7.4670  2.5757 ?              ?         
1 1 1 -23 2  12 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -23 3  1  o 16.881  1.2908 2.9748  0.3042  2.8108  0.6546  3.1171  0.5683  16.381  1.9980 17.381  1.6348 -1.000378      2.581596  
1 1 1 -23 3  2  o 13.044  1.5245 1.7807  0.2714  2.1889  0.6367  1.4775  0.4731  14.387  2.2128 11.701  2.0977 2.685712       3.049082  
1 1 1 -23 3  3  o 11.004  1.6825 1.3411  0.2542  1.4709  0.4914  1.2019  0.5268  11.636  2.1918 10.371  2.5534 1.264779       3.365078  
1 1 1 -23 3  4  o 12.941  2.0444 1.9134  0.3649  2.0240  0.7150  1.7981  0.7453  13.397  2.7627 12.486  3.0143 0.9114609      4.088850  
1 1 1 -23 3  5  o 18.065  1.8981 3.6988  0.4294  3.2257  1.0591  4.0214  0.7221  16.538  3.3191 19.593  1.8427 -3.055269      3.796299  
1 1 1 -23 3  6  o 15.231  1.4312 2.4363  0.3027  3.2279  0.6790  1.7997  0.5461  17.474  1.9428 12.988  2.1022 4.485911       2.862499  
1 1 1 -23 3  7  o 5.4245  1.5266 0.1951  0.1732  0.2715  0.3919  0.1346  0.3103  5.9010  2.3013 4.9480  2.0065 0.9530191      3.053197  
1 1 1 -23 3  8  o 10.583  1.6903 1.2557  0.2452  1.7119  0.5691  0.9103  0.4308  12.261  2.4063 8.9049  2.3745 3.356466       3.380586  
1 1 1 -23 3  9  o 9.4854  1.7310 1.0627  0.2348  1.1972  0.4204  0.8926  0.5316  10.303  2.1131 8.6677  2.7422 1.635318       3.461911  
1 1 1 -23 3  10 o 6.1100  1.4465 0.3678  0.1317  0.6157  0.3911  0.2420  0.1985  7.3241  2.3556 4.8960  1.6796 2.428057       2.893064  
1 1 1 -23 3  11 o 11.153  3.1535 0.0000  0.0000  ?       ?       1.6978  0.7347  ?       ?      11.153  3.1535 ?              ?         
1 1 1 -23 3  12 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -23 4  1  o 6.6717  1.6829 0.3523  0.2057  0.0520  0.3510  0.7773  0.4967  4.9186  2.0769 8.4248  2.6485 -3.506234      3.365763  
1 1 1 -23 4  2  o 26.080  2.3881 7.8525  0.8421  8.7586  1.5272  6.7386  1.8774  28.365  2.6920 23.794  3.9452 4.571447       4.776140  
1 1 1 -23 4  3  o 20.555  1.8093 4.6169  0.5143  5.1535  0.9686  4.0095  1.0964  22.047  2.1966 19.064  2.8757 2.983255       3.618692  
1 1 1 -23 4  4  o 5.3257  1.4005 0.1959  0.1315  0.0435  0.2033  0.4746  0.3719  3.8471  1.6001 6.8043  2.2989 -2.957191      2.800969  
1 1 1 -23 4  5  o 16.981  2.0828 3.3404  0.4725  3.9383  0.8896  2.6632  1.0077  19.109  2.3277 14.853  3.4545 4.255759       4.165536  
1 1 1 -23 4  6  o 8.5723  1.8987 0.8240  0.2539  0.7998  0.4645  0.8533  0.5598  8.4383  2.5433 8.7063  2.8201 -0.2680502     3.797491  
1 1 1 -23 4  7  o 5.2797  1.3290 0.2562  0.1276  0.3375  0.2361  0.1607  0.2776  5.6836  1.8304 4.8758  1.9274 0.8077469      2.658050  
1 1 1 -23 4  8  o 8.0725  1.4485 0.7001  0.1594  0.9746  0.4069  0.5234  0.2619  9.2630  2.2217 6.8820  1.8591 2.380955       2.896923  
1 1 1 -23 4  9  o 6.1001  1.5668 0.3273  0.1571  0.6512  0.4647  0.1619  0.2374  7.5843  2.5700 4.6158  1.7931 2.968525       3.133677  
1 1 1 -23 4  10 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -23 4  11 o 6.2354  2.5594 0.0000  0.0000  ?       ?       0.3271  0.5112  ?       ?      6.2354  2.5594 ?              ?         
1 1 1 -23 4  12 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -23 5  1  o 11.317  1.7533 1.4401  0.2723  1.6011  0.5147  1.2593  0.5780  12.112  2.2064 10.522  2.7255 1.590085       3.506620  
1 1 1 -23 5  2  o 7.6187  1.4106 0.6274  0.1508  0.6038  0.2624  0.6593  0.3547  7.4750  1.7785 7.7624  2.1900 -0.2873731     2.821197  
1 1 1 -23 5  3  o 10.440  1.7776 1.2210  0.2588  1.1647  0.4881  1.2844  0.5508  10.214  2.4230 10.666  2.6015 -0.4524260     3.555103  
1 1 1 -23 5  4  o 14.839  1.7980 2.4250  0.3691  2.6262  0.7663  2.2380  0.7123  15.555  2.4630 14.123  2.6199 1.431912       3.595928  
1 1 1 -23 5  5  o 9.1935  1.8215 0.9519  0.2436  1.0634  0.5446  0.8615  0.4409  9.6323  2.7121 8.7547  2.4323 0.8775549      3.643054  
1 1 1 -23 5  6  o 9.3776  1.4588 1.0168  0.1896  1.3301  0.3254  0.5793  0.4545  11.350  1.4333 7.4052  2.5411 3.944940       2.917518  
1 1 1 -23 5  7  o 10.923  1.6582 1.3244  0.2416  1.5627  0.5829  1.1558  0.4126  11.644  2.5717 10.201  2.0941 1.443062       3.316448  
1 1 1 -23 5  8  f 6.3807  1.6413 0.3831  0.1824  0.5969  0.4710  0.2481  0.2976  7.4023  2.5824 5.3590  2.0266 2.043265       3.282647  
1 1 1 -23 5  9  o 9.6714  1.7558 1.0888  0.2386  1.3384  0.5467  0.8954  0.4234  10.588  2.5976 8.7544  2.3631 1.833851       3.511667  
1 1 1 -23 5  10 o 4.9949  2.0273 0.0000  0.0000  ?       ?       0.1605  0.3171  ?       ?      4.9949  2.0273 ?              ?         
1 1 1 -23 5  11 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -23 5  12 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -23 6  1  o 5.7347  1.4043 0.2961  0.1473  0.1091  0.2999  0.4765  0.2894  4.8064  1.9645 6.6631  2.0074 -1.856707      2.808683  
1 1 1 -23 6  2  o 10.050  1.8232 1.1234  0.2556  1.3632  0.5989  0.9448  0.4460  10.913  2.7444 9.1875  2.4009 1.726000       3.646344  
1 1 1 -23 6  3  o 7.0554  1.2924 0.4514  0.1565  1.0802  0.3592  -0.0340 0.2772  10.008  1.8638 4.1025  1.7910 5.905809       2.584795  
1 1 1 -23 6  4  o 17.515  1.7507 3.3226  0.4196  3.1873  0.7261  3.5078  0.9938  17.300  2.0987 17.730  2.8026 -0.4302044     3.501307  
1 1 1 -23 6  5  o 11.938  1.8277 1.7166  0.3120  2.4194  0.5531  0.8075  0.7156  15.172  1.8230 8.7042  3.1683 6.467337       3.655349  
1 1 1 -23 6  6  o 8.9476  1.8367 0.8970  0.2351  0.9977  0.6087  0.8337  0.3829  9.2684  2.9346 8.6269  2.2097 0.6414614      3.673483  
1 1 1 -23 6  7  o 7.6038  1.6943 0.6473  0.2031  0.6502  0.4232  0.6445  0.3904  7.6267  2.4501 7.5809  2.3409 0.4581070E-01  3.388619  
1 1 1 -23 6  8  o 14.087  1.8080 2.2756  0.3526  2.4707  0.7290  2.0929  0.6828  14.808  2.4617 13.365  2.6487 1.442323       3.615992  
1 1 1 -23 6  9  o 10.428  1.9555 1.3108  0.3129  2.0482  0.6753  0.6740  0.5830  13.092  2.6713 7.7633  2.8565 5.329144       3.910931  
1 1 1 -23 6  10 f 6.9561  2.3053 0.0000  0.0000  ?       ?       0.5542  0.3739  ?       ?      6.9561  2.3053 ?              ?         
1 1 1 -23 6  11 o 4.5980  1.8886 0.0000  0.0000  ?       ?       0.1272  0.2786  ?       ?      4.5980  1.8886 ?              ?         
1 1 1 -23 6  12 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -23 7  1  o 7.3442  1.6972 0.5665  0.2070  0.7506  0.4250  0.3918  0.4034  8.2110  2.4236 6.4774  2.3767 1.733549       3.394498  
1 1 1 -23 7  2  o 8.6327  1.7468 0.8116  0.2407  1.2509  0.4952  0.3964  0.4681  10.561  2.3987 6.7045  2.5398 3.856472       3.493510  
1 1 1 -23 7  3  o 5.7312  1.4408 0.3053  0.1469  0.2181  0.2716  0.4081  0.3197  5.1459  1.9388 6.3166  2.1317 -1.170737      2.881560  
1 1 1 -23 7  4  o 6.8677  1.6103 0.4967  0.1824  0.5146  0.3625  0.4786  0.3673  6.9547  2.2698 6.7806  2.2849 0.1741018      3.220667  
1 1 1 -23 7  5  o 15.031  1.4863 2.3437  0.3069  3.1327  0.7529  1.8010  0.5180  17.047  2.2082 13.014  1.9900 4.032920       2.972586  
1 1 1 -23 7  6  o 17.593  2.5077 3.9107  0.6126  5.3063  1.2330  2.5326  1.2175  21.527  2.8637 13.658  4.1175 7.869020       5.015455  
1 1 1 -23 7  7  f 10.205  1.7493 1.2123  0.2502  1.3223  0.4743  1.0893  0.5295  10.800  2.2679 9.6097  2.6641 1.190465       3.498685  
1 1 1 -23 7  8  o 6.2260  1.5675 0.3833  0.1650  0.5198  0.4274  0.2975  0.2687  6.9629  2.4570 5.4891  1.9471 1.473807       3.134936  
1 1 1 -23 7  9  o 12.705  4.1686 0.0000  0.0000  ?       ?       2.4556  1.2226  ?       ?      12.705  4.1686 ?              ?         
1 1 1 -23 7  10 o 6.1355  2.3134 0.0000  0.0000  ?       ?       0.3812  0.3869  ?       ?      6.1355  2.3134 ?              ?         
1 1 1 -23 7  11 o 7.7062  2.4794 0.0000  0.0000  ?       ?       0.7353  0.4332  ?       ?      7.7062  2.4794 ?              ?         
1 1 1 -23 8  1  o 8.7431  1.5519 0.8667  0.1960  1.0773  0.3534  0.6044  0.4400  9.9841  1.8385 7.5021  2.5008 2.482008       3.103900  
1 1 1 -23 8  2  o 12.228  1.5989 1.6340  0.2681  2.1591  0.5782  1.1801  0.4999  14.249  2.0290 10.206  2.4716 4.043051       3.197745  
1 1 1 -23 8  3  o 11.454  1.9607 1.5286  0.3130  1.6623  0.5652  1.3626  0.7017  12.192  2.4036 10.716  3.0985 1.476152       3.921497  
1 1 1 -23 8  4  o 9.5710  1.5233 0.9739  0.1948  0.6969  0.3223  1.3972  0.4925  7.9427  2.0230 11.199  2.2779 -3.256632      3.046541  
1 1 1 -23 8  5  o 18.996  2.6035 4.7430  0.6336  5.7940  1.0775  3.2428  1.5381  23.014  2.3410 14.978  4.6510 8.035823       5.206966  
1 1 1 -23 8  6  o 4.6296  1.2560 0.1527  0.1190  0.2436  0.2258  0.0516  0.2514  5.0474  1.7855 4.2117  1.7670 0.8356485      2.512049  
1 1 1 -23 8  7  o 5.4194  1.4777 0.2407  0.1603  0.2698  0.3239  0.2121  0.3173  5.5650  2.1114 5.2738  2.0678 0.2912154      2.955320  
1 1 1 -23 8  8  o 11.984  1.8300 1.5497  0.2741  2.5323  0.8120  1.0490  0.4138  14.411  2.9193 9.5583  2.2075 4.852348       3.659953  
1 1 1 -23 8  9  o 5.4064  2.0366 0.0000  0.0000  ?       ?       0.2676  0.2996  ?       ?      5.4064  2.0366 ?              ?         
1 1 1 -23 8  10 o 5.6309  2.1867 0.0000  0.0000  ?       ?       0.2931  0.3531  ?       ?      5.6309  2.1867 ?              ?         
1 1 1 -23 8  11 o 10.958  3.4244 0.0000  0.0000  ?       ?       1.8091  0.8320  ?       ?      10.958  3.4244 ?              ?         
1 1 1 -23 9  1  o 8.6791  1.7136 0.7983  0.2055  1.2166  0.5578  0.5542  0.3254  10.246  2.6884 7.1121  2.1257 3.134116       3.427257  
1 1 1 -23 9  2  o 10.344  1.9148 1.2417  0.2836  1.1832  0.5982  1.2945  0.5392  10.057  2.8461 10.631  2.5622 -0.5741205     3.829509  
1 1 1 -23 9  3  o 15.038  1.7596 2.5147  0.3646  2.8824  0.7603  2.1758  0.7006  16.259  2.3381 13.817  2.6301 2.441377       3.519119  
1 1 1 -23 9  4  o 14.708  1.9101 2.4534  0.3877  2.9185  0.8318  2.0474  0.7261  16.184  2.5700 13.232  2.8265 2.952024       3.820176  
1 1 1 -23 9  5  o 5.3959  1.5453 0.1747  0.1823  0.1050  0.3400  0.2554  0.3932  4.9796  2.0699 5.8123  2.2950 -0.8326797     3.090577  
1 1 1 -23 9  6  o 12.945  2.1668 2.0673  0.3911  2.2797  0.7243  1.8181  0.8501  13.968  2.6887 11.923  3.3987 2.044386       4.333628  
1 1 1 -23 9  7  o 5.2198  1.4139 0.2146  0.1408  0.3582  0.3489  0.1174  0.2361  6.0496  2.2114 4.3899  1.7626 1.659730       2.827867  
1 1 1 -23 9  8  o 8.8671  2.5598 0.0000  0.0000  ?       ?       0.9409  0.4792  ?       ?      8.8671  2.5598 ?              ?         
1 1 1 -23 9  9  o 9.2939  1.8499 0.0000  0.0000  ?       ?       0.9702  0.3317  ?       ?      9.2939  1.8499 ?              ?         
1 1 1 -23 9  10 o 6.2249  2.2132 0.0000  0.0000  ?       ?       0.4286  0.3474  ?       ?      6.2249  2.2132 ?              ?         
1 1 1 -23 9  11 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -23 10 1  o 14.799  1.6231 2.3963  0.3391  2.6070  0.7034  2.2000  0.6549  15.436  2.2783 14.162  2.3122 1.274022       3.246107  
1 1 1 -23 10 2  o 7.6496  1.7453 0.6361  0.2144  0.4743  0.3875  0.8365  0.4799  6.7553  2.3437 8.5440  2.5868 -1.788701      3.490632  
1 1 1 -23 10 3  o 20.465  1.8557 4.7003  0.5357  5.1561  1.1318  4.2907  1.0172  21.385  2.6463 19.545  2.6022 1.840570       3.711403  
1 1 1 -23 10 4  o 5.9944  1.3508 0.3424  0.1263  0.6345  0.3317  0.1628  0.2040  7.5294  2.1155 4.4594  1.6803 3.069970       2.701641  
1 1 1 -23 10 5  o 5.4948  1.4495 0.2108  0.1651  0.4723  0.3276  -0.0550 0.3330  6.6073  2.1579 4.3823  1.9357 2.224979       2.898920  
1 1 1 -23 10 6  o 12.016  1.7777 1.7021  0.2956  2.0950  0.5571  1.2582  0.6296  13.894  2.0048 10.138  2.9362 3.756102       3.555394  
1 1 1 -23 10 7  o 15.145  2.0028 2.7472  0.4183  2.7906  0.8045  2.7003  0.8714  15.537  2.5888 14.752  3.0565 0.7848330      4.005529  
1 1 1 -23 10 8  o 11.445  2.4714 0.0000  0.0000  ?       ?       1.5519  0.5496  ?       ?      11.445  2.4714 ?              ?         
1 1 1 -23 10 9  o 9.0264  1.9051 0.0000  0.0000  ?       ?       0.9315  0.3332  ?       ?      9.0264  1.9051 ?              ?         
1 1 1 -23 10 10 o 7.7349  2.7439 0.0000  0.0000  ?       ?       0.7530  0.5337  ?       ?      7.7349  2.7439 ?              ?         
1 1 1 -23 11 1  o 8.1277  1.6556 0.7500  0.1988  0.7063  0.3625  0.8030  0.4401  7.8994  2.2093 8.3559  2.4663 -0.4564466     3.311139  
1 1 1 -23 11 2  o 6.5443  1.5297 0.4517  0.1675  0.3310  0.3921  0.5418  0.2924  6.1004  2.3205 6.9882  1.9937 -0.8878174     3.059384  
1 1 1 -23 11 3  o 7.1572  1.8301 0.5167  0.2311  0.3734  0.3936  0.7205  0.5597  6.2846  2.3408 8.0299  2.8138 -1.745342      3.660140  
1 1 1 -23 11 4  o 21.655  3.7893 7.5833  1.1557  7.5195  2.3089  7.6473  2.3138  21.528  5.3735 21.781  5.3444 -0.2528210     7.578688  
1 1 1 -23 11 5  o 14.156  1.7654 2.3012  0.3415  2.8171  0.7036  1.8145  0.6637  15.983  2.2009 12.328  2.7608 3.655073       3.530743  
1 1 1 -23 11 6  f 13.304  1.5111 1.9299  0.2724  2.6121  0.6387  1.4227  0.4749  15.425  2.0703 11.182  2.2017 4.242555       3.022190  
1 1 1 -23 11 7  o 3.2631  1.4721 0.0000  0.0000  ?       ?       -0.0848 0.2035  ?       ?      3.2631  1.4721 ?              ?         
1 1 1 -23 11 8  o 7.8303  2.4885 0.0000  0.0000  ?       ?       0.7340  0.4374  ?       ?      7.8303  2.4885 ?              ?         
1 1 1 -23 11 9  o 4.3105  1.7153 0.0000  0.0000  ?       ?       0.1332  0.2212  ?       ?      4.3105  1.7153 ?              ?         
1 1 1 -23 11 10 o 6.7655  2.0623 0.0000  0.0000  ?       ?       0.5442  0.3043  ?       ?      6.7655  2.0623 ?              ?         
1 1 1 -23 12 1  o 5.9670  1.4577 0.3651  0.1487  0.4114  0.3245  0.3260  0.2744  6.2606  2.1473 5.6735  1.9720 0.5871029      2.915440  
1 1 1 -23 12 2  o 5.3669  1.5140 0.1778  0.1684  0.3882  0.4130  0.0329  0.2844  6.3852  2.3939 4.3486  1.8542 2.036580       3.027984  
1 1 1 -23 12 3  f 10.490  2.0370 1.3384  0.3106  1.3321  0.5830  1.3456  0.6646  10.541  2.7403 10.440  3.0147 0.1003551      4.074001  
1 1 1 -23 12 4  o 6.9725  1.4972 0.5121  0.1793  0.8436  0.3524  0.1688  0.3649  8.6350  2.0655 5.3099  2.1680 3.325121       2.994416  
1 1 1 -23 12 5  o 6.7868  1.4429 0.5153  0.1504  0.4577  0.3120  0.5689  0.2903  6.4635  2.1057 7.1100  1.9733 -0.6465054     2.885798  
1 1 1 -23 12 6  o 6.3965  2.2535 0.0000  0.0000  ?       ?       0.4338  0.3594  ?       ?      6.3965  2.2535 ?              ?         
1 1 1 -23 12 7  o 16.777  6.2193 0.0000  0.0000  ?       ?       7.2150  2.7723  ?       ?      16.777  6.2193 ?              ?         
1 1 1 -23 12 8  o 9.8581  3.0918 0.0000  0.0000  ?       ?       1.3200  0.6775  ?       ?      9.8581  3.0918 ?              ?         
1 1 1 -23 12 9  o 7.4017  2.1785 0.0000  0.0000  ?       ?       0.6555  0.3439  ?       ?      7.4017  2.1785 ?              ?         
1 1 1 -23 12 10 o 3.5976  1.6394 0.0000  0.0000  ?       ?       -0.1048 0.2620  ?       ?      3.5976  1.6394 ?              ?         
1 1 1 -23 13 1  o 10.111  1.6274 1.1831  0.2279  1.2832  0.4634  1.0861  0.4486  10.564  2.2591 9.6575  2.3432 0.9070444      3.254817  
1 1 1 -23 13 2  o 16.937  1.9832 3.4743  0.4345  3.9609  0.7745  2.8522  0.9900  19.024  2.0354 14.850  3.4043 4.174589       3.966417  
1 1 1 -23 13 3  o 8.9259  1.7728 0.9110  0.2195  0.7839  0.3515  1.1222  0.5845  8.2836  2.1141 9.5682  2.8464 -1.284588      3.545631  
1 1 1 -23 13 4  o 17.853  4.1715 6.7052  1.2643  5.7398  2.6026  7.6173  2.4588  15.776  5.9850 19.931  5.8125 -4.154744      8.342954  
1 1 1 -23 13 5  o 17.366  4.2269 0.0000  0.0000  ?       ?       4.4345  1.4563  ?       ?      17.366  4.2269 ?              ?         
1 1 1 -23 13 6  o 8.1741  2.5811 0.0000  0.0000  ?       ?       0.8027  0.4712  ?       ?      8.1741  2.5811 ?              ?         
1 1 1 -23 13 7  o 9.2620  2.7289 0.0000  0.0000  ?       ?       1.0903  0.5393  ?       ?      9.2620  2.7289 ?              ?         
1 1 1 -23 13 8  f 4.3171  1.7987 0.0000  0.0000  ?       ?       0.0890  0.2576  ?       ?      4.3171  1.7987 ?              ?         
1 1 1 -23 13 9  o 13.579  3.8697 0.0000  0.0000  ?       ?       3.0301  1.1022  ?       ?      13.579  3.8697 ?              ?         
1 1 1 -23 14 1  o 8.9539  2.1749 0.0000  0.0000  ?       ?       0.9258  0.3862  ?       ?      8.9539  2.1749 ?              ?         
1 1 1 -23 14 2  o 16.058  3.0199 0.0000  0.0000  ?       ?       3.1965  0.9342  ?       ?      16.058  3.0199 ?              ?         
1 1 1 -23 14 3  o 4.4663  1.6136 0.0000  0.0000  ?       ?       0.1849  0.1853  ?       ?      4.4663  1.6136 ?              ?         
1 1 1 -23 14 4  o 15.781  3.4534 0.0000  0.0000  ?       ?       3.2979  1.0601  ?       ?      15.781  3.4534 ?              ?         
1 1 1 -23 14 5  o 9.5463  2.5322 0.0000  0.0000  ?       ?       1.1062  0.4915  ?       ?      9.5463  2.5322 ?              ?         
1 1 1 -23 14 6  o 8.9526  3.1646 0.0000  0.0000  ?       ?       1.0727  0.7093  ?       ?      8.9526  3.1646 ?              ?         
1 1 1 -23 14 7  o 5.8103  2.0709 0.0000  0.0000  ?       ?       0.3615  0.3043  ?       ?      5.8103  2.0709 ?              ?         
1 1 1 -23 14 8  o 7.3510  2.6377 0.0000  0.0000  ?       ?       0.6677  0.4944  ?       ?      7.3510  2.6377 ?              ?         
1 1 1 -23 15 1  o 5.0225  1.7133 0.0000  0.0000  ?       ?       0.2601  0.2065  ?       ?      5.0225  1.7133 ?              ?         
1 1 1 -23 15 2  o 5.2824  1.7160 0.0000  0.0000  ?       ?       0.2981  0.2072  ?       ?      5.2824  1.7160 ?              ?         
1 1 1 -23 15 3  f 8.6009  2.7695 0.0000  0.0000  ?       ?       0.9198  0.5405  ?       ?      8.6009  2.7695 ?              ?         
1 1 1 -23 15 4  o 6.6535  2.4872 0.0000  0.0000  ?       ?       0.4728  0.4452  ?       ?      6.6535  2.4872 ?              ?         
1 1 1 -23 15 5  o 7.0100  2.6085 0.0000  0.0000  ?       ?       0.5578  0.4886  ?       ?      7.0100  2.6085 ?              ?         
1 1 1 -23 15 6  o 5.8792  2.1047 0.0000  0.0000  ?       ?       0.3708  0.3146  ?       ?      5.8792  2.1047 ?              ?         
1 1 1 -23 15 7  o 7.0695  2.1175 0.0000  0.0000  ?       ?       0.5949  0.3227  ?       ?      7.0695  2.1175 ?              ?         
1 1 1 -23 15 8  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -23 16 1  o 4.4176  1.7409 0.0000  0.0000  ?       ?       0.1484  0.2259  ?       ?      4.4176  1.7409 ?              ?         
1 1 1 -23 16 2  o 6.7180  2.2925 0.0000  0.0000  ?       ?       0.5209  0.3698  ?       ?      6.7180  2.2925 ?              ?         
1 1 1 -23 16 3  o 9.6815  2.2401 0.0000  0.0000  ?       ?       1.1195  0.4255  ?       ?      9.6815  2.2401 ?              ?         
1 1 1 -23 16 4  o 4.3843  1.6384 0.0000  0.0000  ?       ?       0.1730  0.1932  ?       ?      4.3843  1.6384 ?              ?         
1 1 1 -23 16 5  o 5.8126  2.0828 0.0000  0.0000  ?       ?       0.3615  0.3082  ?       ?      5.8126  2.0828 ?              ?         
1 1 1 -23 16 6  o 6.2235  2.3297 0.0000  0.0000  ?       ?       0.4213  0.3909  ?       ?      6.2235  2.3297 ?              ?         
1 1 1 -23 16 7  o 10.031  3.7143 0.0000  0.0000  ?       ?       1.7708  0.9883  ?       ?      10.031  3.7143 ?              ?         
1 1 1 -23 17 1  o 8.4739  1.9347 0.0000  0.0000  ?       ?       0.8338  0.3208  ?       ?      8.4739  1.9347 ?              ?         
1 1 1 -23 17 2  o 4.8266  1.7169 0.0000  0.0000  ?       ?       0.2349  0.2091  ?       ?      4.8266  1.7169 ?              ?         
1 1 1 -23 17 3  o 9.4630  2.9427 0.0000  0.0000  ?       ?       1.2094  0.6154  ?       ?      9.4630  2.9427 ?              ?         
1 1 1 -23 17 4  o 6.9913  2.6170 0.0000  0.0000  ?       ?       0.5736  0.4932  ?       ?      6.9913  2.6170 ?              ?         
1 1 1 -23 17 5  o 3.7623  1.6379 0.0000  0.0000  ?       ?       0.0046  0.2306  ?       ?      3.7623  1.6379 ?              ?         
1 1 1 -23 17 6  o 7.9934  2.5271 0.0000  0.0000  ?       ?       0.8439  0.4515  ?       ?      7.9934  2.5271 ?              ?         
1 1 1 -23 18 1  o 7.4391  2.2623 0.0000  0.0000  ?       ?       0.6886  0.3665  ?       ?      7.4391  2.2623 ?              ?         
1 1 1 -23 18 2  o 3.5754  1.5120 0.0000  0.0000  ?       ?       0.0394  0.1865  ?       ?      3.5754  1.5120 ?              ?         
1 1 1 -23 18 3  o 4.9572  1.7759 0.0000  0.0000  ?       ?       0.2560  0.2240  ?       ?      4.9572  1.7759 ?              ?         
1 1 1 -23 18 4  o 4.9518  2.0480 0.0000  0.0000  ?       ?       0.1756  0.3302  ?       ?      4.9518  2.0480 ?              ?         
1 1 1 -22 0  1  o 45.811  3.7978 22.506  3.4333  22.506  3.4333  22.506  3.4333  45.811  3.7978 45.811  3.7978 -0.000000      0.000000  
1 1 1 -22 0  2  o 5.5108  2.3172 0.4355  0.2555  0.4355  0.2555  0.4355  0.2555  5.5108  2.3172 5.5108  2.3172 -0.000000      0.000000  
1 1 1 -22 0  3  o 5.6446  2.9668 0.4827  0.4386  0.4827  0.4386  0.4827  0.4386  5.6446  2.9668 5.6446  2.9668 -0.000000      0.000000  
1 1 1 -22 0  4  o 7.2542  3.1860 0.7785  0.4797  0.7785  0.4797  0.7785  0.4797  7.2542  3.1860 7.2542  3.1860 0.000000       0.000000  
1 1 1 -22 0  5  o 22.163  1.3278 4.9995  0.5842  4.9995  0.5842  4.9995  0.5842  22.163  1.3278 22.163  1.3278 -0.000000      0.000000  
1 1 1 -22 0  6  o 5.8620  2.4931 0.4977  0.2951  0.4977  0.2951  0.4977  0.2951  5.8620  2.4931 5.8620  2.4931 0.000000       0.000000  
1 1 1 -22 0  7  o 3.0872  1.9796 0.0359  0.2668  0.0359  0.2668  0.0359  0.2668  3.0872  1.9796 3.0872  1.9796 0.000000       0.000000  
1 1 1 -22 0  8  o 10.067  2.5287 1.2123  0.4398  1.2123  0.4398  1.2123  0.4398  10.067  2.5287 10.067  2.5287 0.000000       0.000000  
1 1 1 -22 0  9  o 5.7160  3.1653 0.4933  0.5224  0.4933  0.5224  0.4933  0.5224  5.7160  3.1653 5.7160  3.1653 -0.000000      0.000000  
1 1 1 -22 0  10 o 4.2375  2.4781 0.2398  0.3441  0.2398  0.3441  0.2398  0.3441  4.2375  2.4781 4.2375  2.4781 0.000000       0.000000  
1 1 1 -22 0  11 o 23.287  3.4200 6.1512  1.5309  6.1512  1.5309  6.1512  1.5309  23.287  3.4200 23.287  3.4200 -0.000000      0.000000  
1 1 1 -22 0  12 o 7.4725  3.6477 0.9339  0.6376  0.9339  0.6376  0.9339  0.6376  7.4725  3.6477 7.4725  3.6477 0.000000       0.000000  
1 1 1 -22 0  13 o 25.071  8.2318 12.303  3.6472  12.303  3.6472  12.303  3.6472  25.071  8.2318 25.071  8.2318 -0.000000      0.000000  
1 1 1 -22 0  14 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -22 1  1  o 21.010  1.5242 4.5968  0.4304  4.7481  0.7383  4.3853  1.0322  21.557  1.7123 20.463  2.5220 1.093410       3.048380  
1 1 1 -22 1  2  o 29.945  1.6943 9.3483  0.7168  9.4459  1.4049  9.2466  1.4636  30.137  2.3309 29.753  2.4595 0.3846092      3.388545  
1 1 1 -22 1  3  o 16.197  1.3018 2.6177  0.2807  3.0712  0.7337  2.3366  0.4546  17.236  2.1285 15.159  1.4995 2.076482       2.603664  
1 1 1 -22 1  4  o 6.8934  1.6550 0.4632  0.1900  0.5057  0.4315  0.4297  0.3396  7.2026  2.4757 6.5841  2.1971 0.6185398      3.310021  
1 1 1 -22 1  5  o 29.758  1.9168 9.3870  0.8049  9.2522  1.5449  9.5336  1.6803  29.598  2.6099 29.919  2.8081 -0.3216896     3.833685  
1 1 1 -22 1  6  o 15.090  1.4180 2.3489  0.3014  2.0743  0.5677  2.6598  0.6427  14.153  2.0055 16.027  2.0052 -1.873707      2.836009  
1 1 1 -22 1  7  o 15.124  1.9251 2.4880  0.3913  2.4410  0.8945  2.5245  0.6955  14.723  3.1316 15.525  2.2399 -0.8025932     3.850154  
1 1 1 -22 1  8  o 5.5295  1.4183 0.2705  0.1432  0.2928  0.2948  0.2494  0.2784  5.6782  2.0367 5.3807  1.9745 0.2974887      2.836657  
1 1 1 -22 1  9  o 5.8717  1.6086 0.2257  0.1979  0.3942  0.3714  0.0335  0.4237  6.4461  2.2887 5.2973  2.2610 1.148845       3.217247  
1 1 1 -22 1  10 o 7.5380  1.5643 0.5616  0.1661  0.9910  0.4719  0.3284  0.2563  9.3730  2.4790 5.7031  1.9086 3.669913       3.128576  
1 1 1 -22 1  11 o 7.2485  1.6623 0.5617  0.1876  0.6614  0.4673  0.4949  0.3134  7.7482  2.5771 6.7488  2.1002 0.9994664      3.324511  
1 1 1 -22 1  12 o 6.9385  1.6465 0.4682  0.2000  0.8861  0.4621  0.1492  0.3528  8.6956  2.5145 5.1813  2.1264 3.514335       3.293029  
1 1 1 -22 1  13 o 11.723  2.0639 1.7338  0.3377  1.7829  0.5995  1.6704  0.7736  12.223  2.5370 11.223  3.2563 1.000724       4.127886  
1 1 1 -22 1  14 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -22 2  1  o 14.063  1.8144 2.1468  0.3459  1.3582  0.6666  2.9975  0.7190  11.096  2.9515 17.031  2.1110 -5.934496      3.628747  
1 1 1 -22 2  2  o 7.3528  1.6337 0.4738  0.2198  -0.0146 0.4463  0.9477  0.4330  5.3376  2.3005 9.3681  2.3202 -4.030445      3.267377  
1 1 1 -22 2  3  f 9.0578  1.8585 0.8435  0.2620  1.3270  0.5840  0.4501  0.4751  11.015  2.6741 7.1005  2.5818 3.914649       3.717048  
1 1 1 -22 2  4  o 28.128  1.5001 8.1931  0.5908  8.1717  1.2829  8.2114  1.0951  28.015  2.2896 28.242  1.9389 -0.2264862     3.000232  
1 1 1 -22 2  5  o 7.4058  1.5981 0.5763  0.1830  0.6216  0.3450  0.5250  0.3899  7.6293  2.1622 7.1824  2.3539 0.4469032      3.196260  
1 1 1 -22 2  6  o 14.485  1.6424 2.2345  0.3265  1.9757  0.6574  2.4899  0.6486  13.490  2.5300 15.480  2.0951 -1.990519      3.284861  
1 1 1 -22 2  7  o 10.971  1.3953 1.1787  0.1989  1.7539  0.5550  0.8575  0.3100  12.963  2.1408 8.9779  1.7900 3.985521       2.790570  
1 1 1 -22 2  8  o 19.118  2.0725 4.0825  0.5302  3.5368  1.1473  4.5514  0.9858  17.532  3.3931 20.704  2.3806 -3.172525      4.144961  
1 1 1 -22 2  9  o 15.254  1.7768 2.4870  0.3692  3.2480  0.8387  1.8887  0.6595  17.456  2.4022 13.052  2.6187 4.404490       3.553633  
1 1 1 -22 2  10 o 10.097  1.8606 1.0470  0.2486  1.8524  0.7254  0.6270  0.3783  12.629  2.9269 7.5660  2.2981 5.062738       3.721270  
1 1 1 -22 2  11 o 7.9010  1.3422 0.6668  0.1488  1.0051  0.3498  0.4163  0.2591  9.5851  1.8919 6.2168  1.9045 3.368258       2.684437  
1 1 1 -22 2  12 o 6.7718  1.4260 0.5091  0.1465  0.5549  0.3067  0.4673  0.2806  7.0372  2.0529 6.5064  1.9797 0.5307450      2.851996  
1 1 1 -22 2  13 o 9.5630  2.4255 0.0000  0.0000  ?       ?       1.0918  0.4648  ?       ?      9.5630  2.4255 ?              ?         
1 1 1 -22 2  14 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -22 3  1  o 11.637  1.8728 1.4828  0.3015  1.3390  0.6222  1.6179  0.5848  11.034  2.8109 12.239  2.4757 -1.204825      3.745691  
1 1 1 -22 3  2  o 14.535  1.3928 2.1799  0.2845  2.0833  0.5967  2.2680  0.5438  14.197  2.1016 14.872  1.8282 -0.6751537     2.785516  
1 1 1 -22 3  3  o 10.522  1.7236 1.1994  0.2515  1.1369  0.4864  1.2663  0.5205  10.241  2.4120 10.803  2.4629 -0.5621176     3.447276  
1 1 1 -22 3  4  o 33.255  2.5900 12.273  1.2098  12.828  2.3200  11.668  2.5280  34.279  3.3841 32.231  3.9217 2.047661       5.179952  
1 1 1 -22 3  5  o 35.576  1.7735 13.339  0.8915  13.881  1.7748  12.792  1.7911  36.350  2.4412 34.802  2.5733 1.547531       3.547047  
1 1 1 -22 3  6  o 28.749  1.7767 8.7336  0.7219  8.2975  1.4231  9.1827  1.4652  28.003  2.5411 29.495  2.4838 -1.492001      3.553330  
1 1 1 -22 3  7  o 24.386  1.8325 6.3427  0.6304  6.6681  1.2413  6.0069  1.2808  25.088  2.4738 23.683  2.7041 1.405388       3.664900  
1 1 1 -22 3  8  o 16.713  1.8934 3.0455  0.4286  2.2182  0.8000  4.0002  0.9233  14.022  2.9461 19.404  2.3792 -5.381986      3.786837  
1 1 1 -22 3  9  o 17.439  1.6817 3.2144  0.4102  3.5860  0.9211  2.9159  0.7396  18.274  2.5202 16.604  2.2272 1.669933       3.363309  
1 1 1 -22 3  10 o 7.9211  1.7279 0.6849  0.2084  0.7016  0.3488  0.6602  0.5178  7.9662  2.1424 7.8759  2.7115 0.9025431E-01  3.455727  
1 1 1 -22 3  11 o 15.639  1.7162 2.7230  0.3669  3.3651  0.7849  2.1594  0.6889  17.564  2.2344 13.715  2.6056 3.849081       3.432461  
1 1 1 -22 3  12 o 6.4762  1.6717 0.3867  0.1811  0.2197  0.2778  0.6991  0.5199  5.1132  1.9509 7.8392  2.7153 -2.725998      3.343476  
1 1 1 -22 3  13 o 7.1059  2.4680 0.0000  0.0000  ?       ?       0.5738  0.4298  ?       ?      7.1059  2.4680 ?              ?         
1 1 1 -22 3  14 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -22 4  1  o 21.621  1.1684 4.7891  0.3534  4.9573  0.6606  4.5957  0.7599  22.071  1.4965 21.171  1.7947 0.9003143      2.336741  
1 1 1 -22 4  2  o 5.6592  1.4288 0.2482  0.1510  0.4006  0.2381  -0.0159 0.4126  6.1899  1.8101 5.1285  2.2113 1.061437       2.857647  
1 1 1 -22 4  3  o 14.545  1.7007 2.2526  0.3317  2.1632  0.7516  2.3232  0.5936  14.080  2.7677 15.011  1.9774 -0.9313354     3.401492  
1 1 1 -22 4  4  o 17.034  1.4310 3.0057  0.3436  2.7881  0.6965  3.2174  0.6780  16.396  2.1239 17.672  1.9183 -1.275461      2.861945  
1 1 1 -22 4  5  o 43.968  2.5878 21.578  1.6083  21.694  3.1712  21.459  3.2633  44.174  3.5895 43.761  3.7285 0.4131355      5.175539  
1 1 1 -22 4  6  o 27.240  1.6915 7.8085  0.6515  7.7840  1.2905  7.8336  1.3159  27.209  2.3715 27.272  2.4126 -0.6336403E-01 3.382986  
1 1 1 -22 4  7  o 26.150  1.9917 7.3954  0.7165  7.2273  1.6309  7.5272  1.2780  25.618  3.1832 26.682  2.3949 -1.063883      3.983468  
1 1 1 -22 4  8  o 5.4102  1.4618 0.2045  0.1596  0.3459  0.3303  0.0724  0.3086  6.0777  2.1585 4.7427  1.9719 1.335069       2.923589  
1 1 1 -22 4  9  o 17.124  2.5857 3.6324  0.6122  4.6555  1.0924  2.3278  1.3929  20.725  2.6354 13.522  4.4494 7.203002       5.171314  
1 1 1 -22 4  10 o 6.0665  1.5650 0.3382  0.1690  0.3686  0.4153  0.3174  0.2851  6.4122  2.4012 5.7208  2.0078 0.6913228      3.130010  
1 1 1 -22 4  11 o 18.830  2.6412 4.7286  0.6492  5.6996  1.1165  3.3797  1.5510  22.614  2.4686 15.046  4.6702 7.568048       5.282499  
1 1 1 -22 4  12 o 7.8328  1.3662 0.6791  0.1495  0.8598  0.3373  0.5354  0.2685  8.7436  1.9755 6.9219  1.8877 1.821679       2.732363  
1 1 1 -22 4  13 o 5.2414  2.0272 0.0000  0.0000  ?       ?       0.2367  0.3028  ?       ?      5.2414  2.0272 ?              ?         
1 1 1 -22 4  14 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -22 5  1  o 14.392  1.5437 2.1004  0.3025  2.5025  0.7529  1.8302  0.5057  15.450  2.4365 13.334  1.8963 2.115487       3.087438  
1 1 1 -22 5  2  o 10.571  1.8119 1.2227  0.2682  1.2967  0.5201  1.1440  0.5537  10.927  2.4418 10.216  2.6776 0.7114191      3.623788  
1 1 1 -22 5  3  o 20.354  1.4076 4.2721  0.4047  4.4936  0.8412  4.0668  0.7799  20.853  2.0169 19.854  1.9641 0.9986248      2.815196  
1 1 1 -22 5  4  o 6.6708  1.6976 0.3357  0.1964  0.7576  0.5313  0.0885  0.3114  8.4923  2.7471 4.8494  1.9953 3.642856       3.395299  
1 1 1 -22 5  5  o 19.382  1.4269 3.8304  0.3801  3.4457  0.6511  4.3701  0.9132  18.307  1.7781 20.457  2.2320 -2.149738      2.853726  
1 1 1 -22 5  6  o 39.480  3.0324 18.270  1.6883  18.092  3.4991  18.435  3.2622  39.026  4.4831 39.934  4.0845 -0.9083862     6.064795  
1 1 1 -22 5  7  o 16.117  1.5984 2.7496  0.3607  2.9813  0.6931  2.4983  0.7521  16.901  2.0505 15.334  2.4526 1.567383       3.196856  
1 1 1 -22 5  8  o 9.1361  1.9234 0.9159  0.2668  1.0999  0.5731  0.7556  0.4994  9.9062  2.7799 8.3660  2.6589 1.540187       3.846765  
1 1 1 -22 5  9  o 10.666  1.8619 1.2896  0.2858  1.6772  0.5723  0.9028  0.5711  12.329  2.4067 9.0037  2.8416 3.325465       3.723831  
1 1 1 -22 5  10 o 18.029  1.8162 3.5773  0.4621  3.7896  0.9719  3.3847  0.8810  18.499  2.6268 17.558  2.5087 0.9411812      3.632332  
1 1 1 -22 5  11 o 7.5524  1.5550 0.6099  0.1833  0.9820  0.4152  0.3157  0.3282  9.2914  2.2541 5.8133  2.1427 3.478173       3.110053  
1 1 1 -22 5  12 o 9.8015  1.7367 1.1345  0.2411  1.2626  0.4828  1.0068  0.4817  10.407  2.3716 9.1961  2.5376 1.210824       3.473305  
1 1 1 -22 5  13 o 8.9435  2.4259 0.0000  0.0000  ?       ?       0.9720  0.4449  ?       ?      8.9435  2.4259 ?              ?         
1 1 1 -22 5  14 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -22 6  1  f 6.4297  1.5452 0.3982  0.1623  0.4340  0.4028  0.3741  0.2718  6.7765  2.3857 6.0829  1.9644 0.6935730      3.090381  
1 1 1 -22 6  2  o 16.790  1.2861 2.8971  0.3041  3.3061  0.6297  2.5152  0.5880  17.952  1.7539 15.628  1.8814 2.323518       2.572120  
1 1 1 -22 6  3  o 5.8377  1.5508 0.2516  0.1788  0.0946  0.3567  0.4093  0.3584  5.1516  2.1295 6.5238  2.2550 -1.372167      3.101583  
1 1 1 -22 6  4  o 5.4589  1.4485 0.2363  0.1514  0.2787  0.3165  0.1974  0.2903  5.7221  2.1046 5.1958  1.9907 0.5263081      2.896938  
1 1 1 -22 6  5  o 18.155  1.4397 3.3955  0.3651  4.2838  0.8015  2.6524  0.6706  20.341  1.9703 15.968  2.0996 4.372223       2.879327  
1 1 1 -22 6  6  o 9.9132  1.7819 1.0384  0.2350  0.8778  0.3744  1.3092  0.6314  9.0058  2.1128 10.821  2.8700 -1.814853      3.563860  
1 1 1 -22 6  7  o 10.331  1.9787 1.1975  0.2963  1.2643  0.5996  1.1322  0.5859  10.610  2.7889 10.052  2.8077 0.5577621      3.957381  
1 1 1 -22 6  8  o 7.2197  1.6255 0.4950  0.1849  0.8967  0.4727  0.2369  0.3037  9.0077  2.5239 5.4317  2.0493 3.576008       3.251054  
1 1 1 -22 6  9  o 10.795  1.4519 1.1881  0.2110  2.0878  0.5414  0.6135  0.3458  14.095  1.9206 7.4950  2.1779 6.600200       2.903769  
1 1 1 -22 6  10 o 13.328  1.5528 1.9523  0.2804  2.4742  0.5788  1.4619  0.5439  15.293  1.8922 11.363  2.4625 3.929878       3.105551  
1 1 1 -22 6  11 o 6.1070  1.4023 0.3920  0.1421  0.2762  0.3163  0.4864  0.2580  5.5731  2.0939 6.6409  1.8659 -1.067831      2.804658  
1 1 1 -22 6  12 o 7.0154  1.8096 0.5248  0.2327  0.5417  0.4957  0.5100  0.4386  7.1306  2.6326 6.9003  2.4835 0.2303534      3.619181  
1 1 1 -22 6  13 o 10.581  2.9731 0.0000  0.0000  ?       ?       1.4834  0.6551  ?       ?      10.581  2.9731 ?              ?         
1 1 1 -22 6  14 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -22 7  1  o 18.075  1.4795 3.2298  0.3616  4.7862  0.9315  2.2422  0.5911  21.436  2.1728 14.715  2.0086 6.720949       2.958940  
1 1 1 -22 7  2  o 7.4664  1.3886 0.6016  0.1506  0.4564  0.3362  0.7194  0.2726  6.7027  2.1861 8.2302  1.7128 -1.527517      2.777189  
1 1 1 -22 7  3  o 18.491  2.1116 3.6824  0.5512  3.9314  1.1562  3.4556  1.0533  19.067  3.0321 17.916  2.9395 1.150223       4.223114  
1 1 1 -22 7  4  o 16.168  1.3371 2.7096  0.3036  2.4892  0.6278  2.9159  0.5880  15.492  2.0263 16.845  1.7452 -1.353583      2.674239  
1 1 1 -22 7  5  o 12.403  1.6031 1.5338  0.2612  2.2975  0.7087  1.0880  0.4138  14.762  2.4005 10.043  2.1252 4.719418       3.206125  
1 1 1 -22 7  6  o 14.191  1.7256 2.1249  0.3331  2.8462  0.7708  1.5759  0.5867  16.414  2.3480 11.968  2.5294 4.446157       3.451236  
1 1 1 -22 7  7  o 24.069  1.8679 6.2605  0.6139  6.3921  1.0805  6.0874  1.4218  24.632  2.1932 23.506  3.0243 1.126230       3.735893  
1 1 1 -22 7  8  o 17.106  2.1135 3.2964  0.4926  3.8578  0.9729  2.7206  0.9980  18.925  2.5704 15.286  3.3557 3.638911       4.226968  
1 1 1 -22 7  9  o 9.8168  2.1055 1.1136  0.3161  1.0960  0.5884  1.1340  0.6833  9.7568  2.8427 9.8769  3.1066 -0.1201353     4.210931  
1 1 1 -22 7  10 o 6.4081  1.7548 0.3422  0.2263  0.2931  0.4915  0.3841  0.4195  6.3616  2.5477 6.4546  2.4140 -0.9297609E-01 3.509694  
1 1 1 -22 7  11 o 10.912  2.0787 1.4565  0.3293  1.5929  0.6552  1.3187  0.6622  11.475  2.8614 10.349  3.0159 1.125534       4.157303  
1 1 1 -22 7  12 o 8.7999  3.1760 0.0000  0.0000  ?       ?       0.9552  0.7178  ?       ?      8.7999  3.1760 ?              ?         
1 1 1 -22 7  13 o 12.172  3.8747 0.0000  0.0000  ?       ?       2.3547  1.0601  ?       ?      12.172  3.8747 ?              ?         
1 1 1 -22 7  14 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -22 8  1  o 5.1144  1.5741 -0.0354 0.2092  -0.0334 0.4748  -0.0369 0.3738  5.4233  2.3556 4.8056  2.0887 0.6177306      3.148292  
1 1 1 -22 8  2  o 6.1024  1.3609 0.3379  0.1389  0.6410  0.3207  0.1064  0.2450  7.7215  2.0440 4.4833  1.7973 3.238204       2.721780  
1 1 1 -22 8  3  o 7.7532  1.8240 0.6074  0.2274  0.6057  0.5695  0.6086  0.3786  7.9332  2.8324 7.5732  2.2989 0.3600450      3.647940  
1 1 1 -22 8  4  o 19.030  1.9067 3.8720  0.5105  4.4222  1.0478  3.3493  0.9956  20.406  2.5674 17.653  2.8198 2.753078       3.813497  
1 1 1 -22 8  5  o 19.600  2.1000 4.3539  0.5130  4.9008  0.8694  3.5667  1.2514  21.709  2.0024 17.490  3.6920 4.219137       4.200074  
1 1 1 -22 8  6  o 12.136  1.8532 1.6022  0.2962  1.8177  0.7440  1.4596  0.4921  12.658  2.9840 11.615  2.1986 1.043714       3.706491  
1 1 1 -22 8  7  o 6.4504  1.4956 0.4190  0.1606  0.5167  0.2959  0.3031  0.3511  6.9480  2.0134 5.9528  2.2121 0.9952650      2.991154  
1 1 1 -22 8  8  o 11.882  1.7346 1.5497  0.2781  1.7672  0.6301  1.3779  0.4978  12.574  2.5942 11.189  2.3034 1.385183       3.469182  
1 1 1 -22 8  9  o 13.224  1.8673 1.9802  0.3359  1.8790  0.6354  2.0937  0.7125  12.908  2.5520 13.540  2.7267 -0.6315384     3.734639  
1 1 1 -22 8  10 o 9.0676  1.9779 0.9477  0.2702  0.8664  0.4559  1.0661  0.6634  8.6798  2.4937 9.4553  3.0708 -0.7754612     3.955735  
1 1 1 -22 8  11 o 9.7024  1.7327 1.0989  0.2388  0.9125  0.4560  1.3038  0.5012  8.8177  2.4815 10.587  2.4190 -1.769389      3.465428  
1 1 1 -22 8  12 o 4.4109  1.7595 0.0000  0.0000  ?       ?       0.1306  0.2333  ?       ?      4.4109  1.7595 ?              ?         
1 1 1 -22 8  13 o 7.6326  2.5677 0.0000  0.0000  ?       ?       0.7188  0.4639  ?       ?      7.6326  2.5677 ?              ?         
1 1 1 -22 9  1  o 24.459  2.6940 7.0839  0.8442  8.5993  1.5383  5.2408  1.8709  28.343  2.7136 20.575  4.6547 7.768356       5.387951  
1 1 1 -22 9  2  o 16.727  1.3754 2.8398  0.3190  2.1523  0.5585  3.7554  0.7437  14.416  1.9370 19.037  1.9532 -4.620973      2.750841  
1 1 1 -22 9  3  o 21.085  2.0614 4.7619  0.6076  5.9433  1.3487  3.7932  1.1059  23.465  2.8739 18.706  2.9560 4.758688       4.122778  
1 1 1 -22 9  4  o 8.8409  1.5999 0.8621  0.2092  1.1414  0.3890  0.5370  0.4526  10.335  1.9529 7.3465  2.5346 2.988708       3.199710  
1 1 1 -22 9  5  o 9.0628  1.6534 0.8883  0.2178  1.2395  0.4718  0.5873  0.4045  10.656  2.2801 7.4700  2.3949 3.185541       3.306708  
1 1 1 -22 9  6  o 14.025  1.7637 2.1131  0.3374  2.8496  0.7525  1.5146  0.6116  16.407  2.2933 11.644  2.6801 4.762557       3.527328  
1 1 1 -22 9  7  o 19.586  1.6306 4.0759  0.4506  3.7226  0.8915  4.4369  0.9110  18.687  2.3854 20.485  2.2237 -1.797525      3.261134  
1 1 1 -22 9  8  o 18.137  2.2136 3.7758  0.5555  3.9675  1.1632  3.6005  1.0633  18.390  3.2805 17.884  2.9729 0.5062122      4.427227  
1 1 1 -22 9  9  o 6.0488  1.5519 0.3434  0.1704  0.3080  0.3147  0.3851  0.3714  5.7695  2.1009 6.3282  2.2847 -0.5587149     3.103792  
1 1 1 -22 9  10 o 5.2004  1.2601 0.2630  0.1126  0.1772  0.2757  0.3222  0.1904  4.9186  1.9279 5.4823  1.6233 -0.5636358     2.520282  
1 1 1 -22 9  11 f 7.1018  1.7537 0.5050  0.2013  0.8991  0.5586  0.2831  0.3147  8.6419  2.8178 5.5618  2.0886 3.080083       3.507444  
1 1 1 -22 9  12 o 9.3321  2.0693 0.0000  0.0000  ?       ?       1.0058  0.3760  ?       ?      9.3321  2.0693 ?              ?         
1 1 1 -22 9  13 o 7.3403  2.6447 0.0000  0.0000  ?       ?       0.6569  0.4975  ?       ?      7.3403  2.6447 ?              ?         
1 1 1 -22 10 1  o 12.730  1.6823 1.7088  0.2762  1.9220  0.7226  1.5768  0.4472  13.111  2.8360 12.349  1.8107 0.7612057      3.364697  
1 1 1 -22 10 2  o 27.232  2.1741 8.1449  0.8326  9.2738  1.6990  7.0600  1.6327  29.213  2.9080 25.252  3.2328 3.960672       4.348260  
1 1 1 -22 10 3  o 15.265  1.7076 2.5140  0.3456  2.5933  0.6073  2.4092  0.8019  15.803  1.9214 14.727  2.8234 1.075713       3.415129  
1 1 1 -22 10 4  o 8.9904  1.6846 0.8144  0.2209  1.4911  0.5638  0.3786  0.3632  11.627  2.4964 6.3539  2.2626 5.272862       3.369201  
1 1 1 -22 10 5  o 18.499  1.9478 3.8849  0.4564  4.5859  0.8063  2.9704  1.0519  20.988  1.9209 16.009  3.3890 4.978506       3.895564  
1 1 1 -22 10 6  o 21.511  2.2584 5.2964  0.6367  6.0645  1.1632  4.3675  1.4065  23.838  2.4398 19.183  3.8012 4.654963       4.516811  
1 1 1 -22 10 7  o 23.154  1.9655 5.8541  0.6353  6.4482  1.4334  5.3812  1.1411  24.042  2.9811 22.266  2.5623 1.775667       3.930910  
1 1 1 -22 10 8  o 5.9332  1.3565 0.3602  0.1324  0.2553  0.3020  0.4422  0.2359  5.4693  2.0476 6.3970  1.7797 -0.9276609     2.712962  
1 1 1 -22 10 9  o 5.3229  1.3479 0.2551  0.1263  0.3852  0.3016  0.1613  0.2172  6.1131  2.0705 4.5328  1.7263 1.580362       2.695728  
1 1 1 -22 10 10 o 8.0832  1.3504 0.7213  0.1729  1.1920  0.3414  0.2380  0.3505  10.636  1.6048 5.5304  2.1722 5.105585       2.700708  
1 1 1 -22 10 11 o 14.105  3.8029 0.0000  0.0000  ?       ?       2.7896  1.0974  ?       ?      14.105  3.8029 ?              ?         
1 1 1 -22 10 12 o 8.5176  2.8307 0.0000  0.0000  ?       ?       0.9325  0.5638  ?       ?      8.5176  2.8307 ?              ?         
1 1 1 -22 10 13 o 5.1683  1.9664 0.0000  0.0000  ?       ?       0.2572  0.2816  ?       ?      5.1683  1.9664 ?              ?         
1 1 1 -22 11 1  o 13.912  1.7521 2.0878  0.3333  2.7246  0.7243  1.5451  0.6173  16.060  2.2548 11.764  2.6825 4.296868       3.504228  
1 1 1 -22 11 2  o 6.7056  1.4304 0.4550  0.1616  0.6805  0.2815  0.1510  0.3794  7.9570  1.8092 5.4541  2.2161 2.502890       2.860836  
1 1 1 -22 11 3  o 16.360  2.1988 3.0282  0.4889  3.1479  1.0300  2.9200  0.9306  16.612  3.2150 16.109  3.0004 0.5030346      4.397549  
1 1 1 -22 11 4  o 17.356  1.4062 3.1575  0.3427  2.9035  0.7093  3.3949  0.6629  16.623  2.1336 18.090  1.8324 -1.466894      2.812425  
1 1 1 -22 11 5  f 17.316  1.8715 3.3318  0.4254  4.7698  0.8952  2.0300  0.8104  21.316  2.0999 13.316  3.0985 7.999826       3.742988  
1 1 1 -22 11 6  o 13.955  1.4619 2.0481  0.2881  1.8906  0.5559  2.2176  0.5980  13.396  2.0748 14.513  2.0601 -1.117309      2.923788  
1 1 1 -22 11 7  o 11.759  1.9682 1.5917  0.3223  1.5669  0.6638  1.6150  0.6264  11.625  2.8688 11.893  2.6954 -0.2682238     3.936372  
1 1 1 -22 11 8  o 15.970  2.0337 2.9689  0.4312  3.2929  0.7754  2.5628  0.9715  17.463  2.2202 14.477  3.4081 2.986166       4.067428  
1 1 1 -22 11 9  o 6.5355  1.4630 0.3792  0.1194  0.8099  0.4509  0.2241  0.1624  8.3907  2.5008 4.6803  1.5191 3.710424       2.926046  
1 1 1 -22 11 10 o 9.9041  2.0027 1.1807  0.2890  1.3993  0.6743  1.0167  0.5058  10.578  3.0306 9.2299  2.6187 1.348303       4.005322  
1 1 1 -22 11 11 o 6.1531  2.1314 0.0000  0.0000  ?       ?       0.4049  0.3203  ?       ?      6.1531  2.1314 ?              ?         
1 1 1 -22 11 12 o 11.281  2.7023 0.0000  0.0000  ?       ?       1.6199  0.6026  ?       ?      11.281  2.7023 ?              ?         
1 1 1 -22 11 13 o 6.6880  2.5139 0.0000  0.0000  ?       ?       0.5420  0.4561  ?       ?      6.6880  2.5139 ?              ?         
1 1 1 -22 12 1  o 13.470  1.8342 2.0025  0.3365  2.2133  0.6950  1.8048  0.6522  14.196  2.5397 12.744  2.6471 1.452813       3.668414  
1 1 1 -22 12 2  o 5.3569  1.3733 0.2317  0.1407  0.0693  0.3067  0.3694  0.2600  4.7177  1.9639 5.9961  1.9201 -1.278408      2.746553  
1 1 1 -22 12 3  o 12.863  1.5107 1.7698  0.2665  1.9665  0.5253  1.5672  0.5408  13.744  1.9110 11.981  2.3403 1.762815       3.021391  
1 1 1 -22 12 4  o 10.438  1.6119 1.1440  0.2380  1.7868  0.5568  0.6643  0.4156  13.029  2.1369 7.8467  2.4137 5.182018       3.223718  
1 1 1 -22 12 5  o 19.034  2.9421 4.5213  0.7673  4.3505  1.6453  4.6705  1.4377  18.343  4.5104 19.725  3.7790 -1.382151      5.884292  
1 1 1 -22 12 6  o 21.955  2.1515 5.7153  0.5785  6.7883  1.0013  4.2469  1.3703  25.354  1.9746 18.556  3.8231 6.797501       4.302902  
1 1 1 -22 12 7  o 6.3332  1.5675 0.3789  0.1656  0.5779  0.4239  0.2514  0.2717  7.3529  2.4545 5.3136  1.9505 2.039337       3.135087  
1 1 1 -22 12 8  o 17.657  2.1207 3.7251  0.4958  2.9547  1.0689  4.3914  0.9246  15.304  3.5568 20.009  2.3104 -4.705420      4.241322  
1 1 1 -22 12 9  f 11.380  2.5988 1.7227  0.4803  1.4867  0.9553  1.9613  0.9658  10.636  3.6808 12.125  3.6697 -1.488991      5.197651  
1 1 1 -22 12 10 o 8.6237  1.6514 0.8126  0.1887  1.1800  0.5408  0.6158  0.2897  9.8619  2.6747 7.3855  1.9374 2.476418       3.302707  
1 1 1 -22 12 11 o 12.451  4.1592 0.0000  0.0000  ?       ?       2.5392  1.2171  ?       ?      12.451  4.1592 ?              ?         
1 1 1 -22 12 12 o 3.4799  1.4967 0.0000  0.0000  ?       ?       0.0117  0.1881  ?       ?      3.4799  1.4967 ?              ?         
1 1 1 -22 13 1  o 15.112  1.3663 2.3956  0.2848  3.1997  0.6101  1.6915  0.5342  17.562  1.7370 12.661  2.1095 4.900976       2.732658  
1 1 1 -22 13 2  f 18.787  2.0216 3.9811  0.5058  4.7080  0.9652  3.1808  1.0627  21.031  2.2948 16.543  3.3289 4.487602       4.043249  
1 1 1 -22 13 3  o 5.6680  1.4676 0.2839  0.1531  0.2887  0.2839  0.2782  0.3325  5.5939  1.9996 5.7421  2.1488 -0.1481962     2.935286  
1 1 1 -22 13 4  o 8.6449  1.6749 0.7843  0.2163  0.4082  0.3729  1.3039  0.5151  6.4825  2.2942 10.807  2.4408 -4.324821      3.349744  
1 1 1 -22 13 5  o 22.805  1.7340 5.6616  0.5563  6.4553  1.1397  4.9047  1.0867  24.458  2.3299 21.152  2.5688 3.305565       3.467989  
1 1 1 -22 13 6  o 9.5925  1.3758 0.7885  0.1799  2.2167  0.5831  0.1513  0.2602  14.439  2.0193 4.7457  1.8691 9.693683       2.751562  
1 1 1 -22 13 7  o 9.7708  1.8317 1.1055  0.2577  1.1792  0.4850  1.0220  0.5497  10.174  2.4161 9.3680  2.7536 0.8055773      3.663376  
1 1 1 -22 13 8  o 6.4186  1.2628 0.4474  0.1251  0.2644  0.2528  0.6265  0.2475  5.2673  1.8866 7.5699  1.6790 -2.302598      2.525585  
1 1 1 -22 13 9  o 13.962  3.2345 0.0000  0.0000  ?       ?       2.4722  0.8862  ?       ?      13.962  3.2345 ?              ?         
1 1 1 -22 13 10 o 9.3060  2.5677 0.0000  0.0000  ?       ?       1.0476  0.4932  ?       ?      9.3060  2.5677 ?              ?         
1 1 1 -22 13 11 o 5.0961  2.0380 0.0000  0.0000  ?       ?       0.2030  0.3139  ?       ?      5.0961  2.0380 ?              ?         
1 1 1 -22 13 12 o 5.1567  2.0410 0.0000  0.0000  ?       ?       0.2344  0.3117  ?       ?      5.1567  2.0410 ?              ?         
1 1 1 -22 14 1  o 14.878  1.8638 2.4173  0.3723  2.8730  0.8976  2.0945  0.6361  15.803  2.9496 13.953  2.2792 1.849869       3.727571  
1 1 1 -22 14 2  o 19.763  2.4253 4.6574  0.6474  5.4680  1.2549  3.7936  1.3374  22.133  2.8349 17.393  3.9360 4.740114       4.850622  
1 1 1 -22 14 3  o 4.3556  1.2835 0.0253  0.1340  0.1933  0.2938  -0.1155 0.2462  5.1362  1.9948 3.5750  1.6157 1.561248       2.567070  
1 1 1 -22 14 4  o 9.7462  1.8448 1.0911  0.2628  0.8808  0.5702  1.2709  0.4873  8.8355  2.8446 10.657  2.3496 -1.821595      3.689522  
1 1 1 -22 14 5  o 19.137  1.8445 4.0852  0.4901  4.5193  0.9305  3.6023  1.0354  20.441  2.2761 17.833  2.9031 2.608040       3.688957  
1 1 1 -22 14 6  o 17.843  2.8592 4.1932  0.7128  5.3321  1.4875  3.1452  1.3688  20.587  3.7516 15.098  4.3156 5.488882       5.718317  
1 1 1 -22 14 7  o 15.416  1.8100 2.7050  0.3848  3.0171  0.7875  2.4067  0.7524  16.475  2.3899 14.358  2.7190 2.116442       3.620042  
1 1 1 -22 14 8  o 7.0847  1.7952 0.4731  0.1938  0.2807  0.2796  0.9075  0.6312  5.4395  1.9804 8.7299  2.9948 -3.290393      3.590398  
1 1 1 -22 14 9  o 4.7501  1.3214 0.1570  0.1316  0.2481  0.2732  0.0724  0.2539  5.2180  1.9488 4.2822  1.7850 0.9357915      2.642793  
1 1 1 -22 14 10 o 4.8463  1.7856 0.0000  0.0000  ?       ?       0.2215  0.2279  ?       ?      4.8463  1.7856 ?              ?         
1 1 1 -22 14 11 o 5.6531  1.9286 0.0000  0.0000  ?       ?       0.3499  0.2617  ?       ?      5.6531  1.9286 ?              ?         
1 1 1 -22 15 1  o 24.656  2.1292 6.7975  0.7035  7.9057  1.7907  6.0804  1.1588  25.758  3.4760 23.554  2.4598 2.203188       4.258332  
1 1 1 -22 15 2  o 16.740  1.5029 2.9350  0.3459  4.1459  0.8129  2.0381  0.6021  19.712  2.0620 13.767  2.1869 5.945213       3.005725  
1 1 1 -22 15 3  o 11.318  1.5431 1.3878  0.2328  1.4828  0.5616  1.3205  0.3978  11.423  2.5255 11.213  1.7737 0.2093849      3.086142  
1 1 1 -22 15 4  o 21.836  1.9857 5.3514  0.6055  5.9178  1.3648  4.8997  1.0883  22.678  3.0090 20.993  2.5920 1.685141       3.971492  
1 1 1 -22 15 5  o 21.713  2.5450 5.6076  0.6999  7.0345  1.9037  4.7781  1.1068  22.868  4.3201 20.559  2.6917 2.309250       5.090034  
1 1 1 -22 15 6  o 9.9762  1.8239 1.1321  0.2558  1.5543  0.6088  0.8262  0.4411  11.484  2.6940 8.4681  2.4594 3.016229       3.647759  
1 1 1 -22 15 7  o 7.7573  1.5793 0.6816  0.1843  0.5382  0.3550  0.8364  0.3834  6.9671  2.2445 8.5476  2.2224 -1.580439      3.158645  
1 1 1 -22 15 8  o 9.0548  1.4658 0.8888  0.1698  1.1504  0.4729  0.7423  0.2649  9.8889  2.4096 8.2207  1.6696 1.668226       2.931511  
1 1 1 -22 15 9  o 5.5130  1.9312 0.0000  0.0000  ?       ?       0.3135  0.2636  ?       ?      5.5130  1.9312 ?              ?         
1 1 1 -22 15 10 o 6.5368  2.4482 0.0000  0.0000  ?       ?       0.4658  0.4318  ?       ?      6.5368  2.4482 ?              ?         
1 1 1 -22 15 11 o 6.2369  2.1569 0.0000  0.0000  ?       ?       0.4515  0.3280  ?       ?      6.2369  2.1569 ?              ?         
1 1 1 -22 16 1  o 17.010  1.1736 3.0882  0.2713  3.4191  0.4890  2.6758  0.6092  18.192  1.3440 15.828  1.9244 2.363098       2.347286  
1 1 1 -22 16 2  o 10.384  1.6649 1.2222  0.2380  1.0866  0.5605  1.3222  0.4136  9.6117  2.7661 11.156  1.8537 -1.543820      3.329753  
1 1 1 -22 16 3  o 7.2908  1.3676 0.5485  0.1301  0.7798  0.3792  0.4277  0.1981  8.3052  2.2339 6.2764  1.5785 2.028787       2.735285  
1 1 1 -22 16 4  o 6.9727  1.6149 0.4635  0.1709  0.9094  0.4918  0.2259  0.2620  8.8432  2.6061 5.1023  1.9078 3.740906       3.229815  
1 1 1 -22 16 5  o 8.7675  1.6371 0.8887  0.2032  0.7371  0.5205  0.9858  0.3334  8.0515  2.7198 9.4836  1.8228 -1.432141      3.274157  
1 1 1 -22 16 6  o 11.186  1.7520 1.4620  0.2688  1.3908  0.5792  1.5237  0.5015  10.786  2.6910 11.585  2.2443 -0.7994003     3.504050  
1 1 1 -22 16 7  o 18.818  3.1622 5.2906  0.8249  5.7734  1.7950  4.8801  1.5262  19.283  4.6922 18.352  4.2403 0.9316788      6.324324  
1 1 1 -22 16 8  o 5.2557  2.0077 0.0000  0.0000  ?       ?       0.2418  0.2946  ?       ?      5.2557  2.0077 ?              ?         
1 1 1 -22 16 9  o 13.324  2.5839 0.0000  0.0000  ?       ?       2.1829  0.6640  ?       ?      13.324  2.5839 ?              ?         
1 1 1 -22 16 10 o 5.5799  1.7399 0.0000  0.0000  ?       ?       0.3487  0.2149  ?       ?      5.5799  1.7399 ?              ?         
1 1 1 -22 17 1  o 4.6485  1.2609 0.1685  0.1160  0.1346  0.2566  0.1965  0.2117  4.6062  1.8426 4.6908  1.7217 -0.8462524E-01 2.521773  
1 1 1 -22 17 2  o 20.046  2.3351 4.8221  0.6480  5.8937  1.5353  4.0396  1.1212  21.659  3.5443 18.434  3.0412 3.224766       4.670180  
1 1 1 -22 17 3  o 5.4181  1.3839 0.2613  0.1373  0.4250  0.3086  0.1301  0.2472  6.3081  2.0942 4.5282  1.8097 1.779873       2.767755  
1 1 1 -22 17 4  f 5.9321  1.5378 0.3359  0.1700  0.2697  0.3355  0.4040  0.3448  5.6004  2.1417 6.2637  2.2072 -0.6633863     3.075514  
1 1 1 -22 17 5  o 9.3934  1.5122 1.0136  0.1949  0.8960  0.4354  1.1089  0.3528  8.7520  2.4115 10.035  1.8253 -1.282887      3.024374  
1 1 1 -22 17 6  o 12.223  1.6766 1.7290  0.2716  1.6368  0.6460  1.7960  0.4688  11.546  2.8183 12.901  1.8167 -1.355522      3.353124  
1 1 1 -22 17 7  o 10.324  2.3789 0.0000  0.0000  ?       ?       1.2578  0.4814  ?       ?      10.324  2.3789 ?              ?         
1 1 1 -22 17 8  o 5.7542  2.2098 0.0000  0.0000  ?       ?       0.3153  0.3584  ?       ?      5.7542  2.2098 ?              ?         
1 1 1 -22 17 9  o 7.0695  2.4828 0.0000  0.0000  ?       ?       0.5954  0.4360  ?       ?      7.0695  2.4828 ?              ?         
1 1 1 -22 17 10 o 8.6423  2.2529 0.0000  0.0000  ?       ?       0.9334  0.3934  ?       ?      8.6423  2.2529 ?              ?         
1 1 1 -22 18 1  o 9.2761  1.3791 0.9653  0.1776  1.1410  0.3396  0.7726  0.3724  10.365  1.6383 8.1871  2.2190 2.178020       2.758273  
1 1 1 -22 18 2  o 8.4551  1.6394 0.8172  0.1971  0.9574  0.4684  0.7154  0.3402  8.9918  2.5100 7.9183  2.1096 1.073463       3.278779  
1 1 1 -22 18 3  o 15.007  1.4637 2.4900  0.3068  2.8753  0.6100  2.1001  0.6174  16.307  1.8704 13.707  2.2520 2.600192       2.927479  
1 1 1 -22 18 4  o 7.2757  1.5487 0.6037  0.1733  0.6610  0.3252  0.5384  0.3711  7.6118  2.0783 6.9396  2.2966 0.6722312      3.097411  
1 1 1 -22 18 5  o 12.448  1.7416 1.7843  0.2832  1.9147  0.7181  1.6994  0.4676  12.387  2.9391 12.508  1.8693 -0.1210213     3.483204  
1 1 1 -22 18 6  o 4.6354  1.6159 0.0000  0.0000  ?       ?       0.2129  0.1844  ?       ?      4.6354  1.6159 ?              ?         
1 1 1 -22 18 7  o 8.1967  2.0308 0.0000  0.0000  ?       ?       0.7839  0.3316  ?       ?      8.1967  2.0308 ?              ?         
1 1 1 -22 18 8  o 6.7952  2.3930 0.0000  0.0000  ?       ?       0.5372  0.4052  ?       ?      6.7952  2.3930 ?              ?         
1 1 1 -22 18 9  o 10.717  2.9537 0.0000  0.0000  ?       ?       1.5968  0.6531  ?       ?      10.717  2.9537 ?              ?         
1 1 1 -22 19 1  o 5.5796  1.3492 0.2877  0.1250  0.1217  0.2025  0.5550  0.3262  4.1785  1.6480 6.9808  2.1366 -2.802260      2.698327  
1 1 1 -22 19 2  o 12.900  1.7237 1.9674  0.2838  1.7623  0.7116  2.1035  0.4721  11.789  3.0077 14.011  1.6847 -2.222752      3.447431  
1 1 1 -22 19 3  o 7.4918  1.6450 0.6117  0.1837  0.9546  0.4831  0.4015  0.2963  8.8880  2.5716 6.0956  2.0521 2.792403       3.289975  
1 1 1 -22 19 4  o 7.1073  2.2082 0.0000  0.0000  ?       ?       0.5817  0.3466  ?       ?      7.1073  2.2082 ?              ?         
1 1 1 -22 19 5  o 4.8488  1.8697 0.0000  0.0000  ?       ?       0.1985  0.2572  ?       ?      4.8488  1.8697 ?              ?         
1 1 1 -22 19 6  o 11.712  2.6517 0.0000  0.0000  ?       ?       1.7204  0.6068  ?       ?      11.712  2.6517 ?              ?         
1 1 1 -22 19 7  o 3.6783  1.4866 0.0000  0.0000  ?       ?       0.0793  0.1695  ?       ?      3.6783  1.4866 ?              ?         
1 1 1 -22 19 8  o 4.7677  1.8422 0.0000  0.0000  ?       ?       0.2034  0.2499  ?       ?      4.7677  1.8422 ?              ?         
1 1 1 -22 20 1  o 11.641  2.7413 0.0000  0.0000  ?       ?       1.7155  0.6284  ?       ?      11.641  2.7413 ?              ?         
1 1 1 -22 20 2  o 5.7973  2.0300 0.0000  0.0000  ?       ?       0.3604  0.2913  ?       ?      5.7973  2.0300 ?              ?         
1 1 1 -22 20 3  o 7.4425  2.4774 0.0000  0.0000  ?       ?       0.6670  0.4318  ?       ?      7.4425  2.4774 ?              ?         
1 1 1 -22 20 4  o 4.0303  1.7390 0.0000  0.0000  ?       ?       0.0203  0.2556  ?       ?      4.0303  1.7390 ?              ?         
1 1 1 -22 20 5  o 13.925  5.5273 0.0000  0.0000  ?       ?       5.2986  2.2920  ?       ?      13.925  5.5273 ?              ?         
1 1 1 -22 20 6  o 9.2283  2.6259 0.0000  0.0000  ?       ?       1.0948  0.5079  ?       ?      9.2283  2.6259 ?              ?         
1 1 1 -22 20 7  o 3.7508  1.5797 0.0000  0.0000  ?       ?       0.0521  0.2022  ?       ?      3.7508  1.5797 ?              ?         
1 1 1 -22 21 1  o 9.4131  2.7229 0.0000  0.0000  ?       ?       1.1506  0.5417  ?       ?      9.4131  2.7229 ?              ?         
1 1 1 -22 21 2  o 13.405  5.3672 0.0000  0.0000  ?       ?       4.8172  2.1806  ?       ?      13.405  5.3672 ?              ?         
1 1 1 -22 21 3  f 3.9406  1.6494 0.0000  0.0000  ?       ?       0.0626  0.2182  ?       ?      3.9406  1.6494 ?              ?         
1 1 1 -22 21 4  o 10.468  2.5178 0.0000  0.0000  ?       ?       1.3782  0.5215  ?       ?      10.468  2.5178 ?              ?         
1 1 1 -22 21 5  o 3.6658  1.5117 0.0000  0.0000  ?       ?       0.0670  0.1792  ?       ?      3.6658  1.5117 ?              ?         
1 1 1 -22 22 1  o 8.0170  2.6442 0.0000  0.0000  ?       ?       0.8606  0.4919  ?       ?      8.0170  2.6442 ?              ?         
1 1 1 -22 22 2  o 5.1375  2.1126 0.0000  0.0000  ?       ?       0.2014  0.3489  ?       ?      5.1375  2.1126 ?              ?         
1 1 1 -22 22 3  o 5.0446  1.8834 0.0000  0.0000  ?       ?       0.2574  0.2551  ?       ?      5.0446  1.8834 ?              ?         
1 1 1 -21 0  1  o 6.0715  2.8164 0.5478  0.3759  0.5478  0.3759  0.5478  0.3759  6.0715  2.8164 6.0715  2.8164 0.000000       0.000000  
1 1 1 -21 0  2  o 6.6759  3.0042 0.6568  0.4265  0.6568  0.4265  0.6568  0.4265  6.6759  3.0042 6.6759  3.0042 0.000000       0.000000  
1 1 1 -21 0  3  o 31.634  2.1496 10.249  1.3472  10.249  1.3472  10.249  1.3472  31.634  2.1496 31.634  2.1496 0.000000       0.000000  
1 1 1 -21 0  4  o 7.3096  2.5041 0.6998  0.3283  0.6998  0.3283  0.6998  0.3283  7.3096  2.5041 7.3096  2.5041 0.000000       0.000000  
1 1 1 -21 0  5  o 8.4503  2.5009 0.8861  0.3671  0.8861  0.3671  0.8861  0.3671  8.4503  2.5009 8.4503  2.5009 0.000000       0.000000  
1 1 1 -21 0  6  o 12.475  2.1636 1.6919  0.4952  1.6919  0.4952  1.6919  0.4952  12.475  2.1636 12.475  2.1636 0.000000       0.000000  
1 1 1 -21 0  7  o 31.491  4.3000 10.737  2.6634  10.737  2.6634  10.737  2.6634  31.491  4.3000 31.491  4.3000 -0.000000      0.000000  
1 1 1 -21 0  8  o 3.5524  2.4414 -0.2890 0.5343  -0.2890 0.5343  -0.2890 0.5343  3.5524  2.4414 3.5524  2.4414 -0.000000      0.000000  
1 1 1 -21 0  9  o 5.1228  2.6169 0.3974  0.3349  0.3974  0.3349  0.3974  0.3349  5.1228  2.6169 5.1228  2.6169 0.000000       0.000000  
1 1 1 -21 0  10 o 4.1035  2.4060 0.2144  0.3258  0.2144  0.3258  0.2144  0.3258  4.1035  2.4060 4.1035  2.4060 -0.000000      0.000000  
1 1 1 -21 0  11 o 13.044  3.1723 2.0423  0.7164  2.0423  0.7164  2.0423  0.7164  13.044  3.1723 13.044  3.1723 -0.000000      0.000000  
1 1 1 -21 0  12 o 6.3030  2.5127 0.5637  0.3051  0.5637  0.3051  0.5637  0.3051  6.3030  2.5127 6.3030  2.5127 -0.000000      0.000000  
1 1 1 -21 0  13 o 7.4443  3.3775 0.8634  0.5392  0.8634  0.5392  0.8634  0.5392  7.4443  3.3775 7.4443  3.3775 0.000000       0.000000  
1 1 1 -21 0  14 o 8.0914  3.3648 0.9981  0.5402  0.9981  0.5402  0.9981  0.5402  8.0914  3.3648 8.0914  3.3648 -0.000000      0.000000  
1 1 1 -21 0  15 o 11.182  3.9977 1.8691  0.8143  1.8691  0.8143  1.8691  0.8143  11.182  3.9977 11.182  3.9977 -0.000000      0.000000  
1 1 1 -21 0  16 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -21 1  1  o 12.231  1.6427 1.5566  0.2698  1.8611  0.6214  1.3229  0.4768  13.268  2.4325 11.194  2.2082 2.073408       3.285316  
1 1 1 -21 1  2  o 38.408  2.2530 15.504  1.2119  14.477  2.5580  16.429  2.3029  37.044  3.4527 39.771  2.8952 -2.727016      4.505919  
1 1 1 -21 1  3  o 15.601  1.7281 2.4284  0.3618  2.1233  0.5904  2.9112  0.9343  14.435  2.0452 16.768  2.7861 -2.333389      3.456210  
1 1 1 -21 1  4  o 7.0573  1.7032 0.4605  0.2066  0.3045  0.3943  0.6322  0.4340  6.2453  2.3395 7.8693  2.4760 -1.624076      3.406429  
1 1 1 -21 1  5  o 12.677  1.5935 1.6500  0.2739  1.4796  0.4803  1.8761  0.6372  12.051  1.9927 13.303  2.4872 -1.252579      3.187042  
1 1 1 -21 1  6  o 25.710  1.6624 6.8011  0.5849  6.9063  1.3750  6.7231  1.0179  25.772  2.6676 25.648  1.9844 0.1239681      3.324776  
1 1 1 -21 1  7  o 9.2799  1.6866 0.9186  0.2204  1.0272  0.4909  0.8300  0.4001  9.7581  2.5034 8.8018  2.2610 0.9562378      3.373260  
1 1 1 -21 1  8  o 6.7367  1.6878 0.4142  0.2017  0.3407  0.3910  0.4926  0.4168  6.3496  2.3388 7.1238  2.4340 -0.7741866     3.375580  
1 1 1 -21 1  9  o 12.645  1.7688 1.7307  0.3096  1.0497  0.5937  2.4724  0.6468  9.8217  2.8537 15.469  2.0906 -5.647214      3.537526  
1 1 1 -21 1  10 o 7.1531  1.8024 0.4737  0.2275  0.6048  0.5121  0.3689  0.4093  7.8009  2.6956 6.5054  2.3935 1.295455       3.604881  
1 1 1 -21 1  11 o 28.600  2.1971 9.0211  0.8871  9.4433  1.7564  8.5903  1.7922  29.375  2.9896 27.825  3.2205 1.549877       4.394267  
1 1 1 -21 1  12 o 20.563  1.5515 4.3926  0.4437  5.6530  1.0234  3.4279  0.7833  23.112  2.2140 18.015  2.1740 5.096794       3.102956  
1 1 1 -21 1  13 o 9.0524  1.5122 0.8655  0.1876  0.5354  0.3122  1.3626  0.4701  7.0066  2.0796 11.098  2.1959 -4.091471      3.024326  
1 1 1 -21 1  14 o 10.645  2.1345 1.4022  0.3380  1.5193  0.6157  1.2597  0.7494  11.268  2.7520 10.022  3.2636 1.246660       4.269000  
1 1 1 -21 1  15 o 6.2576  2.0195 0.0000  0.0000  ?       ?       0.4339  0.2873  ?       ?      6.2576  2.0195 ?              ?         
1 1 1 -21 1  16 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -21 2  1  o 29.238  1.4884 8.7820  0.6087  7.7460  1.2601  9.7501  1.1776  27.505  2.2908 30.971  1.9011 -3.466429      2.976878  
1 1 1 -21 2  2  f 30.077  1.7630 9.4634  0.7249  8.0183  1.5927  10.670  1.3304  27.800  2.8646 32.354  2.0560 -4.554745      3.526045  
1 1 1 -21 2  3  o 9.3010  1.7048 0.8983  0.2304  1.3062  0.5133  0.5663  0.4180  11.081  2.3846 7.5208  2.4369 3.560320       3.409505  
1 1 1 -21 2  4  o 9.8680  1.7405 1.0344  0.2399  1.0787  0.5348  0.9984  0.4350  10.046  2.6306 9.6903  2.2798 0.3554831      3.481054  
1 1 1 -21 2  5  o 24.581  1.7932 6.2759  0.5826  6.0000  1.4476  6.4618  0.9750  23.970  3.0195 25.192  1.9352 -1.221838      3.586413  
1 1 1 -21 2  6  o 5.9396  1.7170 0.0908  0.2221  -0.1288 0.3673  0.4265  0.5617  4.5241  2.0114 7.3552  2.7833 -2.831073      3.434035  
1 1 1 -21 2  7  o 20.625  2.4285 4.6647  0.6549  4.4331  1.5587  4.8326  1.1295  19.738  4.0864 21.512  2.6253 -1.773533      4.857008  
1 1 1 -21 2  8  o 7.5892  1.8905 0.5248  0.2508  0.3498  0.4482  0.7471  0.5692  6.6158  2.4911 8.5625  2.8443 -1.946682      3.780953  
1 1 1 -21 2  9  f 10.187  1.4025 0.9669  0.2125  2.3762  0.5666  0.1208  0.3401  15.213  1.8622 5.1601  2.0978 10.05335       2.805068  
1 1 1 -21 2  10 o 23.014  2.3553 5.8214  0.7652  5.7541  1.4758  5.8937  1.5891  22.947  3.2157 23.081  3.4423 -0.1341114     4.710618  
1 1 1 -21 2  11 o 13.759  1.8066 2.0963  0.3308  1.7763  0.7505  2.3486  0.5914  12.500  3.0295 15.017  1.9692 -2.517069      3.613254  
1 1 1 -21 2  12 o 5.0600  1.5270 0.0373  0.1845  0.1068  0.2987  -0.0750 0.4823  4.8087  1.9623 5.3113  2.3400 -0.5025859     3.053906  
1 1 1 -21 2  13 o 5.7281  1.4576 0.3077  0.1510  0.3411  0.2835  0.2696  0.3229  5.8398  2.0068 5.6163  2.1145 0.2234588      2.915132  
1 1 1 -21 2  14 o 18.250  2.2637 4.0967  0.5487  4.3114  0.9802  3.8238  1.2462  19.504  2.5128 16.995  3.7662 2.509483       4.527482  
1 1 1 -21 2  15 o 4.4704  1.8839 0.0000  0.0000  ?       ?       0.0709  0.2878  ?       ?      4.4704  1.8839 ?              ?         
1 1 1 -21 2  16 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -21 3  1  o 39.079  1.9100 15.651  1.0401  17.079  2.3640  14.528  1.8572  40.557  2.9145 37.602  2.4696 2.954971       3.820082  
1 1 1 -21 3  2  o 7.0901  1.6023 0.3903  0.1911  0.9707  0.4927  0.0225  0.3122  9.5442  2.5368 4.6360  1.9582 4.908277       3.204684  
1 1 1 -21 3  3  o 14.698  1.7402 2.2319  0.3522  2.5952  0.7730  1.9277  0.6471  15.900  2.4308 13.497  2.4909 2.402735       3.480414  
1 1 1 -21 3  4  o 35.272  1.6632 12.819  0.8143  13.392  1.4919  12.131  1.7926  36.246  2.0581 34.298  2.6134 1.948109       3.326466  
1 1 1 -21 3  5  o 13.475  1.1371 1.8454  0.2157  1.6771  0.4378  2.0089  0.4250  12.857  1.7025 14.093  1.5080 -1.236161      2.274290  
1 1 1 -21 3  6  o 9.1541  1.6726 0.9129  0.2217  0.6028  0.5383  1.1300  0.3770  7.9401  2.7616 10.368  1.8877 -2.428071      3.345153  
1 1 1 -21 3  7  o 5.6294  1.4482 0.2560  0.1537  0.1252  0.3258  0.3728  0.2911  5.1061  2.0621 6.1527  2.0340 -1.046653      2.896481  
1 1 1 -21 3  8  f 18.078  2.3621 3.5726  0.5770  3.1274  1.0465  4.1198  1.2861  16.867  3.2176 19.289  3.4590 -2.422649      4.724174  
1 1 1 -21 3  9  o 6.2237  1.5728 0.3140  0.1837  0.5522  0.3797  0.0906  0.3560  7.3065  2.3180 5.1410  2.1264 2.165529       3.145594  
1 1 1 -21 3  10 o 6.5816  1.6523 0.1936  0.1824  -0.1665 0.2636  1.0024  0.5921  3.5957  1.6401 9.5674  2.8689 -5.971728      3.304640  
1 1 1 -21 3  11 o 18.279  1.7282 3.6608  0.4198  4.4307  0.8066  2.8253  0.8753  20.625  1.9555 15.932  2.8500 4.692486       3.456357  
1 1 1 -21 3  12 f 12.674  1.5819 1.7678  0.2698  2.3801  0.5486  1.1750  0.5311  15.120  1.8141 10.227  2.5920 4.892581       3.163781  
1 1 1 -21 3  13 o 16.969  1.4600 3.0821  0.3497  3.3423  0.7094  2.8293  0.6896  17.708  2.0032 16.229  2.1245 1.478073       2.919981  
1 1 1 -21 3  14 o 6.4608  1.6519 0.3945  0.2043  0.1570  0.4509  0.5913  0.3737  5.6695  2.3719 7.2520  2.2998 -1.582509      3.303777  
1 1 1 -21 3  15 o 8.1440  2.9460 0.0000  0.0000  ?       ?       0.8055  0.6179  ?       ?      8.1440  2.9460 ?              ?         
1 1 1 -21 3  16 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -21 4  1  o 12.242  1.3818 1.4178  0.2216  1.0516  0.3428  2.0876  0.6269  10.190  1.6818 14.294  2.1928 -4.104366      2.763508  
1 1 1 -21 4  2  o 35.304  1.7701 12.816  0.8835  12.824  1.7934  12.807  1.7412  35.301  2.5401 35.307  2.4658 -0.5779266E-02 3.540117  
1 1 1 -21 4  3  o 20.859  1.4831 4.4376  0.4375  4.3669  0.8681  4.5094  0.8819  20.692  2.0977 21.027  2.0970 -0.3349037     2.966104  
1 1 1 -21 4  4  o 38.219  1.7747 15.074  0.9560  16.144  1.8862  13.975  1.9384  39.653  2.3783 36.784  2.6348 2.869442       3.549457  
1 1 1 -21 4  5  o 11.385  1.5795 1.3464  0.2384  1.1812  0.4068  1.5803  0.5759  10.593  1.9934 12.177  2.4507 -1.584024      3.159034  
1 1 1 -21 4  6  o 23.690  2.0648 5.9026  0.6861  5.9158  1.4788  5.8911  1.2800  23.628  3.1293 23.752  2.6946 -0.1241093     4.129548  
1 1 1 -21 4  7  o 14.809  1.8526 2.3250  0.3798  2.4112  0.7539  2.2375  0.7652  15.224  2.4761 14.394  2.7565 0.8303871      3.705279  
1 1 1 -21 4  8  o 31.077  1.9454 10.185  0.8503  9.8171  1.7808  10.522  1.6274  30.437  2.9253 31.718  2.5655 -1.280100      3.890853  
1 1 1 -21 4  9  o 11.045  1.6356 1.3158  0.2514  1.6229  0.4905  0.9927  0.5159  12.547  1.9546 9.5435  2.6231 3.004004       3.271222  
1 1 1 -21 4  10 o 10.019  1.9122 1.0949  0.2811  1.4473  0.6027  0.7870  0.5267  11.448  2.6774 8.5898  2.7308 2.858089       3.824394  
1 1 1 -21 4  11 o 22.845  2.2149 5.7863  0.7144  5.7122  1.4666  5.8566  1.3929  22.623  3.2414 23.066  3.0193 -0.4435024     4.429744  
1 1 1 -21 4  12 f 19.201  1.6092 3.9304  0.4362  4.1530  0.9149  3.7275  0.8335  19.694  2.3227 18.708  2.2277 0.9866142      3.218358  
1 1 1 -21 4  13 o 5.7999  1.4890 0.3117  0.1550  0.3774  0.3582  0.2616  0.2732  6.2390  2.2446 5.3609  1.9571 0.8781118      2.977995  
1 1 1 -21 4  14 o 9.9946  2.1865 1.2408  0.3464  0.9443  0.6721  1.5561  0.7149  8.8584  3.0854 11.131  3.0989 -2.272461      4.372968  
1 1 1 -21 4  15 f 12.313  4.2963 0.0000  0.0000  ?       ?       2.5580  1.3037  ?       ?      12.313  4.2963 ?              ?         
1 1 1 -21 4  16 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -21 5  1  o 12.598  1.6212 1.6427  0.2803  1.2636  0.5173  2.0911  0.6120  10.886  2.4373 14.310  2.1383 -3.424120      3.242307  
1 1 1 -21 5  2  o 28.637  2.5281 8.6853  1.0106  8.6463  2.2168  8.7180  1.8571  28.427  3.8992 28.847  3.2190 -0.4195881     5.056220  
1 1 1 -21 5  3  o 37.609  1.8006 14.572  0.9570  13.765  1.8810  15.407  1.9483  36.537  2.5741 38.680  2.5185 -2.142796      3.601229  
1 1 1 -21 5  4  o 11.444  1.6050 1.3429  0.2530  1.8492  0.5815  0.9531  0.4478  13.441  2.1632 9.4474  2.3716 3.994099       3.209942  
1 1 1 -21 5  5  o 25.460  1.6670 6.7361  0.5889  7.2198  1.0912  6.1689  1.2795  26.554  2.0547 24.366  2.6256 2.187922       3.334045  
1 1 1 -21 5  6  o 23.336  1.5785 5.5842  0.5111  5.9118  1.1700  5.3301  0.9074  23.867  2.4511 22.804  1.9896 1.062180       3.156943  
1 1 1 -21 5  7  o 6.4082  1.4933 0.4041  0.1553  0.4583  0.3453  0.3598  0.2822  6.7673  2.2155 6.0491  2.0029 0.7182264      2.986599  
1 1 1 -21 5  8  o 17.222  1.7702 3.2126  0.4003  3.7550  0.7354  2.5649  0.8783  19.126  1.9225 15.318  2.9730 3.808104       3.540461  
1 1 1 -21 5  9  o 6.2432  1.5795 0.3209  0.1823  0.1184  0.3382  0.5575  0.3954  5.1322  2.0901 7.3542  2.3688 -2.222010      3.159027  
1 1 1 -21 5  10 o 14.495  1.6740 2.3552  0.3122  1.5563  0.6790  3.0351  0.5778  11.796  2.8958 17.194  1.6802 -5.398326      3.347930  
1 1 1 -21 5  11 o 12.263  1.8030 1.6539  0.3062  1.4480  0.6473  1.8387  0.5810  11.318  2.8575 13.208  2.1994 -1.890879      3.605933  
1 1 1 -21 5  12 f 7.2712  1.5918 0.4768  0.2182  -0.0880 0.4653  0.9755  0.4109  5.1559  2.2814 9.3866  2.2205 -4.230770      3.183633  
1 1 1 -21 5  13 o 13.791  2.0901 2.2489  0.3923  2.3046  0.8602  2.2022  0.7213  13.780  3.1830 13.801  2.7097 -0.2061749E-01 4.180216  
1 1 1 -21 5  14 o 9.2954  2.0722 0.9818  0.2913  1.6576  0.7774  0.5769  0.4658  11.338  3.2559 7.2525  2.5644 4.085852       4.144475  
1 1 1 -21 5  15 o 7.2820  2.6877 0.0000  0.0000  ?       ?       0.6128  0.5166  ?       ?      7.2820  2.6877 ?              ?         
1 1 1 -21 5  16 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -21 6  1  o 21.265  1.5662 4.7801  0.4144  4.0909  1.0989  5.1973  0.6653  19.853  2.7676 22.677  1.4669 -2.824429      3.132324  
1 1 1 -21 6  2  o 22.665  1.2151 5.2163  0.3878  5.3171  0.7418  5.1060  0.8126  22.912  1.6188 22.417  1.8124 0.4955006      2.430129  
1 1 1 -21 6  3  o 15.896  1.3560 2.4278  0.2806  1.9696  0.4346  3.2631  0.7922  13.949  1.5579 17.843  2.2199 -3.894573      2.712022  
1 1 1 -21 6  4  o 12.742  1.6010 1.6844  0.2767  1.7970  0.6324  1.5968  0.4921  12.979  2.5263 12.505  1.9676 0.4742804      3.202094  
1 1 1 -21 6  5  o 20.999  1.8452 4.6104  0.5311  4.7443  0.9413  4.4369  1.2187  21.472  2.1919 20.525  2.9688 0.9470158      3.690301  
1 1 1 -21 6  6  o 24.382  1.7951 6.2347  0.6096  5.6791  1.3024  6.7235  1.1460  23.247  2.8012 25.516  2.2457 -2.269060      3.590213  
1 1 1 -21 6  7  o 14.595  1.4298 2.1908  0.2947  2.3161  0.5893  2.0656  0.5896  15.024  1.9613 14.166  2.0810 0.8582954      2.859548  
1 1 1 -21 6  8  o 22.416  1.6535 5.2664  0.5141  4.8477  1.1197  5.6219  0.9506  21.480  2.6065 23.352  2.0354 -1.872772      3.307081  
1 1 1 -21 6  9  o 21.982  1.7631 5.0073  0.5210  5.5865  1.3116  4.6256  0.8645  22.835  2.8720 21.128  2.0457 1.706928       3.526105  
1 1 1 -21 6  10 o 22.861  1.8599 5.4975  0.5769  6.1286  1.4209  5.0661  0.9711  23.734  2.9934 21.988  2.2083 1.746181       3.719852  
1 1 1 -21 6  11 o 7.7938  1.6822 0.6037  0.2124  0.2594  0.3774  1.0467  0.4857  5.8699  2.2647 9.7178  2.4881 -3.847973      3.364444  
1 1 1 -21 6  12 o 7.9428  1.6960 0.6942  0.2057  0.7420  0.3609  0.6308  0.4786  8.1871  2.1690 7.6986  2.6080 0.4885268      3.392089  
1 1 1 -21 6  13 o 15.140  2.0220 2.6790  0.4221  3.2411  0.8733  2.1533  0.8168  16.981  2.5715 13.300  3.1211 3.681260       4.044033  
1 1 1 -21 6  14 o 8.5038  2.0942 0.8230  0.2914  0.5707  0.4694  1.2364  0.7689  7.2153  2.5718 9.7924  3.3057 -2.577065      4.188346  
1 1 1 -21 6  15 o 10.991  4.0103 0.0000  0.0000  ?       ?       2.0054  1.1471  ?       ?      10.991  4.0103 ?              ?         
1 1 1 -21 6  16 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -21 7  1  o 25.780  1.8684 7.0177  0.6621  8.2107  1.2569  5.6899  1.3989  28.275  2.2227 23.286  3.0037 4.988857       3.736701  
1 1 1 -21 7  2  o 8.7573  1.8395 0.8074  0.2444  0.7575  0.4773  0.8598  0.5007  8.5078  2.5808 9.0067  2.6219 -0.4989128     3.678991  
1 1 1 -21 7  3  o 17.433  1.6585 3.1208  0.4075  3.4699  0.8681  2.8119  0.7681  18.344  2.3662 16.522  2.3246 1.821850       3.317037  
1 1 1 -21 7  4  o 8.7078  1.5161 0.8005  0.1874  0.5697  0.3490  1.0680  0.4046  7.3880  2.2000 10.028  2.0867 -2.639693      3.032226  
1 1 1 -21 7  5  o 28.133  1.7806 8.2325  0.7051  9.4403  1.4601  7.1045  1.3637  30.170  2.4197 26.096  2.6129 4.074730       3.561251  
1 1 1 -21 7  6  o 32.217  2.4364 11.194  1.1090  11.274  2.2776  11.117  2.1615  32.272  3.5288 32.162  3.3604 0.1108551      4.872838  
1 1 1 -21 7  7  o 35.670  3.0746 14.490  1.5256  16.158  2.9316  12.681  3.1809  38.293  3.8278 33.047  4.8126 5.246033       6.149203  
1 1 1 -21 7  8  o 24.714  2.0246 6.6194  0.6847  7.9061  1.3086  5.2072  1.4363  27.513  2.3781 21.914  3.2772 5.599556       4.049110  
1 1 1 -21 7  9  o 10.979  1.8986 1.3538  0.2945  1.6182  0.5256  1.0168  0.6699  12.283  2.2209 9.6748  3.0800 2.608647       3.797173  
1 1 1 -21 7  10 o 21.000  1.7898 4.6744  0.5283  5.4670  1.1471  3.9977  0.9793  22.639  2.5334 19.361  2.5290 3.277821       3.579661  
1 1 1 -21 7  11 o 14.694  1.6277 2.2865  0.3374  2.3715  0.7099  2.2095  0.6431  14.926  2.3780 14.462  2.2234 0.4634323      3.255474  
1 1 1 -21 7  12 o 14.159  1.9880 2.3084  0.3809  2.5419  0.6886  2.0194  0.8524  15.367  2.2405 12.952  3.2846 2.415631       3.975978  
1 1 1 -21 7  13 o 5.7196  1.6385 0.2136  0.2034  0.1840  0.4663  0.2365  0.3607  5.8549  2.4284 5.5842  2.2002 0.2707868      3.276921  
1 1 1 -21 7  14 o 6.6647  1.3888 0.4797  0.1580  0.7323  0.2750  0.1383  0.3716  8.1275  1.7422 5.2020  2.1634 2.925547       2.777656  
1 1 1 -21 7  15 o 6.3259  2.4841 0.0000  0.0000  ?       ?       0.3981  0.4583  ?       ?      6.3259  2.4841 ?              ?         
1 1 1 -21 8  1  o 16.556  1.6189 2.8328  0.3778  2.5790  0.7566  3.0859  0.7544  15.789  2.3960 17.322  2.1777 -1.532527      3.237762  
1 1 1 -21 8  2  f 28.794  2.6131 8.9857  1.0546  8.6060  2.2369  9.3245  1.9954  28.038  3.9890 29.550  3.3764 -1.511671      5.226115  
1 1 1 -21 8  3  o 6.1335  1.6023 0.2287  0.2038  -0.1592 0.4749  0.5203  0.3569  5.1391  2.2859 7.1279  2.2460 -1.988812      3.204647  
1 1 1 -21 8  4  o 32.804  2.2624 11.583  1.0267  14.217  2.0566  8.9578  2.0501  36.809  2.7936 28.799  3.5593 8.010065       4.524716  
1 1 1 -21 8  5  o 33.345  2.0137 11.622  0.9428  13.225  2.0788  10.292  1.7251  35.379  2.9379 31.312  2.7548 4.066872       4.027386  
1 1 1 -21 8  6  o 29.459  1.7373 9.0814  0.7172  10.004  1.3946  8.1045  1.4767  31.105  2.2418 27.813  2.6547 3.291792       3.474630  
1 1 1 -21 8  7  o 27.064  2.6039 8.3261  0.9070  9.7354  1.6343  6.5686  2.0382  30.410  2.6871 23.717  4.4610 6.693834       5.207738  
1 1 1 -21 8  8  o 35.137  3.5646 15.078  1.6920  17.112  3.2787  12.908  3.4964  38.571  4.2503 31.703  5.7238 6.868454       7.129284  
1 1 1 -21 8  9  o 10.884  1.8992 1.2847  0.2795  1.4607  0.6991  1.1675  0.4657  11.405  3.0178 10.364  2.3068 1.040677       3.798480  
1 1 1 -21 8  10 o 6.4285  1.6490 0.3012  0.2142  -0.0969 0.5014  0.5982  0.3741  5.3776  2.3753 7.4793  2.2879 -2.101768      3.297985  
1 1 1 -21 8  11 o 5.7241  1.5471 0.2548  0.1627  0.2164  0.2584  0.3200  0.4392  5.0966  1.8968 6.3515  2.4445 -1.254903      3.094105  
1 1 1 -21 8  12 o 17.191  2.4355 3.5893  0.5790  4.3889  1.1543  2.7847  1.1616  19.648  2.9374 14.734  3.8856 4.914075       4.871000  
1 1 1 -21 8  13 f 7.3836  1.7265 0.5596  0.2042  0.3066  0.3350  0.9542  0.5226  5.7808  2.1583 8.9863  2.6954 -3.205427      3.452991  
1 1 1 -21 8  14 o 9.5005  2.2401 0.0000  0.0000  ?       ?       1.0496  0.4192  ?       ?      9.5005  2.2401 ?              ?         
1 1 1 -21 8  15 o 11.591  3.5974 0.0000  0.0000  ?       ?       2.0347  0.9203  ?       ?      11.591  3.5974 ?              ?         
1 1 1 -21 9  1  o 15.746  1.5909 2.4092  0.3283  3.3250  0.9184  1.8996  0.5111  17.861  2.5708 13.630  1.8748 4.230817       3.181816  
1 1 1 -21 9  2  o 16.415  1.5176 2.5403  0.3008  3.5886  0.9736  2.0717  0.4352  18.541  2.6256 14.288  1.5228 4.252959       3.035251  
1 1 1 -21 9  3  o 13.519  1.6565 1.8604  0.3022  1.3200  0.5141  2.6310  0.7330  11.086  2.3868 15.952  2.2976 -4.865337      3.312993  
1 1 1 -21 9  4  o 8.2147  1.8781 0.6885  0.2458  0.6739  0.5695  0.6997  0.4325  8.2782  2.8443 8.1512  2.4533 0.1270247      3.756119  
1 1 1 -21 9  5  o 33.329  2.1838 12.018  0.9928  13.643  1.8288  10.087  2.1717  36.169  2.5281 30.489  3.5615 5.680218       4.367579  
1 1 1 -21 9  6  o 27.190  1.7352 7.7205  0.6582  7.8778  1.2137  7.5341  1.4380  27.602  2.1986 26.778  2.6850 0.8243408      3.470320  
1 1 1 -21 9  7  o 27.689  2.3521 8.3651  0.9129  9.2187  1.7835  7.4699  1.8702  29.324  3.0410 26.054  3.5891 3.269440       4.704219  
1 1 1 -21 9  8  o 22.866  1.5162 5.4759  0.4844  6.0005  0.9272  4.9022  1.0141  24.108  1.9230 21.625  2.3448 2.482534       3.032499  
1 1 1 -21 9  9  o 13.091  1.9129 1.8720  0.3403  2.3030  0.7579  1.5207  0.6176  14.469  2.7192 11.714  2.6913 2.754627       3.825871  
1 1 1 -21 9  10 f 10.665  1.7323 1.2551  0.2570  1.5194  0.5336  1.0095  0.4959  11.794  2.3456 9.5360  2.5499 2.257854       3.464645  
1 1 1 -21 9  11 o 4.8422  1.4110 0.0913  0.1574  0.1640  0.3007  0.0114  0.3304  5.0509  2.0030 4.6336  1.9878 0.4172640      2.821940  
1 1 1 -21 9  12 o 15.449  1.9088 2.6598  0.3913  2.3701  0.6590  3.0835  0.9634  14.779  2.2295 16.120  3.0989 -1.340972      3.817636  
1 1 1 -21 9  13 o 12.949  2.3965 2.1709  0.4467  2.4107  0.8855  1.9269  0.9016  13.815  3.2548 12.084  3.5183 1.730929       4.792966  
1 1 1 -21 9  14 o 9.2351  2.9922 0.0000  0.0000  ?       ?       1.0921  0.6302  ?       ?      9.2351  2.9922 ?              ?         
1 1 1 -21 9  15 o 4.6063  1.8255 0.0000  0.0000  ?       ?       0.1653  0.2496  ?       ?      4.6063  1.8255 ?              ?         
1 1 1 -21 10 1  o 21.148  1.7335 4.7658  0.4879  5.3662  0.8577  3.9735  1.1318  22.901  1.8727 19.394  2.9179 3.506239       3.467099  
1 1 1 -21 10 2  o 10.344  1.7118 1.1369  0.2500  1.6477  0.5529  0.7154  0.4563  12.437  2.3094 8.2517  2.5275 4.185553       3.423678  
1 1 1 -21 10 3  f 9.3999  1.2919 0.8476  0.1474  1.2080  0.4548  0.6748  0.2181  10.634  2.2119 8.1662  1.3354 2.467310       2.583798  
1 1 1 -21 10 4  o 13.228  1.7491 1.8526  0.3196  2.1560  0.6610  1.5686  0.6188  14.430  2.2902 12.026  2.6442 2.404054       3.498157  
1 1 1 -21 10 5  o 21.536  1.9814 4.8951  0.6002  5.6408  1.2380  4.1933  1.1649  23.181  2.6702 19.892  2.9281 3.289478       3.962796  
1 1 1 -21 10 6  o 11.299  1.5819 1.2495  0.2399  2.2697  0.6436  0.6433  0.3824  14.805  2.1738 7.7938  2.2986 7.010855       3.163705  
1 1 1 -21 10 7  o 23.692  1.8373 5.9347  0.6079  7.3354  1.2792  4.6660  1.1586  26.444  2.4186 20.940  2.7664 5.503740       3.674596  
1 1 1 -21 10 8  o 9.3139  1.4874 0.9084  0.1867  0.7093  0.3167  1.1944  0.4547  8.1209  1.9676 10.507  2.2311 -2.385891      2.974804  
1 1 1 -21 10 9  o 14.591  1.7970 2.2502  0.3565  2.9393  0.8435  1.7458  0.6174  16.584  2.5432 12.599  2.5395 3.985387       3.593973  
1 1 1 -21 10 10 o 13.717  1.8199 2.0528  0.3365  2.3865  0.7586  1.7868  0.6048  14.676  2.6844 12.758  2.4580 1.918343       3.639728  
1 1 1 -21 10 11 o 13.862  1.9898 2.1886  0.3750  2.5815  0.8195  1.8572  0.6912  15.019  2.8319 12.704  2.7960 2.314971       3.979554  
1 1 1 -21 10 12 o 7.1814  1.6129 0.5590  0.1861  0.7323  0.3981  0.4069  0.3496  8.0368  2.3372 6.3260  2.2232 1.710790       3.225703  
1 1 1 -21 10 13 o 7.2825  1.9039 0.5357  0.2371  0.8275  0.6663  0.3744  0.3682  8.4056  3.0575 6.1593  2.2695 2.246308       3.807780  
1 1 1 -21 10 14 o 6.5191  2.0532 0.0000  0.0000  ?       ?       0.4861  0.2983  ?       ?      6.5191  2.0532 ?              ?         
1 1 1 -21 10 15 o 4.4639  2.0206 0.0000  0.0000  ?       ?       -0.0800 0.3865  ?       ?      4.4639  2.0206 ?              ?         
1 1 1 -21 11 1  o 13.681  1.7133 1.9892  0.3215  2.2905  0.6399  1.6849  0.6462  14.901  2.1470 12.460  2.6705 2.441599       3.426516  
1 1 1 -21 11 2  o 6.6918  1.5616 0.4358  0.1638  0.3923  0.2686  0.5037  0.4196  6.2021  1.9470 7.1814  2.4420 -0.9793062     3.123203  
1 1 1 -21 11 3  o 14.606  1.7760 2.2192  0.3545  2.8125  0.8124  1.7600  0.6289  16.428  2.4725 12.783  2.5502 3.645405       3.552007  
1 1 1 -21 11 4  o 31.323  2.3450 10.458  1.0272  12.927  2.2958  8.4586  1.8591  34.633  3.3145 28.013  3.3182 6.620096       4.690067  
1 1 1 -21 11 5  o 19.496  1.4947 3.9614  0.4065  4.6183  0.8044  3.2900  0.8220  21.206  1.8966 17.786  2.3107 3.420237       2.989384  
1 1 1 -21 11 6  o 13.313  1.5134 1.8610  0.2766  2.2166  0.5809  1.5377  0.5281  14.655  1.9820 11.970  2.2876 2.684883       3.026795  
1 1 1 -21 11 7  o 10.546  1.6102 1.2026  0.2329  1.2743  0.4878  1.1370  0.4458  10.841  2.3173 10.251  2.2363 0.5894985      3.220412  
1 1 1 -21 11 8  o 19.115  1.9382 4.0615  0.4829  4.7655  0.8832  3.2120  1.0656  21.388  2.0647 16.842  3.2807 4.545975       3.876315  
1 1 1 -21 11 9  f 24.796  2.5906 7.1482  0.8707  7.7446  1.6456  6.4782  1.8489  26.440  3.1120 23.153  4.1425 3.287136       5.181233  
1 1 1 -21 11 10 o 12.630  2.0133 1.8117  0.3497  1.9133  0.7473  1.7224  0.6573  12.917  2.9555 12.344  2.7347 0.5721893      4.026662  
1 1 1 -21 11 11 o 11.148  2.2731 1.4278  0.3605  2.0180  0.9326  1.0559  0.5876  12.750  3.5361 9.5453  2.8572 3.204432       4.546128  
1 1 1 -21 11 12 o 7.4275  1.6925 0.5715  0.1992  0.9635  0.5002  0.3120  0.3311  9.0582  2.6151 5.7967  2.1494 3.261503       3.385016  
1 1 1 -21 11 13 o 4.6665  1.9527 0.0000  0.0000  ?       ?       0.0889  0.3057  ?       ?      4.6665  1.9527 ?              ?         
1 1 1 -21 11 14 o 7.9473  2.5296 0.0000  0.0000  ?       ?       0.7829  0.4519  ?       ?      7.9473  2.5296 ?              ?         
1 1 1 -21 12 1  o 12.803  1.5325 1.7209  0.2620  1.7207  0.6096  1.7210  0.4596  12.636  2.5012 12.970  1.7717 -0.3341064     3.065095  
1 1 1 -21 12 2  o 30.977  1.7467 9.9997  0.7623  9.5671  1.4361  10.489  1.6249  30.318  2.3684 31.636  2.5681 -1.318438      3.493489  
1 1 1 -21 12 3  o 11.982  1.3768 1.3605  0.2109  2.3657  0.6073  0.8255  0.3232  15.158  2.0033 8.8073  1.8894 6.350289       2.753679  
1 1 1 -21 12 4  o 14.617  1.6950 2.1594  0.3303  2.9717  0.8504  1.6435  0.5400  16.830  2.5264 12.403  2.2605 4.426749       3.390079  
1 1 1 -21 12 5  o 17.883  1.3257 3.2360  0.3188  5.0449  0.7512  1.9025  0.5538  22.202  1.6918 13.563  2.0415 8.638408       2.651413  
1 1 1 -21 12 6  o 28.700  1.8518 8.9614  0.7099  10.346  1.2743  7.2201  1.6028  31.604  2.0161 25.796  3.1068 5.808094       3.703598  
1 1 1 -21 12 7  o 10.022  1.6160 1.0849  0.2338  1.4829  0.4708  0.6921  0.4645  11.961  1.9680 8.0829  2.5639 3.878189       3.232092  
1 1 1 -21 12 8  o 20.076  1.9415 4.3397  0.5476  4.6635  1.1942  4.0655  1.0112  20.685  2.8865 19.467  2.5973 1.218264       3.883039  
1 1 1 -21 12 9  o 7.7422  1.7597 0.6169  0.2106  0.8174  0.5223  0.4813  0.3529  8.6539  2.7148 6.8306  2.2397 1.823211       3.519426  
1 1 1 -21 12 10 o 11.688  1.9205 1.5365  0.3084  1.9652  0.7078  1.2055  0.5467  13.098  2.7855 10.277  2.6447 2.821412       3.841009  
1 1 1 -21 12 11 o 12.418  2.2559 1.7823  0.3906  2.8489  0.9959  1.0940  0.6427  15.230  3.3599 9.6056  3.0113 5.624114       4.511833  
1 1 1 -21 12 12 o 6.0521  1.5751 0.3502  0.1787  0.2748  0.3879  0.4146  0.3312  5.8212  2.2855 6.2831  2.1680 -0.4619503     3.150176  
1 1 1 -21 12 13 o 4.3959  1.9363 0.0000  0.0000  ?       ?       -0.0276 0.3301  ?       ?      4.3959  1.9363 ?              ?         
1 1 1 -21 12 14 f 6.1896  2.2490 0.0000  0.0000  ?       ?       0.4186  0.3604  ?       ?      6.1896  2.2490 ?              ?         
1 1 1 -21 13 1  o 20.003  1.1598 4.0979  0.3262  4.6768  0.6633  3.5375  0.6420  21.420  1.5483 18.586  1.7271 2.833982       2.319531  
1 1 1 -21 13 2  o 9.9134  1.4827 1.0446  0.1977  1.1170  0.4573  0.9894  0.3482  10.166  2.3024 9.6609  1.8687 0.5050621      2.965308  
1 1 1 -21 13 3  o 11.041  2.0689 1.2077  0.2764  1.8524  0.9330  0.9364  0.3927  12.754  3.5367 9.3273  2.1478 3.426638       4.137788  
1 1 1 -21 13 4  o 10.632  1.5938 1.1879  0.2252  1.4727  0.5529  0.9922  0.3801  11.644  2.4514 9.6213  2.0376 2.022282       3.187645  
1 1 1 -21 13 5  o 27.243  1.7281 7.7449  0.6582  8.6971  1.4833  6.9853  1.1833  28.651  2.5885 25.835  2.2900 2.815804       3.456106  
1 1 1 -21 13 6  o 24.488  1.7884 6.2799  0.6119  7.3446  1.3898  5.4424  1.0933  26.255  2.6468 22.722  2.4059 3.532368       3.576822  
1 1 1 -21 13 7  o 16.373  2.2271 3.1531  0.4403  2.4466  1.2032  3.5609  0.6945  14.211  4.0411 18.535  1.8734 -4.323023      4.454206  
1 1 1 -21 13 8  f 14.801  1.7973 2.3443  0.3569  2.6497  0.8508  2.1235  0.6150  15.396  2.8699 14.206  2.1645 1.189947       3.594643  
1 1 1 -21 13 9  o 14.636  1.7926 2.3439  0.3477  2.3140  0.6008  2.3851  0.8252  14.823  2.0264 14.449  2.9576 0.3748732      3.585218  
1 1 1 -21 13 10 o 18.058  2.4837 3.9561  0.6113  4.0881  1.2544  3.8306  1.1925  18.325  3.5494 17.791  3.4753 0.5340481      4.967452  
1 1 1 -21 13 11 o 8.1725  1.7333 0.7599  0.2154  0.6526  0.4011  0.8844  0.4654  7.6115  2.3772 8.7336  2.5230 -1.122121      3.466531  
1 1 1 -21 13 12 o 4.4864  1.3741 0.0152  0.1523  -0.1175 0.4195  0.0908  0.2391  4.7006  2.1176 4.2722  1.7516 0.4284253      2.748115  
1 1 1 -21 13 13 o 5.0675  2.1901 0.0000  0.0000  ?       ?       0.0679  0.4066  ?       ?      5.0675  2.1901 ?              ?         
1 1 1 -21 13 14 f 4.7564  1.9636 0.0000  0.0000  ?       ?       0.1442  0.3027  ?       ?      4.7564  1.9636 ?              ?         
1 1 1 -21 14 1  f 17.436  1.3880 3.1647  0.3334  2.9642  0.7476  3.3260  0.6016  16.855  2.2179 18.017  1.6695 -1.162386      2.776015  
1 1 1 -21 14 2  o 10.048  1.8481 1.0798  0.2590  1.3955  0.6236  0.8555  0.4431  11.223  2.7872 8.8734  2.4275 2.349897       3.696130  
1 1 1 -21 14 3  o 5.8804  1.5167 0.2844  0.1527  0.4528  0.4134  0.1857  0.2423  6.8862  2.4177 4.8747  1.8322 2.011508       3.033496  
1 1 1 -21 14 4  o 12.252  1.1599 1.5220  0.1967  1.6760  0.4588  1.4064  0.3444  12.760  1.7977 11.745  1.4661 1.014856       2.319763  
1 1 1 -21 14 5  o 8.1251  1.4470 0.6617  0.1604  1.0873  0.4261  0.4047  0.2573  10.022  2.1864 6.2287  1.8959 3.792922       2.893939  
1 1 1 -21 14 6  o 8.7111  1.6697 0.6879  0.1621  1.2801  0.6403  0.4872  0.2170  10.666  2.9181 6.7562  1.6238 3.909874       3.339498  
1 1 1 -21 14 7  o 27.943  1.8640 8.3663  0.7328  9.4017  1.5901  7.4811  1.3593  29.491  2.6958 26.394  2.5750 3.097368       3.727990  
1 1 1 -21 14 8  o 11.612  1.5283 1.4588  0.2410  1.3767  0.4582  1.5500  0.5086  11.280  2.1094 11.944  2.2120 -0.6638880     3.056554  
1 1 1 -21 14 9  f 13.089  1.8060 1.9256  0.3221  1.9953  0.6634  1.8597  0.6263  13.307  2.5849 12.870  2.5230 0.4374561      3.612070  
1 1 1 -21 14 10 o 9.7384  1.6875 1.0512  0.2327  1.5680  0.5397  0.6596  0.4089  11.788  2.3726 7.6892  2.4003 4.098386       3.374991  
1 1 1 -21 14 11 o 9.8450  1.8840 1.1615  0.2697  1.0051  0.6185  1.2825  0.4781  9.1232  2.9650 10.567  2.3252 -1.443695      3.767946  
1 1 1 -21 14 12 o 6.2456  2.3530 0.0000  0.0000  ?       ?       0.3810  0.4000  ?       ?      6.2456  2.3530 ?              ?         
1 1 1 -21 14 13 o 7.4254  2.9166 0.0000  0.0000  ?       ?       0.6377  0.6320  ?       ?      7.4254  2.9166 ?              ?         
1 1 1 -21 15 1  f 19.331  1.4947 3.8403  0.3881  4.2095  0.9748  3.5960  0.6449  19.960  2.4419 18.701  1.7242 1.258837       2.989301  
1 1 1 -21 15 2  o 15.834  1.1415 2.5218  0.2514  3.1618  0.5839  2.0378  0.4414  17.554  1.6630 14.113  1.5639 3.440609       2.282902  
1 1 1 -21 15 3  o 8.7637  1.4823 0.8430  0.1782  0.5973  0.4691  0.9935  0.2875  7.6596  2.5822 9.8678  1.4566 -2.208268      2.964682  
1 1 1 -21 15 4  o 7.5428  1.7479 0.5659  0.1989  0.7239  0.5525  0.4769  0.3109  8.3384  2.8021 6.7472  2.0901 1.591224       3.495784  
1 1 1 -21 15 5  o 15.545  1.3491 2.3892  0.2807  3.8542  0.7197  1.4522  0.4603  19.277  1.8667 11.814  1.9481 7.462716       2.698133  
1 1 1 -21 15 6  o 15.177  1.8507 2.5131  0.3733  2.4975  0.8733  2.5248  0.6521  14.843  3.0465 15.512  2.1020 -0.6694679     3.701332  
1 1 1 -21 15 7  o 20.409  1.6688 4.3955  0.4762  4.9297  1.0726  3.9691  0.8563  21.437  2.5019 19.381  2.2090 2.056110       3.337538  
1 1 1 -21 15 8  f 21.992  2.0653 5.2804  0.5971  6.1860  1.5832  4.7320  0.9587  23.000  3.4416 20.985  2.2843 2.015711       4.130699  
1 1 1 -21 15 9  o 5.2812  1.3766 0.2452  0.1338  0.2321  0.3141  0.2550  0.2331  5.3973  2.0699 5.1651  1.8154 0.2321858      2.753242  
1 1 1 -21 15 10 f 19.605  2.2005 4.5195  0.5880  5.7927  1.3729  3.5658  1.0285  22.040  3.1146 17.170  3.1093 4.870224       4.400993  
1 1 1 -21 15 11 o 7.7119  1.6059 0.6820  0.1854  0.7357  0.4084  0.6373  0.3396  7.9534  2.3821 7.4703  2.1544 0.4831319      3.211825  
1 1 1 -21 15 12 o 5.3611  1.7644 0.0000  0.0000  ?       ?       0.3083  0.2190  ?       ?      5.3611  1.7644 ?              ?         
1 1 1 -21 15 13 o 6.9160  2.6986 0.0000  0.0000  ?       ?       0.5361  0.5390  ?       ?      6.9160  2.6986 ?              ?         
1 1 1 -21 16 1  o 16.394  1.2385 2.6992  0.2799  3.6403  0.6736  2.0303  0.4788  18.757  1.7956 14.031  1.7062 4.726213       2.476976  
1 1 1 -21 16 2  o 25.843  1.8091 7.0910  0.6552  8.6290  1.4365  5.8010  1.2048  28.421  2.5272 23.266  2.5893 5.155048       3.618128  
1 1 1 -21 16 3  o 19.919  1.8801 4.2422  0.4982  4.4257  1.2514  4.1208  0.8278  20.002  3.1282 19.836  2.0867 0.1655750      3.760295  
1 1 1 -21 16 4  o 6.2698  1.2296 0.4108  0.1095  0.4794  0.2661  0.3629  0.1862  6.6964  1.8992 5.8432  1.5622 0.8532243      2.459165  
1 1 1 -21 16 5  o 7.3472  1.7731 0.5290  0.2281  0.3098  0.5269  0.6964  0.4022  6.6836  2.6510 8.0108  2.3555 -1.327127      3.546293  
1 1 1 -21 16 6  o 30.498  2.4715 10.554  1.0549  13.031  2.3166  8.4828  1.9369  33.836  3.4233 27.160  3.5657 6.675680       4.943015  
1 1 1 -21 16 7  o 9.3576  1.5440 0.9133  0.1921  1.3784  0.5056  0.6283  0.3098  11.138  2.3435 7.5768  2.0108 3.561419       3.087957  
1 1 1 -21 16 8  o 8.2576  1.3959 0.7424  0.1588  0.8408  0.3618  0.6655  0.2830  8.7096  2.0989 7.8056  1.8408 0.9039822      2.791782  
1 1 1 -21 16 9  o 17.404  2.2209 0.0000  0.0000  ?       ?       3.3108  0.7730  ?       ?      17.404  2.2209 ?              ?         
1 1 1 -21 16 10 o 8.2117  1.9246 0.7229  0.2237  1.0580  0.7312  0.5752  0.3222  9.2716  3.2192 7.1518  2.1101 2.119771       3.849112  
1 1 1 -21 16 11 o 10.671  2.5852 0.0000  0.0000  ?       ?       1.3735  0.5467  ?       ?      10.671  2.5852 ?              ?         
1 1 1 -21 16 12 o 6.5423  1.9436 0.0000  0.0000  ?       ?       0.4930  0.2726  ?       ?      6.5423  1.9436 ?              ?         
1 1 1 -21 16 13 o 4.2389  1.8219 0.0000  0.0000  ?       ?       0.0524  0.2785  ?       ?      4.2389  1.8219 ?              ?         
1 1 1 -21 17 1  o 15.769  1.5084 2.6161  0.3356  2.4124  0.6686  2.8214  0.6740  15.124  2.2103 16.414  2.0532 -1.290298      3.016860  
1 1 1 -21 17 2  o 25.367  1.8683 6.9011  0.6584  7.2972  1.4966  6.5900  1.1754  25.828  2.8974 24.907  2.3597 0.9207668      3.736674  
1 1 1 -21 17 3  o 17.667  1.3863 3.2396  0.3447  3.7048  0.7423  2.8363  0.6436  18.842  1.9697 16.492  1.9511 2.349197       2.772514  
1 1 1 -21 17 4  o 10.851  1.6607 1.2606  0.2406  1.5835  0.5870  1.0364  0.4077  11.953  2.5329 9.7496  2.1485 2.203352       3.321392  
1 1 1 -21 17 5  o 15.054  1.3436 2.1996  0.2567  3.1014  0.7657  1.7449  0.3861  17.078  2.2418 13.031  1.4817 4.047497       2.687238  
1 1 1 -21 17 6  o 12.478  1.4245 1.6480  0.2404  2.2655  0.5453  1.1612  0.4299  14.691  1.8560 10.266  2.1616 4.425199       2.849087  
1 1 1 -21 17 7  o 12.988  1.6750 1.7860  0.2922  2.4867  0.7359  1.3246  0.4846  15.082  2.4396 10.894  2.2960 4.187633       3.350072  
1 1 1 -21 17 8  o 12.707  2.2264 1.9559  0.3853  2.0142  0.9596  1.9168  0.6438  12.501  3.6265 12.914  2.5838 -0.4132862     4.452777  
1 1 1 -21 17 9  f 11.384  1.8048 1.5203  0.2843  1.3009  0.5678  1.7404  0.5695  10.445  2.6994 12.324  2.3963 -1.878971      3.609577  
1 1 1 -21 17 10 o 10.456  2.1148 1.3744  0.3238  1.3440  0.7999  1.3950  0.5440  10.100  3.3718 10.812  2.5535 -0.7118568     4.229549  
1 1 1 -21 17 11 o 4.5320  1.8210 0.0000  0.0000  ?       ?       0.1393  0.2523  ?       ?      4.5320  1.8210 ?              ?         
1 1 1 -21 17 12 o 5.3523  1.7531 0.0000  0.0000  ?       ?       0.3147  0.2162  ?       ?      5.3523  1.7531 ?              ?         
1 1 1 -21 18 1  o 36.730  3.4748 17.624  1.7282  18.236  4.0741  17.174  3.0013  35.757  5.6969 37.703  3.9802 -1.946682      6.949616  
1 1 1 -21 18 2  o 13.812  1.6609 2.0395  0.3108  2.3538  0.7280  1.8055  0.5422  14.548  2.5956 13.077  2.0731 1.471060       3.321862  
1 1 1 -21 18 3  o 6.1353  1.4834 0.3329  0.1343  0.6127  0.4242  0.2033  0.1965  7.5665  2.4553 4.7041  1.6653 2.862398       2.966750  
1 1 1 -21 18 4  f 8.7792  1.5662 0.8080  0.1803  1.1014  0.5010  0.6430  0.2817  9.8717  2.5267 7.6866  1.8514 2.185021       3.132423  
1 1 1 -21 18 5  o 5.2585  1.4478 0.1561  0.1579  0.4010  0.3663  -0.0294 0.2775  6.4025  2.2729 4.1146  1.7941 2.287920       2.895651  
1 1 1 -21 18 6  o 19.086  1.7618 3.7279  0.4311  5.3415  1.2626  2.8913  0.6546  21.682  2.9115 16.490  1.9847 5.192123       3.523645  
1 1 1 -21 18 7  o 6.7102  1.4895 0.4899  0.1573  0.5001  0.3046  0.4790  0.3251  6.7585  2.0641 6.6619  2.1481 0.9663057E-01  2.979080  
1 1 1 -21 18 8  o 13.751  1.8615 2.1598  0.3523  2.7561  0.7918  1.6819  0.6347  15.598  2.5381 11.905  2.7237 3.693545       3.722981  
1 1 1 -21 18 9  o 6.2412  1.3355 0.4292  0.1289  0.3708  0.2825  0.4783  0.2369  5.9202  2.0037 6.5622  1.7662 -0.6420412     2.670953  
1 1 1 -21 18 10 f 4.7321  1.8736 0.0000  0.0000  ?       ?       0.1653  0.2627  ?       ?      4.7321  1.8736 ?              ?         
1 1 1 -21 18 11 o 6.5942  2.3304 0.0000  0.0000  ?       ?       0.4965  0.3846  ?       ?      6.5942  2.3304 ?              ?         
1 1 1 -21 18 12 o 3.8886  1.6604 0.0000  0.0000  ?       ?       0.0443  0.2286  ?       ?      3.8886  1.6604 ?              ?         
1 1 1 -21 19 1  o 11.215  1.3517 1.3389  0.2020  2.1315  0.4656  0.7314  0.3568  14.312  1.6267 8.1190  2.1593 6.192513       2.703460  
1 1 1 -21 19 2  o 6.3815  1.5616 0.3991  0.1702  0.5427  0.3868  0.2862  0.3039  7.1337  2.3446 5.6293  2.0633 1.504403       3.123204  
1 1 1 -21 19 3  o 19.583  1.9879 4.0416  0.5093  5.7518  1.4316  3.0971  0.7906  22.268  3.2145 16.897  2.3396 5.370687       3.975744  
1 1 1 -21 19 4  o 15.285  1.4395 2.4944  0.3104  2.6840  0.6201  2.3044  0.6213  15.907  1.9493 14.663  2.1188 1.243727       2.879040  
1 1 1 -21 19 5  o 16.609  1.3967 2.9395  0.3244  2.3296  0.6130  3.6251  0.6891  14.723  2.0817 18.495  1.8629 -3.771591      2.793475  
1 1 1 -21 19 6  o 9.7013  1.5538 1.0252  0.1933  1.1267  0.5414  0.9689  0.3006  9.7815  2.6863 9.6212  1.5622 0.1602697      3.107546  
1 1 1 -21 19 7  o 19.238  2.1521 4.3444  0.5701  5.0458  1.3585  3.8371  0.9824  20.213  3.3605 18.262  2.6896 1.951006       4.304268  
1 1 1 -21 19 8  o 8.3129  1.5639 0.7919  0.1875  0.6524  0.3514  0.9513  0.4018  7.5490  2.1961 9.0769  2.2271 -1.527811      3.127740  
1 1 1 -21 19 9  o 9.8646  1.4002 1.0782  0.1914  0.8057  0.3489  1.4091  0.4238  8.3602  2.0900 11.369  1.8638 -3.008731      2.800348  
1 1 1 -21 19 10 o 6.1389  2.0643 0.0000  0.0000  ?       ?       0.4231  0.2998  ?       ?      6.1389  2.0643 ?              ?         
1 1 1 -21 19 11 o 8.9102  2.5643 0.0000  0.0000  ?       ?       1.0262  0.4817  ?       ?      8.9102  2.5643 ?              ?         
1 1 1 -21 20 1  o 10.504  1.4601 1.1970  0.2049  1.0032  0.3547  1.4622  0.4853  9.5563  1.9236 11.451  2.1971 -1.895035      2.920222  
1 1 1 -21 20 2  o 10.350  1.8297 1.1188  0.2434  1.9264  0.7257  0.7113  0.3661  12.744  2.9100 7.9554  2.2186 4.788370       3.659308  
1 1 1 -21 20 3  o 14.125  1.6553 2.1613  0.3135  3.1783  0.7489  1.4289  0.5393  17.090  2.1912 11.159  2.4815 5.930602       3.310514  
1 1 1 -21 20 4  o 6.9721  1.4250 0.5185  0.1362  0.5734  0.3986  0.4899  0.2069  7.2272  2.3802 6.7170  1.5676 0.5102110      2.849995  
1 1 1 -21 20 5  o 13.138  2.1547 2.0297  0.3586  2.4424  1.0207  1.8062  0.5528  13.618  3.6660 12.659  2.2654 0.9585733      4.309435  
1 1 1 -21 20 6  o 12.419  1.9269 1.7861  0.3085  2.0991  0.8236  1.5987  0.4932  12.909  3.2015 11.929  2.1452 0.9798193      3.853795  
1 1 1 -21 20 7  o 6.4002  1.3715 0.4455  0.1301  0.3880  0.3628  0.4777  0.2030  6.1999  2.2560 6.6006  1.5602 -0.4007125     2.742917  
1 1 1 -21 20 8  o 9.4092  1.3370 0.9632  0.1738  1.4594  0.4048  0.5897  0.3047  11.633  1.7398 7.1848  2.0306 4.448646       2.673978  
1 1 1 -21 20 9  o 14.066  3.9918 0.0000  0.0000  ?       ?       3.1198  1.1752  ?       ?      14.066  3.9918 ?              ?         
1 1 1 -21 20 10 o 14.090  3.1080 0.0000  0.0000  ?       ?       2.6994  0.8523  ?       ?      14.090  3.1080 ?              ?         
1 1 1 -21 21 1  o 15.500  1.6166 2.5210  0.3332  3.5535  0.9036  1.9180  0.5277  17.685  2.5546 13.314  1.9818 4.370391       3.233231  
1 1 1 -21 21 2  o 13.405  1.6289 2.0216  0.2961  2.6969  0.6326  1.4274  0.5566  15.777  2.0047 11.034  2.5680 4.743474       3.257807  
1 1 1 -21 21 3  o 10.749  1.6409 1.3157  0.2388  1.2473  0.4277  1.4023  0.5409  10.543  2.1027 10.955  2.5198 -0.4116058     3.281825  
1 1 1 -21 21 4  o 6.3867  1.3396 0.4375  0.1367  0.6397  0.2795  0.2438  0.2677  7.5758  1.8567 5.1976  1.9315 2.378121       2.679178  
1 1 1 -21 21 5  o 9.0625  1.4991 0.9378  0.1871  0.9617  0.3402  0.9087  0.4157  9.2902  1.8966 8.8349  2.3222 0.4552698      2.998265  
1 1 1 -21 21 6  o 7.1603  1.7099 0.5440  0.1820  0.7039  0.5679  0.4685  0.2678  7.8390  2.8255 6.4817  1.9266 1.357316       3.419847  
1 1 1 -21 21 7  o 7.0313  1.4434 0.5617  0.1530  0.6876  0.3218  0.4475  0.2917  7.7267  2.0485 6.3358  2.0341 1.390986       2.886855  
1 1 1 -21 21 8  o 9.2097  3.1104 0.0000  0.0000  ?       ?       1.1531  0.6807  ?       ?      9.2097  3.1104 ?              ?         
1 1 1 -21 21 9  o 10.086  3.3353 0.0000  0.0000  ?       ?       1.4901  0.7827  ?       ?      10.086  3.3353 ?              ?         
1 1 1 -21 22 1  o 7.1646  1.3434 0.5497  0.1399  0.8839  0.3369  0.3124  0.2392  8.8575  1.9543 5.4717  1.8438 3.385770       2.686805  
1 1 1 -21 22 2  o 7.2256  1.5590 0.5947  0.1739  0.5607  0.3517  0.6280  0.3441  7.0407  2.2306 7.4106  2.1787 -0.3699031     3.118052  
1 1 1 -21 22 3  o 7.3314  1.7335 0.6107  0.2109  0.6032  0.4470  0.6175  0.3993  7.3148  2.5191 7.3481  2.3820 -0.3332424E-01 3.466953  
1 1 1 -21 22 4  o 12.152  1.5543 1.6819  0.2567  1.5480  0.5539  1.7976  0.4786  11.433  2.4914 12.871  1.8592 -1.437486      3.108652  
1 1 1 -21 22 5  o 5.7376  1.4072 0.3425  0.1400  0.3931  0.2854  0.2938  0.2750  6.0249  2.0140 5.4502  1.9659 0.5747652      2.814435  
1 1 1 -21 22 6  o 6.1296  1.3728 0.4191  0.1331  0.4702  0.2814  0.3732  0.2524  6.4349  1.9877 5.8243  1.8942 0.6105337      2.745685  
1 1 1 -21 22 7  o 6.1984  2.1539 0.0000  0.0000  ?       ?       0.4284  0.3274  ?       ?      6.1984  2.1539 ?              ?         
1 1 1 -21 22 8  f 5.2988  1.9077 0.0000  0.0000  ?       ?       0.2907  0.2588  ?       ?      5.2988  1.9077 ?              ?         
1 1 1 -21 23 1  o 7.8627  1.4386 0.7143  0.1603  0.7227  0.2928  0.7042  0.3544  7.9784  1.8661 7.7471  2.1900 0.2312765      2.877225  
1 1 1 -21 23 2  o 6.0000  1.3669 0.3965  0.1311  0.3688  0.2457  0.4281  0.2809  5.8003  1.8674 6.1997  1.9966 -0.3994198     2.733774  
1 1 1 -21 23 3  o 7.6109  1.4780 0.6694  0.1666  0.4948  0.3177  0.8619  0.3503  6.5969  2.1232 8.6249  2.0567 -2.027994      2.955992  
1 1 1 -21 23 4  o 7.1328  1.3717 0.5868  0.1423  0.6240  0.2788  0.5481  0.2907  7.3758  1.8831 6.8899  1.9950 0.4858427      2.743392  
1 1 1 -21 23 5  o 6.5671  1.6457 0.4831  0.1875  0.5007  0.4501  0.4705  0.3215  6.7162  2.5028 6.4179  2.1375 0.2982984      3.291330  
1 1 1 -21 23 6  o 7.9419  2.7078 0.0000  0.0000  ?       ?       0.7972  0.5159  ?       ?      7.9419  2.7078 ?              ?         
1 1 1 -21 23 7  f 11.310  2.9556 0.0000  0.0000  ?       ?       1.7436  0.6759  ?       ?      11.310  2.9556 ?              ?         
1 1 1 -21 24 1  o 9.6403  2.0384 1.2280  0.2982  1.1254  0.5629  1.3436  0.6342  9.2756  2.8004 10.005  2.9629 -0.7294083     4.076870  
1 1 1 -21 24 2  o 6.0587  1.4686 0.4041  0.1523  0.3143  0.2899  0.5034  0.3210  5.5301  2.0163 6.5874  2.1357 -1.057376      2.937179  
1 1 1 -21 24 3  o 4.9119  1.4476 0.1406  0.1347  0.3444  0.4525  0.0542  0.1917  6.1089  2.4453 3.7149  1.5500 2.393987       2.895137  
1 1 1 -21 24 4  o 4.5557  1.2373 0.1684  0.1147  0.0821  0.2536  0.2396  0.2095  4.2561  1.7796 4.8553  1.7195 -0.5992084     2.474600  
1 1 1 -21 24 5  o 6.4480  1.2786 0.4768  0.1200  0.4363  0.2174  0.5267  0.2679  6.1813  1.7046 6.7146  1.9062 -0.5332618     2.557176  
1 1 1 -21 24 6  o 6.9287  1.5920 0.5289  0.1861  1.0322  0.4552  0.1809  0.3147  8.9350  2.4675 4.9223  2.0123 4.012692       3.183958  
1 1 1 -21 25 1  f 4.2052  1.2650 0.0256  0.1385  -0.1525 0.2956  0.1827  0.2607  3.7100  1.7101 4.7003  1.8646 -0.9903214     2.530069  
1 1 1 -21 25 2  o 9.5926  1.6440 1.1430  0.2158  1.0973  0.3730  1.2058  0.5121  9.6136  2.0056 9.5717  2.6055 0.4189682E-01  3.288028  
1 1 1 -21 25 3  o 4.7561  1.3903 0.0858  0.1637  -0.1641 0.3310  0.3303  0.3238  3.9093  1.8048 5.6029  2.1152 -1.693577      2.780565  
1 1 1 -20 0  1  o 14.999  1.8354 2.3601  0.5370  2.3601  0.5370  2.3601  0.5370  14.999  1.8354 14.999  1.8354 0.000000       0.000000  
1 1 1 -20 0  2  o 6.4720  2.5145 0.5770  0.3086  0.5770  0.3086  0.5770  0.3086  6.4720  2.5145 6.4720  2.5145 0.000000       0.000000  
1 1 1 -20 0  3  o 7.5160  3.0972 0.8008  0.4589  0.8008  0.4589  0.8008  0.4589  7.5160  3.0972 7.5160  3.0972 -0.000000      0.000000  
1 1 1 -20 0  4  o 4.9939  2.5777 0.3708  0.3269  0.3708  0.3269  0.3708  0.3269  4.9939  2.5777 4.9939  2.5777 0.000000       0.000000  
1 1 1 -20 0  5  o 65.271  3.0980 43.566  4.0247  43.566  4.0247  43.566  4.0247  65.271  3.0980 65.271  3.0980 0.000000       0.000000  
1 1 1 -20 0  6  o 53.348  8.2214 32.869  8.3102  32.869  8.3102  32.869  8.3102  53.348  8.2214 53.348  8.2214 -0.000000      0.000000  
1 1 1 -20 0  7  o 26.417  1.7864 7.1138  0.9351  7.1138  0.9351  7.1138  0.9351  26.417  1.7864 26.417  1.7864 0.000000       0.000000  
1 1 1 -20 0  8  o 16.611  2.1379 2.8292  0.7123  2.8292  0.7123  2.8292  0.7123  16.611  2.1379 16.611  2.1379 -0.000000      0.000000  
1 1 1 -20 0  9  o 14.257  2.6407 2.2447  0.6799  2.2447  0.6799  2.2447  0.6799  14.257  2.6407 14.257  2.6407 0.000000       0.000000  
1 1 1 -20 0  10 o 29.836  2.4127 9.2267  1.4214  9.2267  1.4214  9.2267  1.4214  29.836  2.4127 29.836  2.4127 -0.000000      0.000000  
1 1 1 -20 0  11 o 48.079  4.2050 24.985  3.9845  24.985  3.9845  24.985  3.9845  48.079  4.2050 48.079  4.2050 0.000000       0.000000  
1 1 1 -20 0  12 o 8.5453  3.8746 1.1133  0.7096  1.1133  0.7096  1.1133  0.7096  8.5453  3.8746 8.5453  3.8746 0.000000       0.000000  
1 1 1 -20 0  13 o 5.1349  2.9029 0.3790  0.4516  0.3790  0.4516  0.3790  0.4516  5.1349  2.9029 5.1349  2.9029 -0.000000      0.000000  
1 1 1 -20 0  14 o 7.4214  2.0654 0.6745  0.2649  0.6745  0.2649  0.6745  0.2649  7.4214  2.0654 7.4214  2.0654 0.000000       0.000000  
1 1 1 -20 0  15 o 3.5667  2.4069 -0.1366 0.4809  -0.1366 0.4809  -0.1366 0.4809  3.5667  2.4069 3.5667  2.4069 -0.000000      0.000000  
1 1 1 -20 0  16 o 4.9062  2.6354 0.3816  0.3520  0.3816  0.3520  0.3816  0.3520  4.9062  2.6354 4.9062  2.6354 -0.000000      0.000000  
1 1 1 -20 0  17 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -20 1  1  o 38.019  2.2136 14.710  1.1461  16.016  2.7876  13.797  1.9462  39.281  3.5483 36.758  2.6474 2.522709       4.427110  
1 1 1 -20 1  2  o 15.606  1.5559 2.5420  0.3240  1.7687  0.6295  3.3619  0.6675  12.967  2.5173 18.244  1.8294 -5.276841      3.111804  
1 1 1 -20 1  3  o 33.496  1.4784 11.479  0.6837  12.359  1.2512  10.419  1.5074  34.985  1.7882 32.008  2.3547 2.976665       2.956741  
1 1 1 -20 1  4  f 15.655  1.7074 2.5197  0.3673  3.0197  0.7865  2.0817  0.6890  17.234  2.2819 14.077  2.5404 3.157496       3.414760  
1 1 1 -20 1  5  o 10.100  1.6108 1.0643  0.2210  0.9451  0.3903  1.2199  0.5096  9.4676  2.1150 10.732  2.4303 -1.264671      3.221696  
1 1 1 -20 1  6  o 30.878  2.0561 9.7477  0.8756  9.3109  1.5326  10.330  2.0428  30.180  2.5391 31.576  3.2347 -1.395552      4.112246  
1 1 1 -20 1  7  o 18.375  1.7834 3.3905  0.4124  3.7004  1.1673  3.2212  0.6377  18.907  3.0868 17.843  1.7871 1.064304       3.566796  
1 1 1 -20 1  8  o 15.501  1.7714 2.5271  0.3692  2.3419  0.8200  2.6787  0.6716  14.795  2.8737 16.206  2.0721 -1.410759      3.542812  
1 1 1 -20 1  9  o 15.454  1.7434 2.4806  0.3706  2.1007  0.7037  2.9034  0.7831  14.073  2.5977 16.834  2.3260 -2.761061      3.486829  
1 1 1 -20 1  10 o 19.281  1.6325 3.8071  0.4399  3.5057  0.7919  4.1839  0.9896  18.470  2.1437 20.092  2.4627 -1.621605      3.265022  
1 1 1 -20 1  11 o 13.338  1.8539 1.9195  0.3370  1.7789  0.6651  2.0639  0.6833  12.811  2.6822 13.866  2.5601 -1.055217      3.707874  
1 1 1 -20 1  12 o 9.0627  1.9545 0.8581  0.2595  1.0470  0.6729  0.7395  0.4224  9.8233  3.0816 8.3021  2.4051 1.521206       3.909042  
1 1 1 -20 1  13 o 10.760  2.1226 1.3043  0.3570  1.7695  0.6469  0.7315  0.7967  12.664  2.6408 8.8561  3.3238 3.808270       4.245215  
1 1 1 -20 1  14 o 10.125  1.8776 1.1091  0.2702  1.6213  0.6475  0.7424  0.4636  11.995  2.7553 8.2549  2.5515 3.740507       3.755213  
1 1 1 -20 1  15 o 5.5872  1.4982 0.2618  0.1611  0.2708  0.2872  0.2503  0.3668  5.4680  2.0055 5.7063  2.2263 -0.2382946     2.996396  
1 1 1 -20 1  16 o 11.384  1.8570 1.5896  0.2792  1.2151  0.7716  1.8019  0.4376  9.7565  3.3115 13.011  1.6815 -3.254879      3.713982  
1 1 1 -20 1  17 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -20 2  1  o 33.966  1.9937 11.819  0.9576  12.019  1.9124  11.618  1.9178  34.262  2.7909 33.671  2.8479 0.5917358      3.987419  
1 1 1 -20 2  2  o 45.983  2.2255 21.779  1.4465  22.822  2.9364  20.767  2.8510  47.080  3.1185 44.886  3.1758 2.193642       4.450946  
1 1 1 -20 2  3  o 38.111  2.0900 14.705  1.0224  15.800  2.7860  14.071  1.6152  38.983  3.5734 37.240  2.1686 1.743820       4.179934  
1 1 1 -20 2  4  o 19.240  1.7021 3.6688  0.4375  4.3236  1.1370  3.2593  0.7111  20.540  2.7676 17.940  1.9820 2.600559       3.404109  
1 1 1 -20 2  5  o 10.021  1.4796 1.0254  0.1934  0.9765  0.3130  1.1045  0.5057  9.8402  1.5907 10.202  2.4954 -0.3622780     2.959294  
1 1 1 -20 2  6  o 17.997  1.5677 3.1948  0.3833  3.9484  0.9677  2.7006  0.6346  19.666  2.4605 16.327  1.9435 3.338421       3.135470  
1 1 1 -20 2  7  o 7.5650  1.6496 0.4456  0.1918  0.0749  0.2916  1.1578  0.5602  4.7059  1.9325 10.424  2.6741 -5.718009      3.299297  
1 1 1 -20 2  8  o 31.901  1.5819 10.390  0.7115  11.665  1.4973  9.2367  1.3558  33.767  2.2171 30.036  2.2570 3.731398       3.163820  
1 1 1 -20 2  9  o 23.754  1.8409 5.7439  0.5819  6.1980  1.4853  5.4514  0.9568  24.385  3.0454 23.123  2.0689 1.261683       3.681705  
1 1 1 -20 2  10 o 29.457  1.5794 8.9433  0.6565  9.8062  1.3397  8.1140  1.2875  30.875  2.1696 28.038  2.2959 2.836901       3.158865  
1 1 1 -20 2  11 o 32.217  2.0264 10.957  0.9194  10.884  1.7460  11.037  1.9422  32.194  2.7117 32.240  3.0120 -0.4609299E-01 4.052842  
1 1 1 -20 2  12 o 31.921  4.0731 13.104  1.7745  12.191  3.7525  13.923  3.3664  29.840  6.4698 34.002  4.9502 -4.162476      8.146282  
1 1 1 -20 2  13 o 13.132  1.9147 1.8706  0.3296  1.8164  0.5421  1.9547  0.8410  13.199  2.0538 13.066  3.2321 0.1328306      3.829459  
1 1 1 -20 2  14 o 11.788  2.1258 1.5857  0.3487  1.6498  0.8194  1.5383  0.6071  11.865  3.3224 11.712  2.6528 0.1529770      4.251539  
1 1 1 -20 2  15 o 13.732  1.8098 2.0490  0.3175  2.5057  0.8583  1.7808  0.5040  14.531  3.0506 12.934  1.9483 1.596855       3.619663  
1 1 1 -20 2  16 f 12.631  1.9243 1.8724  0.3195  2.1777  0.8058  1.6719  0.5293  13.168  3.1063 12.094  2.2720 1.074384       3.848565  
1 1 1 -20 2  17 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -20 3  1  o 51.649  2.2679 27.418  1.6449  29.298  3.5934  25.831  3.0336  53.187  3.3781 50.112  3.0269 3.075829       4.535786  
1 1 1 -20 3  2  o 27.093  1.9374 7.5121  0.7378  7.5082  1.5741  7.5156  1.3887  27.047  2.9099 27.139  2.5585 -0.9233665E-01 3.874746  
1 1 1 -20 3  3  o 15.605  2.0044 2.5156  0.4305  2.0786  0.7895  3.0397  0.9469  13.981  2.9189 17.230  2.7478 -3.248924      4.008771  
1 1 1 -20 3  4  o 33.470  1.6113 11.391  0.7626  11.642  1.5454  11.147  1.5055  33.832  2.2839 33.107  2.2736 0.7251549      3.222677  
1 1 1 -20 3  5  o 28.662  1.3360 8.3816  0.5325  7.5949  1.1456  9.0647  0.9948  27.356  2.0939 29.968  1.6598 -2.611805      2.671944  
1 1 1 -20 3  6  o 24.415  1.7740 6.1356  0.5945  5.7533  1.3491  6.4368  1.0629  23.653  2.8518 25.176  2.1109 -1.522898      3.548048  
1 1 1 -20 3  7  o 10.283  1.8237 1.1238  0.2642  1.0694  0.4996  1.1849  0.5605  10.026  2.4978 10.540  2.6579 -0.5137329     3.647387  
1 1 1 -20 3  8  o 50.472  2.2677 26.685  1.6171  25.606  3.1307  27.838  3.3449  49.448  3.1657 51.497  3.2477 -2.048985      4.535339  
1 1 1 -20 3  9  o 35.919  1.7783 13.274  0.9006  13.447  1.8920  13.118  1.7187  36.098  2.6206 35.740  2.4044 0.3576012      3.556562  
1 1 1 -20 3  10 o 12.202  1.8234 1.6041  0.3028  1.5740  0.6583  1.6298  0.5607  12.034  2.7877 12.369  2.3512 -0.3347979     3.646835  
1 1 1 -20 3  11 o 8.9803  1.8257 0.8247  0.2238  1.0293  0.6388  0.7144  0.3445  9.7859  2.9890 8.1746  2.0972 1.611318       3.651331  
1 1 1 -20 3  12 o 10.042  2.1830 1.1033  0.3418  0.9851  0.7149  1.2116  0.6549  9.6233  3.1876 10.461  2.9833 -0.8380833     4.365909  
1 1 1 -20 3  13 o 7.7513  1.8841 0.5555  0.2394  0.9737  0.6270  0.2971  0.3873  9.4160  2.9780 6.0867  2.3089 3.329294       3.768254  
1 1 1 -20 3  14 o 6.4170  1.5556 0.4051  0.1717  0.3144  0.3835  0.4786  0.3108  6.1123  2.3036 6.7218  2.0912 -0.6095152     3.111246  
1 1 1 -20 3  15 o 21.597  2.4960 5.6772  0.7622  5.8195  1.5418  5.5381  1.5075  21.870  3.5249 21.324  3.5348 0.5460224      4.991949  
1 1 1 -20 3  16 o 7.5820  1.9164 0.6298  0.2569  0.4705  0.4579  0.8335  0.5854  6.7889  2.5255 8.3752  2.8832 -1.586350      3.832883  
1 1 1 -20 3  17 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -20 4  1  o 33.472  1.4583 11.378  0.6863  11.750  1.3087  10.969  1.4430  34.077  1.9202 32.866  2.1952 1.211178       2.916506  
1 1 1 -20 4  2  o 29.661  1.4919 8.7472  0.6027  10.076  1.4892  7.8438  1.0126  31.462  2.3667 27.860  1.8173 3.601929       2.983880  
1 1 1 -20 4  3  f 13.867  1.4998 1.8328  0.2648  2.4398  0.7774  1.5192  0.4017  15.462  2.5138 12.273  1.6365 3.189533       2.999571  
1 1 1 -20 4  4  o 10.806  1.4170 1.1064  0.1735  0.9334  0.2463  1.5187  0.5871  9.6351  1.2783 11.977  2.5293 -2.341888      2.833923  
1 1 1 -20 4  5  o 50.289  1.6651 25.720  1.1517  26.143  2.6757  25.400  2.0219  50.528  2.6478 50.050  2.0199 0.4778214      3.330237  
1 1 1 -20 4  6  o 24.254  1.7967 6.3637  0.5603  4.3390  1.2789  7.9425  0.9972  20.482  3.1220 28.026  1.7791 -7.544920      3.593301  
1 1 1 -20 4  7  o 33.778  1.6727 11.673  0.7947  11.593  1.6851  11.746  1.5041  33.621  2.5060 33.935  2.2162 -0.3136597     3.345424  
1 1 1 -20 4  8  o 25.221  1.6509 6.5053  0.5849  7.7283  1.2432  5.4187  1.1046  27.473  2.2627 22.969  2.4045 4.503195       3.301733  
1 1 1 -20 4  9  o 24.773  1.7952 6.3484  0.5891  6.4295  0.9829  6.2270  1.4705  25.124  1.9562 24.423  3.0106 0.7016792      3.590310  
1 1 1 -20 4  10 o 7.7867  1.6186 0.5513  0.2295  1.0855  0.4260  -0.0724 0.4974  10.082  2.1746 5.4911  2.3981 4.591156       3.237260  
1 1 1 -20 4  11 o 8.3241  1.5714 0.7099  0.1700  0.8202  0.5071  0.6543  0.2557  8.7829  2.6592 7.8653  1.6751 0.9176168      3.142831  
1 1 1 -20 4  12 o 8.4296  2.1249 0.6802  0.3062  0.6980  0.7911  0.6690  0.4995  8.8048  3.3107 8.0544  2.6646 0.7504826      4.249805  
1 1 1 -20 4  13 o 19.099  1.8373 3.8128  0.4813  4.6949  1.1800  3.2052  0.8128  20.794  2.8373 17.404  2.3350 3.389544       3.674564  
1 1 1 -20 4  14 o 8.7329  2.0436 0.8351  0.2936  0.8574  0.5646  0.8108  0.6118  8.8028  2.8301 8.6630  2.9489 0.1397734      4.087222  
1 1 1 -20 4  15 o 9.5406  1.7720 1.0387  0.2377  1.1464  0.5539  0.9577  0.4164  9.8865  2.7181 9.1946  2.2741 0.6918745      3.543989  
1 1 1 -20 4  16 f 14.609  1.7618 2.4587  0.3554  2.1797  0.6658  2.7781  0.7623  13.621  2.5387 15.597  2.4437 -1.975617      3.523698  
1 1 1 -20 4  17 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -20 5  1  o 12.485  1.3703 1.5886  0.2353  1.9063  0.5118  1.3183  0.4354  13.729  1.8640 11.241  2.0091 2.487737       2.740593  
1 1 1 -20 5  2  o 23.871  1.9972 5.8435  0.6713  5.9218  1.4235  5.7737  1.2704  23.991  2.9668 23.751  2.6745 0.2394409      3.994341  
1 1 1 -20 5  3  o 11.196  1.5426 1.2332  0.2324  1.8422  0.5934  0.8414  0.3819  13.465  2.2037 8.9273  2.1593 4.537209       3.085261  
1 1 1 -20 5  4  o 11.843  1.5339 1.2715  0.2266  0.7781  0.3332  2.3196  0.7078  8.5965  1.9780 15.090  2.3451 -6.493865      3.067856  
1 1 1 -20 5  5  o 21.149  1.9700 4.5927  0.5892  4.6570  1.1810  4.5288  1.1758  21.299  2.7724 20.999  2.7996 0.3005466      3.940038  
1 1 1 -20 5  6  o 53.307  3.2158 31.214  2.2186  27.077  5.4748  34.033  3.7301  49.363  5.5455 57.250  3.2577 -7.886501      6.431553  
1 1 1 -20 5  7  o 19.839  1.9296 4.0611  0.5403  3.9946  1.0375  4.1334  1.1274  19.691  2.6344 19.987  2.8202 -0.2963295     3.859227  
1 1 1 -20 5  8  o 45.567  1.6821 21.198  1.0689  22.412  2.4032  20.225  1.9252  46.637  2.5765 44.497  2.1633 2.139675       3.364245  
1 1 1 -20 5  9  o 30.891  1.9590 9.9709  0.8453  10.587  1.5920  9.2736  1.8024  32.029  2.4853 29.753  3.0289 2.275297       3.918016  
1 1 1 -20 5  10 o 8.7801  1.7357 0.8197  0.2302  0.5745  0.4622  1.0629  0.4584  7.6168  2.5631 9.9434  2.3413 -2.326539      3.471464  
1 1 1 -20 5  11 o 7.4587  1.9271 0.4757  0.2527  0.6966  0.6434  0.3328  0.4162  8.5074  3.0134 6.4100  2.4030 2.097389       3.854177  
1 1 1 -20 5  12 o 8.8366  1.8179 0.8457  0.2410  0.7751  0.4712  0.9197  0.4932  8.4932  2.5619 9.1801  2.5800 -0.6869316     3.635871  
1 1 1 -20 5  13 o 25.441  1.9135 6.9644  0.6850  7.5339  1.4808  6.4742  1.2747  26.329  2.8121 24.553  2.5958 1.776487       3.827021  
1 1 1 -20 5  14 o 9.3163  1.9789 0.9802  0.2794  0.9173  0.5123  1.0555  0.6143  9.0264  2.6600 9.6063  2.9307 -0.5799332     3.957790  
1 1 1 -20 5  15 f 6.5061  1.4914 0.4209  0.1472  0.6850  0.4013  0.2678  0.2325  7.7915  2.3671 5.2207  1.8150 2.570861       2.982844  
1 1 1 -20 5  16 o 9.8799  1.8228 1.1698  0.2569  1.2850  0.5430  1.0663  0.4877  10.319  2.6243 9.4413  2.5306 0.8772926      3.645694  
1 1 1 -20 5  17 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -20 6  1  o 29.366  1.4304 8.7679  0.5915  9.6117  1.1755  7.9135  1.1905  30.814  1.9074 27.918  2.1321 2.896482       2.860793  
1 1 1 -20 6  2  o 9.9593  2.0714 1.0129  0.3045  1.3118  0.7255  0.7968  0.5247  11.112  3.1309 8.8070  2.7129 2.304486       4.142718  
1 1 1 -20 6  3  o 25.304  1.6618 6.8252  0.5462  8.1539  0.9576  5.0609  1.2715  28.419  1.6848 22.190  2.8649 6.228771       3.323637  
1 1 1 -20 6  4  o 14.900  1.7647 2.2901  0.3574  2.1911  0.6418  2.4145  0.8066  14.682  2.1855 15.117  2.7713 -0.4348640     3.529395  
1 1 1 -20 6  5  o 45.251  3.6597 22.399  2.3418  22.188  4.6415  22.614  4.7266  45.054  5.1510 45.448  5.2001 -0.3933868     7.319407  
1 1 1 -20 6  6  o 23.903  1.8727 5.8559  0.6319  5.5169  1.2073  6.2283  1.3259  23.189  2.6031 24.617  2.6931 -1.427954      3.745490  
1 1 1 -20 6  7  o 16.268  1.9109 2.6436  0.4131  3.6294  1.0754  2.0286  0.6709  18.695  2.8762 13.840  2.5167 4.854832       3.821775  
1 1 1 -20 6  8  f 43.439  2.4434 20.086  1.3918  18.828  3.4711  20.928  2.3233  41.800  4.1520 45.078  2.5770 -3.278030      4.886765  
1 1 1 -20 6  9  o 25.364  1.8556 6.7337  0.6385  6.3372  1.4910  7.0307  1.1166  24.544  3.0374 26.183  2.1323 -1.638123      3.711128  
1 1 1 -20 6  10 o 9.0832  1.5252 0.8591  0.1933  1.2441  0.4480  0.5671  0.3399  10.816  2.1473 7.3509  2.1665 3.464604       3.050361  
1 1 1 -20 6  11 o 18.433  1.7383 3.5674  0.4498  3.1051  0.9028  4.0264  0.8964  17.180  2.6274 19.685  2.2768 -2.504881      3.476612  
1 1 1 -20 6  12 o 19.428  2.2371 4.2097  0.5776  3.7702  1.2921  4.5650  1.0446  18.079  3.7011 20.776  2.5141 -2.696396      4.474204  
1 1 1 -20 6  13 o 7.1819  1.9139 0.4312  0.2647  0.5475  0.4473  0.2627  0.6481  7.3560  2.5215 7.0078  2.8800 0.3482475      3.827834  
1 1 1 -20 6  14 o 8.8606  2.0913 0.8239  0.2886  0.5601  0.4602  1.2678  0.7741  7.3576  2.5539 10.364  3.3123 -3.006115      4.182557  
1 1 1 -20 6  15 o 12.617  2.1544 1.9676  0.4036  2.5542  0.7548  1.2936  0.8673  15.084  2.5022 10.151  3.5078 4.932324       4.308792  
1 1 1 -20 6  16 o 8.3490  2.4154 0.0000  0.0000  ?       ?       0.8240  0.4263  ?       ?      8.3490  2.4154 ?              ?         
1 1 1 -20 6  17 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -20 7  1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -20 7  2  o 12.538  1.4871 1.3713  0.2197  2.3842  0.7725  0.9689  0.3069  15.274  2.5287 9.8021  1.5656 5.472237       2.974134  
1 1 1 -20 7  3  o 20.781  1.5229 3.7110  0.3454  6.3432  1.3478  2.8038  0.4645  24.873  2.7093 16.689  1.3917 8.184408       3.045782  
1 1 1 -20 7  4  o 9.5506  1.9664 0.0000  0.0000  ?       ?       0.9577  0.3627  ?       ?      9.5506  1.9664 ?              ?         
1 1 1 -20 7  5  o 62.760  3.5599 42.646  3.0208  45.326  7.3717  40.786  5.1180  63.550  5.8000 61.971  4.1293 1.578293       7.119772  
1 1 1 -20 7  6  o 30.908  1.7970 9.8128  0.7853  9.7982  1.5890  9.8272  1.5525  30.874  2.5733 30.941  2.5089 -0.6642723E-01 3.593946  
1 1 1 -20 7  7  o 20.449  1.9104 4.3686  0.5047  4.1297  1.3014  4.5200  0.8245  19.827  3.2820 21.072  1.9564 -1.245155      3.820823  
1 1 1 -20 7  8  o 20.204  1.6090 4.2451  0.4474  5.4006  0.9028  3.1100  0.8869  23.034  1.9596 17.374  2.5524 5.660601       3.217912  
1 1 1 -20 7  9  o 23.728  1.9899 6.0728  0.6048  5.1295  1.5128  6.7010  1.0075  21.869  3.4587 25.587  1.9688 -3.717981      3.979794  
1 1 1 -20 7  10 o 13.689  1.6213 1.9408  0.3029  2.4983  0.6847  1.4983  0.5433  15.554  2.2010 11.825  2.3811 3.729741       3.242555  
1 1 1 -20 7  11 o 22.431  2.0605 5.4366  0.6330  5.9772  1.1560  4.7824  1.3990  23.900  2.4183 20.963  3.3368 2.937544       4.121005  
1 1 1 -20 7  12 o 10.300  1.8064 1.1320  0.2582  0.8124  0.4439  1.5763  0.6174  8.6447  2.4533 11.955  2.6520 -3.310680      3.612767  
1 1 1 -20 7  13 o 8.9170  2.0144 0.8667  0.2872  0.7906  0.5673  0.9447  0.5816  8.5928  2.8396 9.2413  2.8580 -0.6484985     4.028848  
1 1 1 -20 7  14 o 18.251  3.1442 4.4496  0.8061  5.0047  1.6570  3.9238  1.5699  19.514  4.3570 16.989  4.5343 2.525421       6.288351  
1 1 1 -20 7  15 f 12.940  2.1020 2.0480  0.3782  2.3408  0.7258  1.7293  0.7897  14.166  2.6599 11.713  3.2556 2.452585       4.204032  
1 1 1 -20 7  16 o 12.746  3.7759 0.0000  0.0000  ?       ?       2.3341  1.0299  ?       ?      12.746  3.7759 ?              ?         
1 1 1 -20 7  17 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -20 8  1  o 32.841  1.4004 10.745  0.6073  11.839  1.5873  10.067  0.9837  34.087  2.3282 31.595  1.5567 2.492279       2.800703  
1 1 1 -20 8  2  o 35.669  1.4063 12.875  0.7082  13.962  1.4787  11.876  1.3590  37.110  1.9923 34.228  1.9852 2.882099       2.812570  
1 1 1 -20 8  3  o 6.4214  1.7060 0.2758  0.1967  -0.0545 0.6518  0.4186  0.2817  6.4121  2.7721 6.4307  1.9892 -0.1858521E-01 3.411930  
1 1 1 -20 8  4  o 50.577  3.1737 26.554  1.6676  29.547  6.0584  25.417  2.3010  51.216  5.9145 49.939  2.3039 1.277294       6.347397  
1 1 1 -20 8  5  o 36.525  2.9615 10.216  0.8841  23.873  5.1456  7.3822  1.0675  46.089  5.5823 26.961  1.9798 19.12765       5.922924  
1 1 1 -20 8  6  o 23.600  1.7742 5.6681  0.5465  6.0217  1.4409  5.4521  0.8803  24.044  2.9964 23.157  1.9009 0.8869915      3.548435  
1 1 1 -20 8  7  o 19.430  1.7650 3.8819  0.4832  4.3834  0.9966  3.4099  0.9381  20.666  2.4113 18.194  2.5780 2.472178       3.529938  
1 1 1 -20 8  8  o 21.997  1.6228 4.9952  0.5007  5.5422  0.9813  4.4253  1.0225  23.278  2.1078 20.715  2.4679 2.563021       3.245528  
1 1 1 -20 8  9  f 27.054  2.4343 8.0060  0.9025  9.6621  1.7445  6.2308  1.8700  30.292  2.8795 23.816  3.9259 6.475582       4.868641  
1 1 1 -20 8  10 o 17.148  2.5156 3.1504  0.5640  4.2980  1.4620  2.4298  0.9182  19.474  3.8915 14.822  3.1888 4.651647       5.031158  
1 1 1 -20 8  11 o 17.390  1.7859 3.0373  0.4048  2.5511  0.6321  3.9031  1.1256  15.708  2.0121 19.072  2.9511 -3.363979      3.571758  
1 1 1 -20 8  12 o 27.336  2.2926 8.2838  0.8788  9.3883  1.7546  7.1757  1.7606  29.365  2.9876 25.308  3.4783 4.056564       4.585180  
1 1 1 -20 8  13 o 12.145  1.7144 1.5995  0.2812  1.9382  0.6387  1.3331  0.5024  13.277  2.4970 11.014  2.3498 2.262506       3.428760  
1 1 1 -20 8  14 o 18.090  2.2869 3.8813  0.5518  4.1493  0.9923  3.5454  1.2431  19.389  2.5590 16.792  3.7910 2.596996       4.573895  
1 1 1 -20 8  15 o 8.4762  1.9773 0.8437  0.2753  0.8811  0.5282  0.8030  0.5748  8.6333  2.7337 8.3190  2.8575 0.3143644      3.954514  
1 1 1 -20 8  16 o 13.455  2.6377 0.0000  0.0000  ?       ?       2.2031  0.6845  ?       ?      13.455  2.6377 ?              ?         
1 1 1 -20 8  17 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -20 9  1  o 34.048  1.6529 11.731  0.7575  12.352  1.8759  11.311  1.2705  34.685  2.7042 33.412  1.9013 1.273102       3.305730  
1 1 1 -20 9  2  o 33.193  1.8401 11.079  0.8278  12.594  2.0621  10.063  1.3830  34.939  2.9510 31.447  2.1989 3.491692       3.680198  
1 1 1 -20 9  3  o 23.423  1.6796 5.5521  0.5191  5.8371  1.3383  5.3715  0.8480  23.813  2.8099 23.032  1.8410 0.7813454      3.359269  
1 1 1 -20 9  4  o 9.4640  1.6034 0.9351  0.2002  0.8512  0.5534  0.9826  0.3137  9.0648  2.7849 9.8632  1.5901 -0.7983723     3.206838  
1 1 1 -20 9  5  o 17.935  1.5460 3.2179  0.3774  3.7338  0.9352  2.8688  0.6328  19.066  2.4526 16.804  1.8829 2.262518       3.091981  
1 1 1 -20 9  6  o 26.405  1.9416 6.7664  0.5894  8.5639  1.9815  6.0054  0.8389  28.472  3.4798 24.338  1.7235 4.133698       3.883240  
1 1 1 -20 9  7  o 16.872  2.0274 0.0000  0.0000  ?       ?       2.9006  0.6841  ?       ?      16.872  2.0274 ?              ?         
1 1 1 -20 9  8  o 16.018  1.9363 2.7023  0.4224  2.8502  0.9466  2.5831  0.7629  16.230  3.0288 15.807  2.4132 0.4224825      3.872617  
1 1 1 -20 9  9  f 10.949  1.7325 1.1708  0.2514  2.1767  0.7018  0.6094  0.3917  14.256  2.5539 7.6426  2.3417 6.613275       3.464948  
1 1 1 -20 9  10 o 23.187  2.0706 6.0112  0.5994  7.1378  1.0467  4.5019  1.4023  26.338  1.9871 20.036  3.6332 6.301924       4.141115  
1 1 1 -20 9  11 o 16.817  1.5396 2.9506  0.3643  3.0247  0.6966  2.8694  0.7638  17.081  2.0393 16.554  2.3071 0.5264168      3.079142  
1 1 1 -20 9  12 o 14.508  2.2934 2.4087  0.4574  2.2629  0.8666  2.5717  0.9685  14.079  3.1560 14.937  3.3283 -0.8578272     4.586759  
1 1 1 -20 9  13 o 7.4749  1.7551 0.5648  0.2142  0.8100  0.5032  0.3832  0.3729  8.5704  2.6599 6.3794  2.2905 2.190943       3.510234  
1 1 1 -20 9  14 o 10.413  1.9953 1.2494  0.2986  1.6360  0.6876  0.9526  0.5278  11.743  2.9334 9.0824  2.7055 2.660352       3.990563  
1 1 1 -20 9  15 o 12.756  2.6115 2.2198  0.4977  2.1677  0.9699  2.2748  1.0225  12.652  3.6380 12.861  3.7475 -0.2091084     5.222908  
1 1 1 -20 9  16 f 6.4572  2.1197 0.0000  0.0000  ?       ?       0.4753  0.3161  ?       ?      6.4572  2.1197 ?              ?         
1 1 1 -20 9  17 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -20 10 1  o 28.020  1.2394 7.9351  0.4901  8.6886  1.0257  7.2457  0.9386  29.292  1.7509 26.748  1.7546 2.543278       2.478741  
1 1 1 -20 10 2  o 31.596  1.5056 10.178  0.6670  10.030  1.4344  10.307  1.2466  31.336  2.2887 31.855  1.9567 -0.5188446     3.011153  
1 1 1 -20 10 3  o 7.4819  1.4805 0.5375  0.1817  0.1399  0.3417  0.9890  0.3880  5.2875  2.1215 9.6764  2.0656 -4.388949      2.960956  
1 1 1 -20 10 4  o 26.374  1.2712 7.0461  0.4653  6.9465  0.8342  7.1717  1.0524  26.205  1.5917 26.543  1.9824 -0.3377666     2.542306  
1 1 1 -20 10 5  o 6.6157  1.6475 0.3397  0.1587  0.7065  0.5430  0.1882  0.2243  8.4120  2.7780 4.8194  1.7720 3.592667       3.295027  
1 1 1 -20 10 6  o 20.816  1.4232 4.3703  0.4152  5.2490  0.9203  3.6479  0.7566  22.702  2.0269 18.930  1.9984 3.771732       2.846375  
1 1 1 -20 10 7  o 24.432  1.5166 6.0719  0.4828  6.2870  1.2672  5.9395  0.7800  24.655  2.5699 24.208  1.6110 0.4460564      3.033149  
1 1 1 -20 10 8  o 12.630  1.6285 1.6533  0.2776  1.8580  0.6535  1.5021  0.4827  13.156  2.5757 12.105  1.9936 1.050663       3.257079  
1 1 1 -20 10 9  o 11.375  1.7438 1.3905  0.2758  1.1596  0.5949  1.5901  0.5142  10.320  2.8081 12.431  2.0684 -2.111095      3.487638  
1 1 1 -20 10 10 o 5.9878  1.4933 0.2988  0.1587  0.5320  0.3705  0.1240  0.2777  7.1854  2.2908 4.7902  1.9164 2.395240       2.986643  
1 1 1 -20 10 11 o 20.499  1.7987 4.4519  0.5202  4.9171  1.0698  4.0117  1.0126  21.570  2.4799 19.429  2.6060 2.141211       3.597370  
1 1 1 -20 10 12 o 14.473  1.7442 2.2081  0.3358  1.8964  0.5620  2.6707  0.8342  13.448  2.0896 15.498  2.7933 -2.049415      3.488434  
1 1 1 -20 10 13 o 6.6062  1.4232 0.3720  0.1791  0.8368  0.3463  -0.1263 0.3712  8.7366  2.0204 4.4759  2.0050 4.260680       2.846419  
1 1 1 -20 10 14 o 13.993  2.0781 2.3236  0.3981  2.7057  0.8424  1.9811  0.7549  15.153  2.8836 12.834  2.9932 2.318815       4.156250  
1 1 1 -20 10 15 o 7.9945  1.8111 0.7443  0.2388  0.9254  0.4497  0.5393  0.5090  8.8410  2.4567 7.1480  2.6618 1.692977       3.622212  
1 1 1 -20 10 16 o 4.5701  1.7092 0.0000  0.0000  ?       ?       0.1905  0.2103  ?       ?      4.5701  1.7092 ?              ?         
1 1 1 -20 11 1  o 12.233  1.5602 1.4077  0.2324  2.1766  0.7238  1.0442  0.3422  14.316  2.6258 10.151  1.6857 4.164612       3.120333  
1 1 1 -20 11 2  o 26.096  1.4362 6.8462  0.5184  7.7571  1.2204  6.1734  0.9013  27.537  2.2159 24.654  1.8279 2.882792       2.872485  
1 1 1 -20 11 3  o 26.088  1.1497 6.9338  0.4186  7.4329  0.7875  6.3675  0.8934  27.129  1.4514 25.047  1.7835 2.082119       2.299439  
1 1 1 -20 11 4  o 47.648  2.1541 23.212  1.3777  26.388  3.5024  21.152  2.2711  49.961  3.5051 45.335  2.5048 4.626205       4.308105  
1 1 1 -20 11 5  o 12.430  1.3612 1.5886  0.2192  1.6230  0.5475  1.5656  0.3656  12.407  2.2927 12.452  1.4680 -0.4500008E-01 2.722447  
1 1 1 -20 11 6  o 26.626  1.9431 7.0585  0.6506  8.4944  1.8937  6.3069  0.9912  28.379  3.3364 24.872  1.9926 3.507233       3.886122  
1 1 1 -20 11 7  o 14.014  1.2439 2.0010  0.2461  1.9734  0.5063  2.0270  0.4789  13.911  1.8199 14.116  1.6962 -0.2058001     2.487752  
1 1 1 -20 11 8  o 22.662  1.8854 5.3158  0.5464  5.6229  1.4858  5.1371  0.8641  22.932  3.2397 22.392  1.9296 0.5399513      3.770804  
1 1 1 -20 11 9  o 13.127  1.7586 1.7453  0.2851  2.1864  0.8292  1.5141  0.4346  14.089  3.0299 12.166  1.7860 1.922003       3.517124  
1 1 1 -20 11 10 o 24.372  2.0866 6.4124  0.6919  6.6223  1.2148  6.1346  1.6073  25.115  2.4185 23.630  3.4009 1.485016       4.173181  
1 1 1 -20 11 11 o 10.442  1.7756 1.2087  0.2601  1.0203  0.5500  1.3778  0.4936  9.6059  2.7324 11.277  2.2683 -1.671282      3.551256  
1 1 1 -20 11 12 o 17.854  1.8207 3.4297  0.4575  3.8827  0.9342  2.9950  0.8966  19.070  2.4495 16.638  2.6945 2.431780       3.641433  
1 1 1 -20 11 13 o 17.540  2.2708 3.4835  0.5160  4.2563  1.3510  3.0059  0.8349  18.527  3.7769 16.552  2.5221 1.975557       4.541570  
1 1 1 -20 11 14 o 5.1343  1.4458 0.1335  0.1666  -0.1169 0.4067  0.3072  0.2822  4.6639  2.0937 5.6048  1.9945 -0.9408937     2.891611  
1 1 1 -20 11 15 o 6.5337  1.9150 0.0000  0.0000  ?       ?       0.4782  0.2662  ?       ?      6.5337  1.9150 ?              ?         
1 1 1 -20 11 16 o 6.3428  2.4961 0.0000  0.0000  ?       ?       0.4050  0.4637  ?       ?      6.3428  2.4961 ?              ?         
1 1 1 -20 12 1  o 39.910  2.3119 16.870  1.2450  15.615  2.9205  17.803  2.1701  38.267  3.8160 41.554  2.6112 -3.286694      4.623883  
1 1 1 -20 12 2  o 23.950  1.2552 5.7628  0.4215  6.7594  0.9374  4.9486  0.7658  25.805  1.8163 22.094  1.7331 3.710926       2.510486  
1 1 1 -20 12 3  o 11.931  1.2373 1.3621  0.1902  2.3556  0.5151  0.7805  0.3016  15.250  1.6890 8.6121  1.8086 6.637804       2.474602  
1 1 1 -20 12 4  o 13.928  1.6296 1.9453  0.3055  2.5244  0.7618  1.5575  0.5101  15.680  2.4290 12.175  2.1731 3.505418       3.259243  
1 1 1 -20 12 5  o 35.378  1.7646 12.446  0.8306  15.340  2.1994  10.689  1.3346  38.398  2.8639 32.357  2.0624 6.041309       3.529222  
1 1 1 -20 12 6  o 8.9239  1.5274 0.8138  0.1814  1.0747  0.4744  0.6523  0.2938  10.007  2.3981 7.8411  1.8924 2.165481       3.054836  
1 1 1 -20 12 7  o 24.668  1.8969 6.3204  0.6572  7.3006  1.4444  5.5020  1.2060  26.388  2.7368 22.949  2.6274 3.438353       3.793895  
1 1 1 -20 12 8  o 14.907  1.5773 2.1985  0.3181  2.9929  0.8227  1.6978  0.5186  16.963  2.4252 12.852  2.0174 4.110057       3.154602  
1 1 1 -20 12 9  o 5.8755  1.4738 0.3040  0.1520  0.4287  0.3483  0.2075  0.2696  6.6026  2.2250 5.1484  1.9332 1.454232       2.947508  
1 1 1 -20 12 10 o 16.294  1.9305 2.9343  0.3913  2.6043  1.0014  3.1459  0.6421  15.116  3.3957 17.471  1.8377 -2.355128      3.861041  
1 1 1 -20 12 11 o 7.7198  1.4938 0.6449  0.1664  0.6828  0.2921  0.5948  0.3866  7.9619  1.8653 7.4778  2.3339 0.4840155      2.987688  
1 1 1 -20 12 12 o 7.8543  1.4479 0.5583  0.1961  1.3487  0.4507  -0.0503 0.3471  11.153  2.0978 4.5558  1.9963 6.597022       2.895816  
1 1 1 -20 12 13 o 6.8416  1.6337 0.4627  0.1670  0.3723  0.2501  0.6445  0.5029  5.9384  1.8813 7.7448  2.6716 -1.806441      3.267491  
1 1 1 -20 12 14 o 7.6641  1.6048 0.6435  0.1956  0.3389  0.3614  1.0029  0.4262  6.0023  2.2415 9.3259  2.2972 -3.323555      3.209565  
1 1 1 -20 12 15 o 10.058  2.8599 0.0000  0.0000  ?       ?       1.2899  0.6027  ?       ?      10.058  2.8599 ?              ?         
1 1 1 -20 12 16 o 3.9384  1.7178 0.0000  0.0000  ?       ?       0.0052  0.2545  ?       ?      3.9384  1.7178 ?              ?         
1 1 1 -20 13 1  o 13.799  1.3879 1.9350  0.2636  1.9688  0.6112  1.9094  0.4637  13.873  2.2028 13.726  1.6890 0.1469688      2.775818  
1 1 1 -20 13 2  o 5.7029  1.3814 0.3026  0.1326  0.3219  0.3014  0.2874  0.2367  5.9280  2.0660 5.4779  1.8341 0.4501290      2.762700  
1 1 1 -20 13 3  o 23.030  1.9269 5.3286  0.4876  5.9301  1.6716  5.0810  0.6883  23.646  3.5347 22.413  1.5355 1.232710       3.853799  
1 1 1 -20 13 4  o 22.726  1.6352 5.2180  0.4884  5.7446  1.2856  4.8953  0.7876  23.511  2.7339 21.941  1.7949 1.570593       3.270465  
1 1 1 -20 13 5  o 29.101  1.6783 8.6388  0.6828  10.404  1.5450  7.2410  1.2234  31.706  2.4365 26.497  2.3086 5.209509       3.356519  
1 1 1 -20 13 6  o 39.147  2.1110 16.150  1.1282  16.551  2.6695  15.856  1.9540  39.252  3.4004 39.042  2.5025 0.2100983      4.221983  
1 1 1 -20 13 7  o 17.619  1.6675 3.1886  0.3710  3.3418  1.0284  3.1022  0.5804  17.787  2.8909 17.451  1.6630 0.3360023      3.335084  
1 1 1 -20 13 8  o 6.8287  1.5667 0.4430  0.1809  0.2124  0.3423  0.7017  0.3839  5.5543  2.1539 8.1031  2.2756 -2.548765      3.133313  
1 1 1 -20 13 9  o 28.523  2.1073 8.6697  0.8182  9.3373  1.9776  8.1986  1.3956  29.152  3.3919 27.894  2.5017 1.257927       4.214679  
1 1 1 -20 13 10 o 25.645  2.3145 7.1434  0.7885  7.9054  2.0183  6.6549  1.2940  26.295  3.8377 24.995  2.5884 1.299948       4.629045  
1 1 1 -20 13 11 o 16.327  1.7143 2.7226  0.3794  3.7116  0.9753  2.0929  0.6209  18.563  2.6270 14.090  2.2033 4.473188       3.428647  
1 1 1 -20 13 12 o 9.6187  1.6223 1.0287  0.2206  1.3500  0.4637  0.7372  0.4208  11.087  2.1687 8.1506  2.4134 2.936291       3.244658  
1 1 1 -20 13 13 o 9.7578  2.0729 1.1386  0.3096  1.2085  0.6021  1.0645  0.6374  10.068  2.8572 9.4476  3.0041 0.6203690      4.145900  
1 1 1 -20 13 14 o 5.0614  1.4301 0.1777  0.1526  0.2012  0.2663  0.1461  0.3575  4.9528  1.9042 5.1700  2.1342 -0.2172275     2.860197  
1 1 1 -20 13 15 o 8.3362  2.8102 0.0000  0.0000  ?       ?       0.8889  0.5556  ?       ?      8.3362  2.8102 ?              ?         
1 1 1 -20 13 16 o 9.4203  3.0847 0.0000  0.0000  ?       ?       1.3206  0.6695  ?       ?      9.4203  3.0847 ?              ?         
1 1 1 -20 14 1  o 20.447  1.8082 4.4440  0.4831  6.4377  1.0370  2.7052  0.9043  25.066  2.0685 15.828  2.9664 9.238037       3.616332  
1 1 1 -20 14 2  o 24.367  1.3127 6.0105  0.4494  6.8849  0.9857  5.2777  0.8260  25.973  1.8975 22.760  1.8145 3.213039       2.625427  
1 1 1 -20 14 3  o 24.184  1.3909 5.9285  0.4705  6.6410  1.0585  5.3584  0.8469  25.449  2.0797 22.920  1.8475 2.529312       2.781787  
1 1 1 -20 14 4  o 11.845  1.5670 1.4377  0.2537  1.8458  0.5948  1.1341  0.4423  13.383  2.2223 10.306  2.2099 3.077354       3.134039  
1 1 1 -20 14 5  o 6.1424  1.4857 0.3391  0.1504  0.5256  0.3744  0.2139  0.2515  7.1859  2.3043 5.0988  1.8761 2.087096       2.971417  
1 1 1 -20 14 6  o 22.255  1.3373 4.9811  0.4141  6.2293  0.9600  4.0343  0.7282  24.647  1.9476 19.863  1.8331 4.783808       2.674536  
1 1 1 -20 14 7  o 25.358  1.6494 6.7010  0.5888  7.3148  1.1656  6.0745  1.1897  26.591  2.1916 24.126  2.4657 2.465626       3.298892  
1 1 1 -20 14 8  o 12.944  1.5850 1.7665  0.2674  1.8003  0.6607  1.7436  0.4491  12.840  2.6622 13.047  1.7210 -0.2071819     3.170000  
1 1 1 -20 14 9  o 28.608  1.9140 8.7691  0.7552  11.586  1.6013  6.2549  1.4291  33.162  2.4144 24.054  2.9706 9.108526       3.828060  
1 1 1 -20 14 10 o 6.2588  1.5124 0.3792  0.1634  0.2728  0.3354  0.4804  0.3188  5.7505  2.1569 6.7671  2.1205 -1.016604      3.024716  
1 1 1 -20 14 11 o 22.667  1.9601 5.3253  0.5951  7.5532  1.5863  3.9875  0.9525  26.063  3.0431 19.270  2.4713 6.793045       3.920179  
1 1 1 -20 14 12 o 10.522  1.6471 1.2257  0.2364  1.4736  0.5341  1.0288  0.4242  11.449  2.4084 9.5954  2.2474 1.853737       3.294170  
1 1 1 -20 14 13 o 8.2502  1.9170 0.7688  0.2512  0.9714  0.6042  0.6247  0.4300  9.0228  2.9305 7.4775  2.4721 1.545291       3.833942  
1 1 1 -20 14 14 o 13.060  3.9327 0.0000  0.0000  ?       ?       2.4896  1.1111  ?       ?      13.060  3.9327 ?              ?         
1 1 1 -20 14 15 o 5.4269  2.1964 0.0000  0.0000  ?       ?       0.2312  0.3708  ?       ?      5.4269  2.1964 ?              ?         
1 1 1 -20 15 1  o 26.749  1.7071 7.4122  0.6439  8.3074  1.3456  6.5906  1.2349  28.311  2.3764 25.188  2.4513 3.123003       3.414103  
1 1 1 -20 15 2  o 11.984  1.5995 1.4955  0.2631  2.0443  0.5865  1.0490  0.4771  14.103  2.0796 9.8652  2.4307 4.237474       3.198912  
1 1 1 -20 15 3  o 7.7338  1.6255 0.5748  0.1712  0.8996  0.5115  0.4115  0.2573  9.1629  2.6443 6.3046  1.8913 2.858356       3.251050  
1 1 1 -20 15 4  o 34.714  1.9988 12.630  0.9721  13.450  2.1460  11.952  1.7770  35.620  3.0124 33.808  2.6281 1.812195       3.997639  
1 1 1 -20 15 5  o 21.705  1.8192 4.7606  0.5312  5.9030  1.3731  4.0397  0.8664  23.629  2.9055 19.780  2.1900 3.849375       3.638396  
1 1 1 -20 15 6  o 19.727  1.7775 4.0670  0.4949  4.1093  1.0303  4.0279  0.9522  19.795  2.6025 19.659  2.4218 0.1359558      3.555031  
1 1 1 -20 15 7  o 30.106  1.7270 9.4728  0.7105  9.6624  1.6759  9.3332  1.2335  30.165  2.7779 30.047  2.0527 0.1181870      3.454010  
1 1 1 -20 15 8  o 19.116  1.7176 3.7672  0.4521  4.5139  1.0907  3.2387  0.7720  20.610  2.6461 17.622  2.1906 2.987831       3.435174  
1 1 1 -20 15 9  o 13.291  1.6215 1.8456  0.2811  2.1233  0.7193  1.6675  0.4613  13.880  2.6870 12.702  1.8160 1.177427       3.243094  
1 1 1 -20 15 10 o 28.732  2.4334 9.2858  0.9541  9.7820  2.2648  8.9246  1.6486  28.891  3.9195 28.573  2.8850 0.3178329      4.866801  
1 1 1 -20 15 11 o 18.642  1.8450 3.7921  0.4695  3.9917  1.1169  3.6473  0.8099  18.817  2.9678 18.467  2.1929 0.3501606      3.690095  
1 1 1 -20 15 12 o 6.3771  1.7638 0.2618  0.1881  0.7939  0.6522  0.0462  0.2643  8.4685  3.0304 4.2858  1.8055 4.182745       3.527523  
1 1 1 -20 15 13 f 17.117  2.3465 3.5452  0.5439  5.6861  1.3613  2.1206  0.9058  21.551  3.1583 12.682  3.4712 8.868489       4.692980  
1 1 1 -20 15 14 o 14.692  3.9119 0.0000  0.0000  ?       ?       3.2186  1.1703  ?       ?      14.692  3.9119 ?              ?         
1 1 1 -20 15 15 o 8.5836  3.0073 0.0000  0.0000  ?       ?       1.0204  0.6393  ?       ?      8.5836  3.0073 ?              ?         
1 1 1 -20 16 1  o 14.680  1.0909 2.1895  0.2258  2.1848  0.4322  2.1947  0.4728  14.674  1.4728 14.686  1.6097 -0.1263523E-01 2.181830  
1 1 1 -20 16 2  o 45.150  2.6961 22.384  1.7209  22.933  3.5115  21.856  3.3750  45.658  3.8454 44.642  3.7800 1.015800       5.392201  
1 1 1 -20 16 3  o 13.065  1.2375 1.7557  0.2255  1.5769  0.4771  1.9160  0.4277  12.402  1.9236 13.729  1.5575 -1.327055      2.475068  
1 1 1 -20 16 4  o 13.115  1.4421 1.8367  0.2518  1.3325  0.5124  2.3241  0.4953  11.127  2.3727 15.104  1.6395 -3.976810      2.884103  
1 1 1 -20 16 5  o 18.689  1.1993 3.5613  0.3164  3.7572  0.6629  3.3824  0.6054  19.172  1.7289 18.206  1.6626 0.9665470      2.398591  
1 1 1 -20 16 6  o 10.609  1.6322 1.1825  0.2311  1.4926  0.5660  0.9686  0.3905  11.723  2.4893 9.4949  2.1118 2.227652       3.264440  
1 1 1 -20 16 7  o 15.694  1.3494 2.5472  0.2979  2.1973  0.5833  2.9123  0.6088  14.566  2.0022 16.823  1.8096 -2.256218      2.698790  
1 1 1 -20 16 8  o 14.769  1.4290 2.3281  0.2744  3.4699  0.5957  1.3532  0.5087  18.394  1.6193 11.145  2.3549 7.249408       2.857913  
1 1 1 -20 16 9  o 15.323  1.5364 2.4848  0.3264  2.3302  0.7167  2.6141  0.5993  14.789  2.4230 15.856  1.8899 -1.066633      3.072842  
1 1 1 -20 16 10 o 6.3195  1.4704 0.3956  0.1416  0.3812  0.4120  0.4031  0.2156  6.4985  2.3999 6.1404  1.6995 0.3581657      2.940705  
1 1 1 -20 16 11 o 9.0604  1.4770 0.9195  0.1895  0.6478  0.4287  1.1347  0.3395  7.6852  2.4658 10.436  1.6266 -2.750375      2.954010  
1 1 1 -20 16 12 o 8.2906  1.8060 0.7946  0.2325  0.7775  0.4599  0.8121  0.4703  8.2105  2.5418 8.3706  2.5664 -0.1601067     3.612053  
1 1 1 -20 16 13 o 5.8287  1.2503 0.3582  0.1158  0.5335  0.2515  0.2086  0.2145  6.9072  1.8018 4.7501  1.7341 2.157016       2.500681  
1 1 1 -20 16 14 o 6.1207  2.3651 0.0000  0.0000  ?       ?       0.3738  0.4119  ?       ?      6.1207  2.3651 ?              ?         
1 1 1 -20 17 1  o 11.305  1.8626 1.4074  0.2960  1.0399  0.6060  1.7582  0.5786  9.7923  2.8953 12.818  2.3440 -3.026070      3.725231  
1 1 1 -20 17 2  o 9.6777  1.7337 1.0160  0.2363  0.9655  0.5211  1.0579  0.4325  9.4380  2.6517 9.9173  2.2342 -0.4793358     3.467393  
1 1 1 -20 17 3  o 24.076  1.6875 6.0068  0.5586  6.3536  1.3128  5.7500  0.9722  24.550  2.6738 23.603  2.0596 0.9473228      3.375098  
1 1 1 -20 17 4  o 7.5030  1.5518 0.5606  0.1706  0.8757  0.4334  0.3560  0.2813  8.9963  2.3738 6.0098  1.9994 2.986559       3.103620  
1 1 1 -20 17 5  o 32.109  1.7431 10.769  0.7843  11.776  1.7404  9.9418  1.4275  33.375  2.6073 30.843  2.3141 2.532112       3.486172  
1 1 1 -20 17 6  o 12.117  1.8289 1.5062  0.2822  2.1613  0.7892  1.1416  0.4392  13.953  2.9222 10.280  2.2001 3.673223       3.657846  
1 1 1 -20 17 7  o 11.925  1.8390 1.5409  0.2881  1.6923  0.7290  1.4420  0.4764  12.259  2.9949 11.592  2.1348 0.6668434      3.677939  
1 1 1 -20 17 8  o 5.2504  1.3960 0.2200  0.1359  0.2334  0.3387  0.2111  0.2269  5.5804  2.1469 4.9205  1.7849 0.6598253      2.791921  
1 1 1 -20 17 9  o 21.633  2.0429 4.9310  0.6007  6.8016  1.5313  3.7236  0.9883  24.726  3.0965 18.539  2.6655 6.186754       4.085778  
1 1 1 -20 17 10 o 5.9801  1.4647 0.3313  0.1460  0.5356  0.3679  0.1970  0.2420  7.0747  2.2858 4.8855  1.8321 2.189136       2.929390  
1 1 1 -20 17 11 o 7.6106  1.4627 0.5852  0.1912  0.0591  0.3644  1.1661  0.4023  4.9538  2.1051 10.267  2.0315 -5.313563      2.925487  
1 1 1 -20 17 12 o 9.6483  1.8145 1.0791  0.2397  1.2477  0.6243  0.9741  0.3890  10.052  2.9279 9.2443  2.1441 0.8080940      3.628984  
1 1 1 -20 17 13 o 5.0814  2.0579 0.0000  0.0000  ?       ?       0.1758  0.3258  ?       ?      5.0814  2.0579 ?              ?         
1 1 1 -20 17 14 o 8.4603  3.2305 0.0000  0.0000  ?       ?       0.9863  0.7623  ?       ?      8.4603  3.2305 ?              ?         
1 1 1 -20 18 1  o 13.201  1.5057 1.8670  0.2440  1.7224  0.6465  1.9547  0.3920  12.538  2.6590 13.863  1.4137 -1.325015      3.011448  
1 1 1 -20 18 2  o 13.815  1.2652 1.9613  0.2470  2.0123  0.4879  1.9091  0.5001  14.006  1.7418 13.623  1.8354 0.3828249      2.530349  
1 1 1 -20 18 3  o 20.216  1.5850 4.2952  0.4204  4.1063  1.0568  4.4200  0.6982  19.660  2.6878 20.772  1.6806 -1.111870      3.169918  
1 1 1 -20 18 4  o 19.881  1.5641 4.1159  0.4387  4.5728  0.9197  3.6991  0.8387  20.940  2.1959 18.822  2.2280 2.117714       3.128248  
1 1 1 -20 18 5  o 20.714  1.5243 4.5440  0.4353  5.4298  0.8447  3.6021  0.8983  22.946  1.8407 18.482  2.4302 4.463985       3.048585  
1 1 1 -20 18 6  o 20.795  1.5655 4.5324  0.4588  5.1110  0.9513  3.9932  0.8864  22.103  2.1519 19.487  2.2742 2.616211       3.130909  
1 1 1 -20 18 7  o 11.969  2.0915 1.5958  0.3320  1.5165  0.5314  1.7277  0.8851  11.789  2.3368 12.150  3.4694 -0.3610058     4.182997  
1 1 1 -20 18 8  o 13.358  1.5042 1.8494  0.2711  2.5696  0.6466  1.3296  0.4668  15.651  2.0658 11.065  2.1871 4.586387       3.008452  
1 1 1 -20 18 9  o 9.6576  1.6601 0.9208  0.2006  1.6560  0.6258  0.5739  0.2953  12.066  2.6647 7.2495  1.9808 4.816178       3.320285  
1 1 1 -20 18 10 o 10.046  1.5007 1.1088  0.2135  1.6407  0.4600  0.6481  0.3984  12.453  1.8468 7.6398  2.3660 4.813111       3.001436  
1 1 1 -20 18 11 o 8.7600  1.6831 0.9032  0.2253  0.5195  0.5642  1.1585  0.3752  7.2671  2.7779 10.253  1.9012 -2.985773      3.366155  
1 1 1 -20 18 12 o 8.8297  1.7512 0.8791  0.2198  1.3464  0.5654  0.5818  0.3596  10.518  2.6797 7.1412  2.2551 3.377023       3.502320  
1 1 1 -20 18 13 o 4.5036  1.7817 0.0000  0.0000  ?       ?       0.1535  0.2374  ?       ?      4.5036  1.7817 ?              ?         
1 1 1 -20 18 14 o 6.9898  2.2243 0.0000  0.0000  ?       ?       0.6050  0.3494  ?       ?      6.9898  2.2243 ?              ?         
1 1 1 -20 19 1  o 12.370  1.3779 1.6183  0.2301  2.0965  0.4807  1.1792  0.4414  14.291  1.6818 10.449  2.1832 3.841890       2.755836  
1 1 1 -20 19 2  o 14.020  1.3341 2.0329  0.2621  2.0050  0.5648  2.0571  0.4890  13.894  2.0326 14.146  1.7285 -0.2521935     2.668149  
1 1 1 -20 19 3  o 33.836  2.4213 12.654  1.1529  14.327  2.4953  11.216  2.1431  35.849  3.4803 31.823  3.3672 4.025539       4.842598  
1 1 1 -20 19 4  o 18.175  2.0554 3.6735  0.4400  3.4239  1.2333  3.8120  0.6842  17.125  3.7057 19.226  1.7792 -2.101625      4.110739  
1 1 1 -20 19 5  o 13.267  1.5307 1.7818  0.2699  2.5096  0.7002  1.3252  0.4393  15.426  2.2696 11.109  2.0546 4.317171       3.061405  
1 1 1 -20 19 6  o 21.140  1.3703 4.6512  0.4081  5.2903  0.8498  4.0606  0.7852  22.559  1.8836 19.720  1.9908 2.838770       2.740664  
1 1 1 -20 19 7  o 20.644  2.3048 4.7441  0.6188  5.3050  1.5646  4.3771  1.0236  21.104  3.8496 20.183  2.5357 0.9212360      4.609661  
1 1 1 -20 19 8  o 6.0606  1.4270 0.3658  0.1408  0.4855  0.3286  0.2760  0.2464  6.7624  2.1578 5.3589  1.8679 1.403432       2.853997  
1 1 1 -20 19 9  o 11.176  1.9260 1.3849  0.2821  1.7911  0.7642  1.1472  0.4472  12.229  3.1153 10.123  2.2658 2.106060       3.852097  
1 1 1 -20 19 10 o 16.539  1.7166 2.9848  0.3909  3.7014  0.9468  2.4809  0.6658  18.043  2.6236 15.035  2.2143 3.008659       3.433158  
1 1 1 -20 19 11 o 5.6737  1.3269 0.3353  0.1216  0.2924  0.3097  0.3630  0.2002  5.5864  2.0773 5.7611  1.6514 -0.1746988     2.653733  
1 1 1 -20 19 12 o 5.4830  1.6580 0.0000  0.0000  ?       ?       0.3305  0.1972  ?       ?      5.4830  1.6580 ?              ?         
1 1 1 -20 19 13 o 8.2694  2.9142 0.0000  0.0000  ?       ?       0.9095  0.6011  ?       ?      8.2694  2.9142 ?              ?         
1 1 1 -20 20 1  o 8.9120  1.7362 0.8776  0.2279  0.7076  0.5203  1.0100  0.4056  8.1914  2.7195 9.6325  2.1593 -1.441019      3.472447  
1 1 1 -20 20 2  o 26.660  1.8096 7.5556  0.6774  8.8794  1.4862  6.4468  1.2448  28.773  2.5826 24.547  2.5355 4.226091       3.619243  
1 1 1 -20 20 3  f 19.128  1.5390 3.8382  0.4050  3.9364  0.9400  3.7639  0.7116  19.218  2.4456 19.038  1.8690 0.1793785      3.077995  
1 1 1 -20 20 4  o 9.1408  1.4619 0.9088  0.1857  1.1008  0.3787  0.7240  0.3645  10.132  1.9381 8.1502  2.1892 1.981363       2.923845  
1 1 1 -20 20 5  o 20.771  1.5863 4.5473  0.4649  4.9873  0.9777  4.1484  0.8865  21.723  2.2504 19.819  2.2364 1.904346       3.172690  
1 1 1 -20 20 6  o 5.5534  1.4241 0.2677  0.1390  0.3793  0.3447  0.1923  0.2329  6.2733  2.2071 4.8335  1.8003 1.439805       2.848252  
1 1 1 -20 20 7  o 6.8447  1.4833 0.4487  0.1335  0.7423  0.4410  0.3213  0.1915  8.1776  2.4808 5.5118  1.6269 2.665837       2.966676  
1 1 1 -20 20 8  o 8.1690  1.6095 0.7429  0.1930  0.8606  0.4071  0.6368  0.3670  8.7496  2.2971 7.5884  2.2551 1.161123       3.219016  
1 1 1 -20 20 9  o 12.242  2.3807 1.9040  0.4275  2.0565  0.8001  1.7290  0.9182  12.950  3.1211 11.534  3.5959 1.416515       4.761493  
1 1 1 -20 20 10 o 11.426  2.5956 1.7824  0.4903  2.1012  0.9098  1.4098  1.0633  12.600  3.4919 10.252  3.8414 2.348051       5.191272  
1 1 1 -20 20 11 o 15.838  2.5332 3.3425  0.5499  4.7169  1.2969  2.3306  0.9548  18.705  3.5950 12.971  3.5699 5.734241       5.066411  
1 1 1 -20 20 12 o 11.053  2.7436 0.0000  0.0000  ?       ?       1.5694  0.6044  ?       ?      11.053  2.7436 ?              ?         
1 1 1 -20 21 1  o 23.271  1.6096 5.7356  0.5292  5.8270  1.0894  5.6493  1.0293  23.422  2.3256 23.119  2.2261 0.3033810      3.219294  
1 1 1 -20 21 2  o 6.9512  1.1822 0.5098  0.1133  0.6149  0.2608  0.4290  0.2004  7.5653  1.7557 6.3370  1.5838 1.228267       2.364498  
1 1 1 -20 21 3  o 6.5438  1.3105 0.4304  0.1343  0.1912  0.2431  0.7259  0.3002  4.8870  1.8357 8.2006  1.8708 -3.313658      2.621051  
1 1 1 -20 21 4  o 20.397  1.7659 4.4482  0.5052  5.3531  1.1066  3.6881  0.9296  22.300  2.4812 18.493  2.5134 3.807285       3.531750  
1 1 1 -20 21 5  o 15.169  1.4296 2.4471  0.3013  2.2486  0.6510  2.6182  0.5608  14.497  2.2452 15.840  1.7703 -1.343139      2.859170  
1 1 1 -20 21 6  o 14.155  1.3522 2.0648  0.2631  2.5265  0.6403  1.7426  0.4467  15.399  2.0789 12.912  1.7299 2.487293       2.704478  
1 1 1 -20 21 7  o 13.166  1.6587 1.8390  0.2928  2.5878  0.7384  1.3469  0.4853  15.364  2.4030 10.968  2.2872 4.396107       3.317462  
1 1 1 -20 21 8  f 5.0363  1.3894 0.1677  0.1449  0.0018  0.3739  0.2726  0.2365  4.8144  2.0908 5.2583  1.8304 -0.4439263     2.778759  
1 1 1 -20 21 9  o 9.8902  1.5328 1.1141  0.2125  1.3168  0.4033  0.8884  0.4490  11.076  1.8204 8.7039  2.4665 2.372523       3.065558  
1 1 1 -20 21 10 o 11.760  1.9599 1.6974  0.3209  1.7170  0.6507  1.6783  0.6333  11.810  2.7947 11.710  2.7485 0.1008177      3.919799  
1 1 1 -20 21 11 o 5.3169  1.8607 0.0000  0.0000  ?       ?       0.2964  0.2447  ?       ?      5.3169  1.8607 ?              ?         
1 1 1 -20 21 12 o 6.2398  2.2833 0.0000  0.0000  ?       ?       0.4402  0.3721  ?       ?      6.2398  2.2833 ?              ?         
1 1 1 -20 22 1  o 14.824  1.1798 2.3482  0.2334  2.6873  0.4153  1.9132  0.5329  16.199  1.2820 13.450  1.9809 2.749063       2.359553  
1 1 1 -20 22 2  o 22.775  1.8363 5.7013  0.5907  6.0124  1.1838  5.3914  1.1791  23.453  2.5238 22.098  2.6680 1.354589       3.672580  
1 1 1 -20 22 3  o 24.180  1.8201 6.4309  0.6123  6.5402  1.1228  6.2999  1.3468  24.641  2.2784 23.719  2.8390 0.9217224      3.640170  
1 1 1 -20 22 4  o 6.0535  1.2271 0.3789  0.1049  0.3117  0.1703  0.4868  0.2729  5.4078  1.5150 6.6992  1.9309 -1.291400      2.454253  
1 1 1 -20 22 5  o 16.754  1.3485 2.9794  0.3168  2.8300  0.6690  3.1138  0.6019  16.279  2.0549 17.228  1.7467 -0.9495354     2.696994  
1 1 1 -20 22 6  o 6.1633  1.2131 0.3579  0.1014  0.7038  0.3051  0.1856  0.1520  7.9766  1.9305 4.3499  1.4696 3.626678       2.426264  
1 1 1 -20 22 7  o 6.3507  1.2911 0.4346  0.1204  0.3567  0.2134  0.5355  0.2764  5.7528  1.7217 6.9486  1.9244 -1.195785      2.582199  
1 1 1 -20 22 8  o 7.4637  1.1729 0.6030  0.1282  0.9448  0.2736  0.3014  0.2414  9.5027  1.4396 5.4248  1.8521 4.077883       2.345789  
1 1 1 -20 22 9  o 4.7354  1.3525 0.1422  0.1287  0.2310  0.3497  0.0904  0.2038  5.4483  2.1601 4.0225  1.6282 1.425739       2.704958  
1 1 1 -20 22 10 o 5.6434  1.3760 0.3307  0.1349  0.2179  0.3438  0.4036  0.2221  5.2952  2.1265 5.9915  1.7467 -0.6963463     2.751913  
1 1 1 -20 22 11 o 4.6133  1.7478 0.0000  0.0000  ?       ?       0.1924  0.2217  ?       ?      4.6133  1.7478 ?              ?         
1 1 1 -20 23 1  o 24.188  1.9328 6.6058  0.6446  6.6800  1.1563  6.5123  1.4565  24.710  2.3398 23.667  3.0770 1.042944       3.865574  
1 1 1 -20 23 2  o 10.900  1.4209 1.2550  0.2101  1.8557  0.5009  0.8211  0.3618  13.223  1.8940 8.5771  2.1187 4.646217       2.841823  
1 1 1 -20 23 3  o 6.7710  1.4101 0.4876  0.1409  0.3744  0.2419  0.6456  0.3376  5.9285  1.8453 7.6135  2.1326 -1.685046      2.820150  
1 1 1 -20 23 4  o 11.579  1.4626 1.4805  0.2309  1.4988  0.4664  1.4624  0.4571  11.647  2.0769 11.511  2.0600 0.1367912      2.925231  
1 1 1 -20 23 5  o 6.4301  1.1741 0.4529  0.1073  0.4129  0.2367  0.4860  0.1962  6.1591  1.8057 6.7011  1.5011 -0.5419860     2.348122  
1 1 1 -20 23 6  o 9.4570  1.4765 1.0096  0.1922  1.0748  0.3718  0.9399  0.3979  9.8393  1.9587 9.0747  2.2098 0.7646418      2.952918  
1 1 1 -20 23 7  o 13.221  1.7644 1.9956  0.3139  1.8083  0.5437  2.2516  0.7428  12.795  2.1245 13.647  2.8176 -0.8515005     3.528732  
1 1 1 -20 23 8  o 8.1483  1.5487 0.7725  0.1826  0.7021  0.4021  0.8310  0.3345  7.7469  2.3725 8.5497  1.9912 -0.8028016     3.097353  
1 1 1 -20 23 9  o 7.7594  1.7651 0.7251  0.2166  0.6843  0.5510  0.7516  0.3568  7.5611  2.7775 7.9578  2.1790 -0.3967261     3.530221  
1 1 1 -20 23 10 o 5.6000  2.0406 0.0000  0.0000  ?       ?       0.3273  0.2969  ?       ?      5.6000  2.0406 ?              ?         
1 1 1 -20 24 1  o 7.0618  1.4227 0.4242  0.1603  0.0079  0.2505  1.1648  0.4456  4.0164  1.7272 10.107  2.2613 -6.090636      2.845415  
1 1 1 -20 24 2  o 5.9890  1.3492 0.3789  0.1312  0.4878  0.2685  0.2749  0.2564  6.6443  1.9151 5.3338  1.9010 1.310451       2.698414  
1 1 1 -20 24 3  o 6.4295  1.4068 0.4512  0.1425  0.5166  0.2677  0.3767  0.3046  6.8240  1.8953 6.0350  2.0795 0.7890434      2.813668  
1 1 1 -20 24 4  o 8.0303  1.4052 0.7031  0.1500  0.6211  0.2415  0.8374  0.3956  7.5305  1.6488 8.5302  2.2759 -0.9996595     2.810385  
1 1 1 -20 24 5  o 7.9923  1.4172 0.7210  0.1596  0.7657  0.3380  0.6810  0.3023  8.2079  2.0605 7.7766  1.9463 0.4312263      2.834358  
1 1 1 -20 24 6  o 5.3237  1.3162 0.2468  0.1119  0.5100  0.3266  0.1096  0.1703  6.7476  2.1509 3.8998  1.5178 2.847811       2.632492  
1 1 1 -20 24 7  o 6.0224  1.1632 0.4030  0.1070  0.2488  0.2316  0.5353  0.1988  5.0424  1.8058 7.0023  1.4667 -1.959864      2.326418  
1 1 1 -20 24 8  o 9.7803  1.5491 1.1425  0.2091  1.2847  0.3965  0.9839  0.4423  10.604  1.9419 8.9565  2.4141 1.647598       3.098246  
1 1 1 -20 24 9  o 6.2433  1.6948 0.3991  0.2095  0.3288  0.5011  0.4496  0.3600  6.1660  2.5330 6.3206  2.2524 -0.1546226     3.389650  
1 1 1 -20 25 1  o 5.1444  1.3451 0.2434  0.1286  0.2408  0.2341  0.2466  0.2856  5.0253  1.8137 5.2634  1.9869 -0.2381144     2.690185  
1 1 1 -20 25 2  o 6.0510  1.4198 0.3873  0.1411  0.2960  0.2563  0.4993  0.3141  5.4190  1.9035 6.6830  2.1071 -1.263982      2.839506  
1 1 1 -20 25 3  o 9.7194  1.4648 1.0605  0.1942  0.8391  0.3509  1.3348  0.4349  8.5720  2.0675 10.867  2.0754 -2.294934      2.929509  
1 1 1 -20 25 4  o 12.444  1.6383 1.7699  0.2745  1.5349  0.4913  2.0674  0.6222  11.579  2.2008 13.308  2.4275 -1.729289      3.276613  
1 1 1 -20 25 5  o 8.8862  1.5065 0.9106  0.1845  0.8925  0.3293  0.9337  0.4196  8.8893  1.9075 8.8831  2.3322 0.6255150E-02  3.012932  
1 1 1 -20 25 6  o 6.1787  1.3242 0.4303  0.1255  0.4193  0.2668  0.4400  0.2369  6.1136  1.9437 6.2438  1.7989 -0.1301970     2.648379  
1 1 1 -20 25 7  o 11.992  1.8355 1.7453  0.2936  1.4154  0.4964  2.2229  0.7188  10.811  2.3611 13.174  2.8110 -2.363111      3.671000  
1 1 1 -20 25 8  o 9.8487  2.5030 1.5021  0.4410  1.4337  0.7746  1.5925  1.0238  9.8518  3.3180 9.8457  3.7484 0.6097794E-02  5.005962  
1 1 1 -20 26 1  o 16.704  1.8682 3.3240  0.4139  3.0152  0.7027  3.7667  1.0071  16.286  2.1572 17.121  3.0509 -0.8346405     3.736484  
1 1 1 -20 26 2  o 14.910  1.9114 2.7159  0.3920  3.2335  0.8183  2.2399  0.7526  16.567  2.4695 13.253  2.9180 3.314684       3.822752  
1 1 1 -20 26 3  o 9.0235  1.7238 0.9879  0.2252  0.8327  0.4224  1.1653  0.4825  8.2835  2.4070 9.7635  2.4683 -1.480048      3.447625  
1 1 1 -20 26 4  o 12.441  1.7662 1.8475  0.2927  1.7143  0.4954  2.0397  0.7155  12.335  2.0080 12.547  2.9061 -0.2115831     3.532347  
1 1 1 -20 26 5  o 8.6982  1.5205 0.8960  0.1900  0.6095  0.3586  1.2188  0.4040  7.1545  2.2507 10.242  2.0449 -3.087358      3.040962  
1 1 1 -20 26 6  o 5.5868  1.4258 0.3278  0.1443  0.3298  0.2757  0.3257  0.3029  5.5635  1.9723 5.6100  2.0595 -0.4646683E-01 2.851629  
1 1 1 -20 26 7  o 8.3897  1.9442 0.9452  0.2699  0.7974  0.5502  1.0875  0.5296  7.7686  2.7831 9.0108  2.7155 -1.242137      3.888373  
1 1 1 -20 27 1  o 9.2990  2.0748 1.1439  0.2964  1.1894  0.4313  1.0439  0.9475  9.9615  2.2220 8.6365  3.5046 1.325001       4.149661  
1 1 1 -20 27 2  o 8.2031  1.2811 0.7519  0.1392  0.8927  0.3477  0.6580  0.2320  8.7186  2.0301 7.6875  1.5633 1.031121       2.562281  
1 1 1 -20 27 3  o 8.0947  1.9082 0.8344  0.2603  0.9332  0.4408  0.6918  0.6356  8.6460  2.4417 7.5434  2.9330 1.102644       3.816348  
1 1 1 -20 27 4  o 5.5741  1.7294 0.1472  0.2206  0.1315  0.3177  0.1828  0.7221  4.7886  1.9963 6.3596  2.8245 -1.571003      3.458802  
1 1 1 -20 27 5  f 6.5188  2.6591 0.0000  0.0000  ?       ?       0.4408  0.5484  ?       ?      6.5188  2.6591 ?              ?         
1 1 1 -19 0  1  o 11.746  2.7849 1.5982  0.5675  1.5982  0.5675  1.5982  0.5675  11.746  2.7849 11.746  2.7849 0.000000       0.000000  
1 1 1 -19 0  2  o 15.921  3.1300 2.8205  0.8885  2.8205  0.8885  2.8205  0.8885  15.921  3.1300 15.921  3.1300 0.000000       0.000000  
1 1 1 -19 0  3  o 11.491  2.6231 1.6953  0.3805  2.0015  0.7833  1.4060  0.7399  12.870  3.5253 10.113  3.8852 -0.000000      0.000000  
1 1 1 -19 0  4  o 16.450  3.5184 3.0737  1.0162  3.0737  1.0162  3.0737  1.0162  16.450  3.5184 16.450  3.5184 -0.000000      0.000000  
1 1 1 -19 0  5  o 82.369  4.8036 70.127  7.8573  70.127  7.8573  70.127  7.8573  82.369  4.8036 82.369  4.8036 0.000000       0.000000  
1 1 1 -19 0  6  o 73.983  6.9948 58.981  10.178  58.981  10.178  58.981  10.178  73.983  6.9948 73.983  6.9948 -0.000000      0.000000  
1 1 1 -19 0  7  o 8.9805  2.7307 1.0063  0.4273  1.0063  0.4273  1.0063  0.4273  8.9805  2.7307 8.9805  2.7307 -0.000000      0.000000  
1 1 1 -19 0  8  o 14.576  2.1771 2.2308  0.6069  2.2308  0.6069  2.2308  0.6069  14.576  2.1771 14.576  2.1771 -0.000000      0.000000  
1 1 1 -19 0  9  o 13.940  2.8124 2.1810  0.6955  2.1810  0.6955  2.1810  0.6955  13.940  2.8124 13.940  2.8124 -0.000000      0.000000  
1 1 1 -19 0  10 o 14.814  3.1877 2.5059  0.8283  2.5059  0.8283  2.5059  0.8283  14.814  3.1877 14.814  3.1877 0.000000       0.000000  
1 1 1 -19 0  11 o 30.904  2.1870 9.7990  1.3381  9.7990  1.3381  9.7990  1.3381  30.904  2.1870 30.904  2.1870 0.000000       0.000000  
1 1 1 -19 0  12 o 13.069  1.7286 1.8090  0.4393  1.8090  0.4393  1.8090  0.4393  13.069  1.7286 13.069  1.7286 0.000000       0.000000  
1 1 1 -19 0  13 o 13.957  1.8084 2.0005  0.5051  2.0005  0.5051  2.0005  0.5051  13.957  1.8084 13.957  1.8084 -0.000000      0.000000  
1 1 1 -19 0  14 o 10.762  2.9725 1.4255  0.5526  1.4255  0.5526  1.4255  0.5526  10.762  2.9725 10.762  2.9725 0.000000       0.000000  
1 1 1 -19 0  15 o 28.833  2.7138 8.8529  1.5392  8.8529  1.5392  8.8529  1.5392  28.833  2.7138 28.833  2.7138 -0.000000      0.000000  
1 1 1 -19 0  16 o 7.3560  3.7819 0.8850  0.7021  0.8850  0.7021  0.8850  0.7021  7.3560  3.7819 7.3560  3.7819 -0.000000      0.000000  
1 1 1 -19 0  17 o 18.372  3.5019 4.0418  1.1545  4.0418  1.1545  4.0418  1.1545  18.372  3.5019 18.372  3.5019 -0.000000      0.000000  
1 1 1 -19 0  18 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -19 0  19 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -19 1  1  o 22.615  1.6196 4.7592  0.4669  6.9083  1.3936  3.6764  0.7021  26.115  2.6682 19.115  1.8366 6.999737       3.239219  
1 1 1 -19 1  2  o 15.130  1.1644 2.2100  0.2375  3.4684  0.5936  1.3711  0.3958  18.581  1.5975 11.679  1.6944 6.901939       2.328712  
1 1 1 -19 1  3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -19 1  4  o 11.656  1.8677 1.0119  0.2205  2.8055  1.0031  0.5066  0.2826  16.322  3.1867 6.9905  1.9490 9.331043       3.735485  
1 1 1 -19 1  5  o 13.503  1.7753 1.1727  0.2604  4.6537  1.2143  0.2225  0.3315  21.395  2.8378 5.6111  2.1338 15.78427       3.550517  
1 1 1 -19 1  6  o 15.295  2.1906 2.4699  0.4568  2.4649  0.9550  2.4744  0.8758  15.249  3.2300 15.340  2.9600 -0.9105110E-01 4.381197  
1 1 1 -19 1  7  o 48.317  2.3316 23.963  1.5681  23.809  3.4814  24.088  2.8532  48.050  3.6227 48.584  2.9363 -0.5337982     4.663221  
1 1 1 -19 1  8  o 55.321  2.2408 31.446  1.7494  32.268  3.6599  30.693  3.3514  55.964  3.2699 54.679  3.0646 1.285389       4.481530  
1 1 1 -19 1  9  o 16.741  1.3781 2.8373  0.3262  2.7774  0.6404  2.8995  0.6647  16.563  1.9334 16.920  1.9643 -0.3567581     2.756115  
1 1 1 -19 1  10 o 14.530  1.2937 1.9245  0.2353  1.4112  0.3460  3.0159  0.7355  11.834  1.4617 17.226  2.1349 -5.392234      2.587372  
1 1 1 -19 1  11 o 22.605  1.5599 5.2806  0.4521  5.4510  0.7311  5.0043  1.1848  23.212  1.5747 21.998  2.6931 1.214386       3.119715  
1 1 1 -19 1  12 o 24.715  1.4136 6.2729  0.4901  5.5618  1.0015  6.9545  0.9599  23.295  2.1497 26.135  1.8364 -2.839767      2.827266  
1 1 1 -19 1  13 o 29.998  1.6076 9.3115  0.6819  9.3426  1.3758  9.2810  1.3521  30.040  2.2899 29.956  2.2568 0.8452034E-01  3.215146  
1 1 1 -19 1  14 o 11.623  1.5304 1.4469  0.2411  1.2495  0.5229  1.6157  0.4472  10.702  2.4881 12.543  1.7828 -1.841078      3.060852  
1 1 1 -19 1  15 o 16.997  1.8388 3.0660  0.4370  2.6646  0.7830  3.5729  0.9888  15.806  2.4769 18.187  2.7183 -2.381088      3.677505  
1 1 1 -19 1  16 o 19.175  2.0063 4.0918  0.5424  4.5256  1.1532  3.7066  1.0241  20.110  2.8672 18.240  2.8072 1.870422       4.012650  
1 1 1 -19 1  17 o 15.463  2.0885 2.7779  0.4413  3.7630  1.0389  2.0504  0.7673  17.942  2.8953 12.984  3.0108 4.957806       4.177034  
1 1 1 -19 1  18 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -19 1  19 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -19 2  1  o 32.974  1.7227 10.781  0.7573  12.088  1.9521  9.9532  1.2373  34.513  2.8282 31.436  1.9679 3.076904       3.445471  
1 1 1 -19 2  2  o 66.745  2.0601 44.934  1.9039  47.940  4.4014  42.642  3.3552  68.589  3.2085 64.901  2.5848 3.688141       4.120217  
1 1 1 -19 2  3  o 38.459  1.9072 14.694  0.9960  16.903  2.4792  13.210  1.6649  40.756  3.0416 36.163  2.3019 4.592491       3.814458  
1 1 1 -19 2  4  o 31.243  2.5458 0.0000  0.0000  ?       ?       9.8878  1.5907  ?       ?      31.243  2.5458 ?              ?         
1 1 1 -19 2  5  o 11.259  2.9479 0.0000  0.0000  ?       ?       1.3379  0.6716  ?       ?      11.259  2.9479 ?              ?         
1 1 1 -19 2  6  f 14.042  1.5911 2.0338  0.3054  2.4105  0.6205  1.6687  0.6014  15.458  2.0069 12.625  2.4696 2.832857       3.182236  
1 1 1 -19 2  7  o 18.035  1.7654 3.1669  0.4249  4.0444  1.1277  2.6365  0.6817  19.919  2.8307 16.151  2.1104 3.768602       3.530824  
1 1 1 -19 2  8  f 16.383  1.8733 2.6688  0.4196  2.2827  0.7047  3.2371  1.0372  14.990  2.3506 17.776  2.9175 -2.785699      3.746657  
1 1 1 -19 2  9  o 60.577  2.1709 37.816  1.8555  38.801  3.8890  36.917  3.5486  61.267  3.1738 59.887  2.9628 1.379997       4.341802  
1 1 1 -19 2  10 o 29.371  1.4000 8.7719  0.5786  8.2732  1.1988  9.2372  1.1185  28.536  2.1004 30.206  1.8514 -1.669678      2.799904  
1 1 1 -19 2  11 o 12.058  1.8554 1.4019  0.2753  0.9846  0.4092  2.2602  0.8417  9.6314  2.1754 14.484  3.0063 -4.852276      3.710860  
1 1 1 -19 2  12 o 22.291  1.7081 5.0487  0.5211  4.5929  0.8870  5.6979  1.2634  21.176  2.0943 23.405  2.6990 -2.228344      3.416208  
1 1 1 -19 2  13 o 11.413  1.7493 1.4073  0.2750  1.1927  0.5441  1.6266  0.5559  10.482  2.6040 12.344  2.3366 -1.862235      3.498606  
1 1 1 -19 2  14 o 7.8472  1.7115 0.6315  0.2008  0.5119  0.3346  0.8110  0.5021  7.0029  2.1680 8.6915  2.6489 -1.688574      3.423003  
1 1 1 -19 2  15 o 13.274  1.7171 1.8781  0.2997  1.7534  0.5009  2.0639  0.7461  12.980  1.9295 13.569  2.8410 -0.5890951     3.434236  
1 1 1 -19 2  16 o 17.543  2.3407 3.6393  0.5593  3.7291  1.1095  3.5481  1.1278  17.827  3.2308 17.260  3.3880 0.5670834      4.681485  
1 1 1 -19 2  17 o 16.423  2.2109 3.2838  0.4944  3.5308  1.0135  3.0485  0.9654  17.081  3.0793 15.765  3.1734 1.315546       4.421779  
1 1 1 -19 2  18 o 12.806  1.9525 0.0000  0.0000  ?       ?       1.8129  0.5001  ?       ?      12.806  1.9525 ?              ?         
1 1 1 -19 2  19 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -19 3  1  o 8.4486  1.5095 0.7007  0.1795  0.3940  0.2982  1.1644  0.4508  6.3515  2.0582 10.546  2.2086 -4.194248      3.018993  
1 1 1 -19 3  2  o 48.774  1.8257 23.930  1.1509  24.769  3.0703  23.427  1.8411  49.315  3.1130 48.234  1.9085 1.080967       3.651432  
1 1 1 -19 3  3  o 36.862  1.9262 13.763  1.0027  14.746  2.0895  12.857  1.9278  38.122  2.7405 35.602  2.7074 2.519905       3.852353  
1 1 1 -19 3  4  o 34.064  1.6519 11.716  0.7626  11.827  1.8365  11.637  1.3042  34.141  2.6896 33.986  1.9187 0.1545410      3.303886  
1 1 1 -19 3  5  o 52.722  2.9139 26.437  1.5672  34.490  6.1672  23.693  2.1011  57.007  5.4091 48.437  2.1689 8.570023       5.827720  
1 1 1 -19 3  6  o 22.045  2.1003 3.0024  0.4118  11.893  2.2963  1.0593  0.5018  34.062  3.3707 10.027  2.5066 24.03513       4.200525  
1 1 1 -19 3  7  o 35.828  1.9640 13.097  0.9914  13.440  1.9082  12.726  2.0635  36.353  2.6246 35.304  2.9225 1.049248       3.928025  
1 1 1 -19 3  8  o 36.399  1.9178 13.549  0.9819  13.764  1.8641  13.311  2.0746  36.753  2.5360 36.046  2.8776 0.7066879      3.835626  
1 1 1 -19 3  9  o 17.846  1.4765 3.2385  0.3642  3.1754  0.8243  3.2884  0.6525  17.658  2.3340 18.035  1.8089 -0.3765125     2.952952  
1 1 1 -19 3  10 o 36.542  1.5326 13.588  0.7917  13.903  1.5761  13.271  1.5909  36.978  2.1311 36.106  2.2031 0.8717499      3.065186  
1 1 1 -19 3  11 o 17.963  1.7258 3.3170  0.4372  3.6804  0.8950  2.9698  0.8549  18.941  2.3625 16.985  2.5165 1.955227       3.451688  
1 1 1 -19 3  12 o 37.004  1.9145 14.262  1.0014  14.472  2.0482  14.061  1.9592  37.247  2.7495 36.761  2.6647 0.4859238      3.828943  
1 1 1 -19 3  13 o 15.385  1.8481 2.5306  0.3862  2.2903  0.8236  2.7428  0.7272  14.483  2.9458 16.287  2.2325 -1.803491      3.696183  
1 1 1 -19 3  14 o 11.409  1.6844 1.3306  0.2522  2.0407  0.6635  0.8952  0.4068  13.729  2.5095 9.0889  2.2474 4.640368       3.368788  
1 1 1 -19 3  15 o 22.706  1.7922 5.5391  0.5584  5.3647  1.2765  5.6746  0.9925  22.168  2.8791 23.243  2.1351 -1.074646      3.584422  
1 1 1 -19 3  16 o 21.608  2.9373 5.9816  0.8547  5.1837  1.8858  6.6430  1.5633  19.272  4.8841 23.944  3.2645 -4.671406      5.874584  
1 1 1 -19 3  17 o 22.181  2.0032 5.7706  0.6151  5.1003  1.3052  6.3681  1.1633  20.548  3.1759 23.813  2.4425 -3.264774      4.006490  
1 1 1 -19 3  18 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -19 3  19 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -19 4  1  o 23.139  1.6085 5.2860  0.5085  6.2570  1.2541  4.6238  0.8552  24.858  2.5225 21.419  1.9964 3.439516       3.216914  
1 1 1 -19 4  2  o 26.260  1.6616 7.0043  0.5979  6.7326  1.3778  7.2125  1.0561  25.767  2.6736 26.754  1.9738 -0.9872475     3.323236  
1 1 1 -19 4  3  o 12.781  1.8853 1.6828  0.3033  1.7037  0.8416  1.6711  0.4743  12.679  3.2908 12.883  1.8406 -0.2038555     3.770606  
1 1 1 -19 4  4  o 77.213  2.1856 60.788  2.3865  61.157  4.8117  60.425  4.7348  77.438  3.1068 76.988  3.0750 0.4496765      4.371271  
1 1 1 -19 4  5  o 60.498  3.1631 38.221  2.2547  37.870  6.7839  38.396  3.3772  59.522  5.6987 61.474  2.7468 -1.952053      6.326110  
1 1 1 -19 4  6  o 8.5918  1.5847 0.7446  0.1951  0.4716  0.3394  1.1138  0.4588  6.8908  2.1922 10.293  2.2889 -3.402093      3.169372  
1 1 1 -19 4  7  o 18.114  1.4049 2.8177  0.3108  5.6763  1.0327  1.5867  0.4447  23.682  2.1803 12.546  1.7722 11.13524       2.809737  
1 1 1 -19 4  8  o 10.923  1.8269 1.2608  0.2826  0.8593  0.5405  1.7009  0.5923  9.1168  2.7426 12.729  2.4143 -3.612193      3.653814  
1 1 1 -19 4  9  o 26.276  1.2493 7.0304  0.4564  6.4237  0.9862  7.5531  0.8494  25.181  1.9582 27.371  1.5517 -2.189781      2.498503  
1 1 1 -19 4  10 o 5.6755  1.5429 0.1281  0.1911  0.3990  0.3121  -0.3000 0.4930  6.3967  2.1060 4.9543  2.2553 1.442454       3.085716  
1 1 1 -19 4  11 o 14.374  1.5661 2.1073  0.3173  2.3797  0.6679  1.8608  0.6045  15.261  2.1883 13.487  2.2409 1.773164       3.132113  
1 1 1 -19 4  12 o 28.319  1.7204 8.4229  0.6650  9.2700  1.2033  7.3762  1.4868  30.091  1.9994 26.547  2.8002 3.543734       3.440762  
1 1 1 -19 4  13 o 32.229  1.9733 10.924  0.8948  10.533  1.6755  11.372  1.9203  31.697  2.6431 32.761  2.9307 -1.064184      3.946531  
1 1 1 -19 4  14 o 12.684  1.8347 1.7357  0.3162  2.2302  0.7104  1.3391  0.5698  14.334  2.5712 11.035  2.6180 3.298669       3.669463  
1 1 1 -19 4  15 o 22.226  1.7195 5.1419  0.5289  4.0720  0.9121  6.6184  1.2587  19.597  2.3271 24.854  2.5321 -5.257376      3.439028  
1 1 1 -19 4  16 o 19.197  2.2317 4.3596  0.5661  3.3984  1.2077  5.2078  1.0656  16.537  3.7389 21.856  2.4378 -5.319090      4.463401  
1 1 1 -19 4  17 o 9.5727  1.9008 1.0923  0.2679  1.1112  0.5200  1.0723  0.5524  9.6833  2.6212 9.4621  2.7536 0.2212143      3.801679  
1 1 1 -19 4  18 o 13.229  3.4313 0.0000  0.0000  ?       ?       2.4375  0.9154  ?       ?      13.229  3.4313 ?              ?         
1 1 1 -19 5  1  o 30.584  1.5298 9.3435  0.6519  10.467  1.4921  8.4718  1.1575  32.178  2.3186 28.989  1.9964 3.188585       3.059681  
1 1 1 -19 5  2  o 29.433  1.5789 8.6728  0.6368  9.2912  1.5196  8.2268  1.0961  30.289  2.5085 28.576  1.9179 1.712955       3.157712  
1 1 1 -19 5  3  o 27.250  1.5266 7.5495  0.5490  7.2425  1.3748  7.7537  0.9140  26.731  2.5715 27.768  1.6458 -1.037077      3.053126  
1 1 1 -19 5  4  o 38.159  1.9742 14.323  1.0032  17.309  2.6419  12.495  1.6174  41.163  3.2091 35.154  2.3004 6.009384       3.948396  
1 1 1 -19 5  5  o 40.061  1.9664 16.290  1.0926  16.557  2.4755  16.080  1.9558  40.281  3.0728 39.840  2.4546 0.4400330      3.932806  
1 1 1 -19 5  6  o 13.563  1.4045 1.7532  0.2545  2.4903  0.6840  1.3165  0.4053  15.694  2.1791 11.432  1.7727 4.261938       2.809071  
1 1 1 -19 5  7  o 7.9716  1.7364 0.5782  0.2445  -0.0147 0.6137  0.9709  0.4065  6.3374  2.7136 9.6057  2.1673 -3.268273      3.472899  
1 1 1 -19 5  8  o 7.0287  2.1124 0.0000  0.0000  ?       ?       0.5058  0.3208  ?       ?      7.0287  2.1124 ?              ?         
1 1 1 -19 5  9  o 23.636  1.6899 5.6902  0.5582  5.7664  1.2290  5.6268  1.0227  23.741  2.5884 23.530  2.1732 0.2108250      3.379725  
1 1 1 -19 5  10 o 34.790  2.0020 12.503  0.9850  12.464  1.9698  12.542  1.9701  34.734  2.8356 34.846  2.8269 -0.1119118     4.003948  
1 1 1 -19 5  11 o 23.476  1.8603 5.7814  0.5993  7.3680  1.2023  4.2045  1.1950  26.843  2.2394 20.109  2.9712 6.733423       3.720622  
1 1 1 -19 5  12 o 25.205  1.6580 6.5787  0.5582  6.5133  1.3743  6.6234  0.9399  24.942  2.7551 25.469  1.8452 -0.5272312     3.315949  
1 1 1 -19 5  13 o 31.275  2.0046 10.321  0.8849  9.7712  1.6879  10.928  1.8599  30.437  2.7728 32.113  2.8958 -1.675676      4.009221  
1 1 1 -19 5  14 o 9.9435  1.6402 1.0777  0.2275  0.9045  0.4541  1.2517  0.4558  9.1067  2.4422 10.780  2.1901 -1.673499      3.280380  
1 1 1 -19 5  15 o 26.630  1.8950 7.6847  0.6946  7.8958  1.2450  7.4183  1.5713  27.319  2.2786 25.941  3.0286 1.377993       3.790035  
1 1 1 -19 5  16 o 10.461  2.0247 1.2524  0.3160  1.7826  0.6928  0.8079  0.5809  12.388  2.8532 8.5331  2.8735 3.855140       4.049439  
1 1 1 -19 5  17 o 23.551  3.4723 8.6766  1.1036  9.6963  1.9390  7.3295  2.5618  27.667  3.5041 19.436  5.9957 8.230602       6.944620  
1 1 1 -19 5  18 o 7.2130  2.2421 0.0000  0.0000  ?       ?       0.6156  0.3573  ?       ?      7.2130  2.2421 ?              ?         
1 1 1 -19 6  1  o 14.887  1.7466 2.3420  0.3133  2.0850  0.8521  2.4915  0.4956  14.030  3.1185 15.744  1.5739 -1.714542      3.493142  
1 1 1 -19 6  2  o 40.422  2.1046 16.597  1.1680  16.945  2.7305  16.337  2.0412  40.693  3.3550 40.151  2.5419 0.5411797      4.209178  
1 1 1 -19 6  3  o 20.317  1.9455 3.8671  0.4981  5.5179  1.5117  3.0559  0.7429  23.235  3.2531 17.398  2.1350 5.836332       3.891098  
1 1 1 -19 6  4  o 23.615  1.9194 5.6819  0.5908  5.5855  1.5257  5.7428  0.9641  23.369  3.2643 23.860  2.0202 -0.4911575     3.838845  
1 1 1 -19 6  5  o 31.842  1.5370 10.156  0.6187  10.585  1.7178  9.9139  0.9671  32.281  2.6606 31.403  1.5398 0.8778591      3.074085  
1 1 1 -19 6  6  o 39.926  1.6896 16.237  0.9425  17.086  1.7653  15.264  2.0221  41.104  2.1473 38.748  2.6094 2.356583       3.379287  
1 1 1 -19 6  7  o 31.441  1.2468 9.9867  0.5443  9.8421  1.2171  10.104  0.9845  31.204  1.9503 31.678  1.5539 -0.4735413     2.493631  
1 1 1 -19 6  8  o 30.668  1.5716 9.1538  0.6527  12.354  1.6825  7.1254  1.0663  34.817  2.4162 26.518  2.0104 8.298988       3.143214  
1 1 1 -19 6  9  o 35.850  1.6197 13.087  0.8211  13.399  1.6562  12.780  1.6284  36.276  2.2828 35.424  2.2985 0.8520203      3.239434  
1 1 1 -19 6  10 o 16.162  1.4985 2.6437  0.3356  2.4881  0.5914  2.8479  0.7759  15.649  1.8895 16.675  2.3264 -1.026042      2.997050  
1 1 1 -19 6  11 o 22.898  1.6350 5.4739  0.5136  6.4187  0.9705  4.4119  1.0910  25.120  1.9317 20.676  2.6384 4.444563       3.269928  
1 1 1 -19 6  12 o 6.1610  1.7173 0.1555  0.2365  0.4715  0.4612  -0.1771 0.4853  7.1684  2.5499 5.1536  2.3010 2.014782       3.434628  
1 1 1 -19 6  13 o 7.6780  1.5835 0.6244  0.1824  0.6133  0.3597  0.6357  0.3702  7.6128  2.2242 7.7432  2.2546 -0.1303811     3.167067  
1 1 1 -19 6  14 o 38.426  2.4008 16.341  1.3023  16.469  2.6997  16.221  2.5159  38.443  3.5113 38.410  3.2751 0.3365326E-01  4.801639  
1 1 1 -19 6  15 o 25.587  1.7891 6.9799  0.6381  6.6076  1.1475  7.4464  1.4375  24.974  2.2974 26.201  2.7434 -1.226738      3.578258  
1 1 1 -19 6  16 o 7.1528  1.5601 0.5510  0.1689  0.5481  0.2821  0.5552  0.4208  7.0729  1.9377 7.2328  2.4455 -0.1599717     3.120131  
1 1 1 -19 6  17 o 6.9718  1.8574 0.4694  0.2455  0.2887  0.4281  0.7124  0.5754  6.0115  2.3880 7.9321  2.8457 -1.920588      3.714860  
1 1 1 -19 6  18 o 5.7886  2.2481 0.0000  0.0000  ?       ?       0.3168  0.3732  ?       ?      5.7886  2.2481 ?              ?         
1 1 1 -19 7  1  o 11.321  1.4846 1.2483  0.2045  1.5847  0.6115  1.0794  0.3072  12.276  2.5731 10.365  1.4816 1.910806       2.969170  
1 1 1 -19 7  2  o 6.8156  1.5989 0.3373  0.2107  -0.2610 0.5509  0.7079  0.3412  5.4146  2.4336 8.2166  2.0746 -2.802013      3.197885  
1 1 1 -19 7  3  o 28.986  1.5292 8.4517  0.6065  8.7229  1.4371  8.2537  1.0492  29.347  2.4486 28.626  1.8326 0.7201385      3.058439  
1 1 1 -19 7  4  o 19.564  1.6338 3.8744  0.4465  3.8508  0.9790  3.8942  0.8210  19.489  2.5117 19.639  2.0902 -0.1509399     3.267659  
1 1 1 -19 7  5  o 41.238  1.3449 17.153  0.7841  17.552  1.5632  16.751  1.5733  41.724  1.8732 40.751  1.9303 0.9728851      2.689851  
1 1 1 -19 7  6  o 51.885  2.1054 27.507  1.4981  27.796  3.4996  27.291  2.6195  51.959  3.3677 51.811  2.5279 0.1485291      4.210889  
1 1 1 -19 7  7  o 21.401  1.6920 4.5652  0.4372  4.9629  1.3177  4.3677  0.6542  21.981  2.9972 20.822  1.5711 1.159655       3.384014  
1 1 1 -19 7  8  o 48.554  3.3779 25.550  1.8202  24.739  5.8216  25.919  2.6482  46.780  6.2223 50.328  2.6310 -3.547661      6.755701  
1 1 1 -19 7  9  o 24.504  1.0055 5.9955  0.3455  6.8545  0.7676  5.2922  0.6285  26.080  1.4716 22.927  1.3706 3.152353       2.010971  
1 1 1 -19 7  10 o 11.953  1.7345 1.5207  0.2807  1.4926  0.6163  1.5442  0.5155  11.797  2.6735 12.108  2.2106 -0.3110228     3.469056  
1 1 1 -19 7  11 o 9.5709  2.0368 0.8259  0.2946  1.7274  0.8094  0.3101  0.4631  12.587  3.2057 6.5550  2.5136 6.031880       4.073660  
1 1 1 -19 7  12 o 12.727  2.1369 1.7477  0.3758  1.3524  0.6661  2.2594  0.8622  11.115  2.9477 14.339  3.0946 -3.223820      4.273805  
1 1 1 -19 7  13 o 8.9145  1.8792 0.8531  0.2541  0.8478  0.5420  0.8577  0.4783  8.9140  2.7593 8.9150  2.5519 -0.1009941E-02 3.758463  
1 1 1 -19 7  14 o 8.7678  1.9857 0.8211  0.2774  0.7426  0.5253  0.9090  0.5878  8.3854  2.7325 9.1501  2.8820 -0.7646608     3.971445  
1 1 1 -19 7  15 o 11.942  2.0239 1.6234  0.3412  1.2648  0.6781  1.9867  0.6868  10.525  3.0470 13.360  2.6648 -2.835025      4.047867  
1 1 1 -19 7  16 o 10.570  1.8568 1.3132  0.2804  1.5731  0.5106  0.9966  0.6220  11.895  2.2287 9.2444  2.9705 2.650851       3.713598  
1 1 1 -19 7  17 o 9.0110  2.0022 0.9909  0.2837  1.0128  0.5854  0.9704  0.5506  9.0859  2.8779 8.9361  2.7843 0.1497650      4.004368  
1 1 1 -19 7  18 o 8.3690  2.7687 0.0000  0.0000  ?       ?       0.9011  0.5394  ?       ?      8.3690  2.7687 ?              ?         
1 1 1 -19 8  1  o 50.401  1.8884 25.740  1.2888  26.168  3.1151  25.437  2.1984  50.631  3.0764 50.171  2.1909 0.4591484      3.776759  
1 1 1 -19 8  2  o 36.599  1.5273 13.474  0.7744  14.032  1.7749  13.042  1.3739  37.228  2.3838 35.970  1.9098 1.258030       3.054511  
1 1 1 -19 8  3  o 30.286  1.4439 9.1069  0.6044  10.531  1.4329  8.0679  1.0454  32.274  2.2198 28.297  1.8472 3.977797       2.887876  
1 1 1 -19 8  4  o 53.472  1.7211 28.717  1.2698  31.119  2.9806  26.934  2.2122  55.321  2.6939 51.624  2.1426 3.696568       3.442115  
1 1 1 -19 8  5  o 11.908  1.6279 1.3976  0.2443  1.7621  0.6907  1.1981  0.3781  12.911  2.7560 10.905  1.7334 2.006497       3.255789  
1 1 1 -19 8  6  o 28.424  1.9244 8.0663  0.7220  9.1343  1.9021  7.4129  1.1638  29.798  3.1916 27.051  2.1511 2.747372       3.848862  
1 1 1 -19 8  7  o 46.911  3.5047 23.751  2.2058  23.594  5.3543  23.861  3.7510  46.145  5.8016 47.678  3.9337 -1.532791      7.009488  
1 1 1 -19 8  8  o 39.779  2.4624 17.081  1.1463  14.626  3.3095  18.382  1.7538  36.993  4.4732 42.565  2.0601 -5.571831      4.924802  
1 1 1 -19 8  9  o 29.955  1.2894 9.0890  0.5426  9.0874  1.1619  9.0905  1.0179  29.927  1.9413 29.983  1.6975 -0.5604362E-01 2.578736  
1 1 1 -19 8  10 o 15.900  1.9234 2.6916  0.4134  2.2665  0.8751  3.0722  0.7835  14.476  3.1120 17.324  2.2613 -2.848174      3.846804  
1 1 1 -19 8  11 o 14.096  1.5842 2.0446  0.3022  1.4611  0.5406  2.7840  0.6850  11.703  2.3924 16.488  2.0773 -4.784949      3.168436  
1 1 1 -19 8  12 o 6.7325  1.8877 0.2770  0.2581  0.1423  0.6760  0.3602  0.4175  6.9260  2.9014 6.5390  2.4156 0.3869786      3.775355  
1 1 1 -19 8  13 o 26.829  2.7838 8.2562  0.9894  8.9792  1.7933  7.3663  2.2071  28.838  3.1093 24.821  4.6184 4.016531       5.567569  
1 1 1 -19 8  14 o 11.479  1.7235 1.4468  0.2707  1.3676  0.5678  1.5188  0.5173  11.112  2.5986 11.845  2.2646 -0.7330866     3.446949  
1 1 1 -19 8  15 o 10.765  1.7997 1.3149  0.2688  1.4854  0.4844  1.1023  0.6040  11.686  2.1535 9.8442  2.8841 1.841780       3.599372  
1 1 1 -19 8  16 o 8.6056  1.9159 0.8437  0.2595  1.0451  0.5698  0.6753  0.4765  9.4165  2.8125 7.7946  2.6024 1.621936       3.831810  
1 1 1 -19 8  17 o 14.121  3.8248 0.0000  0.0000  ?       ?       2.8060  1.1069  ?       ?      14.121  3.8248 ?              ?         
1 1 1 -19 8  18 o 8.5025  3.0313 0.0000  0.0000  ?       ?       0.9682  0.6521  ?       ?      8.5025  3.0313 ?              ?         
1 1 1 -19 9  1  o 17.761  1.5643 3.2428  0.3739  2.8840  0.8740  3.5111  0.6536  16.851  2.5933 18.671  1.7501 -1.820517      3.128574  
1 1 1 -19 9  2  o 10.960  1.3432 1.2131  0.1923  1.3368  0.4862  1.1322  0.3181  11.307  2.2293 10.613  1.4988 0.6944571      2.686304  
1 1 1 -19 9  3  o 38.094  1.9452 14.631  0.9276  15.285  2.6142  14.271  1.4378  38.574  3.3885 37.614  1.9112 0.9601135      3.890351  
1 1 1 -19 9  4  o 13.866  1.5602 1.8748  0.2914  2.3754  0.7555  1.5604  0.4744  15.296  2.4695 12.435  1.9076 2.861092       3.120469  
1 1 1 -19 9  5  f 17.519  1.5007 3.1296  0.3431  3.0055  0.8774  3.2094  0.5636  17.184  2.5530 17.854  1.5782 -0.6702232     3.001411  
1 1 1 -19 9  6  o 23.549  1.3954 5.5737  0.4619  6.3657  1.0094  4.9055  0.8515  25.075  2.0127 22.023  1.9333 3.052547       2.790810  
1 1 1 -19 9  7  o 27.733  1.0544 7.7417  0.4029  7.8029  0.9294  7.6948  0.7114  27.804  1.6714 27.663  1.2858 0.1408634      2.108721  
1 1 1 -19 9  8  o 49.334  1.7683 24.812  1.2170  25.527  2.7111  24.229  2.2083  49.882  2.7175 48.785  2.2633 1.096169       3.536622  
1 1 1 -19 9  9  o 16.527  1.8965 2.8398  0.4076  2.9642  1.0190  2.7570  0.6793  16.605  3.1819 16.450  2.0646 0.1545162      3.793036  
1 1 1 -19 9  10 o 34.494  1.4761 12.129  0.7177  13.668  1.4834  10.687  1.3904  36.633  2.0246 32.356  2.1487 4.277180       2.952261  
1 1 1 -19 9  11 f 23.916  2.0464 5.8658  0.6697  7.1237  1.6501  5.0065  1.1272  25.897  3.1860 21.936  2.5693 3.960943       4.092871  
1 1 1 -19 9  12 o 7.3925  1.7153 0.5209  0.2029  0.8004  0.4984  0.3290  0.3422  8.6863  2.6376 6.0988  2.1937 2.587492       3.430609  
1 1 1 -19 9  13 o 8.3758  1.8239 0.7379  0.2357  0.5782  0.6066  0.8393  0.3855  7.9430  2.9144 8.8087  2.1939 -0.8657317     3.647880  
1 1 1 -19 9  14 o 23.735  2.0919 6.1450  0.6971  5.7370  1.2832  6.6302  1.5261  22.991  2.7906 24.479  3.1172 -1.487625      4.183829  
1 1 1 -19 9  15 o 6.5176  1.6333 0.3921  0.1823  0.2405  0.3036  0.6197  0.4559  5.4137  2.0470 7.6215  2.5456 -2.207747      3.266562  
1 1 1 -19 9  16 o 13.794  1.8229 2.2085  0.3272  2.3593  0.5581  1.9948  0.7909  14.853  1.8787 12.734  3.1245 2.118307       3.645827  
1 1 1 -19 9  17 o 18.250  4.2602 0.0000  0.0000  ?       ?       4.9519  1.5281  ?       ?      18.250  4.2602 ?              ?         
1 1 1 -19 9  18 o 6.3780  2.1987 0.0000  0.0000  ?       ?       0.4699  0.3405  ?       ?      6.3780  2.1987 ?              ?         
1 1 1 -19 10 1  o 12.020  1.6079 1.5141  0.2542  1.3678  0.6106  1.6184  0.4354  11.365  2.7188 12.674  1.7175 -1.309132      3.215874  
1 1 1 -19 10 2  o 19.637  1.7613 3.6537  0.4514  5.2292  1.2826  2.7981  0.6966  22.638  2.8329 16.635  2.0937 6.002909       3.522650  
1 1 1 -19 10 3  o 9.9531  1.6980 1.0392  0.2332  0.9951  0.4168  1.0952  0.5291  9.7246  2.1951 10.182  2.5912 -0.4568977     3.395997  
1 1 1 -19 10 4  o 6.8371  1.5334 0.4557  0.1588  0.4932  0.4129  0.4323  0.2579  7.1958  2.4226 6.4785  1.8804 0.7173142      3.066743  
1 1 1 -19 10 5  o 19.020  1.3428 3.6481  0.3603  3.9022  0.7613  3.4198  0.6842  19.643  1.9378 18.397  1.8594 1.246161       2.685592  
1 1 1 -19 10 6  o 7.2720  1.4099 0.5428  0.1402  0.5204  0.3913  0.5554  0.2185  7.2584  2.3582 7.2857  1.5460 -0.2733660E-01 2.819805  
1 1 1 -19 10 7  o 29.825  1.2757 8.9922  0.5366  10.030  1.1069  8.0153  1.0416  31.504  1.7567 28.146  1.8504 3.357605       2.551490  
1 1 1 -19 10 8  o 35.810  2.3882 12.668  1.0498  15.927  3.2086  11.083  1.5602  38.675  4.1481 32.946  2.3679 5.729103       4.776373  
1 1 1 -19 10 9  o 23.032  1.6875 5.3234  0.5266  6.2225  1.3221  4.7283  0.8751  24.529  2.6951 21.536  2.0316 2.992580       3.375036  
1 1 1 -19 10 10 o 17.999  1.7773 3.2124  0.4316  4.1552  1.1175  2.6190  0.7033  20.004  2.7931 15.994  2.1985 4.009996       3.554560  
1 1 1 -19 10 11 o 19.020  1.6554 3.6782  0.4260  4.1649  1.0632  3.3529  0.7109  19.954  2.6643 18.086  1.9653 1.868067       3.310723  
1 1 1 -19 10 12 o 15.915  1.8797 2.6838  0.4092  2.5175  0.7425  2.8880  0.9117  15.543  2.3886 16.288  2.9031 -0.7451496     3.759404  
1 1 1 -19 10 13 o 10.859  2.2138 1.2607  0.3286  1.5747  0.9406  1.0921  0.5050  11.745  3.6352 9.9741  2.5275 1.770412       4.427517  
1 1 1 -19 10 14 o 12.994  2.0364 1.8590  0.3596  2.4949  0.8459  1.3887  0.6256  14.892  2.9448 11.097  2.8136 3.795366       4.072843  
1 1 1 -19 10 15 o 15.503  1.8838 2.6817  0.4023  3.1325  0.8552  2.2813  0.7596  16.893  2.5312 14.113  2.7905 2.780334       3.767503  
1 1 1 -19 10 16 o 11.421  2.0465 1.5696  0.3270  1.7607  0.7381  1.4175  0.5872  11.930  3.0750 10.912  2.7014 1.018368       4.093090  
1 1 1 -19 10 17 o 5.2293  2.1580 0.0000  0.0000  ?       ?       0.1667  0.3654  ?       ?      5.2293  2.1580 ?              ?         
1 1 1 -19 10 18 o 6.8274  2.3030 0.0000  0.0000  ?       ?       0.5694  0.3732  ?       ?      6.8274  2.3030 ?              ?         
1 1 1 -19 11 1  f 33.582  1.6447 11.270  0.7514  12.608  1.8481  10.353  1.2664  35.166  2.6277 31.999  1.9788 3.166714       3.289394  
1 1 1 -19 11 2  o 28.278  1.4471 8.0200  0.5569  8.5443  1.3501  7.6519  0.9480  29.010  2.3270 27.547  1.7207 1.462416       2.894117  
1 1 1 -19 11 3  o 7.6316  1.4747 0.6044  0.1630  0.5249  0.3019  0.6976  0.3543  7.1129  2.0248 8.1504  2.1444 -1.037488      2.949314  
1 1 1 -19 11 4  o 9.1991  1.4955 0.8775  0.1899  1.1497  0.4272  0.6596  0.3418  10.469  2.1144 7.9289  2.1156 2.540337       2.991051  
1 1 1 -19 11 5  o 31.503  1.3239 10.028  0.5874  10.222  1.2471  9.8555  1.1103  31.772  1.9625 31.233  1.7774 0.5391846      2.647806  
1 1 1 -19 11 6  o 6.3545  1.3288 0.3793  0.1430  0.0919  0.2849  0.6689  0.2870  4.7323  1.9213 7.9766  1.8362 -3.244257      2.657599  
1 1 1 -19 11 7  o 44.277  3.2214 19.836  1.5418  24.313  5.5038  18.094  2.1418  46.498  5.9183 42.055  2.5464 4.442848       6.442809  
1 1 1 -19 11 8  f 23.840  1.4031 5.6363  0.4621  7.5328  1.1002  4.2629  0.7968  27.203  2.0223 20.477  1.9455 6.725479       2.806154  
1 1 1 -19 11 9  o 13.862  1.9404 1.9961  0.3447  2.1491  0.9173  1.9040  0.5521  14.050  3.3143 13.673  2.0189 0.3768215      3.880774  
1 1 1 -19 11 10 o 31.907  1.6572 10.280  0.7113  11.785  1.8058  9.3018  1.1736  33.641  2.6840 30.173  1.9447 3.467665       3.314435  
1 1 1 -19 11 11 o 9.7687  1.3673 1.0010  0.1851  0.7861  0.3615  1.2265  0.3794  8.5718  2.1180 10.966  1.7298 -2.393733      2.734628  
1 1 1 -19 11 12 o 29.318  1.9388 8.8390  0.7636  10.763  1.9700  7.6210  1.2470  31.600  3.1171 27.036  2.3062 4.563791       3.877512  
1 1 1 -19 11 13 o 24.096  2.4929 6.6857  0.7448  7.2560  1.2427  5.8326  1.8587  26.232  2.3687 21.960  4.3871 4.271589       4.985701  
1 1 1 -19 11 14 o 10.632  2.1808 1.2663  0.3615  1.8018  0.7582  0.7784  0.6909  12.540  3.0484 8.7251  3.1193 3.814635       4.361547  
1 1 1 -19 11 15 o 7.5360  1.7712 0.6103  0.2218  0.6847  0.3992  0.5171  0.4993  7.8431  2.3563 7.2290  2.6451 0.6141133      3.542427  
1 1 1 -19 11 16 o 19.810  2.7851 5.3002  0.7493  6.1727  1.6332  4.5605  1.3845  21.294  3.9825 18.327  3.8944 2.966213       5.570178  
1 1 1 -19 11 17 o 10.996  2.0801 0.0000  0.0000  ?       ?       1.4010  0.4408  ?       ?      10.996  2.0801 ?              ?         
1 1 1 -19 12 1  o 46.741  1.9253 22.170  1.2545  24.342  2.8519  20.465  2.2397  48.684  2.9290 44.799  2.4997 3.884460       3.850661  
1 1 1 -19 12 2  o 11.210  1.6769 1.3389  0.2580  1.0192  0.5744  1.5994  0.4682  9.8425  2.7901 12.578  1.8611 -2.735800      3.353861  
1 1 1 -19 12 3  f 30.278  1.3856 9.2649  0.5866  9.4632  1.2931  9.1003  1.0736  30.544  2.1168 30.013  1.7885 0.5303688      2.771197  
1 1 1 -19 12 4  o 14.183  1.4868 1.9311  0.2743  1.1991  0.4367  3.1684  0.7380  10.692  2.1173 17.673  2.0880 -6.980732      2.973671  
1 1 1 -19 12 5  o 50.153  2.0329 25.859  1.4412  27.124  2.9242  24.630  2.8418  51.376  2.8458 48.930  2.9039 2.445736       4.065900  
1 1 1 -19 12 6  o 17.985  1.4072 3.2732  0.3573  3.0739  0.6827  3.4920  0.7495  17.416  1.9600 18.555  2.0197 -1.138929      2.814337  
1 1 1 -19 12 7  o 43.178  3.0618 18.932  1.4762  23.236  5.0629  17.161  2.0838  45.460  5.5685 40.897  2.5476 4.563404       6.123601  
1 1 1 -19 12 8  o 23.100  1.2543 5.4209  0.4086  5.5780  0.7929  5.2539  0.8432  23.461  1.6899 22.739  1.8541 0.7223358      2.508655  
1 1 1 -19 12 9  o 19.810  1.4880 4.0139  0.4159  4.2972  0.8294  3.7289  0.8344  20.529  2.0200 19.092  2.1853 1.437075       2.975943  
1 1 1 -19 12 10 o 12.804  1.6540 1.6906  0.2807  1.9426  0.6954  1.5200  0.4708  13.422  2.6855 12.185  1.9317 1.237248       3.308046  
1 1 1 -19 12 11 o 18.069  1.5956 3.3349  0.3923  3.6889  0.9599  3.0901  0.6635  18.781  2.5556 17.357  1.9113 1.423128       3.191262  
1 1 1 -19 12 12 o 17.558  1.6088 3.1637  0.3889  3.6915  0.9339  2.7870  0.6665  18.714  2.4953 16.403  2.0315 2.310911       3.217681  
1 1 1 -19 12 13 o 19.291  1.6245 3.9521  0.4369  4.8160  0.8957  3.1296  0.8529  21.451  2.0879 17.132  2.4892 4.318991       3.248913  
1 1 1 -19 12 14 o 11.746  2.1197 1.6079  0.3566  1.3521  0.7528  1.8382  0.6774  10.755  3.2369 12.738  2.7377 -1.983077      4.239468  
1 1 1 -19 12 15 o 18.520  3.3272 0.0000  0.0000  ?       ?       4.1812  1.1876  ?       ?      18.520  3.3272 ?              ?         
1 1 1 -19 12 16 o 7.7905  1.9224 0.6655  0.2608  0.7943  0.4000  0.4240  0.7497  8.2495  2.3249 7.3314  3.0623 0.9180927      3.844875  
1 1 1 -19 12 17 o 11.464  2.6756 0.0000  0.0000  ?       ?       1.6642  0.6029  ?       ?      11.464  2.6756 ?              ?         
1 1 1 -19 13 1  o 42.299  1.6121 18.192  0.9635  18.832  1.9886  17.590  1.8693  43.010  2.3118 41.588  2.2474 1.421707       3.224145  
1 1 1 -19 13 2  o 10.407  1.4300 1.1017  0.2045  1.5678  0.4663  0.7376  0.3641  12.448  1.8728 8.3658  2.1615 4.082027       2.859966  
1 1 1 -19 13 3  o 16.902  1.3582 2.8715  0.3165  3.0555  0.7409  2.7343  0.5525  17.346  2.1357 16.457  1.6785 0.8888855      2.716377  
1 1 1 -19 13 4  o 17.079  1.4247 2.8971  0.3346  3.4284  0.8095  2.5228  0.5704  18.363  2.2043 15.795  1.8056 2.568212       2.849391  
1 1 1 -19 13 5  o 37.286  1.7987 14.225  0.9246  14.165  2.1182  14.272  1.6408  37.108  2.8540 37.463  2.1899 -0.3543205     3.597400  
1 1 1 -19 13 6  o 26.681  1.4796 7.2737  0.5540  6.6311  1.1470  7.8741  1.0717  25.501  2.2489 27.861  1.9233 -2.359886      2.959198  
1 1 1 -19 13 7  o 32.923  1.8851 11.034  0.8656  13.368  1.9856  9.2289  1.5347  35.925  2.7635 29.921  2.5646 6.004025       3.770163  
1 1 1 -19 13 8  o 44.952  2.8134 21.132  1.7112  25.007  4.3096  18.580  2.8380  47.866  4.5017 42.037  3.3756 5.828655       5.626752  
1 1 1 -19 13 9  o 35.739  2.9038 14.112  1.2696  13.520  3.5342  14.444  1.9814  34.227  5.1629 37.251  2.6594 -3.024258      5.807576  
1 1 1 -19 13 10 o 29.383  1.8931 8.7429  0.7429  10.755  1.9481  7.5026  1.2008  31.818  3.0613 26.949  2.2278 4.868269       3.786113  
1 1 1 -19 13 11 o 31.308  1.8543 10.278  0.8175  11.756  1.7464  8.9777  1.5368  33.421  2.6127 29.195  2.6320 4.225447       3.708586  
1 1 1 -19 13 12 o 21.280  1.5670 4.6931  0.4673  5.6946  1.0300  3.8614  0.8555  23.345  2.2061 19.216  2.2260 4.128899       3.134052  
1 1 1 -19 13 13 o 5.9946  1.5381 0.3162  0.1674  0.2244  0.4057  0.3806  0.2851  5.8637  2.3261 6.1256  2.0129 -0.2619600     3.076108  
1 1 1 -19 13 14 o 6.2290  1.6333 0.3449  0.1843  0.3093  0.4787  0.3672  0.2996  6.4145  2.5323 6.0434  2.0635 0.3711386      3.266636  
1 1 1 -19 13 15 o 7.6391  1.8669 0.6413  0.2469  0.7362  0.4863  0.5433  0.5018  8.0328  2.6290 7.2454  2.6515 0.7873564      3.733844  
1 1 1 -19 13 16 o 15.049  3.8143 0.0000  0.0000  ?       ?       3.1950  1.1500  ?       ?      15.049  3.8143 ?              ?         
1 1 1 -19 13 17 o 4.1019  1.6384 0.0000  0.0000  ?       ?       0.1170  0.2025  ?       ?      4.1019  1.6384 ?              ?         
1 1 1 -19 14 1  o 9.2783  1.5346 0.9096  0.1971  0.7277  0.4762  1.0380  0.3363  8.4167  2.5826 10.140  1.6584 -1.723163      3.069232  
1 1 1 -19 14 2  o 24.620  1.4129 6.1593  0.4904  5.7025  0.9931  6.6049  0.9686  23.699  2.0952 25.541  1.8962 -1.841078      2.825861  
1 1 1 -19 14 3  o 36.377  1.8876 13.443  0.9551  14.749  2.1890  12.433  1.6943  37.853  2.8915 34.901  2.4273 2.951633       3.775194  
1 1 1 -19 14 4  o 15.599  1.5396 2.4271  0.3320  2.9022  0.7907  2.0831  0.5724  16.869  2.3436 14.330  1.9973 2.538992       3.079257  
1 1 1 -19 14 5  o 25.999  1.4621 6.5594  0.4835  8.1479  1.3973  5.7188  0.7393  28.200  2.4775 23.799  1.5533 4.400425       2.924159  
1 1 1 -19 14 6  o 18.747  1.5799 3.5920  0.4178  3.4884  0.7966  3.7063  0.8787  18.478  2.1556 19.016  2.3105 -0.5382347     3.159889  
1 1 1 -19 14 7  o 7.3457  1.4136 0.5439  0.1688  0.1636  0.3478  0.9024  0.3279  5.4167  2.1522 9.2746  1.8331 -3.857863      2.827100  
1 1 1 -19 14 8  o 17.653  1.3604 2.9996  0.3215  4.7627  0.8424  1.9111  0.5200  21.610  1.9490 13.696  1.8985 7.914159       2.720844  
1 1 1 -19 14 9  o 27.631  1.7584 7.7886  0.6596  8.9069  1.6374  7.0344  1.1044  29.112  2.8123 26.150  2.1117 2.962448       3.516898  
1 1 1 -19 14 10 o 9.4722  1.7218 0.9162  0.2335  1.5021  0.5715  0.5114  0.3949  11.793  2.4990 7.1512  2.3691 4.642018       3.443551  
1 1 1 -19 14 11 o 30.101  1.8694 9.4650  0.7825  11.024  1.8144  8.2829  1.3759  32.130  2.8236 28.072  2.4508 4.058456       3.738830  
1 1 1 -19 14 12 f 6.7400  1.5451 0.4185  0.1590  0.7573  0.4384  0.2257  0.2495  8.3570  2.4598 5.1230  1.8704 3.234003       3.090125  
1 1 1 -19 14 13 o 13.298  1.8872 1.8496  0.3160  2.5854  0.8915  1.4455  0.4896  15.061  3.0661 11.535  2.2013 3.525922       3.774497  
1 1 1 -19 14 14 o 15.254  1.8232 2.5732  0.3695  2.8245  0.8925  2.3956  0.6306  15.559  2.9744 14.948  2.1095 0.6110706      3.646454  
1 1 1 -19 14 15 o 5.8119  1.5529 0.2952  0.1560  0.4180  0.4615  0.2325  0.2357  6.6219  2.5178 5.0019  1.8184 1.619939       3.105809  
1 1 1 -19 14 16 o 5.1795  2.1271 0.0000  0.0000  ?       ?       0.1724  0.3533  ?       ?      5.1795  2.1271 ?              ?         
1 1 1 -19 14 17 f 6.3064  2.1104 0.0000  0.0000  ?       ?       0.4701  0.3134  ?       ?      6.3064  2.1104 ?              ?         
1 1 1 -19 15 1  o 29.354  1.4670 8.7995  0.6049  9.5815  1.1792  7.9758  1.2421  30.735  1.9183 27.974  2.2201 2.760271       2.934068  
1 1 1 -19 15 2  o 18.977  1.6435 3.6583  0.4278  3.8077  1.0085  3.5483  0.7429  19.259  2.6184 18.694  1.9869 0.5647106      3.286910  
1 1 1 -19 15 3  o 29.627  1.3310 8.8699  0.5550  10.261  1.1832  7.6404  1.0454  31.813  1.8596 27.441  1.9048 4.371338       2.662021  
1 1 1 -19 15 4  o 29.439  1.5428 9.0342  0.6169  10.291  1.1235  7.5035  1.3683  31.863  1.7630 27.015  2.5324 4.848110       3.085679  
1 1 1 -19 15 5  o 7.7646  1.6558 0.6152  0.1955  0.4456  0.5140  0.7194  0.3156  7.2825  2.6817 8.2467  1.9431 -0.9641457     3.311668  
1 1 1 -19 15 6  o 9.8425  1.4334 0.9102  0.2131  0.1496  0.3519  2.0784  0.5405  5.3832  2.1558 14.302  1.8897 -8.918709      2.866750  
1 1 1 -19 15 7  o 40.157  2.0078 16.682  1.1344  19.060  2.4563  14.641  2.1078  42.784  2.8706 37.530  2.8081 5.253971       4.015691  
1 1 1 -19 15 8  o 20.601  1.8462 4.4002  0.5142  4.5681  1.2521  4.2831  0.8725  20.795  3.0106 20.408  2.1377 0.3872185      3.692331  
1 1 1 -19 15 9  o 21.592  1.4298 4.7530  0.4255  5.0888  0.9981  4.5036  0.7416  22.183  2.2497 21.002  1.7655 1.180920       2.859694  
1 1 1 -19 15 10 o 14.043  1.5622 1.9617  0.2901  2.8839  0.7617  1.3942  0.4687  16.646  2.2878 11.440  2.1279 5.206269       3.124468  
1 1 1 -19 15 11 o 11.913  1.5671 1.5188  0.2534  1.6620  0.5433  1.3937  0.4748  12.430  2.2698 11.396  2.1613 1.033291       3.134162  
1 1 1 -19 15 12 o 21.308  1.8585 4.9154  0.5516  4.5335  1.1808  5.2502  1.0351  20.362  2.8995 22.254  2.3256 -1.892344      3.716911  
1 1 1 -19 15 13 o 17.518  1.9674 3.4383  0.4619  4.7476  1.0031  2.3207  0.8563  20.957  2.3932 14.079  3.1234 6.878358       3.934859  
1 1 1 -19 15 14 o 15.783  2.2635 2.9853  0.4802  3.5169  1.1059  2.5773  0.8489  16.863  3.3983 14.703  2.9907 2.160108       4.526938  
1 1 1 -19 15 15 o 7.4906  1.8611 0.5813  0.2277  1.0078  0.6252  0.3371  0.3580  9.0305  2.9810 5.9508  2.2292 3.079668       3.722282  
1 1 1 -19 15 16 o 4.9764  2.1402 0.0000  0.0000  ?       ?       0.0820  0.3847  ?       ?      4.9764  2.1402 ?              ?         
1 1 1 -19 16 1  o 23.913  1.1193 5.7635  0.3719  5.5812  0.6652  5.9947  0.8436  23.514  1.4146 24.312  1.7350 -0.7983341     2.238565  
1 1 1 -19 16 2  o 19.715  1.3241 3.8381  0.3592  4.9668  0.8755  3.0528  0.6092  22.083  1.9823 17.347  1.7559 4.736383       2.648127  
1 1 1 -19 16 3  o 14.622  1.3703 2.1782  0.2828  2.0122  0.5630  2.3457  0.5683  14.053  2.0030 15.191  1.8704 -1.137779      2.740502  
1 1 1 -19 16 4  o 25.677  1.2078 6.6621  0.4368  7.0717  0.9357  6.3035  0.8193  26.402  1.7720 24.952  1.6418 1.450026       2.415645  
1 1 1 -19 16 5  o 9.0277  1.6458 0.8733  0.2090  0.6943  0.5168  0.9949  0.3510  8.3130  2.7102 9.7424  1.8680 -1.429433      3.291547  
1 1 1 -19 16 6  o 28.018  1.8352 7.9041  0.6248  8.8401  1.8753  7.4364  0.9369  28.971  3.2365 27.065  1.7309 1.906567       3.670302  
1 1 1 -19 16 7  o 9.6074  1.7001 0.9264  0.2016  1.1997  0.6314  0.7981  0.2961  10.514  2.9073 8.7012  1.7632 1.812430       3.400195  
1 1 1 -19 16 8  o 11.249  1.6040 1.2791  0.2350  1.8691  0.6193  0.9183  0.3787  13.225  2.4325 9.2728  2.0916 3.952325       3.208068  
1 1 1 -19 16 9  o 6.7548  1.4875 0.4696  0.1576  0.5138  0.3129  0.4248  0.3176  7.0030  2.0824 6.5066  2.1246 0.4964166      2.974979  
1 1 1 -19 16 10 o 30.078  2.2976 9.8168  0.9715  11.090  2.1230  8.7424  1.7911  31.795  3.3386 28.362  3.1575 3.432858       4.595222  
1 1 1 -19 16 11 o 19.548  1.9780 4.1405  0.5249  5.3898  1.1477  3.0876  0.9672  22.480  2.5527 16.616  3.0222 5.863325       3.955996  
1 1 1 -19 16 12 o 11.184  1.7782 1.2702  0.2566  2.1244  0.7278  0.8051  0.3963  13.802  2.7339 8.5661  2.2747 5.235576       3.556437  
1 1 1 -19 16 13 o 18.756  1.7606 3.8636  0.4538  3.7931  1.0358  3.9185  0.8076  18.370  2.8193 19.142  2.1097 -0.7719822     3.521241  
1 1 1 -19 16 14 o 13.204  2.0020 2.0143  0.3435  2.4908  0.8970  1.7187  0.5566  14.127  3.2418 12.282  2.3499 1.844837       4.003948  
1 1 1 -19 16 15 o 10.360  2.8638 0.0000  0.0000  ?       ?       1.3491  0.6128  ?       ?      10.360  2.8638 ?              ?         
1 1 1 -19 16 16 o 4.0736  1.7954 0.0000  0.0000  ?       ?       -0.0171 0.2843  ?       ?      4.0736  1.7954 ?              ?         
1 1 1 -19 17 1  o 23.865  1.4308 5.7283  0.4703  5.2672  0.8125  6.3618  1.1165  22.788  1.7828 24.942  2.2382 -2.154514      2.861502  
1 1 1 -19 17 2  o 27.339  1.5137 7.1678  0.5522  5.1236  0.8772  10.642  1.4907  22.443  1.9543 32.236  2.3123 -9.792677      3.027483  
1 1 1 -19 17 3  o 6.5591  1.2815 0.4392  0.1326  0.6670  0.2582  0.1987  0.2725  7.9687  1.6733 5.1494  1.9415 2.819234       2.563084  
1 1 1 -19 17 4  o 22.705  1.3658 5.2423  0.4277  7.1406  0.9350  3.6419  0.7883  26.524  1.7625 18.886  2.0868 7.637541       2.731535  
1 1 1 -19 17 5  o 8.3637  1.6315 0.7430  0.2048  0.5214  0.4417  0.9346  0.3818  7.3503  2.5056 9.3770  2.0901 -2.026647      3.262913  
1 1 1 -19 17 6  o 29.307  1.6623 8.7809  0.6757  9.8410  1.5715  7.9813  1.1853  30.752  2.5551 27.862  2.1272 2.890223       3.324682  
1 1 1 -19 17 7  o 9.0101  1.5411 0.8440  0.1891  1.0968  0.4615  0.6684  0.3205  10.102  2.3302 7.9184  2.0174 2.183398       3.082183  
1 1 1 -19 17 8  o 5.9895  1.2953 0.3572  0.1168  0.2131  0.3481  0.4300  0.1757  5.5903  2.1712 6.3888  1.4130 -0.7984514     2.590515  
1 1 1 -19 17 9  o 22.629  1.4933 5.2664  0.4685  7.0376  1.0428  3.8216  0.8507  26.099  1.9978 19.160  2.2199 6.938770       2.986512  
1 1 1 -19 17 10 o 22.255  1.6800 5.1849  0.5250  5.7373  1.1537  4.7236  0.9635  23.287  2.4772 21.223  2.2700 2.063581       3.360001  
1 1 1 -19 17 11 f 15.291  1.6342 2.5230  0.3368  3.2406  0.7003  1.8580  0.6490  17.618  1.9874 12.964  2.5948 4.653902       3.268430  
1 1 1 -19 17 12 o 22.385  2.1175 5.5577  0.6538  6.4232  1.5529  4.9283  1.1292  23.608  3.2891 21.163  2.6679 2.444332       4.235028  
1 1 1 -19 17 13 o 6.8191  1.7187 0.4535  0.1932  0.6414  0.5340  0.3470  0.3028  7.7358  2.7446 5.9024  2.0695 1.833366       3.437419  
1 1 1 -19 17 14 o 12.616  2.0743 1.8834  0.3345  2.1846  0.9594  1.7222  0.5135  12.702  3.6074 12.530  2.0490 0.1717024      4.148693  
1 1 1 -19 17 15 o 6.8119  2.6986 0.0000  0.0000  ?       ?       0.4741  0.5453  ?       ?      6.8119  2.6986 ?              ?         
1 1 1 -19 17 16 o 6.7041  2.4095 0.0000  0.0000  ?       ?       0.5476  0.4127  ?       ?      6.7041  2.4095 ?              ?         
1 1 1 -19 18 1  o 20.040  1.2500 4.1498  0.3296  4.4028  0.5540  3.7783  0.8137  20.881  1.3265 19.199  2.1192 1.681419       2.500083  
1 1 1 -19 18 2  o 32.280  1.6229 10.824  0.7267  11.835  1.3584  9.6595  1.5629  34.029  1.9959 30.530  2.5596 3.498407       3.245821  
1 1 1 -19 18 3  o 30.448  1.8224 9.6798  0.7659  9.1343  1.7116  10.122  1.3862  29.519  2.8991 31.378  2.2090 -1.858791      3.644735  
1 1 1 -19 18 4  o 9.9646  1.2070 1.0342  0.1637  1.1210  0.3093  0.9366  0.3478  10.518  1.4704 9.4108  1.9146 1.107604       2.414040  
1 1 1 -19 18 5  o 24.119  1.7033 5.8976  0.5590  6.9562  1.3904  5.1857  0.9349  25.777  2.6970 22.461  2.0813 3.316507       3.406699  
1 1 1 -19 18 6  o 23.328  1.6283 5.3313  0.4980  7.1647  1.3849  4.3019  0.7776  26.161  2.6469 20.496  1.8971 5.665184       3.256538  
1 1 1 -19 18 7  o 22.283  1.7310 5.1694  0.5427  5.0354  1.0193  5.3221  1.1609  22.023  2.3141 22.543  2.5749 -0.5196705     3.461932  
1 1 1 -19 18 8  o 30.996  1.9569 10.125  0.8468  11.167  1.9130  9.2967  1.5195  32.282  2.9630 29.709  2.5572 2.573071       3.913872  
1 1 1 -19 18 9  o 21.930  1.7017 4.9081  0.5068  6.1418  1.2817  4.1011  0.8384  24.011  2.6689 19.849  2.1119 4.161652       3.403406  
1 1 1 -19 18 10 o 19.646  1.7450 4.0785  0.4809  4.7515  1.0665  3.5259  0.8757  21.077  2.5301 18.214  2.4039 2.863121       3.489998  
1 1 1 -19 18 11 o 11.663  1.5871 1.4708  0.2546  2.0711  0.5499  0.9533  0.4741  14.070  1.9541 9.2557  2.5015 4.814351       3.174284  
1 1 1 -19 18 12 o 11.481  1.7392 1.4885  0.2740  1.5869  0.5448  1.3890  0.5512  11.915  2.3705 11.046  2.5455 0.8692532      3.478319  
1 1 1 -19 18 13 o 8.7771  1.9889 0.8642  0.2562  1.1651  0.7266  0.7003  0.3958  9.7153  3.2135 7.8388  2.3444 1.876475       3.977766  
1 1 1 -19 18 14 o 4.8245  1.3994 0.0871  0.1546  -0.1922 0.4446  0.2360  0.2370  4.6487  2.1238 5.0003  1.8230 -0.3516335     2.798864  
1 1 1 -19 18 15 o 7.6531  2.9148 0.0000  0.0000  ?       ?       0.7179  0.6193  ?       ?      7.6531  2.9148 ?              ?         
1 1 1 -19 19 1  o 28.558  1.5345 8.4189  0.6177  9.2542  1.2436  7.5945  1.2274  30.005  2.0723 27.110  2.2637 2.894468       3.068953  
1 1 1 -19 19 2  o 17.057  1.4820 2.9651  0.3545  2.5070  0.6466  3.5211  0.7847  15.618  2.0702 18.496  2.1212 -2.878604      2.964027  
1 1 1 -19 19 3  o 18.883  1.1807 3.6306  0.3143  3.2063  0.6102  4.0813  0.6481  17.735  1.7203 20.031  1.6178 -2.296326      2.361490  
1 1 1 -19 19 4  o 21.554  1.6328 4.8596  0.4804  4.4507  1.0941  5.1796  0.8564  20.619  2.6531 22.489  1.9040 -1.869997      3.265578  
1 1 1 -19 19 5  o 13.065  1.1222 1.7438  0.2053  2.0706  0.4196  1.4308  0.4020  14.284  1.4689 11.845  1.6970 2.438931       2.244403  
1 1 1 -19 19 6  o 9.9435  1.7011 1.0417  0.2245  1.2079  0.5853  0.9383  0.3641  10.509  2.7521 9.3785  2.0003 1.130059       3.402287  
1 1 1 -19 19 7  f 5.9069  1.5164 0.2920  0.1665  0.1566  0.3870  0.3943  0.2923  5.5555  2.2457 6.2583  2.0383 -0.7028403     3.032789  
1 1 1 -19 19 8  o 9.1995  1.5603 0.9069  0.1915  0.9353  0.4897  0.8886  0.3146  9.2482  2.5614 9.1509  1.7824 0.9732819E-01  3.120519  
1 1 1 -19 19 9  o 15.251  1.3202 2.3671  0.2799  2.9085  0.6532  1.9614  0.4896  16.724  1.9531 13.779  1.7767 2.944391       2.640311  
1 1 1 -19 19 10 o 18.183  1.5838 3.4941  0.4071  3.3389  0.8072  3.6520  0.8211  17.761  2.2724 18.605  2.2068 -0.8434429     3.167635  
1 1 1 -19 19 11 o 6.1285  1.4406 0.3795  0.1440  0.3205  0.3590  0.4191  0.2406  6.0093  2.2359 6.2476  1.8170 -0.2382851     2.881101  
1 1 1 -19 19 12 o 5.1986  1.4358 0.1683  0.1554  0.3743  0.3513  0.0048  0.2787  6.1770  2.2226 4.2203  1.8184 1.956753       2.871642  
1 1 1 -19 19 13 o 19.534  1.5622 4.2491  0.4301  4.7155  0.8769  3.8002  0.8442  20.663  2.1219 18.404  2.2934 2.259367       3.124446  
1 1 1 -19 19 14 o 6.9889  2.2616 0.0000  0.0000  ?       ?       0.5707  0.3601  ?       ?      6.9889  2.2616 ?              ?         
1 1 1 -19 19 15 o 9.2497  3.5512 0.0000  0.0000  ?       ?       1.3863  0.9253  ?       ?      9.2497  3.5512 ?              ?         
1 1 1 -19 20 1  o 13.163  1.4075 1.8115  0.2525  1.4436  0.4910  2.2011  0.5199  11.649  2.1879 14.677  1.7712 -3.027633      2.814984  
1 1 1 -19 20 2  o 8.1349  1.3216 0.6839  0.1456  0.8975  0.3523  0.5334  0.2481  9.1805  1.9751 7.0892  1.7565 2.091306       2.643149  
1 1 1 -19 20 3  o 13.630  1.2230 1.8921  0.2308  1.8556  0.4104  1.9389  0.5273  13.513  1.5184 13.748  1.9177 -0.2348099     2.446060  
1 1 1 -19 20 4  o 16.159  1.0094 2.6059  0.2269  2.2015  0.3985  3.1408  0.5272  14.739  1.3519 17.579  1.4994 -2.839252      2.018859  
1 1 1 -19 20 5  o 19.448  1.3108 3.8828  0.3603  3.9214  0.7382  3.8460  0.7037  19.532  1.8898 19.363  1.8171 0.1687965      2.621657  
1 1 1 -19 20 6  o 16.809  1.2456 2.9163  0.2781  2.9853  0.4672  2.8150  0.6872  17.143  1.3627 16.476  2.0854 0.6672592      2.491175  
1 1 1 -19 20 7  o 18.550  1.4141 3.5297  0.3674  4.1474  0.8234  3.0320  0.6633  19.980  2.0606 17.120  1.9372 2.859261       2.828173  
1 1 1 -19 20 8  o 15.445  1.4724 2.3448  0.2988  3.2773  0.8330  1.8233  0.4659  17.598  2.3667 13.292  1.7523 4.305959       2.944814  
1 1 1 -19 20 9  f 23.005  1.8403 5.6919  0.5977  6.1883  1.2238  5.2179  1.1684  24.019  2.5476 21.991  2.6565 2.028368       3.680669  
1 1 1 -19 20 10 o 24.321  2.0197 6.5811  0.6909  7.6444  1.4523  5.6160  1.3180  26.272  2.7639 22.371  2.9458 3.900879       4.039395  
1 1 1 -19 20 11 o 10.285  1.9408 1.2224  0.2791  1.2793  0.6908  1.1838  0.4683  10.332  3.0989 10.239  2.3375 0.9324646E-01  3.881689  
1 1 1 -19 20 12 o 7.1783  1.5723 0.5756  0.1795  0.4533  0.3895  0.6801  0.3329  6.6028  2.3439 7.7539  2.0964 -1.151139      3.144614  
1 1 1 -19 20 13 o 11.252  1.6246 1.4380  0.2420  1.7545  0.5921  1.2191  0.4094  12.141  2.5226 10.364  2.0479 1.776347       3.249194  
1 1 1 -19 20 14 o 4.5976  1.9305 0.0000  0.0000  ?       ?       0.0987  0.3005  ?       ?      4.5976  1.9305 ?              ?         
1 1 1 -19 21 1  o 5.5619  1.4432 0.2596  0.1489  0.2949  0.2720  0.2167  0.3293  5.6265  1.9624 5.4973  2.1166 0.1292577      2.886304  
1 1 1 -19 21 2  o 10.576  1.3618 1.1432  0.1963  1.5053  0.4626  0.8762  0.3411  12.093  1.9126 9.0588  1.9390 3.033884       2.723537  
1 1 1 -19 21 3  o 21.837  1.5223 4.9429  0.4695  4.5830  0.9054  5.3304  0.9751  21.012  2.1545 22.662  2.1513 -1.649847      3.044684  
1 1 1 -19 21 4  o 23.368  1.4893 5.6669  0.4916  5.6557  0.9561  5.6787  1.0118  23.368  2.0457 23.367  2.1650 0.7762909E-03  2.978637  
1 1 1 -19 21 5  o 31.300  1.8425 10.453  0.8068  11.561  1.5632  9.2720  1.6672  33.188  2.3551 29.411  2.8343 3.776855       3.685076  
1 1 1 -19 21 6  o 20.610  1.3972 4.4426  0.4013  5.2531  0.7992  3.6253  0.8061  22.587  1.7692 18.632  2.1632 3.955507       2.794493  
1 1 1 -19 21 7  o 5.4888  1.3097 0.2681  0.1221  0.4694  0.2878  0.1198  0.2120  6.6627  2.0007 4.3150  1.6906 2.347673       2.619388  
1 1 1 -19 21 8  o 15.498  1.3944 2.4978  0.3010  2.5975  0.6758  2.4177  0.5428  15.715  2.1503 15.281  1.7759 0.4338017      2.788803  
1 1 1 -19 21 9  o 9.4188  1.7577 0.9250  0.2240  1.4596  0.6140  0.6179  0.3527  11.312  2.7392 7.5260  2.2035 3.785682       3.515499  
1 1 1 -19 21 10 o 6.4760  1.3082 0.3926  0.1212  0.8033  0.3470  0.1720  0.1864  8.5167  2.0573 4.4352  1.6166 4.081548       2.616439  
1 1 1 -19 21 11 o 7.3688  1.3629 0.5930  0.1529  0.3003  0.2910  0.9171  0.3223  5.5994  2.0223 9.1381  1.8278 -3.538652      2.725888  
1 1 1 -19 21 12 o 8.2278  1.4929 0.7744  0.1977  0.3147  0.4479  1.1377  0.3539  6.1494  2.4426 10.306  1.7170 -4.156847      2.985734  
1 1 1 -19 21 13 o 4.6349  1.7531 0.0000  0.0000  ?       ?       0.1909  0.2227  ?       ?      4.6349  1.7531 ?              ?         
1 1 1 -19 21 14 o 10.459  2.8621 0.0000  0.0000  ?       ?       1.5018  0.6159  ?       ?      10.459  2.8621 ?              ?         
1 1 1 -19 22 1  o 29.530  1.6480 9.1230  0.6839  8.6664  1.2686  9.6572  1.4840  28.806  2.2020 30.254  2.4525 -1.448029      3.295961  
1 1 1 -19 22 2  o 41.444  2.6491 19.409  1.5382  19.964  2.9012  18.782  3.2740  42.474  3.4152 40.414  4.0507 2.060688       5.298247  
1 1 1 -19 22 3  o 20.002  1.3775 4.0980  0.3857  4.7626  0.8665  3.5648  0.6952  21.422  2.0225 18.582  1.8707 2.839306       2.755020  
1 1 1 -19 22 4  o 11.183  1.2889 1.2083  0.1867  1.8994  0.5234  0.8250  0.2903  13.542  1.9326 8.8229  1.7060 4.719575       2.577851  
1 1 1 -19 22 5  o 13.903  1.2656 1.9840  0.2470  1.6571  0.4578  2.3672  0.5366  12.662  1.8076 15.144  1.7717 -2.481691      2.531110  
1 1 1 -19 22 6  o 19.650  1.5729 4.0808  0.4311  4.1710  0.7954  3.9741  0.9411  19.990  1.9895 19.310  2.4369 0.6793118      3.145825  
1 1 1 -19 22 7  o 13.803  1.4290 2.0569  0.2614  2.7042  0.5290  1.4247  0.5167  16.202  1.6326 11.404  2.3458 4.797492       2.858026  
1 1 1 -19 22 8  f 14.642  1.2382 2.2357  0.2562  2.2979  0.5066  2.1720  0.5181  14.864  1.7042 14.420  1.7966 0.4440584      2.476322  
1 1 1 -19 22 9  o 17.215  1.6097 3.2077  0.3918  3.2676  0.7842  3.1479  0.7831  17.388  2.2551 17.042  2.2977 0.3457584      3.219484  
1 1 1 -19 22 10 o 9.7519  1.8159 1.0626  0.2488  1.5887  0.6200  0.7100  0.4155  11.602  2.7167 7.9013  2.4102 3.701160       3.631763  
1 1 1 -19 22 11 o 12.060  2.1879 1.7866  0.3724  1.2323  0.6438  2.5474  0.8837  9.9298  2.9942 14.191  3.1911 -4.261224      4.375898  
1 1 1 -19 22 12 o 4.3375  1.2550 0.1107  0.1052  0.1796  0.3261  0.0779  0.1554  5.0922  2.0603 3.5827  1.4335 1.509485       2.509906  
1 1 1 -19 22 13 o 5.4718  2.1456 0.0000  0.0000  ?       ?       0.2729  0.3416  ?       ?      5.4718  2.1456 ?              ?         
1 1 1 -19 23 1  o 16.903  1.5551 3.1309  0.3420  3.9404  0.6509  2.2347  0.7206  19.561  1.6638 14.245  2.6279 5.315507       3.110298  
1 1 1 -19 23 2  o 10.219  1.4258 1.1232  0.1986  1.0391  0.3877  1.2115  0.4071  9.8087  2.0435 10.629  1.9888 -0.8207579     2.851506  
1 1 1 -19 23 3  o 5.5772  1.3240 0.2885  0.1270  0.4515  0.2740  0.1476  0.2368  6.5332  1.9500 4.6212  1.7915 1.911955       2.648070  
1 1 1 -19 23 4  o 7.6684  1.1758 0.6370  0.1283  0.8923  0.2486  0.3650  0.2649  9.3548  1.3287 5.9820  1.9403 3.372816       2.351626  
1 1 1 -19 23 5  o 10.332  1.4153 1.1138  0.1934  0.8851  0.3256  1.4483  0.4763  9.0821  1.8568 11.582  2.1364 -2.499902      2.830580  
1 1 1 -19 23 6  o 15.182  1.6240 2.4894  0.3217  2.5382  0.5509  2.4207  0.7736  15.640  1.7611 14.725  2.7292 0.9142952      3.248057  
1 1 1 -19 23 7  o 10.029  1.3056 1.0832  0.1790  0.8978  0.3674  1.2596  0.3492  9.0331  2.0758 11.024  1.5840 -1.990833      2.611132  
1 1 1 -19 23 8  o 13.969  1.5261 2.1322  0.2887  1.6281  0.5591  2.6704  0.5969  12.043  2.4064 15.895  1.8777 -3.852166      3.052282  
1 1 1 -19 23 9  o 5.7458  1.3184 0.3435  0.1247  0.2594  0.2549  0.4241  0.2441  5.2518  1.8931 6.2397  1.8353 -0.9878669     2.636702  
1 1 1 -19 23 10 o 10.036  1.8066 1.1546  0.2428  1.4318  0.6413  0.9857  0.3909  10.773  2.9083 9.2986  2.1441 1.474218       3.613239  
1 1 1 -19 23 11 o 11.680  1.8954 1.6685  0.3072  1.8080  0.6196  1.5313  0.6091  12.235  2.6092 11.125  2.7499 1.110205       3.790781  
1 1 1 -19 23 12 o 5.0062  1.7717 0.0000  0.0000  ?       ?       0.2563  0.2224  ?       ?      5.0062  1.7717 ?              ?         
1 1 1 -19 24 1  o 23.860  1.9718 6.2188  0.6612  6.4859  1.2683  5.9280  1.3811  24.535  2.5846 23.184  2.9786 1.350821       3.943635  
1 1 1 -19 24 2  o 17.414  1.5082 3.1963  0.3703  3.3149  0.7201  3.0708  0.7621  17.791  2.0239 17.038  2.2366 0.7526989      3.016330  
1 1 1 -19 24 3  o 16.670  1.5469 2.9266  0.3633  2.7292  0.6811  3.1522  0.7784  16.099  2.1155 17.241  2.2575 -1.142281      3.093760  
1 1 1 -19 24 4  o 5.1499  1.2540 0.2466  0.1106  0.3467  0.2463  0.1650  0.2007  5.8073  1.8696 4.4926  1.6719 1.314606       2.508082  
1 1 1 -19 24 5  o 7.8948  1.3573 0.6696  0.1530  0.4219  0.2802  0.9679  0.3373  6.3202  1.9896 9.4693  1.8467 -3.149118      2.714521  
1 1 1 -19 24 6  o 10.009  1.4358 1.0817  0.1998  0.8249  0.3777  1.3702  0.4243  8.6100  2.1881 11.407  1.8596 -2.797166      2.871553  
1 1 1 -19 24 7  o 6.4850  1.2404 0.4578  0.1164  0.4455  0.2447  0.4690  0.2221  6.4025  1.8227 6.5675  1.6829 -0.1649923     2.480851  
1 1 1 -19 24 8  o 19.041  2.3091 4.4034  0.6045  3.6874  1.1426  5.2077  1.2834  17.128  3.4567 20.954  3.0625 -3.826132      4.618151  
1 1 1 -19 24 9  o 8.2746  1.5827 0.7893  0.1910  0.8940  0.3798  0.6833  0.3842  8.8370  2.1633 7.7122  2.3106 1.124857       3.165302  
1 1 1 -19 24 10 o 4.5106  1.1426 0.1693  0.0856  0.3380  0.2421  0.0770  0.1324  5.6225  1.8548 3.3987  1.3348 2.223755       2.285180  
1 1 1 -19 24 11 o 6.7683  1.5282 0.5283  0.1611  0.5892  0.3864  0.4848  0.2761  7.0484  2.3436 6.4883  1.9619 0.5600781      3.056376  
1 1 1 -19 24 12 o 7.0755  2.4527 0.0000  0.0000  ?       ?       0.6245  0.4243  ?       ?      7.0755  2.4527 ?              ?         
1 1 1 -19 25 1  o 9.0044  1.4185 0.8897  0.1761  0.8509  0.3462  0.9298  0.3584  8.8012  2.0101 9.2077  2.0021 -0.4065104     2.837066  
1 1 1 -19 25 2  o 9.7070  1.3213 1.0106  0.1749  0.9823  0.3866  1.0340  0.3194  9.4359  2.1028 9.9782  1.6004 -0.5422916     2.642524  
1 1 1 -19 25 3  o 9.8337  1.3865 1.0361  0.1889  1.5101  0.4188  0.6465  0.3443  12.014  1.7428 7.6536  2.1568 4.360215       2.772931  
1 1 1 -19 25 4  o 5.7493  1.2747 0.3474  0.1153  0.3597  0.2286  0.3348  0.2325  5.8272  1.7898 5.6714  1.8155 0.1558728      2.549411  
1 1 1 -19 25 5  o 17.415  1.7834 3.3505  0.4383  3.1154  0.8352  3.6101  0.9224  16.798  2.4860 18.033  2.5576 -1.235031      3.566710  
1 1 1 -19 25 6  o 14.745  2.0745 2.5587  0.4137  2.9079  0.9201  2.2735  0.7515  15.571  3.0636 13.920  2.7979 1.650907       4.148969  
1 1 1 -19 25 7  o 19.599  2.0819 4.5655  0.5561  3.8683  1.1104  5.2650  1.1140  17.694  3.2601 21.504  2.5902 -3.810303      4.163815  
1 1 1 -19 25 8  o 9.3866  1.7171 1.0387  0.2311  0.9076  0.4665  1.1674  0.4580  8.7483  2.5254 10.025  2.3273 -1.276505      3.434181  
1 1 1 -19 25 9  o 6.7508  1.2281 0.5092  0.1179  0.5137  0.2286  0.5044  0.2437  6.7929  1.6878 6.7086  1.7846 0.8428860E-01  2.456287  
1 1 1 -19 25 10 o 5.6269  1.4555 0.3234  0.1512  0.2733  0.2888  0.3784  0.3173  5.3249  2.0007 5.9290  2.1145 -0.6040444     2.910971  
1 1 1 -19 25 11 o 8.9661  1.7653 1.0473  0.2463  0.6950  0.5493  1.3338  0.4466  7.4192  2.7648 10.513  2.1957 -3.093644      3.530659  
1 1 1 -19 26 1  o 10.334  1.6814 1.2201  0.2383  1.2592  0.4309  1.1718  0.5332  10.649  2.0981 10.019  2.6281 0.6300001      3.362845  
1 1 1 -19 26 2  o 5.4771  1.2765 0.3094  0.1145  0.3157  0.2376  0.3035  0.2211  5.5376  1.8375 5.4166  1.7726 0.1210141      2.553092  
1 1 1 -19 26 3  o 6.9547  1.3647 0.5297  0.1365  0.5042  0.2396  0.5636  0.3173  6.7803  1.7543 7.1291  2.0909 -0.3488622     2.729300  
1 1 1 -19 26 4  o 13.506  1.6867 1.9855  0.2921  1.7400  0.4677  2.3939  0.7780  12.778  1.8302 14.233  2.8336 -1.455067      3.373300  
1 1 1 -19 26 5  o 15.681  1.4528 2.6419  0.3188  2.2009  0.5743  3.1918  0.7164  14.252  2.0150 17.110  2.0934 -2.858577      2.905590  
1 1 1 -19 26 6  o 5.7191  1.2295 0.3093  0.1093  0.1162  0.1771  0.6206  0.2856  3.9953  1.5494 7.4429  1.9094 -3.447568      2.458924  
1 1 1 -19 26 7  o 6.6067  1.3934 0.4863  0.1431  0.3550  0.3426  0.5806  0.2459  5.9829  2.1909 7.2305  1.7224 -1.247630      2.786892  
1 1 1 -19 26 8  o 4.8270  1.3129 0.1945  0.1263  0.2183  0.2495  0.1701  0.2558  4.9367  1.8587 4.7173  1.8547 0.2194452      2.625729  
1 1 1 -19 26 9  o 8.1433  1.3017 0.7261  0.1409  1.0272  0.3611  0.5335  0.2310  9.4213  1.9794 6.8654  1.6912 2.555904       2.603467  
1 1 1 -19 26 10 o 5.7874  1.3694 0.3707  0.1287  0.4662  0.3050  0.3010  0.2228  6.3194  2.0819 5.2553  1.7793 1.064159       2.738708  
1 1 1 -19 27 1  o 7.4898  1.4813 0.6233  0.1543  0.6345  0.4223  0.6168  0.2431  7.4845  2.4500 7.4951  1.6657 -0.1064587E-01 2.962632  
1 1 1 -19 27 2  o 8.0707  1.4448 0.7321  0.1634  0.6812  0.2958  0.7949  0.3652  7.8011  1.9091 8.3404  2.1690 -0.5392265     2.889536  
1 1 1 -19 27 3  o 7.8674  1.2647 0.6784  0.1369  0.5415  0.2487  0.8460  0.3044  6.9850  1.7756 8.7497  1.8014 -1.764616      2.529390  
1 1 1 -19 27 4  o 8.9575  1.5561 0.9276  0.1966  1.0289  0.3781  0.8180  0.4094  9.5401  2.0411 8.3749  2.3495 1.165291       3.112236  
1 1 1 -19 27 5  f 7.1279  1.3513 0.5700  0.1395  0.6670  0.2925  0.4817  0.2666  7.6906  1.9084 6.5653  1.9136 1.125364       2.702556  
1 1 1 -19 27 6  o 4.9398  1.1215 0.2518  0.0886  0.1864  0.1601  0.3329  0.1984  4.3545  1.5068 5.5250  1.6615 -1.170545      2.242979  
1 1 1 -19 27 7  o 9.7006  1.7715 1.1512  0.2462  0.9095  0.4627  1.4260  0.5261  8.5853  2.5272 10.816  2.4831 -2.230643      3.542945  
1 1 1 -19 27 8  o 8.5420  1.5147 0.8601  0.1793  0.9353  0.4182  0.8038  0.3138  8.7475  2.3429 8.3364  1.9204 0.4111528      3.029411  
1 1 1 -19 27 9  o 7.1405  1.2596 0.5457  0.1302  1.0381  0.3350  0.2326  0.2130  9.4873  1.8309 4.7938  1.7302 4.693424       2.519128  
1 1 1 -19 28 1  o 6.8543  1.3118 0.5233  0.1288  0.6100  0.2903  0.4542  0.2315  7.3267  1.9471 6.3818  1.7583 0.9448800      2.623574  
1 1 1 -19 28 2  o 10.691  1.5558 1.3135  0.2259  1.2493  0.4166  1.3897  0.4935  10.487  2.0595 10.895  2.3324 -0.4073229     3.111551  
1 1 1 -19 28 3  o 7.2224  1.3146 0.5611  0.1254  0.4635  0.1964  0.7336  0.3468  6.4891  1.5350 7.9557  2.1345 -1.466604      2.629171  
1 1 1 -19 28 4  o 8.7253  1.4585 0.8557  0.1738  0.6458  0.2977  1.1500  0.4175  7.5043  1.9615 9.9463  2.1592 -2.442043      2.917082  
1 1 1 -19 28 5  o 5.7244  1.1709 0.2910  0.1094  0.7308  0.2865  0.0192  0.1771  8.0126  1.8277 3.4362  1.4641 4.576395       2.341794  
1 1 1 -19 28 6  o 5.3764  1.1666 0.2574  0.0999  0.6206  0.2729  0.0478  0.1575  7.3412  1.8565 3.4117  1.4131 3.929456       2.333110  
1 1 1 -19 28 7  o 6.3787  1.7619 0.4110  0.2088  0.3598  0.3156  0.5112  0.6168  5.8010  2.1048 6.9564  2.8260 -1.155309      3.523711  
1 1 1 -19 28 8  o 6.8065  1.7709 0.4393  0.1902  0.1022  0.2694  1.2480  0.6464  4.3758  1.8323 9.2372  3.0310 -4.861386      3.541800  
1 1 1 -19 29 1  o 12.736  3.1116 2.9880  0.7178  1.9889  1.3896  4.0554  1.4847  10.460  4.2443 15.011  4.5512 -4.551744      6.223190  
1 1 1 -19 29 2  o 11.701  3.1173 2.5848  0.6994  2.4236  1.2388  2.7937  1.6064  11.753  4.1793 11.649  4.6264 0.1038876      6.234584  
1 1 1 -19 29 3  o 8.9488  1.5946 0.9683  0.2083  0.6470  0.4054  1.3078  0.4283  7.3219  2.4004 10.576  2.0997 -3.253698      3.189125  
1 1 1 -19 29 4  o 6.0808  1.7469 0.3045  0.1675  0.1870  0.2209  0.6729  0.6929  4.5912  1.7432 7.5704  3.0278 -2.979120      3.493711  
1 1 1 -19 29 5  o 6.2127  1.6786 0.3541  0.1508  0.2184  0.2004  0.7668  0.6094  4.6803  1.6793 7.7452  2.9069 -3.064848      3.357111  
1 1 1 -19 29 6  o 6.6867  1.8346 0.4971  0.2580  0.6757  0.4662  0.2756  0.5778  7.2761  2.5661 6.0973  2.6226 1.178798       3.669219  
1 1 1 -19 30 1  o 9.1001  2.2008 1.2115  0.3381  0.9711  0.6120  1.5083  0.7554  8.2965  2.9388 9.9038  3.2767 -1.607243      4.401542  
1 1 1 -19 30 2  o 11.079  3.0026 2.5787  0.6849  3.3302  1.3856  1.8440  1.3545  12.607  4.4264 9.5499  4.0584 3.057428       6.005272  
1 1 1 -19 30 3  o 5.7018  1.5103 0.3376  0.1494  0.2632  0.2294  0.4765  0.4284  5.0026  1.7964 6.4011  2.4283 -1.398482      3.020529  
1 1 1 -18 0  1  o 74.340  1.8455 55.216  1.8940  52.024  3.3285  59.430  4.3946  71.915  2.3195 76.765  2.8711 -0.000000      0.000000  
1 1 1 -18 0  2  o 12.757  2.9212 2.0092  0.4383  2.3509  1.1678  1.8039  0.7016  13.249  4.8105 12.266  3.3154 0.000000       0.000000  
1 1 1 -18 0  3  o 8.7647  2.2686 1.0457  0.2781  0.7142  0.5713  1.3601  0.5418  6.9289  3.4412 10.601  2.9571 0.000000       0.000000  
1 1 1 -18 0  4  o 67.223  3.3692 46.468  3.1494  46.153  6.7182  46.745  5.9288  66.880  5.0807 67.565  4.4263 0.000000       0.000000  
1 1 1 -18 0  5  o 47.295  1.4568 22.879  0.9117  20.915  2.2102  24.258  1.5518  45.452  2.4462 49.138  1.5826 0.000000       0.000000  
1 1 1 -18 0  6  o 34.765  1.8101 12.423  0.8703  10.907  1.7918  13.854  1.6921  32.590  2.7882 36.941  2.3089 0.000000       0.000000  
1 1 1 -18 0  7  o 63.434  3.0103 40.704  2.6010  45.650  6.2223  37.151  4.4692  66.553  4.7225 60.314  3.7345 -0.000000      0.000000  
1 1 1 -18 0  8  o 16.089  3.8110 3.0092  1.0638  3.0092  1.0638  3.0092  1.0638  16.089  3.8110 16.089  3.8110 0.000000       0.000000  
1 1 1 -18 0  9  o 67.592  3.7537 46.770  5.0415  46.770  5.0415  46.770  5.0415  67.592  3.7537 67.592  3.7537 -0.000000      0.000000  
1 1 1 -18 0  10 o 18.768  3.2488 3.8266  1.1191  3.8266  1.1191  3.8266  1.1191  18.768  3.2488 18.768  3.2488 -0.000000      0.000000  
1 1 1 -18 0  11 o 10.585  2.9642 1.3652  0.5425  1.3652  0.5425  1.3652  0.5425  10.585  2.9642 10.585  2.9642 0.000000       0.000000  
1 1 1 -18 0  12 o 35.959  2.1807 13.179  1.5564  13.179  1.5564  13.179  1.5564  35.959  2.1807 35.959  2.1807 -0.000000      0.000000  
1 1 1 -18 0  13 o 16.027  2.2488 2.6780  0.7028  2.6780  0.7028  2.6780  0.7028  16.027  2.2488 16.027  2.2488 0.000000       0.000000  
1 1 1 -18 0  14 o 19.847  3.6166 4.4099  1.3011  4.4099  1.3011  4.4099  1.3011  19.847  3.6166 19.847  3.6166 -0.000000      0.000000  
1 1 1 -18 0  15 o 21.135  2.4435 4.7354  1.0094  4.7354  1.0094  4.7354  1.0094  21.135  2.4435 21.135  2.4435 0.000000       0.000000  
1 1 1 -18 0  16 o 5.1693  2.9691 0.3727  0.4810  0.3727  0.4810  0.3727  0.4810  5.1693  2.9691 5.1693  2.9691 0.000000       0.000000  
1 1 1 -18 0  17 o 5.3188  2.9033 0.4290  0.4328  0.4290  0.4328  0.4290  0.4328  5.3188  2.9033 5.3188  2.9033 0.000000       0.000000  
1 1 1 -18 0  18 o 14.848  1.8672 2.3003  0.5604  2.3003  0.5604  2.3003  0.5604  14.848  1.8672 14.848  1.8672 -0.000000      0.000000  
1 1 1 -18 0  19 o 13.880  3.3777 2.4437  0.8117  2.4437  0.8117  2.4437  0.8117  13.880  3.3777 13.880  3.3777 0.000000       0.000000  
1 1 1 -18 0  20 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -18 1  1  o 29.601  1.6297 8.8855  0.6539  8.3552  1.5366  9.2784  1.1384  28.797  2.6680 30.404  1.8721 -1.606974      3.259313  
1 1 1 -18 1  2  o 67.899  1.3029 46.193  1.1984  46.713  2.8931  45.825  2.0460  68.185  2.1215 67.613  1.5130 0.5723648      2.605770  
1 1 1 -18 1  3  o 72.808  1.6209 52.338  1.4701  56.759  4.2343  49.986  2.2520  75.013  2.8224 70.603  1.5948 4.409904       3.241789  
1 1 1 -18 1  4  o 52.719  1.3856 27.947  0.9031  27.817  2.5620  28.018  1.3947  52.560  2.4372 52.878  1.3188 -0.3180580     2.771151  
1 1 1 -18 1  5  o 42.385  1.0938 18.025  0.6553  17.239  1.3056  18.817  1.3155  41.454  1.5748 43.316  1.5185 -1.861557      2.187639  
1 1 1 -18 1  6  o 20.931  1.4474 4.3670  0.4155  4.6819  0.9901  4.1392  0.7158  21.561  2.2961 20.302  1.7629 1.258316       2.894795  
1 1 1 -18 1  7  o 45.923  1.5305 21.118  0.9848  22.682  2.1798  19.829  1.7964  47.446  2.2971 44.400  2.0230 3.046654       3.060922  
1 1 1 -18 1  8  o 12.813  2.9435 1.7322  0.7389  1.7322  0.7389  ?       ?       12.813  2.9435 ?       ?      ?              ?         
1 1 1 -18 1  9  o 6.3491  1.7777 0.1789  0.2390  -0.1526 0.6314  0.3808  0.3844  6.1152  2.6859 6.5830  2.3295 -0.4677901     3.555401  
1 1 1 -18 1  10 o 27.655  2.1082 7.7253  0.8144  6.8524  1.4561  8.8334  1.8483  25.934  2.8072 29.376  3.1459 -3.441635      4.216325  
1 1 1 -18 1  11 o 25.241  1.6230 6.4709  0.5725  6.4250  1.0500  6.5259  1.2591  25.178  2.0851 25.304  2.4879 -0.1256847     3.246081  
1 1 1 -18 1  12 o 14.125  1.7674 2.0317  0.3025  2.2375  0.8737  1.9227  0.4626  14.451  3.1119 13.798  1.6764 0.6526508      3.534723  
1 1 1 -18 1  13 o 32.175  1.8554 10.655  0.7951  10.849  1.9884  10.525  1.3248  32.227  3.0851 32.123  2.0620 0.1033096      3.710723  
1 1 1 -18 1  14 o 11.322  1.9156 1.3691  0.2897  1.3155  0.4777  1.4518  0.7360  11.124  2.2257 11.520  3.1184 -0.3957596     3.831199  
1 1 1 -18 1  15 o 11.318  2.1729 1.4149  0.3569  1.3564  0.7169  1.4729  0.7108  11.090  3.1084 11.547  3.0370 -0.4568615     4.345765  
1 1 1 -18 1  16 o 8.2411  2.0503 0.6130  0.3155  1.0263  0.6294  0.1977  0.6325  9.6663  2.9699 6.8158  2.8276 2.850580       4.100687  
1 1 1 -18 1  17 o 10.199  1.5627 1.1444  0.2224  1.3892  0.4173  0.8650  0.4762  11.562  1.8046 8.8357  2.5518 2.726098       3.125404  
1 1 1 -18 1  18 o 17.467  1.9125 3.4753  0.4581  2.8439  0.8569  4.2004  0.9842  15.570  2.8586 19.364  2.5414 -3.793568      3.824980  
1 1 1 -18 1  19 o 12.463  3.4569 2.1002  0.8913  2.1002  0.8913  ?       ?       12.463  3.4569 ?       ?      ?              ?         
1 1 1 -18 1  20 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -18 2  1  o 7.3894  1.7548 0.5143  0.2166  0.5180  0.4268  0.5105  0.4399  7.3865  2.4628 7.3923  2.5004 -0.5812645E-02 3.509663  
1 1 1 -18 2  2  o 36.706  2.2298 13.585  1.1122  13.819  2.6685  13.418  1.9069  36.915  3.6144 36.497  2.6124 0.4181442      4.459693  
1 1 1 -18 2  3  o 21.185  1.6531 4.5437  0.4872  4.2210  1.0580  4.8190  0.9032  20.469  2.5844 21.901  2.0620 -1.431362      3.306198  
1 1 1 -18 2  4  o 19.619  1.5670 3.8655  0.4342  3.6610  0.8335  4.0878  0.9062  19.080  2.1842 20.158  2.2476 -1.078176      3.134100  
1 1 1 -18 2  5  o 30.631  1.7429 9.4101  0.6985  9.6586  1.8195  9.2553  1.1336  30.908  2.9435 30.355  1.8673 0.5526943      3.485816  
1 1 1 -18 2  6  o 18.308  1.9999 3.5292  0.4857  2.6630  1.0197  4.3171  0.9275  15.910  3.3138 20.707  2.2397 -4.797063      3.999700  
1 1 1 -18 2  7  o 53.164  1.3643 28.309  1.0083  29.419  2.2843  27.431  1.8052  54.065  2.1126 52.262  1.7270 1.802425       2.728652  
1 1 1 -18 2  8  o 103.238 3.9381 110.777 5.5287  124.848 13.597  101.135 9.3172  107.897 6.3010 98.578  4.7258 9.318939       7.876284  
1 1 1 -18 2  9  o 52.353  2.8832 24.139  1.7404  42.700  6.3306  17.102  2.4002  63.717  4.9677 40.988  2.9279 22.72944       5.766377  
1 1 1 -18 2  10 o 21.687  1.6911 4.7533  0.5163  5.4772  1.0961  4.1087  0.9762  23.248  2.3575 20.127  2.4251 3.120470       3.382102  
1 1 1 -18 2  11 o 22.025  1.6505 4.9708  0.5066  4.4965  1.0794  5.3904  0.9548  20.988  2.5714 23.062  2.0700 -2.074394      3.301050  
1 1 1 -18 2  12 o 17.135  1.8511 2.8838  0.4263  3.7549  1.1159  2.3452  0.6899  19.093  2.9224 15.177  2.2728 3.915858       3.702160  
1 1 1 -18 2  13 o 16.079  1.7879 2.6892  0.3964  2.3206  0.7535  3.0986  0.8366  14.788  2.6432 17.369  2.4082 -2.581854      3.575700  
1 1 1 -18 2  14 o 32.870  2.1166 11.375  0.9792  11.112  1.8430  11.672  2.0890  32.555  2.8306 33.184  3.1475 -0.6290092     4.233125  
1 1 1 -18 2  15 o 24.392  1.7934 6.2698  0.6111  7.3629  1.2242  5.1804  1.2201  26.627  2.2988 22.157  2.7534 4.470051       3.586867  
1 1 1 -18 2  16 o 23.747  1.6079 5.9249  0.5262  5.8351  1.1989  5.9952  0.9379  23.439  2.5576 24.055  1.9494 -0.6158752     3.215797  
1 1 1 -18 2  17 o 28.912  2.3066 9.4457  0.9427  9.8773  1.9279  9.0327  1.8446  29.559  3.2611 28.265  3.2630 1.293951       4.613231  
1 1 1 -18 2  18 o 7.2353  1.8222 0.5477  0.2356  0.4894  0.4875  0.6022  0.4560  7.0311  2.6078 7.4395  2.5457 -0.4083400     3.644328  
1 1 1 -18 2  19 o 16.169  2.9599 0.0000  0.0000  ?       ?       3.2388  0.9215  ?       ?      16.169  2.9599 ?              ?         
1 1 1 -18 2  20 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -18 3  1  o 83.711  2.0227 70.710  2.3699  70.737  5.1676  70.686  4.3773  83.664  3.0883 83.758  2.6131 -0.9419250E-01 4.045464  
1 1 1 -18 3  2  o 67.301  1.4308 45.266  1.3508  48.727  2.9744  42.386  2.4747  69.629  2.1359 64.974  1.9044 4.654503       2.861569  
1 1 1 -18 3  3  o 53.015  1.5278 27.882  1.0681  30.017  2.7829  26.551  1.7334  54.586  2.5491 51.445  1.6847 3.140972       3.055555  
1 1 1 -18 3  4  o 42.991  1.1927 18.671  0.7022  17.665  1.6125  19.448  1.2439  41.936  1.9226 44.047  1.4121 -2.110432      2.385442  
1 1 1 -18 3  5  o 63.167  1.6224 39.706  1.4033  43.402  3.3756  37.077  2.4016  65.598  2.5729 60.737  1.9771 4.861389       3.244837  
1 1 1 -18 3  6  o 11.276  1.6507 1.3268  0.2521  1.3289  0.5555  1.3251  0.4617  11.257  2.5291 11.295  2.1219 -0.3740406E-01 3.301319  
1 1 1 -18 3  7  o 90.561  2.9525 82.219  3.3749  91.407  9.5574  77.204  5.2173  93.828  5.0930 87.293  2.9884 6.535767       5.905005  
1 1 1 -18 3  8  o 36.536  2.1161 13.426  0.9814  14.145  2.7126  13.018  1.5378  37.146  3.6512 35.926  2.1402 1.219719       4.232267  
1 1 1 -18 3  9  o 42.601  2.2044 18.929  0.9684  17.581  3.4042  19.465  1.3534  41.192  4.1320 44.009  1.5376 -2.816624      4.408848  
1 1 1 -18 3  10 o 20.261  2.7990 0.0000  0.0000  ?       ?       4.1849  1.1342  ?       ?      20.261  2.7990 ?              ?         
1 1 1 -18 3  11 o 32.504  1.5723 10.669  0.7166  11.591  1.5840  9.9078  1.3086  33.749  2.3468 31.258  2.0932 2.491014       3.144657  
1 1 1 -18 3  12 o 20.986  1.9259 4.5209  0.5715  4.4528  1.1421  4.5891  1.1440  20.824  2.7423 21.148  2.7047 -0.3238773     3.851713  
1 1 1 -18 3  13 o 37.502  1.6920 14.444  0.8965  14.966  1.7783  13.913  1.8080  38.212  2.3269 36.792  2.4571 1.420395       3.384017  
1 1 1 -18 3  14 o 7.6453  1.6735 0.6051  0.1988  0.5933  0.4235  0.6155  0.3748  7.6270  2.4511 7.6635  2.2792 -0.3650999E-01 3.347052  
1 1 1 -18 3  15 o 9.2266  1.6360 0.7391  0.2488  1.9241  0.6259  -0.0428 0.4130  13.397  2.4252 5.0561  2.1965 8.340931       3.272055  
1 1 1 -18 3  16 f 11.087  1.8625 1.2169  0.2816  0.5558  0.4387  2.4015  0.7861  7.4073  2.4971 14.767  2.7640 -7.359832      3.725004  
1 1 1 -18 3  17 o 15.631  1.4527 2.5441  0.3146  2.8494  0.7333  2.3147  0.5511  16.367  2.2403 14.894  1.8500 1.472868       2.905391  
1 1 1 -18 3  18 o 22.486  2.6548 0.0000  0.0000  ?       ?       5.7408  1.1939  ?       ?      22.486  2.6548 ?              ?         
1 1 1 -18 3  19 o 8.7544  2.5902 0.0000  0.0000  ?       ?       0.9289  0.4849  ?       ?      8.7544  2.5902 ?              ?         
1 1 1 -18 3  20 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -18 4  1  o 26.771  1.6582 7.4333  0.5659  6.3456  1.4478  8.1312  0.9290  25.070  2.8874 28.472  1.6314 -3.401112      3.316433  
1 1 1 -18 4  2  o 68.330  1.5076 47.039  1.4522  50.584  2.8740  43.419  2.9356  70.955  2.0252 65.705  2.2339 5.250748       3.015286  
1 1 1 -18 4  3  o 35.177  1.3727 12.457  0.6638  12.227  1.5286  12.633  1.1732  34.868  2.1920 35.486  1.6531 -0.6175270     2.745428  
1 1 1 -18 4  4  f 49.993  1.2743 25.133  0.8884  25.509  1.6290  24.682  1.9540  50.425  1.6153 49.561  1.9713 0.8633461      2.548577  
1 1 1 -18 4  5  o 39.160  1.3685 15.101  0.7420  18.311  1.7609  12.763  1.2822  42.671  2.0633 35.649  1.7984 7.021416       2.737092  
1 1 1 -18 4  6  o 60.138  1.9427 36.238  1.6309  39.939  3.6915  33.309  2.9216  62.821  2.9381 57.456  2.5424 5.364567       3.885435  
1 1 1 -18 4  7  o 33.495  1.6466 11.281  0.7450  11.497  1.8140  11.130  1.2643  33.720  2.6898 33.270  1.9001 0.4504547      3.293179  
1 1 1 -18 4  8  o 63.725  2.0200 41.203  1.8180  43.150  3.7855  39.404  3.4978  65.154  2.9050 62.295  2.8075 2.858917       4.039925  
1 1 1 -18 4  9  o 71.016  3.2054 52.546  3.2085  50.230  6.0604  55.153  6.8180  69.467  4.3621 72.565  4.6979 -3.097115      6.410745  
1 1 1 -18 4  10 o 9.2571  1.9095 0.6558  0.2320  1.8142  0.8269  0.2039  0.3226  13.044  3.1913 5.4698  2.0977 7.574497       3.818983  
1 1 1 -18 4  11 o 9.3346  1.8572 0.9096  0.2514  0.9423  0.5813  0.8846  0.4430  9.5173  2.8403 9.1520  2.3934 0.3652849      3.714301  
1 1 1 -18 4  12 o 6.4906  1.6780 0.2498  0.2140  -0.3300 0.6502  0.5342  0.3189  5.7998  2.6232 7.1815  2.0931 -1.381700      3.355903  
1 1 1 -18 4  13 o 9.6593  2.0475 0.9525  0.2929  1.2545  0.7159  0.7433  0.4957  10.829  3.1295 8.4901  2.6411 2.338438       4.095029  
1 1 1 -18 4  14 o 39.310  2.7219 16.988  1.4763  15.988  3.2794  17.807  2.6850  37.796  4.3383 40.824  3.2885 -3.028049      5.443798  
1 1 1 -18 4  15 o 24.090  1.7403 6.1575  0.5787  7.4789  1.1402  4.7953  1.1753  26.891  2.1200 21.288  2.7605 5.602150       3.480648  
1 1 1 -18 4  16 o 11.209  2.0704 1.4120  0.3363  1.1026  0.6653  1.7283  0.6800  9.9630  3.0519 12.454  2.7985 -2.491229      4.140779  
1 1 1 -18 4  17 o 9.8244  1.9051 1.0953  0.2720  1.1594  0.4910  1.0157  0.6100  10.184  2.4392 9.4651  2.9270 0.7186508      3.810116  
1 1 1 -18 4  18 o 5.6533  1.4688 0.2973  0.1533  0.2875  0.2843  0.3086  0.3328  5.5134  1.9979 5.7932  2.1535 -0.2797484     2.937508  
1 1 1 -18 4  19 o 8.3335  2.6594 0.0000  0.0000  ?       ?       0.8464  0.4992  ?       ?      8.3335  2.6594 ?              ?         
1 1 1 -18 4  20 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -18 5  1  o 51.069  1.5829 26.251  1.1424  27.177  2.2733  25.315  2.2964  51.982  2.1866 50.156  2.2892 1.826527       3.165730  
1 1 1 -18 5  2  o 42.334  1.1138 17.502  0.6288  20.434  1.6387  15.677  1.0204  45.115  1.8161 39.554  1.2899 5.560513       2.227567  
1 1 1 -18 5  3  o 23.014  1.4593 5.3206  0.4683  5.3639  1.0398  5.2850  0.8519  23.088  2.2518 22.940  1.8568 0.1475773      2.918649  
1 1 1 -18 5  4  o 47.002  1.8511 22.366  1.1432  21.928  2.9092  22.650  1.8833  46.534  3.1259 47.471  1.9837 -0.9373398     3.702189  
1 1 1 -18 5  5  o 85.754  2.1239 74.004  2.4158  76.602  6.1416  72.319  3.9823  86.786  3.5384 84.722  2.3502 2.063118       4.247757  
1 1 1 -18 5  6  o 38.159  1.1666 14.643  0.6277  15.361  1.2276  13.891  1.2847  39.125  1.5688 37.192  1.7271 1.932842       2.333240  
1 1 1 -18 5  7  o 24.571  1.6696 6.0616  0.5618  6.3044  1.3312  5.8843  0.9720  24.964  2.6663 24.178  2.0102 0.7861176      3.339140  
1 1 1 -18 5  8  o 29.104  1.6104 8.4733  0.6401  9.1287  1.5436  8.0091  1.0936  30.014  2.5715 28.194  1.9394 1.820673       3.220792  
1 1 1 -18 5  9  o 22.680  1.6136 5.1459  0.5070  5.6978  1.1817  4.7314  0.8878  23.709  2.4922 21.652  2.0502 2.056757       3.227124  
1 1 1 -18 5  10 o 25.846  1.4543 6.7679  0.5064  6.6898  1.2273  6.8227  0.8621  25.668  2.3908 26.024  1.6563 -0.3563328     2.908503  
1 1 1 -18 5  11 o 9.1901  1.4391 0.6462  0.1943  1.9681  0.6071  0.0241  0.2857  13.919  2.1808 4.4614  1.8783 9.457431       2.878134  
1 1 1 -18 5  12 o 41.253  2.2705 17.856  1.2798  18.945  2.2822  16.466  2.9137  42.947  2.6570 39.559  3.6827 3.387966       4.541094  
1 1 1 -18 5  13 o 20.507  1.7847 4.3626  0.4732  4.1654  1.2243  4.4867  0.7712  19.991  3.0621 21.023  1.8342 -1.031883      3.569462  
1 1 1 -18 5  14 o 7.3676  1.9570 0.3278  0.2959  -0.1162 0.5544  0.8360  0.6347  5.6971  2.5095 9.0380  3.0036 -3.340917      3.913948  
1 1 1 -18 5  15 o 15.718  1.8405 2.6345  0.3986  3.0152  0.8257  2.2792  0.7706  16.972  2.4325 14.464  2.7627 2.508260       3.680995  
1 1 1 -18 5  16 o 12.596  2.0341 1.7781  0.3422  1.5801  0.8829  1.9035  0.5588  11.692  3.5026 13.501  2.0695 -1.809221      4.068238  
1 1 1 -18 5  17 o 18.933  1.6222 3.8999  0.4115  3.5187  0.9663  4.1825  0.7166  17.861  2.7052 20.005  1.7911 -2.143852      3.244414  
1 1 1 -18 5  18 o 11.184  2.1190 1.4835  0.3453  0.9297  0.6024  2.2275  0.8092  8.8650  2.9260 13.504  3.0657 -4.638845      4.237908  
1 1 1 -18 5  19 o 7.6036  2.5116 0.0000  0.0000  ?       ?       0.6884  0.4438  ?       ?      7.6036  2.5116 ?              ?         
1 1 1 -18 6  1  o 50.549  1.4316 25.899  1.0000  27.600  1.8237  23.835  2.2138  52.436  1.7390 48.662  2.2747 3.773529       2.863280  
1 1 1 -18 6  2  o 28.729  1.3288 8.2856  0.5383  9.2879  1.1145  7.3493  1.0412  30.412  1.8324 27.046  1.9248 3.365261       2.657533  
1 1 1 -18 6  3  o 64.571  1.8570 41.023  1.4711  45.573  4.3666  38.712  2.2184  67.050  3.2562 62.091  1.7864 4.959064       3.714094  
1 1 1 -18 6  4  o 72.031  1.6416 52.147  1.6172  53.020  3.8187  51.506  2.8052  72.478  2.6344 71.584  1.9594 0.8942795      3.283139  
1 1 1 -18 6  5  o 94.602  2.8371 91.297  3.7264  93.285  8.4253  89.721  6.6815  95.303  4.4203 93.901  3.5577 1.401657       5.674182  
1 1 1 -18 6  6  o 43.201  1.5501 18.896  0.8573  18.393  2.2810  19.198  1.3735  42.666  2.6731 43.737  1.5702 -1.071274      3.100185  
1 1 1 -18 6  7  o 15.345  2.1026 2.4158  0.4259  2.5636  1.0555  2.3158  0.7141  15.546  3.4819 15.143  2.3579 0.4030209      4.205174  
1 1 1 -18 6  8  o 30.788  1.3098 9.4805  0.5667  11.027  1.2364  8.1719  1.0462  33.088  1.8683 28.488  1.8362 4.600601       2.619540  
1 1 1 -18 6  9  o 33.326  1.7652 11.205  0.7994  11.629  1.9296  10.906  1.3647  33.789  2.8554 32.864  2.0763 0.9258766      3.530455  
1 1 1 -18 6  10 o 11.340  1.7949 1.3526  0.2814  1.0584  0.5292  1.6867  0.6010  10.007  2.6153 12.673  2.4590 -2.666442      3.589764  
1 1 1 -18 6  11 o 35.851  1.5895 12.680  0.7159  14.548  2.0649  11.688  1.0959  37.663  2.7413 34.038  1.6098 3.624916       3.178995  
1 1 1 -18 6  12 o 17.721  1.6298 3.2153  0.3853  3.1803  0.9523  3.2390  0.6472  17.566  2.7106 17.875  1.8103 -0.3091545     3.259515  
1 1 1 -18 6  13 o 16.400  1.8765 2.7216  0.4260  2.2855  0.7359  3.3212  1.0117  14.907  2.4684 17.893  2.8269 -2.986176      3.752958  
1 1 1 -18 6  14 o 27.193  2.2856 7.8196  0.7850  8.2211  2.1648  7.5913  1.2315  27.291  3.9662 27.094  2.2727 0.1965046      4.571237  
1 1 1 -18 6  15 o 20.497  1.3665 4.3597  0.3867  4.0745  0.8610  4.5922  0.7020  19.803  2.1739 21.191  1.6565 -1.387732      2.733064  
1 1 1 -18 6  16 o 21.988  2.2733 5.5804  0.6455  4.0801  1.3920  6.8778  1.2036  18.508  3.8844 25.469  2.3630 -6.961153      4.546637  
1 1 1 -18 6  17 o 26.199  2.2093 7.7329  0.7906  8.7579  1.9146  7.0120  1.3467  27.212  3.5180 25.185  2.6737 2.027452       4.418684  
1 1 1 -18 6  18 o 9.8605  2.0112 1.1705  0.2945  1.0790  0.5486  1.2765  0.6356  9.5023  2.7373 10.219  2.9473 -0.7162523     4.022368  
1 1 1 -18 6  19 o 7.5698  2.8947 0.0000  0.0000  ?       ?       0.6666  0.6128  ?       ?      7.5698  2.8947 ?              ?         
1 1 1 -18 7  1  o 76.927  1.6913 59.624  1.8314  59.583  3.4691  59.670  3.8796  76.931  2.2547 76.923  2.5217 0.8331299E-02  3.382699  
1 1 1 -18 7  2  o 54.993  1.1835 30.242  0.9135  28.809  1.6839  31.941  1.9968  53.587  1.5712 56.400  1.7702 -2.812805      2.366943  
1 1 1 -18 7  3  o 49.819  1.1825 24.945  0.8316  23.541  1.6787  26.323  1.6481  48.421  1.7334 51.217  1.6089 -2.795868      2.365047  
1 1 1 -18 7  4  o 41.853  1.1110 17.593  0.6541  17.286  1.3824  17.869  1.2414  41.497  1.6657 42.209  1.4706 -0.7112465     2.221978  
1 1 1 -18 7  5  o 55.408  1.3093 30.765  1.0194  29.607  1.8925  32.117  2.2094  54.296  1.7428 56.520  1.9545 -2.223927      2.618669  
1 1 1 -18 7  6  o 69.308  7.3477 52.110  10.185  52.110  10.185  ?       ?       69.308  7.3477 ?       ?      ?              ?         
1 1 1 -18 7  7  o 24.709  1.6231 6.1084  0.5535  6.6391  1.2995  5.7146  0.9643  25.608  2.5372 23.811  2.0248 1.796562       3.246160  
1 1 1 -18 7  8  o 41.841  2.0864 17.618  1.1862  19.155  2.9025  16.555  2.0061  43.255  3.3551 40.426  2.4812 2.828636       4.172882  
1 1 1 -18 7  9  o 40.125  2.0852 16.703  0.9576  15.684  2.9609  17.190  1.4153  38.935  3.8024 41.316  1.7128 -2.381130      4.170383  
1 1 1 -18 7  10 o 65.536  3.1409 45.621  2.7914  44.755  6.6066  46.255  4.8338  64.377  5.1312 66.695  3.6238 -2.318459      6.281771  
1 1 1 -18 7  11 o 8.2778  1.6836 0.7144  0.2093  0.5952  0.4570  0.8152  0.3861  7.7711  2.5487 8.7845  2.2005 -1.013406      3.367166  
1 1 1 -18 7  12 o 24.581  1.8737 5.6681  0.5778  8.6144  1.7874  4.2608  0.8537  28.722  3.1115 20.439  2.0884 8.282984       3.747404  
1 1 1 -18 7  13 o 27.301  1.6298 7.6624  0.6188  7.5769  1.3756  7.7322  1.1247  27.085  2.5394 27.516  2.0437 -0.4304733     3.259624  
1 1 1 -18 7  14 o 23.692  1.3725 5.7898  0.4556  5.0690  0.9304  6.4814  0.8928  22.189  2.0966 25.194  1.7719 -3.005053      2.745015  
1 1 1 -18 7  15 o 9.9271  1.7656 0.9755  0.2294  1.6611  0.6640  0.6136  0.3504  12.270  2.7712 7.5842  2.1886 4.685733       3.531175  
1 1 1 -18 7  16 o 13.538  1.9657 2.0155  0.3602  2.5788  0.8223  1.5766  0.6408  15.219  2.8068 11.857  2.7529 3.362047       3.931479  
1 1 1 -18 7  17 f 13.701  1.8457 2.1753  0.3369  2.6695  0.6164  1.5794  0.7431  15.888  1.9399 11.514  3.1407 4.374052       3.691479  
1 1 1 -18 7  18 o 18.067  2.1376 3.9506  0.5218  5.0891  1.0895  2.9040  1.0016  21.078  2.5845 15.056  3.4055 6.022704       4.275136  
1 1 1 -18 7  19 o 10.416  3.5906 0.0000  0.0000  ?       ?       1.6322  0.9082  ?       ?      10.416  3.5906 ?              ?         
1 1 1 -18 8  1  o 53.200  1.3235 28.489  0.9926  27.127  2.0399  29.781  1.9333  51.946  1.9635 54.454  1.7752 -2.507965      2.646984  
1 1 1 -18 8  2  o 96.965  2.6395 95.863  3.6110  96.969  6.9791  94.676  7.4826  97.621  3.5746 96.310  3.8847 1.311005       5.279044  
1 1 1 -18 8  3  o 47.800  1.3503 22.815  0.8818  23.949  2.1095  22.000  1.5152  48.781  2.1622 46.819  1.6181 1.961517       2.700666  
1 1 1 -18 8  4  o 17.420  1.2850 3.0816  0.3111  3.4471  0.5901  2.6742  0.6580  18.533  1.5919 16.306  2.0177 2.227037       2.570068  
1 1 1 -18 8  5  o 32.408  1.3017 10.361  0.5770  9.2959  0.9770  11.897  1.4094  30.431  1.6053 34.385  2.0495 -3.953821      2.603326  
1 1 1 -18 8  6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -18 8  7  o 64.414  3.0204 43.674  2.4528  40.464  6.5364  45.602  3.9261  61.881  5.2815 66.947  2.9322 -5.066299      6.040850  
1 1 1 -18 8  8  o 9.3588  1.5196 0.9263  0.1973  0.7756  0.4160  1.0623  0.3754  8.6154  2.3498 10.102  1.9273 -1.486817      3.039104  
1 1 1 -18 8  9  f 58.334  2.1302 34.690  1.7084  35.823  3.9921  33.843  2.9863  58.988  3.3838 57.679  2.5887 1.309219       4.260464  
1 1 1 -18 8  10 o 12.765  1.7033 1.6536  0.2666  1.8346  0.7642  1.5566  0.4095  13.109  2.9813 12.422  1.6481 0.6863289      3.406545  
1 1 1 -18 8  11 o 19.966  2.0504 4.0480  0.5425  4.3893  1.3986  3.8317  0.8863  20.534  3.4055 19.397  2.2847 1.137545       4.100887  
1 1 1 -18 8  12 o 11.117  1.5433 1.2225  0.1903  1.4743  0.6502  1.1182  0.2691  11.700  2.8099 10.534  1.2772 1.166169       3.086523  
1 1 1 -18 8  13 o 43.866  5.3047 24.652  2.2830  25.987  8.0713  24.126  3.1835  40.104  10.069 47.628  3.3421 -7.523949      10.60930  
1 1 1 -18 8  14 o 7.9509  1.6340 0.6570  0.2052  0.9273  0.4013  0.3743  0.4197  9.2975  2.1914 6.6043  2.4242 2.693195       3.267906  
1 1 1 -18 8  15 o 8.4790  1.9479 0.7535  0.2692  0.6395  0.5386  0.8675  0.5382  7.9993  2.7644 8.9587  2.7449 -0.9593868     3.895723  
1 1 1 -18 8  16 o 20.153  1.5666 4.2583  0.4407  5.3990  0.9619  3.2939  0.8132  22.673  2.1212 17.633  2.3059 5.039804       3.133132  
1 1 1 -18 8  17 o 24.818  2.9114 7.7836  1.0149  8.6954  2.2254  7.0191  1.8658  25.914  4.2939 23.722  3.9328 2.192112       5.822701  
1 1 1 -18 8  18 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -18 8  19 o 8.0117  2.9494 0.0000  0.0000  ?       ?       0.8165  0.6217  ?       ?      8.0117  2.9494 ?              ?         
1 1 1 -18 9  1  o 57.668  1.3080 33.699  1.0293  31.518  2.3752  35.367  1.8166  55.964  2.1221 59.373  1.5298 -3.409260      2.616014  
1 1 1 -18 9  2  o 51.224  1.3879 26.321  0.9938  25.705  1.8139  27.067  2.1981  50.585  1.7929 51.863  2.1191 -1.277195      2.775832  
1 1 1 -18 9  3  o 59.223  1.1324 35.188  0.9464  35.577  1.9733  34.829  1.8186  59.530  1.6574 58.917  1.5434 0.6134071      2.264742  
1 1 1 -18 9  4  o 38.608  1.1221 14.936  0.6115  15.767  1.2823  14.178  1.1691  39.631  1.6178 37.586  1.5552 2.045017       2.244132  
1 1 1 -18 9  5  o 88.580  3.3485 81.154  4.1746  69.712  7.8954  93.990  8.8582  81.918  4.8191 95.241  4.6504 -13.32343      6.697034  
1 1 1 -18 9  6  o 10.364  1.7010 1.0802  0.3526  1.0802  0.3526  ?       ?       10.364  1.7010 ?       ?      ?              ?         
1 1 1 -18 9  7  o 17.706  2.0397 3.3634  0.4663  2.5794  1.0640  3.9750  0.8299  15.565  3.5027 19.847  2.0909 -4.281954      4.079322  
1 1 1 -18 9  8  o 16.181  1.7276 2.6691  0.3439  2.7936  0.9470  2.5982  0.5401  16.296  3.0189 16.067  1.6807 0.2296734      3.455182  
1 1 1 -18 9  9  o 51.619  2.5662 27.484  1.8156  28.712  4.2878  26.581  3.1489  52.362  4.0943 50.876  3.0947 1.486702       5.132319  
1 1 1 -18 9  10 o 45.344  3.3057 21.765  1.6329  22.767  5.4907  21.341  2.3240  44.985  6.1029 45.703  2.5425 -0.7185516     6.611359  
1 1 1 -18 9  11 o 32.278  2.1071 10.930  0.8686  10.088  2.2651  11.453  1.4088  30.991  3.6544 33.565  2.0986 -2.574158      4.214154  
1 1 1 -18 9  12 o 8.1675  1.8888 0.6560  0.2474  0.5407  0.6235  0.7319  0.4102  7.9993  2.9526 8.3356  2.3562 -0.3362851     3.777554  
1 1 1 -18 9  13 o 13.962  1.2859 1.8332  0.2335  2.7984  0.6737  1.3211  0.3574  16.517  2.0394 11.407  1.5667 5.109230       2.571716  
1 1 1 -18 9  14 o 26.763  1.8950 7.6390  0.7009  9.1097  1.3686  6.0951  1.4368  29.611  2.3109 23.914  3.0041 5.697159       3.790065  
1 1 1 -18 9  15 o 7.3323  1.7149 0.5384  0.2099  0.7078  0.4362  0.3812  0.4047  8.1296  2.4675 6.5350  2.3822 1.594512       3.429776  
1 1 1 -18 9  16 o 17.242  1.9492 3.2954  0.4515  4.3660  0.9454  2.3169  0.8641  20.269  2.3322 14.216  3.1239 6.053195       3.898459  
1 1 1 -18 9  17 o 23.623  3.5994 8.1318  1.1652  9.2710  2.4782  7.1209  2.1993  25.263  5.0835 21.982  5.0972 3.281038       7.198867  
1 1 1 -18 9  18 o 11.795  1.7430 1.6132  0.2539  1.6065  0.3918  1.6254  0.7213  12.306  1.5919 11.285  3.1014 1.021368       3.486085  
1 1 1 -18 9  19 o 11.622  4.2040 0.0000  0.0000  ?       ?       2.4311  1.2582  ?       ?      11.622  4.2040 ?              ?         
1 1 1 -18 10 1  o 61.200  1.2258 37.615  1.0558  37.481  1.9959  37.765  2.2414  61.100  1.6333 61.300  1.8282 -0.2000504     2.451570  
1 1 1 -18 10 2  o 56.805  1.5211 32.442  1.2203  34.553  2.5424  30.493  2.3465  58.576  2.1702 55.034  2.1319 3.542164       3.042138  
1 1 1 -18 10 3  o 17.943  1.3387 3.3291  0.3262  4.1136  0.6222  2.4644  0.6858  20.245  1.5366 15.640  2.1925 4.604626       2.677367  
1 1 1 -18 10 4  o 67.259  2.0492 46.313  1.8584  43.331  4.4076  48.487  3.2133  65.199  3.3801 69.318  2.3178 -4.118896      4.098434  
1 1 1 -18 10 5  o 25.266  1.1378 6.2386  0.3893  5.4131  0.6433  7.5040  0.9861  23.223  1.3851 27.308  1.8055 -4.084984      2.275648  
1 1 1 -18 10 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -18 10 7  f 14.861  1.5353 2.0930  0.2962  3.3325  0.8200  1.3918  0.4638  18.154  2.2584 11.568  2.0804 6.585717       3.070544  
1 1 1 -18 10 8  f 56.069  1.8348 31.930  1.3474  32.138  3.4752  31.799  2.2006  56.019  3.1018 56.120  1.9606 -0.1017685     3.669528  
1 1 1 -18 10 9  o 36.313  2.0897 13.027  0.9420  15.415  2.7889  11.809  1.4225  38.490  3.6230 34.136  2.0835 4.353867       4.179351  
1 1 1 -18 10 10 o 62.494  3.0464 41.755  2.5390  40.270  6.1850  42.790  4.3070  60.807  5.0858 64.181  3.3554 -3.373711      6.092900  
1 1 1 -18 10 11 o 8.2700  1.7270 0.6568  0.2162  1.1251  0.5389  0.3429  0.3611  10.261  2.6173 6.2792  2.2539 3.981469       3.454026  
1 1 1 -18 10 12 o 20.132  1.3278 4.1506  0.3720  5.1394  0.7629  3.2098  0.7259  22.521  1.6938 17.744  2.0454 4.776451       2.655648  
1 1 1 -18 10 13 o 37.787  2.2130 15.208  1.1802  16.024  2.3372  14.376  2.3841  38.901  3.0040 36.672  3.2506 2.229275       4.426079  
1 1 1 -18 10 14 f 21.450  1.6356 4.5081  0.4692  6.9951  1.2501  3.0136  0.7512  25.862  2.4168 17.038  2.2044 8.824284       3.271126  
1 1 1 -18 10 15 o 20.113  1.8925 4.3332  0.5374  4.7217  1.1013  3.9629  1.0494  21.021  2.6195 19.204  2.7322 1.817062       3.785053  
1 1 1 -18 10 16 o 10.935  1.6651 1.3013  0.2408  1.4504  0.5960  1.2002  0.4040  11.331  2.6706 10.540  1.9894 0.7915258      3.330176  
1 1 1 -18 10 17 o 19.283  2.1631 4.4730  0.5445  5.0397  0.9822  3.7678  1.2220  21.407  2.2942 17.160  3.6679 4.246698       4.326254  
1 1 1 -18 10 18 f 14.381  3.1030 0.0000  0.0000  ?       ?       2.6219  0.8671  ?       ?      14.381  3.1030 ?              ?         
1 1 1 -18 10 19 o 8.5916  2.4349 0.0000  0.0000  ?       ?       0.9291  0.4375  ?       ?      8.5916  2.4349 ?              ?         
1 1 1 -18 11 1  o 13.294  1.3757 1.7790  0.2585  1.7771  0.5086  1.7811  0.5259  13.288  1.9135 13.301  1.9769 -0.1212978E-01 2.751337  
1 1 1 -18 11 2  o 16.986  1.5496 2.9067  0.3719  3.0885  0.7671  2.7356  0.7219  17.501  2.1916 16.471  2.1913 1.030104       3.099213  
1 1 1 -18 11 3  o 7.7160  1.6444 0.6059  0.1942  0.5835  0.3860  0.6285  0.3908  7.5932  2.3243 7.8387  2.3268 -0.2455740     3.288856  
1 1 1 -18 11 4  o 49.746  1.5060 24.947  1.0485  24.750  1.9316  25.180  2.2934  49.567  1.9484 49.924  2.2969 -0.3568268     3.012009  
1 1 1 -18 11 5  o 32.399  1.5365 10.613  0.7004  10.332  1.4725  10.869  1.3358  31.969  2.3030 32.829  2.0345 -0.8595982     3.072981  
1 1 1 -18 11 6  o 18.256  1.4178 2.5185  0.2665  0.7919  0.3536  7.8047  1.0825  8.6867  2.0631 27.824  1.9452 -19.13758      2.835535  
1 1 1 -18 11 7  o 91.668  3.7725 88.945  4.8359  98.489  10.856  81.280  8.7203  95.692  5.6726 87.644  4.9748 8.047554       7.544999  
1 1 1 -18 11 8  o 18.038  1.7481 3.2126  0.4301  3.9923  1.0748  2.6923  0.7171  19.778  2.7172 16.298  2.2000 3.479174       3.496150  
1 1 1 -18 11 9  o 22.844  1.7543 5.2036  0.5476  6.1769  1.3500  4.5393  0.9214  24.548  2.7498 21.140  2.1791 3.408052       3.508543  
1 1 1 -18 11 10 o 26.356  1.2824 7.0460  0.4760  7.4796  0.9280  6.5894  0.9771  27.208  1.7054 25.504  1.9156 1.704599       2.564717  
1 1 1 -18 11 11 o 40.882  2.0802 17.094  1.1789  20.316  2.7758  14.715  2.0493  44.054  3.1504 37.710  2.7172 6.344662       4.160344  
1 1 1 -18 11 12 o 20.479  1.4027 4.2257  0.4011  5.2672  0.9068  3.3997  0.7192  22.708  1.9966 18.249  1.9706 4.459406       2.805344  
1 1 1 -18 11 13 o 15.449  1.4938 2.4113  0.3207  3.0740  0.7467  1.9123  0.5621  17.263  2.1626 13.635  2.0613 3.628069       2.987586  
1 1 1 -18 11 14 o 45.289  3.0300 23.630  1.9349  26.164  4.1096  21.375  3.6563  47.521  4.3240 43.058  4.2458 4.463390       6.060015  
1 1 1 -18 11 15 o 25.050  1.8882 6.8076  0.6603  7.6115  1.2790  5.9499  1.3648  26.770  2.3888 23.331  2.9249 3.439766       3.776477  
1 1 1 -18 11 16 o 21.734  3.3972 6.4506  1.0214  7.5470  2.0611  5.3733  2.0250  24.110  4.4408 19.358  5.1422 4.751965       6.794386  
1 1 1 -18 11 17 f 5.5153  1.6079 0.0944  0.2155  -0.1957 0.4393  0.3738  0.4231  4.6648  2.1249 6.3658  2.4138 -1.701045      3.215853  
1 1 1 -18 11 18 o 6.4526  2.2764 0.0000  0.0000  ?       ?       0.4536  0.3669  ?       ?      6.4526  2.2764 ?              ?         
1 1 1 -18 11 19 o 6.6311  2.5110 0.0000  0.0000  ?       ?       0.5196  0.4574  ?       ?      6.6311  2.5110 ?              ?         
1 1 1 -18 12 1  o 10.249  1.4062 1.0193  0.1936  1.6447  0.4992  0.6232  0.3161  12.776  1.9538 7.7218  2.0229 5.054577       2.812378  
1 1 1 -18 12 2  o 44.230  1.5231 19.911  0.9280  21.137  1.6783  18.394  2.0758  45.822  1.8313 42.638  2.4342 3.184280       3.046175  
1 1 1 -18 12 3  o 11.044  1.4323 1.2553  0.2178  1.1755  0.4509  1.3298  0.4214  10.596  2.2009 11.493  1.8334 -0.8967066     2.864517  
1 1 1 -18 12 4  o 66.530  2.2664 44.854  2.0482  47.397  4.9718  43.072  3.4831  67.910  3.6606 65.149  2.6732 2.761200       4.532738  
1 1 1 -18 12 5  o 50.061  1.6679 25.339  1.1793  24.653  2.2743  26.077  2.4493  49.372  2.3032 50.751  2.4130 -1.378815      3.335779  
1 1 1 -18 12 6  o 14.622  2.1582 2.1608  0.6311  2.1608  0.6311  ?       ?       14.622  2.1582 ?       ?      ?              ?         
1 1 1 -18 12 7  o 40.265  1.3582 16.497  0.7613  17.847  1.4269  14.953  1.6318  42.088  1.6952 38.443  2.1224 3.644917       2.716305  
1 1 1 -18 12 8  o 8.1635  1.6058 0.6969  0.1924  0.7437  0.3863  0.6505  0.3833  8.4115  2.2512 7.9156  2.2905 0.4959035      3.211559  
1 1 1 -18 12 9  o 16.715  1.3582 2.8293  0.3203  2.8300  0.6667  2.8287  0.6165  16.709  1.9952 16.721  1.8434 -0.1269150E-01 2.716420  
1 1 1 -18 12 10 o 41.039  1.8024 17.172  1.0222  18.217  2.3718  16.380  1.7964  42.011  2.8229 40.068  2.2417 1.943008       3.604746  
1 1 1 -18 12 11 o 16.390  1.8319 2.7804  0.3953  2.9644  0.9696  2.6537  0.6675  16.645  3.0241 16.135  2.0683 0.5098476      3.663774  
1 1 1 -18 12 12 o 23.141  1.8103 5.5429  0.5894  6.3917  1.2690  4.8067  1.1007  24.787  2.5598 21.495  2.5605 3.292208       3.620594  
1 1 1 -18 12 13 o 37.244  2.2960 14.648  1.1798  17.181  2.8149  12.820  2.0310  39.719  3.5434 34.769  2.9207 4.950512       4.592022  
1 1 1 -18 12 14 o 13.667  1.6077 1.9660  0.2583  2.0495  0.7600  1.9230  0.3912  13.591  2.8832 13.742  1.4234 -0.1506662     3.215414  
1 1 1 -18 12 15 o 27.395  2.2756 8.1391  0.8325  9.7527  2.1576  7.1254  1.3555  29.075  3.7104 25.715  2.6356 3.359838       4.551235  
1 1 1 -18 12 16 o 6.1195  1.5955 0.3421  0.1819  0.3331  0.3850  0.3502  0.3450  6.1502  2.3101 6.0888  2.2014 0.6139040E-01  3.191011  
1 1 1 -18 12 17 o 5.7159  1.4865 0.2971  0.1457  0.4366  0.4014  0.2177  0.2286  6.5466  2.3740 4.8853  1.7896 1.661305       2.972955  
1 1 1 -18 12 18 o 6.9160  2.5013 0.0000  0.0000  ?       ?       0.5464  0.4454  ?       ?      6.9160  2.5013 ?              ?         
1 1 1 -18 13 1  o 12.022  1.4725 1.3940  0.2330  2.0145  0.6258  1.0259  0.3713  14.121  2.2157 9.9231  1.9401 4.197622       2.945046  
1 1 1 -18 13 2  o 15.855  1.4849 2.5372  0.3330  2.5274  0.6673  2.5469  0.6645  15.824  2.1085 15.886  2.0915 -0.6207371E-01 2.969841  
1 1 1 -18 13 3  o 33.115  1.6434 11.067  0.7676  11.680  1.6240  10.518  1.4555  33.972  2.3902 32.258  2.2560 1.713650       3.286738  
1 1 1 -18 13 4  o 8.0089  1.4992 0.6507  0.1539  0.6484  0.4777  0.6518  0.2271  8.0913  2.6036 7.9264  1.4873 0.1648946      2.998421  
1 1 1 -18 13 5  o 23.005  1.3839 5.3293  0.4494  5.7941  0.9389  4.9026  0.8621  23.965  1.9589 22.045  1.9554 1.920202       2.767802  
1 1 1 -18 13 6  o 17.807  1.5417 2.5338  0.2984  0.8700  0.4067  7.1156  1.1200  9.0900  2.2470 26.524  2.1113 -17.43410      3.083304  
1 1 1 -18 13 7  o 48.780  2.5003 24.341  1.6235  26.468  4.1483  22.973  2.6673  50.186  4.1329 47.374  2.8152 2.812328       5.000599  
1 1 1 -18 13 8  o 33.533  1.5160 11.508  0.7081  14.040  1.4405  9.0600  1.3928  37.237  1.9343 29.828  2.3348 7.408382       3.031925  
1 1 1 -18 13 9  o 38.930  2.4523 15.449  1.1460  16.965  3.4741  14.702  1.7101  39.859  4.3580 38.002  2.2500 1.857304       4.904546  
1 1 1 -18 13 10 o 42.192  2.2268 18.578  1.2952  19.053  2.9907  18.215  2.2845  42.429  3.5244 41.954  2.7226 0.4744835      4.453530  
1 1 1 -18 13 11 o 38.895  2.8739 15.785  1.4329  18.903  4.0127  14.054  2.2287  41.129  4.8783 36.661  3.0395 4.467308       5.747711  
1 1 1 -18 13 12 o 33.840  2.0571 12.105  0.9436  11.953  2.2420  12.215  1.6293  33.358  3.3605 34.321  2.3735 -0.9633293     4.114234  
1 1 1 -18 13 13 o 18.227  1.4440 3.5022  0.3559  2.9337  0.7995  3.9583  0.6415  16.761  2.3849 19.693  1.6288 -2.932058      2.888005  
1 1 1 -18 13 14 o 15.227  1.4543 2.4145  0.3118  2.0982  0.6061  2.7496  0.6420  14.175  2.1379 16.279  1.9720 -2.103061      2.908516  
1 1 1 -18 13 15 o 11.304  1.8344 1.3538  0.2647  1.7784  0.7427  1.1186  0.4114  12.460  3.0098 10.148  2.0981 2.311316       3.668861  
1 1 1 -18 13 16 o 7.0554  1.6367 0.5195  0.1912  0.7364  0.4168  0.3358  0.3532  8.0874  2.4033 6.0234  2.2224 2.064056       3.273330  
1 1 1 -18 13 17 f 9.5889  1.8711 1.1027  0.2584  1.1653  0.5925  1.0543  0.4584  9.7156  2.8596 9.4621  2.4139 0.2535114      3.742200  
1 1 1 -18 13 18 o 13.951  4.8478 0.0000  0.0000  ?       ?       3.9822  1.6584  ?       ?      13.951  4.8478 ?              ?         
1 1 1 -18 14 1  o 18.904  1.3078 3.6043  0.3489  3.9144  0.7053  3.3006  0.6906  19.714  1.7888 18.094  1.9084 1.620504       2.615667  
1 1 1 -18 14 2  o 32.339  1.4307 10.555  0.6533  11.465  1.3331  9.6803  1.2811  33.713  1.9771 30.965  2.0686 2.747776       2.861426  
1 1 1 -18 14 3  o 26.770  1.2366 7.1710  0.4648  6.5564  0.8523  7.9082  1.0223  25.524  1.6696 28.015  1.8246 -2.490908      2.473205  
1 1 1 -18 14 4  o 42.503  1.6212 18.203  0.9700  20.162  2.0952  16.515  1.8062  44.609  2.3484 40.398  2.2356 4.211216       3.242325  
1 1 1 -18 14 5  o 39.994  1.7572 16.306  0.9721  16.717  1.7511  15.792  2.1851  40.642  2.1543 39.346  2.7768 1.296021       3.514460  
1 1 1 -18 14 6  o 36.389  1.9151 12.927  0.9417  8.4173  1.5556  19.843  2.3860  28.704  2.7097 44.073  2.7069 -15.36917      3.830138  
1 1 1 -18 14 7  o 19.074  1.5752 3.6087  0.4038  4.2006  1.0326  3.2287  0.6631  20.280  2.5459 17.867  1.8556 2.412535       3.150397  
1 1 1 -18 14 8  o 19.368  1.4692 3.5867  0.3806  5.6747  1.0043  2.3124  0.6130  23.637  2.1245 15.099  2.0298 8.538209       2.938307  
1 1 1 -18 14 9  o 15.669  1.6765 2.4569  0.3507  2.8134  0.9054  2.2315  0.5725  16.515  2.7410 14.823  1.9312 1.692453       3.353043  
1 1 1 -18 14 10 o 11.420  1.9842 1.3837  0.3068  1.4778  0.7639  1.3205  0.5128  11.694  3.1821 11.146  2.3712 0.5478687      3.968434  
1 1 1 -18 14 11 o 23.021  2.0003 5.4650  0.5917  5.9209  1.6085  5.1996  0.9360  23.528  3.4182 22.515  2.0787 1.013014       4.000670  
1 1 1 -18 14 12 o 22.095  2.1506 5.1325  0.6582  5.7335  1.5341  4.6809  1.1530  23.088  3.3223 21.103  2.7317 1.984993       4.301188  
1 1 1 -18 14 13 o 7.0344  1.6892 0.4688  0.1835  0.4373  0.5608  0.4841  0.2727  7.3090  2.7766 6.7597  1.9245 0.5493417      3.378378  
1 1 1 -18 14 14 o 9.3931  1.7464 0.9421  0.2232  1.1630  0.5812  0.8044  0.3624  10.189  2.7768 8.5974  2.1186 1.591421       3.492723  
1 1 1 -18 14 15 o 6.8550  1.6899 0.4703  0.2023  0.3982  0.4052  0.5422  0.4040  6.5270  2.3834 7.1830  2.3963 -0.6559744     3.379804  
1 1 1 -18 14 16 o 23.127  2.2989 6.4566  0.7481  7.0122  1.4871  5.8941  1.5054  24.364  3.0519 21.889  3.4388 2.475048       4.597728  
1 1 1 -18 14 17 f 5.1028  1.9699 0.0000  0.0000  ?       ?       0.2169  0.2856  ?       ?      5.1028  1.9699 ?              ?         
1 1 1 -18 14 18 o 4.4425  1.8804 0.0000  0.0000  ?       ?       0.0799  0.2888  ?       ?      4.4425  1.8804 ?              ?         
1 1 1 -18 15 1  o 31.940  1.3975 10.227  0.6266  11.483  1.3830  9.1873  1.1456  33.707  2.0515 30.173  1.8984 3.534170       2.795083  
1 1 1 -18 15 2  o 5.8402  1.4332 0.3004  0.1450  0.2037  0.2684  0.4140  0.3155  5.1723  1.9317 6.5080  2.1176 -1.335692      2.866311  
1 1 1 -18 15 3  o 29.658  1.3596 8.9463  0.5593  9.5293  1.0300  8.2536  1.2238  30.757  1.6743 28.559  2.1426 2.198448       2.719235  
1 1 1 -18 15 4  o 33.855  1.4467 11.546  0.6897  10.641  1.2875  12.590  1.4854  32.444  1.9841 35.266  2.1061 -2.822144      2.893492  
1 1 1 -18 15 5  o 7.2408  1.4449 0.4285  0.1709  1.0760  0.4357  0.0108  0.2811  10.104  2.2167 4.3775  1.8541 5.726680       2.889871  
1 1 1 -18 15 6  o 11.040  1.3529 1.2732  0.2025  1.5434  0.3991  0.9947  0.4113  12.371  1.6130 9.7099  2.1725 2.660719       2.705842  
1 1 1 -18 15 7  o 9.0721  1.6133 0.8735  0.2099  1.0781  0.4114  0.6603  0.4286  10.123  2.1020 8.0212  2.4480 2.101830       3.226632  
1 1 1 -18 15 8  f 10.674  1.7605 1.1781  0.2550  1.5343  0.6158  0.9264  0.4352  12.002  2.6370 9.3459  2.3331 2.656233       3.520979  
1 1 1 -18 15 9  o 30.014  1.8914 8.9199  0.7155  10.843  2.0821  7.9130  1.0901  32.147  3.2384 27.881  1.9550 4.265581       3.782787  
1 1 1 -18 15 10 o 40.912  2.0977 17.483  1.2132  16.801  2.4128  18.173  2.4400  40.084  3.0097 41.741  2.9228 -1.657196      4.195424  
1 1 1 -18 15 11 o 26.406  1.4173 7.1448  0.5279  7.9833  1.1015  6.3734  1.0136  27.902  1.9740 24.911  2.0344 2.990810       2.834687  
1 1 1 -18 15 12 o 28.974  2.0119 8.7526  0.7592  9.6106  2.0211  8.2364  1.2159  29.738  3.3982 28.211  2.1550 1.526472       4.023889  
1 1 1 -18 15 13 o 15.786  1.7996 2.5678  0.3515  3.1292  0.9995  2.2633  0.5422  16.755  3.0995 14.817  1.8296 1.938153       3.599158  
1 1 1 -18 15 14 o 14.174  2.1025 2.2905  0.3938  1.9793  0.9706  2.5029  0.6626  12.920  3.6152 15.428  2.1475 -2.507831      4.204916  
1 1 1 -18 15 15 o 20.083  1.6715 4.3438  0.4692  4.8655  1.0577  3.9279  0.8432  21.054  2.5120 19.112  2.2060 1.941799       3.343093  
1 1 1 -18 15 16 o 11.844  1.6215 1.5969  0.2616  1.6578  0.5234  1.5361  0.5230  12.103  2.2466 11.586  2.3388 0.5163689      3.243003  
1 1 1 -18 15 17 o 8.5414  2.4046 0.0000  0.0000  ?       ?       0.8827  0.4281  ?       ?      8.5414  2.4046 ?              ?         
1 1 1 -18 15 18 o 4.5050  1.6262 0.0000  0.0000  ?       ?       0.2033  0.1882  ?       ?      4.5050  1.6262 ?              ?         
1 1 1 -18 16 1  o 18.663  1.2863 3.4334  0.3257  3.0297  0.5418  4.0421  0.8170  17.343  1.5619 19.982  2.0443 -2.638371      2.572656  
1 1 1 -18 16 2  o 19.761  1.4603 3.9671  0.4045  4.1366  0.7637  3.7762  0.8599  20.232  1.8873 19.291  2.2289 0.9411736      2.920573  
1 1 1 -18 16 3  o 8.3521  1.4889 0.7368  0.1732  0.6525  0.4111  0.7982  0.2994  7.9665  2.3908 8.7376  1.7752 -0.7711358     2.977780  
1 1 1 -18 16 4  o 11.454  1.2720 1.3440  0.1959  1.3548  0.4503  1.3357  0.3466  11.393  2.0511 11.516  1.5051 -0.1223240     2.544097  
1 1 1 -18 16 5  o 18.668  1.3433 3.5263  0.3545  3.4968  0.6940  3.5572  0.7245  18.592  1.8663 18.744  1.9326 -0.1520252     2.686687  
1 1 1 -18 16 6  o 6.3982  1.3248 0.3526  0.1473  0.7636  0.3204  0.0030  0.2726  8.5176  1.9260 4.2788  1.8196 4.238738       2.649638  
1 1 1 -18 16 7  o 22.668  2.3856 0.0000  0.0000  ?       ?       5.2473  1.0815  ?       ?      22.668  2.3856 ?              ?         
1 1 1 -18 16 8  o 9.2485  1.5304 0.9066  0.2073  1.2489  0.3984  0.5353  0.4322  11.092  1.7958 7.4053  2.4785 3.686512       3.060745  
1 1 1 -18 16 9  o 22.590  1.4098 5.2542  0.4314  5.5757  0.7559  4.8268  1.0048  23.474  1.6101 21.705  2.3147 1.768709       2.819609  
1 1 1 -18 16 10 o 43.424  6.5404 26.769  2.8033  34.528  11.012  24.119  3.7606  40.002  12.450 46.845  4.0138 -6.842743      13.08075  
1 1 1 -18 16 11 o 19.159  2.0044 3.7993  0.4277  4.2760  1.3754  3.5843  0.6206  19.560  3.6516 18.757  1.6544 0.8035011      4.008834  
1 1 1 -18 16 12 o 19.960  1.8156 4.1678  0.4971  4.4920  1.1809  3.9321  0.8585  20.487  2.8819 19.433  2.2090 1.054367       3.631139  
1 1 1 -18 16 13 o 24.161  1.7357 6.1861  0.5917  6.7632  1.2477  5.6656  1.1253  25.219  2.4737 23.103  2.4354 2.115765       3.471417  
1 1 1 -18 16 14 o 15.095  1.6352 2.3438  0.3285  3.3901  0.8431  1.6760  0.5382  17.795  2.3690 12.394  2.2545 5.400929       3.270303  
1 1 1 -18 16 15 o 8.4938  1.6595 0.7689  0.1893  1.0807  0.5350  0.5981  0.2931  9.6314  2.6804 7.3562  1.9571 2.275186       3.318902  
1 1 1 -18 16 16 o 8.5811  1.7975 0.8717  0.2330  0.8019  0.4421  0.9496  0.4926  8.2555  2.4798 8.9066  2.6029 -0.6511240     3.595087  
1 1 1 -18 16 17 o 8.0269  2.6230 0.0000  0.0000  ?       ?       0.8078  0.4841  ?       ?      8.0269  2.6230 ?              ?         
1 1 1 -18 17 1  o 33.447  1.3982 11.396  0.6478  11.921  1.1805  10.758  1.4359  34.358  1.7179 32.536  2.2065 1.821449       2.796423  
1 1 1 -18 17 2  o 12.219  1.2712 1.5483  0.2102  1.7982  0.4078  1.2826  0.4337  13.358  1.5264 11.079  2.0331 2.278571       2.542353  
1 1 1 -18 17 3  o 6.9770  1.4046 0.4965  0.1437  0.6233  0.3281  0.3975  0.2558  7.7089  2.0797 6.2451  1.8884 1.463825       2.809169  
1 1 1 -18 17 4  o 12.049  1.1080 1.4552  0.1877  1.3176  0.3460  1.6184  0.4101  11.434  1.5129 12.665  1.6192 -1.230709      2.216045  
1 1 1 -18 17 5  o 60.072  2.8289 37.889  2.3503  39.991  5.4216  36.280  4.1489  61.173  4.4313 58.971  3.5177 2.202305       5.657834  
1 1 1 -18 17 6  f 7.8271  1.3191 0.6405  0.1419  0.6893  0.3244  0.6025  0.2522  8.0821  2.0121 7.5720  1.7062 0.5101743      2.638105  
1 1 1 -18 17 7  o 54.011  2.6011 30.934  1.9006  30.592  3.2507  31.415  4.5763  54.188  2.9995 53.834  4.2504 0.3548317      5.202158  
1 1 1 -18 17 8  f 47.225  2.2460 23.330  1.4821  28.791  3.1201  18.389  2.8231  52.626  2.9644 41.823  3.3750 10.80315       4.492004  
1 1 1 -18 17 9  f 15.392  2.0973 2.5606  0.4276  2.3508  1.0165  2.7130  0.7382  14.551  3.5249 16.233  2.2737 -1.681933      4.194574  
1 1 1 -18 17 10 o 30.872  2.0340 9.8781  0.8583  11.324  2.0937  8.8737  1.4546  32.551  3.2160 29.193  2.4913 3.358496       4.068063  
1 1 1 -18 17 11 o 25.028  1.5897 6.4817  0.5557  6.7891  1.2383  6.2315  1.0080  25.486  2.4293 24.570  2.0512 0.9159660      3.179452  
1 1 1 -18 17 12 o 25.170  1.7238 6.5233  0.5923  7.8333  1.4652  5.6343  0.9943  27.089  2.7045 23.252  2.1382 3.837656       3.447595  
1 1 1 -18 17 13 o 14.043  1.8073 1.9060  0.3022  3.1250  0.9834  1.3651  0.4363  16.631  3.0721 11.454  1.9047 5.176301       3.614652  
1 1 1 -18 17 14 o 6.1790  1.4756 0.3813  0.1488  0.4716  0.3582  0.3172  0.2546  6.7315  2.2564 5.6265  1.9021 1.104970       2.951159  
1 1 1 -18 17 15 o 9.4320  1.7051 0.9492  0.1962  1.2983  0.6379  0.7941  0.2834  10.335  2.9437 8.5290  1.7217 1.806082       3.410206  
1 1 1 -18 17 16 o 18.703  3.3593 5.8249  0.9185  6.7423  1.7374  4.7958  1.9489  21.570  4.1763 15.836  5.2630 5.734346       6.718692  
1 1 1 -18 17 17 o 8.0669  2.5178 0.0000  0.0000  ?       ?       0.8220  0.4500  ?       ?      8.0669  2.5178 ?              ?         
1 1 1 -18 18 1  o 18.885  1.5449 3.6146  0.4113  3.2389  0.7787  4.0352  0.8718  17.849  2.1814 19.922  2.1882 -2.072466      3.089728  
1 1 1 -18 18 2  o 36.918  1.7043 13.855  0.8853  14.810  1.9122  13.032  1.6485  38.066  2.5117 35.769  2.3044 2.297588       3.408682  
1 1 1 -18 18 3  o 38.296  1.5601 15.038  0.8190  15.833  1.4621  14.025  1.8622  39.553  1.8482 37.039  2.5139 2.514385       3.120206  
1 1 1 -18 18 4  o 38.019  1.8078 14.800  0.9717  14.898  1.9759  14.706  1.9119  38.130  2.5910 37.908  2.5217 0.2216911      3.615546  
1 1 1 -18 18 5  o 11.595  1.3819 1.3932  0.2195  1.2747  0.4569  1.5028  0.4223  11.006  2.1527 12.184  1.7332 -1.177971      2.763708  
1 1 1 -18 18 6  o 41.988  1.6301 18.070  0.9679  17.925  1.9223  18.217  1.9495  41.821  2.2982 42.154  2.3123 -0.3331413     3.260134  
1 1 1 -18 18 7  o 46.133  1.9376 22.026  1.2617  23.602  2.5272  20.456  2.5195  47.836  2.6415 44.431  2.8353 3.404564       3.875114  
1 1 1 -18 18 8  o 15.182  1.6786 1.7720  0.2713  0.8228  0.3555  4.8296  1.1450  8.7990  2.0551 21.565  2.6547 -12.76622      3.357225  
1 1 1 -18 18 9  o 4.8738  1.5430 -0.1392 0.2053  -0.2954 0.5475  -0.0455 0.3285  5.2512  2.3867 4.4964  1.9562 0.7547669      3.085995  
1 1 1 -18 18 10 o 5.5322  1.5001 0.1721  0.1725  0.4094  0.3662  -0.0393 0.3261  6.5702  2.2784 4.4941  1.9520 2.076108       3.000246  
1 1 1 -18 18 11 o 24.352  1.4421 6.1314  0.4954  6.7786  1.0391  5.5417  0.9469  25.581  2.0311 23.123  2.0476 2.457920       2.884125  
1 1 1 -18 18 12 o 8.8619  1.7446 0.8431  0.2362  0.4991  0.4472  1.2281  0.5006  7.1531  2.5143 10.571  2.4191 -3.417621      3.489106  
1 1 1 -18 18 13 o 9.5823  2.0585 1.0159  0.2925  1.1380  0.7323  0.9346  0.4870  10.010  3.2238 9.1544  2.5606 0.8558254      4.116980  
1 1 1 -18 18 14 o 18.646  1.7937 3.8093  0.4659  4.9118  1.0434  2.9199  0.8417  21.102  2.4722 16.190  2.5994 4.911751       3.587319  
1 1 1 -18 18 15 f 10.865  2.3134 1.4604  0.3597  1.9010  0.9728  1.2018  0.5708  11.780  3.7069 9.9498  2.7687 1.830626       4.626773  
1 1 1 -18 18 16 o 6.2424  2.1562 0.0000  0.0000  ?       ?       0.4327  0.3277  ?       ?      6.2424  2.1562 ?              ?         
1 1 1 -18 18 17 o 4.9394  1.8795 0.0000  0.0000  ?       ?       0.2370  0.2573  ?       ?      4.9394  1.8795 ?              ?         
1 1 1 -18 19 1  o 31.383  1.3939 10.010  0.6079  10.014  1.0984  10.005  1.3611  31.445  1.7465 31.322  2.1728 0.1231441      2.787702  
1 1 1 -18 19 2  o 10.121  1.1462 1.0549  0.1586  1.2702  0.3269  0.8520  0.3080  11.220  1.4567 9.0214  1.7701 2.198972       2.292384  
1 1 1 -18 19 3  o 28.257  1.4972 8.1157  0.5945  8.5428  1.2903  7.7509  1.1024  28.914  2.2312 27.600  1.9972 1.314108       2.994446  
1 1 1 -18 19 4  o 46.303  1.9744 22.249  1.2892  24.364  2.6001  20.169  2.5571  48.553  2.6775 44.052  2.9024 4.501293       3.948789  
1 1 1 -18 19 5  o 14.142  1.3032 1.8164  0.2352  1.1562  0.3511  3.1556  0.7121  10.686  1.6429 17.598  2.0234 -6.912018      2.606366  
1 1 1 -18 19 6  o 41.007  2.2419 17.596  1.2963  17.361  2.6969  17.813  2.4959  40.658  3.3166 41.356  3.0176 -0.6973495     4.483880  
1 1 1 -18 19 7  o 26.995  1.5612 7.4836  0.5959  7.4567  1.2029  7.5101  1.1809  26.938  2.2326 27.051  2.1828 -0.1122284     3.122388  
1 1 1 -18 19 8  o 8.8427  1.4280 0.8075  0.1933  1.3902  0.4096  0.2864  0.3662  11.675  1.7540 6.0104  2.2539 5.664576       2.855991  
1 1 1 -18 19 9  o 26.736  1.7195 7.3631  0.6377  8.1705  1.4784  6.7507  1.1214  27.913  2.6483 25.559  2.1938 2.354069       3.438931  
1 1 1 -18 19 10 o 7.8466  1.4425 0.6570  0.1651  0.8661  0.3396  0.4590  0.3215  9.0022  1.9414 6.6911  2.1341 2.311111       2.885053  
1 1 1 -18 19 11 o 12.361  1.7798 1.6575  0.3020  1.5519  0.6635  1.7458  0.5542  11.791  2.8426 12.932  2.1426 -1.141345      3.559646  
1 1 1 -18 19 12 o 12.511  1.6411 1.6180  0.2671  2.0680  0.7068  1.3445  0.4295  13.651  2.6844 11.371  1.8885 2.280746       3.282157  
1 1 1 -18 19 13 o 22.790  2.0671 5.7549  0.6081  6.3212  1.6279  5.4172  0.9707  23.079  3.5269 22.502  2.1569 0.5766182      4.134105  
1 1 1 -18 19 14 o 12.696  1.7127 1.7331  0.2789  2.5284  0.7581  1.2700  0.4414  14.750  2.6675 10.642  2.1489 4.107559       3.425396  
1 1 1 -18 19 15 o 10.526  1.9995 1.2747  0.2685  1.8063  0.8288  1.0199  0.3973  11.636  3.3686 9.4152  2.1552 2.221228       3.999067  
1 1 1 -18 19 16 o 10.933  2.9905 0.0000  0.0000  ?       ?       1.6084  0.6725  ?       ?      10.933  2.9905 ?              ?         
1 1 1 -18 20 1  o 26.534  1.5310 7.2027  0.5731  7.5512  1.1247  6.8407  1.1683  27.214  2.0664 25.854  2.2595 1.360348       3.061931  
1 1 1 -18 20 2  o 29.362  1.5553 8.7899  0.6440  7.8654  1.2257  9.8134  1.3569  27.736  2.2095 30.988  2.1894 -3.251108      3.110553  
1 1 1 -18 20 3  o 57.793  3.2423 36.602  2.6402  35.994  5.5028  37.163  5.0753  57.066  4.8214 58.520  4.3364 -1.454269      6.484641  
1 1 1 -18 20 4  o 23.880  1.2504 5.7357  0.4184  5.1662  0.7585  6.4363  0.9331  22.585  1.6793 25.175  1.8532 -2.589338      2.500858  
1 1 1 -18 20 5  o 14.506  1.2648 2.1412  0.2588  2.3105  0.5172  1.9715  0.5181  15.091  1.7135 13.922  1.8608 1.168801       2.529560  
1 1 1 -18 20 6  o 12.723  1.1608 1.6415  0.2084  1.8151  0.4352  1.4819  0.3999  13.369  1.6275 12.076  1.6556 1.292706       2.321625  
1 1 1 -18 20 7  o 23.168  1.2252 5.4936  0.3989  5.9434  0.7773  5.0194  0.8195  24.176  1.6076 22.159  1.8492 2.017712       2.450305  
1 1 1 -18 20 8  o 11.015  1.3700 1.2623  0.2055  1.2830  0.4563  1.2453  0.3740  10.978  2.1548 11.051  1.6924 -0.7211971E-01 2.739958  
1 1 1 -18 20 9  o 31.994  1.9225 10.674  0.8570  12.877  1.9768  8.9875  1.5130  34.781  2.8418 29.207  2.5902 5.573957       3.845087  
1 1 1 -18 20 10 o 36.474  2.9468 15.186  1.4867  17.810  3.5083  13.256  2.5800  38.705  4.5322 34.242  3.7673 4.462463       5.893502  
1 1 1 -18 20 11 o 17.443  1.4711 3.1867  0.3603  3.2089  0.7744  3.1673  0.6737  17.445  2.2195 17.441  1.9314 0.3635406E-02  2.942186  
1 1 1 -18 20 12 f 4.7370  1.3139 0.1500  0.1281  0.1425  0.2693  0.1568  0.2445  4.7768  1.8950 4.6973  1.8205 0.7944012E-01  2.627843  
1 1 1 -18 20 13 o 19.164  2.0328 4.1766  0.5394  4.3881  1.2312  4.0116  0.9600  19.320  3.1864 19.008  2.5251 0.3116970      4.065632  
1 1 1 -18 20 14 o 15.653  2.1192 2.9751  0.4398  2.9238  1.0445  3.0124  0.7597  14.907  3.5495 16.398  2.3163 -1.491096      4.238441  
1 1 1 -18 20 15 o 6.7576  1.6259 0.5096  0.1795  0.6494  0.4415  0.4139  0.3024  7.3939  2.5050 6.1214  2.0733 1.272555       3.251708  
1 1 1 -18 20 16 o 5.3676  1.9955 0.0000  0.0000  ?       ?       0.2981  0.2858  ?       ?      5.3676  1.9955 ?              ?         
1 1 1 -18 21 1  o 16.644  1.3998 2.8254  0.3293  2.9492  0.6731  2.7067  0.6448  17.001  1.9797 16.287  1.9796 0.7138615      2.799615  
1 1 1 -18 21 2  o 17.126  1.2740 2.9917  0.2992  2.9141  0.6908  3.0509  0.5277  16.888  2.0453 17.363  1.5196 -0.4745808     2.548029  
1 1 1 -18 21 3  o 21.620  1.2825 4.7088  0.3702  4.5087  0.6122  5.0150  0.9364  21.114  1.4499 22.127  2.1160 -1.013132      2.565083  
1 1 1 -18 21 4  o 18.900  1.1019 3.6205  0.2942  3.5348  0.5697  3.7120  0.6084  18.674  1.5255 19.125  1.5906 -0.4512463     2.203870  
1 1 1 -18 21 5  o 15.715  1.2173 2.5384  0.2649  2.7390  0.4892  2.3015  0.5778  16.435  1.4884 14.996  1.9266 1.439301       2.434543  
1 1 1 -18 21 6  o 38.652  1.9266 15.728  1.0464  17.723  2.0971  13.741  2.0886  41.224  2.5436 36.080  2.8945 5.144291       3.853287  
1 1 1 -18 21 7  o 17.723  1.4342 3.2238  0.3586  3.5702  0.7536  2.9095  0.6840  18.630  2.0226 16.815  2.0338 1.814604       2.868326  
1 1 1 -18 21 8  o 31.486  1.7545 10.400  0.7795  10.401  1.5030  10.399  1.6194  31.545  2.3823 31.427  2.5765 0.1179790      3.509061  
1 1 1 -18 21 9  o 6.4253  1.2724 0.4181  0.1245  0.6555  0.2798  0.2278  0.2243  7.8297  1.8197 5.0209  1.7791 2.808767       2.544872  
1 1 1 -18 21 10 o 13.947  1.8234 2.0426  0.3317  2.5298  0.8657  1.7400  0.5377  14.999  2.9919 12.895  2.0851 2.104558       3.646774  
1 1 1 -18 21 11 o 13.035  1.6130 1.8450  0.2788  1.7266  0.6469  1.9346  0.4898  12.418  2.6811 13.652  1.7940 -1.233976      3.225950  
1 1 1 -18 21 12 o 5.7945  1.5113 0.2887  0.1678  0.1572  0.3646  0.4009  0.3110  5.3413  2.1718 6.2477  2.1023 -0.9064150     3.022660  
1 1 1 -18 21 13 o 8.8467  1.3723 0.8292  0.1733  1.3786  0.4117  0.4298  0.2994  11.369  1.8106 6.3244  2.0627 5.044652       2.744613  
1 1 1 -18 21 14 o 16.942  2.0183 3.3784  0.4410  4.0151  1.1482  2.9813  0.7160  17.571  3.3881 16.313  2.1944 1.257986       4.036683  
1 1 1 -18 21 15 o 8.2916  2.7708 0.0000  0.0000  ?       ?       0.8857  0.5402  ?       ?      8.2916  2.7708 ?              ?         
1 1 1 -18 22 1  o 24.083  1.4900 6.0035  0.4917  6.2519  0.8739  5.6840  1.1241  24.756  1.7651 23.409  2.4010 1.346684       2.979944  
1 1 1 -18 22 2  o 25.249  1.2755 6.4863  0.4522  6.1820  0.8349  6.8459  0.9863  24.636  1.6945 25.863  1.9068 -1.226557      2.550915  
1 1 1 -18 22 3  o 22.238  1.1387 5.0452  0.3550  5.2716  0.6718  4.7915  0.7529  22.799  1.4732 21.677  1.7366 1.121944       2.277344  
1 1 1 -18 22 4  o 5.3238  1.2248 0.1976  0.1264  -0.1116 0.2473  0.5211  0.2586  3.6361  1.6324 7.0115  1.8264 -3.375407      2.449614  
1 1 1 -18 22 5  o 21.014  1.4938 4.6110  0.4339  5.2354  0.8195  3.9086  0.9219  22.629  1.8108 19.400  2.3762 3.229267       2.987522  
1 1 1 -18 22 6  o 37.358  2.2499 15.025  1.1734  15.443  2.1787  14.537  2.5429  38.175  2.8535 36.542  3.4794 1.633354       4.499887  
1 1 1 -18 22 7  o 21.816  1.7389 4.9273  0.5279  5.7312  1.2209  4.3150  0.9300  23.292  2.6209 20.341  2.2860 2.951107       3.477794  
1 1 1 -18 22 8  f 16.048  1.1735 2.7045  0.2522  3.0551  0.4471  2.2509  0.5786  17.348  1.2887 14.747  1.9616 2.601286       2.347080  
1 1 1 -18 22 9  o 13.948  1.3129 1.9889  0.2555  2.3410  0.5853  1.7163  0.4533  15.003  1.9505 12.893  1.7580 2.110116       2.625814  
1 1 1 -18 22 10 o 7.3015  1.3905 0.5771  0.1484  0.6729  0.2822  0.4708  0.3130  7.9067  1.8209 6.6963  2.1019 1.210418       2.780948  
1 1 1 -18 22 11 o 21.048  1.3722 4.6789  0.4084  4.7919  0.8299  4.5694  0.8040  21.293  1.9487 20.802  1.9324 0.4909992      2.744405  
1 1 1 -18 22 12 o 10.582  2.0339 1.3599  0.3133  1.0235  0.8340  1.5622  0.5018  9.3428  3.4185 11.821  2.2047 -2.477818      4.067790  
1 1 1 -18 22 13 o 9.2841  1.9407 0.9988  0.2429  1.1153  0.7964  0.9477  0.3496  9.3855  3.3496 9.1827  1.9609 0.2028904      3.881381  
1 1 1 -18 22 14 o 7.6995  1.9031 0.7163  0.2571  0.6092  0.6076  0.7949  0.4456  7.3554  2.8660 8.0435  2.5045 -0.6881032     3.806105  
1 1 1 -18 22 15 o 10.436  3.8722 0.0000  0.0000  ?       ?       1.9698  1.0751  ?       ?      10.436  3.8722 ?              ?         
1 1 1 -18 23 1  o 22.373  1.5143 5.1775  0.4750  5.3322  0.8938  5.0019  1.0136  22.787  1.9611 21.959  2.3080 0.8276539      3.028652  
1 1 1 -18 23 2  o 20.016  1.6437 4.1258  0.4416  3.9827  0.7391  4.3381  1.0973  19.716  1.8744 20.316  2.7006 -0.6002102     3.287362  
1 1 1 -18 23 3  o 18.105  1.3081 3.3579  0.3348  3.3600  0.6823  3.3559  0.6572  18.103  1.8845 18.108  1.8148 -0.5020142E-02 2.616293  
1 1 1 -18 23 4  o 21.903  1.4529 4.9582  0.4423  5.0541  0.8060  4.8416  0.9802  22.211  1.8145 21.594  2.2696 0.6170292      2.905785  
1 1 1 -18 23 5  o 15.729  1.2393 2.5069  0.2716  3.2351  0.6079  1.9188  0.4910  17.781  1.7095 13.678  1.7948 4.102856       2.478647  
1 1 1 -18 23 6  o 24.720  1.6482 6.4154  0.5735  6.8724  1.1232  5.9385  1.1719  25.689  2.1861 23.751  2.4671 1.937922       3.296342  
1 1 1 -18 23 7  o 6.4514  1.3654 0.4312  0.1396  0.5625  0.2567  0.2746  0.3061  7.2526  1.7803 5.6503  2.0706 1.602330       2.730755  
1 1 1 -18 23 8  o 17.399  1.4105 3.1557  0.3471  3.2145  0.7001  3.0979  0.6882  17.561  1.9934 17.238  1.9962 0.3225670      2.821061  
1 1 1 -18 23 9  o 14.901  1.4854 2.3072  0.3020  2.4958  0.7284  2.1737  0.5159  15.316  2.3779 14.486  1.7808 0.8301315      2.970783  
1 1 1 -18 23 10 o 17.498  1.5394 3.2742  0.3804  3.4935  0.7687  3.0592  0.7533  18.106  2.1228 16.889  2.2300 1.216539       3.078820  
1 1 1 -18 23 11 o 6.6726  1.7791 0.3858  0.1968  0.6488  0.6186  0.2631  0.2887  7.9212  2.9376 5.4241  2.0077 2.497066       3.558123  
1 1 1 -18 23 12 o 15.125  1.6358 2.5558  0.3494  2.7327  0.7060  2.3824  0.6917  15.686  2.2503 14.564  2.3748 1.122048       3.271622  
1 1 1 -18 23 13 o 10.301  1.8900 1.2680  0.2661  1.5956  0.6754  1.0550  0.4392  11.166  2.9715 9.4365  2.3365 1.729786       3.780072  
1 1 1 -18 23 14 o 12.943  2.9627 0.0000  0.0000  ?       ?       2.2207  0.7507  ?       ?      12.943  2.9627 ?              ?         
1 1 1 -18 24 1  o 14.242  1.2955 2.0857  0.2607  1.9511  0.5152  2.2235  0.5276  13.769  1.8708 14.716  1.7928 -0.9465389     2.591086  
1 1 1 -18 24 2  f 14.264  1.1831 2.0048  0.2307  2.8002  0.5743  1.4710  0.3855  16.527  1.7375 12.000  1.6062 4.527192       2.366156  
1 1 1 -18 24 3  o 11.630  1.3726 1.4152  0.2210  1.3583  0.4425  1.4719  0.4415  11.300  2.0321 11.960  1.8457 -0.6604939     2.745166  
1 1 1 -18 24 4  o 11.726  1.1736 1.4059  0.1938  1.4573  0.4129  1.3605  0.3654  11.915  1.7328 11.537  1.5834 0.3780861      2.347299  
1 1 1 -18 24 5  o 15.575  1.3362 2.5088  0.2911  2.5504  0.5407  2.4601  0.6308  15.759  1.7155 15.391  2.0491 0.3676434      2.672451  
1 1 1 -18 24 6  o 4.6841  1.3280 0.1180  0.1332  0.1460  0.2863  0.0938  0.2489  4.9247  1.9540 4.4435  1.7991 0.4811597      2.656088  
1 1 1 -18 24 7  o 20.709  1.8194 4.6091  0.5307  4.4109  1.0962  4.7952  1.0288  20.197  2.7138 21.220  2.4240 -1.023233      3.638729  
1 1 1 -18 24 8  o 7.2345  1.5253 0.5609  0.1680  0.5209  0.3325  0.6018  0.3395  7.0048  2.1600 7.4643  2.1544 -0.4594440     3.050681  
1 1 1 -18 24 9  o 20.596  2.1324 4.8969  0.5793  4.2489  1.2888  5.4259  1.0523  18.780  3.5603 22.412  2.3477 -3.631351      4.264729  
1 1 1 -18 24 10 o 5.3850  1.3652 0.2643  0.1349  0.1623  0.2940  0.3508  0.2492  4.9732  1.9780 5.7967  1.8821 -0.8235712     2.730306  
1 1 1 -18 24 11 o 8.3223  1.7432 0.7851  0.2156  1.0091  0.5080  0.6199  0.3744  9.2346  2.6258 7.4100  2.2935 1.824655       3.486392  
1 1 1 -18 24 12 o 7.9467  1.7098 0.7352  0.2060  0.6812  0.5270  0.7699  0.3383  7.6952  2.7269 8.1981  2.0632 -0.5029216     3.419517  
1 1 1 -18 24 13 o 4.7830  1.3748 0.1535  0.1439  0.1172  0.3364  0.1807  0.2514  4.8593  2.0416 4.7067  1.8417 0.1525927      2.749505  
1 1 1 -18 25 1  o 13.377  1.2860 1.8583  0.2400  1.4841  0.4723  2.2447  0.4878  11.962  1.9742 14.792  1.6487 -2.829412      2.572087  
1 1 1 -18 25 2  o 27.963  2.2382 8.5656  0.8850  8.5740  1.7546  8.5571  1.7857  28.002  3.1330 27.925  3.1974 0.7717323E-01  4.476481  
1 1 1 -18 25 3  o 15.038  1.5468 2.3130  0.3211  1.9264  0.5499  2.8555  0.7716  13.612  2.0197 16.464  2.3434 -2.852404      3.093664  
1 1 1 -18 25 4  o 5.2281  1.2938 0.2470  0.1190  0.3411  0.2539  0.1641  0.2239  5.8167  1.8998 4.6394  1.7569 1.177293       2.587666  
1 1 1 -18 25 5  o 7.0638  1.3882 0.5093  0.1480  0.8186  0.3420  0.2733  0.2609  8.6962  2.0061 5.4313  1.9195 3.264870       2.776438  
1 1 1 -18 25 6  o 11.294  1.4000 1.3370  0.2178  1.1649  0.3963  1.5469  0.4834  10.416  1.9742 12.172  1.9856 -1.756156      2.800013  
1 1 1 -18 25 7  o 16.562  1.5890 2.9242  0.3697  2.5670  0.7419  3.2789  0.7367  15.484  2.3957 17.640  2.0882 -2.156401      3.178091  
1 1 1 -18 25 8  o 11.230  1.6125 1.3971  0.2451  1.4160  0.5372  1.3812  0.4509  11.216  2.4618 11.244  2.0833 -0.2797222E-01 3.224967  
1 1 1 -18 25 9  o 5.4227  1.3913 0.2564  0.1373  0.4075  0.3157  0.1401  0.2428  6.2713  2.1183 4.5741  1.8044 1.697199       2.782604  
1 1 1 -18 25 10 o 7.2658  1.4549 0.5913  0.1568  0.6549  0.3166  0.5289  0.3105  7.6329  2.0357 6.8988  2.0792 0.7341328      2.909868  
1 1 1 -18 25 11 o 7.5975  1.4717 0.6631  0.1670  0.8116  0.3144  0.4951  0.3560  8.4993  1.8983 6.6958  2.2495 1.803500       2.943401  
1 1 1 -18 25 12 f 15.673  3.3898 4.5974  0.8250  4.6251  1.5543  4.5661  1.7581  16.296  4.5799 15.050  4.9987 1.245745       6.779553  
1 1 1 -18 25 13 o 10.919  1.5321 0.0000  0.0000  ?       ?       1.2986  0.3346  ?       ?      10.919  1.5321 ?              ?         
1 1 1 -18 26 1  o 21.990  1.7862 5.1815  0.5549  5.2661  1.0895  5.0937  1.1309  22.215  2.4521 21.765  2.5980 0.4504871      3.572451  
1 1 1 -18 26 2  o 16.363  1.2219 2.6984  0.2697  2.3881  0.4448  3.1763  0.6850  15.274  1.4562 17.451  1.9627 -2.177503      2.443861  
1 1 1 -18 26 3  o 22.063  1.9498 5.3099  0.5953  4.9639  1.3088  5.5986  1.0920  21.180  3.0896 22.947  2.3793 -1.767645      3.899595  
1 1 1 -18 26 4  o 24.528  2.3248 6.7535  0.8033  6.8469  1.5427  6.6520  1.6759  24.850  3.1040 24.206  3.4617 0.6439152      4.649588  
1 1 1 -18 26 5  o 18.286  1.7063 3.5418  0.4365  2.8844  0.7909  4.3518  0.9744  16.414  2.4090 20.158  2.4170 -3.743120      3.412543  
1 1 1 -18 26 6  o 11.865  1.3926 1.5112  0.2244  1.4229  0.4863  1.5869  0.4168  11.379  2.2158 12.351  1.6875 -0.9722586     2.785211  
1 1 1 -18 26 7  o 16.872  1.6629 3.0905  0.3967  2.9979  0.7784  3.1867  0.8088  16.620  2.3418 17.124  2.3616 -0.5037231     3.325838  
1 1 1 -18 26 8  o 16.383  2.5296 3.3243  0.5485  3.0163  0.9192  3.7801  1.3598  15.962  2.9899 16.803  4.0811 -0.8416872     5.059145  
1 1 1 -18 26 9  o 5.3392  1.3508 0.2731  0.1297  0.2265  0.2551  0.3213  0.2640  5.0593  1.8844 5.6192  1.9359 -0.5598631     2.701618  
1 1 1 -18 26 10 o 6.6278  1.5077 0.4788  0.1601  0.3570  0.2897  0.6294  0.3579  5.8508  2.0269 7.4049  2.2326 -1.554130      3.015416  
1 1 1 -18 26 11 o 9.2227  1.3922 0.9384  0.1704  1.3219  0.4303  0.6870  0.2820  10.686  2.0877 7.7594  1.8424 2.926496       2.784365  
1 1 1 -18 26 12 o 7.2795  1.1773 0.5894  0.1124  0.6553  0.2918  0.5481  0.1829  7.4753  1.9364 7.0837  1.3395 0.3915339      2.354563  
1 1 1 -18 27 1  o 17.577  1.4961 3.2748  0.3636  3.2438  0.6482  3.3144  0.8279  17.606  1.8408 17.548  2.3590 0.5794334E-01  2.992203  
1 1 1 -18 27 2  o 17.908  1.3828 3.3686  0.3489  2.9461  0.6672  3.8316  0.7313  16.714  1.9960 19.101  1.9143 -2.386803      2.765599  
1 1 1 -18 27 3  o 14.894  1.6302 2.2977  0.3291  1.8435  0.5402  3.0059  0.8422  13.192  2.0476 16.597  2.5373 -3.405502      3.260491  
1 1 1 -18 27 4  o 6.1331  1.3063 0.2978  0.1269  0.0128  0.1956  0.8247  0.3616  3.6293  1.5423 8.6369  2.1087 -5.007583      2.612526  
1 1 1 -18 27 5  o 11.458  1.3918 1.4109  0.2203  1.5224  0.4426  1.3005  0.4386  12.026  1.8404 10.890  2.0884 1.135799       2.783663  
1 1 1 -18 27 6  o 5.4466  1.3123 0.2929  0.1228  0.2197  0.2628  0.3572  0.2306  5.0921  1.9093 5.8012  1.8009 -0.7090797     2.624670  
1 1 1 -18 27 7  o 11.996  1.4471 1.4880  0.2290  0.9487  0.3704  2.3622  0.6003  9.2065  2.0628 14.786  2.0300 -5.579089      2.894191  
1 1 1 -18 27 8  o 8.7055  1.5109 0.8632  0.1853  0.7536  0.3668  0.9751  0.3744  8.1158  2.2034 9.2952  2.0679 -1.179395      3.021821  
1 1 1 -18 27 9  o 12.489  1.7769 1.8376  0.3024  1.9830  0.6336  1.7047  0.5785  12.957  2.5355 12.021  2.4901 0.9361725      3.553766  
1 1 1 -18 27 10 o 11.422  1.3758 1.4815  0.2140  1.2235  0.4323  1.7345  0.4238  10.202  2.1820 12.642  1.6762 -2.439654      2.751522  
1 1 1 -18 27 11 o 6.4850  1.0427 0.4685  0.0947  0.3754  0.2115  0.5440  0.1716  5.7689  1.7115 7.2011  1.1915 -1.432220      2.085374  
1 1 1 -18 28 1  o 8.1477  1.3258 0.7379  0.1502  0.5895  0.3235  0.8664  0.2802  7.3062  2.1013 8.9892  1.6174 -1.683023      2.651691  
1 1 1 -18 28 2  o 14.906  2.0202 2.5175  0.3899  2.7795  1.0048  2.3514  0.6370  15.045  3.4164 14.767  2.1570 0.2780886      4.040363  
1 1 1 -18 28 3  o 6.7499  1.1836 0.4952  0.1119  0.4957  0.2077  0.4945  0.2427  6.7717  1.5641 6.7282  1.7768 0.4355478E-01  2.367138  
1 1 1 -18 28 4  o 8.1801  1.4092 0.7451  0.1617  0.6938  0.3308  0.7942  0.3164  7.8793  2.0715 8.4809  1.9109 -0.6016483     2.818314  
1 1 1 -18 28 5  o 5.5954  1.2260 0.3192  0.1100  0.4832  0.2423  0.1828  0.2015  6.6292  1.7868 4.5617  1.6790 2.067456       2.451914  
1 1 1 -18 28 6  f 11.188  1.3940 1.3699  0.2132  1.0381  0.4002  1.7481  0.4564  9.5755  2.1436 12.800  1.7826 -3.224556      2.787965  
1 1 1 -18 28 7  o 14.129  1.4486 2.1763  0.2876  1.8736  0.5303  2.5350  0.6284  13.076  2.0277 15.182  2.0694 -2.106121      2.897232  
1 1 1 -18 28 8  o 5.9588  1.3975 0.3506  0.1228  0.2345  0.1850  0.5803  0.3657  4.7952  1.6214 7.1224  2.2766 -2.327254      2.794976  
1 1 1 -18 28 9  o 13.257  3.0124 3.0376  0.6512  3.0253  1.5922  3.0461  1.1018  12.289  4.6756 14.225  3.7995 -1.936687      6.024711  
1 1 1 -18 28 10 o 5.1619  1.2929 0.1611  0.0768  0.7230  0.3918  0.0242  0.0955  7.6711  2.3404 2.6528  1.0995 5.018349       2.585765  
1 1 1 -18 29 1  o 7.9376  1.3363 0.7044  0.1484  0.6043  0.3046  0.7996  0.2895  7.3402  2.0146 8.5351  1.7563 -1.194937      2.672639  
1 1 1 -18 29 2  o 4.4635  1.2728 0.1238  0.1015  0.1254  0.3552  0.1232  0.1421  5.1122  2.1199 3.8147  1.4092 1.297488       2.545530  
1 1 1 -18 29 3  o 9.5403  1.4354 1.0210  0.1878  1.0201  0.3718  1.0219  0.3796  9.5455  2.0104 9.5352  2.0494 0.1029968E-01  2.870858  
1 1 1 -18 29 4  o 6.7239  1.1996 0.4656  0.1150  0.8124  0.2896  0.2372  0.1907  8.5948  1.7453 4.8531  1.6463 3.741673       2.399230  
1 1 1 -18 29 5  o 8.9818  1.5259 0.9229  0.1897  0.8949  0.3458  0.9571  0.4204  8.9025  1.9921 9.0611  2.3119 -0.1586113     3.051800  
1 1 1 -18 29 6  o 5.2362  1.3157 0.2565  0.1261  0.3926  0.2617  0.1299  0.2434  5.9990  1.9267 4.4734  1.7922 1.525677       2.631385  
1 1 1 -18 29 7  o 9.9964  1.6802 1.1956  0.2338  1.1952  0.4469  1.1960  0.4902  10.063  2.2737 9.9301  2.4744 0.1327009      3.360441  
1 1 1 -18 29 8  o 9.5166  2.1924 1.2414  0.3384  1.2477  0.6220  1.2339  0.7422  9.6579  2.9493 9.3753  3.2446 0.2825871      4.384734  
1 1 1 -18 29 9  o 10.853  2.7140 2.0137  0.5312  2.1673  0.9574  1.8222  1.1935  11.644  3.6796 10.062  3.9904 1.581299       5.427989  
1 1 1 -18 30 1  o 10.982  2.1460 1.4400  0.2985  1.2507  0.4295  1.8715  0.9785  10.468  2.1252 11.496  3.7289 -1.027580      4.292000  
1 1 1 -18 30 2  o 4.8575  1.0328 0.2445  0.0735  0.3105  0.1856  0.2013  0.1216  5.3546  1.6062 4.3604  1.2989 0.9942136      2.065665  
1 1 1 -18 30 3  o 8.1712  0.9375 0.5641  0.0873  1.3017  0.3256  0.2937  0.1194  11.111  1.4650 5.2312  1.1703 5.880031       1.875047  
1 1 1 -18 30 4  o 11.035  2.1455 1.5902  0.3615  2.0506  0.7038  1.1043  0.7430  12.866  2.8128 9.2043  3.2404 3.661244       4.290936  
1 1 1 -18 30 5  o 7.2795  1.6031 0.4681  0.1545  0.1522  0.2128  1.3062  0.5643  4.3807  1.6983 10.178  2.7196 -5.797569      3.206265  
1 1 1 -18 30 6  o 6.5760  1.5907 0.4529  0.1540  0.4793  0.2069  0.3761  0.6029  6.5391  1.5943 6.6130  2.7532 -0.7387209E-01 3.181488  
1 1 1 -18 30 7  o 6.5734  1.8495 0.4212  0.2204  0.2860  0.3225  0.7132  0.6965  5.4733  2.0978 7.6734  3.0466 -2.200124      3.699024  
1 1 1 -18 30 8  o 9.7178  2.6687 1.6707  0.5185  1.8860  1.2053  1.5081  0.9099  9.8969  3.9788 9.5387  3.5577 0.3581800      5.337388  
1 1 1 -18 31 1  o 8.8953  2.1881 1.0500  0.3247  0.9567  0.5315  1.1964  0.8347  8.6252  2.7433 9.1654  3.4096 -0.5402451     4.376235  
1 1 1 -18 31 2  o 13.152  3.2667 3.4570  0.8046  2.9426  1.8717  3.8448  1.4112  11.425  4.8089 14.878  4.4225 -3.452897      6.533321  
1 1 1 -18 31 3  o 13.116  2.4927 2.5088  0.4701  2.4952  0.8401  2.5261  1.0676  13.591  3.1495 12.642  3.8647 0.9492540      4.985493  
1 1 1 -18 31 4  o 5.7047  1.6268 0.2657  0.1564  0.2485  0.2081  0.3179  0.6293  4.9114  1.7163 6.4980  2.7640 -1.586547      3.253541  
1 1 1 -18 31 5  o 6.5032  1.9153 0.3775  0.2361  0.2937  0.3278  0.5932  0.8434  5.5130  2.1146 7.4933  3.1940 -1.980297      3.830504  
1 1 1 -18 31 6  o 7.2380  1.9787 0.4783  0.1784  0.2060  0.2227  1.5725  0.8952  4.6672  1.7564 9.8087  3.5462 -5.141461      3.957350  
1 1 1 -18 32 1  o 5.5263  1.6743 0.1831  0.2303  0.2364  0.3934  0.1079  0.5556  5.4347  2.2405 5.6179  2.4886 -0.1832423     3.348547  
1 1 1 -18 32 2  o 7.6897  1.9738 0.7582  0.2618  0.7430  0.3901  0.7892  0.7966  7.6735  2.3341 7.7060  3.1837 -0.3249264E-01 3.947652  
1 1 1 -18 32 3  o 9.1161  2.3403 1.2993  0.4014  1.3966  0.6510  1.1428  1.0466  9.8032  3.0221 8.4291  3.5742 1.374032       4.680613  
1 1 1 -17 0  1  f 48.783  1.8904 24.051  1.2756  24.304  2.8482  23.847  2.3104  48.960  2.9305 48.606  2.3890 -0.000000      0.000000  
1 1 1 -17 0  2  o 46.387  1.5475 21.852  0.9694  20.754  2.2764  22.667  1.6883  45.292  2.5295 47.481  1.7834 0.000000       0.000000  
1 1 1 -17 0  3  o 42.492  1.5667 18.248  0.9322  17.995  1.9559  18.479  1.7812  42.185  2.3333 42.800  2.0915 0.000000       0.000000  
1 1 1 -17 0  4  o 13.003  2.4332 2.1246  0.3951  1.3657  0.8873  2.7338  0.7124  9.6881  4.3330 16.319  2.2150 0.000000       0.000000  
1 1 1 -17 0  5  o 55.673  2.2543 31.314  1.7056  32.160  4.0282  30.692  2.9581  56.221  3.6131 55.124  2.6969 0.000000       0.000000  
1 1 1 -17 0  6  o 75.323  2.2297 57.080  2.3598  52.307  4.4686  62.421  5.0004  71.987  3.1163 78.659  3.1899 0.000000       0.000000  
1 1 1 -17 0  7  o 13.743  2.8954 2.3605  0.4914  2.1082  1.0455  2.5844  0.9272  12.569  4.5462 14.917  3.5868 0.000000       0.000000  
1 1 1 -17 0  8  o 36.790  2.5815 14.142  1.2722  13.241  2.9114  14.841  2.2595  35.499  4.1995 38.081  3.0034 -0.000000      0.000000  
1 1 1 -17 0  9  o 36.552  1.7120 13.704  0.8573  12.541  1.8823  14.677  1.5742  35.016  2.7201 38.088  2.0796 0.000000       0.000000  
1 1 1 -17 0  10 o 9.3784  2.7780 1.1976  0.3488  0.9630  0.5671  1.5724  0.9061  8.2306  3.4510 10.526  4.3544 -0.000000      0.000000  
1 1 1 -17 0  11 o 18.419  1.5040 3.4676  0.5469  3.4676  0.5469  3.4676  0.5469  18.419  1.5040 18.419  1.5040 -0.000000      0.000000  
1 1 1 -17 0  12 o 53.252  3.1730 28.991  3.3544  28.991  3.3544  28.991  3.3544  53.252  3.1730 53.252  3.1730 0.000000       0.000000  
1 1 1 -17 0  13 o 27.076  2.0869 7.5115  1.1169  7.5115  1.1169  7.5115  1.1169  27.076  2.0869 27.076  2.0869 0.000000       0.000000  
1 1 1 -17 0  14 o 42.008  2.2094 17.955  1.8454  17.955  1.8454  17.955  1.8454  42.008  2.2094 42.008  2.2094 0.000000       0.000000  
1 1 1 -17 0  15 f 57.981  4.5273 35.797  5.1870  35.797  5.1870  35.797  5.1870  57.981  4.5273 57.981  4.5273 -0.000000      0.000000  
1 1 1 -17 0  16 o 24.374  2.6698 6.2884  1.2742  6.2884  1.2742  6.2884  1.2742  24.374  2.6698 24.374  2.6698 0.000000       0.000000  
1 1 1 -17 0  17 o 15.176  3.3371 2.6975  0.8853  2.6975  0.8853  2.6975  0.8853  15.176  3.3371 15.176  3.3371 -0.000000      0.000000  
1 1 1 -17 0  18 o 34.329  3.6170 13.008  2.4344  13.008  2.4344  13.008  2.4344  34.329  3.6170 34.329  3.6170 -0.000000      0.000000  
1 1 1 -17 0  19 o 6.3389  2.6530 0.5922  0.3353  0.5922  0.3353  0.5922  0.3353  6.3389  2.6530 6.3389  2.6530 0.000000       0.000000  
1 1 1 -17 0  20 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -17 0  21 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -17 1  1  o 39.686  1.1489 15.880  0.6339  14.796  1.3824  16.798  1.1707  38.419  1.7991 40.954  1.4293 -2.534336      2.297730  
1 1 1 -17 1  2  o 49.688  1.3223 24.714  0.9244  25.422  1.9803  24.095  1.7338  50.347  1.9667 49.029  1.7681 1.318657       2.644650  
1 1 1 -17 1  3  o 70.471  1.6555 49.553  1.5923  51.938  3.8171  47.846  2.7320  71.875  2.6554 69.068  1.9778 2.807091       3.310992  
1 1 1 -17 1  4  o 82.765  2.6517 68.747  2.8799  71.595  7.4910  66.968  4.6785  83.960  4.4611 81.571  2.8678 2.388969       5.303304  
1 1 1 -17 1  5  o 63.540  2.3780 0.0000  0.0000  ?       ?       40.557  3.0220  ?       ?      63.540  2.3780 ?              ?         
1 1 1 -17 1  6  o 22.553  1.4600 5.1073  0.4652  4.8735  0.9352  5.3386  0.9256  22.037  2.1219 23.069  2.0061 -1.031935      2.920097  
1 1 1 -17 1  7  o 21.314  1.4748 4.5730  0.4428  4.9531  0.8745  4.1832  0.8969  22.218  1.9679 20.410  2.1972 1.808123       2.949641  
1 1 1 -17 1  8  o 57.067  1.4921 32.757  1.1753  32.969  2.0911  32.485  2.6837  57.313  1.8243 56.821  2.3616 0.4926300      2.984138  
1 1 1 -17 1  9  o 29.825  1.3665 8.9314  0.5754  8.1666  1.1150  9.7468  1.1891  28.505  1.9559 31.145  1.9089 -2.639660      2.733046  
1 1 1 -17 1  10 o 87.321  2.2375 77.358  2.7622  75.383  5.4195  79.411  5.6334  86.193  3.1438 88.449  3.1846 -2.255989      4.474901  
1 1 1 -17 1  11 o 36.822  3.6736 0.0000  0.0000  ?       ?       13.931  2.7054  ?       ?      36.822  3.6736 ?              ?         
1 1 1 -17 1  12 o 5.6432  1.6854 0.0381  0.2171  0.1567  0.3376  -0.1756 0.6082  5.3550  2.1227 5.9313  2.6186 -0.5763273     3.370896  
1 1 1 -17 1  13 o 28.266  1.5967 8.1865  0.6294  9.0086  1.1980  7.2766  1.3262  29.821  2.0087 26.711  2.4825 3.109997       3.193429  
1 1 1 -17 1  14 o 30.158  1.4022 9.1854  0.5918  9.7919  1.3153  8.6893  1.0757  31.026  2.1196 29.289  1.8364 1.737108       2.804476  
1 1 1 -17 1  15 o 21.173  1.4696 4.5787  0.4388  4.7087  0.8510  4.4403  0.9059  21.503  1.9788 20.843  2.1732 0.6604538      2.939126  
1 1 1 -17 1  16 o 24.744  1.8255 6.4795  0.6121  6.9856  1.0840  5.8231  1.4061  26.054  2.0804 23.433  3.0002 2.621128       3.650926  
1 1 1 -17 1  17 f 25.007  2.0564 6.6830  0.7231  7.6081  1.5750  5.8978  1.3369  26.562  2.9648 23.451  2.8503 3.110685       4.112719  
1 1 1 -17 1  18 o 23.753  1.7597 6.0772  0.5783  6.4767  1.0645  5.6020  1.2663  24.813  2.1450 22.692  2.7902 2.120718       3.519398  
1 1 1 -17 1  19 o 16.469  1.8751 3.0807  0.4252  2.7789  0.8450  3.3864  0.8560  15.443  2.8424 17.496  2.4463 -2.052490      3.750143  
1 1 1 -17 1  20 f 12.265  2.7891 0.0000  0.0000  ?       ?       1.8444  0.6689  ?       ?      12.265  2.7891 ?              ?         
1 1 1 -17 1  21 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -17 2  1  o 70.146  1.4976 49.391  1.4821  48.850  3.0744  49.896  2.8616  69.764  2.2035 70.527  2.0288 -0.7627258     2.995173  
1 1 1 -17 2  2  o 20.557  1.6851 4.3016  0.4768  3.7664  1.0464  4.7497  0.8759  19.354  2.7032 21.760  2.0127 -2.406580      3.370229  
1 1 1 -17 2  3  o 86.635  2.3989 75.725  2.8618  75.691  6.5964  75.751  5.0547  86.518  3.8121 86.752  2.9133 -0.2341003     4.797858  
1 1 1 -17 2  4  o 46.949  1.2773 22.001  0.8367  23.121  1.8768  21.101  1.5097  48.012  1.9545 45.887  1.6450 2.124859       2.554652  
1 1 1 -17 2  5  o 36.383  1.5707 13.233  0.7937  13.803  1.8059  12.786  1.4161  37.065  2.4362 35.701  1.9832 1.363186       3.141376  
1 1 1 -17 2  6  o 10.445  1.8817 1.0317  0.2855  0.4305  0.4696  1.9644  0.7286  7.1550  2.5702 13.736  2.7491 -6.581013      3.763440  
1 1 1 -17 2  7  o 52.285  1.5714 27.325  1.0953  28.125  2.7546  26.797  1.8183  52.875  2.6048 51.695  1.7587 1.180084       3.142887  
1 1 1 -17 2  8  o 22.835  1.9290 5.3857  0.5895  4.5367  1.3660  6.0302  1.0371  21.176  3.2253 24.495  2.1169 -3.318941      3.857973  
1 1 1 -17 2  9  o 62.317  2.1377 38.825  1.6948  41.190  4.6813  37.483  2.6566  63.604  3.6800 61.030  2.1765 2.574554       4.275439  
1 1 1 -17 2  10 o 59.660  3.7201 0.0000  0.0000  ?       ?       36.336  4.4387  ?       ?      59.660  3.7201 ?              ?         
1 1 1 -17 2  11 o 77.157  2.0652 60.505  2.2459  61.969  4.7473  59.190  4.2626  77.985  3.0437 76.329  2.7922 1.655609       4.130479  
1 1 1 -17 2  12 o 27.420  1.6998 7.6740  0.6522  6.8403  1.3563  8.4463  1.2563  25.942  2.6140 28.899  2.1735 -2.957022      3.399640  
1 1 1 -17 2  13 o 29.815  1.7237 8.9733  0.7120  9.8318  1.6543  8.3247  1.2499  30.998  2.6684 28.631  2.1828 2.366844       3.447500  
1 1 1 -17 2  14 f 38.120  2.3437 15.011  1.1844  15.887  3.0230  14.446  1.9475  38.723  3.9034 37.517  2.5955 1.205772       4.687490  
1 1 1 -17 2  15 o 65.629  2.9768 46.794  2.7402  48.192  5.1818  45.224  5.8155  67.076  3.8626 64.182  4.5304 2.893944       5.953526  
1 1 1 -17 2  16 o 18.009  1.9202 3.3290  0.4755  2.8431  0.8089  4.0222  1.1538  16.531  2.4466 19.487  2.9603 -2.956532      3.840484  
1 1 1 -17 2  17 o 29.372  1.8059 9.1054  0.7448  9.5451  1.6191  8.7307  1.3794  29.928  2.7049 28.816  2.3934 1.111715       3.611772  
1 1 1 -17 2  18 o 6.8458  1.5325 0.4665  0.1717  0.7217  0.3757  0.2518  0.3161  8.1321  2.2398 5.5595  2.0922 2.572531       3.064984  
1 1 1 -17 2  19 o 9.0983  2.0652 0.9541  0.2936  0.8276  0.5082  1.1272  0.6950  8.4960  2.6806 9.7007  3.1423 -1.204718      4.130325  
1 1 1 -17 2  20 o 5.4385  2.2950 0.0000  0.0000  ?       ?       0.1342  0.4282  ?       ?      5.4385  2.2950 ?              ?         
1 1 1 -17 2  21 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -17 3  1  o 54.005  1.7522 29.088  1.2256  30.205  3.2653  28.416  1.9621  54.773  2.9808 53.237  1.8427 1.535641       3.504371  
1 1 1 -17 3  2  o 48.264  1.2294 23.305  0.8376  24.676  1.7583  22.058  1.5994  49.615  1.7719 46.913  1.7047 2.701988       2.458771  
1 1 1 -17 3  3  o 57.864  2.0122 33.904  1.5261  32.741  3.8837  34.657  2.5139  56.963  3.4090 58.765  2.1390 -1.802387      4.024449  
1 1 1 -17 3  4  o 90.988  1.9095 82.828  2.4309  88.490  5.4113  78.210  4.4135  93.759  2.8857 88.217  2.5015 5.541969       3.819030  
1 1 1 -17 3  5  o 89.879  2.1644 81.387  2.7511  81.849  5.4931  80.923  5.5112  90.138  3.0470 89.621  3.0748 0.5170441      4.328801  
1 1 1 -17 3  6  o 83.269  2.5083 68.792  2.5213  73.930  7.5858  66.233  3.7766  85.325  4.4452 81.212  2.3252 4.112862       5.016614  
1 1 1 -17 3  7  o 46.491  1.2570 21.535  0.8027  22.692  1.8954  20.684  1.3923  47.550  1.9931 45.431  1.5323 2.118980       2.514023  
1 1 1 -17 3  8  o 21.596  1.8813 4.4704  0.5410  5.9908  1.4558  3.5712  0.8610  24.351  2.9893 18.841  2.2850 5.509722       3.762543  
1 1 1 -17 3  9  o 49.236  1.6867 24.304  1.1686  26.925  2.5317  22.056  2.1706  51.680  2.4494 46.793  2.3194 4.886509       3.373302  
1 1 1 -17 3  10 f 57.998  2.7838 33.685  1.8814  36.699  5.9533  32.293  2.7507  59.429  5.0087 56.567  2.4314 2.862625       5.567647  
1 1 1 -17 3  11 o 39.531  1.9157 15.336  0.9736  18.065  2.7238  13.818  1.5152  42.050  3.2388 37.012  2.0468 5.037388       3.831358  
1 1 1 -17 3  12 o 19.643  1.8456 0.0000  0.0000  ?       ?       3.8909  0.7251  ?       ?      19.643  1.8456 ?              ?         
1 1 1 -17 3  13 o 39.148  2.6290 15.949  1.4345  16.838  3.2272  15.238  2.5823  39.973  4.0367 38.324  3.3691 1.648659       5.257917  
1 1 1 -17 3  14 o 7.7622  1.7483 0.4918  0.2565  1.0186  0.4703  -0.1400 0.5641  9.7860  2.4146 5.7383  2.5290 4.047749       3.496586  
1 1 1 -17 3  15 o 12.782  1.9548 1.7564  0.3373  1.7198  0.7729  1.7848  0.5986  12.579  3.0902 12.985  2.3948 -0.4059696     3.909548  
1 1 1 -17 3  16 o 29.923  1.9286 9.4564  0.8083  8.5302  1.6769  10.318  1.5604  28.376  2.9549 31.471  2.4792 -3.095043      3.857188  
1 1 1 -17 3  17 o 6.4950  1.7335 0.2902  0.2302  -0.0283 0.5403  0.5267  0.4010  5.7905  2.5139 7.1996  2.3874 -1.409128      3.466901  
1 1 1 -17 3  18 o 12.161  1.7950 1.6374  0.2990  1.8438  0.6141  1.4416  0.5826  12.957  2.4589 11.365  2.6158 1.592475       3.590073  
1 1 1 -17 3  19 o 24.066  2.2574 6.8737  0.7674  6.4841  1.4800  7.2933  1.5937  23.393  3.1634 24.738  3.2212 -1.345579      4.514722  
1 1 1 -17 3  20 o 9.3607  2.8844 0.0000  0.0000  ?       ?       1.0994  0.5931  ?       ?      9.3607  2.8844 ?              ?         
1 1 1 -17 3  21 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -17 4  1  o 52.178  1.9644 27.420  1.2862  27.280  3.5632  27.499  2.0127  51.993  3.4266 52.364  1.9218 -0.3710480     3.928792  
1 1 1 -17 4  2  o 36.840  1.3994 13.644  0.6910  13.452  1.6943  13.776  1.1670  36.601  2.3145 37.080  1.5736 -0.4790955     2.798766  
1 1 1 -17 4  3  o 117.311 2.8784 140.160 4.6045  134.472 10.733  144.433 8.0643  114.977 4.6673 119.645 3.3701 -4.667770      5.756831  
1 1 1 -17 4  4  o 48.468  1.5193 23.172  0.9346  25.122  2.6131  22.086  1.4549  49.986  2.6139 46.951  1.5494 3.034779       3.038603  
1 1 1 -17 4  5  o 48.373  1.6591 23.786  1.0602  22.138  2.6244  24.902  1.7787  46.907  2.7975 49.840  1.7844 -2.932598      3.318163  
1 1 1 -17 4  6  o 61.977  1.7147 38.221  1.4145  40.456  3.5997  36.775  2.3301  63.402  2.8388 60.553  1.9240 2.848583       3.429374  
1 1 1 -17 4  7  o 68.912  1.6976 46.700  1.5893  54.393  3.9655  41.554  2.6522  73.493  2.6979 64.331  2.0614 9.162598       3.395252  
1 1 1 -17 4  8  o 61.829  2.3292 38.047  1.8046  41.193  5.1401  36.345  2.7808  63.564  4.0433 60.095  2.3137 3.468643       4.658480  
1 1 1 -17 4  9  o 35.712  1.7429 12.688  0.8226  13.682  2.1344  12.065  1.3383  36.777  2.9018 34.646  1.9314 2.130497       3.485832  
1 1 1 -17 4  10 o 65.212  1.9763 43.259  1.7363  41.984  4.1811  44.164  2.9695  64.240  3.2543 66.184  2.2433 -1.943413      3.952604  
1 1 1 -17 4  11 o 39.818  2.1694 15.937  1.1276  17.196  2.9907  15.175  1.8100  40.901  3.6559 38.735  2.3363 2.166016       4.338706  
1 1 1 -17 4  12 o 5.6633  1.5696 0.1864  0.1805  0.0877  0.4398  0.2552  0.3061  5.6947  2.3600 5.6319  2.0699 0.6281757E-01  3.139101  
1 1 1 -17 4  13 o 31.244  1.8265 9.9694  0.8013  11.865  1.6879  8.2560  1.5257  34.097  2.4751 28.392  2.6869 5.705465       3.653099  
1 1 1 -17 4  14 o 16.888  1.7904 2.9217  0.4260  2.7558  0.7995  3.1108  0.9117  16.393  2.4385 17.383  2.6223 -0.9900017     3.580877  
1 1 1 -17 4  15 o 35.015  1.6496 12.632  0.8141  13.331  1.5932  11.901  1.6648  36.058  2.2092 33.972  2.4502 2.085930       3.299111  
1 1 1 -17 4  16 o 29.912  1.9363 9.3864  0.8003  9.6164  1.8340  9.2084  1.4200  30.059  3.0507 29.766  2.3854 0.2930813      3.872554  
1 1 1 -17 4  17 f 24.110  2.1069 6.3389  0.7063  5.1147  1.4143  7.5603  1.4110  21.572  3.2782 26.648  2.6476 -5.076220      4.213774  
1 1 1 -17 4  18 o 7.6123  1.7971 0.5875  0.2276  0.4007  0.4125  0.8174  0.5077  6.5987  2.4052 8.6258  2.6708 -2.027092      3.594170  
1 1 1 -17 4  19 o 7.5077  1.6387 0.6284  0.1906  0.5623  0.3581  0.7037  0.4075  7.1326  2.2499 7.8828  2.3831 -0.7501945     3.277388  
1 1 1 -17 4  20 o 13.144  3.0741 0.0000  0.0000  ?       ?       2.2153  0.7945  ?       ?      13.144  3.0741 ?              ?         
1 1 1 -17 4  21 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -17 5  1  o 24.599  1.6354 6.0044  0.5501  6.5635  1.3283  5.6092  0.9389  25.551  2.5993 23.647  1.9853 1.904099       3.270733  
1 1 1 -17 5  2  o 22.313  1.9198 4.9651  0.5767  5.2467  1.4316  4.7752  0.9656  22.817  3.1371 21.810  2.2137 1.006878       3.839553  
1 1 1 -17 5  3  f 9.4199  1.5281 0.8048  0.1657  1.3326  0.5784  0.5930  0.2321  11.290  2.6116 7.5499  1.5876 3.740057       3.056261  
1 1 1 -17 5  4  o 95.256  2.2758 90.939  3.0393  98.872  6.7239  84.395  5.5465  98.980  3.3966 91.532  3.0298 7.447304       4.551544  
1 1 1 -17 5  5  o 160.766 3.1598 261.966 7.0476  267.187 15.972  257.842 12.613  161.928 4.9318 159.605 3.9514 2.323563       6.319520  
1 1 1 -17 5  6  o 34.745  1.2685 12.108  0.6042  12.079  1.4097  12.130  1.0575  34.695  2.0316 34.794  1.5196 -0.9919357E-01 2.537066  
1 1 1 -17 5  7  o 23.893  1.7251 5.6504  0.5638  6.3807  1.3717  5.1409  0.9571  25.164  2.7255 22.621  2.1156 2.542608       3.450189  
1 1 1 -17 5  8  o 93.596  3.4317 90.232  4.3234  89.764  10.497  90.559  7.3512  92.916  5.6484 94.275  3.8988 -1.358261      6.863338  
1 1 1 -17 5  9  o 73.053  2.5002 54.061  2.4588  55.627  6.0452  52.987  4.1445  73.726  4.0998 72.380  2.8630 1.345291       5.000498  
1 1 1 -17 5  10 o 67.619  2.0654 46.758  1.8211  44.841  4.6599  47.988  2.9894  66.248  3.5171 68.989  2.1665 -2.741570      4.130806  
1 1 1 -17 5  11 o 16.254  1.7869 2.4938  0.3795  3.6108  1.0776  1.8866  0.5858  18.839  2.8601 13.669  2.1427 5.170250       3.573732  
1 1 1 -17 5  12 o 9.0861  1.6643 0.8518  0.2153  0.6338  0.3866  1.1257  0.4858  7.8430  2.3105 10.329  2.3960 -2.486220      3.328568  
1 1 1 -17 5  13 o 12.022  1.7413 0.0000  0.0000  ?       ?       1.4603  0.4187  ?       ?      12.022  1.7413 ?              ?         
1 1 1 -17 5  14 o 47.231  1.5088 22.765  1.0070  22.571  1.9645  22.970  2.0660  47.044  2.0879 47.418  2.1785 -0.3730278     3.017507  
1 1 1 -17 5  15 o 20.156  1.2791 4.1416  0.3632  4.6623  0.7415  3.6417  0.7118  21.415  1.7312 18.898  1.8834 2.516882       2.558134  
1 1 1 -17 5  16 o 26.289  1.5300 7.1575  0.5577  7.3011  1.0098  6.9803  1.2455  26.684  1.8921 25.895  2.4049 0.7894382      3.059996  
1 1 1 -17 5  17 o 10.172  1.7353 1.0565  0.2523  0.4791  0.4191  1.9301  0.6341  7.0129  2.4371 13.332  2.4709 -6.319129      3.470507  
1 1 1 -17 5  18 o 11.626  1.7403 1.4415  0.2675  1.9775  0.6767  1.0912  0.4423  13.305  2.6368 9.9468  2.2720 3.358502       3.480672  
1 1 1 -17 5  19 o 17.087  2.0196 3.1533  0.6902  3.1533  0.6902  ?       ?       17.087  2.0196 ?       ?      ?              ?         
1 1 1 -17 5  20 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -17 6  1  o 50.421  1.3809 25.432  0.9823  27.718  2.0746  23.376  1.8655  52.566  1.9733 48.277  1.9321 4.289093       2.761732  
1 1 1 -17 6  2  o 13.302  1.4448 1.7874  0.2581  1.2036  0.4636  2.5206  0.5823  10.750  2.2311 15.855  1.8362 -5.104956      2.889572  
1 1 1 -17 6  3  o 71.442  1.5557 51.010  1.5621  47.769  2.8882  54.828  3.4023  68.995  2.0930 73.889  2.3023 -4.894676      3.111467  
1 1 1 -17 6  4  o 104.201 3.2183 110.346 4.7422  112.366 9.5291  108.344 9.4400  105.158 4.5308 103.244 4.5717 1.914192       6.436550  
1 1 1 -17 6  5  o 10.680  1.5800 1.2032  0.2338  0.8134  0.4955  1.5514  0.4425  8.9198  2.6119 12.440  1.7785 -3.520152      3.159951  
1 1 1 -17 6  6  o 24.260  1.6611 5.8001  0.5532  6.7598  1.3418  5.1268  0.9414  25.922  2.5881 22.599  2.0828 3.323301       3.322116  
1 1 1 -17 6  7  o 78.518  1.7721 61.853  1.9507  65.005  4.2845  59.218  3.5811  80.312  2.6674 76.724  2.3338 3.587967       3.544225  
1 1 1 -17 6  8  o 71.778  1.9813 51.926  1.9928  53.591  4.3639  50.527  3.6677  72.782  2.9979 70.774  2.5912 2.007912       3.962530  
1 1 1 -17 6  9  o 74.385  1.9120 55.871  2.0098  54.364  3.9035  57.470  4.1426  73.364  2.6603 75.407  2.7469 -2.042290      3.823961  
1 1 1 -17 6  10 o 70.783  3.2656 50.422  2.2627  55.849  8.8848  48.568  3.0359  72.188  6.1539 69.377  2.1879 2.811607       6.531281  
1 1 1 -17 6  11 o 39.306  1.2565 15.447  0.6940  17.631  1.5199  13.612  1.2772  41.839  1.8164 36.774  1.7365 5.064358       2.512919  
1 1 1 -17 6  12 o 15.746  1.4800 2.5157  0.3281  2.6318  0.6335  2.3909  0.6804  16.135  1.9630 15.356  2.2155 0.7787762      2.960025  
1 1 1 -17 6  13 o 42.291  3.0955 18.252  1.6609  22.467  4.7781  16.007  2.5460  45.279  5.2763 39.304  3.2388 5.974194       6.191067  
1 1 1 -17 6  14 o 19.197  1.7943 3.7885  0.4829  3.6834  0.8909  3.9129  1.0546  18.947  2.3509 19.447  2.7114 -0.5001507     3.588663  
1 1 1 -17 6  15 o 24.866  1.5065 6.1752  0.5165  8.2850  1.2428  4.6748  0.8839  28.382  2.1894 21.351  2.0699 7.030949       3.012981  
1 1 1 -17 6  16 o 35.319  2.1580 13.265  1.0614  14.017  2.3931  12.666  1.9075  36.003  3.3234 34.635  2.7537 1.368359       4.316041  
1 1 1 -17 6  17 o 21.044  1.7424 4.6922  0.5181  4.6717  1.0099  4.7138  1.0637  21.026  2.4015 21.061  2.5254 -0.3488159E-01 3.484899  
1 1 1 -17 6  18 o 28.618  2.5465 9.6369  1.0303  9.9482  2.1027  9.3378  2.0200  29.049  3.6192 28.186  3.5834 0.8633213      5.093063  
1 1 1 -17 6  19 o 7.5605  1.7834 0.5881  0.2130  0.9996  0.5665  0.3402  0.3413  9.1584  2.8183 5.9626  2.1863 3.195716       3.566851  
1 1 1 -17 6  20 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -17 7  1  o 96.408  1.9291 93.464  2.6074  93.113  4.8418  93.874  5.6501  96.254  2.5151 96.562  2.9256 -0.3077774     3.858134  
1 1 1 -17 7  2  o 47.280  1.1945 22.433  0.7944  21.912  1.6749  22.903  1.5113  46.751  1.7913 47.810  1.5805 -1.058784      2.388907  
1 1 1 -17 7  3  o 85.053  1.9746 72.799  2.3730  72.106  4.8456  73.464  4.6505  84.643  2.8624 85.463  2.7208 -0.8197784     3.949138  
1 1 1 -17 7  4  f 9.6663  1.5387 0.9520  0.2013  0.7676  0.3469  1.2069  0.4797  8.5755  2.0477 10.757  2.2973 -2.181540      3.077458  
1 1 1 -17 7  5  o 7.6554  1.5611 0.5927  0.1728  0.6280  0.4257  0.5686  0.2909  7.9160  2.4446 7.3948  1.9421 0.5211220      3.122162  
1 1 1 -17 7  6  o 7.6027  1.5601 0.5898  0.1806  0.7166  0.3487  0.4534  0.3747  8.2868  2.1001 6.9187  2.3077 1.368076       3.120223  
1 1 1 -17 7  7  o 22.131  1.4502 4.9238  0.4530  4.4927  0.8900  5.3707  0.9226  21.141  2.1049 23.121  1.9953 -1.979746      2.900306  
1 1 1 -17 7  8  o 37.758  1.0445 14.298  0.5576  14.344  1.1324  14.253  1.0984  37.816  1.4973 37.699  1.4569 0.1168633      2.089100  
1 1 1 -17 7  9  o 55.784  1.5758 31.314  1.2420  33.146  2.5690  29.600  2.4044  57.359  2.2394 54.208  2.2177 3.150471       3.151689  
1 1 1 -17 7  10 o 47.040  1.4352 21.957  0.8555  23.650  2.3914  21.015  1.3320  48.336  2.4737 45.745  1.4559 2.590664       2.870329  
1 1 1 -17 7  11 o 50.454  1.7154 25.695  1.2106  26.973  2.6852  24.646  2.2043  51.540  2.6050 49.367  2.2326 2.173279       3.430775  
1 1 1 -17 7  12 o 20.359  1.5157 4.1607  0.4227  4.4932  1.0119  3.9222  0.7258  21.014  2.4076 19.704  1.8419 1.310307       3.031356  
1 1 1 -17 7  13 o 14.381  1.5957 1.9739  0.3021  2.8005  0.8414  1.5110  0.4712  16.548  2.5422 12.213  1.9292 4.335422       3.191311  
1 1 1 -17 7  14 o 40.184  2.2037 16.911  1.0246  16.722  3.1554  17.002  1.5172  39.459  3.9983 40.909  1.8544 -1.450180      4.407433  
1 1 1 -17 7  15 o 29.588  1.8385 9.1184  0.7666  9.2945  1.6186  8.9599  1.4564  29.804  2.7154 29.371  2.4794 0.4330292      3.677036  
1 1 1 -17 7  16 o 30.537  1.6816 9.7204  0.7250  10.159  1.5165  9.3189  1.3889  31.166  2.4330 29.908  2.3219 1.257511       3.363130  
1 1 1 -17 7  17 o 35.771  2.3617 14.304  1.1888  13.649  2.4623  14.915  2.2985  34.745  3.5434 36.797  3.1232 -2.052105      4.723407  
1 1 1 -17 7  18 o 13.848  1.9711 2.1893  0.3723  2.2014  0.7619  2.1778  0.7279  13.849  2.8484 13.848  2.7254 0.1251221E-02  3.942189  
1 1 1 -17 7  19 o 11.016  2.1385 1.4785  0.3274  1.4414  0.5205  1.5414  0.8827  11.179  2.3973 10.854  3.5420 0.3250322      4.276979  
1 1 1 -17 7  20 o 6.2264  2.4281 0.0000  0.0000  ?       ?       0.3811  0.4363  ?       ?      6.2264  2.4281 ?              ?         
1 1 1 -17 8  1  o 66.030  1.3001 43.666  1.2126  46.848  2.5088  40.689  2.3468  68.356  1.8351 63.703  1.8420 4.652576       2.600115  
1 1 1 -17 8  2  o 93.520  1.8026 88.001  2.3665  89.351  4.4475  86.466  5.0576  94.321  2.3576 92.718  2.7274 1.603180       3.605185  
1 1 1 -17 8  3  o 22.937  1.3592 5.2673  0.4399  4.7539  0.8445  5.8255  0.9181  21.771  1.9395 24.102  1.9046 -2.330397      2.718336  
1 1 1 -17 8  4  o 76.956  1.7269 59.514  1.8792  59.038  3.7802  59.986  3.7368  76.646  2.4660 77.266  2.4182 -0.6202774     3.453794  
1 1 1 -17 8  5  o 75.220  1.3629 56.738  1.4252  56.436  2.5720  57.114  3.1965  75.022  1.7142 75.418  2.1192 -0.3956680     2.725704  
1 1 1 -17 8  6  o 66.584  1.5453 44.602  1.4053  44.322  3.3063  44.809  2.4441  66.351  2.4915 66.818  1.8289 -0.4671249     3.090700  
1 1 1 -17 8  7  o 14.172  1.6262 2.0609  0.3151  1.9355  0.6673  2.1732  0.5971  13.640  2.5407 14.704  2.0304 -1.063148      3.252323  
1 1 1 -17 8  8  o 25.606  1.3432 6.5984  0.4852  6.8367  0.9453  6.3471  0.9967  26.088  1.8118 25.125  1.9834 0.9628391      2.686344  
1 1 1 -17 8  9  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -17 8  10 o 68.408  2.2565 47.433  1.9204  49.021  5.4422  46.566  2.9676  68.912  3.9487 67.905  2.1851 1.007141       4.512953  
1 1 1 -17 8  11 o 50.140  2.1339 25.646  1.4792  26.080  3.3847  25.308  2.6274  50.388  3.3586 49.892  2.6331 0.4960938      4.267720  
1 1 1 -17 8  12 o 14.530  1.7701 2.0995  0.3262  2.6024  0.9006  1.8139  0.5114  15.670  2.9809 13.390  1.9097 2.280340       3.540195  
1 1 1 -17 8  13 o 42.048  1.9050 18.220  1.0911  17.672  2.5556  18.628  1.9041  41.322  3.0923 42.775  2.2258 -1.452675      3.810022  
1 1 1 -17 8  14 o 14.841  1.7211 2.2265  0.3298  2.6513  0.8701  1.9671  0.5311  15.771  2.8643 13.912  1.9090 1.859430       3.442155  
1 1 1 -17 8  15 o 42.127  2.1627 18.780  1.2827  19.794  2.7488  17.893  2.4051  43.083  3.1901 41.170  2.9210 1.913376       4.325349  
1 1 1 -17 8  16 o 14.439  1.9580 2.2569  0.3903  1.7434  0.7488  2.8161  0.8153  12.509  3.0223 16.370  2.4901 -3.860682      3.915963  
1 1 1 -17 8  17 o 26.858  2.0909 7.9052  0.7931  7.9397  1.6346  7.8727  1.5407  26.845  3.0445 26.872  2.8668 -0.2741241E-01 4.181820  
1 1 1 -17 8  18 o 17.382  1.8697 3.3062  0.4346  4.7848  1.0146  2.1983  0.7602  20.957  2.4205 13.807  2.8503 7.150597       3.739390  
1 1 1 -17 8  19 o 11.557  2.1392 1.6808  0.3505  1.8195  0.5808  1.4699  0.8838  12.568  2.3966 10.546  3.5442 2.021597       4.278453  
1 1 1 -17 8  20 o 9.3028  3.2643 0.0000  0.0000  ?       ?       1.2179  0.7535  ?       ?      9.3028  3.2643 ?              ?         
1 1 1 -17 9  1  o 78.855  1.4774 62.391  1.6450  62.089  3.1814  62.714  3.4063  78.666  2.0221 79.044  2.1547 -0.3772659     2.954889  
1 1 1 -17 9  2  o 48.734  1.2158 23.545  0.8136  25.687  1.9417  22.000  1.4003  50.607  1.9184 46.862  1.4941 3.745209       2.431554  
1 1 1 -17 9  3  o 39.877  1.0828 15.938  0.6090  16.044  1.1708  15.823  1.2691  40.020  1.4628 39.735  1.5970 0.2844963      2.165687  
1 1 1 -17 9  4  o 33.038  1.2316 10.924  0.5739  10.447  1.0886  11.455  1.2137  32.280  1.6862 33.795  1.7956 -1.515461      2.463214  
1 1 1 -17 9  5  o 18.556  1.4139 3.4260  0.3680  4.0246  0.8155  2.9338  0.6706  20.018  2.0368 17.094  1.9615 2.924238       2.827749  
1 1 1 -17 9  6  o 72.571  1.8827 54.151  1.7940  58.190  3.0201  48.242  4.4187  76.104  1.9842 69.037  3.2002 7.067070       3.765441  
1 1 1 -17 9  7  o 51.330  1.1076 26.407  0.8029  27.289  1.6718  25.593  1.5447  52.149  1.6029 50.510  1.5291 1.638767       2.215254  
1 1 1 -17 9  8  o 73.454  1.9587 54.522  2.0337  57.058  4.1579  52.093  3.9806  75.127  2.7672 71.782  2.7727 3.344635       3.917356  
1 1 1 -17 9  9  o 5.1111  1.4286 0.0688  0.1643  -0.1744 0.3170  0.3303  0.3409  4.0519  1.8322 6.1704  2.1925 -2.118495      2.857273  
1 1 1 -17 9  10 o 43.416  1.8202 19.603  0.8716  17.881  2.8073  20.378  1.2641  41.785  3.3592 45.048  1.4030 -3.262589      3.640476  
1 1 1 -17 9  11 o 33.798  1.6844 11.413  0.7776  12.810  1.8947  10.440  1.3189  35.461  2.6716 32.135  2.0522 3.325943       3.368792  
1 1 1 -17 9  12 o 37.861  1.6291 14.643  0.8538  14.116  1.9109  15.068  1.5435  37.162  2.5710 38.559  2.0014 -1.396927      3.258200  
1 1 1 -17 9  13 o 15.852  2.0610 2.5127  0.3832  3.1010  1.1994  2.2365  0.5630  16.858  3.6600 14.847  1.8962 2.010944       4.122075  
1 1 1 -17 9  14 o 41.130  1.6603 17.237  0.9518  18.656  2.1574  16.116  1.7033  42.547  2.5353 39.713  2.1446 2.834900       3.320669  
1 1 1 -17 9  15 o 17.574  1.3619 3.1377  0.3358  3.7145  0.7409  2.6597  0.6141  19.033  1.9464 16.114  1.9054 2.919247       2.723823  
1 1 1 -17 9  16 o 37.728  3.1217 17.010  1.5536  20.055  2.8168  13.265  3.4642  42.814  3.2896 32.642  5.3064 10.17192       6.243370  
1 1 1 -17 9  17 o 25.635  2.1219 7.2373  0.7680  7.6065  1.5263  6.8635  1.5456  26.376  2.8934 24.894  3.1044 1.481497       4.243721  
1 1 1 -17 9  18 o 13.300  2.4604 2.1836  0.4695  2.4625  0.9706  1.9223  0.9092  14.154  3.4545 12.446  3.5045 1.707734       4.920843  
1 1 1 -17 9  19 o 6.4350  1.6034 0.4025  0.1681  0.6885  0.4657  0.2410  0.2631  7.7221  2.5727 5.1480  1.9145 2.574044       3.206869  
1 1 1 -17 9  20 f 4.5996  1.7441 0.0000  0.0000  ?       ?       0.1883  0.2209  ?       ?      4.5996  1.7441 ?              ?         
1 1 1 -17 10 1  o 43.488  1.2062 18.986  0.7379  19.373  1.4031  18.557  1.5565  43.963  1.5957 43.014  1.8093 0.9492607      2.412441  
1 1 1 -17 10 2  o 23.382  1.3712 5.4819  0.4508  6.4249  0.9445  4.6209  0.8623  25.307  1.8662 21.457  2.0095 3.850313       2.742405  
1 1 1 -17 10 3  o 37.103  1.6251 13.908  0.8380  13.127  1.8383  14.563  1.5400  36.118  2.5449 38.087  2.0217 -1.968452      3.250147  
1 1 1 -17 10 4  o 64.106  1.5606 41.322  1.4141  39.874  2.8346  42.763  2.8217  62.979  2.2504 65.234  2.1627 -2.255142      3.121186  
1 1 1 -17 10 5  o 27.504  1.2847 7.5957  0.4994  7.7375  0.9884  7.4509  1.0096  27.765  1.7799 27.242  1.8531 0.5233040      2.569416  
1 1 1 -17 10 6  o 52.768  1.2263 27.917  0.9139  30.153  1.8957  25.837  1.7645  54.806  1.7294 50.731  1.7390 4.075020       2.452592  
1 1 1 -17 10 7  o 59.620  1.4073 35.818  1.1676  36.505  2.1307  34.985  2.5829  60.288  1.7671 58.952  2.1907 1.336189       2.814584  
1 1 1 -17 10 8  o 28.029  1.3149 7.8654  0.5186  7.3123  0.9647  8.5084  1.1216  26.974  1.7883 29.084  1.9283 -2.110632      2.629838  
1 1 1 -17 10 9  o 6.6139  1.5565 0.3911  0.1778  0.1826  0.3435  0.6148  0.3684  5.5009  2.1527 7.7269  2.2487 -2.225993      3.112953  
1 1 1 -17 10 10 o 9.1595  1.8015 0.8752  0.2413  0.5624  0.6473  1.0612  0.3849  8.2312  3.0115 10.088  1.9781 -1.856578      3.603063  
1 1 1 -17 10 11 o 63.290  2.9672 42.183  2.5441  41.469  6.0466  42.701  4.3920  62.311  4.8520 64.270  3.4169 -1.959324      5.934383  
1 1 1 -17 10 12 o 35.477  1.4352 12.850  0.7129  11.296  1.4668  14.319  1.3870  33.333  2.2003 37.621  1.8433 -4.288250      2.870406  
1 1 1 -17 10 13 o 14.052  1.5969 2.0452  0.3045  1.5009  0.5643  2.6833  0.6616  11.878  2.4584 16.226  2.0387 -4.347313      3.193774  
1 1 1 -17 10 14 o 12.741  1.4632 1.6839  0.2564  1.9719  0.5347  1.4187  0.4925  13.903  1.9230 11.580  2.2059 2.322995       2.926456  
1 1 1 -17 10 15 o 31.560  2.6604 10.881  1.0647  11.088  2.8716  10.760  1.6920  31.082  4.6193 32.038  2.6407 -0.9554596     5.320810  
1 1 1 -17 10 16 o 8.5157  1.9570 0.7190  0.2423  0.9942  0.7179  0.5789  0.3657  9.6303  3.1943 7.4012  2.2617 2.229115       3.913989  
1 1 1 -17 10 17 o 24.795  1.9875 6.8781  0.6409  7.7242  1.1010  5.6995  1.5338  27.164  2.0266 22.426  3.4197 4.737934       3.975097  
1 1 1 -17 10 18 o 9.4251  1.8946 1.0333  0.2645  0.9919  0.5614  1.0703  0.5000  9.2206  2.7992 9.6297  2.5539 -0.4090538     3.789217  
1 1 1 -17 10 19 o 10.268  3.6793 0.0000  0.0000  ?       ?       1.4495  0.9617  ?       ?      10.268  3.6793 ?              ?         
1 1 1 -17 10 20 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -17 11 1  o 36.988  1.2509 13.848  0.6462  15.896  1.2668  11.715  1.3193  39.816  1.5908 34.160  1.9310 5.656143       2.501883  
1 1 1 -17 11 2  o 34.059  1.0800 11.628  0.4871  11.630  1.2303  11.627  0.8063  34.044  1.8070 34.073  1.1832 -0.2974701E-01 2.159918  
1 1 1 -17 11 3  o 56.386  1.0886 31.929  0.8558  32.423  1.5684  31.335  1.8837  56.882  1.3786 55.890  1.6852 0.9916573      2.177263  
1 1 1 -17 11 4  o 14.786  1.5413 2.2050  0.3208  2.0531  0.6595  2.3489  0.6247  14.284  2.3084 15.288  2.0431 -1.004445      3.082663  
1 1 1 -17 11 5  o 39.530  1.1326 15.774  0.6269  17.186  1.2035  14.238  1.3085  41.401  1.4535 37.660  1.7373 3.740246       2.265136  
1 1 1 -17 11 6  o 57.203  1.2695 32.805  1.0245  31.340  1.9485  34.429  2.1605  55.866  1.7439 58.540  1.8453 -2.674332      2.538993  
1 1 1 -17 11 7  o 61.180  1.5984 37.558  1.3728  39.849  3.0020  35.627  2.5296  62.867  2.3876 59.494  2.1259 3.373108       3.196891  
1 1 1 -17 11 8  o 21.420  1.5104 4.5127  0.4389  3.9659  0.7291  5.3398  1.1028  19.853  1.8361 22.987  2.3987 -3.133711      3.020791  
1 1 1 -17 11 9  o 9.5570  1.7609 0.9484  0.3240  0.9484  0.3240  ?       ?       9.5570  1.7609 ?       ?      ?              ?         
1 1 1 -17 11 10 o 31.605  1.0918 10.051  0.4877  9.7704  0.9820  10.327  0.9689  31.163  1.5756 32.046  1.5118 -0.8828239     2.183607  
1 1 1 -17 11 11 o 46.707  2.0808 22.130  1.3506  25.229  3.1311  19.779  2.3751  49.447  3.1661 43.967  2.7010 5.480045       4.161690  
1 1 1 -17 11 12 o 27.697  1.4444 7.7875  0.5652  8.2956  1.1423  7.2900  1.1186  28.600  1.9971 26.794  2.0874 1.806704       2.888867  
1 1 1 -17 11 13 o 9.5612  2.0031 0.9546  0.2881  1.1376  0.6384  0.8041  0.5252  10.321  2.9463 8.8015  2.7146 1.519363       4.006166  
1 1 1 -17 11 14 o 18.328  1.5096 3.3165  0.3771  4.7730  0.9446  2.3488  0.6276  21.530  2.1937 15.126  2.0745 6.403819       3.019262  
1 1 1 -17 11 15 o 34.662  2.0481 12.706  0.9998  14.393  2.1421  11.230  1.8750  36.799  2.9104 32.524  2.8825 4.275364       4.096251  
1 1 1 -17 11 16 o 7.0971  1.6181 0.5153  0.1813  0.5320  0.3070  0.4912  0.4430  7.0687  2.0515 7.1254  2.5028 -0.5670309E-01 3.236168  
1 1 1 -17 11 17 o 12.199  1.8692 1.6744  0.3134  1.7966  0.6162  1.5479  0.6378  12.724  2.5109 11.674  2.7697 1.050006       3.738424  
1 1 1 -17 11 18 o 10.915  2.1586 1.4635  0.3523  1.6940  0.6639  1.2029  0.7507  11.931  2.8227 9.8981  3.2665 2.032779       4.317129  
1 1 1 -17 11 19 o 5.0603  2.2627 0.0000  0.0000  ?       ?       -0.0695 0.4709  ?       ?      5.0603  2.2627 ?              ?         
1 1 1 -17 11 20 o 5.0611  2.2160 0.0000  0.0000  ?       ?       0.0746  0.4270  ?       ?      5.0611  2.2160 ?              ?         
1 1 1 -17 12 1  o 76.538  1.6339 59.061  1.7435  57.861  3.8351  60.062  3.1967  75.775  2.5306 77.301  2.0677 -1.526154      3.267895  
1 1 1 -17 12 2  o 17.849  1.4676 3.1937  0.3692  3.0200  0.6953  3.3903  0.7871  17.336  2.0054 18.362  2.1434 -1.026007      2.935276  
1 1 1 -17 12 3  o 38.310  1.2266 14.960  0.6386  16.299  1.1364  13.242  1.4578  40.322  1.4092 36.299  2.0081 4.023430       2.453243  
1 1 1 -17 12 4  o 25.912  1.3045 6.7458  0.4775  6.8046  0.9325  6.6841  0.9786  26.031  1.7911 25.793  1.8971 0.2379971      2.609024  
1 1 1 -17 12 5  o 50.238  1.4291 25.463  1.0094  26.993  1.9463  23.816  2.0968  51.830  1.8776 48.647  2.1551 3.182152       2.858229  
1 1 1 -17 12 6  o 55.950  1.5974 31.546  1.2625  30.880  2.5744  32.187  2.4774  55.358  2.3252 56.541  2.1908 -1.183140      3.194723  
1 1 1 -17 12 7  f 70.575  2.8434 50.575  2.7608  55.585  6.5547  46.929  4.7698  73.342  4.4686 67.808  3.5172 5.534294       5.686705  
1 1 1 -17 12 8  o 34.665  1.5366 12.014  0.7455  13.679  1.6751  10.680  1.3435  36.792  2.2765 32.539  2.0644 4.252895       3.073129  
1 1 1 -17 12 9  o 7.5485  2.5751 0.5332  0.4666  0.5332  0.4666  ?       ?       7.5485  2.5751 ?       ?      ?              ?         
1 1 1 -17 12 10 o 22.890  1.5409 5.0023  0.4364  6.4099  1.3305  4.3153  0.6494  25.076  2.6529 20.703  1.5683 4.372746       3.081800  
1 1 1 -17 12 11 o 54.620  2.4044 30.242  1.8033  37.000  4.4047  25.558  3.0535  59.469  3.7033 49.772  3.0675 9.696991       4.808752  
1 1 1 -17 12 12 o 13.876  1.7988 1.8588  0.3267  3.0373  0.8988  1.1858  0.5133  17.195  2.6136 10.556  2.4722 6.638484       3.597599  
1 1 1 -17 12 13 o 34.014  1.6924 12.173  0.7832  15.070  1.5057  9.0326  1.6321  38.485  1.9562 29.544  2.7622 8.941011       3.384712  
1 1 1 -17 12 14 o 26.963  2.0739 7.6739  0.7218  7.6858  1.8941  7.6667  1.1663  26.642  3.5546 27.283  2.1374 -0.6409855     4.147745  
1 1 1 -17 12 15 o 22.772  1.5463 5.3707  0.4941  6.4604  1.0537  4.4087  0.9304  24.970  2.1099 20.575  2.2609 4.395775       3.092502  
1 1 1 -17 12 16 o 10.937  1.8057 1.3335  0.2756  1.1083  0.5711  1.5436  0.5328  9.9616  2.7685 11.913  2.3190 -1.951609      3.611432  
1 1 1 -17 12 17 o 7.4259  1.8610 0.5510  0.2342  0.5725  0.6091  0.5375  0.3806  7.7403  2.9060 7.1116  2.3257 0.6287880      3.722044  
1 1 1 -17 12 18 o 6.9227  1.6667 0.4803  0.2004  0.8055  0.4546  0.2239  0.3583  8.3352  2.5166 5.5102  2.1859 2.824998       3.333376  
1 1 1 -17 12 19 o 8.1368  2.7231 0.0000  0.0000  ?       ?       0.8228  0.5217  ?       ?      8.1368  2.7231 ?              ?         
1 1 1 -17 13 1  o 7.7731  1.4167 0.5898  0.1540  0.9592  0.3930  0.3518  0.2532  9.5778  2.1083 5.9684  1.8928 3.609490       2.833319  
1 1 1 -17 13 2  o 39.066  1.2071 15.296  0.6513  15.128  1.1537  15.514  1.4957  38.838  1.4853 39.293  1.9032 -0.4553261     2.414206  
1 1 1 -17 13 3  o 71.947  2.0457 52.601  2.0398  54.684  3.7112  50.059  4.5292  73.633  2.5200 70.261  3.2232 3.372688       4.091391  
1 1 1 -17 13 4  o 57.237  1.3501 32.958  1.0891  32.214  2.2688  33.644  2.0944  56.600  2.0043 57.873  1.8095 -1.272816      2.700264  
1 1 1 -17 13 5  o 46.640  1.4365 22.032  0.9303  23.406  1.7160  20.404  2.0318  48.272  1.7774 45.008  2.2572 3.264137       2.873028  
1 1 1 -17 13 6  o 18.232  1.6682 3.3497  0.4287  3.2675  0.8133  3.4415  0.9067  18.002  2.2588 18.462  2.4555 -0.4594936     3.336381  
1 1 1 -17 13 7  o 50.660  1.9610 26.137  1.3899  24.965  2.9837  27.160  2.6019  49.525  3.0123 51.795  2.5117 -2.270359      3.922065  
1 1 1 -17 13 8  f 26.144  1.5604 6.9393  0.5728  7.5954  1.1169  6.2487  1.1758  27.439  2.0353 24.850  2.3658 2.589096       3.120858  
1 1 1 -17 13 9  o 13.984  1.6747 1.1371  0.2042  0.3929  0.2454  4.8271  1.2169  6.2042  1.8443 21.763  2.7958 -15.55902      3.349335  
1 1 1 -17 13 10 o 27.472  1.4849 7.6192  0.5716  9.3393  1.2311  6.1285  1.0669  30.367  2.0270 24.577  2.1706 5.790581       2.969857  
1 1 1 -17 13 11 o 24.245  1.5692 5.9670  0.5371  6.4836  1.1243  5.4945  1.0282  25.246  2.2266 23.244  2.2118 2.002632       3.138479  
1 1 1 -17 13 12 o 38.825  1.6096 15.468  0.8717  15.119  1.9092  15.762  1.6040  38.330  2.4905 39.320  2.0396 -0.9894371     3.219105  
1 1 1 -17 13 13 o 24.935  1.5607 6.2678  0.5371  7.3241  1.2811  5.5053  0.9249  26.653  2.4034 23.218  1.9919 3.435705       3.121482  
1 1 1 -17 13 14 o 26.914  1.5151 7.9038  0.5235  9.9377  0.9356  5.3208  1.1882  31.287  1.4952 22.541  2.6357 8.746582       3.030275  
1 1 1 -17 13 15 o 16.849  1.5811 2.9405  0.3704  3.8529  0.8197  2.1885  0.6756  19.248  2.1294 14.450  2.3378 4.798195       3.162220  
1 1 1 -17 13 16 o 15.838  1.5086 2.6221  0.3314  2.7612  0.7571  2.5138  0.5896  16.129  2.3470 15.546  1.8961 0.5821981      3.017216  
1 1 1 -17 13 17 o 21.223  1.9285 5.0238  0.5782  5.2519  1.1993  4.8114  1.1165  21.654  2.7693 20.793  2.6848 0.8610554      3.857061  
1 1 1 -17 13 18 o 15.882  1.6798 2.7859  0.3697  3.4616  0.8744  2.2909  0.6406  17.411  2.5112 14.352  2.2317 3.058069       3.359532  
1 1 1 -17 13 19 o 10.425  2.9473 0.0000  0.0000  ?       ?       1.4480  0.6418  ?       ?      10.425  2.9473 ?              ?         
1 1 1 -17 14 1  o 39.256  0.9812 15.437  0.5438  14.115  1.0526  16.850  1.1251  37.518  1.4028 40.995  1.3722 -3.476952      1.962395  
1 1 1 -17 14 2  o 76.237  1.7000 58.867  1.7906  60.939  3.2263  56.282  4.0237  77.830  2.0727 74.643  2.6953 3.186775       3.400092  
1 1 1 -17 14 3  o 26.081  1.3780 6.8383  0.5082  6.8309  1.0036  6.8460  1.0294  26.068  1.9249 26.093  1.9725 -0.2538490E-01 2.756091  
1 1 1 -17 14 4  o 18.167  1.3144 3.3266  0.3352  3.1723  0.7085  3.4652  0.6360  17.759  1.9947 18.575  1.7120 -0.8159828     2.628705  
1 1 1 -17 14 5  o 45.023  1.2757 20.373  0.8117  21.564  1.6555  19.228  1.5925  46.315  1.7872 43.731  1.8208 2.584175       2.551340  
1 1 1 -17 14 6  o 54.718  1.8293 30.241  1.3789  31.005  3.1994  29.663  2.4233  55.234  2.8962 54.202  2.2354 1.032532       3.658564  
1 1 1 -17 14 7  f 27.417  1.3793 7.5802  0.5344  7.8652  1.0652  7.2932  1.0725  27.939  1.9063 26.894  1.9939 1.044643       2.758540  
1 1 1 -17 14 8  o 28.045  1.4078 7.9034  0.5555  9.1815  1.1890  6.7828  1.0426  30.167  1.9708 25.924  2.0109 4.242987       2.815575  
1 1 1 -17 14 9  o 7.1433  1.4216 0.4398  0.1770  -0.0272 0.3277  0.9880  0.3847  4.5848  1.9737 9.7018  2.0466 -5.116964      2.843222  
1 1 1 -17 14 10 o 28.634  1.6541 8.3938  0.6218  8.1432  1.5767  8.5570  1.0267  28.168  2.7987 29.101  1.7640 -0.9327297     3.308271  
1 1 1 -17 14 11 o 14.164  1.9064 1.9746  0.3595  3.0587  0.9461  1.3102  0.5799  17.245  2.7431 11.083  2.6483 6.161440       3.812835  
1 1 1 -17 14 12 o 15.901  1.3542 2.5917  0.2851  2.4643  0.7064  2.6779  0.4781  15.517  2.2760 16.285  1.4678 -0.7678185     2.708304  
1 1 1 -17 14 13 o 24.489  1.3832 6.1071  0.4753  7.3628  1.0287  5.0285  0.8836  26.828  1.9171 22.151  1.9945 4.677391       2.766483  
1 1 1 -17 14 14 o 16.725  1.3880 2.8114  0.3215  3.5828  0.7626  2.2490  0.5559  18.644  2.0451 14.806  1.8773 3.837794       2.776092  
1 1 1 -17 14 15 o 9.0179  1.8210 0.8868  0.2428  0.8804  0.5262  0.8923  0.4508  8.9973  2.7060 9.0386  2.4377 -0.4132748E-01 3.642041  
1 1 1 -17 14 16 o 16.496  1.4925 2.8720  0.3450  3.3887  0.7060  2.3782  0.6746  18.008  1.9602 14.983  2.2512 3.024569       2.985029  
1 1 1 -17 14 17 o 10.369  1.9670 1.2420  0.2850  1.4322  0.7012  1.1118  0.4803  10.885  3.0816 9.8541  2.4454 1.030454       3.933979  
1 1 1 -17 14 18 o 7.0373  1.7843 0.5073  0.1977  0.7148  0.6149  0.4090  0.2915  7.9295  2.9311 6.1452  2.0354 1.784333       3.568518  
1 1 1 -17 14 19 o 4.7273  1.9902 0.0000  0.0000  ?       ?       0.1068  0.3207  ?       ?      4.7273  1.9902 ?              ?         
1 1 1 -17 15 1  o 63.823  2.0515 41.330  1.8327  42.091  3.4094  40.447  3.9629  64.529  2.6418 63.117  3.1394 1.412029       4.103024  
1 1 1 -17 15 2  o 49.083  1.6250 24.260  1.1028  24.536  2.5209  24.045  1.9605  49.284  2.5575 48.883  2.0053 0.4013138      3.249919  
1 1 1 -17 15 3  o 31.851  1.3965 10.205  0.6270  11.498  1.2982  8.9970  1.2128  33.807  1.9201 29.895  2.0284 3.911707       2.793070  
1 1 1 -17 15 4  o 32.302  1.3196 10.497  0.6024  10.369  1.1757  10.631  1.2355  32.104  1.8310 32.501  1.9008 -0.3963127     2.639228  
1 1 1 -17 15 5  o 11.194  1.7950 1.3259  0.2784  1.1235  0.5767  1.5148  0.5381  10.339  2.7430 12.048  2.3159 -1.708757      3.589957  
1 1 1 -17 15 6  o 24.002  1.4145 5.8651  0.4731  6.9997  0.9449  4.7276  0.9473  26.369  1.7917 21.635  2.1893 4.733757       2.829025  
1 1 1 -17 15 7  o 44.507  1.5861 20.095  0.9807  20.642  1.7874  19.430  2.1730  45.236  1.9757 43.777  2.4819 1.458057       3.172241  
1 1 1 -17 15 8  o 10.976  1.5703 1.2303  0.2300  0.9909  0.3929  1.5684  0.5549  9.7145  2.0822 12.238  2.3512 -2.523421      3.140668  
1 1 1 -17 15 9  o 11.664  1.1476 1.3611  0.1869  1.4918  0.4225  1.2574  0.3351  12.155  1.7378 11.173  1.4994 0.9818974      2.295271  
1 1 1 -17 15 10 o 31.220  1.7753 9.6705  0.7470  11.690  1.9148  8.3784  1.2247  33.721  2.8391 28.719  2.1323 5.001926       3.550670  
1 1 1 -17 15 11 o 18.059  2.1006 3.4925  0.4991  3.1311  1.1521  3.7688  0.8807  16.938  3.5183 19.181  2.2958 -2.243244      4.201108  
1 1 1 -17 15 12 o 12.646  1.7745 1.8051  0.2863  1.1606  0.7186  2.2319  0.4760  10.447  3.1661 14.845  1.6033 -4.397450      3.548922  
1 1 1 -17 15 13 o 15.096  1.4394 2.2772  0.2793  2.6122  0.7745  2.0882  0.4369  15.851  2.4429 14.340  1.5232 1.510777       2.878888  
1 1 1 -17 15 14 o 14.532  1.9421 2.3102  0.3744  2.0804  0.8758  2.4818  0.6539  13.593  3.2590 15.472  2.1132 -1.879495      3.884133  
1 1 1 -17 15 15 o 6.1237  1.5658 0.3347  0.1708  0.4160  0.3992  0.2739  0.2984  6.6485  2.3717 5.5988  2.0451 1.049726       3.131685  
1 1 1 -17 15 16 f 25.119  1.9927 6.9564  0.6789  7.3807  1.6411  6.6571  1.1579  25.367  3.2348 24.872  2.3278 0.4947395      3.985339  
1 1 1 -17 15 17 o 9.7620  1.7130 1.0838  0.2220  1.0176  0.6318  1.1197  0.3422  9.2210  2.9966 10.303  1.6605 -1.082092      3.425918  
1 1 1 -17 15 18 o 7.4759  2.6548 0.0000  0.0000  ?       ?       0.6436  0.4997  ?       ?      7.4759  2.6548 ?              ?         
1 1 1 -17 15 19 o 6.5681  2.4562 0.0000  0.0000  ?       ?       0.5029  0.4343  ?       ?      6.5681  2.4562 ?              ?         
1 1 1 -17 16 1  o 11.770  1.4559 1.3565  0.2289  2.0221  0.5790  0.9214  0.3786  14.163  2.0439 9.3768  2.0738 4.786328       2.911758  
1 1 1 -17 16 2  o 19.078  1.4408 3.6548  0.3867  4.2582  0.8257  3.1232  0.7273  20.556  2.0085 17.600  2.0663 2.955433       2.881549  
1 1 1 -17 16 3  o 7.1183  1.2824 0.5092  0.1361  0.2462  0.2472  0.8314  0.3029  5.2973  1.8687 8.9393  1.7566 -3.642037      2.564712  
1 1 1 -17 16 4  o 58.694  2.2294 35.418  1.8053  37.483  3.2753  32.882  4.0225  60.773  2.6947 56.615  3.5525 4.157745       4.458858  
1 1 1 -17 16 5  o 66.914  1.8797 45.475  1.7764  44.245  3.6224  46.659  3.4858  65.993  2.7446 67.835  2.5693 -1.842133      3.759494  
1 1 1 -17 16 6  o 55.705  2.2342 31.610  1.7533  34.270  3.7597  29.287  3.2853  57.856  3.2492 53.553  3.0673 4.303631       4.468322  
1 1 1 -17 16 7  o 11.875  1.3779 1.4427  0.2263  1.3084  0.4373  1.5866  0.4689  11.210  2.0245 12.540  1.8698 -1.329620      2.755854  
1 1 1 -17 16 8  f 20.121  1.3431 3.8832  0.3548  3.1797  0.5556  5.1266  0.9819  17.765  1.5638 22.478  2.1841 -4.712849      2.686225  
1 1 1 -17 16 9  o 32.452  1.3597 10.656  0.6232  10.399  1.2018  10.934  1.2944  32.055  1.8745 32.849  1.9702 -0.7937241     2.719485  
1 1 1 -17 16 10 o 27.221  1.5471 7.5450  0.5952  7.9001  1.2223  7.2080  1.1601  27.843  2.1950 26.599  2.1807 1.244194       3.094104  
1 1 1 -17 16 11 f 35.609  1.9166 13.096  0.9640  14.086  1.9726  12.150  1.8854  36.941  2.6699 34.276  2.7503 2.664375       3.833143  
1 1 1 -17 16 12 o 7.3438  1.5339 0.5392  0.1865  0.2036  0.3954  0.8387  0.3529  5.8110  2.2993 8.8765  2.0309 -3.065520      3.067788  
1 1 1 -17 16 13 o 35.386  2.8884 14.206  1.2295  13.001  3.4294  14.879  1.9166  33.050  5.1882 37.723  2.5404 -4.672585      5.776761  
1 1 1 -17 16 14 o 24.745  1.9070 6.4391  0.6592  7.7414  1.4988  5.4165  1.1769  26.898  2.7861 22.592  2.6047 4.305281       3.813996  
1 1 1 -17 16 15 o 12.725  1.4591 1.7041  0.2506  1.8378  0.5821  1.6029  0.4401  13.004  2.3216 12.445  1.7681 0.5588570      2.918246  
1 1 1 -17 16 16 f 6.2016  1.6565 0.3114  0.1912  0.1309  0.5607  0.4048  0.2901  6.1792  2.6179 6.2239  2.0305 -0.4467964E-01 3.313029  
1 1 1 -17 16 17 o 14.666  2.1546 2.4292  0.3946  3.8197  1.1546  1.7072  0.5995  17.275  3.4640 12.058  2.5631 5.216493       4.309106  
1 1 1 -17 16 18 o 6.0156  1.8449 0.0000  0.0000  ?       ?       0.4080  0.2430  ?       ?      6.0156  1.8449 ?              ?         
1 1 1 -17 17 1  o 30.105  1.3754 9.0957  0.5831  8.3572  1.0883  9.9480  1.2560  28.801  1.8894 31.409  1.9994 -2.607790      2.750893  
1 1 1 -17 17 2  o 38.843  1.7437 15.286  0.9488  15.212  2.0566  15.349  1.7614  38.716  2.6560 38.969  2.2600 -0.2528648     3.487403  
1 1 1 -17 17 3  o 51.041  1.7654 26.553  1.2591  28.474  2.3801  24.394  2.6732  53.078  2.2421 49.004  2.7276 4.074314       3.530828  
1 1 1 -17 17 4  f 40.490  1.3268 16.479  0.7458  16.143  1.3348  16.904  1.6904  40.057  1.6661 40.923  2.0653 -0.8662872     2.653573  
1 1 1 -17 17 5  o 70.857  3.0664 52.391  3.0687  52.869  6.3379  51.942  5.9492  71.086  4.4579 70.628  4.2117 0.4576569      6.132799  
1 1 1 -17 17 6  o 46.317  1.6273 21.757  1.0557  21.853  1.9590  21.643  2.2895  46.479  2.1074 46.154  2.4803 0.3254433      3.254699  
1 1 1 -17 17 7  o 7.5514  1.4079 0.5862  0.1528  0.7792  0.3423  0.4307  0.2759  8.6040  2.0212 6.4987  1.9604 2.105336       2.815742  
1 1 1 -17 17 8  o 10.560  1.3096 1.0472  0.1626  0.8447  0.2353  1.5002  0.5263  9.1651  1.2835 11.954  2.2832 -2.789261      2.619253  
1 1 1 -17 17 9  o 35.734  1.8325 13.081  0.9259  12.732  1.8427  13.434  1.8611  35.247  2.6139 36.221  2.5690 -0.9738541     3.665059  
1 1 1 -17 17 10 o 43.691  2.3199 19.798  1.3826  21.842  3.3562  18.366  2.3510  45.293  3.7050 42.089  2.7929 3.203854       4.639797  
1 1 1 -17 17 11 o 30.632  2.2640 9.9995  0.8862  9.3405  2.3091  10.410  1.4382  29.416  3.9249 31.848  2.2579 -2.432283      4.528011  
1 1 1 -17 17 12 o 22.879  1.5999 5.4107  0.5173  5.4891  1.0623  5.3363  1.0082  23.026  2.3068 22.733  2.2176 0.2933044      3.199866  
1 1 1 -17 17 13 o 25.774  1.7866 6.9299  0.6289  7.3449  1.5036  6.6315  1.0811  26.254  2.8636 25.294  2.1370 0.9603672      3.573112  
1 1 1 -17 17 14 o 24.009  2.0749 6.1468  0.6675  6.9122  1.6913  5.6478  1.1026  24.899  3.3962 23.119  2.3847 1.779982       4.149797  
1 1 1 -17 17 15 o 15.127  2.3394 2.6656  0.4810  2.7168  1.0795  2.6245  0.8676  15.048  3.6247 15.206  2.9583 -0.1587858     4.678705  
1 1 1 -17 17 16 o 6.3135  1.3935 0.3780  0.1569  0.7165  0.3197  0.0517  0.3083  8.0295  1.9969 4.5975  1.9441 3.432020       2.786980  
1 1 1 -17 17 17 o 15.821  2.3076 3.1921  0.4975  3.3446  1.0588  3.0569  0.9384  16.025  3.4059 15.618  3.1146 0.4072819      4.615273  
1 1 1 -17 17 18 o 12.339  2.5906 0.0000  0.0000  ?       ?       1.8993  0.6190  ?       ?      12.339  2.5906 ?              ?         
1 1 1 -17 18 1  o 37.128  1.5882 13.959  0.8285  13.728  1.7629  14.165  1.5630  36.808  2.3947 37.449  2.0869 -0.6409569     3.176455  
1 1 1 -17 18 2  o 43.125  1.6579 18.810  1.0077  19.336  2.1328  18.339  1.9102  43.673  2.4418 42.577  2.2433 1.096260       3.315861  
1 1 1 -17 18 3  o 54.922  1.8619 30.650  1.4450  30.211  2.8137  31.114  2.9707  54.536  2.5797 55.308  2.6856 -0.7725487     3.723844  
1 1 1 -17 18 4  o 30.623  1.4078 9.4821  0.6052  9.6396  1.1385  9.3035  1.2921  30.916  1.8413 30.329  2.1301 0.5871105      2.815632  
1 1 1 -17 18 5  o 6.5442  1.3913 0.4143  0.1314  0.3103  0.2108  0.5864  0.3487  5.5570  1.7211 7.5315  2.1866 -1.974484      2.782694  
1 1 1 -17 18 6  o 42.711  1.5958 18.401  0.9500  19.870  2.1525  17.240  1.7005  44.171  2.4366 41.250  2.0612 2.920959       3.191503  
1 1 1 -17 18 7  o 75.414  3.6836 62.071  3.9269  61.475  7.7064  62.691  8.0072  75.143  5.1278 75.684  5.2898 -0.5413742     7.367273  
1 1 1 -17 18 8  o 25.189  1.4489 6.4611  0.5049  6.6266  0.9100  6.2547  1.1343  25.599  1.7775 24.780  2.2887 0.8190231      2.897847  
1 1 1 -17 18 9  o 28.008  1.4559 8.0502  0.5679  9.9389  1.1669  6.2597  1.1063  31.278  1.8653 24.738  2.2359 6.540003       2.911863  
1 1 1 -17 18 10 o 18.246  1.7264 3.2770  0.4063  4.0446  1.1428  2.8535  0.6305  19.735  2.8953 16.757  1.8812 2.978283       3.452813  
1 1 1 -17 18 11 o 33.803  1.7446 11.938  0.8244  12.992  1.5762  10.781  1.7286  35.497  2.2202 32.108  2.6918 3.388737       3.489276  
1 1 1 -17 18 12 o 28.284  1.9915 8.4243  0.7849  8.7429  1.7571  8.1671  1.4186  28.624  3.0693 27.944  2.5383 0.6795940      3.982910  
1 1 1 -17 18 13 o 7.3786  1.7972 0.5275  0.2182  0.6186  0.5502  0.4675  0.3617  7.9393  2.7890 6.8179  2.2674 1.121419       3.594402  
1 1 1 -17 18 14 o 10.453  1.5788 1.2377  0.2340  0.6341  0.5059  1.7571  0.4354  7.8511  2.6815 13.055  1.6674 -5.203900      3.157629  
1 1 1 -17 18 15 o 6.9619  1.4959 0.5246  0.1602  0.5066  0.3317  0.5413  0.3097  6.8713  2.1651 7.0525  2.0647 -0.1812263     2.991808  
1 1 1 -17 18 16 o 11.081  1.9968 1.4747  0.3110  1.4704  0.7013  1.4782  0.5588  10.902  3.0805 11.260  2.5415 -0.3578863     3.993530  
1 1 1 -17 18 17 o 11.333  1.8358 1.6207  0.2920  1.1045  0.7118  1.9798  0.4952  9.2005  3.1780 13.466  1.8388 -4.265362      3.671587  
1 1 1 -17 18 18 o 13.848  1.8912 0.0000  0.0000  ?       ?       2.1815  0.5238  ?       ?      13.848  1.8912 ?              ?         
1 1 1 -17 19 1  o 18.690  1.3742 3.4765  0.3579  2.9580  0.6324  4.1526  0.8247  17.118  1.8472 20.262  2.0351 -3.143885      2.748444  
1 1 1 -17 19 2  o 25.986  1.4619 6.8675  0.5269  7.1677  0.9623  6.5043  1.1647  26.653  1.8053 25.319  2.3000 1.333744       2.923871  
1 1 1 -17 19 3  o 39.695  1.3631 15.931  0.7537  15.992  1.3728  15.857  1.6714  39.821  1.7237 39.569  2.1120 0.2517204      2.726110  
1 1 1 -17 19 4  o 63.632  2.7295 42.287  2.4545  40.546  4.7731  44.130  5.0531  62.306  3.8304 64.958  3.8895 -2.652294      5.458914  
1 1 1 -17 19 5  o 37.549  1.6934 14.361  0.8928  14.382  1.9176  14.342  1.6706  37.528  2.5549 37.570  2.2233 -0.4162979E-01 3.386801  
1 1 1 -17 19 6  o 20.528  1.4145 4.2789  0.4096  3.9264  0.8196  4.6310  0.8187  19.670  2.0833 21.387  1.9140 -1.716612      2.829077  
1 1 1 -17 19 7  o 12.560  1.4721 1.5663  0.2486  2.0968  0.6193  1.2106  0.4153  14.362  2.1562 10.758  2.0049 3.603482       2.944275  
1 1 1 -17 19 8  f 6.5057  1.3398 0.4084  0.1350  0.1995  0.2364  0.6865  0.3147  4.9541  1.8194 8.0574  1.9672 -3.103287      2.679599  
1 1 1 -17 19 9  o 45.430  1.8535 21.317  1.1858  22.178  2.2906  20.392  2.4586  46.462  2.4650 44.397  2.7688 2.065224       3.707088  
1 1 1 -17 19 10 o 18.809  1.3176 3.5827  0.3481  4.1267  0.7642  3.1276  0.6393  20.102  1.9008 17.515  1.8251 2.587534       2.635159  
1 1 1 -17 19 11 o 11.383  1.7363 1.2970  0.2412  1.7777  0.7313  1.0604  0.3598  12.737  2.9301 10.029  1.8637 2.707857       3.472543  
1 1 1 -17 19 12 o 7.6516  1.5678 0.6037  0.1635  0.5213  0.5211  0.6414  0.2382  7.5089  2.7066 7.7943  1.5830 -0.2853622     3.135510  
1 1 1 -17 19 13 f 25.926  2.2125 7.2827  0.7650  7.9085  1.9328  6.8728  1.2661  26.411  3.6590 25.441  2.4884 0.9702778      4.424921  
1 1 1 -17 19 14 o 20.573  1.9654 4.6367  0.5440  4.5150  1.3007  4.7243  0.9352  20.021  3.2483 21.124  2.2136 -1.103323      3.930861  
1 1 1 -17 19 15 o 5.6152  1.4654 0.2834  0.1522  0.2513  0.2785  0.3221  0.3357  5.3282  1.9720 5.9023  2.1680 -0.5741091     2.930713  
1 1 1 -17 19 16 f 10.280  1.5657 1.2469  0.2308  1.7723  0.4425  0.6741  0.4823  12.881  1.7177 7.6793  2.6183 5.201884       3.131411  
1 1 1 -17 19 17 o 14.690  4.9426 0.0000  0.0000  ?       ?       4.3806  1.7188  ?       ?      14.690  4.9426 ?              ?         
1 1 1 -17 20 1  o 9.9875  1.4584 1.0225  0.2028  1.3537  0.4447  0.7450  0.3727  11.565  1.9225 8.4100  2.1935 3.155107       2.916712  
1 1 1 -17 20 2  o 6.5248  1.5289 0.4044  0.1633  0.5156  0.3647  0.3141  0.2958  7.1684  2.2716 5.8812  2.0471 1.287196       3.057894  
1 1 1 -17 20 3  o 39.447  1.9513 15.825  1.0757  14.508  1.9345  17.474  2.4231  37.680  2.5670 41.215  2.9396 -3.535152      3.902639  
1 1 1 -17 20 4  o 22.204  1.2521 5.0604  0.3808  5.6197  0.6947  4.3820  0.8427  23.619  1.4707 20.789  2.0269 2.830484       2.504214  
1 1 1 -17 20 5  o 22.868  1.3556 5.2567  0.4333  4.8602  0.7809  5.7509  0.9736  21.926  1.7807 23.809  2.0446 -1.883408      2.711267  
1 1 1 -17 20 6  o 12.180  1.0212 1.4967  0.1749  1.4643  0.3699  1.5258  0.3317  12.048  1.5353 12.311  1.3470 -0.2627125     2.042410  
1 1 1 -17 20 7  o 46.333  1.8325 22.105  1.1997  23.481  2.4667  20.802  2.3357  47.740  2.5835 44.926  2.5994 2.813461       3.664914  
1 1 1 -17 20 8  o 20.659  1.4199 4.3978  0.4019  4.7617  0.7257  3.9461  0.9010  21.685  1.6732 19.633  2.2946 2.052034       2.839833  
1 1 1 -17 20 9  o 23.073  1.3130 5.4993  0.4195  6.3396  0.8022  4.5784  0.8792  25.001  1.6044 21.145  2.0789 3.855602       2.625990  
1 1 1 -17 20 10 o 43.450  2.7035 20.916  1.6206  23.328  3.0391  18.159  3.4723  46.692  3.2544 40.208  4.3179 6.484268       5.406962  
1 1 1 -17 20 11 o 31.901  1.9184 10.699  0.8511  11.192  1.9237  10.307  1.5265  32.391  2.9695 31.411  2.4298 0.9802132      3.836875  
1 1 1 -17 20 12 o 42.157  2.7108 19.857  1.5567  22.393  3.7922  18.091  2.6407  43.701  4.3387 40.612  3.2511 3.089081       5.421651  
1 1 1 -17 20 13 o 12.697  1.6936 1.7600  0.2928  1.6845  0.5707  1.8397  0.6013  12.417  2.3832 12.977  2.4070 -0.5603752     3.387282  
1 1 1 -17 20 14 o 9.3777  1.9335 0.9920  0.2634  1.0288  0.6649  0.9678  0.4362  9.4661  3.0740 9.2894  2.3459 0.1767302      3.866937  
1 1 1 -17 20 15 o 12.523  1.7494 1.7861  0.2939  1.7724  0.6905  1.7963  0.5116  12.141  2.8830 12.905  1.9823 -0.7639341     3.498719  
1 1 1 -17 20 16 o 17.296  2.6311 4.0637  0.6168  4.6977  1.3998  3.5642  1.1028  18.209  3.9543 16.382  3.4718 1.827188       5.262133  
1 1 1 -17 20 17 o 7.7152  1.7041 0.0000  0.0000  ?       ?       0.6764  0.2559  ?       ?      7.7152  1.7041 ?              ?         
1 1 1 -17 21 1  o 43.859  1.5780 19.687  0.9378  20.311  1.6258  18.837  2.2162  44.812  1.8140 42.906  2.5826 1.905651       3.156036  
1 1 1 -17 21 2  o 21.752  1.3873 4.8275  0.4225  4.1446  0.8574  5.4911  0.8331  20.200  2.1221 23.304  1.7875 -3.103519      2.774623  
1 1 1 -17 21 3  o 17.382  1.3739 3.0173  0.3333  2.5289  0.5923  3.6457  0.7620  15.805  1.8739 18.959  2.0096 -3.154240      2.747756  
1 1 1 -17 21 4  f 25.533  1.1822 6.5746  0.4245  6.4038  0.7942  6.7708  0.9120  25.191  1.5763 25.874  1.7624 -0.6825352     2.364472  
1 1 1 -17 21 5  o 25.927  1.5484 6.9146  0.5589  7.6026  1.0577  6.1436  1.1852  27.363  1.9327 24.492  2.4196 2.870405       3.096771  
1 1 1 -17 21 6  o 10.067  1.2013 1.0604  0.1607  0.5743  0.2952  1.6410  0.3527  7.3811  1.9647 12.753  1.3827 -5.371637      2.402523  
1 1 1 -17 21 7  o 8.1150  1.4069 0.6962  0.1690  0.3664  0.3352  1.0316  0.3409  6.2908  2.1800 9.9393  1.7791 -3.648455      2.813797  
1 1 1 -17 21 8  o 31.805  1.5975 10.483  0.7086  11.578  1.3530  9.2785  1.4879  33.654  2.0101 29.955  2.4835 3.698450       3.195045  
1 1 1 -17 21 9  o 13.203  1.2434 1.7718  0.2314  1.9690  0.4934  1.5978  0.4357  13.889  1.7763 12.517  1.7403 1.372395       2.486779  
1 1 1 -17 21 10 o 25.927  1.5977 6.9657  0.5849  7.5906  1.2030  6.3744  1.1382  27.073  2.2217 24.780  2.2967 2.292719       3.195417  
1 1 1 -17 21 11 o 11.829  1.6170 1.5233  0.2618  1.0006  0.5223  2.0485  0.5249  9.5572  2.6446 14.100  1.8614 -4.542924      3.234023  
1 1 1 -17 21 12 f 5.7956  1.5855 0.2101  0.1490  0.5393  0.5221  0.0787  0.2084  7.5171  2.7092 4.0740  1.6477 3.443126       3.170905  
1 1 1 -17 21 13 o 24.009  2.7251 6.7598  0.8510  7.6059  2.1419  6.2020  1.4121  24.414  4.5561 23.604  2.9911 0.8095512      5.450211  
1 1 1 -17 21 14 f 15.947  2.0641 2.9358  0.4545  3.3986  0.9664  2.5249  0.8580  17.310  2.7913 14.584  3.0413 2.726457       4.128107  
1 1 1 -17 21 15 o 5.9170  1.5813 0.3205  0.1797  0.3463  0.3178  0.2870  0.4135  5.8867  2.1144 5.9474  2.3518 -0.6069279E-01 3.162592  
1 1 1 -17 21 16 o 6.6562  1.3097 0.5087  0.1270  0.4111  0.3284  0.5702  0.2071  6.1221  2.1542 7.1904  1.4901 -1.068355      2.619384  
1 1 1 -17 22 1  o 25.522  1.4556 6.7106  0.5132  7.3954  0.9514  5.9087  1.1142  27.014  1.7610 24.030  2.3183 2.983749       2.911273  
1 1 1 -17 22 2  f 10.624  1.2239 1.1740  0.1752  0.8229  0.3357  1.5571  0.3664  8.8287  1.9534 12.420  1.4750 -3.591426      2.447762  
1 1 1 -17 22 3  o 11.033  1.6891 1.2583  0.2411  1.4615  0.6367  1.1344  0.3880  11.664  2.7674 10.402  1.9373 1.261596       3.378134  
1 1 1 -17 22 4  o 18.120  1.3851 3.3390  0.3546  3.1667  0.6857  3.5236  0.7343  17.639  1.9437 18.601  1.9739 -0.9623547     2.770240  
1 1 1 -17 22 5  o 30.870  1.8225 9.7722  0.7880  10.418  1.7435  9.2397  1.4377  31.735  2.7470 30.006  2.3957 1.728401       3.644933  
1 1 1 -17 22 6  o 26.438  1.2967 7.1009  0.4845  7.4941  0.9802  6.7166  0.9580  27.169  1.8039 25.708  1.8632 1.460972       2.593362  
1 1 1 -17 22 7  o 36.308  1.8587 13.724  0.9468  13.930  1.7777  13.489  2.0258  36.706  2.4215 35.911  2.8206 0.7952309      3.717473  
1 1 1 -17 22 8  o 17.020  1.3413 2.8530  0.3098  3.7448  0.7912  2.2789  0.5093  19.085  2.0729 14.955  1.7027 4.129996       2.682563  
1 1 1 -17 22 9  o 16.263  1.4543 2.7090  0.3307  3.3843  0.7197  2.1347  0.6120  18.145  1.9832 14.381  2.1277 3.763604       2.908624  
1 1 1 -17 22 10 o 8.3537  1.4775 0.7526  0.1742  0.6934  0.3655  0.8065  0.3329  8.0315  2.2079 8.6759  1.9639 -0.6444197     2.954923  
1 1 1 -17 22 11 o 12.818  1.4543 1.7419  0.2547  1.8583  0.4854  1.6133  0.5359  13.416  1.8092 12.221  2.2774 1.195715       2.908502  
1 1 1 -17 22 12 o 9.5013  1.6150 0.9683  0.2119  1.2897  0.4957  0.7283  0.3702  10.833  2.3539 8.1693  2.2118 2.663850       3.229974  
1 1 1 -17 22 13 o 6.5293  1.3345 0.4610  0.1300  0.4458  0.2749  0.4746  0.2467  6.4451  1.9595 6.6136  1.8121 -0.1684594     2.668956  
1 1 1 -17 22 14 o 16.777  2.4703 3.6456  0.5387  3.0857  1.3620  4.0120  0.8912  14.560  4.3481 18.993  2.3460 -4.432770      4.940637  
1 1 1 -17 22 15 o 7.6600  2.0027 0.5974  0.2283  1.0206  0.8406  0.4396  0.3135  8.9904  3.4042 6.3295  2.1108 2.660860       4.005477  
1 1 1 -17 22 16 o 7.7262  2.2665 0.0000  0.0000  ?       ?       0.7254  0.3728  ?       ?      7.7262  2.2665 ?              ?         
1 1 1 -17 23 1  o 25.949  1.4142 6.8618  0.5001  6.9017  0.8676  6.8075  1.1805  26.109  1.6616 25.789  2.2888 0.3205452      2.828306  
1 1 1 -17 23 2  o 44.487  1.9137 20.444  1.2037  20.474  2.3825  20.415  2.4330  44.536  2.6748 44.439  2.7375 0.9719086E-01  3.827345  
1 1 1 -17 23 3  o 36.218  1.7297 13.469  0.8835  13.560  1.8488  13.386  1.6922  36.296  2.5469 36.141  2.3411 0.1546478      3.459417  
1 1 1 -17 23 4  f 8.1718  1.2836 0.7031  0.1479  0.8718  0.2824  0.5175  0.3106  9.2860  1.5208 7.0575  2.0684 2.228497       2.567263  
1 1 1 -17 23 5  o 15.394  1.2776 2.4085  0.2774  2.3340  0.5276  2.4910  0.5849  15.153  1.7408 15.635  1.8704 -0.4819908     2.555153  
1 1 1 -17 23 6  o 8.1545  1.3710 0.6429  0.1546  1.2126  0.4130  0.3019  0.2472  10.716  2.0013 5.5926  1.8743 5.123698       2.741944  
1 1 1 -17 23 7  o 11.024  1.2541 1.2576  0.1902  1.0768  0.3667  1.4525  0.3953  10.105  1.8848 11.944  1.6549 -1.838864      2.508199  
1 1 1 -17 23 8  o 38.279  1.9592 15.462  1.0600  15.320  2.1510  15.599  2.0899  38.066  2.8254 38.491  2.7148 -0.4256287     3.918307  
1 1 1 -17 23 9  o 6.4069  1.4000 0.4251  0.1396  0.4396  0.2809  0.4108  0.2775  6.4975  1.9816 6.3164  1.9782 0.1810827      2.800036  
1 1 1 -17 23 10 o 12.057  1.5400 1.5491  0.2550  1.6608  0.4919  1.4289  0.5296  12.660  1.9427 11.453  2.3899 1.207053       3.079914  
1 1 1 -17 23 11 o 8.8859  1.6681 0.8454  0.2168  1.2336  0.4879  0.5351  0.3900  10.593  2.3637 7.1792  2.3544 3.413515       3.336245  
1 1 1 -17 23 12 o 7.6248  1.6144 0.6321  0.1840  0.6205  0.4474  0.6402  0.3127  7.6096  2.5216 7.6400  2.0165 -0.3037930E-01 3.228757  
1 1 1 -17 23 13 o 21.432  3.0732 6.2572  0.8942  6.6272  1.9435  5.9419  1.6564  21.630  4.6272 21.235  4.0456 0.3948517      6.146360  
1 1 1 -17 23 14 o 9.8839  1.5752 1.0078  0.2391  0.2431  0.3919  2.2048  0.6134  5.6866  2.2760 14.081  2.1782 -8.394503      3.150352  
1 1 1 -17 23 15 o 7.4003  1.6117 0.6254  0.1680  0.7240  0.5176  0.5780  0.2488  7.6715  2.7041 7.1292  1.7544 0.5423307      3.223379  
1 1 1 -17 24 1  o 14.436  1.1535 2.1033  0.2341  2.4391  0.5083  1.8166  0.4340  15.497  1.6401 13.376  1.6223 2.121001       2.306947  
1 1 1 -17 24 2  o 40.892  2.1716 17.640  1.2238  17.648  2.1731  17.629  2.8015  41.182  2.6384 40.602  3.4499 0.5799446      4.343144  
1 1 1 -17 24 3  o 11.759  1.2288 1.4092  0.2038  1.2786  0.4024  1.5433  0.4131  11.199  1.7965 12.319  1.6769 -1.119712      2.457515  
1 1 1 -17 24 4  o 12.857  1.2193 1.6968  0.2181  2.1054  0.4476  1.3087  0.4252  14.400  1.5541 11.314  1.8792 3.086154       2.438597  
1 1 1 -17 24 5  o 16.186  1.3361 2.6896  0.3024  2.7890  0.5651  2.5752  0.6506  16.542  1.7080 15.829  2.0550 0.7133322      2.672129  
1 1 1 -17 24 6  o 11.076  1.2581 1.2724  0.1903  1.2519  0.4130  1.2900  0.3530  10.888  1.9689 11.264  1.5668 -0.3760157     2.516190  
1 1 1 -17 24 7  o 9.1257  1.3803 0.8830  0.1725  0.7627  0.3245  1.0195  0.3681  8.4515  1.9567 9.7998  1.9472 -1.348278      2.760509  
1 1 1 -17 24 8  o 16.878  1.3161 2.9327  0.3141  3.0037  0.6364  2.8635  0.6202  17.079  1.8631 16.677  1.8595 0.4023724      2.632255  
1 1 1 -17 24 9  o 34.974  2.4275 13.578  1.1916  14.075  2.5827  13.151  2.2124  35.331  3.6550 34.617  3.1955 0.7141800      4.854924  
1 1 1 -17 24 10 o 5.4237  1.4111 0.2501  0.1369  0.2617  0.3468  0.2426  0.2260  5.7457  2.1834 5.1017  1.7881 0.6439829      2.822140  
1 1 1 -17 24 11 o 8.7839  1.6043 0.8549  0.2007  0.8947  0.4111  0.8169  0.3921  8.9781  2.2836 8.5897  2.2541 0.3884201      3.208683  
1 1 1 -17 24 12 o 8.8085  1.5752 0.8718  0.1963  0.8936  0.4028  0.8511  0.3831  8.9070  2.2571 8.7101  2.1977 0.1968918      3.150340  
1 1 1 -17 24 13 o 13.950  2.1431 2.3466  0.3985  2.7309  0.9661  2.0769  0.6783  14.619  3.3709 13.282  2.6474 1.336997       4.286222  
1 1 1 -17 24 14 o 9.0735  1.4897 0.9649  0.1862  0.8305  0.4235  1.0704  0.3325  8.3259  2.4070 9.8211  1.7560 -1.495152      2.979464  
1 1 1 -17 24 15 o 6.6716  1.8847 0.0000  0.0000  ?       ?       0.5179  0.2626  ?       ?      6.6716  1.8847 ?              ?         
1 1 1 -17 25 1  o 18.510  1.5760 3.5511  0.4094  4.1351  0.8344  2.9886  0.8036  20.047  2.0810 16.973  2.3675 3.074278       3.152071  
1 1 1 -17 25 2  o 18.295  1.4284 3.3948  0.3550  3.1727  0.5997  3.7171  0.8702  17.643  1.6995 18.948  2.2962 -1.305916      2.856704  
1 1 1 -17 25 3  o 5.3280  1.3079 0.2411  0.1275  0.0839  0.2643  0.3876  0.2463  4.5290  1.8464 6.1271  1.8528 -1.598142      2.615786  
1 1 1 -17 25 4  o 15.439  1.2133 2.3861  0.2527  2.7023  0.6358  2.1775  0.4195  16.225  1.9594 14.653  1.4314 1.571931       2.426593  
1 1 1 -17 25 5  o 17.085  1.4822 3.0106  0.3577  2.8057  0.6957  3.2275  0.7364  16.483  2.1104 17.686  2.0818 -1.203178      2.964360  
1 1 1 -17 25 6  o 15.561  1.1931 2.4692  0.2618  2.2707  0.4947  2.6924  0.5562  14.905  1.6595 16.218  1.7148 -1.313055      2.386279  
1 1 1 -17 25 7  o 16.058  1.2349 2.6632  0.2757  2.4932  0.6009  2.8072  0.5093  15.534  1.9343 16.582  1.5357 -1.047905      2.469738  
1 1 1 -17 25 8  o 18.590  1.8514 3.6888  0.4864  3.6607  0.9912  3.7158  0.9550  18.493  2.6800 18.687  2.5551 -0.1945076     3.702831  
1 1 1 -17 25 9  o 5.2003  1.3062 0.2457  0.1200  0.2146  0.2203  0.2829  0.2635  4.9076  1.7606 5.4929  1.9301 -0.5852866     2.612465  
1 1 1 -17 25 10 o 4.6664  1.2179 0.1562  0.1081  0.3211  0.2509  0.0315  0.1898  5.6562  1.8883 3.6766  1.5387 1.979639       2.435871  
1 1 1 -17 25 11 o 16.643  1.8549 2.9338  0.4069  2.0700  0.6521  4.3672  1.0820  13.558  2.4987 19.729  2.7423 -6.170832      3.709897  
1 1 1 -17 25 12 o 11.835  1.4805 1.5581  0.2392  1.8828  0.4830  1.2396  0.4739  13.276  1.8190 10.394  2.3365 2.881775       2.961026  
1 1 1 -17 25 13 f 8.0166  1.3689 0.6981  0.1447  0.8973  0.3849  0.5782  0.2318  8.7974  2.1927 7.2358  1.6395 1.561655       2.737877  
1 1 1 -17 25 14 o 7.5711  1.5579 0.6245  0.1496  0.9078  0.5040  0.5049  0.2129  8.4373  2.6701 6.7048  1.6060 1.732552       3.115859  
1 1 1 -17 26 1  o 14.501  1.2650 2.0953  0.2486  1.8074  0.4114  2.5349  0.6285  13.322  1.5442 15.680  2.0041 -2.357875      2.530015  
1 1 1 -17 26 2  o 10.844  1.4769 1.1019  0.1903  0.7558  0.2750  1.8796  0.6179  8.4612  1.6846 13.227  2.4263 -4.765726      2.953770  
1 1 1 -17 26 3  o 19.863  1.5519 4.0922  0.4355  3.8976  0.8424  4.3006  0.9017  19.382  2.1732 20.345  2.2160 -0.9628029     3.103799  
1 1 1 -17 26 4  o 24.373  1.7411 6.2331  0.5978  6.3832  1.2673  6.0992  1.1315  24.595  2.5764 24.151  2.3426 0.4435120      3.482164  
1 1 1 -17 26 5  o 19.962  1.6306 4.1752  0.4593  3.8278  0.9100  4.5292  0.9276  19.093  2.3831 20.832  2.2263 -1.738998      3.261231  
1 1 1 -17 26 6  o 17.900  1.5092 3.3263  0.3801  2.8518  0.7140  3.8665  0.8127  16.531  2.1594 19.268  2.1088 -2.736387      3.018350  
1 1 1 -17 26 7  o 11.889  1.5003 1.5636  0.2373  0.9749  0.4865  2.1244  0.4633  9.3969  2.5315 14.381  1.6110 -4.984184      3.000603  
1 1 1 -17 26 8  o 7.0814  1.3931 0.5279  0.1363  0.5434  0.3721  0.5189  0.2150  7.1888  2.2961 6.9740  1.5783 0.2148385      2.786245  
1 1 1 -17 26 9  o 23.225  2.0533 6.0041  0.6732  5.5307  1.3254  6.4927  1.3682  22.231  2.9810 24.219  2.8246 -1.988003      4.106687  
1 1 1 -17 26 10 o 6.8748  1.5269 0.4921  0.1678  0.7118  0.3734  0.3128  0.3048  7.9906  2.2446 5.7590  2.0705 2.231612       3.053705  
1 1 1 -17 26 11 o 6.7569  1.3751 0.4883  0.1357  0.6728  0.3272  0.3575  0.2318  7.7350  2.0724 5.7787  1.8079 1.956220       2.750137  
1 1 1 -17 26 12 o 6.8039  1.3415 0.4432  0.1142  0.8576  0.3851  0.2685  0.1623  8.6021  2.2230 5.0057  1.5022 3.596368       2.682943  
1 1 1 -17 26 13 o 5.3145  1.3280 0.2901  0.1225  0.3441  0.2836  0.2489  0.2157  5.6816  2.0018 4.9475  1.7455 0.7340178      2.655945  
1 1 1 -17 26 14 o 7.1840  1.4468 0.5875  0.1436  0.8544  0.3937  0.4343  0.2260  8.2467  2.3007 6.1212  1.7548 2.125512       2.893568  
1 1 1 -17 27 1  o 9.9665  1.3852 1.0595  0.1870  1.0770  0.4041  1.0445  0.3481  10.007  2.0875 9.9256  1.8214 0.8181000E-01  2.770405  
1 1 1 -17 27 2  o 15.103  1.3503 2.3382  0.2816  2.2068  0.4926  2.5136  0.6573  14.667  1.6793 15.539  2.1151 -0.8721142     2.700680  
1 1 1 -17 27 3  o 15.437  1.4334 2.4455  0.3082  2.1862  0.5461  2.7815  0.7075  14.549  1.8767 16.325  2.1670 -1.775766      2.866737  
1 1 1 -17 27 4  o 13.457  1.2996 1.8601  0.2460  2.1535  0.5308  1.6066  0.4586  14.441  1.8377 12.474  1.8382 1.967912       2.599216  
1 1 1 -17 27 5  o 5.4380  1.2928 0.2853  0.1177  0.3613  0.2530  0.2192  0.2201  5.9369  1.8933 4.9390  1.7610 0.9978604      2.585688  
1 1 1 -17 27 6  o 7.7735  1.0458 0.6386  0.1115  0.4942  0.2256  0.7798  0.2205  6.7931  1.6699 8.7538  1.2594 -1.960678      2.091615  
1 1 1 -17 27 7  o 5.0809  1.2724 0.2348  0.1143  0.2833  0.2438  0.1921  0.2150  5.4190  1.8611 4.7427  1.7357 0.6762209      2.544867  
1 1 1 -17 27 8  o 15.292  1.8238 2.5760  0.3825  2.4150  0.7006  2.7696  0.8423  14.964  2.3408 15.620  2.7975 -0.6560316     3.647609  
1 1 1 -17 27 9  o 5.8907  1.3593 0.3437  0.1294  0.5149  0.3048  0.2174  0.2247  6.8748  2.0578 4.9066  1.7765 1.968204       2.718591  
1 1 1 -17 27 10 o 9.9830  1.6539 1.1330  0.2290  0.9159  0.4207  1.3923  0.5025  8.9297  2.3311 11.036  2.3468 -2.106585      3.307752  
1 1 1 -17 27 11 o 6.5339  1.3825 0.2751  0.0830  1.1242  0.4882  0.1012  0.1000  9.7261  2.4971 3.3417  1.1873 6.384428       2.765025  
1 1 1 -17 27 12 o 6.1377  1.1981 0.4261  0.1116  0.2769  0.2617  0.5369  0.1945  5.2744  1.9164 7.0010  1.4384 -1.726573      2.396159  
1 1 1 -17 27 13 o 9.7876  1.4993 0.9726  0.1779  2.0542  0.5893  0.5046  0.2549  12.986  2.3555 6.5892  1.8556 6.396859       2.998632  
1 1 1 -17 28 1  o 14.970  1.9585 2.0855  0.3261  3.8036  1.1982  1.4431  0.4480  18.160  3.4244 11.780  1.9016 6.380170       3.916934  
1 1 1 -17 28 2  o 8.6695  1.4535 0.8083  0.1656  0.8153  0.4392  0.8040  0.2658  8.6188  2.4386 8.7201  1.5825 -0.1013699     2.907053  
1 1 1 -17 28 3  o 13.383  1.3541 1.8347  0.2523  1.4344  0.4483  2.3500  0.5771  11.741  1.9093 15.024  1.9205 -3.283746      2.708127  
1 1 1 -17 28 4  f 13.259  1.4591 1.8395  0.2731  2.0141  0.5659  1.6766  0.5278  13.873  2.0394 12.644  2.0872 1.228682       2.918124  
1 1 1 -17 28 5  o 11.720  1.2137 1.4053  0.1991  1.7214  0.4441  1.1485  0.3608  12.901  1.7211 10.539  1.7118 2.361705       2.427487  
1 1 1 -17 28 6  o 6.4539  1.2962 0.4410  0.1227  0.3628  0.2205  0.5390  0.2766  5.8580  1.7496 7.0497  1.9129 -1.191754      2.592334  
1 1 1 -17 28 7  o 20.771  2.1076 4.8932  0.6181  5.0701  1.2883  4.7301  1.1882  21.067  3.0576 20.475  2.9017 0.5914288      4.215298  
1 1 1 -17 28 8  o 9.6643  1.6260 1.0573  0.2193  0.9815  0.4425  1.1316  0.4347  9.2864  2.3734 10.042  2.2232 -0.7558413     3.252005  
1 1 1 -17 28 9  o 5.2823  1.2276 0.2484  0.0798  0.4151  0.3240  0.1939  0.1058  6.2874  2.1461 4.2771  1.1925 2.010310       2.455119  
1 1 1 -17 28 10 o 6.8771  1.4162 0.4172  0.1121  0.9664  0.4503  0.2351  0.1493  9.0424  2.4354 4.7117  1.4463 4.330695       2.832491  
1 1 1 -17 28 11 o 7.0344  1.2406 0.2808  0.0799  1.4877  0.4817  0.0406  0.0959  11.283  2.2134 2.7860  1.1212 8.496804       2.481189  
1 1 1 -17 28 12 o 5.0499  1.1944 0.2163  0.0652  0.4429  0.3266  0.1598  0.0815  6.2410  2.1530 3.8588  1.0347 2.382195       2.388723  
1 1 1 -17 29 1  o 14.387  1.3345 2.0333  0.2564  3.1572  0.6874  1.3648  0.4088  17.329  1.9834 11.446  1.7859 5.882418       2.668997  
1 1 1 -17 29 2  o 14.487  1.3977 1.7780  0.2312  3.8327  0.8773  1.0426  0.3140  18.922  2.3182 10.051  1.5620 8.871149       2.795339  
1 1 1 -17 29 3  o 17.121  2.3871 3.4658  0.5569  3.3143  1.1442  3.6094  1.0850  16.610  3.5483 17.633  3.1940 -1.022694      4.774135  
1 1 1 -17 29 4  o 8.8982  1.5025 0.8766  0.1871  0.9720  0.3698  0.7789  0.3789  9.4198  2.0211 8.3766  2.2239 1.043200       3.005099  
1 1 1 -17 29 5  o 8.0176  1.2548 0.6909  0.1382  0.5474  0.2533  0.8633  0.3042  7.0915  1.7857 8.9437  1.7633 -1.852236      2.509545  
1 1 1 -17 29 6  f 17.901  1.9054 3.5972  0.4813  3.3699  0.9658  3.8230  0.9594  17.261  2.7977 18.541  2.5874 -1.279871      3.810717  
1 1 1 -17 29 7  o 8.6817  1.3209 0.8269  0.1547  0.8558  0.3561  0.8046  0.2736  8.7393  2.0671 8.6241  1.6451 0.1152306      2.641804  
1 1 1 -17 29 8  o 7.7466  1.2975 0.6158  0.1311  0.9845  0.3668  0.4108  0.2040  9.3676  2.0156 6.1257  1.6344 3.241905       2.594972  
1 1 1 -17 29 9  o 6.1770  1.1995 0.3529  0.0855  0.6626  0.3226  0.2412  0.1163  7.6167  2.0656 4.7372  1.2202 2.879544       2.399034  
1 1 1 -17 29 10 o 8.4119  1.6335 0.5163  0.1051  1.7625  0.7120  0.3006  0.1232  11.551  3.0402 5.2725  1.1959 6.278886       3.266947  
1 1 1 -17 29 11 o 10.442  2.4271 1.6245  0.4230  2.0109  0.8633  1.2532  0.8295  11.648  3.4583 9.2359  3.4062 2.411989       4.854107  
1 1 1 -17 30 1  o 7.8801  1.6862 0.5813  0.1431  0.4857  0.1825  0.9281  0.6622  6.7431  1.4003 9.0171  3.0679 -2.274039      3.372310  
1 1 1 -17 30 2  o 6.6299  0.9407 0.4684  0.0851  0.5203  0.1709  0.4170  0.1695  7.0194  1.2636 6.2404  1.3940 0.7789507      1.881426  
1 1 1 -17 30 3  o 4.0123  0.9350 0.1051  0.0455  0.3563  0.1987  0.0306  0.0590  5.7573  1.6440 2.2672  0.8911 3.490119       1.869985  
1 1 1 -17 30 4  o 10.392  1.8984 1.0472  0.2068  0.7829  0.2713  1.8940  0.8696  8.5124  1.6527 12.271  3.4183 -3.758709      3.796857  
1 1 1 -17 30 5  o 6.8718  0.9151 0.1906  0.0434  1.4148  0.3795  0.0326  0.0490  11.594  1.6365 2.1493  0.8193 9.444967       1.830165  
1 1 1 -17 30 6  o 3.7149  0.8989 0.1018  0.0392  0.2528  0.1773  0.0589  0.0504  4.9314  1.5862 2.4984  0.8464 2.432950       1.797849  
1 1 1 -17 30 7  o 6.0516  1.0609 0.3763  0.0811  0.4892  0.2415  0.3193  0.1220  6.6342  1.7822 5.4689  1.1515 1.165356       2.121843  
1 1 1 -17 30 8  o 5.8903  1.1406 0.1868  0.0579  0.9906  0.3749  0.0401  0.0684  9.3074  2.0684 2.4732  0.9621 6.834132       2.281232  
1 1 1 -17 30 9  o 12.551  2.4866 2.2907  0.4635  2.5875  0.9236  1.9915  0.9306  13.578  3.4043 11.524  3.6256 2.053711       4.973291  
1 1 1 -17 30 10 o 11.143  2.3728 1.8213  0.4041  1.7684  0.7833  1.8777  0.8347  11.045  3.2971 11.242  3.4133 -0.1966171     4.745685  
1 1 1 -17 31 1  o 6.8266  1.7508 0.4436  0.2072  0.2450  0.3348  0.7660  0.5435  5.4909  2.1300 8.1623  2.7793 -2.671452      3.501645  
1 1 1 -17 31 2  o 17.294  3.3791 4.6015  0.8532  4.0304  1.6116  5.2441  1.8133  16.173  4.7023 18.416  4.8541 -2.242474      6.758223  
1 1 1 -17 31 3  o 11.802  2.7597 1.9336  0.5370  1.9983  0.9497  1.8494  1.2355  12.230  3.6265 11.374  4.1608 0.8562527      5.519389  
1 1 1 -17 31 4  o 12.103  2.0587 1.7901  0.3400  1.7715  0.5838  1.8160  0.8141  12.355  2.4496 11.850  3.3095 0.5056734      4.117408  
1 1 1 -17 31 5  o 8.8779  1.8117 0.9420  0.2484  1.1877  0.4819  0.6806  0.5126  10.044  2.4234 7.7114  2.6937 2.332972       3.623405  
1 1 1 -17 31 6  o 9.4909  1.9465 1.1118  0.2779  1.2087  0.5315  1.0057  0.5825  9.9764  2.6271 9.0055  2.8728 0.9709482      3.892908  
1 1 1 -17 31 7  o 7.0095  1.9440 0.4806  0.2303  0.4157  0.3175  0.6519  0.8382  6.1620  2.1231 7.8569  3.2571 -1.694892      3.887924  
1 1 1 -17 31 8  o 6.5855  1.8550 0.4133  0.2658  0.5742  0.4925  0.2247  0.5773  7.0490  2.6197 6.1221  2.6270 0.9268532      3.710021  
1 1 1 -17 31 9  o 4.7094  1.4015 0.1024  0.1416  -0.0186 0.2182  0.3262  0.4033  3.5828  1.5762 5.8359  2.3179 -2.253182      2.803037  
1 1 1 -17 32 1  o 12.802  2.5172 2.2510  0.4727  2.3250  0.9155  2.1721  0.9773  13.160  3.4401 12.445  3.6758 0.7153826      5.034453  
1 1 1 -17 32 2  o 8.4019  1.9465 0.8421  0.2804  1.0900  0.5094  0.5386  0.6237  9.4775  2.6072 7.3262  2.8911 2.151259       3.893064  
1 1 1 -17 32 3  o 10.689  2.4069 1.5190  0.3928  1.4897  0.5934  1.5764  1.1618  11.014  2.7091 10.363  3.9791 0.6504841      4.813756  
1 1 1 -17 32 4  f 11.085  1.8494 1.4943  0.3134  2.3589  0.6654  0.7246  0.5923  14.332  2.3213 7.8376  2.8796 6.494748       3.698706  
1 1 1 -17 32 5  f 5.5318  1.6383 0.1582  0.1985  0.2796  0.2825  -0.1287 0.6681  5.3526  1.9851 5.7111  2.6068 -0.3584843     3.276577  
1 1 1 -17 32 6  o 5.7713  1.8284 0.0980  0.2092  -0.0923 0.2796  0.6633  0.8305  3.8114  1.7222 7.7311  3.2258 -3.919770      3.656772  
1 1 1 -17 32 7  o 4.8282  1.4537 0.0537  0.1777  0.2210  0.2828  -0.2292 0.4780  5.0194  1.9553 4.6371  2.1516 0.3823099      2.907327  
1 1 1 -17 32 8  o 10.344  3.5239 5.0415  1.5271  4.6947  2.8654  5.4372  3.2698  10.368  4.9534 10.321  5.0136 0.4633141E-01  7.047884  
1 1 1 -17 33 1  o 6.1009  1.7164 0.3176  0.2293  0.5238  0.4510  0.1042  0.4666  6.7979  2.5107 5.4039  2.3410 1.393939       3.432781  
1 1 1 -17 33 2  o 8.0059  1.8980 0.7700  0.2316  0.6376  0.3539  1.0210  0.6704  7.3064  2.2234 8.7053  3.0767 -1.398947      3.795991  
1 1 1 -17 33 3  o 13.744  3.6725 4.5049  0.9831  4.5384  1.8667  4.4675  2.0772  14.216  5.1227 13.271  5.2638 0.9449606      7.345083  
1 1 1 -17 33 4  o 11.814  2.2272 1.9427  0.3812  2.0730  0.7117  1.7925  0.8207  12.571  2.8893 11.056  3.3902 1.515131       4.454438  
1 1 1 -17 33 5  o 5.0022  1.4408 0.1805  0.1556  0.2174  0.2532  0.1216  0.4036  4.8678  1.8609 5.1366  2.2001 -0.2687793     2.881595  
1 1 1 -17 33 6  o 8.3227  2.1141 0.9741  0.3047  0.9179  0.4783  1.0728  0.8397  8.2903  2.5973 8.3551  3.3364 -0.6481171E-01 4.228183  
1 1 1 -16 0  1  o 28.272  1.9667 8.1373  0.7595  7.2914  1.3383  9.2475  1.7564  26.614  2.5578 29.930  2.9883 -0.000000      0.000000  
1 1 1 -16 0  2  o 44.695  1.8679 20.243  1.1688  20.593  2.2567  19.866  2.4243  45.127  2.5168 44.264  2.7606 -0.000000      0.000000  
1 1 1 -16 0  3  o 49.103  2.1990 24.379  1.5023  23.253  2.7640  25.719  3.2909  47.898  2.9075 50.309  3.2997 -0.000000      0.000000  
1 1 1 -16 0  4  o 13.024  2.2959 2.0115  0.3625  1.7143  0.7789  2.2702  0.6782  11.569  3.8068 14.478  2.5676 0.000000       0.000000  
1 1 1 -16 0  5  o 53.148  2.1186 28.739  1.5684  31.205  3.0316  26.096  3.2494  55.598  2.7406 50.699  3.2316 -0.000000      0.000000  
1 1 1 -16 0  6  o 59.732  2.1453 35.552  1.7253  39.060  4.2729  33.176  2.8938  62.092  3.4634 57.373  2.5326 -0.000000      0.000000  
1 1 1 -16 0  7  o 61.950  2.6378 39.835  2.1897  33.568  4.9408  44.822  3.9325  57.253  4.3651 66.648  2.9628 0.000000       0.000000  
1 1 1 -16 0  8  o 50.190  1.9850 25.056  1.2804  23.703  2.0313  27.364  3.4636  48.508  2.1023 51.873  3.3676 0.000000       0.000000  
1 1 1 -16 0  9  o 6.4908  2.5030 0.5785  0.3310  0.7348  0.5935  0.3816  0.7483  7.0330  3.5051 5.9486  3.5742 0.000000       0.000000  
1 1 1 -16 0  10 o 27.155  2.2022 7.6900  0.8262  7.4307  1.6100  7.9635  1.6971  26.677  3.0881 27.633  3.1405 0.000000       0.000000  
1 1 1 -16 0  11 o 13.238  3.0350 1.9813  0.4238  1.5367  0.6035  3.0303  1.4238  11.295  3.0946 15.180  5.2220 -0.000000      0.000000  
1 1 1 -16 0  12 o 39.986  2.2526 16.395  1.2567  15.650  2.4281  17.194  2.6050  39.040  3.1497 40.932  3.2212 0.000000       0.000000  
1 1 1 -16 0  13 o 24.485  2.9100 6.2969  1.3913  6.2969  1.3913  6.2969  1.3913  24.485  2.9100 24.485  2.9100 0.000000       0.000000  
1 1 1 -16 0  14 o 20.575  2.6889 4.4870  1.0765  4.4870  1.0765  4.4870  1.0765  20.575  2.6889 20.575  2.6889 0.000000       0.000000  
1 1 1 -16 0  15 o 44.069  2.9217 19.959  2.5521  19.959  2.5521  19.959  2.5521  44.069  2.9217 44.069  2.9217 -0.000000      0.000000  
1 1 1 -16 0  16 o 54.318  4.3911 31.341  4.7096  31.341  4.7096  31.341  4.7096  54.318  4.3911 54.318  4.3911 0.000000       0.000000  
1 1 1 -16 0  17 o 4.4606  2.6849 0.2236  0.4238  0.2236  0.4238  0.2236  0.4238  4.4606  2.6849 4.4606  2.6849 0.000000       0.000000  
1 1 1 -16 0  18 o 5.4089  2.8327 0.4448  0.3987  0.4448  0.3987  0.4448  0.3987  5.4089  2.8327 5.4089  2.8327 -0.000000      0.000000  
1 1 1 -16 0  19 o 26.329  3.1721 7.6030  1.6300  7.6030  1.6300  7.6030  1.6300  26.329  3.1721 26.329  3.1721 0.000000       0.000000  
1 1 1 -16 0  20 o 16.320  2.9757 3.0720  0.8802  3.0720  0.8802  3.0720  0.8802  16.320  2.9757 16.320  2.9757 0.000000       0.000000  
1 1 1 -16 0  21 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -16 0  22 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -16 1  1  o 28.977  1.3556 8.3375  0.5509  9.7441  1.2232  7.1850  1.0022  31.178  1.9616 26.776  1.8715 4.402517       2.711199  
1 1 1 -16 1  2  o 25.953  1.3256 6.6264  0.4774  7.9779  1.1217  5.6249  0.8312  28.211  1.9880 23.694  1.7541 4.516491       2.651228  
1 1 1 -16 1  3  o 43.593  1.4386 19.032  0.8837  19.439  1.8704  18.668  1.6752  44.029  2.1240 43.157  1.9409 0.8722839      2.877236  
1 1 1 -16 1  4  o 47.798  1.3563 22.890  0.9146  22.720  1.7545  23.075  1.9106  47.617  1.8423 47.978  1.9911 -0.3617134     2.712682  
1 1 1 -16 1  5  o 18.753  1.4889 3.5266  0.3943  3.5093  0.8132  3.5429  0.7653  18.707  2.1735 18.799  2.0354 -0.9254646E-01 2.977798  
1 1 1 -16 1  6  o 77.206  2.2177 59.946  2.4134  60.879  5.0884  59.105  4.5906  77.755  3.2721 76.657  2.9943 1.098228       4.435320  
1 1 1 -16 1  7  o 18.395  1.6447 3.3836  0.4254  3.9767  0.9100  2.8630  0.7988  19.904  2.2860 16.886  2.3653 3.017849       3.289445  
1 1 1 -16 1  8  o 14.565  1.4216 2.1251  0.2894  2.6534  0.6183  1.6604  0.5440  16.266  1.9007 12.863  2.1147 3.403062       2.843283  
1 1 1 -16 1  9  o 53.571  1.1154 28.750  0.8438  28.624  1.6331  28.885  1.7457  53.452  1.5276 53.690  1.6257 -0.2372131     2.230839  
1 1 1 -16 1  10 o 8.3520  1.7590 0.6304  0.2610  1.1208  0.4457  -0.0624 0.6296  10.362  2.2152 6.3417  2.7329 4.020710       3.517927  
1 1 1 -16 1  11 o 14.355  1.6967 2.0050  0.3215  3.2657  0.8253  1.2005  0.5267  18.010  2.2912 10.701  2.5030 7.308822       3.393351  
1 1 1 -16 1  12 o 71.954  1.8517 52.463  1.8717  54.741  3.5697  49.953  3.9348  73.654  2.4233 70.254  2.8004 3.399971       3.703311  
1 1 1 -16 1  13 o 17.375  1.8125 2.8731  0.4101  3.9548  1.1630  2.2840  0.6335  19.707  2.9508 15.043  2.1057 4.664161       3.625050  
1 1 1 -16 1  14 o 20.430  1.7169 4.2356  0.4902  5.2800  1.0469  3.3158  0.9220  22.812  2.2945 18.047  2.5546 4.765537       3.433744  
1 1 1 -16 1  15 o 36.050  1.6014 13.232  0.8151  13.076  1.6778  13.380  1.5852  35.820  2.3420 36.279  2.1847 -0.4588432     3.202770  
1 1 1 -16 1  16 o 37.689  1.8407 14.673  0.9706  14.238  2.0933  15.049  1.8099  37.068  2.8236 38.310  2.3621 -1.242489      3.681355  
1 1 1 -16 1  17 o 11.473  1.6015 1.3480  0.2518  1.9876  0.5970  0.8815  0.4355  13.889  2.1491 9.0562  2.3750 4.832593       3.203044  
1 1 1 -16 1  18 o 34.145  2.1274 12.502  1.0187  13.695  2.2510  11.516  1.8608  35.485  3.1718 32.805  2.8361 2.679493       4.254827  
1 1 1 -16 1  19 o 30.062  2.3570 10.173  0.9990  9.9337  2.0643  10.397  1.9359  29.556  3.4922 30.567  3.1666 -1.011002      4.714081  
1 1 1 -16 1  20 o 18.236  2.5905 4.1077  0.6291  3.3834  1.0783  5.1220  1.5100  16.600  3.3654 19.873  3.9392 -3.273300      5.181029  
1 1 1 -16 1  21 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -16 1  22 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -16 2  1  o 99.755  2.7498 100.425 3.8782  99.318  7.6266  101.570 7.8906  99.206  3.8438 100.303 3.9334 -1.096924      5.499656  
1 1 1 -16 2  2  o 138.781 2.5732 194.157 5.0076  194.462 10.831  193.895 9.3138  138.798 3.9017 138.764 3.3560 0.3422546E-01  5.146420  
1 1 1 -16 2  3  o 67.683  2.9646 46.384  2.8191  47.597  5.3421  45.029  5.9691  68.672  3.8896 66.694  4.4750 1.977966       5.929125  
1 1 1 -16 2  4  o 39.572  1.4367 15.683  0.7928  15.858  1.7612  15.540  1.4419  39.763  2.2146 39.381  1.8308 0.3820000      2.873381  
1 1 1 -16 2  5  f 81.085  2.0261 65.825  2.0453  66.938  5.7795  65.216  3.1656  81.507  3.5454 80.663  1.9623 0.8447037      4.052208  
1 1 1 -16 2  6  o 73.030  1.7375 53.266  1.7362  55.435  4.1266  51.691  2.9971  74.266  2.7783 71.793  2.0873 2.472740       3.475017  
1 1 1 -16 2  7  o 27.206  1.6512 7.2802  0.6195  8.6705  1.4874  6.2879  1.0617  29.377  2.5316 25.035  2.1205 4.342361       3.302365  
1 1 1 -16 2  8  o 21.061  1.9313 4.4266  0.5645  4.7763  1.2995  4.1580  0.9982  21.778  2.9834 20.343  2.4533 1.435408       3.862583  
1 1 1 -16 2  9  o 23.160  1.7500 5.4394  0.5629  4.8736  1.2112  5.9307  1.0517  22.011  2.7514 24.309  2.1632 -2.297407      3.499984  
1 1 1 -16 2  10 o 53.824  1.2607 29.094  0.9579  27.988  1.9528  30.158  1.8802  52.813  1.8488 54.835  1.7144 -2.022270      2.521352  
1 1 1 -16 2  11 o 20.090  1.7576 4.0934  0.4879  4.2798  0.8828  3.8632  1.0907  20.625  2.1401 19.555  2.7887 1.070501       3.515277  
1 1 1 -16 2  12 o 64.654  1.9689 42.312  1.8000  43.459  3.6186  41.177  3.5815  65.532  2.7609 63.775  2.8079 1.757004       3.937898  
1 1 1 -16 2  13 o 67.828  2.6875 47.200  2.4610  48.665  6.0066  46.183  4.1691  68.379  4.3921 67.278  3.0984 1.100578       5.375059  
1 1 1 -16 2  14 o 49.739  2.2790 25.447  1.6017  23.915  3.1225  27.059  3.2887  48.197  3.2393 51.282  3.2065 -3.085537      4.557949  
1 1 1 -16 2  15 o 59.883  2.4841 37.404  2.1022  37.333  4.1148  37.478  4.2979  59.878  3.4359 59.887  3.5884 -0.8800507E-02 4.968100  
1 1 1 -16 2  16 o 11.141  1.9622 1.3258  0.3056  1.2351  0.5572  1.4360  0.6767  10.739  2.6150 11.542  2.9261 -0.8025503     3.924326  
1 1 1 -16 2  17 o 11.262  2.2183 1.3837  0.3718  1.7460  0.7700  1.0454  0.7189  12.586  3.0798 9.9371  3.1934 2.649026       4.436564  
1 1 1 -16 2  18 o 27.872  2.0140 8.2693  0.7866  9.0595  1.7452  7.6209  1.4320  28.967  3.0125 26.778  2.6738 2.188557       4.027950  
1 1 1 -16 2  19 o 20.169  1.7094 4.3338  0.4868  4.2449  0.9394  4.4295  1.0106  19.989  2.3499 20.349  2.4831 -0.3604012     3.418731  
1 1 1 -16 2  20 o 6.8065  2.6710 0.0000  0.0000  ?       ?       0.3945  0.5296  ?       ?      6.8065  2.6710 ?              ?         
1 1 1 -16 2  21 o 8.9278  2.3429 0.0000  0.0000  ?       ?       0.9442  0.4236  ?       ?      8.9278  2.3429 ?              ?         
1 1 1 -16 2  22 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -16 3  1  o 141.744 12.336 235.522 11.137  234.400 61.128  235.772 13.618  130.872 24.265 152.616 4.4614 -21.74332      24.67150  
1 1 1 -16 3  2  o 45.231  1.4856 20.443  0.9259  21.054  2.1521  19.983  1.6249  45.807  2.3491 44.656  1.8194 1.150261       2.971243  
1 1 1 -16 3  3  o 140.205 3.4585 198.966 6.8383  211.040 14.499  188.187 12.942  144.164 5.0287 136.247 4.7496 7.917465       6.917093  
1 1 1 -16 3  4  o 45.004  1.8834 20.143  1.1876  23.221  2.6548  17.651  2.1489  48.078  2.7609 41.931  2.5624 6.147243       3.766766  
1 1 1 -16 3  5  o 28.380  1.7859 8.0521  0.6732  8.2513  1.7033  7.9218  1.1132  28.648  2.9728 28.112  1.9800 0.5359592      3.571838  
1 1 1 -16 3  6  o 40.637  1.5983 16.569  0.8906  16.585  2.0790  16.556  1.5579  40.636  2.5581 40.639  1.9168 -0.3196716E-02 3.196606  
1 1 1 -16 3  7  o 21.748  2.4029 4.8320  0.6583  4.9066  1.7320  4.7863  1.0618  21.666  4.1450 21.830  2.4320 -0.1640377     4.805802  
1 1 1 -16 3  8  o 69.064  1.8089 47.448  1.7439  53.555  3.9648  42.653  3.1134  72.967  2.7168 65.161  2.3890 7.805626       3.617797  
1 1 1 -16 3  9  o 50.758  1.6442 25.892  1.1479  25.733  2.6504  26.014  2.0248  50.592  2.6193 50.925  1.9880 -0.3328667     3.288318  
1 1 1 -16 3  10 o 58.198  1.6616 34.078  1.3649  37.252  2.7814  31.019  2.6799  60.869  2.2847 55.527  2.4132 5.342472       3.323163  
1 1 1 -16 3  11 o 51.397  1.2906 26.531  0.9379  26.841  1.9032  26.229  1.8491  51.691  1.8410 51.103  1.8092 0.5885124      2.581178  
1 1 1 -16 3  12 o 14.492  2.0386 1.9995  0.3660  3.1750  1.0918  1.4068  0.5505  17.398  3.2583 11.586  2.4511 5.812071       4.077281  
1 1 1 -16 3  13 o 38.381  1.8471 14.974  0.9922  14.588  2.1424  15.307  1.8482  37.871  2.8285 38.890  2.3762 -1.018509      3.694182  
1 1 1 -16 3  14 o 15.825  1.5791 2.1897  0.2907  3.7087  1.0369  1.5980  0.4040  19.055  2.7207 12.594  1.6038 6.460917       3.158171  
1 1 1 -16 3  15 o 40.935  2.2238 17.537  1.2425  18.834  2.2223  15.891  2.8182  42.894  2.5905 38.976  3.6153 3.917557       4.447572  
1 1 1 -16 3  16 o 15.419  2.0530 2.4214  0.4093  3.2754  1.0806  1.9008  0.6587  17.452  3.2167 13.387  2.5520 4.064779       4.106073  
1 1 1 -16 3  17 o 23.071  1.9792 5.7630  0.5861  6.3754  0.9802  4.8525  1.4576  24.931  1.9658 21.211  3.4358 3.719753       3.958427  
1 1 1 -16 3  18 o 28.404  2.3947 8.8260  0.9351  9.4098  2.1938  8.3922  1.6297  28.878  3.7984 27.931  2.9174 0.9469261      4.789495  
1 1 1 -16 3  19 o 8.5919  2.1341 0.6823  0.2803  1.2573  0.8740  0.4109  0.4126  10.531  3.5245 6.6530  2.4073 3.877881       4.268158  
1 1 1 -16 3  20 o 15.617  2.5914 2.7469  0.8094  2.7469  0.8094  ?       ?       15.617  2.5914 ?       ?      ?              ?         
1 1 1 -16 3  21 o 10.347  2.2295 0.0000  0.0000  ?       ?       1.2483  0.4482  ?       ?      10.347  2.2295 ?              ?         
1 1 1 -16 4  1  o 114.992 2.6356 133.352 4.2860  134.181 8.5970  132.527 8.5473  115.348 3.7265 114.635 3.7281 0.7132187      5.271207  
1 1 1 -16 4  2  o 121.918 2.7240 148.804 4.6084  160.600 10.614  139.752 8.1445  126.048 4.2104 117.788 3.4573 8.260170       5.447968  
1 1 1 -16 4  3  o 32.811  1.5044 10.781  0.6972  10.064  1.3455  11.551  1.4470  31.681  2.1235 33.940  2.1316 -2.259069      3.008854  
1 1 1 -16 4  4  o 124.811 3.1262 157.390 5.4142  159.505 12.242  155.713 9.7079  125.403 4.8809 124.218 3.9076 1.185135       6.252385  
1 1 1 -16 4  5  o 74.174  1.8066 55.655  1.8562  59.130  3.4019  51.480  4.0855  76.779  2.2154 71.568  2.8542 5.210594       3.613124  
1 1 1 -16 4  6  o 35.494  1.5279 12.830  0.7004  11.850  1.8039  13.452  1.1450  34.342  2.6263 36.646  1.5623 -2.303871      3.055876  
1 1 1 -16 4  7  o 55.462  2.3293 30.832  1.7037  31.846  4.3803  30.187  2.7881  56.113  3.9031 54.811  2.5434 1.302441       4.658663  
1 1 1 -16 4  8  o 68.608  1.9125 47.010  1.7202  48.863  4.4832  45.856  2.7911  69.614  3.2200 67.602  2.0643 2.011650       3.824932  
1 1 1 -16 4  9  o 101.331 3.0632 102.220 3.5813  109.862 11.462  98.747  5.2087  103.562 5.5340 99.100  2.6280 4.462021       6.126328  
1 1 1 -16 4  10 o 37.726  1.4207 14.233  0.7547  15.584  1.6251  13.061  1.4092  39.385  2.0631 36.066  1.9537 3.319347       2.841321  
1 1 1 -16 4  11 o 19.323  1.7478 3.7109  0.4559  4.0779  1.1374  3.4654  0.7610  20.084  2.8315 18.563  2.0499 1.521873       3.495645  
1 1 1 -16 4  12 o 9.6721  1.8458 0.9777  0.2598  1.1076  0.5159  0.8460  0.5232  10.265  2.5264 9.0790  2.6916 1.186191       3.691542  
1 1 1 -16 4  13 o 21.780  1.6978 5.0046  0.4915  3.2039  1.0091  6.7147  0.9583  17.744  2.8434 25.816  1.8561 -8.072033      3.395590  
1 1 1 -16 4  14 o 32.063  1.8188 10.100  0.7833  12.736  2.0422  8.4595  1.2706  35.248  2.8969 28.877  2.2000 6.371002       3.637609  
1 1 1 -16 4  15 o 17.751  1.6619 3.1900  0.4038  3.3778  0.9625  3.0542  0.6956  18.151  2.6514 17.352  2.0044 0.7995777      3.323744  
1 1 1 -16 4  16 o 8.2495  1.8172 0.5713  0.2299  1.3041  0.6505  0.1706  0.3556  11.010  2.9097 5.4887  2.1777 5.521590       3.634445  
1 1 1 -16 4  17 o 14.655  1.8521 2.2465  0.3719  2.7948  0.8442  1.8147  0.6648  16.356  2.5807 12.954  2.6572 3.401610       3.704153  
1 1 1 -16 4  18 o 20.585  1.8111 4.5278  0.5051  4.2105  1.1741  4.7673  0.8865  19.746  2.9730 21.424  2.0691 -1.677845      3.622122  
1 1 1 -16 4  19 o 10.927  1.9088 1.3229  0.2861  1.1885  0.4924  1.5094  0.6827  10.361  2.4181 11.493  2.9541 -1.132914      3.817549  
1 1 1 -16 4  20 o 16.408  2.1336 3.2085  0.4758  3.5139  1.0101  2.9365  0.8996  17.118  3.0607 15.697  2.9735 1.421846       4.267258  
1 1 1 -16 4  21 o 5.4048  2.2687 0.0000  0.0000  ?       ?       0.1548  0.4147  ?       ?      5.4048  2.2687 ?              ?         
1 1 1 -16 5  1  o 23.365  1.2782 5.3659  0.4151  4.2614  0.7285  6.8291  0.9651  20.624  1.7661 26.106  1.8484 -5.481798      2.556481  
1 1 1 -16 5  2  o 102.819 2.1275 106.431 3.0817  109.229 5.9255  103.399 6.4213  104.259 2.8417 101.379 3.1670 2.879951       4.255010  
1 1 1 -16 5  3  o 56.522  1.5327 32.117  1.1817  31.515  2.7777  32.563  2.0566  56.035  2.4785 57.008  1.8038 -0.9729576     3.065421  
1 1 1 -16 5  4  o 60.062  1.4519 36.169  1.2330  36.497  2.4519  35.837  2.4804  60.337  2.0318 59.786  2.0744 0.5511017      2.903703  
1 1 1 -16 5  5  o 116.606 3.1384 137.132 5.0971  132.112 9.1644  143.421 11.485  114.348 4.0072 118.864 4.8311 -4.516815      6.276769  
1 1 1 -16 5  6  o 46.432  1.5101 21.523  0.9761  22.666  2.2091  20.618  1.7489  47.517  2.3245 45.346  1.9284 2.170155       3.020256  
1 1 1 -16 5  7  o 16.345  1.6629 2.4402  0.3293  3.5219  1.0692  1.9589  0.4758  18.708  2.8575 13.981  1.7017 4.727932       3.325822  
1 1 1 -16 5  8  o 60.484  2.3677 36.587  1.5762  37.728  5.3054  36.104  2.2424  60.964  4.3512 60.003  1.8685 0.9607658      4.735479  
1 1 1 -16 5  9  o 50.517  1.5547 25.147  1.0006  27.460  2.7860  23.851  1.5613  52.249  2.6661 48.786  1.6001 3.463081       3.109412  
1 1 1 -16 5  10 o 79.209  1.8022 63.205  2.0057  63.194  3.7654  63.218  4.2920  79.240  2.3759 79.178  2.7103 0.6159973E-01  3.604313  
1 1 1 -16 5  11 o 56.071  1.5537 31.406  1.1985  33.452  2.8252  29.899  2.0815  57.598  2.4525 54.543  1.9081 3.055271       3.107387  
1 1 1 -16 5  12 o 25.141  1.6499 6.3926  0.5762  6.3059  1.2868  6.4629  1.0433  24.959  2.5778 25.323  2.0599 -0.3639889     3.299732  
1 1 1 -16 5  13 o 31.668  1.1272 10.067  0.4881  10.209  1.1528  9.9628  0.8464  31.836  1.8105 31.501  1.3435 0.3354053      2.254500  
1 1 1 -16 5  14 o 23.125  1.5168 5.3457  0.4779  5.9363  1.1691  4.9373  0.8083  24.145  2.4209 22.105  1.8282 2.039896       3.033676  
1 1 1 -16 5  15 f 16.525  1.9963 2.8548  0.4335  2.8688  1.0485  2.8449  0.7390  16.334  3.3250 16.715  2.2105 -0.3804226     3.992697  
1 1 1 -16 5  16 o 9.7585  1.9049 1.0148  0.2708  1.0460  0.5714  0.9867  0.5148  9.9003  2.7751 9.6168  2.6102 0.2835054      3.809793  
1 1 1 -16 5  17 o 14.093  2.3569 2.2122  0.4758  1.3738  0.9090  3.1329  0.9981  11.236  3.5891 16.950  3.0559 -5.714307      4.713856  
1 1 1 -16 5  18 o 7.1023  1.5152 0.5282  0.1638  0.6135  0.3587  0.4565  0.3014  7.5814  2.2231 6.6232  2.0593 0.9581652      3.030341  
1 1 1 -16 5  19 o 7.6470  1.6814 0.6244  0.1982  0.7215  0.4497  0.5478  0.3546  8.1308  2.5128 7.1633  2.2348 0.9675303      3.362819  
1 1 1 -16 5  20 o 9.9204  2.2196 1.1994  0.3440  1.2622  0.7984  1.1520  0.6045  10.054  3.3687 9.7863  2.8912 0.2681580      4.439219  
1 1 1 -16 5  21 o 12.115  2.7251 0.0000  0.0000  ?       ?       1.8336  0.6443  ?       ?      12.115  2.7251 ?              ?         
1 1 1 -16 6  1  o 62.923  2.0855 39.647  1.7843  40.750  4.2912  38.863  3.0544  63.619  3.3726 62.228  2.4542 1.391342       4.171020  
1 1 1 -16 6  2  o 79.937  1.7984 64.103  2.0315  66.209  4.1865  62.117  3.9466  81.208  2.5776 78.666  2.5085 2.541313       3.596751  
1 1 1 -16 6  3  o 13.214  1.6869 1.8026  0.3029  1.8945  0.6408  1.7203  0.5743  13.529  2.4592 12.898  2.3098 0.6301641      3.373861  
1 1 1 -16 6  4  o 77.441  1.5424 60.046  1.6866  56.131  3.2361  64.308  3.5224  74.811  2.1629 80.071  2.1996 -5.259323      3.084814  
1 1 1 -16 6  5  o 24.445  1.4915 5.9909  0.5154  5.7392  1.0088  6.2537  1.0537  23.921  2.1087 24.970  2.1100 -1.049028      2.983068  
1 1 1 -16 6  6  o 103.573 1.9811 107.449 2.7471  105.582 4.5915  110.229 6.8385  102.565 2.2383 104.581 3.2695 -2.015678      3.962280  
1 1 1 -16 6  7  o 50.237  1.3085 25.191  0.9244  27.228  2.0076  23.453  1.7133  52.105  1.9265 48.369  1.7711 3.736572       2.616916  
1 1 1 -16 6  8  o 9.0792  2.0876 0.7133  0.3350  1.2670  0.6732  0.1648  0.6669  11.033  2.9804 7.1252  2.9238 3.908065       4.175108  
1 1 1 -16 6  9  o 62.366  1.3650 39.026  1.2030  38.919  2.4571  39.129  2.3570  62.277  1.9727 62.454  1.8870 -0.1772690     2.729903  
1 1 1 -16 6  10 o 17.897  2.0010 3.3252  0.4831  2.8475  1.0279  3.7489  0.9116  16.497  3.2306 19.297  2.3620 -2.800262      4.001976  
1 1 1 -16 6  11 o 55.361  1.8752 30.945  1.2409  30.967  3.7020  30.933  1.8666  55.214  3.3524 55.508  1.6814 -0.2933273     3.750420  
1 1 1 -16 6  12 o 11.852  1.9108 1.3878  0.2918  1.9832  0.8092  1.0520  0.4564  13.697  3.0345 10.007  2.3230 3.689311       3.821583  
1 1 1 -16 6  13 o 59.449  1.9792 35.738  1.6366  38.364  3.7311  33.687  2.9155  61.284  3.0441 57.614  2.5302 3.669552       3.958325  
1 1 1 -16 6  14 o 22.589  1.7044 5.0255  0.5130  6.1222  1.3517  4.3548  0.8267  24.442  2.7650 20.735  1.9936 3.707272       3.408754  
1 1 1 -16 6  15 o 30.164  1.2478 9.2782  0.5074  8.8329  1.2120  9.5989  0.8728  29.471  2.0562 30.858  1.4142 -1.387566      2.495607  
1 1 1 -16 6  16 o 47.436  2.0170 23.370  1.3483  25.011  2.8797  21.925  2.5352  48.936  2.9424 45.935  2.7596 3.000923       4.033947  
1 1 1 -16 6  17 o 28.529  1.9417 8.4186  0.7703  10.294  1.7945  7.0079  1.3496  31.194  2.8763 25.863  2.6091 5.330763       3.883327  
1 1 1 -16 6  18 o 6.9868  1.7693 0.3643  0.2134  0.8888  0.5884  0.0658  0.3349  9.0737  2.8866 4.8999  2.0468 4.173745       3.538574  
1 1 1 -16 6  19 o 6.7586  1.6381 0.4448  0.1962  0.6086  0.3572  0.2453  0.4352  7.4801  2.2251 6.0370  2.4046 1.443110       3.276209  
1 1 1 -16 6  20 o 21.071  4.4104 0.0000  0.0000  ?       ?       6.2681  1.7987  ?       ?      21.071  4.4104 ?              ?         
1 1 1 -16 6  21 o 11.019  3.2515 0.0000  0.0000  ?       ?       1.6868  0.7650  ?       ?      11.019  3.2515 ?              ?         
1 1 1 -16 7  1  o 79.073  1.9160 62.587  2.1031  64.762  4.7825  60.879  3.7540  80.258  2.9795 77.887  2.4099 2.370621       3.832063  
1 1 1 -16 7  2  o 85.327  2.4762 72.611  2.6295  70.806  4.0497  75.954  7.4977  83.997  2.4106 86.657  4.3261 -2.659348      4.952417  
1 1 1 -16 7  3  o 93.091  2.0357 87.270  2.6725  92.151  5.2481  82.206  5.4454  95.770  2.7400 90.411  3.0114 5.359161       4.071383  
1 1 1 -16 7  4  o 70.847  1.5102 50.345  1.5131  50.131  3.0192  50.561  3.0333  70.696  2.1353 70.999  2.1362 -0.3023148     3.020399  
1 1 1 -16 7  5  o 37.455  1.1713 14.059  0.6202  14.307  1.2315  13.808  1.2495  37.789  1.6295 37.122  1.6830 0.6668930      2.342626  
1 1 1 -16 7  6  o 68.595  1.4099 47.218  1.3640  47.781  2.6272  46.609  2.8368  69.030  1.9030 68.160  2.0810 0.8699875      2.819895  
1 1 1 -16 7  7  o 11.664  1.4570 1.4447  0.2226  1.7320  0.3996  1.0834  0.5026  13.148  1.5197 10.180  2.4863 2.967928       2.914007  
1 1 1 -16 7  8  o 120.800 3.3762 148.860 5.6647  151.762 10.292  145.307 12.599  122.350 4.2062 119.251 5.2824 3.098343       6.752450  
1 1 1 -16 7  9  o 39.250  1.4020 15.417  0.7404  15.735  1.8208  15.199  1.2478  39.564  2.3010 38.937  1.6024 0.6271133      2.803990  
1 1 1 -16 7  10 f 96.938  3.7900 98.396  4.9084  91.800  11.820  103.080 8.3943  93.460  6.3234 100.416 4.1797 -6.956337      7.579938  
1 1 1 -16 7  11 o 18.435  1.4655 3.4138  0.3746  3.4715  0.8504  3.3683  0.6695  18.561  2.2909 18.309  1.8283 0.2527103      2.931017  
1 1 1 -16 7  12 o 46.487  1.4604 21.793  0.9599  22.509  1.9495  21.099  1.8908  47.239  2.0634 45.735  2.0672 1.504253       2.920753  
1 1 1 -16 7  13 o 33.673  1.7436 11.489  0.8095  11.654  1.8672  11.364  1.4289  33.823  2.7602 33.524  2.1312 0.2991676      3.487240  
1 1 1 -16 7  14 o 32.058  1.7701 10.376  0.7053  10.904  2.0124  10.091  1.0859  32.505  3.0956 31.611  1.7177 0.8939133      3.540192  
1 1 1 -16 7  15 o 36.915  1.5282 13.971  0.7712  13.474  1.7878  14.348  1.3562  36.221  2.4679 37.609  1.8031 -1.388050      3.056400  
1 1 1 -16 7  16 o 16.323  1.9551 2.7941  0.4362  2.1627  0.7967  3.5579  0.9638  14.135  2.9177 18.511  2.6034 -4.376011      3.910289  
1 1 1 -16 7  17 f 20.555  1.8152 4.4760  0.5090  4.7983  0.9099  4.0668  1.1551  21.557  2.1104 19.552  2.9539 2.004545       3.630322  
1 1 1 -16 7  18 o 20.661  2.2408 4.7630  0.6284  4.4247  1.3483  5.0582  1.1768  19.615  3.5687 21.706  2.7107 -2.090845      4.481506  
1 1 1 -16 7  19 o 17.180  1.4877 3.0798  0.3544  2.5667  0.6155  3.7765  0.8357  15.587  1.9742 18.772  2.2260 -3.184469      2.975328  
1 1 1 -16 7  20 o 13.622  2.3347 2.3036  0.4299  2.7493  1.0609  2.0000  0.7227  14.382  3.6745 12.863  2.8814 1.518909       4.669484  
1 1 1 -16 7  21 o 6.0830  2.4439 0.0000  0.0000  ?       ?       0.3319  0.4543  ?       ?      6.0830  2.4439 ?              ?         
1 1 1 -16 8  1  o 70.843  1.5636 50.378  1.5615  51.077  3.0004  49.619  3.2561  71.366  2.1021 70.319  2.3152 1.047714       3.127176  
1 1 1 -16 8  2  o 124.671 2.8253 155.581 4.8339  167.498 11.505  146.946 8.3366  128.588 4.4736 120.755 3.4519 7.832840       5.650531  
1 1 1 -16 8  3  o 67.989  1.7665 46.285  1.6594  47.499  3.8206  45.353  2.9335  68.741  2.7790 67.237  2.1815 1.503929       3.532929  
1 1 1 -16 8  4  o 15.054  1.1282 2.2452  0.2377  2.6185  0.5350  1.9468  0.4277  16.166  1.6547 13.941  1.5340 2.224960       2.256352  
1 1 1 -16 8  5  o 58.951  1.4042 34.825  1.1374  34.650  1.9951  35.057  2.6455  58.802  1.6965 59.099  2.2382 -0.2976952     2.808488  
1 1 1 -16 8  6  o 23.863  1.4286 5.7304  0.4798  5.1031  0.9612  6.3556  0.9581  22.550  2.1313 25.175  1.9029 -2.624725      2.857162  
1 1 1 -16 8  7  o 109.443 2.4400 120.864 3.6662  120.555 6.4289  121.274 8.5313  109.422 2.9377 109.465 3.8968 -0.4230499E-01 4.880085  
1 1 1 -16 8  8  o 87.616  2.0934 77.485  2.5796  80.503  4.9385  74.185  5.4006  89.446  2.7606 85.786  3.1477 3.660698       4.186759  
1 1 1 -16 8  9  o 51.333  1.1819 26.406  0.8545  25.966  1.6161  26.900  1.8133  50.887  1.5879 51.779  1.7510 -0.8917351     2.363783  
1 1 1 -16 8  10 o 18.611  1.5244 3.4855  0.4001  3.1012  0.7786  3.8917  0.8230  17.552  2.2179 19.670  2.0921 -2.117275      3.048890  
1 1 1 -16 8  11 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -16 8  12 o 31.891  1.4943 10.171  0.6557  10.969  1.5502  9.5864  1.1362  32.929  2.3539 30.853  1.8413 2.076063       2.988543  
1 1 1 -16 8  13 o 24.067  1.2995 5.8087  0.4397  5.2530  0.8110  6.4666  0.9601  22.824  1.7767 25.309  1.8968 -2.485027      2.598915  
1 1 1 -16 8  14 o 32.545  1.6531 10.686  0.7250  11.385  1.7974  10.214  1.2152  33.329  2.6965 31.761  1.9131 1.568451       3.306231  
1 1 1 -16 8  15 o 15.396  1.7136 2.4829  0.3461  2.3970  0.8274  2.5447  0.5949  14.971  2.8656 15.821  1.8800 -0.8500586     3.427239  
1 1 1 -16 8  16 o 26.806  1.5782 7.4226  0.5869  7.2385  1.3084  7.5724  1.0644  26.412  2.4769 27.201  1.9565 -0.7883434     3.156423  
1 1 1 -16 8  17 o 11.193  1.9528 1.1186  0.2818  2.6752  0.9269  0.4385  0.4049  15.569  3.0867 6.8176  2.3929 8.750925       3.905612  
1 1 1 -16 8  18 o 14.630  1.8293 2.3222  0.3681  2.3175  0.6947  2.3276  0.7828  14.794  2.3479 14.466  2.8059 0.3283367      3.658654  
1 1 1 -16 8  19 o 14.043  1.6167 2.1942  0.3034  2.6598  0.5853  1.6931  0.6298  15.906  1.8400 12.181  2.6588 3.725192       3.233367  
1 1 1 -16 8  20 o 7.3699  1.8609 0.5799  0.2310  0.5368  0.3663  0.6535  0.6255  6.9499  2.2818 7.7899  2.9403 -0.8399911     3.721817  
1 1 1 -16 8  21 o 5.2787  2.0487 0.0000  0.0000  ?       ?       0.2503  0.3098  ?       ?      5.2787  2.0487 ?              ?         
1 1 1 -16 9  1  o 87.695  2.0896 78.246  2.4063  81.483  3.9999  73.358  6.0397  90.113  2.2194 85.277  3.5412 4.836090       4.179249  
1 1 1 -16 9  2  o 100.565 1.6004 101.489 2.0725  101.527 5.5127  101.466 3.3212  100.496 2.7427 100.635 1.6501 -0.1381531     3.200860  
1 1 1 -16 9  3  o 138.879 2.9268 193.610 5.5504  206.051 13.341  184.745 9.5049  142.432 4.6831 135.326 3.5119 7.106430       5.853624  
1 1 1 -16 9  4  o 30.223  1.2102 9.1361  0.5155  9.5289  1.0951  8.7868  0.9740  30.833  1.7759 29.613  1.6446 1.220043       2.420466  
1 1 1 -16 9  5  o 45.610  1.1926 20.837  0.7686  20.426  1.4931  21.273  1.5839  45.148  1.6536 46.071  1.7190 -0.9228134     2.385253  
1 1 1 -16 9  6  o 103.567 2.1944 108.138 3.2000  107.144 6.7419  109.037 6.0912  103.070 3.2706 104.064 2.9266 -0.9941864     4.388822  
1 1 1 -16 9  7  o 53.645  1.2637 28.529  0.9396  26.182  1.6467  31.648  2.1881  51.116  1.6107 56.173  1.9476 -5.056820      2.527358  
1 1 1 -16 9  8  o 34.666  1.1665 12.039  0.5677  11.927  1.0579  12.168  1.2250  34.499  1.5333 34.833  1.7584 -0.3343277     2.332994  
1 1 1 -16 9  9  o 73.423  1.8704 54.358  1.9359  54.334  4.0576  54.380  3.7024  73.380  2.7648 73.466  2.5198 -0.8647156E-01 3.740777  
1 1 1 -16 9  10 o 19.116  1.4528 3.6496  0.3891  3.3486  0.7068  4.0183  0.8657  18.252  1.9363 19.981  2.1664 -1.728918      2.905624  
1 1 1 -16 9  11 f 6.7899  1.6096 0.4350  0.1828  0.3788  0.3885  0.4850  0.3453  6.5953  2.3408 6.9845  2.2100 -0.3891993     3.219280  
1 1 1 -16 9  12 o 53.559  1.9572 28.629  1.4217  32.469  3.5359  26.047  2.3776  56.384  3.1355 50.735  2.3432 5.648949       3.914353  
1 1 1 -16 9  13 o 21.887  1.5700 4.7437  0.4091  5.2128  1.2628  4.5190  0.6052  22.578  2.7966 21.196  1.4276 1.382364       3.139913  
1 1 1 -16 9  14 o 14.765  1.5622 2.1871  0.3110  1.5759  0.5360  3.0320  0.7410  12.256  2.2720 17.275  2.1447 -5.018879      3.124351  
1 1 1 -16 9  15 o 14.936  1.3699 2.2027  0.2816  1.6331  0.4803  3.0100  0.6807  12.675  1.8945 17.196  1.9793 -4.520431      2.739866  
1 1 1 -16 9  16 o 32.051  1.7630 10.654  0.7836  10.972  1.7809  10.403  1.3992  32.342  2.7533 31.760  2.2028 0.5820122      3.526032  
1 1 1 -16 9  17 o 49.417  5.4839 36.303  3.6993  39.572  7.2864  32.932  7.5142  53.475  6.8130 45.359  8.5951 8.116119       10.96775  
1 1 1 -16 9  18 o 15.051  1.9518 2.4954  0.4022  2.5628  0.7529  2.4181  0.8635  15.509  2.4272 14.592  3.0572 0.9169674      3.903528  
1 1 1 -16 9  19 o 10.291  1.7556 1.2032  0.2542  0.9785  0.4937  1.4417  0.5239  9.2554  2.5748 11.327  2.3872 -2.071424      3.511187  
1 1 1 -16 9  20 o 10.182  1.6840 1.2148  0.2416  0.8751  0.4641  1.5837  0.5040  8.5859  2.5321 11.778  2.2209 -3.191662      3.368081  
1 1 1 -16 9  21 o 9.0199  3.0424 0.0000  0.0000  ?       ?       1.1181  0.6513  ?       ?      9.0199  3.0424 ?              ?         
1 1 1 -16 10 1  o 116.431 2.2740 136.633 3.7398  146.301 7.5765  127.210 7.3852  120.519 3.1433 112.343 3.2869 8.175629       4.547966  
1 1 1 -16 10 2  o 36.940  1.0450 13.728  0.5423  12.494  1.1167  14.893  1.0542  35.314  1.5811 38.565  1.3667 -3.251514      2.089949  
1 1 1 -16 10 3  o 51.643  1.3207 26.697  0.9342  27.030  2.1956  26.450  1.6259  51.904  2.1151 51.381  1.5822 0.5229645      2.641389  
1 1 1 -16 10 4  o 73.867  1.6524 54.858  1.6878  55.342  3.0178  54.244  3.8299  74.275  2.0315 73.460  2.6068 0.8155289      3.304868  
1 1 1 -16 10 5  o 47.079  1.0739 22.184  0.7108  21.875  1.3319  22.537  1.5243  46.734  1.4250 47.424  1.6071 -0.6908913     2.147889  
1 1 1 -16 10 6  o 49.351  1.2793 24.577  0.8725  23.084  1.9470  25.789  1.5808  47.968  2.0295 50.734  1.5579 -2.766132      2.558504  
1 1 1 -16 10 7  o 56.310  1.3553 31.686  1.0656  30.568  1.9313  33.062  2.3774  55.220  1.7488 57.400  2.0709 -2.180019      2.710534  
1 1 1 -16 10 8  o 12.369  1.4803 1.5696  0.2508  1.4316  0.5219  1.6973  0.4829  11.733  2.3061 13.005  1.8564 -1.271754      2.960517  
1 1 1 -16 10 9  o 43.181  0.9624 18.654  0.5867  20.254  1.2277  17.189  1.1235  44.951  1.3656 41.410  1.3566 3.540302       1.924886  
1 1 1 -16 10 10 o 52.265  1.2369 27.276  0.8971  26.045  1.5918  28.864  2.0555  50.946  1.5622 53.584  1.9180 -2.638668      2.473742  
1 1 1 -16 10 11 o 15.988  3.1343 2.6912  0.9665  2.6912  0.9665  ?       ?       15.988  3.1343 ?       ?      ?              ?         
1 1 1 -16 10 12 o 7.9556  1.5338 0.6577  0.1776  0.7582  0.3711  0.5655  0.3405  8.4992  2.1744 7.4120  2.1637 1.087259       3.067524  
1 1 1 -16 10 13 o 22.863  1.4518 5.2072  0.4590  6.0719  1.0876  4.5756  0.7943  24.452  2.2239 21.274  1.8667 3.177256       2.903556  
1 1 1 -16 10 14 o 9.0471  1.9952 0.8293  0.2754  0.8204  0.6830  0.8353  0.4616  9.1859  3.1157 8.9083  2.4932 0.2776337      3.990437  
1 1 1 -16 10 15 o 30.769  1.7059 9.7529  0.7136  9.4897  1.6811  9.9469  1.2398  30.278  2.7762 31.260  1.9831 -0.9817715     3.411728  
1 1 1 -16 10 16 o 20.401  1.4812 4.2757  0.4266  4.6554  0.8913  3.9273  0.8181  21.267  2.0954 19.534  2.0939 1.733297       2.962324  
1 1 1 -16 10 17 o 13.911  1.4617 2.0022  0.2844  2.0760  0.6280  1.9411  0.5198  14.104  2.2263 13.717  1.8947 0.3867712      2.923460  
1 1 1 -16 10 18 o 27.876  3.0865 9.4823  1.1491  9.8023  2.0718  9.0837  2.5803  29.325  3.5325 26.427  5.0625 2.897907       6.173098  
1 1 1 -16 10 19 o 13.942  1.9624 2.2308  0.3657  2.2519  0.8721  2.2156  0.6298  13.589  3.2482 14.294  2.2030 -0.7055864     3.924756  
1 1 1 -16 10 20 o 13.948  4.4890 0.0000  0.0000  ?       ?       3.1367  1.4201  ?       ?      13.948  4.4890 ?              ?         
1 1 1 -16 10 21 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -16 11 1  o 62.798  1.3153 39.535  1.1680  38.696  2.3103  40.393  2.3622  62.124  1.8595 63.471  1.8609 -1.347084      2.630669  
1 1 1 -16 11 2  o 44.163  1.2024 19.570  0.7490  20.195  1.4562  18.908  1.5422  44.894  1.6219 43.431  1.7754 1.462887       2.404707  
1 1 1 -16 11 3  o 41.911  1.0848 17.526  0.6365  18.464  1.4084  16.752  1.1614  42.925  1.6405 40.897  1.4200 2.028282       2.169678  
1 1 1 -16 11 4  o 37.004  1.0673 13.719  0.5581  13.678  1.1415  13.757  1.0920  36.949  1.5447 37.059  1.4733 -0.1102295     2.134681  
1 1 1 -16 11 5  o 28.766  1.3471 8.3141  0.5459  7.9501  1.1295  8.6545  1.0567  28.151  2.0062 29.381  1.7982 -1.229931      2.694141  
1 1 1 -16 11 6  o 86.316  2.2721 75.134  2.7721  77.035  5.5060  73.206  5.5831  87.429  3.1488 85.202  3.2764 2.227554       4.544183  
1 1 1 -16 11 7  f 55.450  1.3153 30.969  1.0196  32.376  1.9072  29.352  2.1910  56.825  1.6781 54.074  2.0259 2.750565       2.630666  
1 1 1 -16 11 8  o 34.596  1.6169 12.064  0.7780  11.826  1.7264  12.260  1.4164  34.261  2.5194 34.930  2.0274 -0.6686592     3.233866  
1 1 1 -16 11 9  o 90.880  2.5196 84.013  3.2303  83.687  6.2037  84.368  6.7396  90.758  3.4177 91.002  3.7030 -0.2437210     5.039135  
1 1 1 -16 11 10 o 53.568  1.4610 28.816  1.0838  28.256  1.9272  29.536  2.4763  53.016  1.8176 54.120  2.2878 -1.104004      2.921901  
1 1 1 -16 11 11 o 11.948  1.3379 1.2766  0.1976  0.6430  0.2922  2.5994  0.6101  7.8338  1.8851 16.063  1.8991 -8.228848      2.675842  
1 1 1 -16 11 12 o 30.667  1.5776 9.3276  0.6681  11.210  1.5985  7.9756  1.1479  33.240  2.4045 28.093  2.0429 5.146795       3.155154  
1 1 1 -16 11 13 o 33.520  1.5044 11.347  0.6634  11.683  1.7102  11.134  1.0838  33.820  2.5283 33.220  1.6313 0.6003494      3.008866  
1 1 1 -16 11 14 o 13.266  1.8078 1.8259  0.3064  1.9158  0.8103  1.7713  0.4928  13.321  3.0973 13.211  1.8652 0.1092644      3.615519  
1 1 1 -16 11 15 o 7.5256  1.4544 0.5734  0.1459  0.6659  0.4190  0.5240  0.2237  7.9977  2.4164 7.0535  1.6194 0.9441833      2.908847  
1 1 1 -16 11 16 o 22.343  1.4398 5.1266  0.4526  5.2837  0.9692  4.9889  0.8492  22.630  2.1415 22.055  1.9253 0.5752010      2.879672  
1 1 1 -16 11 17 o 37.273  2.1674 15.032  1.1374  17.180  2.4362  13.151  2.1335  39.761  3.0636 34.785  3.0667 4.975761       4.334774  
1 1 1 -16 11 18 o 25.035  1.7124 6.6089  0.5621  7.1986  1.4725  6.2449  0.9092  25.583  2.8779 24.486  1.8566 1.097134       3.424805  
1 1 1 -16 11 19 o 8.5085  2.0632 0.7996  0.2802  0.6544  0.4452  1.0460  0.7559  7.6572  2.5155 9.3599  3.2710 -1.702680      4.126378  
1 1 1 -16 11 20 o 10.324  2.9921 0.0000  0.0000  ?       ?       1.3723  0.6535  ?       ?      10.324  2.9921 ?              ?         
1 1 1 -16 11 21 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -16 12 1  o 82.072  2.2725 67.891  2.5963  67.686  4.7075  68.144  5.7892  82.002  2.8703 82.142  3.5239 -0.1404724     4.544973  
1 1 1 -16 12 2  o 51.079  1.4413 26.142  1.0359  26.778  2.2147  25.584  1.9463  51.653  2.1439 50.506  1.9268 1.146973       2.882528  
1 1 1 -16 12 3  o 103.618 1.7477 108.141 2.2390  107.044 6.3393  108.740 3.4616  103.073 3.0751 104.163 1.6616 -1.090500      3.495348  
1 1 1 -16 12 4  o 51.815  1.3281 26.722  0.9541  28.667  2.2013  25.233  1.6840  53.452  2.0591 50.177  1.6781 3.275040       2.656297  
1 1 1 -16 12 5  o 55.678  1.1275 31.060  0.8878  30.834  1.7606  31.290  1.7907  55.474  1.5868 55.882  1.6023 -0.4075623     2.255053  
1 1 1 -16 12 6  o 34.493  1.4194 11.856  0.6744  11.322  1.1753  12.575  1.5824  33.602  1.7489 35.384  2.2361 -1.781300      2.838804  
1 1 1 -16 12 7  o 43.361  1.4526 18.800  0.8832  20.064  1.9452  17.749  1.6178  44.678  2.1770 42.045  1.9239 2.632759       2.905278  
1 1 1 -16 12 8  o 40.329  1.1120 16.323  0.6334  16.556  1.2377  16.079  1.2973  40.628  1.5233 40.030  1.6205 0.5980453      2.224001  
1 1 1 -16 12 9  o 7.8964  1.6612 0.5711  0.2075  1.0582  0.4974  0.2225  0.3561  10.045  2.4861 5.7480  2.2040 4.296773       3.322412  
1 1 1 -16 12 10 o 69.632  3.0099 49.771  2.9110  46.697  5.1613  53.749  6.6765  67.405  3.8286 71.859  4.6456 -4.453613      6.019901  
1 1 1 -16 12 11 o 14.397  2.1031 2.0928  0.6056  2.0928  0.6056  ?       ?       14.397  2.1031 ?       ?      ?              ?         
1 1 1 -16 12 12 o 39.119  1.5517 15.527  0.8560  17.156  1.7396  13.950  1.6853  41.159  2.1133 37.078  2.2726 4.080341       3.103325  
1 1 1 -16 12 13 o 14.726  1.7813 1.9134  0.3162  3.7378  1.0579  1.1355  0.4510  19.082  2.7719 10.371  2.2382 8.711578       3.562685  
1 1 1 -16 12 14 o 29.841  1.5734 9.2395  0.6493  10.624  1.2366  7.7086  1.3673  32.317  1.9132 27.365  2.4983 4.952347       3.146721  
1 1 1 -16 12 15 o 19.843  1.3943 4.0114  0.3897  3.6079  0.7287  4.4752  0.8375  18.783  1.9398 20.903  2.0032 -2.120672      2.788514  
1 1 1 -16 12 16 o 19.195  1.3390 3.8129  0.3555  4.9266  0.7407  2.7852  0.6835  21.964  1.6862 16.426  2.0805 5.538279       2.677958  
1 1 1 -16 12 17 o 8.5199  1.8897 0.7719  0.2476  0.8154  0.5948  0.7408  0.4241  8.7686  2.9076 8.2711  2.4146 0.4975328      3.779471  
1 1 1 -16 12 18 o 17.251  1.3470 3.1150  0.3263  3.7181  0.6984  2.5861  0.6125  18.834  1.8539 15.667  1.9547 3.166896       2.694050  
1 1 1 -16 12 19 o 7.9119  1.5554 0.7024  0.1775  0.8134  0.4067  0.6165  0.3149  8.4123  2.3359 7.4115  2.0543 1.000782       3.110754  
1 1 1 -16 12 20 o 5.4048  1.8440 0.0000  0.0000  ?       ?       0.3107  0.2393  ?       ?      5.4048  1.8440 ?              ?         
1 1 1 -16 13 1  o 34.293  1.4836 11.477  0.6257  10.757  0.9434  12.895  1.8586  32.772  1.4393 35.815  2.5947 -3.043320      2.967132  
1 1 1 -16 13 2  o 40.216  1.0611 16.164  0.6017  17.047  1.2768  15.378  1.1380  41.249  1.5477 39.182  1.4521 2.066311       2.122285  
1 1 1 -16 13 3  o 15.884  1.2547 2.4387  0.2728  3.3774  0.6758  1.8033  0.4574  18.353  1.8411 13.414  1.7051 4.939891       2.509374  
1 1 1 -16 13 4  o 71.530  1.6707 51.466  1.6757  52.392  3.1367  50.403  3.5976  72.247  2.1708 70.814  2.5402 1.433090       3.341424  
1 1 1 -16 13 5  o 27.817  1.3466 7.7615  0.5290  8.4012  1.0817  7.1492  1.0354  28.940  1.8688 26.694  1.9394 2.246550       2.693286  
1 1 1 -16 13 6  o 35.992  1.2591 12.970  0.6386  13.586  1.3592  12.423  1.2046  36.793  1.8472 35.192  1.7114 1.600147       2.518154  
1 1 1 -16 13 7  o 82.792  2.1003 70.842  2.1806  75.129  3.4824  63.660  5.8335  86.460  2.0139 79.124  3.6863 7.335999       4.200537  
1 1 1 -16 13 8  o 29.587  1.4468 8.8366  0.6021  9.8441  1.2001  7.8221  1.2083  31.296  1.9174 27.878  2.1672 3.418230       2.893653  
1 1 1 -16 13 9  o 13.392  1.5275 1.5895  0.2502  2.9393  0.8069  0.9827  0.3628  17.068  2.3637 9.7165  1.9353 7.351677       3.054958  
1 1 1 -16 13 10 o 68.818  1.9943 48.119  1.9402  46.232  3.8121  50.076  3.9513  67.442  2.8262 70.194  2.8145 -2.752090      3.988642  
1 1 1 -16 13 11 o 26.164  2.1268 6.9192  1.1129  6.9192  1.1129  ?       ?       26.164  2.1268 ?       ?      ?              ?         
1 1 1 -16 13 12 o 20.595  1.3943 4.0181  0.3725  7.3161  1.0031  2.0698  0.5926  26.900  1.8645 14.289  2.0736 12.61066       2.788617  
1 1 1 -16 13 13 o 14.033  1.9027 1.9306  0.3314  2.7855  0.9682  1.4857  0.5038  16.163  3.1060 11.903  2.1987 4.259494       3.805457  
1 1 1 -16 13 14 o 22.700  1.2090 5.1966  0.3860  5.6453  0.8381  4.8135  0.7156  23.593  1.7761 21.808  1.6407 1.785009       2.417953  
1 1 1 -16 13 15 o 31.916  1.9445 10.523  0.8483  11.862  2.0607  9.5867  1.4420  33.422  3.0828 30.410  2.3708 3.011461       3.889057  
1 1 1 -16 13 16 o 10.329  1.9569 1.1171  0.2708  1.4632  0.7469  0.9203  0.4248  11.441  3.1612 9.2165  2.3075 2.224527       3.913812  
1 1 1 -16 13 17 o 14.662  1.7579 2.1883  0.3391  3.4987  0.8964  1.3909  0.5455  18.105  2.4757 11.218  2.4965 6.886425       3.515874  
1 1 1 -16 13 18 o 5.3649  1.4895 0.2040  0.1641  0.1861  0.3636  0.2188  0.2992  5.4539  2.1884 5.2759  2.0211 0.1779900      2.978920  
1 1 1 -16 13 19 o 18.293  2.7862 4.5674  0.6992  4.3420  1.3449  4.8115  1.4564  17.904  3.8658 18.682  4.0133 -0.7777748     5.572405  
1 1 1 -16 13 20 o 6.2832  2.0714 0.0000  0.0000  ?       ?       0.4495  0.3019  ?       ?      6.2832  2.0714 ?              ?         
1 1 1 -16 14 1  o 41.796  1.1205 17.416  0.6546  18.508  1.4611  16.529  1.1861  42.970  1.7001 40.621  1.4599 2.349487       2.240921  
1 1 1 -16 14 2  o 30.305  1.2176 9.2035  0.5165  9.1742  0.9528  9.2382  1.1277  30.258  1.5745 30.351  1.8577 -0.9328461E-01 2.435215  
1 1 1 -16 14 3  o 72.805  1.7528 53.436  1.7924  55.799  3.4162  50.828  3.7709  74.531  2.2918 71.079  2.6526 3.451157       3.505500  
1 1 1 -16 14 4  o 21.378  1.3814 4.5666  0.4148  4.8863  0.9057  4.2965  0.7653  22.061  2.0528 20.695  1.8491 1.366590       2.762810  
1 1 1 -16 14 5  o 66.739  1.6862 44.992  1.5731  47.051  2.9422  42.627  3.3804  68.424  2.1500 65.054  2.5982 3.370445       3.372380  
1 1 1 -16 14 6  o 37.642  1.2778 14.391  0.6611  15.571  1.1988  12.939  1.4737  39.405  1.5212 35.879  2.0536 3.525372       2.555665  
1 1 1 -16 14 7  o 35.945  1.4971 12.946  0.7533  13.637  1.6677  12.377  1.3737  36.801  2.2659 35.089  1.9575 1.711433       2.994292  
1 1 1 -16 14 8  o 15.472  1.5136 2.4121  0.3307  2.5530  0.6602  2.2707  0.6627  15.928  2.0725 15.016  2.2066 0.9127359      3.027272  
1 1 1 -16 14 9  o 17.278  1.6047 2.9904  0.3891  3.5304  0.8557  2.5400  0.7136  18.695  2.2887 15.860  2.2498 2.834877       3.209327  
1 1 1 -16 14 10 o 30.875  1.3822 9.5191  0.5856  10.272  1.3951  8.9742  1.0093  31.885  2.1878 29.865  1.6898 2.020607       2.764330  
1 1 1 -16 14 11 o 22.749  1.4322 5.3569  0.4171  4.7352  1.0718  5.7529  0.6828  21.580  2.4833 23.919  1.4274 -2.339245      2.864338  
1 1 1 -16 14 12 o 34.644  1.4464 12.295  0.6960  13.585  1.3105  10.834  1.4842  36.660  1.7875 32.629  2.2744 4.030449       2.892729  
1 1 1 -16 14 13 o 7.4931  1.7244 0.5555  0.2082  0.5119  0.4789  0.5890  0.3682  7.4398  2.6033 7.5464  2.2622 -0.1065502     3.448854  
1 1 1 -16 14 14 o 7.4125  1.5745 0.5631  0.1841  0.3688  0.4181  0.7159  0.3289  6.6093  2.4203 8.2157  2.0145 -1.606399      3.148957  
1 1 1 -16 14 15 o 6.9517  1.3028 0.5130  0.1317  0.6087  0.2545  0.4103  0.2731  7.5802  1.7181 6.3232  1.9591 1.256976       2.605697  
1 1 1 -16 14 16 o 22.496  1.3920 5.1288  0.4335  6.2690  1.0295  4.2994  0.7488  24.561  2.0958 20.431  1.8325 4.129911       2.783954  
1 1 1 -16 14 17 o 19.033  1.7142 3.8562  0.4608  4.0905  0.9586  3.6393  0.8875  19.578  2.4482 18.489  2.4000 1.088781       3.428355  
1 1 1 -16 14 18 o 6.5462  1.6853 0.4083  0.2017  0.3105  0.3719  0.5241  0.4408  5.9829  2.2646 7.1096  2.4965 -1.126777      3.370640  
1 1 1 -16 14 19 f 15.466  2.0737 2.8612  0.4391  3.7953  1.0175  2.1520  0.7725  17.806  2.8572 13.125  3.0062 4.681689       4.147426  
1 1 1 -16 14 20 o 13.096  2.9554 0.0000  0.0000  ?       ?       2.2762  0.7557  ?       ?      13.096  2.9554 ?              ?         
1 1 1 -16 15 1  o 51.576  1.3772 26.708  1.0041  26.259  2.0263  27.149  1.9905  51.143  1.9810 52.009  1.9136 -0.8655701     2.754349  
1 1 1 -16 15 2  o 29.699  1.3214 8.8440  0.5542  8.6119  1.0683  9.0942  1.1518  29.297  1.8233 30.101  1.9132 -0.8039818     2.642844  
1 1 1 -16 15 3  o 26.385  1.4398 6.9957  0.5367  7.1559  1.0561  6.8303  1.0913  26.695  1.9781 26.074  2.0927 0.6207390      2.879668  
1 1 1 -16 15 4  o 47.461  1.0821 22.576  0.7260  21.706  1.4219  23.483  1.4834  46.528  1.5280 48.395  1.5326 -1.866367      2.164202  
1 1 1 -16 15 5  o 16.074  1.4739 2.6079  0.3330  2.3813  0.6838  2.8231  0.6492  15.384  2.2225 16.763  1.9364 -1.378592      2.947718  
1 1 1 -16 15 6  o 66.646  1.7450 44.885  1.6388  47.548  3.2051  42.099  3.3535  68.703  2.3326 64.590  2.5960 4.113106       3.490021  
1 1 1 -16 15 7  o 28.053  1.5085 8.0149  0.5884  9.3622  1.1477  6.5976  1.2073  30.521  1.8801 25.584  2.3594 4.936487       3.016911  
1 1 1 -16 15 8  o 22.221  1.4423 5.0626  0.4412  5.8953  0.8350  4.1297  0.9355  24.216  1.7241 20.226  2.3126 3.990582       2.884528  
1 1 1 -16 15 9  o 53.530  1.8063 29.085  1.3637  27.881  2.7982  30.230  2.6603  52.414  2.6693 54.645  2.4342 -2.230328      3.612506  
1 1 1 -16 15 10 o 38.122  1.6029 14.737  0.8268  14.859  1.4173  14.565  1.9842  38.391  1.8459 37.853  2.6209 0.5382881      3.205729  
1 1 1 -16 15 11 o 15.779  2.5235 2.5394  0.7964  2.5394  0.7964  ?       ?       15.779  2.5235 ?       ?      ?              ?         
1 1 1 -16 15 12 o 29.238  1.3246 8.6802  0.5453  9.4808  1.0806  7.8646  1.1008  30.623  1.7644 27.853  1.9761 2.770531       2.649190  
1 1 1 -16 15 13 o 26.826  1.5092 7.3690  0.5701  7.9196  1.1200  6.7982  1.1613  27.882  2.0086 25.771  2.2530 2.110453       3.018354  
1 1 1 -16 15 14 o 9.0481  1.9010 0.7944  0.2206  1.1040  0.7418  0.6633  0.3140  10.199  3.2406 7.8970  1.9882 2.302197       3.801921  
1 1 1 -16 15 15 o 18.529  1.2353 3.4788  0.3177  3.8026  0.7331  3.2312  0.5606  19.244  1.9047 17.814  1.5735 1.430628       2.470570  
1 1 1 -16 15 16 f 9.4579  1.7060 0.9685  0.2239  1.0578  0.5303  0.9032  0.3875  9.7879  2.6457 9.1279  2.1547 0.6599541      3.412075  
1 1 1 -16 15 17 o 13.885  1.7734 2.1046  0.3363  2.1642  0.7411  2.0551  0.6158  13.861  2.7713 13.909  2.2136 -0.4804993E-01 3.546845  
1 1 1 -16 15 18 o 16.109  1.7016 2.8694  0.3827  3.0746  0.8565  2.7037  0.6919  16.493  2.5965 15.724  2.2000 0.7690916      3.403208  
1 1 1 -16 15 19 o 13.036  1.7809 0.0000  0.0000  ?       ?       1.8411  0.4643  ?       ?      13.036  1.7809 ?              ?         
1 1 1 -16 15 20 o 11.289  2.3843 0.0000  0.0000  ?       ?       1.5944  0.5216  ?       ?      11.289  2.3843 ?              ?         
1 1 1 -16 16 1  o 14.583  1.6442 2.1310  0.3252  1.5686  0.5723  2.8710  0.7530  12.273  2.4178 16.894  2.2287 -4.620487      3.288314  
1 1 1 -16 16 2  o 38.705  1.2524 15.030  0.6794  14.939  1.2592  15.136  1.4757  38.589  1.6315 38.821  1.9007 -0.2320251     2.504900  
1 1 1 -16 16 3  o 54.704  1.5236 30.102  1.1784  30.450  2.3363  29.748  2.3776  55.028  2.1228 54.381  2.1861 0.6469231      3.047152  
1 1 1 -16 16 4  o 39.872  1.1310 15.954  0.6375  16.560  1.2795  15.353  1.2703  40.628  1.5747 39.115  1.6238 1.512474       2.261958  
1 1 1 -16 16 5  o 23.236  1.3308 5.3717  0.4332  4.4443  0.7880  6.5038  0.9620  21.031  1.8734 25.440  1.8906 -4.409285      2.661592  
1 1 1 -16 16 6  o 37.784  1.2735 14.584  0.6584  16.285  1.2011  12.520  1.4572  40.291  1.4905 35.277  2.0653 5.014309       2.547000  
1 1 1 -16 16 7  o 21.211  1.5803 4.5430  0.4730  4.9260  0.9521  4.1649  0.9400  22.107  2.1534 20.316  2.3135 1.791658       3.160558  
1 1 1 -16 16 8  o 27.344  1.5016 7.5858  0.5762  8.5840  1.1445  6.5736  1.1604  29.184  1.9608 25.504  2.2749 3.679506       3.003269  
1 1 1 -16 16 9  o 20.367  1.2846 4.1624  0.3686  4.6935  0.7865  3.6940  0.6937  21.584  1.8220 19.149  1.8113 2.434801       2.569138  
1 1 1 -16 16 10 o 16.184  1.3740 2.6423  0.3136  2.7596  0.6626  2.5368  0.5955  16.519  2.0057 15.849  1.8787 0.6702814      2.748094  
1 1 1 -16 16 11 o 44.061  2.6262 15.424  1.1976  9.5689  1.5475  35.464  5.2962  30.603  2.5284 57.519  4.6039 -26.91519      5.252472  
1 1 1 -16 16 12 o 28.415  1.4113 8.1177  0.5496  8.8451  1.3166  7.5964  0.9435  29.436  2.2364 27.393  1.7222 2.043081       2.822655  
1 1 1 -16 16 13 o 10.975  1.5164 1.2157  0.2171  1.6456  0.5610  0.9445  0.3541  12.481  2.3340 9.4689  1.9365 3.011680       3.032761  
1 1 1 -16 16 14 o 8.8093  1.8993 0.8063  0.2681  0.5115  0.5500  1.0867  0.5232  7.6014  2.7766 10.017  2.5922 -2.415852      3.798571  
1 1 1 -16 16 15 o 10.080  1.9423 1.0813  0.2855  1.5565  0.6605  0.7198  0.5027  11.868  2.8206 8.2916  2.6710 3.576613       3.884589  
1 1 1 -16 16 16 o 6.5282  1.6931 0.3750  0.1946  0.4708  0.4986  0.3137  0.3193  7.1760  2.6414 5.8803  2.1187 1.295653       3.386153  
1 1 1 -16 16 17 o 7.1341  1.6827 0.5068  0.2000  0.7982  0.4654  0.2873  0.3508  8.4423  2.5458 5.8259  2.2010 2.616456       3.365312  
1 1 1 -16 16 18 o 20.162  2.3519 4.9964  0.6439  5.5147  1.4678  4.5914  1.1470  20.592  3.6985 19.733  2.9063 0.8589859      4.703788  
1 1 1 -16 16 19 o 10.694  2.5159 0.0000  0.0000  ?       ?       1.4079  0.5297  ?       ?      10.694  2.5159 ?              ?         
1 1 1 -16 17 1  o 47.932  1.4111 23.281  0.9383  24.909  1.7318  21.355  2.0477  49.807  1.7385 46.057  2.2230 3.750172       2.822120  
1 1 1 -16 17 2  o 81.485  2.5612 68.195  2.7380  70.496  4.5401  64.699  6.8977  83.544  2.7172 79.426  4.3422 4.118614       5.122307  
1 1 1 -16 17 3  o 60.964  1.4543 37.390  1.2493  37.547  2.3865  37.218  2.6220  61.115  1.9524 60.813  2.1558 0.3025513      2.908513  
1 1 1 -16 17 4  o 28.472  1.4407 8.1898  0.5765  7.3352  1.1735  9.0151  1.1331  26.995  2.1736 29.950  1.8917 -2.955629      2.881471  
1 1 1 -16 17 5  o 45.116  1.5720 20.324  0.9837  22.082  2.2732  18.984  1.7341  46.788  2.4292 43.443  1.9959 3.345081       3.143962  
1 1 1 -16 17 6  o 53.862  1.8822 29.191  1.4136  31.214  3.1915  27.583  2.5375  55.471  2.8767 52.253  2.4281 3.218758       3.764467  
1 1 1 -16 17 7  o 42.011  1.7090 18.125  0.9635  19.428  1.6694  16.347  2.2785  43.917  1.9007 40.104  2.8407 3.812305       3.417937  
1 1 1 -16 17 8  o 45.626  1.6811 21.280  1.0689  25.135  2.1209  17.364  2.1550  49.889  2.1256 41.364  2.6049 8.524441       3.362145  
1 1 1 -16 17 9  o 5.8916  1.4397 0.3070  0.1336  0.3206  0.3879  0.2999  0.2039  6.3178  2.3295 5.4655  1.6925 0.8523250      2.879438  
1 1 1 -16 17 10 o 24.782  1.3456 6.2564  0.4612  5.8360  1.0227  6.6018  0.8402  23.982  2.1322 25.582  1.6422 -1.600664      2.691245  
1 1 1 -16 17 11 o 7.2063  1.4308 0.5415  0.1516  0.5823  0.2762  0.4920  0.3359  7.4395  1.8596 6.9731  2.1750 0.4664826      2.861561  
1 1 1 -16 17 12 o 32.649  1.9618 10.990  0.8488  11.304  2.1501  10.785  1.4024  32.809  3.2767 32.489  2.1582 0.3197021      3.923596  
1 1 1 -16 17 13 o 10.941  1.3869 1.2716  0.1986  1.3972  0.3448  1.1009  0.4684  11.746  1.4677 10.135  2.3537 1.610868       2.773831  
1 1 1 -16 17 14 f 22.924  1.4114 5.4285  0.4536  6.2666  0.9120  4.5991  0.9025  24.739  1.8432 21.109  2.1378 3.630568       2.822704  
1 1 1 -16 17 15 o 24.935  1.5756 6.5180  0.5519  6.8678  1.0597  6.1379  1.1519  25.713  2.0605 24.156  2.3842 1.556835       3.151228  
1 1 1 -16 17 16 o 9.4636  1.6194 0.8946  0.2222  1.7800  0.5729  0.3337  0.3630  12.789  2.3257 6.1380  2.2542 6.651239       3.238892  
1 1 1 -16 17 17 o 18.559  2.2010 3.9971  0.5611  4.8504  1.2351  3.2867  1.0282  20.529  3.0082 16.589  3.2137 3.939642       4.401967  
1 1 1 -16 17 18 o 12.913  1.3613 1.8142  0.2457  1.8016  0.5349  1.8250  0.4543  12.776  2.0933 13.049  1.7407 -0.2729206     2.722528  
1 1 1 -16 17 19 o 12.221  2.5048 0.0000  0.0000  ?       ?       1.8380  0.5911  ?       ?      12.221  2.5048 ?              ?         
1 1 1 -16 18 1  o 18.018  1.3354 3.2610  0.3398  3.5289  0.6997  3.0080  0.6608  18.738  1.8670 17.298  1.9099 1.440035       2.670860  
1 1 1 -16 18 2  o 13.304  1.3619 1.7341  0.2493  1.4430  0.4230  2.1517  0.6068  11.986  1.7647 14.623  2.0749 -2.637669      2.723862  
1 1 1 -16 18 3  o 34.345  1.3782 11.862  0.6617  11.846  1.2161  11.880  1.4513  34.338  1.7708 34.353  2.1124 -0.1482773E-01 2.756444  
1 1 1 -16 18 4  o 7.5694  1.3416 0.6037  0.1422  0.5004  0.3345  0.6800  0.2474  7.0465  2.1651 8.0923  1.5849 -1.045831      2.683207  
1 1 1 -16 18 5  f 37.666  1.7139 14.340  0.9128  14.046  1.7975  14.644  1.8545  37.275  2.4111 38.056  2.4366 -0.7808113     3.427859  
1 1 1 -16 18 6  o 26.109  1.4133 6.9527  0.5070  7.5280  0.9198  6.2460  1.1298  27.358  1.6811 24.861  2.2723 2.497412       2.826545  
1 1 1 -16 18 7  o 23.551  1.5057 5.6624  0.4934  6.4431  0.9488  4.8168  1.0277  25.286  1.8761 21.816  2.3555 3.470566       3.011353  
1 1 1 -16 18 8  o 22.252  1.3764 5.0114  0.4284  5.1625  0.7983  4.8364  0.9245  22.633  1.7636 21.870  2.1136 0.7632866      2.752728  
1 1 1 -16 18 9  o 27.687  1.2942 7.8308  0.4985  9.0018  0.9652  6.5797  1.0312  29.883  1.6149 25.490  2.0228 4.392643       2.588328  
1 1 1 -16 18 10 o 5.5936  1.3507 0.2615  0.1335  0.4637  0.2936  0.0928  0.2449  6.7290  2.0206 4.4582  1.7930 2.270866       2.701419  
1 1 1 -16 18 11 o 25.349  1.4646 6.5586  0.5196  6.6896  0.9671  6.4064  1.1230  25.664  1.8842 25.035  2.2428 0.6293602      2.929256  
1 1 1 -16 18 12 o 5.8849  1.5017 0.2161  0.1734  0.5628  0.3818  -0.0724 0.3178  7.4222  2.3197 4.3476  1.9076 3.074641       3.003314  
1 1 1 -16 18 13 o 21.975  1.8302 5.0150  0.5660  5.6466  1.2248  4.4723  1.0524  23.238  2.6353 20.713  2.5404 2.525116       3.660369  
1 1 1 -16 18 14 o 9.7836  1.5695 1.0298  0.2108  1.0530  0.4623  1.0104  0.3874  9.8529  2.3713 9.7144  2.0569 0.1384926      3.139061  
1 1 1 -16 18 15 o 17.986  1.6338 3.3830  0.4080  3.6962  0.9387  3.1423  0.7217  18.627  2.5196 17.345  2.0806 1.282492       3.267626  
1 1 1 -16 18 16 o 10.354  1.9945 1.1265  0.2531  1.5399  0.8579  0.9535  0.3591  11.350  3.4634 9.3589  1.9792 1.990919       3.989046  
1 1 1 -16 18 17 o 10.247  1.9097 1.1070  0.2460  1.8811  0.7789  0.7497  0.3595  12.351  3.1443 8.1437  2.1682 4.206897       3.819368  
1 1 1 -16 18 18 o 7.2775  1.7394 0.5418  0.1838  0.9788  0.5831  0.3406  0.2685  8.8646  2.8788 5.6904  1.9532 3.174238       3.478848  
1 1 1 -16 18 19 o 9.5022  2.1666 0.0000  0.0000  ?       ?       1.0933  0.4028  ?       ?      9.5022  2.1666 ?              ?         
1 1 1 -16 19 1  o 12.443  1.5982 1.5734  0.2738  1.3379  0.4994  1.8594  0.6062  11.313  2.2870 13.574  2.2331 -2.260488      3.196417  
1 1 1 -16 19 2  o 39.151  1.8121 15.449  0.9945  16.386  2.1903  14.670  1.8216  40.203  2.7240 38.099  2.3906 2.103992       3.624228  
1 1 1 -16 19 3  o 36.250  1.5526 13.188  0.7789  12.648  1.3745  13.894  1.7977  35.435  1.9394 37.065  2.4250 -1.629753      3.105177  
1 1 1 -16 19 4  o 26.223  1.4377 6.9394  0.5323  6.4214  1.0564  7.4654  1.0729  25.229  2.0936 27.216  1.9711 -1.987236      2.875427  
1 1 1 -16 19 5  o 10.980  1.3587 1.1575  0.1964  1.9066  0.5219  0.7057  0.3148  13.756  1.8971 8.2046  1.9456 5.551686       2.717391  
1 1 1 -16 19 6  o 40.191  1.4559 16.306  0.8250  16.319  1.5791  16.292  1.7275  40.226  1.9628 40.157  2.1509 0.6835938E-01  2.911811  
1 1 1 -16 19 7  o 35.616  1.5827 12.821  0.7925  13.219  1.7068  12.476  1.4793  36.105  2.3636 35.127  2.1056 0.9778748      3.165496  
1 1 1 -16 19 8  o 63.425  2.6785 41.831  2.3953  45.986  5.0934  38.143  4.5219  66.353  3.8381 60.497  3.7372 5.856037       5.357059  
1 1 1 -16 19 9  o 30.081  1.1823 9.2871  0.4815  10.147  0.8529  8.1718  1.1056  31.758  1.3428 28.404  1.9463 3.353804       2.364570  
1 1 1 -16 19 10 o 23.909  1.6001 5.8469  0.5360  6.0714  1.0085  5.5922  1.1438  24.439  2.0632 23.378  2.4464 1.061226       3.200252  
1 1 1 -16 19 11 o 10.371  1.1990 1.0879  0.1686  1.4751  0.3870  0.7891  0.2986  12.075  1.6026 8.6658  1.7838 3.409510       2.397976  
1 1 1 -16 19 12 o 29.374  1.6852 8.8454  0.6942  10.527  1.5352  7.4572  1.2673  31.890  2.4071 26.858  2.3592 5.031416       3.370473  
1 1 1 -16 19 13 o 26.127  1.7360 6.9879  0.6016  7.7740  1.5578  6.4934  0.9801  27.105  2.8737 25.148  1.9486 1.957016       3.472074  
1 1 1 -16 19 14 o 14.234  1.5970 2.1448  0.3039  2.1582  0.7041  2.1347  0.5346  14.080  2.5981 14.389  1.8578 -0.3084984     3.193979  
1 1 1 -16 19 15 o 28.359  1.8950 8.7278  0.7532  9.7266  1.4803  7.6932  1.5334  30.191  2.4516 26.527  2.8902 3.663717       3.789943  
1 1 1 -16 19 16 o 8.9128  1.5352 0.8801  0.1897  0.8518  0.3427  0.9151  0.4247  8.8029  1.9928 9.0228  2.3358 -0.2199097     3.070376  
1 1 1 -16 19 17 o 10.746  1.4107 1.2358  0.2057  1.7046  0.4959  0.9034  0.3516  12.529  1.9787 8.9630  2.0111 3.566401       2.821359  
1 1 1 -16 19 18 o 11.119  2.0445 0.0000  0.0000  ?       ?       1.4267  0.4376  ?       ?      11.119  2.0445 ?              ?         
1 1 1 -16 20 1  o 10.107  1.5268 0.9820  0.2113  0.5519  0.3431  1.6719  0.5503  7.3447  2.1801 12.869  2.1381 -5.523860      3.053567  
1 1 1 -16 20 2  o 18.067  1.5773 3.2948  0.4026  3.5344  0.8313  3.0700  0.7805  18.703  2.2224 17.430  2.2389 1.273386       3.154663  
1 1 1 -16 20 3  o 14.276  1.4495 2.0505  0.2914  2.1664  0.6245  1.9491  0.5463  14.648  2.1317 13.904  1.9647 0.7442455      2.899016  
1 1 1 -16 20 4  o 28.762  1.1422 8.3868  0.4410  8.6965  0.7539  7.9503  1.0627  29.437  1.2806 28.086  1.8918 1.350580       2.284450  
1 1 1 -16 20 5  o 15.654  1.1961 2.3937  0.2485  2.8352  0.6564  2.1248  0.3999  16.763  1.9579 14.545  1.3746 2.218692       2.392283  
1 1 1 -16 20 6  o 60.214  2.3589 37.356  2.0048  38.906  3.9419  35.752  4.0797  61.553  3.2020 58.874  3.4648 2.679527       4.717790  
1 1 1 -16 20 7  o 43.178  1.8364 19.048  1.1190  19.690  2.1878  18.375  2.2906  43.959  2.4885 42.396  2.7014 1.563122       3.672842  
1 1 1 -16 20 8  o 19.636  1.4637 3.9127  0.4063  3.8276  0.8185  3.9966  0.8067  19.419  2.1074 19.853  2.0318 -0.4344273     2.927377  
1 1 1 -16 20 9  o 17.067  1.3385 2.9472  0.3213  3.0180  0.6891  2.8855  0.6018  17.246  1.9979 16.888  1.7818 0.3579788      2.676995  
1 1 1 -16 20 10 o 23.191  1.3933 5.4752  0.4539  5.4900  0.9730  5.4623  0.8507  23.192  2.0977 23.189  1.8342 0.3108978E-02  2.786502  
1 1 1 -16 20 11 o 16.818  1.3617 2.8914  0.3219  2.4669  0.6312  3.3331  0.6568  15.537  2.0311 18.099  1.8143 -2.562165      2.723454  
1 1 1 -16 20 12 o 34.287  2.5392 12.586  1.1784  13.935  2.9078  11.666  1.9814  35.391  4.1081 33.184  2.9855 2.207531       5.078317  
1 1 1 -16 20 13 o 30.718  1.9608 10.029  0.8447  9.9928  1.8175  10.060  1.5782  30.530  2.9766 30.907  2.5532 -0.3777561     3.921601  
1 1 1 -16 20 14 o 9.9106  1.2747 0.9612  0.1548  1.3202  0.4646  0.7818  0.2321  11.057  2.1784 8.7639  1.3245 2.293399       2.549413  
1 1 1 -16 20 15 o 21.601  1.9412 4.9296  0.5435  6.0176  1.4995  4.3109  0.8525  23.011  3.2582 20.192  2.1110 2.818262       3.882348  
1 1 1 -16 20 16 o 6.7373  1.5335 0.4754  0.1551  0.5521  0.4269  0.4316  0.2436  7.1780  2.4630 6.2967  1.8275 0.8812542      3.066941  
1 1 1 -16 20 17 o 6.4505  1.4241 0.4477  0.1423  0.6233  0.3352  0.3181  0.2473  7.3785  2.1441 5.5225  1.8749 1.855999       2.848250  
1 1 1 -16 20 18 o 11.241  2.0127 0.0000  0.0000  ?       ?       1.4639  0.4361  ?       ?      11.241  2.0127 ?              ?         
1 1 1 -16 21 1  o 55.027  1.9402 30.909  1.4756  31.616  2.6511  30.022  3.3277  55.859  2.3731 54.195  3.0701 1.664104       3.880329  
1 1 1 -16 21 2  o 55.077  1.8769 30.874  1.4578  29.941  3.0107  31.750  2.8261  54.227  2.7760 55.927  2.5266 -1.700375      3.753705  
1 1 1 -16 21 3  o 26.875  1.2825 7.2825  0.4869  7.7539  0.9847  6.8215  0.9632  27.740  1.7749 26.010  1.8516 1.730068       2.564902  
1 1 1 -16 21 4  o 17.958  1.2334 3.2470  0.3124  3.1731  0.5963  3.3283  0.6563  17.748  1.6799 18.167  1.8063 -0.4186916     2.466748  
1 1 1 -16 21 5  o 21.181  1.2686 4.5292  0.3798  4.4163  0.7669  4.6400  0.7522  20.915  1.8334 21.447  1.7538 -0.5318985     2.537131  
1 1 1 -16 21 6  o 14.836  1.3266 2.2176  0.2751  2.3183  0.6115  2.1353  0.5000  15.128  2.0211 14.544  1.7190 0.5835629      2.653268  
1 1 1 -16 21 7  f 34.988  1.6787 12.477  0.8292  13.585  1.6938  11.415  1.6245  36.525  2.3187 33.451  2.4281 3.073902       3.357438  
1 1 1 -16 21 8  o 58.257  2.3792 35.362  1.9460  35.022  4.1604  35.660  3.6562  57.829  3.5971 58.685  3.1151 -0.8568268     4.758477  
1 1 1 -16 21 9  o 27.692  1.2776 7.8028  0.4968  6.5329  0.9661  9.1471  1.0226  25.344  1.9059 30.040  1.7020 -4.696302      2.555273  
1 1 1 -16 21 10 o 39.390  1.6964 16.158  0.9185  17.868  1.6883  14.117  2.0145  41.862  2.0165 36.917  2.7285 4.945629       3.392767  
1 1 1 -16 21 11 o 28.229  1.5242 8.2341  0.6054  8.8871  1.1862  7.5535  1.2364  29.427  2.0154 27.030  2.2871 2.396898       3.048399  
1 1 1 -16 21 12 o 5.8245  1.4245 0.3176  0.1423  0.3613  0.3074  0.2798  0.2650  6.1299  2.0901 5.5190  1.9359 0.6108284      2.848925  
1 1 1 -16 21 13 o 14.909  1.6299 2.1361  0.3076  3.1880  0.9323  1.6182  0.4591  17.288  2.6963 12.529  1.8320 4.758560       3.259794  
1 1 1 -16 21 14 o 7.2354  1.8800 0.4493  0.2095  0.6966  0.7105  0.3458  0.2971  8.5061  3.1494 5.9648  2.0539 2.541240       3.759948  
1 1 1 -16 21 15 o 27.783  2.8283 9.5419  1.0920  10.502  2.4900  8.7920  1.9448  28.484  4.3710 27.083  3.5905 1.400862       5.656588  
1 1 1 -16 21 16 o 12.904  1.8102 1.8563  0.2612  2.1182  0.8599  1.7421  0.3752  12.895  3.3160 12.913  1.4529 -0.1807976E-01 3.620352  
1 1 1 -16 21 17 o 17.964  2.8652 4.8406  0.6721  4.9464  1.8120  4.7782  1.0684  16.069  5.0598 19.859  2.6899 -3.790102      5.730341  
1 1 1 -16 21 18 o 10.617  2.3595 0.0000  0.0000  ?       ?       1.4186  0.4879  ?       ?      10.617  2.3595 ?              ?         
1 1 1 -16 22 1  f 39.895  1.8409 16.203  1.0195  15.982  1.8290  16.481  2.3034  39.672  2.3051 40.118  2.8708 -0.4461784     3.681705  
1 1 1 -16 22 2  o 26.308  1.3342 6.9678  0.4937  6.5711  0.9180  7.4294  1.0682  25.514  1.7990 27.103  1.9707 -1.589775      2.668345  
1 1 1 -16 22 3  o 45.896  1.9660 21.572  1.2712  21.899  2.4357  21.216  2.6589  46.314  2.6296 45.477  2.9234 0.8374329      3.932037  
1 1 1 -16 22 4  o 8.5714  1.3288 0.7644  0.1531  0.7276  0.2656  0.8145  0.3613  8.3524  1.6488 8.7905  2.0842 -0.4380426     2.657574  
1 1 1 -16 22 5  o 13.247  1.2522 1.7732  0.2324  1.7735  0.4313  1.7728  0.5041  13.259  1.6263 13.234  1.9046 0.2433014E-01  2.504444  
1 1 1 -16 22 6  o 10.297  1.2521 1.0810  0.1753  0.7709  0.3182  1.4613  0.3903  8.5596  1.9082 12.034  1.6217 -3.474244      2.504230  
1 1 1 -16 22 7  o 35.340  1.6271 12.718  0.8084  12.404  1.5107  13.080  1.7389  34.911  2.1636 35.768  2.4308 -0.8570328     3.254255  
1 1 1 -16 22 8  o 31.320  1.4855 10.017  0.6576  10.251  1.3016  9.7784  1.3289  31.703  2.0528 30.936  2.1478 0.7673073      2.971039  
1 1 1 -16 22 9  o 20.615  1.5970 4.3418  0.4640  3.8128  0.8852  4.9244  0.9749  19.291  2.2944 21.939  2.2219 -2.648651      3.193918  
1 1 1 -16 22 10 o 31.144  1.7921 10.093  0.7882  10.888  1.6016  9.3223  1.5518  32.382  2.4731 29.907  2.5943 2.474253       3.584222  
1 1 1 -16 22 11 o 16.630  1.4476 2.8561  0.3385  3.1864  0.6758  2.5245  0.6784  17.626  1.9171 15.634  2.1696 1.992050       2.895213  
1 1 1 -16 22 12 o 27.983  1.8958 8.2849  0.7461  8.9059  1.6173  7.7531  1.3850  28.878  2.8002 27.088  2.5564 1.789896       3.791635  
1 1 1 -16 22 13 o 23.215  1.7816 5.6856  0.5631  6.2368  1.3691  5.3006  0.9564  23.946  2.8588 22.484  2.1269 1.462049       3.563209  
1 1 1 -16 22 14 o 12.793  1.8480 1.7776  0.3090  2.2297  0.7888  1.4864  0.5081  13.952  2.9211 11.634  2.2645 2.318265       3.696099  
1 1 1 -16 22 15 o 12.284  1.9909 1.7151  0.2982  1.9022  0.9224  1.6257  0.4407  12.177  3.5628 12.392  1.7781 -0.2145214     3.981860  
1 1 1 -16 22 16 o 16.992  2.6282 3.9166  0.6124  3.8700  1.2989  3.9582  1.1588  16.549  3.9694 17.435  3.4458 -0.8864670     5.256386  
1 1 1 -16 22 17 o 9.7727  2.1044 0.0000  0.0000  ?       ?       1.1242  0.3995  ?       ?      9.7727  2.1044 ?              ?         
1 1 1 -16 23 1  o 41.240  1.9151 17.452  1.1129  17.964  2.1475  16.902  2.3100  41.921  2.5614 40.559  2.8477 1.361633       3.830161  
1 1 1 -16 23 2  o 21.087  1.4056 4.4881  0.4173  5.1533  0.8910  3.9021  0.7849  22.552  1.9755 19.621  2.0001 2.931080       2.811187  
1 1 1 -16 23 3  o 40.452  1.7846 16.624  1.0019  15.868  1.7796  17.597  2.2926  39.494  2.2530 41.410  2.7682 -1.915821      3.569151  
1 1 1 -16 23 4  o 24.500  1.4971 6.2012  0.4921  6.7278  0.8573  5.4916  1.1554  25.815  1.6605 23.186  2.4915 2.628973       2.994170  
1 1 1 -16 23 5  o 29.676  1.2439 8.8865  0.5207  9.3787  1.0999  8.4439  0.9889  30.446  1.8063 28.906  1.7105 1.539734       2.487714  
1 1 1 -16 23 6  o 7.1621  1.4882 0.5279  0.1624  0.4155  0.3177  0.6454  0.3321  6.4994  2.1251 7.8248  2.0840 -1.325379      2.976403  
1 1 1 -16 23 7  o 33.098  1.7225 11.292  0.7988  11.748  1.5063  10.778  1.7009  33.886  2.2226 32.310  2.6321 1.575928       3.445001  
1 1 1 -16 23 8  o 15.395  1.2922 2.3997  0.2802  2.7436  0.5946  2.0932  0.5299  16.437  1.8088 14.353  1.8459 2.084370       2.584454  
1 1 1 -16 23 9  o 31.899  1.6894 10.616  0.7479  11.409  1.3885  9.6896  1.6211  33.331  2.0828 30.466  2.6605 2.865047       3.378850  
1 1 1 -16 23 10 o 29.902  1.8706 9.4335  0.7811  10.421  1.5006  8.3612  1.6290  31.681  2.3683 28.122  2.8962 3.559259       3.741245  
1 1 1 -16 23 11 o 10.739  1.3520 1.2086  0.2001  1.3651  0.4067  1.0571  0.3937  11.537  1.7627 9.9405  2.0503 1.596668       2.703914  
1 1 1 -16 23 12 o 5.4836  1.3444 0.2218  0.1339  0.5314  0.3219  0.0012  0.2294  7.0790  2.1137 3.8881  1.6618 3.190876       2.688779  
1 1 1 -16 23 13 o 12.293  1.8338 1.6379  0.2938  1.7414  0.7671  1.5736  0.4763  12.303  3.1133 12.283  1.9387 0.2010441E-01  3.667588  
1 1 1 -16 23 14 o 19.328  2.5237 4.5064  0.5409  4.5206  1.6955  4.4997  0.7943  18.043  4.6651 20.613  1.9266 -2.570410      5.047307  
1 1 1 -16 23 15 o 13.861  2.4896 2.5063  0.4971  3.2761  1.0622  1.8290  0.9344  16.030  3.4146 11.693  3.6239 4.336210       4.979167  
1 1 1 -16 23 16 o 5.7390  1.4756 0.3210  0.1421  0.2929  0.4390  0.3345  0.2101  5.9557  2.3984 5.5223  1.7198 0.4333477      2.951270  
1 1 1 -16 23 17 o 13.858  2.9237 0.0000  0.0000  ?       ?       2.6056  0.7851  ?       ?      13.858  2.9237 ?              ?         
1 1 1 -16 24 1  o 10.455  1.3867 1.1318  0.1999  1.3682  0.4131  0.9101  0.3873  11.629  1.7760 9.2812  2.1303 2.347615       2.773484  
1 1 1 -16 24 2  o 35.163  1.6931 12.658  0.8390  11.858  1.7125  13.425  1.6450  34.034  2.5158 36.292  2.2664 -2.257980      3.386110  
1 1 1 -16 24 3  o 17.955  1.2423 3.2338  0.3113  3.5845  0.7057  2.9570  0.5571  18.803  1.8766 17.107  1.6284 1.696180       2.484636  
1 1 1 -16 24 4  o 19.164  1.2232 3.7882  0.3038  4.0241  0.5018  3.4260  0.7700  19.992  1.2551 18.336  2.0999 1.656672       2.446352  
1 1 1 -16 24 5  o 24.150  1.4754 5.9563  0.4895  5.9185  1.1320  5.9851  0.8623  24.016  2.3569 24.285  1.7753 -0.2691898     2.950713  
1 1 1 -16 24 6  o 17.458  1.5113 3.1184  0.3712  3.5181  0.7506  2.7273  0.7346  18.586  2.0191 16.329  2.2492 2.257090       3.022575  
1 1 1 -16 24 7  f 14.295  1.3424 2.0773  0.2645  2.1092  0.6105  2.0529  0.4668  14.359  2.1258 14.231  1.6400 0.1281996      2.684855  
1 1 1 -16 24 8  f 8.5440  1.5153 0.7692  0.1856  0.5196  0.3437  1.0621  0.4034  7.0965  2.1975 9.9915  2.0869 -2.895048      3.030560  
1 1 1 -16 24 9  o 13.320  1.1799 1.8066  0.2221  1.7063  0.4328  1.9124  0.4562  12.940  1.6723 13.700  1.6650 -0.7603874     2.359822  
1 1 1 -16 24 10 o 21.974  1.6187 4.9922  0.4958  5.4484  1.1254  4.6331  0.8861  22.792  2.4689 21.156  2.0941 1.635969       3.237376  
1 1 1 -16 24 11 o 33.387  2.9536 12.972  1.3940  12.657  2.7978  13.286  2.7782  32.897  4.2523 33.877  4.1004 -0.9801483     5.907252  
1 1 1 -16 24 12 o 29.157  2.3785 9.5684  0.9788  9.3893  1.8823  9.7625  2.0392  28.984  3.2471 29.330  3.4763 -0.3455791     4.756931  
1 1 1 -16 24 13 f 24.157  2.3828 6.8172  0.8140  6.7722  1.6141  6.8630  1.6420  24.097  3.3492 24.216  3.3903 -0.1184807     4.765603  
1 1 1 -16 24 14 o 13.344  1.9179 2.0077  0.3096  2.2822  0.9164  1.8676  0.4676  13.419  3.4071 13.269  1.7622 0.1506119      3.835873  
1 1 1 -16 24 15 o 8.1438  1.7624 0.7558  0.2073  0.9341  0.5653  0.6525  0.3274  8.7396  2.8342 7.5480  2.0957 1.191550       3.524839  
1 1 1 -16 24 16 o 7.5270  1.5093 0.6031  0.1549  1.0998  0.4555  0.3472  0.2347  9.4517  2.4033 5.6023  1.8264 3.849367       3.018516  
1 1 1 -16 25 1  o 5.0711  1.2836 0.1882  0.1249  0.3673  0.2528  0.0132  0.2470  6.0313  1.8881 4.1109  1.7393 1.920424       2.567161  
1 1 1 -16 25 2  o 10.778  1.2294 1.2129  0.1790  0.9381  0.3597  1.4851  0.3564  9.4294  1.9712 12.126  1.4696 -2.696241      2.458713  
1 1 1 -16 25 3  o 29.808  1.5408 9.0937  0.6479  8.5021  1.3101  9.6724  1.2817  28.820  2.2730 30.797  2.0808 -1.977146      3.081616  
1 1 1 -16 25 4  o 6.3860  1.2958 0.4149  0.1299  0.2305  0.2667  0.5902  0.2533  5.2859  1.9331 7.4862  1.7261 -2.200300      2.591597  
1 1 1 -16 25 5  o 19.906  1.6147 4.0676  0.4534  3.9480  0.9350  4.1802  0.8801  19.599  2.3852 20.213  2.1771 -0.6135521     3.229353  
1 1 1 -16 25 6  o 13.760  1.1703 1.9614  0.2211  2.4428  0.4352  1.4643  0.4494  15.541  1.4001 11.979  1.8758 3.562077       2.340646  
1 1 1 -16 25 7  o 6.5777  1.2937 0.4557  0.1253  0.3708  0.2880  0.5212  0.2219  6.1318  2.0232 7.0236  1.6128 -0.8918300     2.587379  
1 1 1 -16 25 8  o 34.349  2.2529 12.655  1.0885  11.953  2.2550  13.310  2.1042  33.279  3.3880 35.420  2.9704 -2.140690      4.505754  
1 1 1 -16 25 9  o 4.7133  1.3006 0.1239  0.1297  -0.0060 0.2880  0.2303  0.2358  4.3267  1.8560 5.1000  1.8226 -0.7733464     2.601227  
1 1 1 -16 25 10 o 25.816  2.1465 7.1954  0.7800  6.3771  1.4522  8.1447  1.6848  24.268  2.9921 27.365  3.0785 -3.096512      4.292979  
1 1 1 -16 25 11 o 13.226  1.5471 1.8795  0.2791  1.6130  0.5693  2.1359  0.5477  12.126  2.4332 14.327  1.9114 -2.201153      3.094120  
1 1 1 -16 25 12 o 20.675  1.8952 4.6548  0.5461  5.1440  1.2415  4.2707  0.9748  21.487  2.8890 19.864  2.4538 1.623035       3.790465  
1 1 1 -16 25 13 o 10.734  1.4369 1.2685  0.2059  1.1662  0.4761  1.3465  0.3629  10.119  2.3881 11.349  1.5988 -1.229985      2.873859  
1 1 1 -16 25 14 o 16.118  2.4619 3.3414  0.5362  2.9502  0.9498  3.8484  1.2313  15.309  3.2054 16.926  3.7374 -1.617479      4.923717  
1 1 1 -16 25 15 o 7.8740  1.7301 0.7353  0.2017  0.7555  0.5783  0.7245  0.3097  7.8393  2.8488 7.9087  1.9641 -0.6946087E-01 3.460256  
1 1 1 -16 25 16 o 3.8030  1.3982 0.0000  0.0000  ?       ?       0.1336  0.1397  ?       ?      3.8030  1.3982 ?              ?         
1 1 1 -16 26 1  o 10.751  1.1285 1.1510  0.1658  1.3118  0.4051  1.0395  0.2807  11.357  1.7833 10.144  1.3834 1.213144       2.256985  
1 1 1 -16 26 2  o 6.8144  1.3755 0.4849  0.1385  0.4887  0.2966  0.4815  0.2599  6.8592  2.0247 6.7697  1.8622 0.8948278E-01  2.750902  
1 1 1 -16 26 3  o 26.339  1.6765 7.1541  0.6170  7.1198  1.1328  7.1952  1.3552  26.341  2.1502 26.336  2.5729 0.5048752E-02  3.353052  
1 1 1 -16 26 4  o 32.121  2.1375 10.908  0.9675  10.385  1.9900  11.403  1.8829  31.280  3.1809 32.962  2.8561 -1.682344      4.275002  
1 1 1 -16 26 5  o 5.0979  1.2354 0.2389  0.1090  0.1671  0.2199  0.3094  0.2159  4.6597  1.7469 5.5361  1.7473 -0.8763442     2.470739  
1 1 1 -16 26 6  o 6.6467  1.3424 0.4639  0.1325  0.4262  0.2849  0.4968  0.2478  6.4444  2.0018 6.8489  1.7893 -0.4045038     2.684871  
1 1 1 -16 26 7  o 21.973  1.5680 4.9731  0.4845  4.5436  0.8960  5.4788  1.0550  20.973  2.1361 22.974  2.2961 -2.000620      3.136075  
1 1 1 -16 26 8  o 23.769  1.9564 6.0072  0.6575  5.8030  1.2953  6.2176  1.3351  23.356  2.7731 24.182  2.7605 -0.8264809     3.912878  
1 1 1 -16 26 9  o 25.317  1.8806 6.8322  0.6472  6.8123  1.5312  6.8468  1.1209  25.032  3.0585 25.601  2.1892 -0.5687866     3.761266  
1 1 1 -16 26 10 o 8.9990  1.3967 0.8900  0.1712  1.0528  0.2953  0.6653  0.4072  10.143  1.4559 7.8555  2.3839 2.287071       2.793366  
1 1 1 -16 26 11 o 16.593  1.3929 2.8621  0.3171  3.1047  0.7547  2.6863  0.5468  17.092  2.2078 16.094  1.6988 0.9985142      2.785714  
1 1 1 -16 26 12 o 7.3790  1.4768 0.5315  0.1375  0.8931  0.4534  0.3742  0.1973  8.8636  2.4679 5.8944  1.6227 2.969203       2.953604  
1 1 1 -16 26 13 o 7.4039  1.4005 0.6160  0.1480  0.5516  0.3540  0.6623  0.2542  7.0362  2.2390 7.7717  1.6828 -0.7355075     2.800911  
1 1 1 -16 26 14 o 6.5059  1.3123 0.4677  0.1233  0.5486  0.2958  0.4098  0.2114  6.9368  2.0139 6.0750  1.6832 0.8617368      2.624686  
1 1 1 -16 26 15 o 13.134  2.7908 2.8339  0.5617  2.9184  1.0758  2.7415  1.1753  13.639  3.8029 12.628  4.0857 1.011519       5.581666  
1 1 1 -16 27 1  o 5.0087  1.1246 0.2491  0.0879  0.2701  0.2025  0.2330  0.1554  5.2254  1.6967 4.7921  1.4765 0.4332900      2.249188  
1 1 1 -16 27 2  o 8.1831  1.2247 0.7033  0.1374  0.5290  0.2551  0.9069  0.2979  7.0632  1.8004 9.3030  1.6609 -2.239829      2.449456  
1 1 1 -16 27 3  o 10.001  1.0109 1.0154  0.1427  1.0884  0.2844  0.9420  0.2862  10.367  1.3716 9.6351  1.4853 0.7323942      2.021735  
1 1 1 -16 27 4  f 20.622  1.7703 4.4233  0.5149  3.9787  0.9805  4.9149  1.0844  19.532  2.5101 21.713  2.4971 -2.181217      3.540622  
1 1 1 -16 27 5  o 4.7141  1.1506 0.2053  0.0925  0.2036  0.2069  0.2067  0.1674  4.7990  1.7078 4.6291  1.5424 0.1699100      2.301188  
1 1 1 -16 27 6  o 18.746  1.4542 3.6338  0.3837  3.6885  0.7315  3.5736  0.8070  18.929  1.9323 18.562  2.1738 0.3674335      2.908483  
1 1 1 -16 27 7  o 5.6165  1.3485 0.2999  0.1292  0.2199  0.2547  0.3822  0.2624  5.1280  1.8878 6.1049  1.9262 -0.9768767     2.697023  
1 1 1 -16 27 8  o 4.1931  1.1494 0.1014  0.1001  0.0101  0.1920  0.2009  0.2092  3.6075  1.5302 4.7787  1.7156 -1.171207      2.298856  
1 1 1 -16 27 9  o 7.9159  1.3169 0.6786  0.1445  0.7356  0.2675  0.6116  0.3142  8.3121  1.6680 7.5197  2.0383 0.7923188      2.633823  
1 1 1 -16 27 10 o 15.348  1.3987 1.9554  0.2396  4.3499  0.9462  1.1432  0.3209  20.160  2.3467 10.537  1.5227 9.622401       2.797423  
1 1 1 -16 27 11 o 13.755  1.5428 1.6185  0.2189  3.2777  0.9455  1.1185  0.2849  17.088  2.7664 10.421  1.3667 6.666817       3.085567  
1 1 1 -16 27 12 o 7.4430  1.2986 0.6187  0.1385  0.4316  0.3420  0.7461  0.2329  6.4104  2.2040 8.4756  1.3739 -2.065244      2.597170  
1 1 1 -16 27 13 o 6.0405  1.3650 0.2972  0.0918  0.7653  0.4168  0.1649  0.1178  8.0674  2.4044 4.0137  1.2931 4.053721       2.730055  
1 1 1 -16 27 14 o 8.9332  1.5212 0.9020  0.1795  1.2538  0.4789  0.6911  0.2870  10.124  2.3987 7.7428  1.8716 2.380944       3.042467  
1 1 1 -16 28 1  o 5.7114  1.0958 0.3365  0.0859  0.3492  0.2298  0.3289  0.1372  5.8301  1.7950 5.5927  1.2573 0.2374406      2.191529  
1 1 1 -16 28 2  o 30.317  2.5456 9.4142  0.9843  13.283  2.8989  7.4252  1.4904  34.174  4.2413 26.460  2.8164 7.714533       5.091269  
1 1 1 -16 28 3  o 27.184  2.2905 7.7455  0.8509  10.013  2.1235  6.2295  1.4197  30.214  3.5141 24.154  2.9388 6.059572       4.581019  
1 1 1 -16 28 4  o 6.9321  1.2884 0.5032  0.1299  0.6912  0.2821  0.3428  0.2408  8.0542  1.7974 5.8099  1.8465 2.244351       2.576875  
1 1 1 -16 28 5  o 22.831  2.2493 5.6844  0.7237  6.0263  1.4218  5.3300  1.4739  23.630  3.0084 22.033  3.3447 1.597057       4.498623  
1 1 1 -16 28 6  o 16.933  1.5690 2.9143  0.3656  2.1133  0.6261  4.0382  0.8786  14.221  2.2015 19.644  2.2362 -5.423647      3.138058  
1 1 1 -16 28 7  o 17.829  1.4170 3.3082  0.3569  3.0817  0.6910  3.5501  0.7380  17.197  2.0091 18.462  1.9986 -1.264723      2.833916  
1 1 1 -16 28 8  o 4.9715  1.1438 0.2412  0.0914  0.1753  0.2369  0.2827  0.1488  4.7697  1.8069 5.1734  1.4029 -0.4037490     2.287557  
1 1 1 -16 28 9  o 9.8823  1.5152 0.9908  0.1850  1.4263  0.5510  0.7706  0.2786  11.286  2.5069 8.4788  1.7028 2.806948       3.030488  
1 1 1 -16 28 10 o 5.2278  1.2494 0.2538  0.0996  0.3907  0.2868  0.1810  0.1526  6.1295  2.0188 4.3261  1.4725 1.803328       2.498808  
1 1 1 -16 28 11 o 12.707  1.7716 0.7255  0.1237  4.9826  1.3312  0.2894  0.1364  20.222  3.2913 5.1912  1.3120 15.03123       3.543145  
1 1 1 -16 28 12 o 5.0324  1.2056 0.2423  0.0948  0.3788  0.2607  0.1642  0.1490  5.9207  1.9251 4.1441  1.4520 1.776625       2.411285  
1 1 1 -16 28 13 o 9.8958  1.8775 0.7984  0.1521  2.5377  0.9329  0.4597  0.1817  13.336  3.4664 6.4552  1.4437 6.881138       3.755027  
1 1 1 -16 28 14 o 6.2982  1.3361 0.4301  0.1197  0.7064  0.3338  0.2756  0.1867  7.5970  2.1184 4.9994  1.6289 2.597623       2.672258  
1 1 1 -16 29 1  f 16.729  1.8420 2.9974  0.4228  2.4725  0.7994  3.5868  0.8976  15.012  2.7661 18.446  2.4331 -3.433720      3.683928  
1 1 1 -16 29 2  o 9.0981  1.4095 0.5834  0.1103  1.7205  0.6151  0.3348  0.1344  12.556  2.5383 5.6398  1.2262 6.916591       2.818964  
1 1 1 -16 29 3  o 16.308  1.3709 2.5029  0.2840  3.8866  0.8616  1.8224  0.4237  19.271  2.2354 13.344  1.5876 5.927057       2.741854  
1 1 1 -16 29 4  o 17.059  1.4570 3.0287  0.3494  3.0088  0.6566  3.0513  0.7467  17.042  1.9264 17.077  2.1863 -0.3467369E-01 2.913935  
1 1 1 -16 29 5  o 9.9025  1.2681 1.0331  0.1693  1.1616  0.3796  0.9296  0.3057  10.438  1.8876 9.3670  1.6939 1.070877       2.536184  
1 1 1 -16 29 6  o 21.098  2.1385 4.9196  0.6283  4.6979  1.3637  5.1091  1.1650  20.445  3.3349 21.751  2.6779 -1.306019      4.277037  
1 1 1 -16 29 7  o 9.9612  1.1577 0.5893  0.0992  2.4792  0.5975  0.2132  0.1189  15.411  1.9384 4.5113  1.2663 10.89980       2.315405  
1 1 1 -16 29 8  o 12.912  1.8785 0.3976  0.0744  5.8988  1.6087  0.1308  0.0780  22.271  3.6117 3.5544  1.0348 18.71614       3.756976  
1 1 1 -16 29 9  o 4.9172  1.2113 0.1638  0.0696  0.5070  0.3282  0.0714  0.0884  6.8431  2.1533 2.9914  1.1101 3.851754       2.422554  
1 1 1 -16 29 10 o 5.3721  1.1933 0.1902  0.0639  0.6862  0.3441  0.0770  0.0785  7.7924  2.1424 2.9519  1.0517 4.840567       2.386615  
1 1 1 -16 29 11 o 6.5247  1.1919 0.2565  0.0732  1.1783  0.4159  0.0597  0.0888  10.174  2.1142 2.8757  1.1012 7.298017       2.383778  
1 1 1 -16 29 12 o 9.3160  1.2257 0.4160  0.0807  2.7031  0.6667  0.1012  0.0918  15.361  2.1701 3.2705  1.1400 12.09096       2.451365  
1 1 1 -16 29 13 o 6.0774  1.6933 0.3179  0.2259  0.5178  0.3635  -0.0105 0.5970  6.6062  2.2722 5.5486  2.5113 1.057641       3.386674  
1 1 1 -16 30 1  o 8.8395  1.9514 0.8433  0.2638  0.7678  0.4544  0.9478  0.6286  8.3922  2.5126 9.2869  2.9864 -0.8947382     3.902842  
1 1 1 -16 30 2  o 6.2888  1.5945 0.3597  0.1783  0.2692  0.3193  0.4743  0.4036  5.6598  2.1081 6.9177  2.3928 -1.257888      3.188944  
1 1 1 -16 30 3  o 4.9928  0.8805 0.2588  0.0596  0.2848  0.1496  0.2417  0.0989  5.1926  1.4058 4.7930  1.0604 0.3996749      1.760921  
1 1 1 -16 30 4  o 13.606  2.8494 0.2184  0.0527  8.4270  2.7219  0.0565  0.0537  24.707  5.6318 2.5055  0.8721 22.20115       5.698876  
1 1 1 -16 30 5  o 9.1041  0.9786 0.3924  0.0587  2.1022  0.5004  0.1651  0.0665  14.240  1.7570 3.9685  0.8622 10.27104       1.957130  
1 1 1 -16 30 6  o 7.0014  1.1339 0.2243  0.0547  1.3998  0.4514  0.0623  0.0622  11.348  2.0651 2.6545  0.9371 8.693707       2.267745  
1 1 1 -16 30 7  o 5.6094  1.1060 0.2126  0.0570  0.7085  0.3160  0.1034  0.0696  8.0244  1.9787 3.1944  0.9889 4.830017       2.212058  
1 1 1 -16 30 8  o 12.005  1.0659 1.3544  0.1579  2.0803  0.5029  1.0221  0.2302  14.019  1.7935 9.9899  1.1523 4.029520       2.131781  
1 1 1 -16 30 9  o 10.512  2.0637 0.3739  0.0794  4.0846  1.3531  0.1425  0.0844  17.331  3.9845 3.6932  1.0766 13.63789       4.127414  
1 1 1 -16 30 10 o 5.5167  1.1508 0.2343  0.0615  0.6195  0.3172  0.1417  0.0763  7.3719  2.0682 3.6614  1.0099 3.710504       2.301591  
1 1 1 -16 30 11 o 6.8802  1.0820 0.4193  0.0873  1.0014  0.3157  0.1966  0.1207  9.4664  1.7320 4.2940  1.2971 5.172390       2.163926  
1 1 1 -16 30 12 o 8.0380  2.0984 0.8129  0.3129  0.9078  0.4606  0.6119  0.9754  8.4329  2.5307 7.6431  3.3478 0.7897544      4.196709  
1 1 1 -16 31 1  o 9.1242  1.8434 0.9280  0.2432  0.9073  0.4105  0.9582  0.5966  9.0389  2.2716 9.2096  2.9039 -0.1707153     3.686847  
1 1 1 -16 31 2  o 22.948  3.5309 7.2079  1.1167  8.1456  2.2572  6.2899  2.2100  24.858  4.7111 21.038  5.2608 3.820501       7.061894  
1 1 1 -16 31 3  o 16.902  3.0622 3.7093  0.7256  3.3503  1.2939  4.1677  1.6520  16.259  4.0009 17.545  4.6371 -1.286057      6.124487  
1 1 1 -16 31 4  o 16.379  3.3767 3.7586  0.8333  4.3423  1.7316  3.2173  1.6062  17.649  4.7856 15.109  4.7651 2.539582       6.753358  
1 1 1 -16 31 5  o 11.507  2.3125 1.4301  0.3284  1.0983  0.4626  2.2417  1.1318  9.8711  2.3698 13.143  3.9716 -3.271713      4.624902  
1 1 1 -16 31 6  o 6.2923  1.5461 0.3888  0.1723  0.4998  0.2983  0.2369  0.4081  6.7643  2.0380 5.8204  2.3254 0.9438658      3.092110  
1 1 1 -16 31 7  o 2.4332  0.7169 0.0226  0.0240  0.0763  0.1231  0.0096  0.0298  3.3325  1.2920 1.5339  0.6220 1.798570       1.433890  
1 1 1 -16 31 8  o 7.5998  2.0764 0.1938  0.0584  2.1631  1.1523  0.0887  0.0615  12.237  4.0468 2.9624  0.9317 9.274739       4.152715  
1 1 1 -16 31 9  o 5.3349  1.4502 0.1014  0.0388  0.8744  0.5503  0.0427  0.0418  8.4848  2.7968 2.1851  0.7683 6.299704       2.900391  
1 1 1 -16 31 10 o 12.576  3.0438 2.7371  0.6266  3.3694  1.8063  2.4012  0.9594  12.376  4.9087 12.775  3.6006 -0.3997116     6.087652  
1 1 1 -16 31 11 o 7.2411  1.7970 0.6281  0.2270  0.6976  0.3577  0.5072  0.6211  7.5695  2.2199 6.9127  2.8265 0.6567335      3.594048  
1 1 1 -16 32 1  o 6.8451  1.7255 0.4653  0.2102  0.3360  0.3853  0.6206  0.4627  6.1308  2.3094 7.5594  2.5645 -1.428657      3.451067  
1 1 1 -16 32 2  o 5.2041  1.4318 0.1981  0.1461  0.1250  0.2479  0.3031  0.3558  4.5294  1.8112 5.8789  2.2181 -1.349521      2.863643  
1 1 1 -16 32 3  o 8.4987  1.8825 0.7736  0.2219  0.6391  0.3273  1.0568  0.6891  7.5691  2.0932 9.4283  3.1296 -1.859157      3.765054  
1 1 1 -16 32 4  o 8.2349  1.8971 0.7658  0.2538  0.8557  0.4261  0.6334  0.6277  8.6357  2.3882 7.8340  2.9484 0.8017559      3.794262  
1 1 1 -16 32 5  o 6.9318  1.6923 0.4522  0.1973  0.1784  0.3198  0.8930  0.5148  5.1450  2.0574 8.7186  2.6875 -3.573654      3.384632  
1 1 1 -16 32 6  o 6.6621  1.9528 0.3113  0.2495  0.1883  0.3586  0.5928  0.8204  5.3507  2.1623 7.9735  3.2524 -2.622858      3.905584  
1 1 1 -16 32 7  o 13.516  3.6123 3.4641  0.9586  3.0404  1.9630  3.8683  1.8735  12.642  5.0796 14.391  5.1374 -1.749758      7.224612  
1 1 1 -16 32 8  o 8.0521  2.0332 0.7728  0.2844  0.7069  0.4814  0.8680  0.6949  7.7123  2.6158 8.3919  3.1133 -0.6796050     4.066325  
1 1 1 -16 32 9  o 10.869  3.1378 2.2959  0.7649  2.3864  1.4744  2.1984  1.5895  11.127  4.4280 10.611  4.4471 0.5162697      6.275675  
1 1 1 -16 32 10 o 10.229  2.7894 1.8720  0.5622  2.4340  1.2745  1.4285  1.0058  11.155  4.2006 9.3020  3.6712 1.853326       5.578809  
1 1 1 -16 33 1  o 13.181  2.3115 2.2133  0.4204  2.2217  0.7219  2.2016  1.0067  13.659  2.7392 12.703  3.7241 0.9565973      4.622956  
1 1 1 -16 33 2  o 15.256  3.0270 3.4232  0.6813  3.6272  1.3512  3.2156  1.3743  15.874  4.1931 14.638  4.3670 1.235986       6.054099  
1 1 1 -16 33 3  o 10.895  2.0712 1.4742  0.3278  1.6019  0.6276  1.3345  0.6864  11.505  2.7591 10.285  3.0898 1.219287       4.142436  
1 1 1 -16 33 4  f 5.5615  1.5873 0.1991  0.1819  0.2913  0.2712  0.0114  0.5524  5.4458  1.9535 5.6771  2.5023 -0.2313066     3.174531  
1 1 1 -16 33 5  o 7.8195  1.9646 0.6753  0.2484  0.5551  0.3802  0.9019  0.7168  7.0161  2.3247 8.6229  3.1678 -1.606798      3.929281  
1 1 1 -16 33 6  o 9.0271  2.4315 1.0366  0.4439  1.2904  0.8090  0.7279  0.9839  9.7494  3.3861 8.3048  3.4906 1.444557       4.863081  
1 1 1 -16 33 7  o 5.5051  1.6146 0.2117  0.1795  0.1570  0.2673  0.3237  0.5467  4.6802  1.8770 6.3300  2.6276 -1.649757      3.229179  
1 1 1 -16 33 8  o 9.4338  2.2944 1.0553  0.2805  0.6595  0.3752  2.2284  1.1121  7.3813  2.2981 11.486  3.9720 -4.104929      4.588862  
1 1 1 -16 33 9  o 10.169  3.0727 2.4336  0.7614  1.8707  1.3061  3.2201  1.8254  9.5790  4.0238 10.759  4.6450 -1.179481      6.145433  
1 1 1 -16 34 1  o 6.3241  1.8632 0.2403  0.2822  0.4424  0.4677  -0.0671 0.7115  6.6069  2.5283 6.0412  2.7376 0.5656891      3.726491  
1 1 1 -16 34 2  o 11.675  3.2311 2.4161  0.7460  2.0895  1.1613  3.0028  2.0858  11.507  4.0511 11.843  5.0347 -0.3357868     6.462183  
1 1 1 -16 34 3  o 6.5270  1.9128 0.3467  0.2578  0.2925  0.3881  0.4540  0.7680  5.7843  2.2812 7.2696  3.0711 -1.485269      3.825617  
1 1 1 -16 34 4  o 10.442  1.9817 1.4115  0.3025  1.6109  0.5856  1.1985  0.6256  11.375  2.6256 9.5097  2.9689 1.864986       3.963358  
1 1 1 -16 34 5  f 7.3283  1.5390 0.6097  0.2026  0.9620  0.3395  0.0887  0.5021  9.1467  1.9176 5.5099  2.4077 3.636786       3.078017  
1 1 1 -16 34 6  o 6.7480  1.7621 0.5024  0.2085  0.3868  0.3348  0.6931  0.5526  5.9843  2.1682 7.5117  2.7783 -1.527392      3.524183  
1 1 1 -16 34 7  o 9.0423  2.2903 1.2227  0.3810  1.3721  0.6793  1.0317  0.8677  9.7208  3.1022 8.3638  3.3703 1.357029       4.580673  
1 1 1 -16 35 1  o 5.8796  1.6836 0.2959  0.2114  0.3274  0.3466  0.2468  0.5419  5.7249  2.1806 6.0343  2.5658 -0.3093677     3.367182  
1 1 1 -16 35 2  o 7.0269  1.8997 0.5555  0.2699  0.7311  0.5204  0.3664  0.5606  7.6282  2.7092 6.4256  2.6637 1.202631       3.799362  
1 1 1 -16 35 3  o 10.116  2.2898 1.4619  0.3583  1.3715  0.5702  1.6147  0.9640  10.227  2.7341 10.004  3.6739 0.2228355      4.579592  
1 1 1 -16 35 4  o 12.345  2.7745 2.6122  0.5429  2.7318  1.1378  2.5031  1.0384  12.458  4.0190 12.233  3.8261 0.2256050      5.548967  
1 1 1 -16 35 5  o 7.2370  1.9791 0.6211  0.2973  0.7870  0.4454  0.2882  0.8940  7.7465  2.5159 6.7275  3.0557 1.018996       3.958146  
1 1 1 -15 0  1  o 90.602  3.3022 82.467  4.0872  88.762  9.6927  77.877  7.0675  93.432  5.2212 87.773  4.0444 -0.000000      0.000000  
1 1 1 -15 0  2  o 8.2301  2.0492 0.8989  0.2167  0.8039  0.5387  0.9629  0.3625  7.4233  3.3755 9.0369  2.3244 0.000000       0.000000  
1 1 1 -15 0  3  o 39.273  2.2672 15.772  1.2429  15.921  2.4882  15.624  2.4833  39.464  3.1932 39.081  3.2194 -0.000000      0.000000  
1 1 1 -15 0  4  o 14.334  2.2922 2.3349  0.4035  1.7809  0.7458  2.9877  0.8791  12.011  3.5728 16.657  2.8725 0.000000       0.000000  
1 1 1 -15 0  5  o 47.764  2.0931 23.145  1.4008  23.841  2.7568  22.427  2.8477  48.524  2.8613 47.005  3.0556 -0.000000      0.000000  
1 1 1 -15 0  6  o 95.550  3.4088 92.683  4.4188  91.972  10.399  93.209  7.6838  95.023  5.5107 96.076  4.0139 -0.000000      0.000000  
1 1 1 -15 0  7  o 6.0799  2.7769 -0.0312 0.5059  -0.4702 0.8467  0.6204  1.2568  4.5029  3.0888 7.6568  4.6156 -0.000000      0.000000  
1 1 1 -15 0  8  o 24.916  1.8931 6.2993  0.6409  5.1221  1.1134  7.8958  1.5101  22.175  2.5692 27.656  2.7810 -0.000000      0.000000  
1 1 1 -15 0  9  o 104.355 3.3477 110.227 4.8897  112.843 10.503  107.947 9.1489  105.437 5.0049 103.274 4.4472 -0.000000      0.000000  
1 1 1 -15 0  10 o 30.001  1.9907 9.3144  0.8232  8.1482  1.6649  10.455  1.6283  28.015  3.0339 31.987  2.5780 0.000000       0.000000  
1 1 1 -15 0  11 o 138.256 4.6921 191.925 8.6522  216.442 22.050  176.093 14.240  144.895 7.6539 131.617 5.4296 0.000000       0.000000  
1 1 1 -15 0  12 o 27.641  2.0248 8.0006  0.7132  8.6272  1.1761  7.0350  1.8121  29.128  2.0389 26.155  3.4988 -0.000000      0.000000  
1 1 1 -15 0  13 f 6.7518  2.6219 0.6225  0.3545  0.4640  0.9074  0.7241  0.5818  6.5339  3.9309 6.9697  3.4708 -0.000000      0.000000  
1 1 1 -15 0  14 o 73.394  3.3331 57.027  2.9904  60.561  4.7383  50.980  8.1069  77.280  3.0762 69.507  5.9139 0.000000       0.000000  
1 1 1 -15 0  15 o 10.514  3.9962 1.5180  0.7864  1.5180  0.7864  1.5180  0.7864  10.514  3.9962 10.514  3.9962 0.000000       0.000000  
1 1 1 -15 0  16 o 22.615  2.4965 5.3513  1.1052  5.3513  1.1052  5.3513  1.1052  22.615  2.4965 22.615  2.4965 0.000000       0.000000  
1 1 1 -15 0  17 o 39.881  2.7389 16.400  2.1637  16.400  2.1637  16.400  2.1637  39.881  2.7389 39.881  2.7389 -0.000000      0.000000  
1 1 1 -15 0  18 o 26.400  4.3760 7.8072  2.1446  7.8072  2.1446  7.8072  2.1446  26.400  4.3760 26.400  4.3760 0.000000       0.000000  
1 1 1 -15 0  19 o 13.539  3.7913 2.3016  0.8875  2.3016  0.8875  2.3016  0.8875  13.539  3.7913 13.539  3.7913 0.000000       0.000000  
1 1 1 -15 0  20 o 19.310  3.2185 4.1717  1.1520  4.1717  1.1520  4.1717  1.1520  19.310  3.2185 19.310  3.2185 0.000000       0.000000  
1 1 1 -15 0  21 o 8.1725  4.1508 1.1571  0.8398  1.1571  0.8398  1.1571  0.8398  8.1725  4.1508 8.1725  4.1508 0.000000       0.000000  
1 1 1 -15 0  22 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -15 1  1  o 23.209  1.3760 5.3960  0.4499  5.4389  0.9505  5.3574  0.8541  23.295  2.0401 23.124  1.8469 0.1703568      2.751927  
1 1 1 -15 1  2  o 47.956  1.5432 23.074  1.0456  21.914  2.0919  24.233  2.0905  46.747  2.2375 49.165  2.1260 -2.418091      3.086447  
1 1 1 -15 1  3  o 134.990 1.8129 182.861 3.4605  187.922 6.9930  177.902 6.8502  136.841 2.5552 133.139 2.5726 3.701462       3.625892  
1 1 1 -15 1  4  o 82.203  1.8531 67.730  2.1513  64.668  4.1345  71.051  4.4849  80.274  2.5752 84.132  2.6654 -3.858109      3.706252  
1 1 1 -15 1  5  o 61.922  1.5057 38.413  1.3167  37.730  2.5409  39.147  2.7327  61.355  2.0707 62.488  2.1866 -1.133846      3.011446  
1 1 1 -15 1  6  o 94.621  2.1829 90.418  2.4244  91.179  3.6093  88.859  7.3851  95.390  1.8919 93.851  3.9345 1.539497       4.365709  
1 1 1 -15 1  7  o 110.353 2.2627 117.720 2.7944  135.400 9.5261  110.381 3.9544  115.758 4.1147 104.947 1.8840 10.81071       4.525459  
1 1 1 -15 1  8  o 68.570  1.6461 47.168  1.5960  48.370  3.2230  45.988  3.1617  69.436  2.3208 67.704  2.3350 1.732635       3.292156  
1 1 1 -15 1  9  o 42.542  1.5876 18.191  0.9516  18.871  1.8391  17.462  1.9718  43.375  2.1200 41.709  2.3638 1.665905       3.175161  
1 1 1 -15 1  10 o 89.277  1.9317 80.164  2.4272  80.090  5.1425  80.230  4.5970  89.210  2.8822 89.345  2.5726 -0.1350555     3.863367  
1 1 1 -15 1  11 o 32.196  1.2897 10.366  0.5841  12.106  1.2373  8.8103  1.1066  34.750  1.7802 29.642  1.8666 5.108242       2.579435  
1 1 1 -15 1  12 o 105.659 2.6866 113.305 4.0107  120.934 8.2401  106.070 7.8141  109.132 3.7753 102.185 3.8235 6.946304       5.373281  
1 1 1 -15 1  13 o 67.428  1.9991 46.207  1.8639  43.923  4.1669  48.054  3.3724  65.819  3.1654 69.036  2.4425 -3.217331      3.998165  
1 1 1 -15 1  14 o 9.2114  1.7682 0.8173  0.2495  0.3268  0.4342  1.4799  0.5865  6.5589  2.4554 11.864  2.5450 -5.305088      3.536387  
1 1 1 -15 1  15 o 35.949  2.1752 13.202  1.1039  14.189  2.3122  12.301  2.1124  37.224  3.1058 34.674  3.0461 2.549969       4.350318  
1 1 1 -15 1  16 o 28.182  1.7519 8.0463  0.6899  7.4171  1.2413  8.8335  1.5531  26.991  2.2994 29.372  2.6438 -2.380638      3.503862  
1 1 1 -15 1  17 o 7.7083  1.8749 0.4985  0.2697  0.8554  0.4927  0.0669  0.5959  9.0008  2.5944 6.4158  2.7075 2.585039       3.749894  
1 1 1 -15 1  18 o 6.4881  2.0056 -0.0600 0.3249  -0.1802 0.5290  0.1312  0.8421  5.3992  2.4067 7.5770  3.2090 -2.177817      4.011260  
1 1 1 -15 1  19 o 24.348  2.2056 6.4499  0.7564  6.8435  1.4822  6.0398  1.5447  25.216  2.9390 23.480  3.2895 1.736296       4.411222  
1 1 1 -15 1  20 o 15.670  2.1514 2.7208  0.4645  3.4834  1.0464  2.1122  0.8352  17.791  2.9408 13.548  3.1408 4.242795       4.302716  
1 1 1 -15 1  21 o 7.9382  2.2232 0.5617  0.3697  0.9375  0.8320  0.2612  0.6654  9.0545  3.3970 6.8218  2.8690 2.232758       4.446415  
1 1 1 -15 1  22 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -15 2  1  o 45.291  1.6898 19.854  0.9345  22.976  2.8308  18.315  1.3951  47.817  2.9600 42.765  1.6312 5.052456       3.379651  
1 1 1 -15 2  2  f 38.451  1.9954 15.103  0.9989  13.747  2.5218  15.993  1.6541  36.958  3.4117 39.944  2.0705 -2.985870      3.990832  
1 1 1 -15 2  3  o 69.844  2.0966 48.786  1.9944  50.465  4.7868  47.587  3.4187  70.819  3.3796 68.868  2.4821 1.950768       4.193169  
1 1 1 -15 2  4  o 78.479  2.3517 62.492  2.4688  59.083  5.9888  64.883  4.2004  76.554  3.9115 80.404  2.6121 -3.849976      4.703452  
1 1 1 -15 2  5  o 82.594  2.5775 69.381  2.8667  64.816  6.8228  72.689  4.9439  80.122  4.2578 85.066  2.9059 -4.944710      5.154913  
1 1 1 -15 2  6  o 87.142  2.9607 76.041  3.3723  79.672  8.8545  73.808  5.4466  88.623  4.9956 85.662  3.1791 2.960831       5.921400  
1 1 1 -15 2  7  o 54.928  2.1107 29.955  1.4880  31.871  4.0580  28.845  2.3496  56.228  3.6085 53.628  2.1906 2.600040       4.221351  
1 1 1 -15 2  8  o 44.068  1.3463 19.463  0.8389  19.189  1.6780  19.736  1.6778  43.757  1.9173 44.378  1.8904 -0.6207390     2.692527  
1 1 1 -15 2  9  o 37.508  1.2633 14.086  0.6695  14.909  1.3805  13.311  1.3000  38.570  1.7896 36.445  1.7836 2.125011       2.526580  
1 1 1 -15 2  10 o 66.057  1.3528 43.820  1.2607  40.041  2.5078  47.639  2.5351  63.182  1.9845 68.931  1.8388 -5.748951      2.705511  
1 1 1 -15 2  11 o 59.005  1.5142 34.952  1.2628  36.382  2.5313  33.527  2.5200  60.214  2.1019 57.796  2.1801 2.418316       3.028340  
1 1 1 -15 2  12 o 76.798  1.3749 59.187  1.4918  60.700  3.0811  57.766  2.8922  77.743  1.9816 75.853  1.9065 1.889992       2.749787  
1 1 1 -15 2  13 o 60.180  1.4155 36.418  1.2046  36.465  2.4246  36.372  2.3941  60.216  2.0133 60.144  1.9903 0.7247162E-01  2.830990  
1 1 1 -15 2  14 o 12.735  2.5731 1.7006  0.6324  1.7006  0.6324  ?       ?       12.735  2.5731 ?       ?      ?              ?         
1 1 1 -15 2  15 o 30.515  1.9800 7.3058  0.6399  16.298  2.7350  4.5591  0.8354  39.781  3.4376 21.248  1.9658 18.53296       3.959948  
1 1 1 -15 2  16 o 50.401  3.4137 27.002  2.2699  29.635  5.8870  25.349  3.6944  51.633  5.7008 49.170  3.7567 2.462727       6.827314  
1 1 1 -15 2  17 o 45.999  2.5506 22.382  1.6492  21.750  3.0805  23.111  3.5497  45.454  3.3886 46.545  3.8132 -1.090824      5.101294  
1 1 1 -15 2  18 o 41.522  3.4359 19.968  1.9990  18.919  4.2061  20.917  3.8094  40.004  5.2571 43.041  4.4253 -3.036938      6.871731  
1 1 1 -15 2  19 o 12.270  2.0609 1.6916  0.3546  1.3866  0.7506  1.9647  0.6721  11.113  3.2020 13.427  2.5955 -2.314126      4.121862  
1 1 1 -15 2  20 o 11.051  2.4908 1.4173  0.4361  1.3671  0.8125  1.4754  0.9415  10.869  3.3814 11.234  3.6582 -0.3649321     4.981539  
1 1 1 -15 2  21 o 7.7472  1.8468 0.6583  0.2475  0.4483  0.5303  0.8422  0.4643  6.9621  2.6847 8.5322  2.5368 -1.570020      3.693661  
1 1 1 -15 2  22 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -15 3  1  o 61.625  1.9937 38.140  1.7373  38.335  3.5092  37.948  3.4408  61.779  2.8401 61.471  2.7988 0.3086090      3.987411  
1 1 1 -15 3  2  o 27.237  1.8177 7.6198  0.6649  6.4325  1.5315  8.5308  1.1751  25.299  3.0267 29.175  2.0138 -3.876078      3.635466  
1 1 1 -15 3  3  o 92.367  2.5899 85.496  3.3523  91.570  7.4122  80.482  6.1202  95.304  3.8887 89.430  3.4218 5.874565       5.179855  
1 1 1 -15 3  4  o 143.251 3.5159 205.555 5.5622  213.895 18.671  202.016 7.9223  144.663 6.4534 141.839 2.7927 2.823441       7.031793  
1 1 1 -15 3  5  o 91.694  2.8589 85.258  3.4073  82.925  8.8227  86.725  5.5512  90.485  4.8752 92.903  2.9876 -2.417686      5.717842  
1 1 1 -15 3  6  o 91.420  3.2742 84.452  4.1172  85.967  9.5725  83.308  7.2245  91.989  5.2031 90.852  3.9760 1.137054       6.548313  
1 1 1 -15 3  7  o 51.000  1.6624 26.005  1.1921  27.626  2.5837  24.616  2.2133  52.462  2.4625 49.538  2.2339 2.923985       3.324787  
1 1 1 -15 3  8  o 113.051 3.3206 128.821 4.9150  132.538 12.784  126.500 7.9848  114.056 5.6044 112.047 3.5631 2.009972       6.641178  
1 1 1 -15 3  9  o 112.708 3.0005 128.864 4.7650  122.886 9.8350  134.482 9.2434  110.092 4.4667 115.324 4.0076 -5.231667      6.001002  
1 1 1 -15 3  10 o 46.004  1.5453 21.456  0.9643  19.925  2.2531  22.600  1.6857  44.527  2.5301 47.482  1.7751 -2.954960      3.090646  
1 1 1 -15 3  11 o 56.406  1.6753 32.131  1.2843  33.072  2.2333  30.858  3.0226  57.423  1.9446 55.388  2.7286 2.034733       3.350610  
1 1 1 -15 3  12 o 20.891  1.6587 4.0976  0.4478  5.7299  1.2936  3.2333  0.6850  23.838  2.7134 17.944  1.9086 5.893705       3.317395  
1 1 1 -15 3  13 o 24.484  1.6122 5.9899  0.5502  6.5369  1.2499  5.5597  0.9830  25.460  2.4546 23.507  2.0909 1.952990       3.224392  
1 1 1 -15 3  14 o 35.587  2.1712 12.724  1.0066  13.718  2.6790  12.126  1.6125  36.542  3.6656 34.632  2.3280 1.910454       4.342426  
1 1 1 -15 3  15 o 44.180  1.9696 19.850  1.2043  20.433  2.7576  19.398  2.1380  44.654  3.0877 43.706  2.4459 0.9484520      3.939115  
1 1 1 -15 3  16 o 8.3476  2.2020 0.5559  0.3323  0.5883  0.5349  0.5029  0.8773  7.9433  2.7538 8.7518  3.4367 -0.8084893     4.403932  
1 1 1 -15 3  17 o 23.252  2.0679 5.5188  0.6466  5.0844  1.0712  6.1803  1.6311  22.258  2.4064 24.245  3.3637 -1.987356      4.135852  
1 1 1 -15 3  18 o 13.736  1.9680 2.0177  0.3321  2.0182  0.5120  2.0167  0.9450  14.052  1.8216 13.420  3.4891 0.6326189      3.935973  
1 1 1 -15 3  19 o 12.090  2.3381 1.6482  0.4051  1.7616  0.9315  1.5609  0.7169  12.384  3.5667 11.797  3.0243 0.5870018      4.676290  
1 1 1 -15 3  20 o 9.9824  2.2939 0.9620  0.3144  0.5454  0.4483  1.9398  1.0524  7.3264  2.5229 12.638  3.8318 -5.311947      4.587786  
1 1 1 -15 3  21 o 15.045  2.8051 3.0660  0.6031  3.4030  1.2923  2.7711  1.1308  15.732  4.0753 14.359  3.8556 1.373870       5.610212  
1 1 1 -15 3  22 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -15 4  1  f 87.674  2.0991 77.093  2.5332  76.192  4.4515  78.283  5.8781  87.134  2.5544 88.213  3.3318 -1.079063      4.198294  
1 1 1 -15 4  2  o 84.846  1.9371 72.078  2.3043  74.919  5.0462  69.690  4.2407  86.357  2.9217 83.335  2.5444 3.021790       3.874281  
1 1 1 -15 4  3  o 140.658 2.8367 197.074 4.9610  208.204 14.208  191.103 7.6226  143.357 4.9554 137.959 2.7626 5.397461       5.673439  
1 1 1 -15 4  4  o 37.703  1.6533 14.250  0.8812  13.854  1.7256  14.665  1.8008  37.167  2.3214 38.238  2.3547 -1.070827      3.306593  
1 1 1 -15 4  5  o 86.109  1.7313 74.414  1.9764  74.502  3.2781  74.281  4.9773  86.229  1.9008 85.988  2.8942 0.2402496      3.462576  
1 1 1 -15 4  6  o 125.501 2.5809 158.760 4.5803  155.309 9.0997  162.258 9.2224  124.123 3.6656 126.878 3.6344 -2.754936      5.161898  
1 1 1 -15 4  7  o 28.486  1.3979 8.1237  0.5614  7.9144  1.0666  8.3563  1.1853  28.101  1.8979 28.870  2.0529 -0.7685051     2.795760  
1 1 1 -15 4  8  o 64.262  3.0539 41.538  2.6269  42.949  6.5533  40.593  4.3844  65.039  5.0380 63.485  3.4531 1.554531       6.107800  
1 1 1 -15 4  9  o 11.452  1.6851 1.2503  0.2432  1.9656  0.7039  0.8727  0.3717  13.757  2.6531 9.1463  2.0784 4.611123       3.370239  
1 1 1 -15 4  10 o 95.215  2.2721 90.286  2.8907  97.226  7.3321  85.770  4.7721  98.062  3.7385 92.368  2.5832 5.693748       4.544114  
1 1 1 -15 4  11 o 36.893  2.5569 13.586  1.2373  14.521  3.2476  13.010  1.9988  37.828  4.2926 35.958  2.7794 1.869923       5.113848  
1 1 1 -15 4  12 o 26.352  1.6057 7.1302  0.5801  5.7147  1.2358  8.3824  1.0932  23.812  2.5949 28.892  1.8919 -5.080116      3.211328  
1 1 1 -15 4  13 o 32.880  1.6755 10.979  0.7288  10.498  1.8150  11.301  1.2179  32.220  2.8165 33.539  1.8157 -1.318504      3.351043  
1 1 1 -15 4  14 o 13.144  1.7671 1.7462  0.3042  1.9896  0.7782  1.5899  0.4995  13.729  2.9215 12.558  1.9889 1.170976       3.534254  
1 1 1 -15 4  15 o 34.964  1.6665 12.297  0.8168  14.041  1.8193  10.876  1.4824  37.173  2.4471 32.755  2.2629 4.418873       3.333027  
1 1 1 -15 4  16 f 18.491  1.9581 3.5056  0.5093  3.4297  0.9554  3.5922  1.0907  18.304  2.6099 18.678  2.9197 -0.3741455     3.916209  
1 1 1 -15 4  17 o 15.512  2.1017 2.5237  0.4158  2.6487  1.1004  2.4477  0.6684  15.540  3.6068 15.484  2.1586 0.5679607E-01  4.203421  
1 1 1 -15 4  18 o 18.317  2.2481 3.5206  0.5565  2.8320  0.9398  4.5202  1.3641  16.119  3.0268 20.514  3.3247 -4.395016      4.496136  
1 1 1 -15 4  19 o 22.811  2.1663 5.8710  0.6349  4.4777  1.4128  7.0080  1.1530  19.730  3.7167 25.892  2.2265 -6.162539      4.332604  
1 1 1 -15 4  20 o 21.532  3.6400 6.3691  1.0948  6.7519  2.0867  5.9467  2.3031  22.745  4.7427 20.320  5.5233 2.425503       7.280086  
1 1 1 -15 4  21 o 9.6720  2.3186 1.1510  0.3763  1.2275  0.8118  1.0850  0.7013  9.9068  3.3966 9.4373  3.1571 0.4695263      4.637267  
1 1 1 -15 4  22 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -15 5  1  o 35.260  1.4739 12.461  0.7350  12.305  1.4626  12.619  1.4773  35.038  2.0871 35.482  2.0818 -0.4437218     2.947849  
1 1 1 -15 5  2  o 104.287 2.5189 109.149 3.3808  108.115 5.4001  110.881 9.0410  103.791 2.6014 104.782 4.3142 -0.9907608     5.037812  
1 1 1 -15 5  3  o 78.950  1.7964 62.553  1.9946  62.681  3.7638  62.409  4.2434  79.053  2.3806 78.848  2.6909 0.2042160      3.592737  
1 1 1 -15 5  4  o 68.294  1.7846 46.912  1.7065  48.253  3.1886  45.369  3.6714  69.366  2.2984 67.223  2.7308 2.143272       3.569273  
1 1 1 -15 5  5  o 67.283  1.5486 45.504  1.4583  46.797  2.7207  44.011  3.1429  68.331  1.9908 66.235  2.3726 2.096100       3.097151  
1 1 1 -15 5  6  o 99.622  2.4563 100.003 3.4578  98.824  7.0474  101.138 6.7887  99.027  3.5583 100.216 3.3870 -1.189079      4.912590  
1 1 1 -15 5  7  o 65.276  1.9373 42.743  1.7781  41.832  3.3270  43.790  3.8194  64.547  2.5772 66.006  2.8932 -1.458862      3.874631  
1 1 1 -15 5  8  o 34.413  1.3509 11.916  0.6518  14.065  1.3328  9.8590  1.2756  37.467  1.7786 31.359  2.0338 6.108194       2.701847  
1 1 1 -15 5  9  o 16.868  1.7121 2.8562  0.4059  3.3615  0.8499  2.3943  0.7769  18.298  2.3225 15.438  2.5163 2.860531       3.424229  
1 1 1 -15 5  10 o 42.650  1.5002 18.060  0.8596  19.320  2.1520  17.222  1.4313  43.849  2.4538 41.450  1.7265 2.399071       3.000352  
1 1 1 -15 5  11 o 107.578 3.0168 116.773 4.5484  127.073 10.082  108.307 8.2868  111.778 4.5100 103.378 4.0080 8.400764       6.033607  
1 1 1 -15 5  12 o 43.568  1.4081 18.997  0.8425  19.627  1.9783  18.529  1.4674  44.167  2.2396 42.969  1.7076 1.198563       2.816289  
1 1 1 -15 5  13 o 24.191  1.6368 5.7290  0.5276  6.7785  1.3815  5.0806  0.8536  25.901  2.6669 22.481  1.8985 3.420153       3.273608  
1 1 1 -15 5  14 o 44.338  1.4533 19.824  0.8944  19.911  2.0148  19.754  1.6084  44.384  2.2698 44.293  1.8156 0.9072876E-01  2.906596  
1 1 1 -15 5  15 o 34.812  1.9151 12.438  0.9331  11.358  1.9599  13.419  1.7810  33.298  2.9429 36.326  2.4514 -3.027664      3.830167  
1 1 1 -15 5  16 o 40.482  1.9343 16.503  1.0600  18.782  2.6486  14.981  1.7672  42.617  3.1074 38.347  2.3043 4.269646       3.868559  
1 1 1 -15 5  17 f 27.160  2.4371 8.2021  0.8290  9.8742  1.4630  6.0157  1.9130  31.031  2.3573 23.288  4.2663 7.743233       4.874188  
1 1 1 -15 5  18 o 39.768  2.6914 17.380  1.4853  17.496  2.6944  17.237  3.3099  40.326  3.3407 39.211  4.2206 1.114620       5.382771  
1 1 1 -15 5  19 o 23.317  1.6853 5.6767  0.5461  6.2064  1.2532  5.2676  0.9678  24.165  2.5930 22.469  2.1535 1.695293       3.370646  
1 1 1 -15 5  20 o 21.069  3.7894 6.3544  1.1336  6.0866  2.3568  6.6025  2.1842  20.231  5.6247 21.908  5.0795 -1.676725      7.578827  
1 1 1 -15 5  21 o 12.802  4.4190 0.0000  0.0000  ?       ?       2.4645  1.3760  ?       ?      12.802  4.4190 ?              ?         
1 1 1 -15 5  22 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -15 6  1  o 30.267  1.5519 9.1874  0.6638  9.0075  1.3461  9.3624  1.3096  29.972  2.2456 30.561  2.1426 -0.5884705     3.103779  
1 1 1 -15 6  2  o 29.879  1.5735 8.9517  0.6648  9.1209  1.3301  8.7827  1.3290  30.162  2.2049 29.596  2.2453 0.5658112      3.146908  
1 1 1 -15 6  3  o 67.494  1.7157 45.476  1.6050  47.598  3.6815  43.836  2.8454  68.860  2.6732 66.127  2.1515 2.732925       3.431449  
1 1 1 -15 6  4  o 62.441  1.5992 39.081  1.4094  42.959  2.9024  35.419  2.7400  65.454  2.2171 59.427  2.3054 6.027462       3.198457  
1 1 1 -15 6  5  o 80.094  1.9176 64.176  2.1219  66.467  4.9008  62.427  3.7421  81.309  3.0137 78.880  2.3720 2.429016       3.835215  
1 1 1 -15 6  6  o 75.648  1.7175 57.319  1.8222  55.906  3.3669  58.986  3.9717  74.653  2.2550 76.643  2.5910 -1.990120      3.434914  
1 1 1 -15 6  7  o 99.039  2.2690 99.057  3.1500  93.491  6.6730  104.033 5.9665  96.344  3.4631 101.734 2.9324 -5.389908      4.537901  
1 1 1 -15 6  8  o 82.254  1.8665 67.724  2.1174  69.809  4.9082  66.143  3.7239  83.318  2.9455 81.190  2.2934 2.128128       3.732988  
1 1 1 -15 6  9  o 40.319  1.5738 16.018  0.8723  18.550  2.1047  14.226  1.4897  42.974  2.4488 37.663  1.9776 5.310959       3.147685  
1 1 1 -15 6  10 o 30.570  1.3714 9.4682  0.5597  8.8779  1.3599  9.8811  0.9513  29.734  2.2867 31.405  1.5145 -1.671539      2.742815  
1 1 1 -15 6  11 o 37.597  2.0371 14.588  0.9519  13.037  2.5803  15.494  1.5083  35.898  3.5940 39.297  1.9191 -3.398914      4.074244  
1 1 1 -15 6  12 o 83.688  2.0694 70.093  2.2138  73.617  6.0487  68.059  3.4918  85.115  3.5533 82.261  2.1224 2.853516       4.138888  
1 1 1 -15 6  13 o 8.3686  1.8989 0.6826  0.2576  0.5224  0.5060  0.8488  0.5248  7.6382  2.6755 9.0990  2.6953 -1.460782      3.797746  
1 1 1 -15 6  14 o 25.537  1.7314 6.6130  0.6236  7.2649  1.2620  5.9762  1.2328  26.795  2.3549 24.279  2.5389 2.515636       3.462883  
1 1 1 -15 6  15 o 13.810  1.8893 1.9942  0.3560  1.8733  0.7824  2.0951  0.6533  13.255  3.0179 14.364  2.2739 -1.109169      3.778666  
1 1 1 -15 6  16 o 48.784  1.8861 24.371  1.2976  25.621  2.7460  23.251  2.4602  49.928  2.7500 47.639  2.5821 2.288307       3.772181  
1 1 1 -15 6  17 o 35.072  1.7416 12.580  0.8538  13.624  1.9127  11.739  1.5424  36.306  2.6341 33.838  2.2790 2.467369       3.483144  
1 1 1 -15 6  18 o 10.546  1.8517 1.1228  0.2442  0.9165  0.3634  1.5451  0.7440  9.2701  2.0166 11.821  3.1061 -2.551399      3.703346  
1 1 1 -15 6  19 o 26.674  1.8776 7.5785  0.7036  7.9583  1.5260  7.2536  1.3054  27.193  2.8059 26.155  2.4955 1.037495       3.755125  
1 1 1 -15 6  20 o 10.322  2.0053 1.2215  0.2975  1.1749  0.5272  1.2819  0.6828  10.172  2.5853 10.472  3.0660 -0.3000822     4.010522  
1 1 1 -15 6  21 o 11.785  2.8463 1.9182  0.5455  2.5102  1.3800  1.5312  0.9022  12.815  4.4252 10.755  3.5809 2.060036       5.692548  
1 1 1 -15 6  22 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -15 7  1  o 80.151  1.7941 64.555  2.0283  61.971  4.1657  67.008  3.9531  78.573  2.6508 81.730  2.4184 -3.156815      3.588256  
1 1 1 -15 7  2  o 72.830  1.7287 53.217  1.7800  53.592  3.5239  52.835  3.5970  73.092  2.4106 72.567  2.4784 0.5243225      3.457358  
1 1 1 -15 7  3  o 57.174  1.5651 32.718  1.2563  31.949  2.3329  33.616  2.7225  56.457  2.0661 57.891  2.3514 -1.433937      3.130122  
1 1 1 -15 7  4  o 52.033  1.4011 27.034  1.0188  28.273  2.2670  26.022  1.8504  53.103  2.1345 50.963  1.8155 2.139927       2.802147  
1 1 1 -15 7  5  o 84.796  2.4601 72.557  2.7544  73.014  4.5542  71.859  6.9697  85.262  2.6707 84.331  4.1324 0.9318390      4.920287  
1 1 1 -15 7  6  f 84.379  2.1828 72.097  2.5296  75.278  4.5129  68.039  5.7562  86.582  2.6061 82.176  3.5023 4.405815       4.365582  
1 1 1 -15 7  7  o 90.454  1.7961 82.141  2.2974  83.610  4.5991  80.675  4.5904  91.265  2.5197 89.643  2.5604 1.621681       3.592237  
1 1 1 -15 7  8  f 30.398  1.2963 9.2621  0.5571  9.2210  1.1278  9.3022  1.1010  30.330  1.8591 30.465  1.8070 -0.1353245     2.592615  
1 1 1 -15 7  9  o 54.777  1.4478 30.105  1.1118  30.051  2.4056  30.151  2.0671  54.718  2.1982 54.836  1.8848 -0.1179962     2.895622  
1 1 1 -15 7  10 o 53.479  1.3569 28.777  1.0139  27.573  2.1934  29.812  1.8854  52.420  2.0921 54.537  1.7286 -2.116505      2.713871  
1 1 1 -15 7  11 o 79.584  1.9036 64.199  2.0505  61.358  4.8637  66.270  3.5450  77.954  3.1196 81.214  2.1825 -3.260124      3.807232  
1 1 1 -15 7  12 o 23.125  1.8655 5.4928  0.5924  4.5797  1.2796  6.2799  1.1030  21.272  3.0077 24.978  2.2079 -3.706579      3.731098  
1 1 1 -15 7  13 o 39.691  2.0047 15.882  1.0931  16.620  2.5720  15.336  1.9011  40.419  3.1817 38.963  2.4397 1.455502       4.009374  
1 1 1 -15 7  14 o 6.8649  1.5966 0.3130  0.2050  -0.1360 0.3647  0.8892  0.4680  4.5186  2.0070 9.2112  2.4837 -4.692652      3.193249  
1 1 1 -15 7  15 o 24.247  1.5378 5.9226  0.5125  6.2913  1.2097  5.6516  0.8891  24.852  2.4339 23.642  1.8803 1.209846       3.075611  
1 1 1 -15 7  16 o 43.111  2.0854 19.128  1.2311  19.950  2.9134  18.527  2.1321  43.708  3.3328 42.513  2.5076 1.194866       4.170772  
1 1 1 -15 7  17 o 13.290  1.5446 1.7941  0.2763  2.5848  0.6546  1.2167  0.4780  15.898  2.0588 10.682  2.3030 5.215884       3.089152  
1 1 1 -15 7  18 o 11.675  2.3184 1.5134  0.3969  1.5305  0.7355  1.4934  0.8620  11.754  3.0885 11.596  3.4584 0.1576061      4.636743  
1 1 1 -15 7  19 o 20.773  1.9826 4.6545  0.5806  4.1147  1.1135  5.2427  1.2131  19.487  2.8570 22.059  2.7497 -2.572340      3.965233  
1 1 1 -15 7  20 o 14.454  2.4701 2.5724  0.5011  2.2150  1.0914  2.8758  0.9265  13.196  3.8802 15.711  3.0576 -2.514956      4.940135  
1 1 1 -15 7  21 o 11.743  2.6218 1.8953  0.4867  1.9239  0.9572  1.8657  0.9901  11.867  3.6658 11.618  3.7493 0.2494450      5.243570  
1 1 1 -15 7  22 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -15 8  1  o 121.811 2.2960 149.425 3.8457  148.053 8.8762  150.474 6.7855  121.219 3.6612 122.403 2.7718 -1.183479      4.592096  
1 1 1 -15 8  2  o 82.781  2.0473 67.811  2.3347  61.245  4.0184  76.916  5.5720  78.112  2.5722 87.450  3.1858 -9.337830      4.094564  
1 1 1 -15 8  3  o 81.376  1.6372 66.471  1.8798  67.625  3.6403  65.239  3.8869  82.117  2.2166 80.634  2.4102 1.482635       3.274458  
1 1 1 -15 8  4  o 49.290  1.4798 24.347  1.0307  25.863  2.1113  22.901  2.0138  50.789  2.0785 47.791  2.1068 2.997620       2.959568  
1 1 1 -15 8  5  o 38.144  1.3528 14.539  0.7255  17.105  1.5424  12.261  1.3699  41.313  1.8667 34.974  1.9584 6.339569       2.705551  
1 1 1 -15 8  6  o 23.732  1.3043 5.5824  0.4335  4.7826  0.7825  6.5756  0.9717  21.848  1.7909 25.615  1.8967 -3.767265      2.608572  
1 1 1 -15 8  7  f 53.250  1.3452 28.461  1.0108  30.616  2.0211  26.305  2.0221  55.274  1.8283 51.226  1.9737 4.048702       2.690394  
1 1 1 -15 8  8  o 21.879  1.4220 4.6966  0.4288  4.0177  0.7329  5.6540  1.0334  20.020  1.8303 23.737  2.1768 -3.717604      2.844043  
1 1 1 -15 8  9  o 66.393  1.3576 44.247  1.2690  44.937  2.4198  43.486  2.6684  66.949  1.8072 65.837  2.0265 1.111504       2.715246  
1 1 1 -15 8  10 o 45.280  1.2767 20.653  0.8068  21.698  1.5030  19.443  1.7416  46.533  1.6149 44.026  1.9779 2.506733       2.553492  
1 1 1 -15 8  11 o 85.790  2.0340 74.337  2.4644  70.636  4.9626  77.988  4.8956  83.642  2.9665 87.938  2.7836 -4.295738      4.068002  
1 1 1 -15 8  12 o 43.973  1.0168 19.381  0.6318  19.803  1.3024  18.985  1.2270  44.435  1.4655 43.512  1.4100 0.9229012      2.033646  
1 1 1 -15 8  13 o 47.041  1.5548 22.406  1.0153  21.643  2.2552  23.031  1.8466  46.261  2.4375 47.821  1.9307 -1.560173      3.109530  
1 1 1 -15 8  14 o 69.141  3.0289 49.873  2.9454  49.310  6.2337  50.378  5.5838  68.593  4.5440 69.689  4.0062 -1.095428      6.057838  
1 1 1 -15 8  15 o 21.987  1.8441 4.9994  0.5584  4.4556  1.2295  5.4519  1.0232  20.810  2.9539 23.163  2.2086 -2.353024      3.688294  
1 1 1 -15 8  16 o 29.768  1.5321 8.9773  0.6383  9.9242  1.4285  8.2124  1.1539  31.139  2.2937 28.397  2.0317 2.742434       3.064112  
1 1 1 -15 8  17 o 21.525  1.3971 4.5822  0.4124  6.3520  1.0121  3.3651  0.6961  24.901  2.0323 18.148  1.9177 6.752932       2.794272  
1 1 1 -15 8  18 o 9.3175  2.3085 0.7088  0.3236  1.6880  1.0630  0.2802  0.4652  12.236  3.8783 6.3990  2.5050 5.837107       4.616938  
1 1 1 -15 8  19 o 14.767  2.1889 2.4665  0.4441  2.2403  0.9810  2.6537  0.8114  13.803  3.5374 15.731  2.5790 -1.928055      4.377740  
1 1 1 -15 8  20 o 11.153  2.2009 1.4826  0.3660  1.1844  0.7347  1.7785  0.7292  10.018  3.2293 12.287  2.9912 -2.269034      4.401807  
1 1 1 -15 8  21 o 4.9939  1.3949 0.1664  0.1471  0.0274  0.3679  0.2590  0.2451  4.8136  2.0819 5.1742  1.8571 -0.3605785     2.789835  
1 1 1 -15 8  22 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -15 9  1  o 58.504  1.6564 34.372  1.3663  33.576  2.8365  35.111  2.6361  57.841  2.4520 59.167  2.2277 -1.325863      3.312839  
1 1 1 -15 9  2  o 72.799  1.6468 53.055  1.6860  51.350  3.1488  55.020  3.6295  71.555  2.2002 74.042  2.4510 -2.487007      3.293671  
1 1 1 -15 9  3  o 32.461  1.4941 10.562  0.6855  10.782  1.4063  10.352  1.3373  32.790  2.1444 32.133  2.0809 0.6573257      2.988130  
1 1 1 -15 9  4  o 48.161  1.3908 23.168  0.9442  25.383  2.0132  21.211  1.7782  50.319  2.0005 46.002  1.9327 4.317268       2.781582  
1 1 1 -15 9  5  o 76.951  1.8279 59.356  1.9849  62.098  4.1760  56.873  3.7829  78.633  2.6553 75.269  2.5129 3.364136       3.655885  
1 1 1 -15 9  6  o 70.194  1.7231 49.496  1.6893  48.913  3.7020  49.987  3.1071  69.790  2.6522 70.598  2.2006 -0.8083801     3.446278  
1 1 1 -15 9  7  o 72.361  1.7246 52.460  1.7614  56.180  3.7006  49.081  3.3614  74.799  2.4737 69.922  2.4037 4.877205       3.449160  
1 1 1 -15 9  8  o 53.998  1.1104 29.198  0.8421  29.012  1.5744  29.412  1.8107  53.820  1.4626 54.177  1.6711 -0.3565216     2.220790  
1 1 1 -15 9  9  o 10.865  1.5878 1.2129  0.2451  0.5772  0.4530  1.9624  0.5341  7.7416  2.5375 13.988  1.9093 -6.246457      3.175557  
1 1 1 -15 9  10 o 20.519  1.4120 4.2184  0.4088  4.6617  0.8510  3.8084  0.7869  21.556  1.9739 19.482  2.0196 2.073917       2.824050  
1 1 1 -15 9  11 o 142.130 3.2907 207.750 6.3700  203.846 14.988  210.635 11.079  140.400 5.3375 143.861 3.8504 -3.461395      6.581358  
1 1 1 -15 9  12 f 52.498  1.2941 27.750  0.9351  28.135  1.6573  27.251  2.1459  52.951  1.5649 52.046  2.0615 0.9046288      2.588233  
1 1 1 -15 9  13 o 85.526  2.2009 74.711  2.5558  73.767  6.0758  75.397  4.4114  84.790  3.5828 86.261  2.5570 -1.470490      4.401713  
1 1 1 -15 9  14 o 37.761  1.7496 14.474  0.9341  14.012  1.8380  14.952  1.8992  37.148  2.4739 38.374  2.4746 -1.226173      3.499151  
1 1 1 -15 9  15 o 22.646  1.9751 5.3194  0.5595  5.0594  1.5273  5.4696  0.8829  22.047  3.4637 23.245  1.8992 -1.197773      3.950258  
1 1 1 -15 9  16 o 26.971  1.4768 7.3266  0.5458  8.1152  1.3137  6.7661  0.9337  28.128  2.3352 25.814  1.8085 2.314550       2.953591  
1 1 1 -15 9  17 o 12.562  1.9040 1.4715  0.2756  2.5870  0.9534  1.0180  0.3876  15.339  3.2112 9.7857  2.0468 5.553586       3.808024  
1 1 1 -15 9  18 o 28.435  1.7307 8.5036  0.6923  8.0668  1.4377  8.9094  1.3355  27.643  2.6005 29.228  2.2846 -1.584183      3.461452  
1 1 1 -15 9  19 o 18.795  1.8732 3.8181  0.4904  3.9254  0.9051  3.6912  1.0705  19.228  2.3536 18.363  2.9148 0.8650570      3.746378  
1 1 1 -15 9  20 o 8.9325  1.9742 0.8936  0.2674  1.1437  0.6574  0.7221  0.4506  9.8331  3.0380 8.0319  2.5221 1.801208       3.948490  
1 1 1 -15 9  21 o 16.628  2.3993 0.0000  0.0000  ?       ?       3.1578  0.7979  ?       ?      16.628  2.3993 ?              ?         
1 1 1 -15 9  22 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -15 10 1  o 48.847  1.3658 23.890  0.9423  25.683  1.9480  22.211  1.8253  50.620  1.9241 47.074  1.9388 3.546432       2.731504  
1 1 1 -15 10 2  o 68.403  1.8831 46.779  1.6938  47.983  4.3719  46.018  2.7651  69.056  3.1655 67.750  2.0407 1.306213       3.766266  
1 1 1 -15 10 3  o 19.716  1.4648 3.9109  0.4063  4.3627  0.8121  3.4584  0.8132  20.863  1.9463 18.569  2.1897 2.293257       2.929644  
1 1 1 -15 10 4  o 84.977  1.8129 72.022  2.1260  68.852  3.7216  76.246  4.9585  82.849  2.2460 87.104  2.8463 -4.254669      3.625739  
1 1 1 -15 10 5  o 44.399  1.1818 19.781  0.7396  20.641  1.4378  18.869  1.5230  45.399  1.5835 43.399  1.7546 2.000065       2.363516  
1 1 1 -15 10 6  o 30.803  1.5351 9.4639  0.6649  11.017  1.4369  8.1263  1.2376  33.142  2.1678 28.464  2.1740 4.678486       3.070129  
1 1 1 -15 10 7  o 56.884  1.5340 32.388  1.2018  33.066  2.7889  31.875  2.1117  57.381  2.4302 56.387  1.8726 0.9947701      3.067927  
1 1 1 -15 10 8  o 78.067  1.9840 61.318  2.1903  61.307  4.4084  61.328  4.3531  78.057  2.8238 78.076  2.7877 -0.1959229E-01 3.968025  
1 1 1 -15 10 9  o 65.087  1.2699 42.411  1.1671  44.337  2.4380  40.643  2.2387  66.499  1.8331 63.675  1.7579 2.823555       2.539808  
1 1 1 -15 10 10 o 60.559  1.3392 36.781  1.1387  36.503  2.1248  37.101  2.4535  60.327  1.7610 60.791  2.0180 -0.4635887     2.678316  
1 1 1 -15 10 11 f 26.171  1.3739 6.8556  0.5064  7.4398  1.0886  6.3475  0.9469  27.205  2.0007 25.136  1.8835 2.069073       2.747820  
1 1 1 -15 10 12 o 75.162  2.7911 58.156  2.6139  58.994  4.0898  56.672  7.2435  76.390  2.6769 73.935  4.8985 2.454918       5.582268  
1 1 1 -15 10 13 o 7.6853  1.9401 0.4448  0.2838  -0.0058 0.6957  0.7552  0.4794  6.7812  2.8959 8.5895  2.5824 -1.808298      3.880113  
1 1 1 -15 10 14 o 52.744  1.9805 28.439  1.4450  28.291  3.2763  28.555  2.5851  52.485  3.1212 53.002  2.4387 -0.5170860     3.960948  
1 1 1 -15 10 15 o 41.644  2.3741 18.368  1.1394  16.980  3.4534  19.052  1.7004  39.928  4.3245 43.359  1.9608 -3.431240      4.748299  
1 1 1 -15 10 16 o 33.897  1.7758 11.729  0.8333  12.594  1.9296  11.071  1.4667  34.889  2.7653 32.905  2.2287 1.983376       3.551613  
1 1 1 -15 10 17 o 15.112  1.5777 2.2445  0.3098  2.8888  0.8684  1.8871  0.4817  16.627  2.6113 13.597  1.7714 3.029619       3.155480  
1 1 1 -15 10 18 o 33.662  2.4583 12.340  1.1448  14.341  2.6997  10.866  1.9877  35.700  3.7811 31.624  3.1428 4.076674       4.916688  
1 1 1 -15 10 19 f 9.2852  1.9986 0.9447  0.2954  0.6466  0.5964  1.2373  0.5852  8.0812  2.8971 10.489  2.7541 -2.408170      3.997297  
1 1 1 -15 10 20 o 10.508  2.3538 1.3668  0.3916  1.3755  0.7981  1.3585  0.7688  10.528  3.3629 10.489  3.2944 0.3891373E-01  4.707657  
1 1 1 -15 10 21 o 6.3065  2.0753 0.0000  0.0000  ?       ?       0.4394  0.3030  ?       ?      6.3065  2.0753 ?              ?         
1 1 1 -15 11 1  o 136.370 2.7341 188.222 5.0625  191.147 8.7491  184.207 12.014  137.832 3.1738 134.908 4.4528 2.924500       5.468165  
1 1 1 -15 11 2  o 13.625  1.2212 1.8305  0.2314  2.3807  0.5293  1.4030  0.4112  15.416  1.7168 11.834  1.7372 3.581682       2.442400  
1 1 1 -15 11 3  o 90.246  1.6868 81.724  2.1522  84.610  4.3417  78.888  4.2677  91.829  2.3640 88.664  2.4067 3.165329       3.373510  
1 1 1 -15 11 4  o 49.022  1.3326 23.817  0.9115  21.309  1.6235  27.028  2.0785  46.119  1.7601 51.926  2.0015 -5.807102      2.665270  
1 1 1 -15 11 5  o 18.984  1.2547 3.4497  0.3233  4.8953  0.8271  2.5221  0.5307  22.101  1.8711 15.867  1.6723 6.234124       2.509451  
1 1 1 -15 11 6  o 35.242  1.3167 12.436  0.6556  13.214  1.3569  11.709  1.2684  36.307  1.8686 34.177  1.8556 2.130661       2.633455  
1 1 1 -15 11 7  o 36.439  1.2779 13.309  0.6582  13.228  1.2903  13.394  1.3437  36.327  1.7759 36.552  1.8381 -0.2244759     2.555862  
1 1 1 -15 11 8  f 54.366  1.2851 29.587  0.9819  28.908  1.8319  30.371  2.1159  53.703  1.7056 55.028  1.9226 -1.324860      2.570112  
1 1 1 -15 11 9  o 78.239  1.3150 61.452  1.4371  62.148  2.6457  60.624  3.1458  78.745  1.6799 77.733  2.0235 1.011505       2.629961  
1 1 1 -15 11 10 o 50.537  1.4809 25.657  1.0543  25.504  2.0035  25.826  2.2256  50.391  1.9879 50.684  2.1955 -0.2924690     2.961804  
1 1 1 -15 11 11 o 51.954  1.2563 27.096  0.9226  26.276  1.8021  27.956  1.8905  51.151  1.7615 52.758  1.7916 -1.606789      2.512546  
1 1 1 -15 11 12 o 67.624  2.4075 46.729  2.2986  44.005  4.6200  49.426  4.5744  65.613  3.5207 69.635  3.2846 -4.021820      4.814936  
1 1 1 -15 11 13 f 70.215  3.0078 51.143  2.9325  52.455  6.6277  50.101  5.2597  70.733  4.6850 69.696  3.7733 1.037292       6.015573  
1 1 1 -15 11 14 o 29.673  1.4733 8.9760  0.5857  8.6282  1.4228  9.2193  0.9953  29.108  2.4440 30.238  1.6459 -1.129639      2.946566  
1 1 1 -15 11 15 o 32.129  1.5035 10.479  0.6732  10.652  1.5004  10.339  1.2209  32.318  2.3214 31.940  1.9112 0.3778286      3.006938  
1 1 1 -15 11 16 o 8.5391  1.6598 0.7645  0.2079  0.9527  0.4436  0.5984  0.3914  9.4547  2.3527 7.6234  2.3419 1.831301       3.319530  
1 1 1 -15 11 17 f 40.876  7.8426 32.597  4.6601  34.726  11.401  31.125  7.8815  37.224  12.730 44.527  9.1642 -7.302296      15.68521  
1 1 1 -15 11 18 o 23.143  2.3865 0.0000  0.0000  ?       ?       5.6368  1.1046  ?       ?      23.143  2.3865 ?              ?         
1 1 1 -15 11 19 o 21.875  1.5742 5.0823  0.4842  5.0425  1.0270  5.1177  0.9161  21.713  2.3649 22.038  2.0785 -0.3251038     3.148474  
1 1 1 -15 11 20 f 10.446  1.7201 1.1756  0.2048  1.4189  0.7151  1.0779  0.2870  10.708  3.1383 10.183  1.4093 0.5247746      3.440233  
1 1 1 -15 11 21 o 9.8399  2.5074 0.0000  0.0000  ?       ?       1.1875  0.4950  ?       ?      9.8399  2.5074 ?              ?         
1 1 1 -15 12 1  o 26.728  1.4601 7.1548  0.5469  7.2540  1.1917  7.0706  1.0106  26.894  2.2155 26.562  1.9024 0.3319111      2.920244  
1 1 1 -15 12 2  o 97.683  2.0447 96.000  2.7997  97.263  5.2247  94.542  6.0321  98.414  2.6544 96.951  3.1109 1.462616       4.089461  
1 1 1 -15 12 3  o 60.224  1.4281 36.235  1.1918  35.312  2.1185  37.422  2.7247  59.366  1.7842 61.081  2.2304 -1.714970      2.856262  
1 1 1 -15 12 4  o 80.223  1.6195 64.576  1.8365  64.772  3.6123  64.372  3.7359  80.352  2.2478 80.094  2.3322 0.2583084      3.239090  
1 1 1 -15 12 5  f 21.523  1.4318 4.6530  0.4337  5.3242  0.8885  4.0131  0.8471  23.045  1.9279 20.002  2.1175 3.042908       2.863668  
1 1 1 -15 12 6  o 62.265  1.3709 39.486  1.1646  43.355  2.0944  34.641  2.6230  65.783  1.5919 58.748  2.2324 7.034264       2.741894  
1 1 1 -15 12 7  f 51.668  1.5642 26.800  1.1242  26.806  2.0356  26.792  2.5109  51.695  1.9689 51.641  2.4311 0.5464172E-01  3.128400  
1 1 1 -15 12 8  o 69.700  1.7408 48.712  1.7025  50.165  3.7035  47.475  3.1509  70.638  2.6215 68.761  2.2912 1.876709       3.481607  
1 1 1 -15 12 9  o 43.292  1.3193 18.708  0.7992  17.710  1.4519  19.930  1.7775  42.024  1.7275 44.560  1.9945 -2.535912      2.638612  
1 1 1 -15 12 10 o 69.518  2.2956 49.435  2.1810  52.406  3.8793  45.619  4.9818  72.068  2.6914 66.968  3.7195 5.099983       4.591140  
1 1 1 -15 12 11 o 8.4049  1.7409 0.6868  0.2357  0.3031  0.4538  1.1016  0.4905  6.5611  2.4961 10.249  2.4275 -3.687543      3.481880  
1 1 1 -15 12 12 o 92.563  2.7917 86.473  3.4316  79.196  5.5742  98.128  8.9274  88.110  3.1632 97.016  4.6010 -8.905701      5.583460  
1 1 1 -15 12 13 o 26.500  1.2859 6.9971  0.4553  7.5007  1.1535  6.6687  0.7521  27.241  2.1172 25.758  1.4600 1.483042       2.571819  
1 1 1 -15 12 14 o 14.764  1.6835 2.1669  0.3415  2.6444  0.8328  1.8350  0.5788  16.084  2.5888 13.443  2.1529 2.640718       3.367021  
1 1 1 -15 12 15 o 11.281  1.7025 0.0000  0.0000  ?       ?       1.2886  0.3841  ?       ?      11.281  1.7025 ?              ?         
1 1 1 -15 12 16 o 8.3734  1.6616 0.6553  0.1762  1.1150  0.5755  0.4525  0.2540  10.173  2.7589 6.5734  1.8525 3.599974       3.323154  
1 1 1 -15 12 17 o 28.748  1.7256 8.3519  0.6542  9.9748  1.7478  7.3810  1.0455  30.695  2.8471 26.801  1.9505 3.893297       3.451194  
1 1 1 -15 12 18 o 12.645  2.0866 1.7361  0.3561  2.3549  0.8811  1.3165  0.5976  14.421  3.1421 10.869  2.7464 3.551370       4.173203  
1 1 1 -15 12 19 f 29.640  3.6461 11.865  1.4329  14.205  3.5184  10.257  2.4174  30.719  5.9387 28.561  4.2319 2.157314       7.292289  
1 1 1 -15 12 20 o 7.0271  1.6759 0.5297  0.1886  0.6041  0.4882  0.4829  0.3073  7.4324  2.6256 6.6218  2.0833 0.8105683      3.351703  
1 1 1 -15 12 21 o 6.3316  1.4054 0.0000  0.0000  ?       ?       0.4411  0.1733  ?       ?      6.3316  1.4054 ?              ?         
1 1 1 -15 13 1  o 55.923  1.3579 31.558  1.0402  32.860  1.8429  29.870  2.3879  57.276  1.6088 54.569  2.1880 2.706280       2.715813  
1 1 1 -15 13 2  o 48.389  1.3209 23.445  0.8788  23.635  2.0412  23.302  1.5432  48.546  2.1023 48.232  1.5997 0.3137932      2.641755  
1 1 1 -15 13 3  o 44.000  1.3178 19.416  0.8193  20.387  1.6410  18.448  1.6361  45.102  1.8192 42.898  1.9070 2.203739       2.635560  
1 1 1 -15 13 4  o 15.586  1.3980 2.3165  0.2945  3.4421  0.7593  1.6033  0.4810  18.525  2.0493 12.646  1.9020 5.879405       2.795913  
1 1 1 -15 13 5  o 75.625  1.7403 57.071  1.8342  61.264  4.1541  53.756  3.2843  78.067  2.6606 73.182  2.2439 4.885002       3.480510  
1 1 1 -15 13 6  o 24.096  1.2033 5.7376  0.3877  6.2464  0.9858  5.4079  0.6389  24.955  1.9752 23.238  1.3748 1.717100       2.406517  
1 1 1 -15 13 7  o 69.991  1.4317 49.154  1.4168  48.102  2.8395  50.201  2.8276  69.240  2.0505 70.741  1.9986 -1.500740      2.863328  
1 1 1 -15 13 8  o 32.077  1.2606 10.217  0.5662  12.488  1.2560  8.3524  1.0310  35.292  1.7794 28.862  1.7860 6.429682       2.521159  
1 1 1 -15 13 9  o 14.359  1.3878 2.0503  0.2779  1.8643  0.4955  2.2878  0.6329  13.629  1.8178 15.089  2.0974 -1.459690      2.775523  
1 1 1 -15 13 10 o 18.478  1.5014 3.4100  0.3889  3.7863  0.8637  3.1017  0.7076  19.393  2.2269 17.563  2.0143 1.829897       3.002761  
1 1 1 -15 13 11 o 69.867  2.7236 49.577  2.6323  53.495  6.1195  46.620  4.6193  72.094  4.2442 67.641  3.4145 4.452042       5.447195  
1 1 1 -15 13 12 o 29.933  1.4500 9.0466  0.6130  8.5069  1.2246  9.5874  1.2273  29.030  2.1092 30.835  1.9901 -1.804432      2.899921  
1 1 1 -15 13 13 o 42.262  2.1932 18.101  1.2496  19.650  3.1103  17.060  2.0887  43.580  3.5685 40.943  2.5507 2.636673       4.386371  
1 1 1 -15 13 14 f 7.9259  1.6589 0.5912  0.2263  -0.0716 0.6278  0.9649  0.3539  6.2521  2.7120 9.5998  1.9111 -3.347766      3.317749  
1 1 1 -15 13 15 o 5.6708  1.6005 0.1212  0.2036  -0.1272 0.4357  0.3391  0.3824  4.9986  2.2103 6.3429  2.3153 -1.344329      3.200910  
1 1 1 -15 13 16 o 43.960  2.3877 20.595  1.4722  22.424  3.2465  19.077  2.6938  45.569  3.5621 42.350  3.1804 3.219475       4.775328  
1 1 1 -15 13 17 o 43.519  2.6725 21.067  1.6101  21.300  3.6354  20.881  2.8900  43.202  4.2074 43.835  3.2964 -0.6330872     5.344985  
1 1 1 -15 13 18 o 11.090  1.7669 1.3593  0.2709  1.4746  0.5530  1.2486  0.5310  11.570  2.4631 10.610  2.5338 0.9600887      3.533710  
1 1 1 -15 13 19 o 9.4025  1.7740 0.9641  0.2441  1.5096  0.5747  0.5612  0.4245  11.526  2.5603 7.2794  2.4562 4.246153       3.547957  
1 1 1 -15 13 20 o 18.338  2.7880 4.6834  0.6799  4.2902  1.6812  4.9503  1.1416  16.197  4.8295 20.480  2.7871 -4.282413      5.576024  
1 1 1 -15 13 21 o 5.7305  1.9998 0.0000  0.0000  ?       ?       0.3570  0.2825  ?       ?      5.7305  1.9998 ?              ?         
1 1 1 -15 14 1  o 142.747 3.3136 206.533 6.6701  217.557 14.135  196.682 12.630  146.276 4.8317 139.218 4.5360 7.058060       6.627293  
1 1 1 -15 14 2  o 78.803  1.9049 62.471  2.1198  64.149  4.1548  60.723  4.3280  79.898  2.6000 77.708  2.7848 2.190453       3.809881  
1 1 1 -15 14 3  o 71.400  1.4403 51.135  1.4543  50.815  2.9133  51.455  2.9038  71.175  2.0466 71.624  2.0271 -0.4487915     2.880570  
1 1 1 -15 14 4  o 51.007  1.2115 25.921  0.8677  28.389  1.9060  23.859  1.5930  53.217  1.7908 48.796  1.6323 4.420681       2.423067  
1 1 1 -15 14 5  o 58.164  1.5539 34.023  1.2662  34.813  2.3666  33.115  2.7232  58.910  2.0087 57.419  2.3714 1.490833       3.107752  
1 1 1 -15 14 6  o 45.257  1.2032 20.540  0.7671  20.744  1.4653  20.315  1.6100  45.499  1.6102 45.014  1.7883 0.4844208      2.406392  
1 1 1 -15 14 7  o 96.703  2.4039 94.103  3.1878  92.504  5.5509  96.260  7.4880  95.861  2.8953 97.545  3.8382 -1.683563      4.807772  
1 1 1 -15 14 8  o 37.901  1.7720 14.564  0.9312  15.518  1.7132  13.428  2.0400  39.300  2.1796 36.501  2.7944 2.798717       3.543931  
1 1 1 -15 14 9  o 21.505  1.5034 4.6549  0.4554  5.2674  0.9349  4.0730  0.8881  22.891  2.0421 20.120  2.2069 2.770784       3.006761  
1 1 1 -15 14 10 o 18.912  1.2991 3.5943  0.3422  2.7159  0.6430  4.5936  0.7315  16.435  1.9562 21.388  1.7100 -4.952948      2.598258  
1 1 1 -15 14 11 o 8.5806  1.7191 0.7171  0.2303  0.3227  0.4176  1.2020  0.5134  6.4693  2.4106 10.692  2.4517 -4.222706      3.438256  
1 1 1 -15 14 12 o 37.578  1.3604 14.060  0.6824  13.338  1.1245  15.173  1.7356  36.423  1.5436 38.733  2.2404 -2.310143      2.720704  
1 1 1 -15 14 13 o 19.000  1.7631 3.5928  0.4591  4.3237  1.1257  3.0896  0.7752  20.556  2.7383 17.444  2.2218 3.111376       3.526293  
1 1 1 -15 14 14 o 15.490  1.5430 2.2943  0.3079  3.0900  0.8873  1.8714  0.4716  17.374  2.5535 13.606  1.7331 3.767984       3.086075  
1 1 1 -15 14 15 o 17.706  1.7649 3.1690  0.4338  3.7735  1.0163  2.7188  0.7569  19.122  2.6575 16.291  2.3231 2.831022       3.529709  
1 1 1 -15 14 16 o 46.199  2.5374 23.185  1.6555  23.972  3.2672  22.377  3.3560  47.115  3.4673 45.283  3.7056 1.831577       5.074827  
1 1 1 -15 14 17 o 10.671  1.7789 1.1071  0.2280  1.7972  0.7434  0.8018  0.3290  12.692  2.9768 8.6486  1.9485 4.043840       3.557803  
1 1 1 -15 14 18 o 14.413  1.5374 2.1725  0.3082  2.3369  0.7019  2.0438  0.5495  14.829  2.3668 13.997  1.9629 0.8313532      3.074849  
1 1 1 -15 14 19 o 16.367  1.5632 2.8353  0.3156  3.1597  0.9169  2.6651  0.4811  16.720  2.7420 16.015  1.5022 0.7045822      3.126481  
1 1 1 -15 14 20 o 11.552  1.9166 1.5667  0.2828  1.8728  0.7945  1.3975  0.4392  11.977  3.2390 11.127  2.0502 0.8495102      3.833278  
1 1 1 -15 14 21 o 7.2454  2.0981 0.0000  0.0000  ?       ?       0.6321  0.3215  ?       ?      7.2454  2.0981 ?              ?         
1 1 1 -15 15 1  o 62.909  1.3926 39.894  1.1978  41.091  2.1061  38.317  2.7775  64.036  1.6445 61.781  2.2478 2.254807       2.785139  
1 1 1 -15 15 2  o 81.339  1.9935 66.622  2.2897  68.936  4.5050  64.231  4.6563  82.794  2.7206 79.885  2.9144 2.908852       3.986929  
1 1 1 -15 15 3  o 8.7825  1.3359 0.7481  0.1918  0.0281  0.3577  1.5807  0.4135  5.0059  2.1044 12.559  1.6463 -7.553232      2.671855  
1 1 1 -15 15 4  o 77.280  1.8706 60.065  2.0129  59.952  4.4767  60.157  3.6573  77.170  2.9006 77.389  2.3629 -0.2185211     3.741200  
1 1 1 -15 15 5  o 74.344  1.9425 55.573  2.0305  55.154  3.8140  56.051  4.3421  74.071  2.5745 74.617  2.9096 -0.5455246     3.885084  
1 1 1 -15 15 6  o 42.910  1.3149 18.472  0.7973  18.992  1.5766  17.941  1.6129  43.524  1.8112 42.296  1.9067 1.227779       2.629782  
1 1 1 -15 15 7  f 11.493  1.6789 1.3742  0.2684  1.7491  0.5335  0.9946  0.5402  13.200  2.0207 9.7853  2.6818 3.414610       3.357852  
1 1 1 -15 15 8  o 8.2478  1.6760 0.6886  0.2153  0.9484  0.4193  0.4144  0.4424  9.5208  2.2373 6.9747  2.4959 2.546130       3.351904  
1 1 1 -15 15 9  o 18.992  1.5729 3.5657  0.4083  3.2114  0.6908  4.0778  0.9983  17.875  1.9323 20.109  2.4823 -2.233936      3.145751  
1 1 1 -15 15 10 o 62.054  2.0209 39.031  1.7727  39.555  3.5047  38.495  3.5871  62.491  2.8042 61.618  2.9108 0.8732414      4.041763  
1 1 1 -15 15 11 o 52.198  2.0622 27.533  1.4899  29.419  3.4489  26.099  2.6232  53.662  3.2135 50.733  2.5853 2.929234       4.124362  
1 1 1 -15 15 12 o 16.803  1.2347 2.6789  0.2779  1.8148  0.4459  4.1082  0.7376  13.424  1.6609 20.182  1.8274 -6.758258      2.469394  
1 1 1 -15 15 13 o 37.473  2.2892 14.173  1.1383  16.432  2.9825  12.779  1.8408  39.601  3.7657 35.346  2.6040 4.255646       4.578390  
1 1 1 -15 15 14 o 30.697  1.7257 9.6957  0.7461  10.545  1.4796  8.8321  1.5052  32.099  2.3048 29.295  2.5690 2.803171       3.451349  
1 1 1 -15 15 15 o 17.773  1.4919 3.2198  0.3730  3.5035  0.8091  2.9770  0.6921  18.480  2.1891 17.066  2.0277 1.414467       2.983876  
1 1 1 -15 15 16 o 36.476  1.8655 13.890  0.9389  14.495  2.1741  13.431  1.6527  36.966  2.9407 35.987  2.2962 0.9786263      3.730980  
1 1 1 -15 15 17 o 17.961  1.5093 3.3706  0.3822  3.1269  0.7727  3.6091  0.7561  17.282  2.2357 18.641  2.0281 -1.359024      3.018540  
1 1 1 -15 15 18 o 16.182  1.3587 2.6683  0.3034  3.5799  0.7265  2.0145  0.5211  18.476  1.9660 13.889  1.8760 4.587048       2.717466  
1 1 1 -15 15 19 o 8.5137  1.6864 0.7189  0.1894  1.4227  0.5955  0.3907  0.2778  10.957  2.7255 6.0701  1.9869 4.887140       3.372870  
1 1 1 -15 15 20 o 18.570  3.8108 0.0000  0.0000  ?       ?       4.8840  1.3666  ?       ?      18.570  3.8108 ?              ?         
1 1 1 -15 16 1  o 55.432  1.5366 30.844  1.2044  30.917  2.3848  30.770  2.4332  55.501  2.1484 55.364  2.1975 0.1367836      3.073243  
1 1 1 -15 16 2  o 68.009  1.6315 46.449  1.5687  44.682  3.1057  48.252  3.1696  66.700  2.3281 69.318  2.2862 -2.618484      3.262978  
1 1 1 -15 16 3  o 5.8868  1.6564 0.0567  0.2272  -0.4253 0.5539  0.3919  0.3853  5.1141  2.3506 6.6595  2.3345 -1.545373      3.312896  
1 1 1 -15 16 4  o 75.031  1.4294 56.472  1.5164  56.112  2.9918  56.843  3.0751  74.791  2.0001 75.272  2.0427 -0.4806824     2.858829  
1 1 1 -15 16 5  o 61.668  1.6209 38.544  1.3717  40.905  2.4589  35.564  3.1025  63.862  1.9252 59.473  2.6084 4.389069       3.241883  
1 1 1 -15 16 6  o 59.010  1.7914 35.105  1.4890  33.452  3.0809  36.650  2.8818  57.644  2.6724 60.377  2.3865 -2.733379      3.582892  
1 1 1 -15 16 7  o 51.294  1.5939 26.693  1.1218  28.206  2.0069  24.775  2.5436  53.000  1.8933 49.587  2.5648 3.412735       3.187888  
1 1 1 -15 16 8  o 32.311  1.3571 10.510  0.6184  11.451  1.2399  9.5741  1.2337  33.763  1.8361 30.860  1.9989 2.903370       2.714221  
1 1 1 -15 16 9  o 59.196  1.7234 35.410  1.4337  36.413  2.7223  34.295  3.0289  60.118  2.2642 58.274  2.5988 1.843864       3.446780  
1 1 1 -15 16 10 o 41.783  1.4179 18.013  0.7656  19.435  1.2675  15.846  1.9333  43.994  1.4406 39.572  2.4427 4.421833       2.835876  
1 1 1 -15 16 11 o 6.6327  1.1928 0.4518  0.1142  0.2941  0.2111  0.6378  0.2489  5.4500  1.7282 7.8154  1.6444 -2.365395      2.385565  
1 1 1 -15 16 12 o 29.743  1.2279 8.9782  0.5105  9.6082  0.9646  8.2700  1.0842  30.884  1.5617 28.603  1.8953 2.280668       2.455848  
1 1 1 -15 16 13 o 33.736  1.4738 11.448  0.6971  13.230  1.5514  9.9940  1.2660  36.081  2.1499 31.390  2.0166 4.691133       2.947649  
1 1 1 -15 16 14 o 12.179  1.8289 1.5829  0.3077  1.3017  0.6697  1.8219  0.5692  10.999  2.9733 13.359  2.1305 -2.360258      3.657743  
1 1 1 -15 16 15 o 29.586  1.7354 9.0873  0.7260  8.9752  1.4387  9.2015  1.4657  29.405  2.4463 29.767  2.4620 -0.3613033     3.470724  
1 1 1 -15 16 16 o 11.456  1.7822 1.3486  0.2450  1.5792  0.7674  1.2405  0.3598  11.889  3.1687 11.023  1.6323 0.8668299      3.564379  
1 1 1 -15 16 17 o 11.432  2.0196 1.4000  0.2893  1.6875  0.8825  1.2598  0.4305  12.042  3.4728 10.823  2.0628 1.218379       4.039229  
1 1 1 -15 16 18 o 24.346  2.1837 6.7399  0.7420  7.1239  1.6539  6.4275  1.3458  24.707  3.3471 23.984  2.8055 0.7227726      4.367377  
1 1 1 -15 16 19 o 8.0381  1.4232 0.7390  0.1621  0.5754  0.3769  0.8624  0.2844  7.1722  2.3130 8.9041  1.6590 -1.731879      2.846441  
1 1 1 -15 16 20 o 12.142  1.7876 0.0000  0.0000  ?       ?       1.6255  0.4341  ?       ?      12.142  1.7876 ?              ?         
1 1 1 -15 17 1  o 7.9432  1.4811 0.6485  0.1704  0.4823  0.3199  0.8380  0.3645  6.9253  2.1153 8.9612  2.0735 -2.035843      2.962121  
1 1 1 -15 17 2  o 53.840  1.3533 29.190  1.0131  30.259  1.8563  27.906  2.2305  54.946  1.6892 52.734  2.1148 2.212704       2.706638  
1 1 1 -15 17 3  o 30.210  1.1940 9.1740  0.4992  9.3738  0.8982  8.9240  1.1236  30.590  1.4681 29.830  1.8833 0.7596092      2.387912  
1 1 1 -15 17 4  o 56.095  1.3180 31.721  1.0293  33.255  1.9017  29.911  2.2439  57.599  1.6508 54.591  2.0552 3.007938       2.636072  
1 1 1 -15 17 5  o 42.378  1.2761 17.963  0.7627  19.542  1.6172  16.554  1.4435  44.132  1.8322 40.623  1.7767 3.509586       2.552197  
1 1 1 -15 17 6  o 23.150  1.3410 5.3594  0.4374  5.9645  0.9364  4.8289  0.8209  24.370  1.9211 21.930  1.8716 2.440094       2.682062  
1 1 1 -15 17 7  o 40.845  1.4534 16.784  0.8192  16.834  1.4548  16.719  1.8750  40.944  1.7765 40.747  2.3007 0.1972847      2.906794  
1 1 1 -15 17 8  o 9.2895  1.5084 0.9033  0.1941  0.8800  0.3881  0.9266  0.3884  9.1683  2.1510 9.4107  2.1153 -0.2423916     3.016871  
1 1 1 -15 17 9  o 71.818  3.0584 53.103  3.0841  57.156  6.7531  49.696  5.6766  74.201  4.5505 69.436  4.0876 4.765518       6.116870  
1 1 1 -15 17 10 o 57.351  2.2038 33.602  1.7828  32.762  3.6820  34.391  3.4563  56.603  3.2525 58.098  2.9745 -1.494675      4.407546  
1 1 1 -15 17 11 o 12.569  1.4545 1.5959  0.2582  1.5495  0.4972  1.6460  0.5370  12.383  2.0078 12.756  2.1050 -0.3732023     2.908956  
1 1 1 -15 17 12 o 45.947  2.3622 21.649  1.4461  23.235  3.6732  20.620  2.3850  47.013  3.9065 44.881  2.6570 2.132320       4.724480  
1 1 1 -15 17 13 o 31.693  1.8921 10.126  0.7851  11.348  2.0920  9.3919  1.2566  33.007  3.1691 30.378  2.0683 2.628853       3.784291  
1 1 1 -15 17 14 o 38.364  1.8642 15.175  1.0088  16.804  2.1262  13.704  1.9194  40.319  2.6368 36.409  2.6358 3.909027       3.728299  
1 1 1 -15 17 15 o 26.543  1.4119 7.2327  0.5270  7.2067  0.9924  7.2622  1.1236  26.535  1.8701 26.552  2.1159 -0.1666641E-01 2.823851  
1 1 1 -15 17 16 o 19.469  1.2040 3.8796  0.3303  3.7316  0.6225  4.0468  0.7034  19.095  1.6301 19.843  1.7725 -0.7485828     2.408084  
1 1 1 -15 17 17 o 21.603  1.6841 4.9614  0.5143  4.8532  1.0085  5.0741  1.0497  21.375  2.3589 21.832  2.4042 -0.4562321     3.368173  
1 1 1 -15 17 18 f 23.791  2.5727 6.8609  0.7557  6.9884  1.9838  6.7825  1.2207  22.751  4.5203 24.830  2.4581 -2.078608      5.145466  
1 1 1 -15 17 19 o 6.2113  1.4763 0.4063  0.1478  0.3809  0.3936  0.4215  0.2366  6.2462  2.3377 6.1765  1.8035 0.6975651E-01  2.952573  
1 1 1 -15 17 20 o 19.381  3.4564 0.0000  0.0000  ?       ?       5.2941  1.2916  ?       ?      19.381  3.4564 ?              ?         
1 1 1 -15 18 1  o 72.593  1.6168 52.944  1.6593  54.912  3.3818  51.048  3.2577  73.917  2.2875 71.269  2.2855 2.647957       3.233640  
1 1 1 -15 18 2  o 48.234  1.4075 23.355  0.9601  23.658  1.9271  23.053  1.9131  48.547  1.9848 47.921  1.9961 0.6261215      2.814948  
1 1 1 -15 18 3  o 22.688  1.3983 5.1667  0.4479  5.6450  0.9192  4.7122  0.8735  23.714  1.9382 21.663  2.0160 2.051073       2.796607  
1 1 1 -15 18 4  o 39.109  1.4881 15.351  0.8221  16.147  1.7074  14.612  1.5855  40.083  2.1299 38.135  2.0788 1.947990       2.976233  
1 1 1 -15 18 5  f 30.270  1.4157 9.1938  0.6023  8.9969  1.1247  9.4209  1.2968  29.930  1.8789 30.610  2.1183 -0.6794090     2.831495  
1 1 1 -15 18 6  o 46.460  1.5751 21.748  1.0320  22.207  1.9932  21.256  2.1399  46.983  2.1212 45.937  2.3291 1.045677       3.150286  
1 1 1 -15 18 7  o 22.851  1.2481 5.2371  0.3941  5.3054  0.9034  5.1842  0.6990  22.971  1.9664 22.731  1.5377 0.2397594      2.496195  
1 1 1 -15 18 8  o 40.607  1.5230 17.098  0.8184  19.238  1.4206  14.190  1.9307  43.762  1.6231 37.453  2.5775 6.308147       3.045974  
1 1 1 -15 18 9  o 48.346  1.6286 23.575  1.1098  24.861  2.3615  22.434  2.0937  49.569  2.3821 47.124  2.2215 2.445038       3.257157  
1 1 1 -15 18 10 o 32.335  1.5369 10.676  0.6929  12.223  1.3477  9.0404  1.4259  34.806  1.9361 29.865  2.3873 4.940531       3.073710  
1 1 1 -15 18 11 o 18.627  1.4513 3.4984  0.3790  3.7383  0.8358  3.2994  0.6934  19.193  2.1772 18.061  1.9197 1.132536       2.902617  
1 1 1 -15 18 12 o 37.174  1.7311 14.543  0.8509  16.593  1.4885  11.808  1.9865  40.494  1.8380 33.853  2.9340 6.640903       3.462150  
1 1 1 -15 18 13 f 33.055  1.6250 11.330  0.7427  12.616  1.3883  9.8495  1.5970  35.202  1.9719 30.908  2.5835 4.294609       3.250068  
1 1 1 -15 18 14 o 5.0595  1.4270 0.1079  0.1481  -0.1695 0.4627  0.2385  0.2179  5.0384  2.2483 5.0805  1.7581 -0.4212761E-01 2.854050  
1 1 1 -15 18 15 o 34.606  2.3329 12.907  1.1025  13.147  2.5951  12.729  1.9169  34.499  3.7611 34.714  2.7611 -0.2141304     4.665748  
1 1 1 -15 18 16 o 27.816  1.6615 8.1067  0.6500  8.9835  1.4138  7.3606  1.2032  29.155  2.4246 26.477  2.2722 2.677561       3.322907  
1 1 1 -15 18 17 o 16.299  1.4753 2.6934  0.3194  3.4215  0.8531  2.2577  0.5105  17.854  2.3893 14.744  1.7313 3.109550       2.950557  
1 1 1 -15 18 18 o 20.246  2.4081 5.0596  0.6506  4.8103  1.4608  5.2597  1.1729  19.065  3.9628 21.426  2.7370 -2.360674      4.816163  
1 1 1 -15 18 19 o 13.336  1.3876 1.9543  0.2588  2.0426  0.5711  1.8811  0.4734  13.511  2.1136 13.160  1.7985 0.3507414      2.775179  
1 1 1 -15 18 20 o 10.116  2.6720 0.0000  0.0000  ?       ?       1.3647  0.5487  ?       ?      10.116  2.6720 ?              ?         
1 1 1 -15 19 1  o 67.555  1.6407 46.177  1.5502  49.279  2.9319  42.697  3.2895  70.016  2.0937 65.094  2.5267 4.921379       3.281462  
1 1 1 -15 19 2  o 96.600  2.6227 94.753  3.5790  99.358  7.4289  90.472  6.9061  98.842  3.7580 94.359  3.6595 4.482880       5.245408  
1 1 1 -15 19 3  o 59.583  1.5491 35.817  1.2193  36.210  2.0203  35.219  3.0756  60.069  1.6816 59.097  2.6022 0.9725418      3.098248  
1 1 1 -15 19 4  o 57.860  1.7985 33.896  1.4362  32.674  3.2470  34.865  2.5753  56.858  2.8553 58.862  2.1876 -2.003876      3.596970  
1 1 1 -15 19 5  o 76.650  2.0818 59.560  2.2358  60.911  4.1819  58.009  4.8044  77.659  2.6925 75.641  3.1758 2.017929       4.163527  
1 1 1 -15 19 6  o 79.744  1.9702 65.377  2.0751  69.765  3.5104  59.031  5.0753  83.260  2.1081 76.228  3.3290 7.032738       3.940352  
1 1 1 -15 19 7  f 13.056  1.5249 1.7348  0.2697  1.2144  0.4898  2.3724  0.6001  10.761  2.3412 15.352  1.9545 -4.590761      3.049791  
1 1 1 -15 19 8  o 18.502  1.5581 3.4479  0.4051  4.0900  0.8613  2.8778  0.7646  20.129  2.1396 16.875  2.2656 3.253817       3.116167  
1 1 1 -15 19 9  o 36.156  1.4741 13.202  0.7529  13.202  1.5464  13.201  1.4674  36.148  2.1390 36.165  2.0288 -0.1705933E-01 2.948152  
1 1 1 -15 19 10 f 59.188  2.4981 36.498  2.0466  38.326  3.7352  34.281  4.5273  61.094  3.0569 57.281  3.9519 3.813583       4.996179  
1 1 1 -15 19 11 o 15.973  1.1873 2.5783  0.2678  2.4718  0.5432  2.6819  0.5281  15.642  1.7365 16.304  1.6196 -0.6618967     2.374600  
1 1 1 -15 19 12 o 30.914  1.6762 9.7731  0.7256  9.9857  1.5879  9.5942  1.3363  31.166  2.5475 30.662  2.1791 0.5047436      3.352352  
1 1 1 -15 19 13 o 39.318  1.7574 15.784  0.9678  17.789  2.1639  14.162  1.7507  41.500  2.6072 37.136  2.3572 4.364014       3.514759  
1 1 1 -15 19 14 f 19.776  1.9468 4.0717  0.5068  4.2859  1.3074  3.9361  0.8276  20.002  3.2681 19.550  2.1166 0.4526291      3.893639  
1 1 1 -15 19 15 o 39.046  2.3966 16.653  1.3172  18.552  2.8475  15.019  2.4510  41.021  3.4707 37.070  3.3059 3.951447       4.793232  
1 1 1 -15 19 16 o 10.631  1.6136 1.2202  0.2059  1.1880  0.6247  1.2360  0.3070  10.263  2.9098 11.000  1.3955 -0.7366705     3.227123  
1 1 1 -15 19 17 o 26.737  2.5693 8.5473  0.9284  8.7267  2.2103  8.4173  1.6007  26.197  4.2186 27.276  2.9342 -1.078871      5.138696  
1 1 1 -15 19 18 o 21.420  3.1021 6.5089  0.9026  6.8694  2.0771  6.2318  1.5963  20.835  5.0336 22.005  3.6271 -1.170713      6.204281  
1 1 1 -15 19 19 o 5.5253  1.7142 0.0000  0.0000  ?       ?       0.3383  0.2090  ?       ?      5.5253  1.7142 ?              ?         
1 1 1 -15 20 1  f 45.088  1.3179 20.401  0.8378  19.888  1.5921  20.971  1.7683  44.499  1.7889 45.677  1.9356 -1.178432      2.635707  
1 1 1 -15 20 2  o 59.944  1.8145 35.757  1.4920  39.837  3.5888  32.854  2.5536  62.765  2.8589 57.123  2.2351 5.642159       3.628947  
1 1 1 -15 20 3  o 45.138  1.1740 20.400  0.7474  21.735  1.5849  19.208  1.4142  46.528  1.7032 43.748  1.6163 2.779686       2.348043  
1 1 1 -15 20 4  o 31.150  1.4896 9.6995  0.6450  9.1754  1.1477  10.372  1.4729  30.214  1.8993 32.086  2.2952 -1.872152      2.979106  
1 1 1 -15 20 5  o 15.255  1.5142 2.3216  0.3239  2.0221  0.5879  2.6889  0.7210  14.173  2.0740 16.337  2.2067 -2.163666      3.028398  
1 1 1 -15 20 6  o 60.964  2.5511 38.283  2.1602  40.410  3.9825  35.763  4.7208  62.991  3.1611 58.937  4.0050 4.054211       5.102216  
1 1 1 -15 20 7  o 24.836  1.4725 6.2553  0.5123  6.7043  0.9768  5.7602  1.0772  25.797  1.8932 23.875  2.2558 1.922243       2.945001  
1 1 1 -15 20 8  o 27.662  1.3128 7.8036  0.5046  8.9386  0.9698  6.5725  1.0518  29.809  1.6266 25.515  2.0612 4.293665       2.625694  
1 1 1 -15 20 9  o 8.8084  1.4231 0.8198  0.1746  0.9916  0.3461  0.6451  0.3523  9.7564  1.8411 7.8605  2.1706 1.895917       2.846258  
1 1 1 -15 20 10 o 20.430  1.4045 4.2283  0.4058  4.2906  0.8193  4.1671  0.8039  20.578  1.9907 20.281  1.9819 0.2970028      2.809063  
1 1 1 -15 20 11 o 11.931  1.3921 1.4161  0.2238  1.1362  0.3749  1.8308  0.5555  10.438  1.8630 13.425  2.0691 -2.986731      2.784204  
1 1 1 -15 20 12 o 14.008  1.3262 1.9663  0.2573  1.7667  0.4483  2.2350  0.6037  13.205  1.6975 14.811  2.0380 -1.605480      2.652391  
1 1 1 -15 20 13 o 8.1803  1.5433 0.7034  0.1781  0.8012  0.4177  0.6307  0.3106  8.6576  2.3516 7.7030  1.9992 0.9545350      3.086558  
1 1 1 -15 20 14 o 31.178  1.5439 10.087  0.6771  11.375  1.3657  8.8212  1.3428  33.216  2.0557 29.139  2.3041 4.077452       3.087837  
1 1 1 -15 20 15 o 19.716  1.5149 3.9812  0.4134  4.7429  0.9793  3.4248  0.7154  21.254  2.3038 18.178  1.9677 3.075853       3.029715  
1 1 1 -15 20 16 o 22.983  1.6610 5.4089  0.4946  6.6280  1.3718  4.7214  0.7736  24.646  2.7829 21.320  1.8143 3.326332       3.322087  
1 1 1 -15 20 17 o 6.7662  1.6685 0.3963  0.1408  0.7816  0.6038  0.2791  0.1837  8.3725  2.9237 5.1599  1.6083 3.212626       3.336901  
1 1 1 -15 20 18 o 8.4570  1.6025 0.7804  0.1856  1.2080  0.4986  0.5267  0.2957  10.077  2.4859 6.8368  2.0229 3.240345       3.205001  
1 1 1 -15 20 19 o 5.1454  1.9249 0.0000  0.0000  ?       ?       0.2572  0.2668  ?       ?      5.1454  1.9249 ?              ?         
1 1 1 -15 21 1  o 96.199  3.2890 95.588  4.4721  100.439 9.1018  90.902  8.7920  98.622  4.6145 93.775  4.6878 4.846733       6.577911  
1 1 1 -15 21 2  o 16.429  1.4522 2.6827  0.3322  3.4817  0.7494  2.0465  0.5967  18.601  2.0144 14.257  2.0924 4.343619       2.904491  
1 1 1 -15 21 3  o 48.376  1.2944 23.496  0.8749  23.920  1.9331  23.145  1.5982  48.752  1.9826 48.001  1.6647 0.7506561      2.588869  
1 1 1 -15 21 4  o 26.336  1.2979 6.9714  0.4828  6.4857  0.9367  7.4881  0.9964  25.389  1.8447 27.282  1.8261 -1.893328      2.595721  
1 1 1 -15 21 5  o 9.0075  1.3750 0.8492  0.1701  0.8354  0.3403  0.8630  0.3401  8.9317  1.9586 9.0832  1.9303 -0.1515102     2.749950  
1 1 1 -15 21 6  o 16.973  1.5311 2.9095  0.3672  3.0810  0.7437  2.7422  0.7255  17.470  2.1285 16.476  2.2017 0.9939213      3.062285  
1 1 1 -15 21 7  o 43.629  1.6981 19.359  1.0265  19.960  1.8606  18.619  2.2900  44.455  2.0926 42.803  2.6750 1.652119       3.396281  
1 1 1 -15 21 8  o 27.046  1.4858 7.3975  0.5674  7.5466  1.1800  7.2595  1.0930  27.299  2.1612 26.793  2.0396 0.5060539      2.971672  
1 1 1 -15 21 9  o 29.725  1.2237 9.0712  0.4877  9.7940  0.8461  8.0877  1.1511  31.202  1.3558 28.248  2.0376 2.953690       2.447421  
1 1 1 -15 21 10 o 37.092  1.6580 14.036  0.8683  14.426  1.7011  13.629  1.7737  37.644  2.2595 36.539  2.4272 1.104637       3.316076  
1 1 1 -15 21 11 o 11.049  1.4727 1.2824  0.2214  1.3530  0.4622  1.2175  0.4249  11.339  2.1166 10.759  2.0483 0.5796881      2.945428  
1 1 1 -15 21 12 o 23.942  1.4587 5.8182  0.4840  6.2564  1.1177  5.4835  0.8537  24.676  2.2647 23.208  1.8392 1.468580       2.917495  
1 1 1 -15 21 13 o 17.791  1.4553 3.2950  0.3593  3.8144  0.6940  2.7376  0.7449  19.322  1.7960 16.261  2.2905 3.060942       2.910675  
1 1 1 -15 21 14 o 21.025  1.4055 4.5673  0.4175  4.6712  0.8605  4.4695  0.8111  21.243  2.0253 20.806  1.9492 0.4377136      2.810939  
1 1 1 -15 21 15 o 33.293  3.3662 13.562  1.3811  14.812  3.7156  12.822  2.1982  32.683  5.9003 33.902  3.2420 -1.219410      6.732333  
1 1 1 -15 21 16 o 7.3784  1.7282 0.5582  0.1940  0.6879  0.5454  0.4866  0.3012  8.0323  2.7812 6.7245  2.0522 1.307767       3.456365  
1 1 1 -15 21 17 o 6.3186  1.6110 0.3870  0.1851  0.2575  0.4611  0.4739  0.3093  6.0559  2.4500 6.5814  2.0926 -0.5254974     3.222016  
1 1 1 -15 21 18 o 7.1831  1.5320 0.5961  0.1758  0.3937  0.3612  0.7881  0.3426  6.1416  2.2494 8.2245  2.0805 -2.082877      3.064035  
1 1 1 -15 22 1  o 18.487  1.3350 3.4338  0.3483  3.1976  0.6620  3.6960  0.7348  17.820  1.8575 19.154  1.9181 -1.334099      2.670087  
1 1 1 -15 22 2  o 24.737  1.4744 6.1702  0.5092  6.1432  0.9310  6.2028  1.1237  24.697  1.8849 24.777  2.2676 -0.8028221E-01 2.948710  
1 1 1 -15 22 3  o 22.219  1.5300 4.9657  0.4791  4.5133  0.9017  5.4786  1.0224  21.146  2.1321 23.292  2.1948 -2.145323      3.059926  
1 1 1 -15 22 4  o 67.267  2.6506 46.597  2.4935  46.386  5.4387  46.775  4.6047  66.959  4.0612 67.574  3.4071 -0.6151581     5.301117  
1 1 1 -15 22 5  o 12.238  1.2060 1.4862  0.2059  1.1828  0.3683  1.8712  0.4671  10.841  1.6984 13.635  1.7127 -2.794141      2.412032  
1 1 1 -15 22 6  o 16.543  1.3676 2.7547  0.3190  2.6186  0.6033  2.9074  0.6770  16.115  1.8717 16.971  1.9946 -0.8557014     2.735279  
1 1 1 -15 22 7  o 9.7879  1.1572 0.9772  0.1546  0.7413  0.2867  1.2530  0.3353  8.4170  1.7603 11.159  1.5026 -2.741713      2.314423  
1 1 1 -15 22 8  o 48.271  3.0973 24.769  2.1127  26.001  4.2450  23.548  4.2058  49.527  4.2855 47.014  4.4730 2.512901       6.194609  
1 1 1 -15 22 9  o 20.023  1.4973 4.0657  0.4210  4.8450  0.8897  3.3657  0.7992  21.854  2.0357 18.193  2.1964 3.660694       2.994682  
1 1 1 -15 22 10 o 33.188  1.6681 11.376  0.7739  12.696  1.4990  9.9674  1.6000  35.270  2.1250 31.107  2.5718 4.163874       3.336169  
1 1 1 -15 22 11 o 11.611  1.5152 1.4091  0.2320  1.3630  0.5577  1.4419  0.3971  11.291  2.5324 11.930  1.6644 -0.6389322     3.030448  
1 1 1 -15 22 12 o 21.376  1.3844 4.6838  0.4185  4.6137  0.8368  4.7539  0.8371  21.213  1.9724 21.540  1.9431 -0.3276901     2.768736  
1 1 1 -15 22 13 o 34.393  1.8404 12.452  0.8937  12.070  1.8223  12.819  1.7539  33.815  2.6946 34.972  2.5076 -1.156921      3.680865  
1 1 1 -15 22 14 f 36.212  2.6618 14.736  1.3097  15.955  3.1679  13.876  2.2327  36.811  4.3029 35.612  3.1347 1.199409       5.323657  
1 1 1 -15 22 15 o 8.1606  1.5373 0.7299  0.1834  0.5695  0.3815  0.8784  0.3532  7.3255  2.3234 8.9956  2.0136 -1.670054      3.074576  
1 1 1 -15 22 16 o 9.0617  1.9257 0.8750  0.2219  1.0842  0.8084  0.7958  0.3059  9.5993  3.3800 8.5240  1.8463 1.075244       3.851343  
1 1 1 -15 22 17 o 9.5069  1.8702 0.9004  0.2093  1.8669  0.7780  0.5447  0.2864  12.060  3.1798 6.9540  1.9696 5.105743       3.740363  
1 1 1 -15 22 18 o 10.765  1.8972 1.5078  0.2905  1.2301  0.6744  1.7180  0.5102  9.4567  3.0961 12.074  2.1937 -2.617216      3.794479  
1 1 1 -15 23 1  o 25.310  1.3287 6.4918  0.4714  7.5150  0.9465  5.4765  0.9391  27.323  1.7320 23.298  2.0154 4.025421       2.657397  
1 1 1 -15 23 2  o 59.537  2.0672 36.000  1.7249  34.607  3.1667  37.667  3.7884  58.353  2.7134 60.721  3.1195 -2.368004      4.134477  
1 1 1 -15 23 3  o 28.964  1.3149 8.4367  0.5375  9.1946  1.1282  7.7471  1.0266  30.203  1.8677 27.726  1.8513 2.477228       2.629712  
1 1 1 -15 23 4  o 26.386  1.2252 7.0202  0.4564  7.4074  0.9066  6.6276  0.9192  27.126  1.6712 25.646  1.7921 1.480328       2.450381  
1 1 1 -15 23 5  o 24.619  1.1877 6.1301  0.4107  6.5582  0.7920  5.6690  0.8530  25.528  1.5513 23.709  1.7990 1.819353       2.375474  
1 1 1 -15 23 6  o 15.451  1.3275 2.4088  0.2889  2.7579  0.6052  2.0899  0.5528  16.524  1.8311 14.377  1.9225 2.147098       2.655004  
1 1 1 -15 23 7  o 44.495  2.2748 20.512  1.4269  21.364  2.7791  19.612  2.9328  45.520  3.0526 43.469  3.3734 2.050423       4.549531  
1 1 1 -15 23 8  o 4.9200  1.3161 0.1599  0.1258  0.2867  0.2866  0.0605  0.2243  5.6911  2.0114 4.1490  1.6979 1.542119       2.632248  
1 1 1 -15 23 9  o 26.831  1.5616 7.3210  0.5654  7.5516  1.3830  7.1615  0.9564  27.091  2.5525 26.570  1.7997 0.5201778      3.123180  
1 1 1 -15 23 10 o 46.677  2.0781 22.710  1.3626  23.958  2.6157  21.353  2.8440  48.148  2.7163 45.206  3.1456 2.942501       4.156125  
1 1 1 -15 23 11 o 17.427  1.1638 3.0763  0.2839  2.9436  0.5180  3.2372  0.6281  17.034  1.5206 17.820  1.7623 -0.7858620     2.327608  
1 1 1 -15 23 12 o 24.955  1.8298 6.5122  0.6447  7.0813  1.3436  5.9872  1.2393  26.003  2.5835 23.907  2.5920 2.096565       3.659657  
1 1 1 -15 23 13 o 12.549  1.3362 1.6612  0.2242  1.1323  0.4245  2.2534  0.4753  10.256  2.1397 14.843  1.6011 -4.586134      2.672442  
1 1 1 -15 23 14 o 38.556  3.7435 19.435  2.0001  19.761  4.4514  19.169  3.6322  37.745  5.8967 39.366  4.6133 -1.621609      7.486908  
1 1 1 -15 23 15 o 8.2264  1.7386 0.7216  0.1989  0.8554  0.5816  0.6521  0.3022  8.7421  2.8750 7.7108  1.9558 1.031267       3.477147  
1 1 1 -15 23 16 o 21.423  2.6122 5.8918  0.7104  5.6644  1.7602  6.0457  1.1911  19.788  4.5414 23.059  2.5827 -3.271011      5.224451  
1 1 1 -15 23 17 o 14.844  2.3935 0.0000  0.0000  ?       ?       2.5525  0.7106  ?       ?      14.844  2.3935 ?              ?         
1 1 1 -15 23 18 o 10.068  2.4181 0.0000  0.0000  ?       ?       1.2829  0.4815  ?       ?      10.068  2.4181 ?              ?         
1 1 1 -15 24 1  o 33.563  1.6567 11.469  0.7728  11.796  1.4114  11.074  1.7081  34.147  2.0667 32.978  2.5898 1.168842       3.313323  
1 1 1 -15 24 2  o 66.946  2.8996 46.923  2.7411  44.588  5.5226  49.223  5.4424  65.193  4.2356 68.699  3.9610 -3.506737      5.799152  
1 1 1 -15 24 3  o 18.712  1.4036 3.5392  0.3712  3.3396  0.7265  3.7477  0.7589  18.172  1.9991 19.253  1.9709 -1.081305      2.807253  
1 1 1 -15 24 4  o 8.4664  1.3123 0.7849  0.1461  0.5064  0.3811  0.9580  0.2369  7.1670  2.3275 9.7658  1.2129 -2.598785      2.624513  
1 1 1 -15 24 5  o 46.690  1.6640 22.329  1.0881  24.579  2.1055  19.921  2.2520  49.212  2.1392 44.168  2.5494 5.043922       3.328003  
1 1 1 -15 24 6  o 41.790  2.0578 18.146  1.1809  19.441  2.1339  16.542  2.6442  43.649  2.4444 39.930  3.3110 3.718357       4.115555  
1 1 1 -15 24 7  o 12.724  1.1305 1.6079  0.2005  1.9634  0.4615  1.3348  0.3545  13.944  1.6549 11.504  1.5406 2.439167       2.260996  
1 1 1 -15 24 8  o 15.748  1.1945 2.5142  0.2656  2.3168  0.5259  2.7155  0.5364  15.117  1.7395 16.379  1.6376 -1.261642      2.389084  
1 1 1 -15 24 9  o 35.424  2.1558 13.114  1.0748  11.980  2.1836  14.213  2.1166  33.826  3.2277 37.023  2.8585 -3.197159      4.311515  
1 1 1 -15 24 10 o 24.017  1.5467 5.9314  0.5244  6.0594  1.0926  5.8132  1.0084  24.246  2.2531 23.789  2.1196 0.4567966      3.093392  
1 1 1 -15 24 11 o 8.3635  1.5975 0.7246  0.1861  0.9265  0.4670  0.5909  0.3094  9.2690  2.4727 7.4581  2.0233 1.810929       3.195002  
1 1 1 -15 24 12 o 32.512  2.1814 11.416  1.0027  11.703  2.0451  11.140  1.9670  32.895  3.1086 32.130  3.0610 0.7646408      4.362734  
1 1 1 -15 24 13 o 14.351  1.6217 2.1391  0.3214  2.4592  0.7616  1.9054  0.5561  15.193  2.5064 13.509  2.0584 1.684011       3.243305  
1 1 1 -15 24 14 o 12.304  1.2565 1.5469  0.2122  1.7885  0.5131  1.3765  0.3618  13.055  1.9653 11.553  1.5660 1.502236       2.512926  
1 1 1 -15 24 15 o 9.1886  1.8032 0.9360  0.2145  0.9946  0.6993  0.9101  0.3094  9.2176  3.1526 9.1596  1.7515 0.5797482E-01  3.606491  
1 1 1 -15 24 16 o 5.5028  1.4049 0.2716  0.1168  0.4430  0.3939  0.1994  0.1660  6.5212  2.3529 4.4843  1.5360 2.036851       2.809883  
1 1 1 -15 24 17 f 5.7547  1.4526 0.3146  0.1339  0.6045  0.3985  0.1679  0.2016  7.1166  2.3800 4.3928  1.6661 2.723728       2.905216  
1 1 1 -15 25 1  o 25.453  1.2582 6.6072  0.4427  7.1042  0.8118  6.0110  0.9737  26.551  1.5287 24.356  1.9989 2.194614       2.516485  
1 1 1 -15 25 2  o 11.165  1.0317 1.2557  0.1628  1.1918  0.3225  1.3209  0.3288  10.877  1.4824 11.454  1.4353 -0.5766497     2.063404  
1 1 1 -15 25 3  o 7.2132  1.3347 0.5459  0.1377  0.5500  0.2744  0.5418  0.2764  7.2383  1.8794 7.1880  1.8956 0.5028725E-01  2.669338  
1 1 1 -15 25 4  o 15.691  1.4041 2.4123  0.3009  1.9400  0.5009  3.1225  0.7534  13.851  1.8082 17.532  2.1485 -3.681252      2.808148  
1 1 1 -15 25 5  o 65.452  3.5007 46.680  3.2078  44.281  6.8090  48.818  6.0653  63.396  5.3702 67.507  4.4923 -4.111225      7.001414  
1 1 1 -15 25 6  f 4.9023  1.1809 0.1546  0.1058  0.4455  0.2594  -0.0458 0.1787  6.5513  1.8807 3.2532  1.4288 3.298153       2.361894  
1 1 1 -15 25 7  o 6.1699  1.1865 0.3960  0.1056  0.4441  0.2302  0.3551  0.1952  6.5047  1.7363 5.8351  1.6176 0.6695671      2.373038  
1 1 1 -15 25 8  o 38.301  2.0092 15.193  1.0867  14.452  2.0868  15.997  2.2675  37.352  2.7935 39.250  2.8886 -1.898582      4.018369  
1 1 1 -15 25 9  o 15.453  1.2936 2.4251  0.2814  2.2082  0.5246  2.6762  0.6072  14.719  1.7819 16.187  1.8756 -1.468134      2.587133  
1 1 1 -15 25 10 o 30.375  2.1150 9.7708  0.9040  10.034  1.9304  9.5387  1.7004  30.666  3.1474 30.083  2.8261 0.5831356      4.230012  
1 1 1 -15 25 11 o 12.933  1.4003 1.7392  0.2454  2.3036  0.5385  1.2667  0.4509  14.983  1.7972 10.882  2.1479 4.100625       2.800632  
1 1 1 -15 25 12 o 18.214  1.4136 3.4118  0.3367  3.5999  0.8815  3.2955  0.5447  18.473  2.3859 17.955  1.5170 0.5175285      2.827278  
1 1 1 -15 25 13 o 27.786  2.3773 8.6623  0.9187  9.2024  2.0775  8.2341  1.6471  28.248  3.6771 27.323  3.0141 0.9253578      4.754583  
1 1 1 -15 25 14 o 10.232  1.6054 1.1628  0.2084  1.0831  0.5846  1.2069  0.3239  9.6671  2.8390 10.797  1.4998 -1.129699      3.210834  
1 1 1 -15 25 15 o 10.881  1.5533 1.3001  0.2216  1.4723  0.5681  1.1899  0.3633  11.181  2.5893 10.581  1.7167 0.5995998      3.106698  
1 1 1 -15 25 16 o 8.1684  1.4545 0.6419  0.1435  1.3808  0.4982  0.3431  0.2015  10.756  2.3794 5.5812  1.6736 5.174459       2.909042  
1 1 1 -15 25 17 o 14.319  2.3616 2.9237  0.4259  3.3792  1.2631  2.6919  0.6426  13.518  4.2182 15.119  2.1250 -1.601664      4.723216  
1 1 1 -15 26 1  o 47.770  2.9216 24.238  1.9727  24.163  4.0128  24.310  3.8802  47.643  4.2113 47.897  4.0506 -0.2533875     5.843185  
1 1 1 -15 26 2  o 9.8901  1.3447 1.0219  0.1812  0.8919  0.3932  1.1330  0.3360  9.1845  2.1722 10.596  1.5856 -1.411286      2.689336  
1 1 1 -15 26 3  o 16.817  1.2370 2.8400  0.2913  2.6066  0.5276  3.1276  0.6502  16.063  1.6422 17.571  1.8502 -1.508316      2.473929  
1 1 1 -15 26 4  o 34.280  2.0296 12.143  0.9782  12.394  2.0977  11.923  1.8328  34.543  3.0364 34.016  2.6940 0.5266418      4.059221  
1 1 1 -15 26 5  o 12.819  1.2197 1.6660  0.2205  1.6731  0.4619  1.6595  0.4217  12.838  1.7992 12.801  1.6473 0.3701496E-01  2.439361  
1 1 1 -15 26 6  o 14.279  1.3120 2.0224  0.2542  2.3740  0.6370  1.7890  0.4229  15.258  2.0874 13.299  1.5901 1.958426       2.624010  
1 1 1 -15 26 7  o 21.621  1.7731 4.8023  0.5400  5.4536  1.1534  4.2290  1.0153  22.994  2.5082 20.249  2.5070 2.745245       3.546255  
1 1 1 -15 26 8  o 18.104  1.5071 3.3610  0.3848  3.1220  0.7277  3.6293  0.8165  17.433  2.0872 18.775  2.1745 -1.341780      3.014117  
1 1 1 -15 26 9  o 24.364  1.5869 6.1233  0.5441  6.4252  1.1687  5.8602  1.0181  24.886  2.3481 23.842  2.1351 1.044680       3.173700  
1 1 1 -15 26 10 o 11.951  1.2492 1.2677  0.1691  2.0719  0.6208  0.9667  0.2324  14.125  2.1976 9.7770  1.1883 4.347601       2.498302  
1 1 1 -15 26 11 o 13.967  1.3205 2.0236  0.2555  1.9295  0.5675  2.1007  0.4647  13.617  2.0838 14.318  1.6226 -0.7015724     2.641031  
1 1 1 -15 26 12 o 10.545  1.1539 1.1240  0.1502  1.3118  0.4254  1.0215  0.2323  11.059  1.9963 10.032  1.1578 1.026377       2.307768  
1 1 1 -15 26 13 o 13.948  1.2061 2.0048  0.2319  2.2306  0.5486  1.8396  0.4018  14.556  1.8844 13.340  1.5058 1.215953       2.412155  
1 1 1 -15 26 14 o 9.2619  1.1466 0.7397  0.1241  1.7195  0.4465  0.3627  0.1718  12.734  1.7530 5.7894  1.4783 6.944933       2.293164  
1 1 1 -15 26 15 o 16.318  1.9228 3.0870  0.3875  3.5122  1.0659  2.8442  0.6088  16.464  3.3535 16.172  1.8823 0.2926006      3.845643  
1 1 1 -15 26 16 o 11.057  1.9291 1.2733  0.2248  2.5938  0.9244  0.8489  0.2971  13.466  3.4235 8.6468  1.7789 4.819643       3.858113  
1 1 1 -15 27 1  o 21.326  1.6899 4.6701  0.5089  4.6891  0.9881  4.6498  1.0492  21.389  2.3099 21.263  2.4673 0.1263084      3.379803  
1 1 1 -15 27 2  o 32.514  2.2733 11.082  1.0450  11.019  2.1149  11.142  2.0655  32.401  3.2637 32.627  3.1653 -0.2258530     4.546551  
1 1 1 -15 27 3  o 25.110  1.8013 6.4958  0.6391  6.7646  1.2742  6.2252  1.2823  25.649  2.4839 24.570  2.6094 1.078703       3.602591  
1 1 1 -15 27 4  o 25.736  1.6889 6.7942  0.6146  6.6234  1.2244  6.9663  1.2339  25.406  2.4097 26.067  2.3669 -0.6610107     3.377710  
1 1 1 -15 27 5  f 18.178  1.5695 3.3861  0.4028  3.3181  0.8275  3.4507  0.7847  17.984  2.3005 18.372  2.1355 -0.3877983     3.138956  
1 1 1 -15 27 6  o 9.5914  1.1860 0.9062  0.1430  1.1482  0.4036  0.7735  0.2214  10.429  2.0067 8.7538  1.2646 1.675301       2.371953  
1 1 1 -15 27 7  o 11.293  1.3689 1.3707  0.2057  0.9483  0.4259  1.7652  0.3978  9.3968  2.2850 13.189  1.5080 -3.791719      2.737780  
1 1 1 -15 27 8  o 8.2053  1.5313 0.6988  0.1820  0.4508  0.3240  1.0168  0.4156  6.6705  2.1438 9.7401  2.1870 -3.069599      3.062511  
1 1 1 -15 27 9  o 5.9205  1.2337 0.3325  0.0966  0.5081  0.3019  0.2499  0.1421  6.9449  2.0405 4.8961  1.3874 2.048826       2.467499  
1 1 1 -15 27 10 o 16.127  1.6371 2.0932  0.2838  5.1759  1.1747  1.1114  0.3741  22.033  2.6657 10.221  1.9013 11.81157       3.274276  
1 1 1 -15 27 11 o 5.1009  1.1411 0.2337  0.0772  0.3994  0.2611  0.1642  0.1096  6.1842  1.9156 4.0176  1.2406 2.166521       2.282214  
1 1 1 -15 27 12 o 5.7866  1.2444 0.3009  0.0922  0.5731  0.3198  0.1906  0.1296  7.2531  2.0900 4.3200  1.3515 2.933141       2.488892  
1 1 1 -15 27 13 o 5.6795  1.1848 0.3052  0.0939  0.5690  0.2763  0.1693  0.1422  7.1812  1.8955 4.1778  1.4219 3.003323       2.369506  
1 1 1 -15 27 14 o 23.489  3.0065 7.8539  0.9646  9.1358  1.9296  6.5724  1.9290  26.398  3.6548 20.580  4.7748 5.817196       6.012969  
1 1 1 -15 27 15 o 7.0065  1.2647 0.5563  0.1229  0.5668  0.2956  0.5489  0.2102  6.9814  2.0087 7.0316  1.5372 -0.5010891E-01 2.529416  
1 1 1 -15 27 16 o 5.9437  1.1294 0.4022  0.0958  0.4435  0.2155  0.3690  0.1726  6.1824  1.6937 5.7050  1.4946 0.4774423      2.258867  
1 1 1 -15 28 1  o 22.285  1.9296 4.0598  0.4797  9.2062  1.8992  2.3206  0.6418  29.522  3.2166 15.048  2.1326 14.47356       3.859288  
1 1 1 -15 28 2  o 14.880  1.3141 2.1998  0.2613  2.5615  0.6765  1.9721  0.4258  15.807  2.1399 13.954  1.5257 1.852882       2.628131  
1 1 1 -15 28 3  o 4.7170  1.0233 0.2111  0.0820  0.0674  0.1771  0.3350  0.1527  3.7888  1.5244 5.6453  1.3656 -1.856583      2.046621  
1 1 1 -15 28 4  o 13.252  1.1431 1.7721  0.2124  1.6191  0.3871  1.9582  0.4708  12.633  1.5322 13.871  1.6969 -1.237546      2.286292  
1 1 1 -15 28 5  o 7.5599  1.2321 0.6003  0.1285  0.7079  0.2828  0.5107  0.2354  8.1754  1.7791 6.9445  1.7051 1.230949       2.464198  
1 1 1 -15 28 6  o 16.581  1.5519 2.8317  0.3629  2.6637  0.6867  3.0200  0.7696  16.075  2.1360 17.088  2.2519 -1.012869      3.103769  
1 1 1 -15 28 7  o 7.7248  1.0771 0.5856  0.1033  0.7563  0.3020  0.4968  0.1569  8.4334  1.8412 7.0162  1.1184 1.417167       2.154228  
1 1 1 -15 28 8  o 12.277  1.1659 1.2298  0.1605  2.6311  0.6274  0.7481  0.2157  15.962  1.9652 8.5919  1.2551 7.369797       2.331772  
1 1 1 -15 28 9  o 6.9397  1.2385 0.4904  0.1110  0.6053  0.3185  0.4290  0.1703  7.5073  2.0600 6.3722  1.3756 1.135017       2.477062  
1 1 1 -15 28 10 o 16.937  3.4835 0.9657  0.1706  11.626  3.7225  0.4538  0.1788  27.332  6.8236 6.5425  1.4066 20.78931       6.967036  
1 1 1 -15 28 11 o 15.510  1.9687 1.3957  0.2144  6.2602  1.6594  0.6738  0.2462  23.082  3.5945 7.9391  1.6070 15.14280       3.937369  
1 1 1 -15 28 12 o 6.3529  1.2694 0.3352  0.0940  0.8309  0.3714  0.1672  0.1259  8.6155  2.1579 4.0904  1.3375 4.525090       2.538812  
1 1 1 -15 28 13 o 9.0823  1.5765 0.6454  0.1337  1.8969  0.6829  0.3407  0.1662  12.561  2.7914 5.6033  1.4663 6.957963       3.153087  
1 1 1 -15 28 14 o 10.295  1.2299 0.8511  0.1258  2.0614  0.5898  0.5230  0.1599  13.482  2.1874 7.1066  1.1251 6.375832       2.459810  
1 1 1 -15 28 15 o 7.0068  1.3882 0.5143  0.1210  0.8417  0.4050  0.3747  0.1726  8.2274  2.3461 5.7863  1.4845 2.441128       2.776326  
1 1 1 -15 29 1  o 27.586  2.1021 8.0544  0.8181  8.1674  1.7106  7.9509  1.5679  27.712  3.0864 27.461  2.8547 0.2509613      4.204175  
1 1 1 -15 29 2  o 9.2785  0.8780 0.7781  0.0987  1.1989  0.3249  0.5945  0.1417  10.869  1.4946 7.6884  0.9218 3.180152       1.755998  
1 1 1 -15 29 3  o 17.922  1.8922 3.3583  0.4715  3.4554  1.0615  3.2807  0.8483  18.070  2.9373 17.774  2.3863 0.2954006      3.784469  
1 1 1 -15 29 4  o 16.633  1.9344 3.0053  0.4270  2.5312  0.9439  3.3970  0.7798  15.124  3.2169 18.142  2.1491 -3.018324      3.868753  
1 1 1 -15 29 5  o 12.945  1.4984 0.8109  0.1343  4.4460  1.0865  0.2983  0.1532  20.562  2.6421 5.3278  1.4142 15.23400       2.996712  
1 1 1 -15 29 6  o 5.7037  1.0864 0.2043  0.0506  0.7163  0.3204  0.1083  0.0601  8.1750  1.9784 3.2324  0.8983 4.942582       2.172827  
1 1 1 -15 29 7  o 14.797  1.5409 0.8111  0.1132  6.1780  1.3737  0.3291  0.1234  23.989  2.8632 5.6053  1.1400 18.38391       3.081810  
1 1 1 -15 29 8  o 4.0968  1.0536 0.1271  0.0585  0.2134  0.2381  0.0989  0.0776  4.9980  1.8268 3.1955  1.0502 1.802565       2.107186  
1 1 1 -15 29 9  o 10.387  1.2509 0.4734  0.0834  3.0038  0.7523  0.1577  0.0939  16.870  2.2297 3.9041  1.1347 12.96562       2.501773  
1 1 1 -15 29 10 f 11.959  1.5165 0.4036  0.0911  4.9775  1.1936  0.0254  0.0987  21.184  2.8172 2.7337  1.1237 18.45050       3.032991  
1 1 1 -15 29 11 o 9.2087  1.2643 0.4013  0.0781  2.3454  0.6679  0.1440  0.0884  14.688  2.2737 3.7293  1.1064 10.95886       2.528592  
1 1 1 -15 29 12 o 6.2611  1.3347 0.3516  0.1008  0.7302  0.3831  0.2163  0.1368  7.9840  2.2833 4.5381  1.3829 3.445921       2.669398  
1 1 1 -15 29 13 o 6.7228  1.5182 0.4799  0.1449  0.6138  0.4473  0.4158  0.2142  7.3232  2.5202 6.1224  1.6937 1.200757       3.036435  
1 1 1 -15 29 14 o 5.3328  1.2689 0.2555  0.0884  0.5394  0.3336  0.1532  0.1202  6.7746  2.1754 3.8910  1.3070 2.883625       2.537847  
1 1 1 -15 30 1  o 22.558  2.0219 5.3965  0.6331  5.2154  1.1310  5.6267  1.4378  22.275  2.5388 22.840  3.1475 -0.5653706     4.043824  
1 1 1 -15 30 2  o 9.1840  1.8091 0.8695  0.2738  1.4735  0.5467  0.2635  0.5485  11.672  2.4228 6.6957  2.6873 4.976590       3.618249  
1 1 1 -15 30 3  o 13.351  2.3183 2.0272  0.4397  2.4096  0.8337  1.6006  0.9302  14.801  2.9205 11.901  3.6012 2.899958       4.636617  
1 1 1 -15 30 4  o 22.665  2.9516 5.9686  0.9138  5.9972  1.6881  5.9349  1.9922  23.207  3.6371 22.124  4.6497 1.082796       5.903186  
1 1 1 -15 30 5  f 5.3819  0.7983 0.2234  0.0355  0.4704  0.1960  0.1687  0.0434  6.6620  1.5064 4.1018  0.5292 2.560175       1.596674  
1 1 1 -15 30 6  f 11.767  1.5369 0.1569  0.0335  5.1098  1.2989  0.0256  0.0344  21.684  2.9951 1.8487  0.6916 19.83573       3.073891  
1 1 1 -15 30 7  o 9.3530  1.2356 0.2157  0.0526  2.9180  0.7698  0.0176  0.0564  16.601  2.3186 2.1051  0.8550 14.49575       2.471189  
1 1 1 -15 30 8  o 6.6952  0.9508 0.1992  0.0429  1.2019  0.3691  0.0671  0.0486  10.785  1.7111 2.6056  0.8296 8.179203       1.901659  
1 1 1 -15 30 9  o 6.0830  1.0484 0.2824  0.0690  0.8106  0.2954  0.1213  0.0901  8.6680  1.7653 3.4980  1.1313 5.170006       2.096704  
1 1 1 -15 30 10 o 12.627  1.6072 0.4695  0.0948  5.6666  1.3248  0.0688  0.1021  22.160  2.9892 3.0937  1.1821 19.06630       3.214428  
1 1 1 -15 30 11 o 5.0159  1.1153 0.2236  0.0689  0.4151  0.2620  0.1553  0.0935  6.1771  1.9197 3.8546  1.1361 2.322520       2.230686  
1 1 1 -15 30 12 o 5.3474  0.9965 0.1660  0.0534  0.7850  0.2872  0.0246  0.0656  8.4023  1.7652 2.2926  0.9255 6.109664       1.993082  
1 1 1 -15 30 13 o 5.6925  1.2232 0.3014  0.0837  0.5925  0.3198  0.1982  0.1134  7.0930  2.1046 4.2920  1.2471 2.800981       2.446383  
1 1 1 -15 31 1  o 15.850  1.9723 2.7288  0.4104  2.6961  0.6970  2.7756  0.9980  16.065  2.1693 15.636  3.2946 0.4289522      3.944621  
1 1 1 -15 31 2  o 10.544  2.0116 1.2284  0.2957  1.2508  0.4816  1.1927  0.7660  10.724  2.3114 10.363  3.2930 0.3611660      4.023267  
1 1 1 -15 31 3  o 24.497  3.2695 7.3293  1.1048  7.5533  2.1254  7.0869  2.3010  25.390  4.1855 23.605  5.0240 1.784605       6.538998  
1 1 1 -15 31 4  o 10.474  1.5938 1.2387  0.2758  2.2248  0.4976  0.0128  0.6186  14.699  1.6927 6.2483  2.7010 8.450485       3.187567  
1 1 1 -15 31 5  o 27.674  4.2932 10.906  1.6330  10.265  3.1501  11.596  3.3907  26.891  6.0098 28.457  6.1327 -1.566347      8.586484  
1 1 1 -15 31 6  o 6.8867  1.6024 0.4112  0.1867  0.1000  0.3124  0.8737  0.4642  4.8745  2.0008 8.8988  2.5036 -4.024318      3.204860  
1 1 1 -15 31 7  o 7.8617  1.4253 0.0766  0.0188  2.2773  0.7673  0.0212  0.0193  14.197  2.8021 1.5261  0.5238 12.67121       2.850647  
1 1 1 -15 31 8  o 6.0013  1.2759 0.2541  0.0494  0.5893  0.4320  0.2108  0.0558  7.4245  2.4780 4.5781  0.6092 2.846405       2.551754  
1 1 1 -15 31 9  o 3.8615  1.0520 0.0614  0.0325  0.3581  0.2763  0.0219  0.0368  5.8915  1.9817 1.8315  0.7072 4.060093       2.104047  
1 1 1 -15 31 10 o 10.420  3.1468 0.2156  0.0649  7.0761  2.7222  0.0480  0.0665  18.305  6.2202 2.5354  0.9581 15.76929       6.293523  
1 1 1 -15 31 11 o 3.3930  1.1027 0.0109  0.0520  0.0562  0.3419  0.0027  0.0614  4.7468  2.0287 2.0392  0.8651 2.707636       2.205445  
1 1 1 -15 31 12 o 15.050  3.9329 5.7036  1.0997  5.0352  2.0032  6.5170  2.4381  14.705  5.3061 15.395  5.8067 -0.6895952     7.865886  
1 1 1 -15 31 13 o 7.4148  2.0022 0.6983  0.2979  0.8158  0.4730  0.4985  0.8046  7.8381  2.5928 6.9915  3.0517 0.8466520      4.004431  
1 1 1 -15 32 1  o 19.272  3.1406 4.6525  0.8402  4.1253  1.6351  5.2097  1.7284  18.024  4.5361 20.519  4.3447 -2.494810      6.281113  
1 1 1 -15 32 2  o 25.633  4.1401 9.2618  1.4708  10.338  3.0022  8.2285  2.8834  27.440  5.6637 23.826  6.0402 3.614262       8.280210  
1 1 1 -15 32 3  o 12.978  2.5870 2.0237  0.5039  2.3728  0.8184  1.4644  1.3112  14.515  2.9217 11.441  4.2701 3.074448       5.173937  
1 1 1 -15 32 4  o 17.922  2.9393 3.9924  0.7312  4.2242  1.4218  3.7469  1.5055  18.663  3.9324 17.181  4.3699 1.482634       5.878699  
1 1 1 -15 32 5  o 24.185  4.5924 9.6733  1.6172  10.041  2.9312  9.2205  3.6076  26.157  5.7586 22.213  7.1554 3.943810       9.184887  
1 1 1 -15 32 6  o 13.890  1.8031 2.1925  0.3387  2.7947  0.6665  1.5704  0.6886  16.207  2.0563 11.573  2.9626 4.634075       3.606266  
1 1 1 -15 32 7  o 17.890  2.9506 4.2259  0.7313  3.9629  1.3828  4.5211  1.5521  17.422  4.0433 18.358  4.2984 -0.9364681     5.901231  
1 1 1 -15 32 8  o 8.2350  2.1029 0.7439  0.3152  0.8431  0.5534  0.6125  0.7325  8.5212  2.8045 7.9488  3.1343 0.5724492      4.205836  
1 1 1 -15 32 9  o 9.0216  1.7525 0.9586  0.2343  0.7442  0.4624  1.1788  0.4749  7.9941  2.5603 10.049  2.3937 -2.055058      3.504957  
1 1 1 -15 32 10 o 5.3366  1.5669 0.1655  0.1754  0.0952  0.2719  0.2933  0.4942  4.4801  1.8560 6.1931  2.5250 -1.712916      3.133712  
1 1 1 -15 32 11 f 6.2950  1.7968 0.3613  0.2274  0.3251  0.3515  0.4277  0.6439  5.7539  2.1947 6.8362  2.8456 -1.082220      3.593653  
1 1 1 -15 32 12 o 5.3949  1.6213 0.2011  0.1908  0.1442  0.2883  0.3123  0.5645  4.6507  1.9177 6.1391  2.6148 -1.488356      3.242647  
1 1 1 -15 33 1  o 13.508  2.5969 2.2452  0.5349  3.3545  1.1599  1.2958  0.9926  16.548  3.6048 10.468  3.7391 6.079594       5.193842  
1 1 1 -15 33 2  o 13.521  2.3457 2.2034  0.4509  2.7705  0.9326  1.6725  0.8732  15.342  3.1476 11.699  3.4789 3.642612       4.691483  
1 1 1 -15 33 3  o 22.433  5.5773 11.886  2.2118  12.453  4.3209  11.291  4.5314  23.597  7.8366 21.270  7.9381 2.326807       11.15462  
1 1 1 -15 33 4  o 17.345  3.0062 3.9809  0.7150  3.9169  1.2191  4.0716  1.7288  17.910  3.5292 16.780  4.8675 1.129362       6.012331  
1 1 1 -15 33 5  o 9.0418  1.9485 0.9326  0.2629  0.9735  0.4135  0.8612  0.7220  9.2904  2.2466 8.7932  3.1842 0.4971418      3.897007  
1 1 1 -15 33 6  o 6.5789  1.7864 0.3659  0.2343  0.4911  0.3830  0.1686  0.6035  6.7977  2.3328 6.3602  2.7061 0.4374814      3.572811  
1 1 1 -15 33 7  o 6.6912  1.8255 0.4016  0.2130  0.3472  0.3116  0.5192  0.6737  5.8893  2.0959 7.4930  2.9896 -1.603642      3.651057  
1 1 1 -15 33 8  o 7.9352  1.9812 0.6687  0.2414  0.4561  0.3554  1.1189  0.7525  6.5023  2.2457 9.3682  3.2645 -2.865884      3.962343  
1 1 1 -15 33 9  o 7.6671  1.7590 0.6967  0.2172  0.5903  0.4033  0.8208  0.4705  7.1337  2.3941 8.2004  2.5776 -1.066708      3.517953  
1 1 1 -15 33 10 o 9.0515  2.1872 1.1103  0.3576  1.3951  0.6294  0.7357  0.8279  10.220  2.9279 7.8826  3.2500 2.337690       4.374331  
1 1 1 -15 33 11 o 6.4431  1.8738 0.4351  0.2712  0.4434  0.4749  0.4240  0.6324  6.3370  2.5157 6.5492  2.7777 -0.2122140     3.747639  
1 1 1 -15 34 1  o 6.9443  1.8899 0.4396  0.2492  0.4379  0.3994  0.4424  0.6629  6.5856  2.3700 7.3031  2.9446 -0.7174907     3.779873  
1 1 1 -15 34 2  o 6.4318  1.6957 0.3792  0.2030  0.4509  0.3265  0.2616  0.5363  6.4921  2.1543 6.3715  2.6194 0.1205497      3.391484  
1 1 1 -15 34 3  o 15.946  2.6053 3.4137  0.5590  3.7850  0.8926  2.7913  1.4960  18.394  2.4263 13.497  4.6111 4.896788       5.210518  
1 1 1 -15 34 4  o 10.982  2.1641 1.4577  0.3214  1.4144  0.4809  1.5449  0.9686  11.175  2.2307 10.789  3.7092 0.3860559      4.328285  
1 1 1 -15 34 5  o 8.4952  2.2886 0.7999  0.3825  0.9152  0.6516  0.6359  0.9261  8.7335  3.0384 8.2569  3.4233 0.4766388      4.577218  
1 1 1 -15 34 6  o 11.043  2.2157 1.5878  0.3982  2.1966  0.7342  0.8665  0.8700  13.427  2.8235 8.6591  3.4154 4.767492       4.431330  
1 1 1 -15 34 7  o 5.9887  1.7049 0.2502  0.1851  0.0707  0.2675  0.6534  0.6009  4.3461  1.8230 7.6313  2.8815 -3.285156      3.409703  
1 1 1 -15 34 8  o 10.112  2.4287 1.4452  0.3976  1.1474  0.6600  1.8964  1.0000  9.2167  3.0628 11.007  3.7701 -1.790584      4.857401  
1 1 1 -15 34 9  o 7.4802  1.8937 0.6250  0.2237  0.3635  0.3331  1.1598  0.6814  5.8553  2.1587 9.1050  3.1120 -3.249705      3.787409  
1 1 1 -15 35 1  o 7.5827  1.9516 0.6281  0.2719  0.7219  0.4585  0.4913  0.6682  7.8547  2.5527 7.3106  2.9527 0.5440950      3.903200  
1 1 1 -15 35 2  f 4.9150  1.5063 0.0263  0.1778  0.1497  0.2601  -0.2399 0.5617  4.6677  1.8592 5.1622  2.3704 -0.4944491     3.012574  
1 1 1 -15 35 3  o 8.0086  1.9885 0.6771  0.2923  1.2528  0.6631  0.2231  0.5229  9.9150  3.0487 6.1021  2.5537 3.812955       3.976969  
1 1 1 -15 35 4  f 17.284  3.9010 5.8856  1.0738  6.1421  2.2669  5.6549  2.0400  17.262  5.6762 17.306  5.3529 -0.4421997E-01 7.802085  
1 1 1 -15 35 5  f 7.0462  1.8806 0.5243  0.2379  0.4968  0.3654  0.5754  0.6816  6.6500  2.2790 7.4425  2.9920 -0.7925334     3.761130  
1 1 1 -15 35 6  o 5.3086  1.6104 0.0960  0.2054  0.2293  0.3052  -0.1786 0.6283  5.1770  2.0284 5.4403  2.5018 -0.2632542     3.220764  
1 1 1 -15 35 7  o 9.3058  1.9446 1.1364  0.2783  1.2572  0.4701  0.9610  0.6823  10.151  2.3587 8.4608  3.0924 1.689987       3.889242  
1 1 1 -15 35 8  f 6.3459  1.5465 0.4436  0.1842  0.6991  0.3499  0.1597  0.3890  7.5325  2.1913 5.1594  2.1829 2.373001       3.093021  
1 1 1 -15 36 1  o 9.1657  1.7045 1.0361  0.2305  1.3392  0.4661  0.7396  0.4559  10.585  2.2673 7.7462  2.5457 2.838974       3.408980  
1 1 1 -15 36 2  f 12.726  2.9372 2.7527  0.6119  2.5280  1.2368  2.9727  1.2112  12.057  4.1868 13.394  4.1207 -1.336979      5.874456  
1 1 1 -15 36 3  o 9.2796  2.2614 1.1486  0.3630  1.7844  0.8404  0.6653  0.6389  11.043  3.4396 7.5163  2.9369 3.526721       4.522881  
1 1 1 -15 36 4  o 11.959  3.8245 4.8686  1.4360  5.0799  2.5305  4.5914  3.3201  12.783  5.4932 11.135  5.3230 1.647998       7.649098  
1 1 1 -15 36 5  o 6.0522  1.6586 0.3576  0.1868  0.2380  0.2943  0.5651  0.5110  5.1381  1.9963 6.9664  2.6493 -1.828214      3.317207  
1 1 1 -15 36 6  o 5.6043  1.5820 0.2713  0.1957  0.4385  0.3769  0.0906  0.4072  6.1977  2.2939 5.0109  2.1791 1.186813       3.163914  
1 1 1 -15 37 1  o 9.4919  2.1442 1.3374  0.3379  1.5167  0.5950  1.1016  0.7822  10.518  2.7844 8.4660  3.2615 2.051768       4.288371  
1 1 1 -15 37 2  o 6.5526  1.9405 0.4096  0.2665  0.9315  0.7732  0.1351  0.4066  7.9872  3.1968 5.1181  2.2007 2.869104       3.881053  
1 1 1 -14 0  1  o 7.7638  2.0756 0.8149  0.2122  0.7728  0.4034  0.8615  0.4477  7.5496  2.8597 7.9780  3.0092 0.000000       0.000000  
1 1 1 -14 0  2  o 34.315  2.0941 12.228  0.9793  10.299  2.0563  13.982  1.8699  31.529  3.3268 37.100  2.5443 -0.000000      0.000000  
1 1 1 -14 0  3  f 71.703  2.4249 51.954  2.4281  51.618  5.2135  52.247  4.5449  71.433  3.6697 71.974  3.1706 0.000000       0.000000  
1 1 1 -14 0  4  o 130.441 2.7749 170.051 5.0033  160.837 8.8134  182.150 11.573  126.467 3.4903 134.415 4.3148 -0.000000      0.000000  
1 1 1 -14 0  5  o 156.278 8.7040 261.575 12.370  265.011 16.542  251.387 49.045  161.975 5.1176 150.582 16.639 -0.000000      0.000000  
1 1 1 -14 0  6  o 8.9128  2.0849 1.0347  0.2509  0.6486  0.4814  1.4551  0.5242  6.6238  3.1769 11.202  2.7008 -0.000000      0.000000  
1 1 1 -14 0  7  o 113.199 2.9499 123.460 3.8752  146.207 12.630  113.390 5.5906  120.112 5.2794 106.285 2.6336 0.000000       0.000000  
1 1 1 -14 0  8  o 65.332  2.0886 43.147  1.9143  46.686  3.7958  39.546  3.8618  68.086  2.7977 62.577  3.1019 -0.000000      0.000000  
1 1 1 -14 0  9  o 87.816  2.5215 78.583  2.9320  81.887  4.9564  73.798  7.1786  90.264  2.7512 85.367  4.2266 -0.000000      0.000000  
1 1 1 -14 0  10 o 42.762  3.3508 19.447  1.5890  17.377  4.7433  20.490  2.3894  40.543  6.1443 44.981  2.6757 0.000000       0.000000  
1 1 1 -14 0  11 o 202.642 3.5303 415.185 10.094  401.741 20.391  428.365 19.991  199.331 5.1224 205.954 4.8592 -0.000000      0.000000  
1 1 1 -14 0  12 o 9.5815  2.2858 1.0657  0.3407  0.1937  0.5690  2.3675  0.8494  4.8803  3.0205 14.283  3.4316 -0.000000      0.000000  
1 1 1 -14 0  13 o 121.907 4.2946 152.034 7.3526  155.305 15.304  149.010 14.151  123.093 6.2508 120.721 5.8909 -0.000000      0.000000  
1 1 1 -14 0  14 o 9.7559  2.7645 1.3363  0.3782  1.5102  0.7075  1.1365  0.8124  10.765  3.6709 8.7471  4.1345 -0.000000      0.000000  
1 1 1 -14 0  15 o 9.4886  2.9326 1.3048  0.4057  1.3505  0.8559  1.2636  0.7712  9.6201  4.2557 9.3570  4.0359 0.000000       0.000000  
1 1 1 -14 0  16 o 5.4869  3.1480 0.3992  0.5400  0.3992  0.5400  0.3992  0.5400  5.4869  3.1480 5.4869  3.1480 0.000000       0.000000  
1 1 1 -14 0  17 o 27.191  3.5436 7.6777  1.9246  7.6777  1.9246  7.6777  1.9246  27.191  3.5436 27.191  3.5436 0.000000       0.000000  
1 1 1 -14 0  18 o 4.4390  2.7065 0.1969  0.4433  0.1969  0.4433  0.1969  0.4433  4.4390  2.7065 4.4390  2.7065 0.000000       0.000000  
1 1 1 -14 0  19 o 36.188  2.6937 13.622  1.9281  13.622  1.9281  13.622  1.9281  36.188  2.6937 36.188  2.6937 0.000000       0.000000  
1 1 1 -14 0  20 o 44.718  6.0648 24.278  5.2693  24.278  5.2693  24.278  5.2693  44.718  6.0648 44.718  6.0648 0.000000       0.000000  
1 1 1 -14 0  21 o 14.174  3.7462 2.5249  0.9153  2.5249  0.9153  2.5249  0.9153  14.174  3.7462 14.174  3.7462 -0.000000      0.000000  
1 1 1 -14 0  22 o 22.721  3.8079 6.2020  1.6014  6.2020  1.6014  6.2020  1.6014  22.721  3.8079 22.721  3.8079 -0.000000      0.000000  
1 1 1 -14 0  23 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -14 1  1  o 84.429  2.3054 72.020  2.7336  65.940  5.6542  77.711  5.2921  80.927  3.4934 87.931  3.0092 -7.003883      4.610760  
1 1 1 -14 1  2  o 123.801 2.1260 154.252 3.7094  149.308 7.6982  158.850 7.1588  121.852 3.1588 125.751 2.8464 -3.899002      4.252097  
1 1 1 -14 1  3  o 43.856  1.2191 19.249  0.7550  18.771  1.4541  19.766  1.5705  43.292  1.6794 44.420  1.7677 -1.128162      2.438277  
1 1 1 -14 1  4  o 65.522  1.7460 43.117  1.6142  41.841  3.3205  44.325  3.1412  64.568  2.5713 66.475  2.3627 -1.907227      3.491986  
1 1 1 -14 1  5  o 42.414  1.2373 18.020  0.7421  18.414  1.4907  17.629  1.4776  42.876  1.7383 41.952  1.7611 0.9241714      2.474535  
1 1 1 -14 1  6  o 17.222  1.4844 2.9789  0.3603  3.1098  0.6996  2.8399  0.7428  17.615  1.9858 16.829  2.2068 0.7862873      2.968771  
1 1 1 -14 1  7  o 102.980 2.2758 105.435 2.7687  110.273 8.5259  103.108 4.1002  104.531 4.0782 101.428 2.0212 3.103523       4.551579  
1 1 1 -14 1  8  o 34.005  1.4550 11.533  0.6937  10.872  1.2698  12.330  1.5292  32.940  1.9275 35.069  2.1802 -2.128971      2.910080  
1 1 1 -14 1  9  o 45.215  1.3229 20.435  0.8436  19.262  1.5964  21.750  1.7888  43.844  1.8205 46.585  1.9200 -2.740669      2.645831  
1 1 1 -14 1  10 o 102.555 2.3888 105.898 3.4640  105.939 6.9969  105.858 6.8606  102.568 3.4109 102.543 3.3453 0.2528381E-01  4.777524  
1 1 1 -14 1  11 o 183.166 3.2953 335.805 7.8076  360.908 21.037  320.990 12.416  187.925 5.5971 178.407 3.4796 9.517792       6.590507  
1 1 1 -14 1  12 o 104.396 2.3921 109.771 3.4647  108.110 6.1998  111.875 7.8535  103.606 2.9920 105.187 3.7331 -1.581131      4.784193  
1 1 1 -14 1  13 o 27.687  1.3382 7.6807  0.5233  8.0928  1.0880  7.2987  1.0084  28.401  1.9154 26.974  1.8692 1.427261       2.676304  
1 1 1 -14 1  14 o 72.973  1.7740 53.583  1.8262  50.847  3.4679  56.627  3.8577  71.025  2.4413 74.920  2.5746 -3.895470      3.548011  
1 1 1 -14 1  15 o 8.4749  1.8841 0.6811  0.2698  1.0396  0.5129  0.2832  0.5692  9.9478  2.5629 7.0021  2.7624 2.945729       3.768209  
1 1 1 -14 1  16 o 44.094  2.9091 0.0000  0.0000  ?       ?       19.839  2.5655  ?       ?      44.094  2.9091 ?              ?         
1 1 1 -14 1  17 o 11.974  2.0729 1.5081  0.3378  1.6937  0.8208  1.3783  0.5741  12.555  3.2459 11.392  2.5792 1.162847       4.145846  
1 1 1 -14 1  18 o 30.543  2.0554 9.8439  0.8025  9.0228  2.0818  10.359  1.3059  29.204  3.5642 31.882  2.0481 -2.677694      4.110711  
1 1 1 -14 1  19 o 10.105  1.8812 1.1178  0.2858  1.4870  0.5190  0.6654  0.6361  11.810  2.2786 8.3996  2.9940 3.410176       3.762473  
1 1 1 -14 1  20 o 7.9079  2.3038 0.3380  0.4087  0.3362  0.9471  0.3394  0.7190  8.2821  3.4496 7.5337  3.0546 0.7483783      4.607635  
1 1 1 -14 1  21 o 8.0987  2.1646 0.6021  0.3357  0.3965  0.5983  0.8649  0.7648  7.1566  2.8293 9.0409  3.2768 -1.884330      4.329277  
1 1 1 -14 1  22 o 15.353  2.5952 3.1133  0.5446  3.1537  1.2969  3.0841  0.9389  14.813  4.1901 15.892  3.0633 -1.078619      5.190446  
1 1 1 -14 1  23 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -14 2  1  o 48.979  1.9231 23.209  0.9736  26.115  3.6433  22.149  1.3286  50.920  3.5774 47.037  1.4123 3.883724       3.846138  
1 1 1 -14 2  2  o 21.528  1.8028 4.6403  0.5202  4.7094  1.2878  4.5936  0.8726  21.648  2.9745 21.408  2.0380 0.2399616      3.605690  
1 1 1 -14 2  3  o 39.864  1.5627 15.942  0.8799  14.859  1.7426  17.047  1.7774  38.493  2.2635 41.235  2.1552 -2.742599      3.125462  
1 1 1 -14 2  4  o 25.218  1.7254 6.2347  0.5737  7.0675  1.5180  5.7287  0.9224  26.525  2.8615 23.910  1.9288 2.614985       3.450804  
1 1 1 -14 2  5  o 48.980  1.8472 23.590  1.1104  25.714  3.2788  22.503  1.6789  50.564  3.2422 47.396  1.7712 3.167259       3.694457  
1 1 1 -14 2  6  o 91.885  1.9862 83.781  2.0186  87.408  6.7851  82.245  2.8735  93.145  3.6422 90.625  1.5854 2.519753       3.972308  
1 1 1 -14 2  7  o 131.032 2.1760 172.506 4.0270  169.838 7.7885  175.363 8.3382  130.001 2.9956 132.063 3.1569 -2.061798      4.351935  
1 1 1 -14 2  8  o 85.287  1.8901 72.800  2.2577  75.675  4.9681  70.405  4.1383  86.803  2.8617 83.772  2.4700 3.030624       3.780260  
1 1 1 -14 2  9  o 79.208  1.8832 62.839  2.0981  65.851  4.5230  60.232  3.9136  80.957  2.7935 77.460  2.5262 3.497398       3.766335  
1 1 1 -14 2  10 o 97.129  2.2579 95.102  3.0714  97.315  5.7333  92.549  6.6153  98.398  2.9133 95.860  3.4505 2.537460       4.515887  
1 1 1 -14 2  11 o 121.987 2.8570 150.186 4.8491  147.263 8.7354  153.833 10.900  120.794 3.6158 123.179 4.4243 -2.384918      5.713902  
1 1 1 -14 2  12 o 99.691  2.3075 100.197 3.2446  101.057 6.7924  99.410  6.2117  100.067 3.3939 99.316  3.1272 0.7502060      4.615031  
1 1 1 -14 2  13 o 54.659  1.3526 30.016  1.0388  29.350  2.2055  30.609  1.9638  54.072  2.0394 55.245  1.7773 -1.173244      2.705139  
1 1 1 -14 2  14 o 46.515  1.5170 21.770  0.9979  21.608  1.9803  21.934  2.0114  46.342  2.1366 46.689  2.1541 -0.3464432     3.033996  
1 1 1 -14 2  15 o 20.874  1.6524 4.2062  0.4672  2.8336  0.7713  6.3154  1.1852  16.749  2.3025 24.998  2.3706 -8.248325      3.304712  
1 1 1 -14 2  16 o 30.835  1.6968 9.4915  0.6958  10.404  1.7904  8.9118  1.1380  31.949  2.8019 29.720  1.9145 2.229498       3.393551  
1 1 1 -14 2  17 o 29.266  2.0912 8.8650  0.8222  8.5702  1.9844  9.0736  1.4039  28.692  3.4581 29.840  2.3523 -1.148350      4.182339  
1 1 1 -14 2  18 o 14.431  2.0230 2.3212  0.3271  1.8440  1.0302  2.5432  0.4793  12.996  3.7534 15.866  1.5104 -2.869236      4.045912  
1 1 1 -14 2  19 o 14.540  2.0084 2.3297  0.3972  1.6747  0.8385  2.9193  0.7547  12.277  3.3306 16.804  2.2455 -4.527470      4.016866  
1 1 1 -14 2  20 o 27.660  2.0545 8.1942  0.7977  9.1788  1.7596  7.3778  1.4591  29.085  3.0250 26.236  2.7808 2.849112       4.108949  
1 1 1 -14 2  21 o 18.663  2.1844 3.9339  0.5143  4.1768  1.3460  3.7837  0.8323  18.501  3.7683 18.824  2.2107 -0.3229046     4.368868  
1 1 1 -14 2  22 o 10.726  2.2938 1.4637  0.3763  1.4468  0.8241  1.4778  0.6924  10.564  3.4217 10.887  3.0558 -0.3234797     4.587593  
1 1 1 -14 2  23 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -14 3  1  o 49.310  1.4083 23.888  0.9624  20.136  1.6678  29.005  2.2753  44.830  1.8601 53.790  2.1150 -8.959347      2.816590  
1 1 1 -14 3  2  o 86.076  4.9111 77.672  4.3239  72.369  15.331  79.754  6.0224  83.129  9.2214 89.023  3.3825 -5.893799      9.822239  
1 1 1 -14 3  3  o 68.419  2.1817 47.125  2.0633  46.499  4.6836  47.617  3.6880  67.969  3.4454 68.870  2.6775 -0.9009247     4.363474  
1 1 1 -14 3  4  o 85.543  2.8683 73.509  3.3289  75.802  8.0532  71.893  5.6745  86.556  4.6521 84.531  3.3565 2.024918       5.736521  
1 1 1 -14 3  5  o 63.643  3.6999 40.418  2.4874  42.774  8.8684  39.500  3.4571  64.568  6.8675 62.718  2.7561 1.850300       7.399897  
1 1 1 -14 3  6  o 51.878  1.4591 27.278  1.0408  24.629  2.3214  29.432  1.8867  49.551  2.3425 54.205  1.7404 -4.654022      2.918247  
1 1 1 -14 3  7  o 191.818 2.7011 370.808 7.1171  371.340 16.528  370.405 12.500  191.732 4.3101 191.904 3.2567 -0.1723175     5.402198  
1 1 1 -14 3  8  o 208.578 3.1858 440.909 9.2029  429.906 20.663  449.744 16.593  205.956 5.0165 211.199 3.9282 -5.243103      6.371500  
1 1 1 -14 3  9  o 29.812  1.8788 9.0328  0.7589  8.2699  1.7682  9.6064  1.3295  28.674  3.0833 30.950  2.1478 -2.276396      3.757627  
1 1 1 -14 3  10 f 110.318 3.5698 122.474 5.1054  128.198 13.590  119.029 8.1776  111.996 6.0670 108.640 3.7636 3.355568       7.139571  
1 1 1 -14 3  11 o 106.478 3.0720 112.962 4.0578  121.749 11.723  108.311 6.2060  109.216 5.3668 103.740 2.9911 5.476730       6.144024  
1 1 1 -14 3  12 o 64.980  2.0665 42.418  1.8272  43.113  4.3701  41.920  3.1402  65.368  3.3427 64.593  2.4308 0.7756424      4.133046  
1 1 1 -14 3  13 o 65.626  1.4029 43.217  1.3013  42.530  2.5434  43.937  2.6648  65.096  1.9535 66.156  2.0140 -1.059967      2.805820  
1 1 1 -14 3  14 o 76.860  1.6324 59.831  1.7434  56.286  3.8212  62.805  3.2063  74.692  2.5580 79.028  2.0286 -4.336090      3.264713  
1 1 1 -14 3  15 o 22.133  2.7940 4.9732  1.2368  4.9732  1.2368  ?       ?       22.133  2.7940 ?       ?      ?              ?         
1 1 1 -14 3  16 o 25.165  1.6490 6.2813  0.5564  7.1741  1.4236  5.7085  0.9134  26.546  2.6814 23.783  1.9204 2.763651       3.298100  
1 1 1 -14 3  17 o 14.512  2.4013 2.2258  0.4744  2.7314  1.1242  1.8567  0.8208  15.877  3.6195 13.147  3.1567 2.730245       4.802694  
1 1 1 -14 3  18 o 19.285  2.1510 3.9643  0.5603  2.9926  1.0977  4.9773  1.1445  16.594  3.4245 21.977  2.6039 -5.382748      4.302024  
1 1 1 -14 3  19 o 35.893  2.2781 13.891  1.1403  15.822  2.2258  11.863  2.3382  38.710  2.8750 33.075  3.5346 5.634777       4.556212  
1 1 1 -14 3  20 o 10.311  2.3523 1.1526  0.4055  0.7511  0.9248  1.4662  0.7223  9.2183  3.5475 11.403  3.0902 -2.184481      4.704658  
1 1 1 -14 3  21 o 12.267  2.1418 1.6984  0.3582  1.2893  0.5994  2.3062  0.8904  10.586  2.7911 13.947  3.2494 -3.360772      4.283503  
1 1 1 -14 3  22 o 27.953  4.5507 16.298  1.8085  15.537  4.7554  16.765  2.9184  21.176  8.0736 34.730  4.2015 -13.55423      9.101411  
1 1 1 -14 3  23 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -14 4  1  o 25.586  1.4488 6.5332  0.5214  6.0936  0.9679  7.0465  1.1304  24.659  1.9625 26.512  2.1318 -1.853054      2.897610  
1 1 1 -14 4  2  o 67.037  1.7538 44.886  1.6531  41.799  3.0613  48.511  3.5938  64.552  2.3712 69.522  2.5846 -4.970238      3.507545  
1 1 1 -14 4  3  o 58.093  1.5035 33.586  1.2134  31.654  2.1522  36.083  2.7815  56.205  1.9146 59.981  2.3186 -3.775917      3.006944  
1 1 1 -14 4  4  o 37.811  1.2232 14.203  0.6484  15.961  1.4422  12.768  1.1781  39.915  1.8066 35.706  1.6497 4.209415       2.446499  
1 1 1 -14 4  5  o 63.748  1.6121 40.749  1.4481  40.614  2.7574  40.898  3.0496  63.646  2.1662 63.850  2.3881 -0.2037315     3.224220  
1 1 1 -14 4  6  o 160.456 3.2461 260.900 7.3494  280.210 14.673  241.520 14.725  166.488 4.4065 154.424 4.7678 12.06320       6.492238  
1 1 1 -14 4  7  o 59.457  1.5737 35.538  1.3149  37.033  2.5099  33.894  2.7619  60.785  2.0646 58.130  2.3756 2.655159       3.147375  
1 1 1 -14 4  8  o 58.976  2.4583 35.017  1.8097  34.991  5.0622  35.032  2.8167  58.856  4.3005 59.096  2.3831 -0.2397881     4.916631  
1 1 1 -14 4  9  o 40.443  1.5918 16.558  0.8872  15.190  1.9779  17.671  1.6089  38.896  2.5426 41.989  1.9158 -3.093193      3.183550  
1 1 1 -14 4  10 o 67.336  2.9642 46.710  2.5862  42.000  6.5481  49.784  4.2743  64.308  5.0912 70.363  3.0373 -6.054787      5.928336  
1 1 1 -14 4  11 o 8.5256  1.7367 0.6797  0.2393  0.2211  0.4369  1.2351  0.5291  6.1774  2.4255 10.874  2.4861 -4.696363      3.473309  
1 1 1 -14 4  12 f 57.275  1.9307 33.092  1.5323  32.181  3.4334  33.825  2.7673  56.521  3.0373 58.028  2.3844 -1.506973      3.861440  
1 1 1 -14 4  13 o 133.620 3.6633 181.471 6.7851  200.434 15.762  167.138 11.914  139.348 5.6555 127.893 4.6577 11.45586       7.326588  
1 1 1 -14 4  14 o 50.224  1.3362 25.342  0.9410  25.437  2.0372  25.260  1.7488  50.293  2.0253 50.155  1.7434 0.1378746      2.672358  
1 1 1 -14 4  15 o 18.426  2.0336 3.3335  0.5115  4.3374  1.2830  2.6681  0.8505  20.628  3.1099 16.223  2.6211 4.404741       4.067155  
1 1 1 -14 4  16 o 48.543  2.6048 24.418  1.7503  24.166  3.9490  24.619  3.1435  48.118  4.1034 48.967  3.2099 -0.8485527     5.209685  
1 1 1 -14 4  17 o 38.587  1.7383 14.830  0.9067  17.466  2.2938  13.108  1.4992  41.241  2.7810 35.933  2.0861 5.307648       3.476505  
1 1 1 -14 4  18 o 27.636  2.4717 7.8678  0.9401  5.5478  1.6285  11.036  2.2237  22.907  3.5547 32.365  3.4353 -9.458677      4.943375  
1 1 1 -14 4  19 o 19.199  1.8572 3.8585  0.5040  3.9584  1.0330  3.7633  0.9843  19.431  2.6581 18.967  2.5946 0.4642105      3.714500  
1 1 1 -14 4  20 o 24.218  1.9715 6.3141  0.6592  6.2010  1.4888  6.4040  1.1831  23.805  3.1272 24.630  2.4017 -0.8255482     3.943021  
1 1 1 -14 4  21 o 15.025  1.9532 2.5675  0.4011  1.9657  0.7956  3.1793  0.8089  12.907  3.1135 17.144  2.3591 -4.237199      3.906311  
1 1 1 -14 4  22 o 10.561  2.0129 1.3867  0.3337  0.7632  0.7134  1.9347  0.6271  8.2586  3.1334 12.863  2.5277 -4.604611      4.025793  
1 1 1 -14 4  23 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -14 5  1  o 54.926  1.4926 30.237  1.1592  29.378  2.2882  31.119  2.3492  54.135  2.1134 55.717  2.1082 -1.581570      2.985103  
1 1 1 -14 5  2  o 74.800  1.8590 55.219  1.7894  59.990  4.8905  52.466  2.8220  77.242  3.1657 72.358  1.9500 4.883865       3.718087  
1 1 1 -14 5  3  f 50.344  1.5268 25.123  1.0454  23.685  1.7702  27.195  2.5530  48.624  1.8203 52.064  2.4518 -3.439785      3.053656  
1 1 1 -14 5  4  o 99.637  2.6517 99.425  3.6823  106.331 8.3301  93.954  6.5996  102.654 4.0574 96.621  3.4152 6.033165       5.303410  
1 1 1 -14 5  5  o 19.077  1.5328 3.5271  0.4011  2.6476  0.6759  4.8112  0.9868  16.252  2.0795 21.903  2.2526 -5.651529      3.065692  
1 1 1 -14 5  6  o 58.148  1.7355 33.884  1.4240  34.987  2.9890  32.882  2.7196  59.044  2.5312 57.252  2.3751 1.791801       3.471002  
1 1 1 -14 5  7  o 8.7588  2.0504 0.6974  0.2976  1.0348  0.6695  0.4273  0.5359  10.114  3.0542 7.4035  2.7364 2.710575       4.100706  
1 1 1 -14 5  8  o 38.206  1.5495 14.611  0.8356  13.923  1.5955  15.368  1.7543  37.265  2.1408 39.147  2.2406 -1.882347      3.098920  
1 1 1 -14 5  9  o 15.873  1.5472 2.5084  0.3426  3.2063  0.7547  1.9282  0.6275  17.882  2.1104 13.864  2.2632 4.017699       3.094487  
1 1 1 -14 5  10 o 68.833  2.1214 48.882  1.9187  53.880  3.2676  41.772  4.6480  73.291  2.2292 64.375  3.6101 8.916565       4.242892  
1 1 1 -14 5  11 o 80.597  2.2415 65.437  2.5461  65.578  5.3524  65.309  4.8560  80.651  3.3182 80.543  3.0145 0.1083527      4.483095  
1 1 1 -14 5  12 o 87.454  2.4073 76.049  2.8634  84.319  7.0338  70.372  4.8293  91.294  3.8522 83.614  2.8879 7.679962       4.814523  
1 1 1 -14 5  13 o 50.035  1.5244 25.363  1.0270  24.007  2.4572  26.336  1.7644  48.832  2.5160 51.238  1.7218 -2.406300      3.048756  
1 1 1 -14 5  14 o 38.347  1.3839 14.639  0.7389  16.225  1.6917  13.410  1.3120  40.156  2.1064 36.537  1.7954 3.618996       2.767803  
1 1 1 -14 5  15 o 26.956  1.6180 7.4507  0.5932  6.6316  1.3529  8.0904  1.0564  25.570  2.6455 28.343  1.8636 -2.773485      3.236008  
1 1 1 -14 5  16 o 13.424  2.1033 1.5753  0.3192  3.1681  1.1697  0.9775  0.4390  17.221  3.5177 9.6268  2.3068 7.593999       4.206658  
1 1 1 -14 5  17 o 30.414  1.5359 9.2923  0.6004  9.8625  1.6290  8.9594  0.9508  31.029  2.6249 29.799  1.5955 1.230387       3.071750  
1 1 1 -14 5  18 o 28.176  2.1838 8.4635  0.8177  7.3295  1.9307  9.2968  1.4186  26.251  3.6774 30.100  2.3564 -3.848946      4.367590  
1 1 1 -14 5  19 o 17.807  1.8941 3.4344  0.4473  2.3084  0.8724  4.6194  0.9180  14.467  3.1047 21.147  2.1706 -6.679941      3.788216  
1 1 1 -14 5  20 o 17.273  2.3627 3.3954  0.5560  3.3634  1.1277  3.4264  1.0968  17.152  3.4083 17.394  3.2731 -0.2423763     4.725442  
1 1 1 -14 5  21 o 23.010  2.1944 6.0689  0.7078  7.1091  1.4552  5.0838  1.3782  25.121  2.8964 20.899  3.2973 4.222157       4.388772  
1 1 1 -14 5  22 o 9.9310  1.9805 1.1178  0.2472  1.4969  0.8335  0.9579  0.3515  10.628  3.4410 9.2343  1.9620 1.393388       3.961042  
1 1 1 -14 5  23 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -14 6  1  o 82.139  2.2799 67.835  2.6451  68.340  5.4598  67.361  5.1307  82.422  3.3121 81.855  3.1340 0.5669479      4.559800  
1 1 1 -14 6  2  o 7.9407  1.5075 0.6525  0.1723  0.6264  0.3261  0.6817  0.3655  7.7689  2.0634 8.1124  2.1982 -0.3434896     3.014938  
1 1 1 -14 6  3  o 81.640  1.9858 66.283  2.2025  63.027  3.7314  70.974  5.3754  79.269  2.3536 84.011  3.1992 -4.741409      3.971698  
1 1 1 -14 6  4  o 94.652  2.1507 88.953  2.0542  92.459  7.7210  87.683  2.7989  95.723  4.0330 93.581  1.4954 2.142105       4.301304  
1 1 1 -14 6  5  o 38.684  1.1060 15.128  0.5818  14.075  1.3526  15.923  1.0208  37.482  1.8044 39.885  1.2797 -2.402573      2.212063  
1 1 1 -14 6  6  o 25.188  1.5284 6.3622  0.5443  6.5637  1.0894  6.1610  1.0876  25.588  2.1288 24.788  2.1938 0.7994099      3.056885  
1 1 1 -14 6  7  o 96.163  2.3040 93.117  3.0895  91.694  6.8032  94.301  5.6597  95.436  3.5643 96.890  2.9207 -1.453667      4.608083  
1 1 1 -14 6  8  o 83.327  1.8753 69.825  2.1561  70.541  3.8373  68.906  4.9214  83.860  2.2879 82.795  2.9721 1.064507       3.750695  
1 1 1 -14 6  9  o 12.160  1.3652 1.5187  0.2241  1.3816  0.4899  1.6342  0.4129  11.547  2.2005 12.773  1.6163 -1.225834      2.730332  
1 1 1 -14 6  10 o 38.739  1.2797 15.100  0.6970  16.768  1.3819  13.403  1.4065  40.911  1.6889 36.567  1.9231 4.343765       2.559446  
1 1 1 -14 6  11 o 113.093 2.9060 128.436 4.3722  135.121 11.105  124.095 7.2115  115.231 4.8186 110.954 3.2497 4.276321       5.812048  
1 1 1 -14 6  12 o 41.172  1.7765 16.956  1.0049  17.607  2.3603  16.473  1.7499  41.831  2.8213 40.513  2.1597 1.317154       3.552992  
1 1 1 -14 6  13 o 37.189  2.0321 14.239  0.8969  13.126  2.6306  14.815  1.3609  35.957  3.6580 38.421  1.7710 -2.463928      4.064138  
1 1 1 -14 6  14 o 66.182  2.8311 44.750  2.4495  45.005  6.3314  44.589  3.9951  66.015  4.7954 66.349  3.0107 -0.3330917     5.662194  
1 1 1 -14 6  15 o 31.546  1.4559 9.9434  0.6399  11.025  1.4619  9.1011  1.1380  33.036  2.2125 30.056  1.8931 2.980465       2.911881  
1 1 1 -14 6  16 o 36.646  1.7177 13.641  0.8696  13.787  1.9911  13.528  1.5438  36.745  2.7094 36.546  2.1121 0.1990814      3.435398  
1 1 1 -14 6  17 o 18.316  1.9240 3.2553  0.4562  4.3172  1.2973  2.6793  0.7037  20.403  3.1792 16.229  2.1679 4.173853       3.848000  
1 1 1 -14 6  18 o 21.450  1.7201 4.3101  0.4384  6.1760  1.4577  3.5075  0.6270  24.305  2.9988 18.595  1.6858 5.709578       3.440192  
1 1 1 -14 6  19 o 10.436  2.1352 1.1251  0.3191  0.7724  0.5185  1.6895  0.8296  8.5734  2.7078 12.299  3.3022 -3.726059      4.270428  
1 1 1 -14 6  20 o 7.9375  2.0445 0.5998  0.2980  0.5616  0.5860  0.6395  0.6061  7.7718  2.8634 8.1033  2.9192 -0.3315525     4.089087  
1 1 1 -14 6  21 o 6.9802  1.6293 0.4646  0.2085  0.0485  0.5161  0.7467  0.3498  5.7532  2.4767 8.2072  2.1177 -2.454027      3.258631  
1 1 1 -14 6  22 o 9.4309  1.5770 0.9588  0.2415  0.2240  0.4308  1.8957  0.5493  5.7667  2.3554 13.095  2.0975 -7.328296      3.153956  
1 1 1 -14 6  23 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -14 7  1  o 75.220  1.7839 56.783  1.8974  55.925  3.8028  57.638  3.7868  74.650  2.5470 75.790  2.4983 -1.139374      3.567736  
1 1 1 -14 7  2  o 43.636  1.2023 19.011  0.7399  20.854  1.5704  17.368  1.3990  45.629  1.7208 41.643  1.6797 3.986465       2.404695  
1 1 1 -14 7  3  o 71.982  2.0183 52.424  1.9388  54.024  3.2781  50.107  4.7456  73.399  2.2330 70.565  3.3626 2.834648       4.036541  
1 1 1 -14 7  4  o 46.349  1.1842 21.484  0.7711  21.999  1.6638  21.039  1.4372  46.861  1.7752 45.836  1.5677 1.024952       2.368361  
1 1 1 -14 7  5  f 75.009  1.7312 56.433  1.8351  57.287  3.7691  55.623  3.5765  75.557  2.4942 74.461  2.4016 1.095604       3.462478  
1 1 1 -14 7  6  o 50.820  1.3424 25.998  0.9585  28.686  1.8834  23.211  1.9517  53.515  1.7597 48.125  2.0277 5.389812       2.684846  
1 1 1 -14 7  7  f 70.699  1.6469 50.155  1.6435  49.405  3.3894  50.861  3.1907  70.178  2.4148 71.221  2.2400 -1.042313      3.293816  
1 1 1 -14 7  8  o 47.789  1.4833 22.859  0.9994  23.785  2.1165  22.030  1.8934  48.700  2.1730 46.878  2.0195 1.821648       2.966536  
1 1 1 -14 7  9  o 32.943  1.5571 10.999  0.7114  9.7404  1.5315  12.090  1.3284  31.153  2.4580 34.732  1.9123 -3.579487      3.114266  
1 1 1 -14 7  10 o 33.419  1.3528 11.173  0.6368  10.761  1.1991  11.640  1.3582  32.766  1.8297 34.072  1.9931 -1.305767      2.705626  
1 1 1 -14 7  11 o 113.024 2.8124 129.151 4.4858  134.005 9.4132  124.732 8.5698  115.010 4.0923 111.039 3.8589 3.971115       5.624791  
1 1 1 -14 7  12 o 47.593  1.3234 22.777  0.8496  22.360  2.0511  23.072  1.4504  47.197  2.1729 47.990  1.5112 -0.7922211     2.646722  
1 1 1 -14 7  13 o 21.742  2.1409 4.9850  0.5852  4.2345  1.4425  5.4973  0.9847  20.100  3.7282 23.384  2.1056 -3.283598      4.281718  
1 1 1 -14 7  14 o 40.098  2.2761 15.361  0.9389  18.608  3.5996  14.216  1.2702  42.572  4.2277 37.624  1.6880 4.947918       4.552244  
1 1 1 -14 7  15 o 41.689  2.1041 17.956  1.1804  16.246  2.7748  19.222  2.0543  39.793  3.4865 43.585  2.3566 -3.792675      4.208273  
1 1 1 -14 7  16 o 74.962  4.1184 61.744  4.2317  64.108  9.9135  59.984  7.3833  75.220  6.5897 74.705  4.9416 0.5150146      8.236720  
1 1 1 -14 7  17 o 15.760  2.1644 2.6793  0.4369  2.3628  1.1102  2.8848  0.7205  14.687  3.7626 16.832  2.1404 -2.144794      4.328812  
1 1 1 -14 7  18 f 24.917  1.4954 6.4651  0.4919  5.8518  1.2020  6.8899  0.8327  23.770  2.5284 26.064  1.5975 -2.293652      2.990797  
1 1 1 -14 7  19 o 21.321  2.0621 4.8007  0.5857  5.0504  1.4736  4.6360  0.9720  21.532  3.4218 21.109  2.3023 0.4234276      4.124244  
1 1 1 -14 7  20 o 10.391  2.4098 1.2143  0.4081  1.2552  0.8463  1.1762  0.7880  10.540  3.4681 10.241  3.3467 0.2994757      4.819594  
1 1 1 -14 7  21 o 7.9671  1.6339 0.6727  0.1813  0.9183  0.4967  0.5315  0.2855  8.9661  2.6116 6.9682  1.9641 1.997853       3.267742  
1 1 1 -14 7  22 o 13.587  2.0363 0.0000  0.0000  ?       ?       2.0347  0.5533  ?       ?      13.587  2.0363 ?              ?         
1 1 1 -14 7  23 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -14 8  1  o 57.339  1.6064 32.885  1.2922  34.160  2.8201  31.806  2.3850  58.351  2.4165 56.327  2.1171 2.024426       3.212713  
1 1 1 -14 8  2  o 7.7533  1.3747 0.6266  0.1506  0.5914  0.3100  0.6599  0.2931  7.5504  2.0146 7.9563  1.8711 -0.4059229     2.749454  
1 1 1 -14 8  3  o 8.4356  1.5985 0.7207  0.1853  0.6665  0.3014  0.8071  0.4809  7.9956  1.9087 8.8756  2.5647 -0.8800254     3.196993  
1 1 1 -14 8  4  o 76.733  2.2060 59.228  2.3772  59.589  4.4609  58.816  5.0893  77.012  2.8962 76.454  3.3284 0.5583344      4.412028  
1 1 1 -14 8  5  o 20.603  1.5102 4.2871  0.4327  3.9269  0.9358  4.5969  0.8049  19.786  2.3647 21.420  1.8790 -1.633514      3.020337  
1 1 1 -14 8  6  o 14.348  1.3502 2.0572  0.2533  1.1883  0.4390  3.2423  0.5989  10.703  2.1266 17.993  1.6642 -7.290614      2.700356  
1 1 1 -14 8  7  o 52.717  1.4134 27.795  1.0480  28.814  2.2537  26.910  1.9591  53.611  2.1018 51.822  1.8902 1.789394       2.826754  
1 1 1 -14 8  8  o 43.486  1.3547 18.986  0.8311  20.077  1.6385  17.862  1.6866  44.761  1.8302 42.211  1.9978 2.550217       2.709414  
1 1 1 -14 8  9  o 114.774 2.8767 133.415 4.6455  140.889 8.9825  125.409 9.6213  118.185 3.8002 111.364 4.3198 6.821007       5.753405  
1 1 1 -14 8  10 o 100.118 2.1903 100.923 3.1005  101.218 6.2803  100.636 6.1237  100.255 3.1322 99.981  3.0624 0.2735825      4.380518  
1 1 1 -14 8  11 o 80.989  2.1939 66.026  2.4575  65.508  4.3734  66.690  5.6099  80.700  2.7096 81.277  3.4511 -0.5770035     4.387743  
1 1 1 -14 8  12 o 77.588  1.5203 60.501  1.6348  60.957  2.9381  59.929  3.6853  77.954  1.8845 77.222  2.3861 0.7323608      3.040588  
1 1 1 -14 8  13 o 33.929  1.4116 11.435  0.6641  12.784  1.5466  10.420  1.1639  35.646  2.1694 32.213  1.8066 3.433369       2.823154  
1 1 1 -14 8  14 f 39.845  2.0598 15.856  1.0952  17.368  2.7978  14.883  1.7997  41.285  3.3884 38.405  2.3430 2.879925       4.119622  
1 1 1 -14 8  15 o 51.094  2.1440 26.385  1.5069  28.558  3.5657  24.795  2.6100  52.775  3.3782 49.414  2.6409 3.361370       4.287970  
1 1 1 -14 8  16 o 10.367  1.7380 0.9609  0.2086  1.7977  0.7390  0.6318  0.2907  12.983  2.9175 7.7500  1.8896 5.233167       3.475959  
1 1 1 -14 8  17 o 29.863  1.7273 9.1847  0.7258  9.9790  1.4279  8.3635  1.4762  31.229  2.2862 28.498  2.5899 2.730854       3.454608  
1 1 1 -14 8  18 o 8.3007  1.9140 0.6779  0.2519  0.4705  0.7095  0.7920  0.3905  7.9921  3.1006 8.6093  2.2450 -0.6172104     3.828073  
1 1 1 -14 8  19 o 12.600  1.8246 1.6134  0.2797  2.0460  0.8468  1.4001  0.4176  13.517  3.1817 11.683  1.7870 1.833821       3.649203  
1 1 1 -14 8  20 o 7.3997  1.8369 0.5269  0.2402  0.7240  0.5128  0.3533  0.4518  8.2450  2.6997 6.5544  2.4916 1.690658       3.673783  
1 1 1 -14 8  21 o 21.337  2.5229 5.6715  0.6776  4.9539  1.6523  6.1705  1.1487  19.020  4.4232 23.654  2.4282 -4.633898      5.045864  
1 1 1 -14 8  22 o 6.7525  2.1971 0.0000  0.0000  ?       ?       0.5135  0.3396  ?       ?      6.7525  2.1971 ?              ?         
1 1 1 -14 9  1  o 43.893  1.0950 19.286  0.6787  19.125  1.3113  19.460  1.4067  43.704  1.5002 44.081  1.5956 -0.3771553     2.190100  
1 1 1 -14 9  2  f 59.280  1.5374 35.171  1.2815  36.245  2.7565  34.239  2.3949  60.115  2.2927 58.445  2.0488 1.670208       3.074754  
1 1 1 -14 9  3  o 44.357  1.1403 19.604  0.7097  18.367  1.3016  21.088  1.5607  42.829  1.5195 45.884  1.7007 -3.055344      2.280659  
1 1 1 -14 9  4  o 146.249 2.2524 213.638 4.4595  206.724 7.5481  223.620 10.898  143.506 2.6299 148.992 3.6574 -5.485779      4.504710  
1 1 1 -14 9  5  o 93.886  2.1066 88.701  2.7815  90.983  5.2931  86.173  5.8618  95.189  2.7803 92.583  3.1657 2.606316       4.213299  
1 1 1 -14 9  6  o 108.754 1.9547 117.118 2.4659  123.409 7.8088  114.215 3.6040  110.718 3.5264 106.789 1.6874 3.928986       3.909347  
1 1 1 -14 9  7  o 8.8293  1.6549 0.8129  0.2162  0.5454  0.4654  1.0449  0.4037  7.6370  2.5720 10.022  2.0832 -2.384685      3.309813  
1 1 1 -14 9  8  o 40.675  1.4656 16.541  0.8303  16.128  1.4970  17.056  1.8643  40.117  1.8658 41.234  2.2606 -1.117435      2.931124  
1 1 1 -14 9  9  o 55.774  1.2877 31.221  1.0108  32.098  1.9335  30.259  2.1183  56.603  1.7079 54.944  1.9277 1.659184       2.575436  
1 1 1 -14 9  10 o 11.513  1.6326 1.3274  0.2600  0.7578  0.4548  2.0875  0.6069  8.6019  2.4970 14.425  2.1039 -5.822596      3.265152  
1 1 1 -14 9  11 o 54.243  1.5207 29.500  1.1580  29.961  2.5026  29.103  2.1551  54.624  2.2908 53.862  2.0006 0.7618713      3.041418  
1 1 1 -14 9  12 o 33.941  1.2500 11.409  0.5723  10.752  0.9557  12.390  1.4263  32.755  1.4589 35.127  2.0302 -2.371872      2.500051  
1 1 1 -14 9  13 o 20.478  1.5779 4.2140  0.4561  3.9916  0.8705  4.4588  0.9580  19.914  2.1856 21.042  2.2765 -1.127554      3.155802  
1 1 1 -14 9  14 o 101.480 4.0675 108.493 5.7122  117.143 13.236  101.926 10.049  104.373 6.3405 98.588  5.0966 5.784912       8.134936  
1 1 1 -14 9  15 o 66.733  3.5074 47.065  3.2466  47.608  7.3196  46.632  5.8345  66.667  5.4897 66.800  4.3671 -0.1324539     7.014863  
1 1 1 -14 9  16 o 41.019  1.9751 17.859  1.0173  15.006  2.6390  19.648  1.6556  37.973  3.4749 44.065  1.8786 -6.092106      3.950157  
1 1 1 -14 9  17 o 46.368  2.5860 22.819  1.6321  23.064  3.8691  22.639  2.8229  46.152  4.1917 46.584  3.0299 -0.4313889     5.172081  
1 1 1 -14 9  18 o 12.135  1.2977 1.4924  0.2181  1.6098  0.5050  1.4031  0.3840  12.525  2.0160 11.745  1.6346 0.7800722      2.595390  
1 1 1 -14 9  19 f 25.110  1.5765 6.3768  0.5237  7.5892  1.3893  5.6433  0.8405  26.786  2.5933 23.434  1.7934 3.351362       3.153017  
1 1 1 -14 9  20 o 9.2958  2.3992 0.8809  0.4098  0.8937  0.7731  0.8664  0.8721  9.2549  3.3006 9.3367  3.4829 -0.8188057E-01 4.798344  
1 1 1 -14 9  21 o 8.4155  1.9331 0.7610  0.2485  1.2012  0.6657  0.4989  0.3964  9.9599  3.0532 6.8712  2.3719 3.088608       3.866231  
1 1 1 -14 9  22 o 10.220  2.1703 0.0000  0.0000  ?       ?       1.2158  0.4302  ?       ?      10.220  2.1703 ?              ?         
1 1 1 -14 10 1  o 164.210 2.4597 270.854 5.6564  278.888 12.417  264.134 10.389  166.359 3.7321 162.061 3.2052 4.297409       4.919493  
1 1 1 -14 10 2  o 76.563  1.8166 58.826  1.9667  60.151  3.9788  57.529  3.8891  77.416  2.5697 75.710  2.5684 1.705933       3.633215  
1 1 1 -14 10 3  o 91.117  2.0574 83.634  2.6074  85.661  4.7602  81.179  5.7654  92.386  2.5763 89.848  3.2084 2.538353       4.114748  
1 1 1 -14 10 4  o 82.196  1.9944 67.919  2.2579  68.386  3.9977  67.313  5.1879  82.567  2.4209 81.825  3.1701 0.7416916      3.988770  
1 1 1 -14 10 5  o 103.713 2.6239 108.372 3.8426  108.962 7.4606  107.745 7.9237  104.029 3.5858 103.396 3.8317 0.6323624      5.247846  
1 1 1 -14 10 6  o 170.051 2.4622 290.899 5.7125  289.269 9.8841  293.132 13.535  169.664 2.9128 170.437 3.9706 -0.7730713     4.924481  
1 1 1 -14 10 7  o 148.408 3.4841 223.092 6.3909  225.122 18.176  221.991 9.8565  148.328 6.1271 148.489 3.3190 -0.1607361     6.968248  
1 1 1 -14 10 8  o 59.175  1.5285 35.017  1.2515  34.318  2.2197  35.921  2.8690  58.519  1.8966 59.831  2.3976 -1.312405      3.057044  
1 1 1 -14 10 9  o 144.540 2.3982 209.733 4.8798  226.429 10.521  195.290 9.1013  149.843 3.5105 139.237 3.2683 10.60649       4.796413  
1 1 1 -14 10 10 o 13.863  1.6422 1.9574  0.3122  1.9963  0.6764  1.9241  0.5798  13.878  2.5309 13.848  2.0934 0.3072834E-01  3.284429  
1 1 1 -14 10 11 o 64.482  1.5747 41.246  1.3899  38.497  2.3766  45.118  3.3477  61.957  1.9180 67.007  2.4980 -5.050346      3.149411  
1 1 1 -14 10 12 o 50.278  1.2698 25.320  0.8938  24.775  1.6414  25.972  1.9625  49.698  1.6514 50.857  1.9294 -1.158741      2.539620  
1 1 1 -14 10 13 o 13.511  1.5080 1.8022  0.2750  2.4042  0.6742  1.3876  0.4643  15.454  2.1813 11.568  2.0828 3.886069       3.016007  
1 1 1 -14 10 14 o 32.847  1.6942 10.742  0.7559  11.995  1.8663  9.8887  1.2703  34.379  2.7144 31.316  2.0283 3.062658       3.388459  
1 1 1 -14 10 15 o 53.809  2.1383 29.123  1.5708  33.146  3.8441  26.343  2.6561  56.737  3.3877 50.880  2.6102 5.857655       4.276605  
1 1 1 -14 10 16 o 13.424  1.8634 1.8853  0.3386  1.8301  0.7743  1.9283  0.6017  13.075  3.0196 13.773  2.1841 -0.6982241     3.726728  
1 1 1 -14 10 17 o 27.461  2.2444 7.6735  0.7596  8.6417  2.2329  7.1743  1.1511  28.419  3.9285 26.503  2.1717 1.915852       4.488850  
1 1 1 -14 10 18 o 22.727  1.8186 5.6980  0.4936  4.3727  1.3283  6.4816  0.7854  20.198  3.2881 25.257  1.5548 -5.059078      3.637213  
1 1 1 -14 10 19 o 13.792  2.1675 2.1100  0.3983  2.0182  1.0081  2.1700  0.6586  13.189  3.6824 14.395  2.2875 -1.206190      4.335050  
1 1 1 -14 10 20 o 19.174  3.8896 4.6828  0.6496  6.8453  4.6115  4.3282  0.7560  17.968  7.5549 20.379  1.8550 -2.410267      7.779255  
1 1 1 -14 10 21 o 7.8004  1.7721 0.6687  0.2079  0.7471  0.5796  0.6248  0.3242  8.1409  2.8624 7.4599  2.0900 0.6810040      3.544179  
1 1 1 -14 10 22 o 12.566  2.8575 0.0000  0.0000  ?       ?       2.0272  0.7021  ?       ?      12.566  2.8575 ?              ?         
1 1 1 -14 11 1  o 109.110 1.3284 119.006 2.0426  124.841 4.3478  113.836 3.8524  111.619 1.9476 106.601 1.8069 5.018051       2.656734  
1 1 1 -14 11 2  o 68.758  1.5486 47.430  1.4984  46.817  3.1651  47.981  2.8454  68.325  2.3162 69.190  2.0562 -0.8652649     3.097220  
1 1 1 -14 11 3  o 18.277  1.2897 3.3466  0.3334  3.3877  0.6669  3.3055  0.6665  18.390  1.8133 18.165  1.8345 0.2250271      2.579476  
1 1 1 -14 11 4  o 21.175  1.4293 4.4940  0.4279  4.4580  0.8639  4.5293  0.8479  21.090  2.0481 21.260  1.9942 -0.1693344     2.858585  
1 1 1 -14 11 5  f 125.887 2.4499 158.876 4.2729  165.369 9.7945  153.852 7.5793  128.065 3.8240 123.708 3.0634 4.357399       4.899762  
1 1 1 -14 11 6  o 60.497  1.6515 36.617  1.4051  38.434  3.0340  35.049  2.6171  61.881  2.4515 59.114  2.2136 2.767567       3.303005  
1 1 1 -14 11 7  o 55.173  1.4275 30.453  1.1091  31.681  2.3700  29.374  2.0846  56.209  2.1082 54.136  1.9253 2.073006       2.855072  
1 1 1 -14 11 8  o 89.427  2.0943 80.444  2.6442  81.548  5.1425  79.276  5.4428  90.076  2.8546 88.778  3.0654 1.297897       4.188697  
1 1 1 -14 11 9  o 80.770  2.0975 64.578  2.2238  60.912  3.5793  70.593  5.8716  77.896  2.2975 83.644  3.5099 -5.748146      4.195001  
1 1 1 -14 11 10 o 64.891  1.4094 42.211  1.2844  42.703  2.7673  41.785  2.3967  65.230  2.1212 64.552  1.8564 0.6778259      2.818838  
1 1 1 -14 11 11 o 77.438  1.5244 60.354  1.6174  61.259  2.8402  59.157  3.7567  78.158  1.8169 76.718  2.4484 1.440056       3.048890  
1 1 1 -14 11 12 o 73.422  1.8070 54.361  1.8754  53.153  3.7845  55.549  3.7175  72.601  2.6064 74.243  2.5036 -1.642281      3.614029  
1 1 1 -14 11 13 o 118.114 3.0763 142.986 5.0975  137.326 9.3983  149.694 11.139  115.777 4.0588 120.450 4.6239 -4.673027      6.152627  
1 1 1 -14 11 14 o 28.866  1.6520 8.2802  0.6446  9.3056  1.6127  7.5974  1.0739  30.280  2.6630 27.453  1.9558 2.826696       3.304068  
1 1 1 -14 11 15 o 37.291  2.0244 14.274  1.0077  14.020  2.4815  14.447  1.6967  36.846  3.3674 37.736  2.2481 -0.8901482     4.048858  
1 1 1 -14 11 16 o 21.656  1.6576 4.6357  0.4724  5.4900  1.2674  4.1280  0.7532  23.121  2.7408 20.192  1.8651 2.929455       3.315223  
1 1 1 -14 11 17 o 48.535  2.7201 24.992  1.8528  28.511  4.0967  22.087  3.3828  51.522  3.9757 45.548  3.7135 5.974087       5.440217  
1 1 1 -14 11 18 o 40.239  2.4195 17.337  1.3393  18.772  3.1561  16.280  2.3266  41.302  3.8208 39.177  2.9693 2.124943       4.838998  
1 1 1 -14 11 19 o 24.618  2.0638 6.5569  0.7176  6.7973  1.4193  6.3110  1.4514  25.135  2.8234 24.102  3.0109 1.032307       4.127608  
1 1 1 -14 11 20 o 7.8737  2.0408 0.5030  0.2029  1.1601  0.9198  0.3171  0.2603  10.094  3.6001 5.6530  1.9233 4.441345       4.081643  
1 1 1 -14 11 21 o 10.561  1.9484 1.3334  0.2796  1.1385  0.8495  1.4291  0.4167  9.5644  3.4549 11.559  1.8026 -1.994092      3.896895  
1 1 1 -14 11 22 o 8.4750  2.2915 0.0000  0.0000  ?       ?       0.8710  0.3977  ?       ?      8.4750  2.2915 ?              ?         
1 1 1 -14 12 1  o 65.047  1.9372 42.429  1.7187  42.143  2.9707  42.821  4.0782  64.827  2.2912 65.268  3.1242 -0.4407043     3.874301  
1 1 1 -14 12 2  o 38.117  1.4839 14.575  0.7986  14.169  1.6338  14.963  1.5622  37.594  2.1729 38.640  2.0215 -1.046368      2.967824  
1 1 1 -14 12 3  o 51.631  1.3265 26.831  0.9508  27.870  1.7356  25.571  2.1025  52.753  1.6450 50.508  2.0813 2.245483       2.652930  
1 1 1 -14 12 4  o 72.628  1.5182 52.768  1.5498  51.062  2.8853  54.747  3.3480  71.374  2.0213 73.883  2.2658 -2.508644      3.036338  
1 1 1 -14 12 5  o 55.921  1.5936 31.367  1.2522  31.398  2.6807  31.339  2.3499  55.936  2.3962 55.906  2.1017 0.3044891E-01  3.187288  
1 1 1 -14 12 6  o 36.017  1.2255 13.004  0.6238  12.532  1.2555  13.470  1.2396  35.366  1.7750 36.669  1.6903 -1.302975      2.451061  
1 1 1 -14 12 7  o 137.115 3.0032 190.597 5.7919  201.303 11.181  179.089 12.017  141.219 3.9586 133.012 4.5174 8.207016       6.006416  
1 1 1 -14 12 8  o 50.118  1.3809 24.928  0.9658  28.003  2.1971  22.516  1.7232  52.839  2.0790 47.397  1.8179 5.442410       2.761704  
1 1 1 -14 12 9  o 73.711  1.5700 54.568  1.6278  55.042  3.0806  54.037  3.4516  74.068  2.0795 73.355  2.3527 0.7133255      3.139985  
1 1 1 -14 12 10 o 32.402  1.1004 10.545  0.5022  9.3910  0.9995  11.710  1.0093  30.613  1.6325 34.190  1.4760 -3.577534      2.200834  
1 1 1 -14 12 11 o 18.607  1.5673 3.3857  0.4015  2.7551  0.6821  4.2884  0.9762  16.563  2.0590 20.650  2.3636 -4.087265      3.134668  
1 1 1 -14 12 12 o 22.027  1.4045 4.8684  0.4325  4.9820  0.9544  4.7743  0.7910  22.252  2.1446 21.802  1.8141 0.4495449      2.808964  
1 1 1 -14 12 13 o 37.615  1.8186 14.306  0.9649  14.164  1.8469  14.462  2.0205  37.436  2.4667 37.794  2.6730 -0.3579330     3.637241  
1 1 1 -14 12 14 o 39.607  2.0661 16.118  0.9535  15.595  2.9083  16.373  1.4187  38.890  3.7391 40.325  1.7591 -1.434643      4.132260  
1 1 1 -14 12 15 o 14.853  1.5584 2.1213  0.3092  2.9587  0.8297  1.6237  0.4930  17.041  2.4345 12.666  1.9461 4.374359       3.116725  
1 1 1 -14 12 16 o 35.374  1.7995 12.842  0.8774  12.872  2.0151  12.819  1.5540  35.292  2.8549 35.456  2.1914 -0.1640282     3.598973  
1 1 1 -14 12 17 o 6.8297  1.7279 0.4136  0.2125  0.3328  0.4201  0.4962  0.4298  6.4572  2.4157 7.2022  2.4713 -0.7449822     3.455827  
1 1 1 -14 12 18 o 12.366  1.8105 1.5839  0.2817  1.8377  0.7955  1.4447  0.4362  12.859  3.1205 11.872  1.8370 0.9868975      3.621051  
1 1 1 -14 12 19 o 13.079  1.6877 1.8896  0.2934  1.4973  0.6517  2.2109  0.5338  11.543  2.8388 14.616  1.8260 -3.073283      3.375382  
1 1 1 -14 12 20 o 5.5951  1.4951 0.2316  0.1679  0.0228  0.4146  0.3737  0.2821  5.1602  2.2207 6.0299  2.0024 -0.8696756     2.990150  
1 1 1 -14 12 21 f 5.5912  1.3530 0.3228  0.1284  0.3251  0.2776  0.3208  0.2389  5.6532  1.9817 5.5291  1.8427 0.1240358      2.706017  
1 1 1 -14 12 22 o 7.4063  2.1032 0.0000  0.0000  ?       ?       0.6531  0.3261  ?       ?      7.4063  2.1032 ?              ?         
1 1 1 -14 13 1  o 86.650  1.8695 75.448  2.2882  78.491  4.5310  72.344  4.6227  88.427  2.5620 84.873  2.7233 3.554199       3.739026  
1 1 1 -14 13 2  o 39.877  1.2837 15.918  0.7233  16.631  1.4940  15.249  1.4022  40.741  1.8336 39.013  1.7971 1.727558       2.567381  
1 1 1 -14 13 3  o 63.115  1.7840 39.943  1.5776  40.546  3.4412  39.432  2.9130  63.537  2.7080 62.694  2.3232 0.8428497      3.568004  
1 1 1 -14 13 4  o 69.913  1.8358 49.182  1.8049  50.918  3.4478  47.275  3.7877  71.229  2.4202 68.596  2.7609 2.632683       3.671520  
1 1 1 -14 13 5  o 9.6832  1.5700 0.9583  0.1954  0.9202  0.3078  1.0244  0.5349  9.4399  1.6913 9.9264  2.6455 -0.4864788     3.139906  
1 1 1 -14 13 6  o 31.401  1.4497 9.8623  0.6424  10.804  1.3500  9.0077  1.2255  32.827  2.0562 29.975  2.0442 2.852049       2.899404  
1 1 1 -14 13 7  o 48.179  1.2387 23.215  0.8423  24.498  1.7703  22.051  1.6067  49.444  1.7902 46.913  1.7124 2.530930       2.477311  
1 1 1 -14 13 8  o 34.512  1.2995 11.939  0.6342  11.614  1.2549  12.272  1.2821  34.037  1.8435 34.988  1.8322 -0.9507484     2.599074  
1 1 1 -14 13 9  o 39.841  1.2662 15.869  0.7112  16.972  1.5123  14.890  1.3428  41.141  1.8379 38.540  1.7420 2.600822       2.532319  
1 1 1 -14 13 10 o 47.544  1.2881 22.455  0.8583  19.798  1.5552  25.728  1.9153  44.439  1.7498 50.649  1.8908 -6.209820      2.576218  
1 1 1 -14 13 11 o 48.581  1.4273 23.784  0.9271  24.091  1.5621  23.337  2.2808  49.010  1.5937 48.152  2.3683 0.8580551      2.854586  
1 1 1 -14 13 12 o 10.923  1.4294 1.2085  0.2133  0.8148  0.3828  1.7040  0.4818  8.8226  2.1795 13.022  1.8499 -4.199831      2.858758  
1 1 1 -14 13 13 o 88.305  2.1578 79.404  2.4840  79.320  4.0401  79.538  6.4496  88.602  2.2799 88.008  3.6642 0.5939941      4.315610  
1 1 1 -14 13 14 o 31.851  1.6058 10.080  0.6862  11.332  1.7460  9.2700  1.1304  33.384  2.6151 30.317  1.8643 3.066399       3.211584  
1 1 1 -14 13 15 o 23.069  1.4122 4.9057  0.4229  8.2627  1.2263  3.1386  0.6455  28.523  2.1497 17.616  1.8320 10.90622       2.824396  
1 1 1 -14 13 16 o 16.520  1.4818 2.7897  0.3454  2.5983  0.6950  2.9787  0.6865  15.942  2.1799 17.097  2.0077 -1.155296      2.963580  
1 1 1 -14 13 17 o 33.908  2.0656 11.977  0.9763  13.652  2.2347  10.677  1.7337  35.871  3.1149 31.945  2.7135 3.925266       4.131111  
1 1 1 -14 13 18 o 6.7428  1.5927 0.4471  0.1787  0.3609  0.4124  0.5130  0.3155  6.4960  2.4005 6.9895  2.0938 -0.4934955     3.185323  
1 1 1 -14 13 19 o 13.132  1.8027 2.0823  0.2824  1.2293  0.7798  2.5666  0.4427  10.415  3.3239 15.849  1.3967 -5.434857      3.605439  
1 1 1 -14 13 20 o 18.895  2.1590 3.9832  0.4781  4.7555  1.4421  3.6001  0.7152  19.386  3.8562 18.405  1.9431 0.9816074      4.318039  
1 1 1 -14 13 21 o 5.7296  1.4770 0.2582  0.1685  -0.1229 0.4875  0.4595  0.2575  5.0384  2.2755 6.4207  1.8838 -1.382330      2.954094  
1 1 1 -14 13 22 o 8.6117  2.5310 0.0000  0.0000  ?       ?       0.9598  0.4645  ?       ?      8.6117  2.5310 ?              ?         
1 1 1 -14 14 1  o 79.301  1.6475 62.795  1.8139  60.435  3.2297  65.819  4.1380  77.636  2.0800 80.966  2.5554 -3.329468      3.294921  
1 1 1 -14 14 2  o 76.431  1.7635 58.301  1.8903  63.298  4.1752  54.166  3.4542  79.391  2.6295 73.472  2.3507 5.918861       3.527025  
1 1 1 -14 14 3  o 29.723  1.4541 8.8342  0.6069  9.1964  1.3189  8.5255  1.1243  30.281  2.1778 29.165  1.9274 1.116173       2.908215  
1 1 1 -14 14 4  o 57.176  1.4779 32.792  1.1913  32.459  2.4866  33.099  2.2871  56.890  2.1854 57.462  1.9901 -0.5722542     2.955807  
1 1 1 -14 14 5  o 40.087  1.4667 16.144  0.8282  18.042  1.6751  14.289  1.6380  42.426  1.9742 37.747  2.1697 4.678810       2.933419  
1 1 1 -14 14 6  o 41.814  1.2488 17.508  0.7380  18.275  1.5153  16.779  1.4388  42.706  1.7741 40.922  1.7580 1.783798       2.497584  
1 1 1 -14 14 7  o 83.220  2.2759 70.104  2.6595  76.442  5.1748  63.401  5.4714  87.155  2.9687 79.285  3.4505 7.869598       4.551812  
1 1 1 -14 14 8  o 42.363  1.0645 18.076  0.6181  17.281  1.4218  18.688  1.0935  41.522  1.7121 43.203  1.2656 -1.680756      2.129043  
1 1 1 -14 14 9  o 62.580  1.4893 38.989  1.2358  37.819  2.0298  40.809  3.1590  61.432  1.6521 63.729  2.4785 -2.297245      2.978611  
1 1 1 -14 14 10 o 114.271 2.9949 133.201 4.8109  138.671 9.1995  127.205 10.085  116.871 3.9357 111.671 4.5154 5.200661       5.989887  
1 1 1 -14 14 11 o 34.703  1.5681 12.144  0.7567  11.892  1.6799  12.351  1.3770  34.351  2.4452 35.055  1.9640 -0.7037506     3.136292  
1 1 1 -14 14 12 o 31.978  1.3868 10.307  0.6251  10.848  1.2214  9.7411  1.2806  32.847  1.8592 31.108  2.0582 1.739048       2.773611  
1 1 1 -14 14 13 o 47.644  1.5143 22.845  1.0041  22.204  1.8055  23.648  2.2624  46.938  1.9232 48.350  2.3396 -1.412094      3.028612  
1 1 1 -14 14 14 o 23.982  1.2733 5.8668  0.4138  5.4128  0.9659  6.2072  0.7240  23.123  2.0885 24.840  1.4573 -1.716562      2.546690  
1 1 1 -14 14 15 f 19.986  1.8832 4.0242  0.5022  4.4629  1.2863  3.7433  0.8239  20.780  3.0950 19.193  2.1463 1.586473       3.766383  
1 1 1 -14 14 16 o 18.098  2.2307 3.3236  0.4771  4.0175  1.4568  2.9858  0.7094  19.082  3.9506 17.115  2.0726 1.967438       4.461308  
1 1 1 -14 14 17 o 25.228  1.6013 6.5668  0.5698  6.9474  1.2053  6.2255  1.0807  25.896  2.3273 24.559  2.2001 1.337038       3.202590  
1 1 1 -14 14 18 o 5.9945  1.5379 0.2894  0.1746  0.0740  0.4265  0.4388  0.2957  5.4758  2.2996 6.5133  2.0425 -1.037490      3.075738  
1 1 1 -14 14 19 o 31.156  2.2197 10.624  0.9457  12.197  2.2970  9.5237  1.6077  32.680  3.5143 29.632  2.7128 3.048216       4.439499  
1 1 1 -14 14 20 o 5.3204  1.3866 0.2471  0.1313  0.3567  0.3333  0.1758  0.2166  6.0357  2.1657 4.6051  1.7321 1.430617       2.773175  
1 1 1 -14 14 21 o 9.4827  2.0937 0.0000  0.0000  ?       ?       1.0375  0.3865  ?       ?      9.4827  2.0937 ?              ?         
1 1 1 -14 15 1  o 49.457  1.5859 24.605  1.0949  23.747  2.3837  25.334  2.0250  48.642  2.4502 50.271  2.0141 -1.628925      3.171763  
1 1 1 -14 15 2  o 104.402 2.3662 107.957 2.7791  114.457 9.1786  105.135 3.9860  106.387 4.3138 102.418 1.9460 3.968880       4.732370  
1 1 1 -14 15 3  o 52.557  1.4262 27.627  1.0555  26.555  1.9829  28.848  2.2569  51.474  1.9261 53.639  2.1038 -2.165562      2.852326  
1 1 1 -14 15 4  o 37.538  1.4158 14.145  0.7477  14.486  1.4244  13.769  1.5737  38.021  1.8732 37.056  2.1234 0.9651566      2.831548  
1 1 1 -14 15 5  o 89.674  3.1012 80.279  3.6195  86.374  9.6532  76.623  5.7907  92.123  5.2393 87.224  3.3194 4.899155       6.202326  
1 1 1 -14 15 6  o 28.232  1.3016 8.0052  0.5142  7.8016  1.1124  8.1802  0.9561  27.892  1.9942 28.572  1.6732 -0.6807499     2.603117  
1 1 1 -14 15 7  o 42.851  1.2243 18.353  0.7317  17.880  1.3249  18.937  1.6345  42.244  1.5681 43.457  1.8806 -1.212959      2.448587  
1 1 1 -14 15 8  o 40.956  1.2687 16.926  0.7271  19.908  1.4644  13.985  1.4442  44.571  1.6427 37.341  1.9338 7.229351       2.537374  
1 1 1 -14 15 9  o 39.198  1.1802 15.413  0.6530  15.778  1.2728  15.029  1.3411  39.678  1.6039 38.718  1.7319 0.9603004      2.360477  
1 1 1 -14 15 10 o 136.845 3.2472 191.346 6.2354  199.535 13.596  184.410 11.518  139.329 4.8791 134.361 4.2861 4.968597       6.494309  
1 1 1 -14 15 11 o 50.275  1.2177 25.351  0.8645  26.289  1.8025  24.486  1.6612  51.163  1.7615 49.386  1.6818 1.776295       2.435464  
1 1 1 -14 15 12 o 21.383  1.3741 4.6204  0.4050  4.4857  0.9213  4.7261  0.7228  21.083  2.1850 21.682  1.6668 -0.5987587     2.748145  
1 1 1 -14 15 13 o 39.138  1.6206 15.493  0.8963  14.630  1.7497  16.399  1.8378  38.020  2.3011 40.257  2.2826 -2.237015      3.241210  
1 1 1 -14 15 14 o 16.460  1.6298 2.6926  0.3656  3.1775  0.9067  2.3649  0.6127  17.639  2.5701 15.280  2.0048 2.359510       3.259552  
1 1 1 -14 15 15 o 26.478  1.3505 7.0820  0.4987  7.4366  1.1193  6.7971  0.8995  27.040  2.0697 25.916  1.7354 1.124121       2.700969  
1 1 1 -14 15 16 o 29.115  1.6558 8.6150  0.6720  9.8102  1.5388  7.6884  1.1929  30.833  2.4954 27.397  2.1770 3.435804       3.311554  
1 1 1 -14 15 17 o 24.528  1.6717 6.1275  0.5668  7.3866  1.3514  5.2181  0.9762  26.582  2.5420 22.474  2.1717 4.108059       3.343378  
1 1 1 -14 15 18 o 7.9350  1.6889 0.6615  0.1981  0.5658  0.5455  0.7161  0.3110  7.7095  2.7701 8.1605  1.9329 -0.4510260     3.377789  
1 1 1 -14 15 19 o 13.692  1.8707 2.1066  0.3478  2.1157  0.6620  2.0965  0.7327  13.805  2.4886 13.578  2.7936 0.2267771      3.741310  
1 1 1 -14 15 20 o 17.097  1.9880 3.3559  0.4613  4.4892  1.0777  2.5077  0.8066  19.716  2.7330 14.479  2.8877 5.237609       3.975950  
1 1 1 -14 15 21 o 6.0558  1.9647 0.0000  0.0000  ?       ?       0.4124  0.2716  ?       ?      6.0558  1.9647 ?              ?         
1 1 1 -14 16 1  o 141.355 2.7218 201.551 5.3733  200.693 9.8376  202.583 11.841  141.139 3.4851 141.571 4.1819 -0.4318848     5.443677  
1 1 1 -14 16 2  o 106.122 2.8570 112.959 3.4757  115.961 11.074  111.586 5.0656  106.799 5.1846 105.446 2.4020 1.353546       5.714003  
1 1 1 -14 16 3  o 45.177  1.3435 20.467  0.8577  21.432  1.7169  19.504  1.7139  46.244  1.8563 44.110  1.9428 2.134384       2.687071  
1 1 1 -14 16 4  o 88.001  2.4448 78.434  3.0056  82.543  5.6265  73.721  6.4526  90.556  3.1066 85.447  3.7758 5.108627       4.889572  
1 1 1 -14 16 5  o 17.911  1.5196 3.0783  0.3495  1.6795  0.5653  5.3439  0.9155  12.738  2.3032 23.084  1.9831 -10.34560      3.039299  
1 1 1 -14 16 6  o 63.841  1.8078 41.082  1.6148  42.507  3.0171  39.441  3.4743  65.064  2.3186 62.618  2.7742 2.445694       3.615523  
1 1 1 -14 16 7  o 25.179  1.4640 6.3172  0.5181  5.5271  0.9549  7.2544  1.1325  23.471  2.0341 26.886  2.1061 -3.415304      2.927993  
1 1 1 -14 16 8  o 48.627  1.4417 23.759  0.9893  24.947  1.9472  22.532  2.0108  49.871  1.9522 47.383  2.1219 2.488716       2.883339  
1 1 1 -14 16 9  o 23.562  1.4137 5.5743  0.4703  6.0655  0.9634  5.1058  0.9190  24.578  1.9598 22.546  2.0380 2.031855       2.827420  
1 1 1 -14 16 10 o 52.409  1.5839 27.670  1.1725  26.044  2.3392  29.304  2.3510  50.855  2.2999 53.963  2.1783 -3.108582      3.167749  
1 1 1 -14 16 11 o 40.216  1.7016 16.440  0.9514  15.057  2.0585  17.628  1.7690  38.592  2.6671 41.841  2.1139 -3.249733      3.403214  
1 1 1 -14 16 12 o 43.384  1.7051 19.355  0.9897  20.791  1.7086  17.377  2.3521  45.430  1.8804 41.338  2.8450 4.092636       3.410242  
1 1 1 -14 16 13 o 34.456  1.4816 12.010  0.7219  12.182  1.4504  11.839  1.4373  34.703  2.0898 34.209  2.1007 0.4933548      2.963107  
1 1 1 -14 16 14 o 7.3135  1.5129 0.5449  0.1607  0.5193  0.2684  0.5830  0.4004  7.0404  1.8730 7.5865  2.3765 -0.5461493     3.025840  
1 1 1 -14 16 15 o 11.018  1.7071 1.3148  0.2656  0.8144  0.5689  1.7530  0.4981  8.9079  2.8388 13.129  1.8970 -4.221135      3.414282  
1 1 1 -14 16 16 f 23.304  1.7205 5.6217  0.5207  5.6619  1.3593  5.5967  0.8440  23.185  2.9315 23.423  1.8017 -0.2377148     3.440931  
1 1 1 -14 16 17 o 12.501  1.7233 1.6365  0.2833  1.8281  0.7155  1.5109  0.4689  12.887  2.8518 12.115  1.9353 0.7728434      3.446500  
1 1 1 -14 16 18 o 6.4225  1.4413 0.3867  0.1647  0.0750  0.3497  0.6642  0.3112  5.0104  2.0921 7.8347  1.9832 -2.824308      2.882679  
1 1 1 -14 16 19 o 5.6184  1.3896 0.2689  0.1462  0.0104  0.3794  0.4309  0.2378  4.9180  2.1204 6.3188  1.7966 -1.400829      2.779208  
1 1 1 -14 16 20 o 10.935  1.5797 1.3982  0.2266  1.1190  0.5540  1.5914  0.3834  9.5954  2.7464 12.275  1.5617 -2.679377      3.159379  
1 1 1 -14 16 21 o 6.1331  2.1221 0.0000  0.0000  ?       ?       0.4210  0.3175  ?       ?      6.1331  2.1221 ?              ?         
1 1 1 -14 17 1  o 125.451 2.4781 158.727 4.3821  159.142 9.2003  158.350 8.3677  125.557 3.6638 125.344 3.3379 0.2126770      4.956291  
1 1 1 -14 17 2  o 16.020  1.1699 2.5679  0.2640  2.6373  0.5604  2.5060  0.4993  16.223  1.7273 15.816  1.5783 0.4063845      2.339771  
1 1 1 -14 17 3  f 66.518  1.7203 44.510  1.6143  42.109  3.2876  46.827  3.1716  64.740  2.5391 68.297  2.3219 -3.557152      3.440670  
1 1 1 -14 17 4  o 34.259  1.1394 11.847  0.5462  13.285  1.0624  10.326  1.1240  36.420  1.4585 32.097  1.7509 4.322830       2.278790  
1 1 1 -14 17 5  o 58.931  1.6741 34.876  1.3928  34.764  2.6915  34.997  2.8865  58.841  2.2870 59.021  2.4453 -0.1794624     3.348179  
1 1 1 -14 17 6  o 82.372  2.2548 68.101  2.6159  75.189  5.6254  61.941  4.8899  86.346  3.2575 78.398  3.1186 7.947632       4.509637  
1 1 1 -14 17 7  o 89.199  2.1780 80.426  2.6254  78.584  6.2982  81.742  4.5021  88.207  3.5701 90.191  2.4959 -1.983986      4.356030  
1 1 1 -14 17 8  o 14.074  1.4483 1.9592  0.2844  2.3954  0.6505  1.6204  0.5053  15.443  2.1062 12.705  1.9886 2.738449       2.896676  
1 1 1 -14 17 9  f 83.254  1.9132 69.924  2.2507  70.963  4.6297  68.941  4.3800  83.840  2.7610 82.669  2.6491 1.171783       3.826373  
1 1 1 -14 17 10 o 25.066  1.4099 6.3209  0.4995  6.4729  0.9891  6.1658  1.0090  25.374  1.9492 24.759  2.0377 0.6152802      2.819844  
1 1 1 -14 17 11 o 6.7241  1.5878 0.3112  0.2112  -0.2167 0.4698  0.7424  0.3837  5.0220  2.2525 8.4262  2.2385 -3.404245      3.175661  
1 1 1 -14 17 12 o 65.316  2.6434 44.030  2.4401  45.634  4.8650  42.416  4.8955  66.554  3.6549 64.078  3.8200 2.475990       5.286836  
1 1 1 -14 17 13 o 11.519  1.4925 1.3372  0.2341  0.9525  0.4079  1.8552  0.5492  9.5040  2.1895 13.534  2.0290 -4.030286      2.985052  
1 1 1 -14 17 14 o 39.313  2.4082 16.033  1.2941  16.630  3.0692  15.598  2.2376  39.714  3.8642 38.913  2.8751 0.8009872      4.816417  
1 1 1 -14 17 15 o 18.352  1.5606 3.4147  0.3872  3.6078  0.9503  3.2820  0.6533  18.722  2.5380 17.982  1.8166 0.7402687      3.121176  
1 1 1 -14 17 16 o 10.238  1.8071 1.1496  0.2675  0.7849  0.5762  1.4658  0.4994  8.7333  2.8616 11.742  2.2077 -3.008961      3.614277  
1 1 1 -14 17 17 o 8.6575  1.6073 0.6642  0.1532  1.2839  0.6084  0.4556  0.2048  10.765  2.7999 6.5497  1.5792 4.215572       3.214528  
1 1 1 -14 17 18 o 19.698  1.4920 4.0727  0.3897  4.0758  0.9749  4.0707  0.6492  19.516  2.4978 19.881  1.6327 -0.3643284     2.984073  
1 1 1 -14 17 19 o 7.1598  1.5238 0.5651  0.1666  0.5587  0.3507  0.5709  0.3174  7.1320  2.2222 7.1876  2.0857 -0.5553913E-01 3.047657  
1 1 1 -14 17 20 o 16.532  1.8614 3.1815  0.4216  2.5950  0.7512  3.9316  0.9607  14.747  2.6425 18.317  2.6224 -3.569254      3.722858  
1 1 1 -14 17 21 o 11.388  4.7327 0.0000  0.0000  ?       ?       3.2935  1.7766  ?       ?      11.388  4.7327 ?              ?         
1 1 1 -14 18 1  o 27.178  1.2736 7.3571  0.4865  6.3154  0.9007  8.5806  1.0578  25.100  1.7943 29.256  1.8079 -4.156425      2.547104  
1 1 1 -14 18 2  o 73.704  1.5939 54.535  1.6613  54.418  3.3226  54.652  3.3227  73.625  2.2564 73.784  2.2517 -0.1588135     3.187710  
1 1 1 -14 18 3  o 57.058  1.6979 32.537  1.3491  31.122  2.4185  34.323  3.0508  55.684  2.1716 58.431  2.6106 -2.746181      3.395811  
1 1 1 -14 18 4  o 94.082  1.8778 88.687  2.4363  86.524  4.2825  91.541  5.6513  92.821  2.3069 95.343  2.9637 -2.521912      3.755660  
1 1 1 -14 18 5  o 90.362  1.8586 82.198  2.3706  85.804  4.6660  78.474  4.8190  92.398  2.5250 88.326  2.7279 4.071762       3.717151  
1 1 1 -14 18 6  o 14.322  1.5284 1.9353  0.2879  2.6897  0.8014  1.5124  0.4493  16.361  2.4492 12.282  1.8290 4.079743       3.056762  
1 1 1 -14 18 7  o 45.201  1.4845 20.521  0.9487  20.733  1.8825  20.306  1.9127  45.439  2.0714 44.963  2.1269 0.4758873      2.968935  
1 1 1 -14 18 8  o 36.147  1.2879 13.127  0.6262  13.169  1.0609  13.068  1.5283  36.242  1.4637 36.052  2.1196 0.1898766      2.575840  
1 1 1 -14 18 9  o 11.292  1.7194 1.2666  0.2728  2.0170  0.6481  0.7210  0.4712  14.151  2.2899 8.4337  2.5655 5.717178       3.438800  
1 1 1 -14 18 10 o 20.097  1.5070 4.0251  0.4241  3.4271  0.7652  4.7685  0.9512  18.445  2.0743 21.749  2.1868 -3.303566      3.014091  
1 1 1 -14 18 11 o 58.287  2.2575 34.831  1.8251  35.897  3.3193  33.528  4.0546  59.426  2.7928 57.148  3.5475 2.278416       4.514901  
1 1 1 -14 18 12 f 51.925  2.0273 27.526  1.4875  26.303  2.8847  28.829  3.0712  50.745  2.8423 53.106  2.8916 -2.361423      4.054646  
1 1 1 -14 18 13 o 50.735  2.3955 26.599  1.6922  28.245  3.8288  25.296  3.0325  51.959  3.6844 49.511  3.0625 2.448685       4.790982  
1 1 1 -14 18 14 o 18.512  1.7114 3.5389  0.4400  3.3185  0.9628  3.7244  0.8105  17.922  2.6861 19.102  2.1214 -1.180193      3.422782  
1 1 1 -14 18 15 o 9.4019  1.7872 0.9472  0.2443  0.8135  0.4911  1.0795  0.4862  8.7778  2.6087 10.026  2.4436 -1.248279      3.574467  
1 1 1 -14 18 16 o 41.689  2.5565 19.036  1.4150  18.791  3.4908  19.204  2.3796  40.737  4.2846 42.641  2.7903 -1.904873      5.113074  
1 1 1 -14 18 17 o 6.9403  1.5228 0.4365  0.1485  0.8512  0.4565  0.2366  0.2200  8.8306  2.4822 5.0500  1.7647 3.780679       3.045548  
1 1 1 -14 18 18 o 6.7751  1.6043 0.4582  0.1783  0.6378  0.4176  0.3243  0.3113  7.6780  2.4307 5.8721  2.0943 1.805930       3.208507  
1 1 1 -14 18 19 o 10.651  1.9436 1.3148  0.2757  1.5111  0.7530  1.2014  0.4350  10.982  3.2211 10.319  2.1759 0.6633549      3.887171  
1 1 1 -14 18 20 o 12.192  1.4897 1.6877  0.2480  2.1814  0.5438  1.2736  0.4560  14.008  1.9409 10.376  2.2603 3.631879       2.979307  
1 1 1 -14 19 1  o 54.093  1.5048 29.404  1.1489  28.048  2.3369  30.714  2.2598  52.858  2.2106 55.329  2.0422 -2.470722      3.009533  
1 1 1 -14 19 2  o 70.919  1.7401 50.542  1.7448  52.103  3.5048  48.994  3.4746  72.013  2.4334 69.824  2.4881 2.188980       3.480246  
1 1 1 -14 19 3  o 43.322  1.2216 18.817  0.7465  18.675  1.5524  18.949  1.4381  43.160  1.7984 43.483  1.6536 -0.3232536     2.443117  
1 1 1 -14 19 4  o 33.949  1.2136 11.547  0.5711  11.594  1.2929  11.509  1.0229  34.002  1.9012 33.895  1.5089 0.1069107      2.427200  
1 1 1 -14 19 5  o 60.752  1.4676 37.315  1.2467  41.259  2.3991  33.049  2.5954  64.139  1.8702 57.366  2.2622 6.773506       2.935163  
1 1 1 -14 19 6  o 30.343  1.3182 9.2468  0.5649  9.5529  1.1114  8.9305  1.1487  30.857  1.8009 29.828  1.9255 1.029156       2.636422  
1 1 1 -14 19 7  o 13.215  1.7064 1.7893  0.3116  1.5889  0.6079  2.0001  0.6391  12.331  2.5514 14.099  2.2665 -1.768009      3.412710  
1 1 1 -14 19 8  o 9.3111  1.6465 0.9165  0.2198  0.6655  0.4740  1.1335  0.4097  8.1804  2.5896 10.442  2.0343 -2.261269      3.293090  
1 1 1 -14 19 9  o 49.246  1.7593 24.535  1.2196  25.526  2.3478  23.464  2.5379  50.311  2.3333 48.181  2.6337 2.129726       3.518593  
1 1 1 -14 19 10 o 7.7385  1.5361 0.6180  0.1738  0.5626  0.3209  0.6835  0.3793  7.3709  2.0839 8.1062  2.2573 -0.7353415     3.072115  
1 1 1 -14 19 11 o 54.587  2.2216 30.781  1.6639  32.808  2.9931  28.244  3.7470  56.814  2.6341 52.359  3.5782 4.454788       4.443159  
1 1 1 -14 19 12 o 55.517  1.8764 31.441  1.4489  30.850  2.6092  32.179  3.2582  55.055  2.3696 55.980  2.9102 -0.9246025     3.752876  
1 1 1 -14 19 13 f 8.0695  1.5054 0.6688  0.1717  0.8718  0.4043  0.5189  0.2984  9.0765  2.2381 7.0624  2.0138 2.014080       3.010730  
1 1 1 -14 19 14 o 42.246  1.8723 18.367  1.1029  18.872  2.4589  17.956  2.0000  42.652  2.8825 41.840  2.3901 0.8119240      3.744548  
1 1 1 -14 19 15 o 20.396  1.3163 4.0517  0.3621  3.0672  0.5864  5.6404  0.9464  17.352  1.6898 23.439  2.0188 -6.087057      2.632673  
1 1 1 -14 19 16 o 8.0509  1.7409 0.6821  0.2131  0.7349  0.4888  0.6413  0.3779  8.3381  2.6285 7.7637  2.2832 0.5744648      3.481733  
1 1 1 -14 19 17 o 12.180  1.6213 1.5937  0.2484  1.6049  0.6639  1.5869  0.3969  11.938  2.8218 12.423  1.5975 -0.4855585     3.242599  
1 1 1 -14 19 18 o 19.995  2.0204 4.4832  0.5668  4.8144  1.2427  4.2055  1.0420  20.534  3.0260 19.455  2.6779 1.078753       4.040813  
1 1 1 -14 19 19 o 5.4682  1.4543 0.2372  0.1534  0.4636  0.3614  0.0703  0.2664  6.5712  2.2650 4.3652  1.8246 2.206029       2.908521  
1 1 1 -14 19 20 o 8.0849  2.6917 0.0000  0.0000  ?       ?       0.8286  0.5098  ?       ?      8.0849  2.6917 ?              ?         
1 1 1 -14 20 1  o 117.605 3.0322 140.455 5.0364  138.140 10.313  142.665 9.8433  116.602 4.4224 118.608 4.1495 -2.006447      6.064328  
1 1 1 -14 20 2  o 12.957  1.4797 1.6979  0.2633  1.3995  0.4864  2.0502  0.5742  11.620  2.1735 14.295  2.0083 -2.674757      2.959333  
1 1 1 -14 20 3  o 55.848  1.4996 31.312  1.1843  31.289  2.3525  31.336  2.3850  55.829  2.1069 55.868  2.1345 -0.3956985E-01 2.999213  
1 1 1 -14 20 4  o 27.325  1.3674 7.5156  0.5255  8.5244  1.0627  6.5285  1.0398  29.150  1.8228 25.500  2.0387 3.649975       2.734754  
1 1 1 -14 20 5  o 49.124  1.4947 24.258  1.0354  21.630  2.0210  27.018  2.1233  46.388  2.1783 51.860  2.0472 -5.471943      2.989335  
1 1 1 -14 20 6  o 59.214  1.5584 35.480  1.1925  36.133  1.9307  34.424  3.1188  60.014  1.6086 58.414  2.6696 1.600754       3.116741  
1 1 1 -14 20 7  o 24.753  1.3944 6.1329  0.4861  5.5700  0.9091  6.7798  1.0449  23.541  1.9310 25.966  2.0121 -2.425409      2.788724  
1 1 1 -14 20 8  o 32.694  1.4058 10.680  0.6402  10.046  1.1445  11.485  1.4532  31.617  1.8098 33.771  2.1516 -2.153942      2.811537  
1 1 1 -14 20 9  o 14.064  1.5171 1.9382  0.2937  2.5413  0.7147  1.5174  0.4987  15.861  2.2529 12.268  2.0326 3.593602       3.034293  
1 1 1 -14 20 10 o 24.148  1.2672 5.8781  0.4315  5.7404  0.8941  6.0066  0.8341  23.866  1.8732 24.429  1.7073 -0.5631218     2.534500  
1 1 1 -14 20 11 o 28.338  1.4430 8.1202  0.5769  7.9705  1.1035  8.2842  1.2089  28.077  1.9652 28.600  2.1135 -0.5225430     2.885940  
1 1 1 -14 20 12 o 41.620  1.4689 17.768  0.8435  19.302  1.5477  15.931  1.8538  43.699  1.7708 39.542  2.3441 4.156937       2.937841  
1 1 1 -14 20 13 o 36.955  1.6297 14.004  0.8475  13.816  1.7877  14.173  1.6115  36.666  2.4379 37.244  2.1634 -0.5777588     3.259380  
1 1 1 -14 20 14 o 10.324  1.5954 1.1309  0.2396  0.5573  0.4630  1.7460  0.4965  7.5647  2.5653 13.083  1.8974 -5.518037      3.190724  
1 1 1 -14 20 15 o 6.5619  1.8256 0.2860  0.1899  0.3615  0.7409  0.2600  0.2553  7.7546  3.1186 5.3692  1.8986 2.385375       3.651113  
1 1 1 -14 20 16 o 22.828  1.6933 5.3286  0.4814  6.0811  1.3968  4.9328  0.7346  23.728  2.9433 21.927  1.6750 1.800682       3.386557  
1 1 1 -14 20 17 o 18.266  1.6680 3.5940  0.4200  3.1435  0.9088  3.9812  0.7810  17.032  2.6680 19.499  2.0026 -2.466887      3.335928  
1 1 1 -14 20 18 o 14.973  1.8802 2.5484  0.3560  2.6110  0.9255  2.5092  0.5785  14.600  3.2538 15.347  1.8849 -0.7474213     3.760318  
1 1 1 -14 20 19 o 5.7892  1.6579 0.2481  0.1606  0.3327  0.6370  0.2197  0.2147  6.7658  2.8243 4.8126  1.7371 1.953112       3.315733  
1 1 1 -14 20 20 o 10.545  2.4546 0.0000  0.0000  ?       ?       1.4000  0.5084  ?       ?      10.545  2.4546 ?              ?         
1 1 1 -14 21 1  o 83.060  2.2325 69.784  2.6193  67.627  5.3190  71.877  5.1608  81.767  3.2525 84.353  3.0591 -2.585350      4.465046  
1 1 1 -14 21 2  o 35.135  1.4243 12.396  0.7075  12.697  1.4431  12.106  1.3880  35.552  2.0296 34.718  1.9990 0.8346481      2.848674  
1 1 1 -14 21 3  o 25.768  1.3951 6.5111  0.4974  8.3077  1.1850  5.2116  0.8572  28.753  2.0607 22.783  1.8813 5.970465       2.790297  
1 1 1 -14 21 4  o 84.153  2.4648 71.860  2.9273  79.001  6.0057  65.071  5.7108  88.260  3.4023 80.046  3.5672 8.213608       4.929570  
1 1 1 -14 21 5  o 33.106  1.3706 11.005  0.6379  11.161  1.3672  10.868  1.1959  33.316  2.0519 32.896  1.8177 0.4204979      2.741242  
1 1 1 -14 21 6  o 28.410  1.2760 8.1119  0.5122  7.9128  1.0401  8.3052  1.0092  28.063  1.8532 28.757  1.7547 -0.6944523     2.552071  
1 1 1 -14 21 7  o 48.573  1.6499 23.781  1.1313  24.097  2.3535  23.489  2.1783  48.870  2.4079 48.275  2.2561 0.5946388      3.299736  
1 1 1 -14 21 8  o 21.758  1.3311 4.8159  0.3973  4.4025  0.8957  5.1454  0.7141  20.887  2.1441 22.628  1.5779 -1.740557      2.662140  
1 1 1 -14 21 9  o 10.689  1.4715 1.1811  0.2176  0.9588  0.4289  1.4100  0.4416  9.5485  2.2753 11.829  1.8666 -2.280899      2.942948  
1 1 1 -14 21 10 o 50.155  1.9926 25.754  1.3974  26.524  2.6018  24.862  3.0185  51.061  2.5478 49.249  3.0645 1.812420       3.985268  
1 1 1 -14 21 11 o 5.6594  1.2569 0.2780  0.1154  0.5491  0.2843  0.0928  0.1943  7.2385  1.9285 4.0803  1.6125 3.158176       2.513760  
1 1 1 -14 21 12 o 50.122  2.5895 26.471  1.8317  28.060  3.6378  24.859  3.6892  51.736  3.5157 48.507  3.8027 3.229397       5.178924  
1 1 1 -14 21 13 o 10.791  1.1388 1.1424  0.1637  1.6715  0.4129  0.7948  0.2713  12.854  1.6062 8.7280  1.6148 4.125531       2.277661  
1 1 1 -14 21 14 o 33.856  1.7061 11.777  0.8011  10.827  1.4086  13.030  1.8575  32.407  2.1734 35.305  2.6306 -2.898407      3.412238  
1 1 1 -14 21 15 o 31.310  2.0422 10.373  0.8115  10.841  2.2171  10.102  1.2800  31.367  3.5341 31.254  2.0477 0.1124763      4.084481  
1 1 1 -14 21 16 o 25.694  1.8838 7.0579  0.6621  7.4571  1.5718  6.7674  1.1440  26.060  3.0157 25.327  2.2585 0.7331238      3.767650  
1 1 1 -14 21 17 o 18.109  1.4513 3.4391  0.3488  3.7185  0.8922  3.2597  0.5727  18.503  2.4109 17.715  1.6165 0.7877274      2.902663  
1 1 1 -14 21 18 o 16.838  2.3821 3.6233  0.5373  2.9695  1.2219  4.1365  0.9590  14.566  4.0501 19.111  2.5090 -4.545333      4.764265  
1 1 1 -14 21 19 o 11.994  1.9977 1.7891  0.3113  1.9837  0.8714  1.6810  0.4843  11.742  3.4718 12.246  1.9772 -0.5044928     3.995359  
1 1 1 -14 22 1  o 80.052  1.7693 64.613  1.9618  64.604  3.5122  64.624  4.4441  80.123  2.1918 79.982  2.7782 0.1403275      3.538673  
1 1 1 -14 22 2  o 46.498  1.7806 21.630  1.1467  23.280  2.6562  20.376  2.0177  48.006  2.7665 44.990  2.2424 3.016533       3.561156  
1 1 1 -14 22 3  o 90.130  2.5059 82.510  3.1865  85.336  6.6994  79.947  6.0768  91.550  3.6589 88.710  3.4251 2.840019       5.011865  
1 1 1 -14 22 4  o 26.426  1.3695 7.0445  0.5092  7.8139  1.0136  6.2680  1.0231  27.889  1.8172 24.963  2.0492 2.926163       2.738927  
1 1 1 -14 22 5  o 54.132  2.0545 30.010  1.5065  31.920  2.6406  27.472  3.5076  56.275  2.3461 51.989  3.3734 4.286484       4.109025  
1 1 1 -14 22 6  f 45.564  1.2394 20.923  0.7906  21.588  1.4785  20.159  1.6991  46.364  1.5945 44.763  1.8979 1.600384       2.478821  
1 1 1 -14 22 7  o 75.546  2.8062 60.114  2.5102  62.778  3.8200  55.007  7.3215  78.768  2.4248 72.324  5.0616 6.444038       5.612460  
1 1 1 -14 22 8  o 38.147  1.5332 14.802  0.8104  15.669  1.4844  13.760  1.7846  39.433  1.8822 36.860  2.4208 2.572845       3.066422  
1 1 1 -14 22 9  o 35.256  1.4884 12.581  0.7411  12.210  1.5100  12.938  1.4554  34.732  2.1737 35.779  2.0338 -1.047123      2.976839  
1 1 1 -14 22 10 o 11.767  1.3822 1.4203  0.2242  1.2211  0.4288  1.6386  0.4697  10.804  2.0586 12.731  1.8449 -1.926595      2.764353  
1 1 1 -14 22 11 o 32.429  1.4871 10.681  0.6812  10.657  1.3256  10.707  1.4014  32.404  2.0454 32.453  2.1592 -0.4848862E-01 2.974138  
1 1 1 -14 22 12 o 19.846  1.2606 4.0146  0.3513  4.3513  0.6816  3.6564  0.7249  20.730  1.6441 18.961  1.9114 1.768639       2.521205  
1 1 1 -14 22 13 o 23.670  1.3959 5.7531  0.4609  5.9675  0.8538  5.5017  1.0013  24.205  1.7638 23.134  2.1641 1.070265       2.791832  
1 1 1 -14 22 14 f 46.225  2.5038 23.180  1.6135  24.328  3.6124  22.253  2.9160  46.909  3.8504 45.540  3.2016 1.368752       5.007558  
1 1 1 -14 22 15 o 17.682  1.3187 3.1777  0.2953  3.4181  0.8224  3.0431  0.4607  18.061  2.2767 17.303  1.3313 0.7579365      2.637351  
1 1 1 -14 22 16 o 24.918  1.9753 6.7356  0.6749  6.9578  1.5791  6.5697  1.1786  24.991  3.1594 24.846  2.3718 0.1457100      3.950536  
1 1 1 -14 22 17 o 7.6882  1.8021 0.5014  0.1965  1.3133  0.6753  0.1683  0.2771  10.470  3.0438 4.9065  1.9300 5.563350       3.604126  
1 1 1 -14 22 18 o 8.5379  1.6617 0.8608  0.2065  0.6690  0.5457  0.9775  0.3323  7.6918  2.7701 9.3840  1.8362 -1.692175      3.323384  
1 1 1 -14 22 19 o 5.2176  1.3881 0.2596  0.1382  0.2287  0.3216  0.2829  0.2423  5.2196  2.0710 5.2155  1.8489 0.4149914E-02  2.776201  
1 1 1 -14 23 1  o 36.614  1.3815 13.673  0.6934  15.031  1.2605  12.012  1.5414  38.695  1.6287 34.533  2.2318 4.162052       2.762915  
1 1 1 -14 23 2  o 53.766  1.8539 29.200  1.4095  28.705  2.8137  29.697  2.8244  53.307  2.6391 54.226  2.6043 -0.9198036     3.707726  
1 1 1 -14 23 3  o 37.238  1.7879 14.010  0.9318  14.109  1.7255  13.894  2.0258  37.411  2.3062 37.065  2.7328 0.3461723      3.575802  
1 1 1 -14 23 4  o 39.970  1.4535 16.075  0.8195  17.936  1.6994  14.343  1.5826  42.207  2.0132 37.732  2.0971 4.475071       2.907004  
1 1 1 -14 23 5  o 34.439  1.8233 12.008  0.8877  11.738  1.7403  12.290  1.8121  34.047  2.5557 34.831  2.6013 -0.7840805     3.646684  
1 1 1 -14 23 6  o 54.367  1.9055 29.960  1.4611  29.014  2.7799  31.009  3.0800  53.491  2.5984 55.243  2.7877 -1.751350      3.810940  
1 1 1 -14 23 7  f 67.704  2.9392 47.483  2.8080  51.902  5.9078  43.481  5.3516  70.686  4.1789 64.723  4.1342 5.962433       5.878353  
1 1 1 -14 23 8  o 19.114  1.3343 3.6154  0.3543  2.8522  0.6208  4.6300  0.8253  16.814  1.8461 21.414  1.9270 -4.600113      2.668604  
1 1 1 -14 23 9  o 24.980  1.2123 6.3096  0.4132  6.3723  0.7190  6.2249  0.9715  25.161  1.4288 24.798  1.9589 0.3632870      2.424599  
1 1 1 -14 23 10 o 54.150  2.6309 30.747  2.0127  28.910  3.9854  32.621  4.0664  52.463  3.7983 55.837  3.6413 -3.373966      5.261782  
1 1 1 -14 23 11 o 10.013  1.5690 1.0628  0.2166  1.2129  0.4497  0.9234  0.4179  10.711  2.1749 9.3158  2.2622 1.395378       3.138094  
1 1 1 -14 23 12 o 13.308  1.1775 1.8085  0.2190  1.6317  0.4610  1.9685  0.4170  12.666  1.8199 13.950  1.4945 -1.283908      2.354923  
1 1 1 -14 23 13 o 13.895  1.2564 1.9426  0.2415  2.2214  0.5693  1.7373  0.4194  14.721  1.9337 13.068  1.6048 1.652802       2.512834  
1 1 1 -14 23 14 f 22.255  1.6042 5.1583  0.4807  5.2206  1.1713  5.1150  0.8152  22.206  2.6372 22.304  1.8275 -0.9790039E-01 3.208488  
1 1 1 -14 23 15 o 31.328  3.1912 12.080  1.2192  11.124  3.1261  12.691  1.9988  28.593  5.6680 34.063  2.9340 -5.470057      6.382366  
1 1 1 -14 23 16 o 11.136  1.6326 1.3563  0.2350  1.3728  0.6146  1.3460  0.3806  10.902  2.8035 11.370  1.6737 -0.4684076     3.265100  
1 1 1 -14 23 17 o 17.537  2.5142 3.9638  0.5885  3.5119  1.3765  4.3013  1.0279  15.685  4.2730 19.389  2.6508 -3.703683      5.028402  
1 1 1 -14 23 18 o 5.9386  1.3677 0.3784  0.1344  0.2439  0.3478  0.4632  0.2191  5.4466  2.1559 6.4306  1.6835 -0.9840026     2.735370  
1 1 1 -14 23 19 o 7.9113  2.0119 0.0000  0.0000  ?       ?       0.7576  0.3192  ?       ?      7.9113  2.0119 ?              ?         
1 1 1 -14 24 1  o 63.505  2.8700 41.663  2.5429  41.251  5.5875  42.008  4.6668  63.025  4.4328 63.985  3.6468 -0.9602509     5.740091  
1 1 1 -14 24 2  o 9.2964  1.4453 0.8752  0.1766  0.7375  0.2897  1.0904  0.4527  8.4022  1.7785 10.191  2.2786 -1.788463      2.890507  
1 1 1 -14 24 3  o 35.711  1.9206 12.922  0.9446  12.784  1.6641  13.104  2.1850  35.559  2.3399 35.864  3.0462 -0.3050194     3.841150  
1 1 1 -14 24 4  o 34.712  1.5423 12.150  0.7561  12.994  1.5740  11.369  1.4550  35.869  2.1941 33.554  2.1681 2.314461       3.084586  
1 1 1 -14 24 5  o 41.928  1.9731 17.980  1.1015  18.426  1.8549  17.329  2.7116  42.708  2.1716 41.148  3.2950 1.560516       3.946264  
1 1 1 -14 24 6  o 14.393  0.9901 2.0770  0.2011  1.9692  0.3832  2.1962  0.4232  14.002  1.3683 14.784  1.4313 -0.7819624     1.980110  
1 1 1 -14 24 7  o 17.290  1.3122 3.0207  0.3197  2.6623  0.6258  3.3951  0.6537  16.234  1.9273 18.346  1.7814 -2.112206      2.624491  
1 1 1 -14 24 8  f 14.163  1.2065 2.0583  0.2350  1.7343  0.5079  2.3372  0.4372  13.090  1.9402 15.237  1.4347 -2.147477      2.413036  
1 1 1 -14 24 9  o 50.233  2.9885 27.003  2.0916  29.823  3.9923  23.901  4.3931  53.326  3.7433 47.140  4.6597 6.185982       5.977029  
1 1 1 -14 24 10 o 27.019  1.2868 7.4033  0.4889  7.3162  0.9178  7.5024  1.0461  26.873  1.7077 27.165  1.9254 -0.2922287     2.573575  
1 1 1 -14 24 11 o 17.350  1.5836 3.0897  0.3868  2.8478  0.7894  3.3221  0.7584  16.658  2.3693 18.041  2.1018 -1.382961      3.167150  
1 1 1 -14 24 12 o 27.624  1.6215 7.8268  0.6133  8.3518  1.4623  7.4475  1.0563  28.292  2.5842 26.956  1.9592 1.336185       3.242953  
1 1 1 -14 24 13 o 18.125  1.0374 3.3309  0.2641  3.4661  0.5727  3.2151  0.4902  18.448  1.5520 17.802  1.3768 0.6460438      2.074744  
1 1 1 -14 24 14 o 37.004  2.2506 15.028  1.1766  14.499  2.3720  15.550  2.3347  36.265  3.2703 37.742  3.0929 -1.476738      4.501256  
1 1 1 -14 24 15 o 11.141  1.7524 1.1628  0.2247  2.2110  0.7924  0.7480  0.3137  13.969  2.9301 8.3137  1.9232 5.654967       3.504852  
1 1 1 -14 24 16 o 22.715  2.9750 6.7120  0.8726  6.9817  2.1795  6.5319  1.4553  21.741  5.0959 23.689  3.0715 -1.948494      5.950021  
1 1 1 -14 24 17 o 4.5668  1.2737 0.1418  0.1117  0.2539  0.3050  0.0770  0.1763  5.3774  2.0464 3.7563  1.5170 1.621058       2.547355  
1 1 1 -14 24 18 o 8.2768  1.6818 0.8374  0.2041  0.8364  0.4907  0.8382  0.3493  8.1326  2.6409 8.4210  2.0830 -0.2884283     3.363500  
1 1 1 -14 25 1  o 32.994  1.3980 11.024  0.6464  11.643  1.2264  10.335  1.3669  34.000  1.8035 31.988  2.1365 2.012634       2.795977  
1 1 1 -14 25 2  o 48.821  2.0271 24.225  1.3931  25.021  2.9777  23.526  2.6177  49.530  3.0060 48.112  2.7205 1.417503       4.054249  
1 1 1 -14 25 3  o 61.682  2.6370 39.219  2.2979  40.138  4.7506  38.359  4.4507  62.340  3.8102 61.024  3.6467 1.315449       5.274085  
1 1 1 -14 25 4  o 17.121  1.3233 2.9571  0.3196  2.9258  0.6633  2.9862  0.6169  17.028  1.9477 17.215  1.7919 -0.1865540     2.646596  
1 1 1 -14 25 5  o 66.173  2.6145 45.387  2.4443  43.802  4.9360  46.941  4.8420  64.964  3.7990 67.382  3.5930 -2.417519      5.228955  
1 1 1 -14 25 6  o 12.286  1.2730 1.4453  0.2091  1.1167  0.3339  1.9959  0.5595  10.528  1.5859 14.045  1.9917 -3.516954      2.546032  
1 1 1 -14 25 7  o 34.013  1.6077 11.745  0.7677  11.439  1.4247  12.104  1.6648  33.570  2.1219 34.457  2.4158 -0.8864632     3.215377  
1 1 1 -14 25 8  o 5.6871  1.4269 0.2840  0.1441  0.2788  0.2780  0.2897  0.2993  5.6101  1.9815 5.7641  2.0537 -0.1539693     2.853762  
1 1 1 -14 25 9  o 30.071  1.7724 9.2938  0.7526  9.4078  1.5601  9.1877  1.4538  30.224  2.5810 29.918  2.4297 0.3062210      3.544702  
1 1 1 -14 25 10 o 11.165  1.4172 1.3132  0.2147  1.0265  0.4424  1.5836  0.4172  9.8243  2.2915 12.505  1.6683 -2.680778      2.834483  
1 1 1 -14 25 11 o 18.428  1.2119 3.4149  0.3007  3.7074  0.7511  3.2196  0.5015  19.023  1.9742 17.833  1.4060 1.189911       2.423732  
1 1 1 -14 25 12 o 6.0895  1.1799 0.3916  0.1085  0.2018  0.2781  0.5130  0.1778  5.1710  1.9580 7.0079  1.3171 -1.836908      2.359795  
1 1 1 -14 25 13 o 29.030  2.0162 8.9769  0.8051  9.5778  1.8902  8.5311  1.4025  29.620  3.1908 28.440  2.4657 1.180174       4.032412  
1 1 1 -14 25 14 o 7.6111  1.4557 0.5549  0.1293  0.8319  0.4722  0.4505  0.1780  8.7041  2.5499 6.5182  1.4053 2.185809       2.911466  
1 1 1 -14 25 15 o 12.591  1.4992 1.7231  0.2584  1.5023  0.5233  1.9386  0.5105  11.618  2.3342 13.563  1.8821 -1.944894      2.998426  
1 1 1 -14 25 16 o 12.578  1.6588 1.6667  0.2374  2.1903  0.7794  1.4374  0.3413  13.422  2.9819 11.733  1.4544 1.688663       3.317672  
1 1 1 -14 25 17 o 9.6840  1.5748 1.0784  0.2033  1.2760  0.5078  0.9464  0.3392  10.245  2.4973 9.1229  1.9193 1.122259       3.149690  
1 1 1 -14 25 18 o 8.6881  1.8074 0.9558  0.2152  1.1180  0.6767  0.8802  0.3156  8.7199  3.0902 8.6562  1.8757 0.6365871E-01  3.614855  
1 1 1 -14 26 1  o 35.540  2.0857 12.801  1.0321  14.279  2.3650  11.656  1.8313  37.277  3.1722 33.804  2.7088 3.473637       4.171344  
1 1 1 -14 26 2  f 29.679  1.6376 8.9091  0.6721  8.6950  1.1903  9.1868  1.5441  29.321  2.0297 30.037  2.5703 -0.7159195     3.275126  
1 1 1 -14 26 3  o 46.891  2.1703 22.881  1.4019  19.868  3.0470  25.449  2.5965  43.818  3.4769 49.964  2.5984 -6.146038      4.340575  
1 1 1 -14 26 4  o 41.003  2.1808 17.311  1.2623  17.076  2.6002  17.532  2.4533  40.690  3.1951 41.316  2.9690 -0.6253014     4.361632  
1 1 1 -14 26 5  o 6.4058  1.0208 0.4299  0.0931  0.5569  0.1776  0.2900  0.1956  7.4454  1.1926 5.3662  1.6570 2.079159       2.041541  
1 1 1 -14 26 6  o 30.549  1.7311 9.5294  0.7428  9.4523  1.5875  9.5971  1.3958  30.391  2.6118 30.708  2.2727 -0.3174133     3.462227  
1 1 1 -14 26 7  o 17.367  1.4212 3.0248  0.3452  2.4714  0.6229  3.7128  0.7743  15.608  1.9954 19.126  2.0242 -3.518193      2.842333  
1 1 1 -14 26 8  o 25.656  1.5274 6.7235  0.5500  5.5427  1.0509  8.0200  1.1539  23.268  2.2582 28.044  2.0573 -4.776194      3.054842  
1 1 1 -14 26 9  o 9.5897  1.2346 0.9505  0.1430  0.9488  0.4072  0.9514  0.2204  9.4539  2.1940 9.7256  1.1329 -0.2717609     2.469203  
1 1 1 -14 26 10 o 29.971  1.6897 9.2572  0.7080  9.8194  1.5769  8.7991  1.2848  30.714  2.5670 29.228  2.1978 1.485884       3.379354  
1 1 1 -14 26 11 o 11.435  1.3066 1.3043  0.1753  1.5457  0.5386  1.1877  0.2600  12.026  2.3220 10.844  1.1987 1.181868       2.613112  
1 1 1 -14 26 12 o 8.2950  1.3254 0.6966  0.1403  0.9196  0.3926  0.5727  0.2182  9.2293  2.1624 7.3607  1.5330 1.868670       2.650710  
1 1 1 -14 26 13 o 29.073  2.5209 9.6098  1.0307  9.7718  1.9659  9.4313  2.1668  29.557  3.3256 28.589  3.7895 0.9681454      5.041833  
1 1 1 -14 26 14 o 8.4042  1.4476 0.7450  0.1554  0.8673  0.4465  0.6798  0.2385  8.8157  2.4473 7.9927  1.5469 0.8229809      2.895231  
1 1 1 -14 26 15 o 8.4873  1.4918 0.8106  0.1781  0.6248  0.4584  0.9287  0.2914  7.5460  2.5524 9.4285  1.5452 -1.882563      2.983689  
1 1 1 -14 26 16 o 16.077  2.3972 3.3549  0.5212  3.4451  1.1687  3.2824  0.9407  15.850  3.7421 16.305  2.9970 -0.4546661     4.794302  
1 1 1 -14 26 17 o 9.2558  1.6804 0.9929  0.2027  1.3548  0.5768  0.7968  0.3125  10.217  2.7583 8.2950  1.9200 1.921535       3.360705  
1 1 1 -14 27 1  o 18.294  1.3502 3.3896  0.3490  3.4890  0.6900  3.2878  0.7062  18.571  1.8577 18.016  1.9599 0.5550823      2.700450  
1 1 1 -14 27 2  o 7.2364  1.3959 0.4710  0.1233  0.8464  0.4230  0.3164  0.1741  8.9529  2.3372 5.5199  1.5267 3.432986       2.791711  
1 1 1 -14 27 3  o 16.239  1.3556 2.6274  0.2973  2.4325  0.4956  2.9198  0.7431  15.529  1.5956 16.949  2.1920 -1.419848      2.711272  
1 1 1 -14 27 4  o 11.678  1.3962 1.4070  0.2229  1.0953  0.4250  1.7508  0.4686  10.196  2.1510 13.160  1.7805 -2.964128      2.792314  
1 1 1 -14 27 5  o 25.677  1.5301 6.7018  0.5545  6.6407  1.0668  6.7678  1.1546  25.570  2.0861 25.783  2.2390 -0.2133503     3.060180  
1 1 1 -14 27 6  o 25.512  1.6429 6.6612  0.5921  6.2531  1.1781  7.0736  1.1902  24.711  2.3838 26.313  2.2616 -1.602015      3.285898  
1 1 1 -14 27 7  o 13.119  1.1881 1.6984  0.2151  1.3619  0.3676  2.1731  0.5185  11.602  1.5840 14.635  1.7713 -3.032332      2.376263  
1 1 1 -14 27 8  o 17.346  1.2894 2.2544  0.2364  5.7903  1.0279  1.1982  0.3070  23.797  2.1597 10.894  1.4091 12.90268       2.578761  
1 1 1 -14 27 9  o 27.382  2.0571 6.0497  0.5937  13.829  2.5582  3.6987  0.7731  35.777  3.5751 18.986  2.0359 16.79122       4.114141  
1 1 1 -14 27 10 o 12.190  1.1699 1.2906  0.1735  2.4865  0.5835  0.7846  0.2469  15.581  1.8725 8.7984  1.4030 6.782785       2.339821  
1 1 1 -14 27 11 o 12.413  1.2351 1.3202  0.1758  2.4696  0.6517  0.8955  0.2408  15.429  2.1121 9.3983  1.2810 6.030214       2.470181  
1 1 1 -14 27 12 o 18.984  1.4001 3.7002  0.3663  4.1210  0.8678  3.3928  0.6338  19.826  2.1886 18.142  1.7469 1.684347       2.800249  
1 1 1 -14 27 13 o 5.0901  1.2855 0.2242  0.1108  0.3356  0.2882  0.1546  0.1800  5.8716  2.0227 4.3086  1.5870 1.563012       2.570992  
1 1 1 -14 27 14 o 13.887  1.3070 1.9289  0.2345  2.5385  0.6664  1.5979  0.3618  15.348  2.1712 12.426  1.4558 2.921845       2.614079  
1 1 1 -14 27 15 o 9.0643  1.3892 0.9071  0.1661  0.9041  0.4246  0.9091  0.2729  8.8139  2.3609 9.3147  1.4648 -0.5008116     2.778403  
1 1 1 -14 27 16 o 4.9584  1.1767 0.2564  0.0958  0.2555  0.2268  0.2571  0.1659  5.0326  1.7884 4.8841  1.5299 0.1484523      2.353483  
1 1 1 -14 27 17 o 7.2517  1.4732 0.5004  0.1312  1.2909  0.4932  0.2141  0.1787  9.9691  2.4808 4.5344  1.5897 5.434691       2.946398  
1 1 1 -14 28 1  o 18.162  2.1327 3.4145  0.5219  4.8837  1.1977  2.2800  0.9248  21.787  2.7487 14.537  3.2616 7.249594       4.265395  
1 1 1 -14 28 2  o 16.216  1.2452 2.6871  0.2804  2.3865  0.6011  2.9499  0.5254  15.335  1.9599 17.097  1.5366 -1.762411      2.490454  
1 1 1 -14 28 3  o 20.512  1.5562 3.9939  0.4228  2.7417  0.6636  6.1917  1.1648  16.421  2.0206 24.602  2.3673 -8.180775      3.112396  
1 1 1 -14 28 4  o 12.093  1.1057 1.4733  0.1877  1.2107  0.3520  1.7731  0.4019  10.939  1.6090 13.247  1.5171 -2.307689      2.211447  
1 1 1 -14 28 5  o 13.859  1.7409 1.9411  0.2856  1.7900  0.4261  2.2481  0.8657  13.299  1.6020 14.418  3.0914 -1.118484      3.481811  
1 1 1 -14 28 6  o 16.093  2.9687 0.6442  0.1422  8.7892  3.0476  0.2456  0.1491  27.294  5.7618 4.8909  1.4332 22.40315       5.937407  
1 1 1 -14 28 7  o 21.318  4.0913 0.4484  0.1221  21.517  6.1824  0.0240  0.1245  39.601  8.0856 3.0338  1.2564 36.56754       8.182620  
1 1 1 -14 28 8  o 7.4280  1.0610 0.2790  0.0720  1.5040  0.4442  0.0420  0.0859  12.133  1.8304 2.7231  1.0735 9.409748       2.121961  
1 1 1 -14 28 9  o 8.1823  1.0369 0.3936  0.0750  1.6378  0.4416  0.1390  0.0904  12.663  1.7434 3.7012  1.1229 8.962252       2.073751  
1 1 1 -14 28 10 o 16.500  1.6677 1.3059  0.1842  7.4031  1.5436  0.4799  0.2091  26.273  2.9376 6.7262  1.5796 19.54686       3.335342  
1 1 1 -14 28 11 o 12.356  1.2435 1.3909  0.1937  2.4761  0.6035  0.8781  0.2852  15.448  1.9534 9.2636  1.5392 6.184748       2.486965  
1 1 1 -14 28 12 o 13.052  1.2771 1.0499  0.1433  4.1161  0.8448  0.4238  0.1725  19.784  2.1351 6.3193  1.4019 13.46511       2.554195  
1 1 1 -14 28 13 o 17.742  2.0392 1.3924  0.1919  9.6947  2.1378  0.5735  0.2109  28.159  3.7960 7.3252  1.4912 20.83328       4.078411  
1 1 1 -14 28 14 o 13.523  1.9986 1.5849  0.2702  4.3387  1.2249  0.8057  0.3466  18.591  3.4225 8.4558  2.0647 10.13527       3.997123  
1 1 1 -14 28 15 o 4.2529  1.1714 0.1191  0.1019  -0.0035 0.2729  0.1921  0.1626  4.0996  1.7833 4.4061  1.5193 -0.3065677     2.342743  
1 1 1 -14 28 16 o 8.5007  1.5236 0.5975  0.1411  1.9714  0.6272  0.1986  0.1821  12.518  2.5924 4.4830  1.6015 8.035357       3.047176  
1 1 1 -14 29 1  o 8.9205  1.9565 0.8179  0.2693  0.8654  0.4649  0.7524  0.6400  9.0336  2.4930 8.8075  3.0159 0.2261238      3.912907  
1 1 1 -14 29 2  o 21.057  1.9162 4.6072  0.5258  4.7038  0.8627  4.4564  1.3464  21.493  2.0070 20.620  3.2648 0.8738480      3.832319  
1 1 1 -14 29 3  o 4.8057  0.7473 0.1816  0.0339  0.3947  0.1612  0.1248  0.0430  6.1377  1.3495 3.4738  0.6425 2.663872       1.494605  
1 1 1 -14 29 4  o 5.3409  0.8233 0.2669  0.0487  0.3656  0.1757  0.2291  0.0674  5.9010  1.4882 4.7809  0.7045 1.120151       1.646543  
1 1 1 -14 29 5  o 8.2463  1.7898 0.2784  0.0853  1.8841  0.8928  0.1089  0.0943  13.076  3.3873 3.4163  1.1575 9.660133       3.579549  
1 1 1 -14 29 6  o 4.5216  1.0137 0.1300  0.0429  0.4296  0.2475  0.0672  0.0520  6.4079  1.8363 2.6353  0.8593 3.772515       2.027414  
1 1 1 -14 29 7  o 16.098  1.6580 0.9498  0.1435  7.6890  1.6063  0.2887  0.1576  26.941  2.9811 5.2554  1.4520 21.68523       3.315912  
1 1 1 -14 29 8  o 12.938  1.5843 0.5059  0.1107  5.4762  1.3195  0.0510  0.1208  22.709  2.9052 3.1661  1.2650 19.54326       3.168673  
1 1 1 -14 29 9  o 7.6964  1.0065 0.2798  0.0624  1.6576  0.4435  0.0544  0.0726  12.709  1.7448 2.6837  1.0039 10.02554       2.013031  
1 1 1 -14 29 10 o 10.731  1.0665 0.6866  0.0928  2.5100  0.5973  0.3512  0.1099  15.562  1.9191 5.9007  0.9309 9.660888       2.132963  
1 1 1 -14 29 11 o 4.7311  1.0819 0.1906  0.0600  0.3057  0.2585  0.1558  0.0782  5.6078  1.9166 3.8543  1.0041 1.753545       2.163712  
1 1 1 -14 29 12 o 9.6641  1.3051 0.6136  0.1167  2.2504  0.6387  0.2478  0.1428  14.480  2.2054 4.8481  1.3963 9.632010       2.610263  
1 1 1 -14 29 13 o 5.0244  1.1343 0.2299  0.0751  0.4026  0.2597  0.1597  0.1056  6.1119  1.9140 3.9368  1.2178 2.175170       2.268584  
1 1 1 -14 29 14 o 6.4596  1.3217 0.3550  0.1032  0.9115  0.3969  0.1596  0.1394  8.8573  2.2384 4.0618  1.4062 4.795418       2.643496  
1 1 1 -14 29 15 o 5.1387  1.1810 0.1968  0.0677  0.6130  0.3189  0.0846  0.0860  7.2105  2.0901 3.0669  1.1001 4.143643       2.361911  
1 1 1 -14 30 1  o 11.053  1.8561 1.3442  0.2930  1.7023  0.5027  0.8437  0.7026  12.900  1.9485 9.2066  3.1596 3.693423       3.712114  
1 1 1 -14 30 2  o 8.0111  1.8897 0.6070  0.2340  0.4420  0.3709  0.8891  0.6342  6.7636  2.2961 9.2585  3.0019 -2.494937      3.779353  
1 1 1 -14 30 3  o 15.801  2.5404 2.8161  0.5550  3.2038  1.0456  2.3774  1.1830  17.137  3.1701 14.464  3.9705 2.673063       5.080789  
1 1 1 -14 30 4  o 9.7357  2.0574 0.9985  0.3239  1.3538  0.5643  0.5199  0.7602  11.188  2.5740 8.2834  3.2103 2.904588       4.114735  
1 1 1 -14 30 5  o 7.5063  1.9331 0.4611  0.2626  0.6295  0.4039  0.1482  0.7506  7.7604  2.3779 7.2522  3.0485 0.5082421      3.866279  
1 1 1 -14 30 6  o 6.4330  1.2009 0.2230  0.0464  0.9203  0.4202  0.1365  0.0521  9.2449  2.2831 3.6210  0.7455 5.623896       2.401773  
1 1 1 -14 30 7  o 8.8490  1.1084 0.4880  0.0831  1.7001  0.5008  0.2468  0.0996  12.846  1.9491 4.8526  1.0560 7.992947       2.216793  
1 1 1 -14 30 8  o 14.357  2.4842 0.4494  0.0836  7.3930  2.2958  0.1872  0.0867  24.492  4.8596 4.2222  1.0337 20.26941       4.968368  
1 1 1 -14 30 9  o 5.2361  1.3192 0.1493  0.0648  0.6241  0.4163  0.0617  0.0768  7.6740  2.4265 2.7982  1.0356 4.875708       2.638307  
1 1 1 -14 30 10 o 15.785  2.7777 0.2106  0.0507  11.753  3.1223  0.0200  0.0515  29.517  5.4940 2.0537  0.8240 27.46331       5.555472  
1 1 1 -14 30 11 o 5.7831  0.8281 0.2317  0.0552  0.8140  0.2353  0.0534  0.0720  8.9066  1.3208 2.6596  0.9993 6.247048       1.656235  
1 1 1 -14 30 12 o 7.8969  1.1993 0.2561  0.0647  1.8955  0.5749  0.0484  0.0729  13.182  2.1809 2.6123  0.9984 10.56915       2.398526  
1 1 1 -14 30 13 o 8.7637  1.5486 0.2408  0.0554  2.7027  0.8466  0.0685  0.0592  14.835  2.9581 2.6926  0.9176 12.14221       3.097204  
1 1 1 -14 30 14 o 8.5813  1.8109 0.4386  0.1106  2.4459  0.8926  0.1547  0.1262  13.227  3.3651 3.9362  1.3393 9.290383       3.621813  
1 1 1 -14 30 15 o 6.4303  1.7464 0.4678  0.2226  0.5155  0.3790  0.3999  0.5394  6.5332  2.3128 6.3275  2.6173 0.2057610      3.492753  
1 1 1 -14 31 1  o 11.356  1.9675 1.2845  0.2604  1.1404  0.3646  1.6446  0.9110  10.570  1.7244 12.142  3.5370 -1.572151      3.934979  
1 1 1 -14 31 2  o 8.9938  2.1626 0.7653  0.2877  0.6196  0.4235  1.0741  0.8976  7.7355  2.4474 10.252  3.5661 -2.516540      4.325173  
1 1 1 -14 31 3  o 26.388  2.6852 7.6667  0.9985  7.9623  2.1176  7.4029  1.8894  26.763  3.9563 26.012  3.6318 0.7508183      5.370474  
1 1 1 -14 31 4  o 14.941  2.1654 2.4983  0.4381  2.9463  0.7877  1.9368  0.9872  16.823  2.3413 13.059  3.6435 3.763183       4.330868  
1 1 1 -14 31 5  o 32.576  4.5932 14.362  2.0412  14.559  4.1019  14.167  4.0631  32.829  6.4780 32.324  6.5135 0.5047913      9.186416  
1 1 1 -14 31 6  o 11.150  2.6072 1.3640  0.4720  1.4300  0.8009  1.2693  1.1495  11.275  3.3268 11.025  4.0153 0.2506542      5.214382  
1 1 1 -14 31 7  o 16.142  2.9084 3.0983  0.6629  3.7579  1.4692  2.5560  1.2079  17.654  4.2136 14.631  4.0101 3.022778       5.816799  
1 1 1 -14 31 8  o 13.790  2.3556 0.6659  0.0967  5.7342  1.9220  0.3974  0.1018  21.300  4.6409 6.2812  0.8106 15.01831       4.711128  
1 1 1 -14 31 9  o 5.6436  1.3198 0.1913  0.0455  0.5811  0.4562  0.1481  0.0506  7.5087  2.5463 3.7784  0.6953 3.730305       2.639542  
1 1 1 -14 31 10 o 8.6333  1.9256 0.2033  0.0522  2.6076  1.0912  0.0826  0.0548  14.412  3.7502 2.8549  0.8761 11.55681       3.851145  
1 1 1 -14 31 11 o 7.0537  1.4470 0.2217  0.0698  1.5271  0.6070  0.0520  0.0789  11.395  2.7013 2.7128  1.0382 8.681808       2.893967  
1 1 1 -14 31 12 o 9.1934  2.6849 0.1537  0.0589  4.8277  1.9752  0.0100  0.0608  16.293  5.2984 2.0934  0.8729 14.19993       5.369867  
1 1 1 -14 31 13 o 6.1640  1.5878 0.2197  0.0757  1.0852  0.6233  0.1001  0.0862  9.1017  2.9765 3.2262  1.1066 5.875525       3.175527  
1 1 1 -14 31 14 o 5.8172  1.5528 0.3250  0.1507  0.1954  0.2219  0.5994  0.4700  4.6148  1.7486 7.0196  2.5665 -2.404838      3.105524  
1 1 1 -14 32 1  o 19.323  3.1546 4.4748  0.8250  4.6967  1.9535  4.3126  1.4280  19.309  5.0147 19.337  3.8286 -0.2742958E-01 6.309156  
1 1 1 -14 32 2  o 21.110  2.8258 5.1837  0.8063  5.5876  1.4704  4.6933  1.7852  22.618  3.2505 19.602  4.6233 3.016968       5.651598  
1 1 1 -14 32 3  o 21.121  2.5919 5.0390  0.7567  5.5800  1.5669  4.5338  1.4635  22.435  3.4921 19.808  3.8311 2.627363       5.183827  
1 1 1 -14 32 4  o 18.572  1.9581 3.6682  0.5071  3.4359  0.9106  3.9603  1.1446  18.015  2.5273 19.129  2.9916 -1.114370      3.916285  
1 1 1 -14 32 5  o 15.884  2.0829 2.8973  0.4091  3.2805  0.6669  2.2893  1.0581  17.810  1.8721 13.957  3.7215 3.852942       4.165815  
1 1 1 -14 32 6  o 24.606  4.0977 8.4399  1.4040  8.0329  2.7990  8.8496  2.8172  23.835  5.8965 25.376  5.6919 -1.540255      8.195450  
1 1 1 -14 32 7  f 16.877  2.7081 3.4066  0.6323  2.9963  1.2166  3.8505  1.3165  15.753  3.8816 18.001  3.7772 -2.247986      5.416115  
1 1 1 -14 32 8  f 10.009  2.1147 1.1284  0.3120  0.9840  0.5270  1.3379  0.7646  9.3350  2.6807 10.684  3.2714 -1.348825      4.229444  
1 1 1 -14 32 9  o 6.7589  1.7286 0.4428  0.2134  0.3737  0.4597  0.5027  0.3984  6.5662  2.5082 6.9516  2.3795 -0.3854051     3.457301  
1 1 1 -14 32 10 o 6.5284  1.8207 0.1043  0.0366  1.5292  0.8948  0.0436  0.0381  10.895  3.5662 2.1621  0.7362 8.732531       3.641426  
1 1 1 -14 32 11 o 6.3438  1.7418 0.1385  0.0478  1.3470  0.8030  0.0620  0.0509  10.147  3.3783 2.5409  0.8502 7.605706       3.483609  
1 1 1 -14 32 12 o 9.7506  2.0451 1.2296  0.3430  1.7977  0.6278  0.5452  0.7562  12.043  2.6765 7.4579  3.0929 4.585560       4.090188  
1 1 1 -14 32 13 o 7.0124  1.8384 0.5751  0.2342  0.4821  0.3955  0.7103  0.5742  6.4939  2.3562 7.5310  2.8227 -1.037050      3.676895  
1 1 1 -14 33 1  o 8.9863  2.0838 0.8703  0.3047  0.8898  0.5655  0.8475  0.6608  9.0169  2.8243 8.9556  3.0646 0.6130600E-01  4.167580  
1 1 1 -14 33 2  o 5.3886  1.4673 0.2134  0.1579  0.2458  0.3074  0.1791  0.3249  5.4975  2.0643 5.2796  2.0856 0.2179117      2.934511  
1 1 1 -14 33 3  o 32.715  6.6860 23.576  3.4160  27.188  6.6922  19.810  6.9778  37.779  8.9776 27.650  9.9103 10.12846       13.37201  
1 1 1 -14 33 4  o 22.803  3.4731 6.6974  1.0829  7.3450  2.3372  6.1383  2.0177  23.668  5.0839 21.939  4.7331 1.728554       6.946123  
1 1 1 -14 33 5  o 5.8920  1.6277 0.2468  0.1785  0.1957  0.2762  0.3400  0.5045  5.0883  1.9442 6.6956  2.6111 -1.607292      3.255399  
1 1 1 -14 33 6  o 8.2699  1.9569 0.7292  0.2698  0.8093  0.4797  0.6262  0.6165  8.5468  2.5861 7.9931  2.9376 0.5537434      3.913765  
1 1 1 -14 33 7  o 6.6904  1.8418 0.3406  0.1937  0.2270  0.2647  0.6509  0.7226  5.1576  1.9198 8.2233  3.1437 -3.065690      3.683554  
1 1 1 -14 33 8  o 6.6569  1.7008 0.4312  0.2080  0.5265  0.3859  0.3197  0.4513  7.0128  2.3420 6.3010  2.4671 0.7117686      3.401688  
1 1 1 -14 33 9  o 7.2322  1.7282 0.4541  0.2105  1.1295  0.5757  0.0649  0.3318  9.6987  2.8074 4.7656  2.0162 4.933136       3.456400  
1 1 1 -14 33 10 f 6.0200  1.6907 0.2965  0.2102  0.2676  0.3686  0.3348  0.4890  5.6839  2.2286 6.3561  2.5431 -0.6721811     3.381419  
1 1 1 -14 33 11 o 9.2308  2.1546 1.1296  0.3287  1.2350  0.6437  1.0196  0.6717  9.6564  3.0108 8.8052  3.0828 0.8512030      4.309166  
1 1 1 -14 33 12 o 6.4526  1.7824 0.3812  0.1875  0.1754  0.2618  0.9003  0.6604  4.7086  1.8683 8.1966  3.0360 -3.487987      3.564794  
1 1 1 -14 34 1  o 10.454  2.2497 1.2529  0.3612  1.4005  0.5842  1.0138  0.9463  11.135  2.6567 9.7732  3.6314 1.361368       4.499482  
1 1 1 -14 34 2  o 5.9214  1.7476 0.1396  0.2337  0.2232  0.3765  0.0027  0.6162  5.6923  2.2464 6.1505  2.6777 -0.4581690     3.495148  
1 1 1 -14 34 3  o 9.3958  1.8149 0.9742  0.2282  0.9870  0.3423  0.9484  0.6849  9.5677  1.8550 9.2239  3.1201 0.3438101      3.629853  
1 1 1 -14 34 4  o 7.3289  1.7925 0.5216  0.2055  0.3722  0.3156  0.8006  0.5893  6.1174  2.1159 8.5403  2.8941 -2.422878      3.585064  
1 1 1 -14 34 5  o 8.0882  1.7518 0.7149  0.2107  0.7405  0.5496  0.6990  0.3416  8.2304  2.7949 7.9459  2.1127 0.2845459      3.503560  
1 1 1 -14 34 6  o 20.616  4.9682 9.3179  1.7933  9.9595  3.3224  8.5654  3.8963  22.694  6.7938 18.538  7.2508 4.155376       9.936306  
1 1 1 -14 34 7  o 14.249  2.8575 2.7969  0.6047  3.1409  1.2393  2.4692  1.1808  15.168  4.0197 13.330  4.0623 1.837623       5.714977  
1 1 1 -14 34 8  o 6.8691  1.6758 0.5064  0.1962  0.6088  0.4352  0.4223  0.3574  7.3698  2.4870 6.3684  2.2468 1.001372       3.351584  
1 1 1 -14 34 9  f 11.817  2.4863 1.9143  0.4465  1.9722  0.7655  1.8331  1.0716  12.429  3.0891 11.206  3.8966 1.222488       4.972561  
1 1 1 -14 34 10 o 9.2203  2.3730 1.1871  0.4090  1.3678  0.7554  0.9738  0.8920  9.8624  3.2766 8.5783  3.4335 1.284149       4.746045  
1 1 1 -14 34 11 o 10.026  2.4027 1.5267  0.4082  1.5721  0.7243  1.4682  0.9354  10.453  3.1809 9.5993  3.6018 0.8538771      4.805346  
1 1 1 -14 35 1  o 11.651  2.4223 1.6183  0.4009  1.2680  0.6436  2.1969  1.0631  10.320  2.9621 12.982  3.8335 -2.662559      4.844574  
1 1 1 -14 35 2  o 9.6352  1.8887 1.0841  0.2681  1.2095  0.4769  0.9231  0.6124  10.331  2.3589 8.9398  2.9502 1.390880       3.777312  
1 1 1 -14 35 3  o 5.0329  1.4571 0.1222  0.1654  0.0290  0.3114  0.2278  0.3529  4.5329  1.9367 5.5329  2.1774 -1.000002      2.914116  
1 1 1 -14 35 4  o 15.231  2.6880 2.9838  0.5848  4.5519  1.3748  1.8229  1.0177  18.745  3.7995 11.716  3.8032 7.028963       5.375917  
1 1 1 -14 35 5  o 6.1164  1.7055 0.2033  0.2089  -0.0904 0.3299  0.7105  0.5698  4.2490  1.8971 7.9837  2.8349 -3.734707      3.411078  
1 1 1 -14 35 6  o 5.3087  1.4326 0.2374  0.1430  0.1934  0.2374  0.3040  0.3596  4.7866  1.8102 5.8307  2.2210 -1.044075      2.865232  
1 1 1 -14 35 7  f 5.5747  1.5539 0.2093  0.1596  0.0446  0.2391  0.5395  0.4794  4.0621  1.7148 7.0873  2.5919 -3.025166      3.107794  
1 1 1 -14 35 8  o 9.0504  1.9245 1.0101  0.2614  0.8754  0.4600  1.1872  0.6054  8.4824  2.5258 9.6184  2.9043 -1.135977      3.848993  
1 1 1 -14 35 9  o 4.2094  1.2618 0.0549  0.1308  0.1032  0.2548  0.0040  0.2689  4.3630  1.8014 4.0559  1.7672 0.3070769      2.523560  
1 1 1 -14 35 10 o 10.102  2.3594 1.5949  0.4280  1.9886  0.7534  1.0770  0.9911  11.771  3.1410 8.4333  3.5217 3.338057       4.718881  
1 1 1 -14 36 1  o 15.800  4.4225 6.2322  1.5052  6.5737  2.7737  5.8270  3.2914  16.958  6.2313 14.642  6.2774 2.316392       8.845061  
1 1 1 -14 36 2  o 7.9740  1.9990 0.5699  0.2220  0.2358  0.3024  1.4927  0.8352  5.2928  2.0306 10.655  3.4440 -5.362568      3.998047  
1 1 1 -14 36 3  o 8.2260  1.9209 0.7817  0.2505  0.6631  0.4214  0.9556  0.6177  7.5962  2.4454 8.8557  2.9630 -1.259519      3.841770  
1 1 1 -14 36 4  f 16.716  3.3348 4.5636  0.8431  5.1656  1.6166  3.9073  1.7623  18.593  4.4085 14.840  5.0048 3.753043       6.669546  
1 1 1 -14 36 5  o 14.266  2.8673 2.9732  0.6048  3.8313  1.3538  2.2803  1.0932  16.072  4.1750 12.461  3.9313 3.610944       5.734626  
1 1 1 -14 36 6  o 6.6218  1.7897 0.3886  0.2515  0.7053  0.4786  0.0379  0.5299  7.6806  2.6080 5.5630  2.4516 2.117563       3.579364  
1 1 1 -14 36 7  f 7.5197  1.5791 0.6022  0.1507  0.4454  0.2134  0.9795  0.5135  6.2828  1.6694 8.7566  2.6810 -2.473814      3.158226  
1 1 1 -14 36 8  o 5.1357  1.4366 0.2179  0.1352  0.2201  0.1946  0.2130  0.4429  4.6712  1.6569 5.6002  2.3473 -0.9289794     2.873138  
1 1 1 -14 37 1  f 7.6714  1.8007 0.7015  0.2279  0.7537  0.3931  0.6295  0.5422  7.9435  2.3266 7.3993  2.7489 0.5441566      3.601323  
1 1 1 -14 37 2  o 10.284  2.2455 1.4078  0.3524  1.1424  0.6171  1.7612  0.8215  9.3566  2.9540 11.211  3.3828 -1.854826      4.491055  
1 1 1 -14 37 3  o 6.8858  1.7867 0.4912  0.1940  0.3470  0.2806  0.8142  0.6285  5.7023  1.9928 8.0692  2.9661 -2.366894      3.573393  
1 1 1 -14 37 4  o 12.106  3.0621 2.6993  0.6995  2.9980  1.2223  2.2996  1.6354  13.441  4.1405 10.772  4.5126 2.669204       6.124276  
1 1 1 -14 37 5  f 8.5143  2.2069 0.8976  0.3005  0.6443  0.4388  1.4483  0.9537  7.3008  2.4972 9.7278  3.6395 -2.426973      4.413896  
1 1 1 -14 37 6  o 11.543  1.8970 1.7352  0.3114  2.0054  0.5706  1.4105  0.6857  13.095  2.1786 9.9903  3.1061 3.104863       3.793989  
1 1 1 -14 37 7  o 7.4834  1.7735 0.7054  0.2122  0.5315  0.3527  0.9678  0.5325  6.5949  2.2389 8.3719  2.7511 -1.776940      3.546971  
1 1 1 -14 38 1  o 11.921  3.8721 5.9680  1.4999  6.0173  3.1783  5.9239  2.8403  11.619  5.4437 12.224  5.5081 -0.6050119     7.744215  
1 1 1 -14 38 2  f 11.810  3.1676 2.9503  0.7312  3.1100  1.4365  2.7848  1.4891  12.253  4.4861 11.368  4.4733 0.8843365      6.335211  
1 1 1 -14 38 3  o 8.8901  2.1489 1.1302  0.3249  1.1495  0.6663  1.1119  0.6341  8.9283  3.0756 8.8519  3.0020 0.7635021E-01  4.297806  
1 1 1 -14 38 4  o 9.4459  2.2783 1.3486  0.3542  1.1309  0.5998  1.6626  0.8648  8.8912  2.9197 10.001  3.4983 -1.109489      4.556627  
1 1 1 -13 0  1  o 30.625  1.7848 9.3223  0.7069  10.746  1.8960  8.4762  1.1270  32.347  2.9779 28.903  1.9682 0.000000       0.000000  
1 1 1 -13 0  2  o 32.473  2.3748 10.913  1.0541  9.4785  2.3763  12.057  1.8944  30.585  3.8419 34.361  2.7925 0.000000       0.000000  
1 1 1 -13 0  3  o 10.587  2.5975 1.1808  0.3137  0.5570  0.4390  2.7425  1.0992  6.1329  3.0214 15.041  4.2259 -0.000000      0.000000  
1 1 1 -13 0  4  o 13.306  2.4294 2.0917  0.3929  2.0827  0.8378  2.0997  0.7399  13.102  3.6965 13.510  3.1535 0.000000       0.000000  
1 1 1 -13 0  5  o 86.527  3.7355 76.147  4.5010  75.594  8.3916  76.787  9.7083  86.291  4.8954 86.763  5.6436 -0.000000      0.000000  
1 1 1 -13 0  6  o 7.7467  2.3422 0.7673  0.3367  1.4038  0.6297  0.0359  0.7236  10.505  3.4021 4.9887  3.2202 -0.000000      0.000000  
1 1 1 -13 0  7  o 60.537  2.4924 36.683  2.0401  40.061  4.9718  34.332  3.4597  62.780  3.9929 58.294  2.9840 0.000000       0.000000  
1 1 1 -13 0  8  o 125.415 3.3960 155.447 5.3241  146.682 8.1840  171.765 15.236  120.779 3.3939 130.051 5.8834 -0.000000      0.000000  
1 1 1 -13 0  9  o 116.744 3.4766 135.122 5.5455  118.921 9.4116  158.361 13.500  108.506 4.3521 124.983 5.4228 -0.000000      0.000000  
1 1 1 -13 0  10 o 14.995  2.0076 2.3503  0.3676  3.3226  0.9490  1.7355  0.6000  17.668  2.8805 12.322  2.7972 -0.000000      0.000000  
1 1 1 -13 0  11 o 5.9465  2.3947 0.2386  0.3619  -0.7036 1.0588  0.7278  0.5498  4.8831  3.3817 7.0099  3.3915 0.000000       0.000000  
1 1 1 -13 0  12 o 51.431  2.1808 26.822  1.5723  28.700  3.1871  24.992  3.1033  53.244  3.0131 49.618  3.1534 0.000000       0.000000  
1 1 1 -13 0  13 o 61.936  1.8604 38.625  1.6189  37.631  3.0849  39.722  3.4067  61.112  2.5334 62.760  2.7251 -0.000000      0.000000  
1 1 1 -13 0  14 o 12.889  3.2202 2.2094  0.5403  1.9002  1.1019  2.5069  1.0602  11.584  4.8035 14.194  4.2900 -0.000000      0.000000  
1 1 1 -13 0  15 o 9.3129  2.8949 1.0623  0.5169  2.1612  1.0087  -0.0928 1.0602  12.868  4.3807 5.7578  3.7858 -0.000000      0.000000  
1 1 1 -13 0  16 o 76.592  3.5880 61.803  3.2582  64.054  4.9974  57.585  9.3622  79.484  3.1544 73.700  6.4455 0.000000       0.000000  
1 1 1 -13 0  17 o 11.721  2.2441 1.5171  0.4715  1.5171  0.4715  1.5171  0.4715  11.721  2.2441 11.721  2.2441 0.000000       0.000000  
1 1 1 -13 0  18 o 9.5784  4.1828 1.3453  0.8268  1.3453  0.8268  1.3453  0.8268  9.5784  4.1828 9.5784  4.1828 0.000000       0.000000  
1 1 1 -13 0  19 o 55.034  2.9866 31.166  3.2669  31.166  3.2669  31.166  3.2669  55.034  2.9866 55.034  2.9866 0.000000       0.000000  
1 1 1 -13 0  20 o 104.691 6.4220 126.468 13.342  126.468 13.342  126.468 13.342  104.691 6.4220 104.691 6.4220 0.000000       0.000000  
1 1 1 -13 0  21 o 57.649  5.3021 38.752  6.0163  38.752  6.0163  38.752  6.0163  57.649  5.3021 57.649  5.3021 -0.000000      0.000000  
1 1 1 -13 0  22 o 6.0853  3.0526 0.5873  0.4513  0.5873  0.4513  0.5873  0.4513  6.0853  3.0526 6.0853  3.0526 0.000000       0.000000  
1 1 1 -13 0  23 o 28.629  3.4950 9.7224  1.9518  9.7224  1.9518  9.7224  1.9518  28.629  3.4950 28.629  3.4950 0.000000       0.000000  
1 1 1 -13 0  24 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -13 1  1  o 38.204  2.2676 14.903  0.9913  13.990  3.0811  15.336  1.4615  37.275  4.1330 39.134  1.8673 -1.859333      4.535216  
1 1 1 -13 1  2  o 109.920 2.4058 121.718 3.7253  112.142 7.5698  130.998 7.3351  105.623 3.5834 114.217 3.2111 -8.593361      4.811622  
1 1 1 -13 1  3  o 27.150  1.3364 7.3309  0.4614  7.5749  1.2673  7.1912  0.7257  27.493  2.3047 26.807  1.3535 0.6865253      2.672781  
1 1 1 -13 1  4  o 76.065  2.2392 57.462  2.3669  64.123  5.4677  52.377  4.1736  79.882  3.4224 72.247  2.8885 7.635857       4.478366  
1 1 1 -13 1  5  o 69.922  1.9569 48.959  1.9279  51.274  4.1085  46.913  3.6324  71.465  2.8745 68.378  2.6561 3.087135       3.913738  
1 1 1 -13 1  6  f 132.877 2.6063 177.077 4.8437  168.731 8.8009  187.292 10.772  129.485 3.3984 136.269 3.9526 -6.784012      5.212700  
1 1 1 -13 1  7  o 159.736 2.3648 256.427 5.3297  248.960 10.175  264.641 11.193  157.329 3.2336 162.143 3.4515 -4.813980      4.729587  
1 1 1 -13 1  8  o 43.974  1.1517 19.365  0.7153  19.360  1.3897  19.371  1.4740  43.970  1.5803 43.978  1.6758 -0.8468628E-02 2.303388  
1 1 1 -13 1  9  o 80.475  1.7429 64.954  1.9826  66.621  4.0605  63.362  3.8744  81.481  2.4917 79.469  2.4377 2.012039       3.485798  
1 1 1 -13 1  10 o 154.003 2.3491 238.484 5.1059  240.754 10.631  236.387 9.8240  154.676 3.4367 153.329 3.2036 1.346497       4.698256  
1 1 1 -13 1  11 o 164.176 2.7221 272.010 6.3200  274.995 12.670  269.040 12.611  165.079 3.8374 163.273 3.8618 1.806564       5.444201  
1 1 1 -13 1  12 o 58.959  1.8482 35.017  1.5323  32.924  3.1864  36.955  2.9517  57.241  2.7833 60.678  2.4323 -3.437527      3.696339  
1 1 1 -13 1  13 o 108.154 2.7389 118.359 4.1871  123.330 8.4085  113.428 8.3401  110.438 3.8069 105.871 3.9388 4.567680       5.477838  
1 1 1 -13 1  14 o 9.0991  1.8138 0.8495  0.2455  1.0361  0.5060  0.6736  0.4770  9.9606  2.5333 8.2375  2.5966 1.723011       3.627671  
1 1 1 -13 1  15 o 45.673  1.1267 20.926  0.7277  20.506  1.4351  21.357  1.4761  45.209  1.5872 46.136  1.5997 -0.9274750     2.253497  
1 1 1 -13 1  16 o 39.734  1.7583 15.855  0.9789  17.496  2.1777  14.515  1.7784  41.563  2.6198 37.905  2.3458 3.657642       3.516535  
1 1 1 -13 1  17 o 53.222  1.8221 27.827  1.3050  34.515  3.3767  23.613  2.1269  58.142  2.9039 48.303  2.2017 9.839386       3.644122  
1 1 1 -13 1  18 o 33.604  1.9127 11.634  0.9022  10.483  1.8532  12.725  1.7583  31.915  2.9033 35.294  2.4909 -3.379639      3.825402  
1 1 1 -13 1  19 o 16.913  2.0519 2.7896  0.4515  1.7025  0.7092  4.6940  1.2424  12.574  2.8805 21.251  2.9231 -8.677634      4.103846  
1 1 1 -13 1  20 o 11.436  2.1897 1.4452  0.3763  0.9671  0.7806  1.8902  0.7265  9.7225  3.3309 13.149  2.8433 -3.426104      4.379434  
1 1 1 -13 1  21 f 14.314  2.2203 2.2945  0.4250  2.0956  0.7269  2.5743  1.0232  13.753  2.7397 14.875  3.4947 -1.121773      4.440598  
1 1 1 -13 1  22 o 35.438  2.4352 14.687  1.2045  11.913  2.1479  18.228  2.7424  31.788  3.3786 39.088  3.5080 -7.300629      4.870386  
1 1 1 -13 1  23 o 15.220  1.8535 0.0000  0.0000  ?       ?       2.5116  0.5642  ?       ?      15.220  1.8535 ?              ?         
1 1 1 -13 1  24 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -13 2  1  o 51.343  2.0865 26.440  1.5141  25.152  2.9622  27.788  3.0973  50.063  2.9585 52.623  2.9430 -2.559654      4.172994  
1 1 1 -13 2  2  o 22.643  1.7846 5.0625  0.5421  5.5594  1.3719  4.7380  0.8963  23.538  2.9143 21.748  2.0605 1.789890       3.569127  
1 1 1 -13 2  3  o 47.031  2.7440 22.459  1.3881  21.757  4.7196  22.751  1.9664  46.404  5.0854 47.658  2.0630 -1.253941      5.487947  
1 1 1 -13 2  4  o 94.312  2.5149 89.399  3.1448  89.539  7.9245  89.307  5.2139  94.274  4.2029 94.350  2.7631 -0.7595825E-01 5.029811  
1 1 1 -13 2  5  o 41.394  1.6792 16.674  0.9043  19.394  2.4721  15.106  1.4259  43.954  2.8122 38.834  1.8359 5.119652       3.358387  
1 1 1 -13 2  6  o 108.582 2.4488 118.736 3.6882  118.240 8.3053  119.132 6.6343  108.297 3.8345 108.867 3.0469 -0.5705643     4.897696  
1 1 1 -13 2  7  o 51.233  1.8953 26.341  1.2945  26.414  3.2280  26.292  2.1613  51.254  3.1490 51.213  2.1101 0.4145432E-01  3.790619  
1 1 1 -13 2  8  o 140.617 2.2319 198.676 4.4293  202.630 9.2531  195.046 8.4964  141.932 3.2597 139.301 3.0497 2.630844       4.463856  
1 1 1 -13 2  9  o 12.155  1.7454 1.4453  0.2997  2.7049  0.7329  0.5738  0.5071  16.424  2.2312 7.8854  2.6847 8.538514       3.490806  
1 1 1 -13 2  10 o 41.294  1.3853 17.134  0.8051  18.095  1.5594  16.108  1.6646  42.500  1.8346 40.088  2.0762 2.412373       2.770584  
1 1 1 -13 2  11 o 104.564 2.6132 110.541 3.7419  112.232 6.5679  108.302 8.6963  105.624 3.1091 103.504 4.2009 2.119499       5.226321  
1 1 1 -13 2  12 o 127.411 3.6476 165.060 6.5715  166.873 13.312  163.293 12.978  128.086 5.1967 126.736 5.1201 1.350342       7.295245  
1 1 1 -13 2  13 o 41.805  1.3214 17.587  0.7725  18.309  1.4439  16.756  1.6613  42.742  1.6891 40.869  2.0325 1.872826       2.642761  
1 1 1 -13 2  14 o 57.112  1.6822 32.672  1.3538  30.698  2.5440  34.918  2.8937  55.283  2.3009 58.942  2.4547 -3.659000      3.364456  
1 1 1 -13 2  15 o 54.821  1.4486 30.157  1.1190  28.967  2.1102  31.501  2.3821  53.684  1.9654 55.958  2.1285 -2.274090      2.897138  
1 1 1 -13 2  16 o 60.596  2.1507 37.078  1.8163  34.516  3.2454  40.333  4.1248  58.323  2.7823 62.869  3.2804 -4.545902      4.301423  
1 1 1 -13 2  17 o 42.619  1.6498 18.445  0.9832  18.039  2.1346  18.791  1.8226  42.132  2.5332 43.106  2.1141 -0.9736176     3.299505  
1 1 1 -13 2  18 o 14.323  2.1659 2.1970  0.4262  1.9566  0.8507  2.4383  0.8541  13.489  3.1977 15.156  2.9221 -1.666239      4.331741  
1 1 1 -13 2  19 o 14.969  1.8524 2.3625  0.3791  2.9025  0.7797  1.8515  0.7378  16.827  2.3167 13.112  2.8912 3.715508       3.704839  
1 1 1 -13 2  20 o 10.536  1.9868 1.2110  0.3007  1.2859  0.6358  1.1438  0.5707  10.829  2.8836 10.243  2.7339 0.5861607      3.973532  
1 1 1 -13 2  21 o 27.272  1.7563 7.7697  0.6330  8.6933  1.6492  7.1944  1.0272  28.244  2.9196 26.300  1.9529 1.944813       3.512548  
1 1 1 -13 2  22 o 22.212  1.4229 4.9252  0.4171  7.1105  1.1561  3.6917  0.6525  25.654  2.2534 18.770  1.7383 6.883982       2.845897  
1 1 1 -13 2  23 o 5.9741  1.9343 0.0000  0.0000  ?       ?       0.3878  0.2634  ?       ?      5.9741  1.9343 ?              ?         
1 1 1 -13 2  24 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -13 3  1  o 53.099  1.5281 28.155  1.1416  26.698  2.1280  29.842  2.4630  51.626  2.0609 54.572  2.2566 -2.946354      3.056129  
1 1 1 -13 3  2  f 162.366 2.9905 266.690 6.5648  258.632 15.691  272.486 11.287  160.049 4.9020 164.683 3.4268 -4.633911      5.981067  
1 1 1 -13 3  3  o 91.135  2.3701 82.975  2.9769  86.956  6.9492  79.991  5.2079  92.987  3.7367 89.283  2.9165 3.703506       4.740108  
1 1 1 -13 3  4  f 65.373  1.9358 42.996  1.7560  41.782  3.9166  43.983  3.1833  64.509  3.0357 66.237  2.4030 -1.727173      3.871627  
1 1 1 -13 3  5  o 113.570 2.7025 129.730 4.2381  131.586 9.7376  128.299 7.5042  114.186 4.2639 112.954 3.3218 1.232368       5.405088  
1 1 1 -13 3  6  o 106.242 2.8599 113.730 4.2447  115.893 9.3837  111.943 7.7506  107.079 4.3816 105.405 3.6766 1.674347       5.719803  
1 1 1 -13 3  7  o 70.697  2.3978 49.813  2.2874  53.054  5.6620  47.617  3.8378  72.535  3.9029 68.858  2.7867 3.677094       4.795678  
1 1 1 -13 3  8  o 74.789  1.9866 56.153  2.0995  57.313  4.3192  55.056  4.0855  75.534  2.8591 74.043  2.7589 1.490746       3.973129  
1 1 1 -13 3  9  o 96.550  2.6687 93.064  3.4477  98.642  8.6777  89.386  5.7205  98.794  4.3918 94.305  3.0330 4.489113       5.337316  
1 1 1 -13 3  10 o 95.442  2.3992 91.902  3.1748  89.528  7.1047  93.819  5.7394  94.256  3.7688 96.629  2.9698 -2.372902      4.798342  
1 1 1 -13 3  11 o 8.0675  2.1421 0.4279  0.3388  0.0311  0.8391  0.6968  0.5684  7.5758  3.2057 8.5591  2.8422 -0.9833570     4.284199  
1 1 1 -13 3  12 o 59.508  1.7767 35.434  1.4522  36.445  3.4034  34.681  2.5332  60.214  2.8261 58.802  2.1540 1.411480       3.553346  
1 1 1 -13 3  13 o 62.068  1.4442 38.670  1.2559  38.390  2.7200  38.910  2.3332  61.843  2.1991 62.292  1.8728 -0.4498367     2.888487  
1 1 1 -13 3  14 o 48.028  1.2156 23.054  0.8121  23.805  1.8329  22.457  1.4580  48.715  1.8812 47.340  1.5399 1.374828       2.431139  
1 1 1 -13 3  15 o 51.584  1.2662 26.717  0.8953  26.679  1.5648  26.768  2.0923  51.572  1.5171 51.596  2.0276 -0.2407837E-01 2.532359  
1 1 1 -13 3  16 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -13 3  17 o 42.750  1.7890 18.550  1.0640  18.857  2.3862  18.303  1.9202  42.997  2.7748 42.502  2.2589 0.4958763      3.578030  
1 1 1 -13 3  18 o 60.254  2.7414 38.321  2.3180  36.565  4.8912  39.904  4.4061  58.705  4.1660 61.804  3.5646 -3.099583      5.482826  
1 1 1 -13 3  19 o 71.605  3.0395 56.289  2.9506  52.148  6.8103  59.455  5.2063  68.245  4.9896 74.965  3.4725 -6.719620      6.079024  
1 1 1 -13 3  20 o 12.748  2.0558 1.8066  0.3630  1.3675  0.8595  2.1276  0.6284  11.156  3.4793 14.339  2.1910 -3.182818      4.111677  
1 1 1 -13 3  21 o 29.330  1.5278 9.0076  0.6309  10.373  1.3350  7.7841  1.1961  31.456  2.1220 27.203  2.1984 4.252993       3.055499  
1 1 1 -13 3  22 o 26.664  2.9394 9.0311  1.1006  10.306  2.4234  7.9708  2.0163  28.169  4.3015 25.159  4.0072 3.010344       5.878813  
1 1 1 -13 3  23 o 8.7004  2.1444 0.0000  0.0000  ?       ?       0.8735  0.3712  ?       ?      8.7004  2.1444 ?              ?         
1 1 1 -13 3  24 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -13 4  1  o 54.537  1.8037 29.782  1.3825  29.238  2.5829  30.409  2.9747  54.010  2.3912 55.063  2.7012 -1.052750      3.607473  
1 1 1 -13 4  2  o 85.810  2.0736 73.760  2.4514  72.910  4.3165  74.877  5.6734  85.277  2.5309 86.343  3.2854 -1.065956      4.147192  
1 1 1 -13 4  3  o 55.021  1.6487 30.347  1.2785  30.458  2.4433  30.226  2.6817  55.132  2.2159 54.910  2.4419 0.2224655      3.297415  
1 1 1 -13 4  4  o 116.737 2.1565 136.873 3.5592  138.316 7.0561  135.405 7.1819  117.365 3.0060 116.110 3.0927 1.255569       4.312925  
1 1 1 -13 4  5  o 30.651  1.1909 9.4246  0.5150  8.7412  1.0352  10.101  1.0247  29.542  1.7522 31.760  1.6132 -2.218885      2.381711  
1 1 1 -13 4  6  o 80.223  2.3119 64.466  2.6020  68.563  5.7117  61.037  4.7791  82.526  3.4606 77.921  3.0666 4.604767       4.623825  
1 1 1 -13 4  7  o 158.552 3.5877 254.903 8.0225  254.497 15.385  255.344 16.764  158.514 4.8529 158.590 5.2854 -0.7638550E-01 7.175334  
1 1 1 -13 4  8  o 129.396 2.3573 168.283 4.1232  169.592 9.9901  167.363 7.0210  129.689 3.8516 129.102 2.7192 0.5877838      4.714697  
1 1 1 -13 4  9  o 36.342  1.8656 13.507  0.9270  11.369  2.0385  15.289  1.7000  33.634  3.0305 39.051  2.1767 -5.417461      3.731215  
1 1 1 -13 4  10 o 27.656  1.9701 7.3066  0.6912  9.1522  2.0140  6.3421  1.0524  30.159  3.3389 25.153  2.0920 5.006203       3.940143  
1 1 1 -13 4  11 o 123.254 3.4988 154.063 6.0821  150.926 11.599  157.522 12.787  122.007 4.7535 124.502 5.1354 -2.494881      6.997698  
1 1 1 -13 4  12 o 69.678  2.8852 50.857  2.3813  43.831  6.8389  54.610  3.6535  65.610  5.2118 73.747  2.4770 -8.136894      5.770450  
1 1 1 -13 4  13 o 163.013 4.1489 272.737 9.4866  276.807 20.558  269.250 17.615  163.829 6.2743 162.197 5.4301 1.632690       8.297799  
1 1 1 -13 4  14 o 91.056  2.5726 83.955  3.1146  83.728  7.7849  84.107  5.1918  90.740  4.2897 91.372  2.8410 -0.6321335     5.145186  
1 1 1 -13 4  15 o 49.586  2.0454 25.377  1.3257  22.548  3.2882  27.287  2.2211  47.095  3.4910 52.076  2.1326 -4.981171      4.090854  
1 1 1 -13 4  16 o 31.668  1.5776 10.073  0.6511  10.373  1.7095  9.8880  1.0516  31.979  2.6728 31.357  1.6768 0.6222095      3.155231  
1 1 1 -13 4  17 o 78.815  3.8064 67.847  3.7231  63.062  10.083  70.649  5.9027  74.983  6.7234 82.647  3.5710 -7.664284      7.612879  
1 1 1 -13 4  18 o 23.914  1.5926 5.7747  0.5331  6.4375  1.1937  5.2398  0.9634  25.120  2.3761 22.709  2.1212 2.411129       3.185170  
1 1 1 -13 4  19 o 6.5114  1.7926 0.1827  0.2582  0.5457  0.4900  -0.2215 0.5456  7.5989  2.6357 5.4239  2.4303 2.174943       3.585150  
1 1 1 -13 4  20 o 42.250  2.1728 19.174  1.2072  18.658  3.0277  19.515  2.0077  41.178  3.6764 43.321  2.3172 -2.142956      4.345687  
1 1 1 -13 4  21 o 7.4835  1.8203 0.5565  0.2323  0.7081  0.5115  0.4303  0.4256  8.1794  2.6963 6.7875  2.4462 1.391922       3.640594  
1 1 1 -13 4  22 o 17.650  2.4996 3.8507  0.6038  3.2601  1.2916  4.3692  1.1340  15.722  4.0749 19.579  2.8960 -3.857402      4.999141  
1 1 1 -13 4  23 o 12.590  2.2957 0.0000  0.0000  ?       ?       1.8335  0.5566  ?       ?      12.590  2.2957 ?              ?         
1 1 1 -13 5  1  o 14.565  1.4640 2.1213  0.2996  1.7683  0.5683  2.5148  0.6336  13.285  2.1390 15.845  1.9994 -2.560107      2.927921  
1 1 1 -13 5  2  o 38.845  1.5794 15.087  0.8248  14.936  1.3900  15.307  2.0286  38.621  1.7996 39.069  2.5962 -0.4474182     3.158882  
1 1 1 -13 5  3  o 128.388 2.2709 165.469 4.1043  163.541 7.7497  167.641 8.7254  127.624 3.0361 129.152 3.3779 -1.527847      4.541875  
1 1 1 -13 5  4  o 52.573  1.7992 27.790  1.3067  28.247  2.3373  27.211  2.9636  53.085  2.2015 52.061  2.8463 1.023956       3.598352  
1 1 1 -13 5  5  o 178.883 2.0849 320.954 5.2075  327.622 11.545  315.474 9.4868  180.498 3.1980 177.268 2.6758 3.229706       4.169783  
1 1 1 -13 5  6  o 39.172  1.1452 15.371  0.6339  15.524  1.2429  15.211  1.2935  39.373  1.5784 38.971  1.6595 0.4023170      2.290308  
1 1 1 -13 5  7  o 82.927  2.0040 69.062  2.3167  69.140  5.1357  68.999  4.2208  82.934  3.0962 82.919  2.5451 0.1496124E-01  4.008012  
1 1 1 -13 5  8  o 54.674  1.5925 29.994  1.2269  33.848  2.5216  26.342  2.3895  58.102  2.1700 51.246  2.3314 6.856167       3.185051  
1 1 1 -13 5  9  o 84.341  1.8570 71.556  2.2058  67.894  4.5600  74.987  4.2724  82.228  2.7728 86.453  2.4710 -4.225166      3.714012  
1 1 1 -13 5  10 o 80.288  1.6791 64.581  1.8920  63.430  3.5123  65.925  4.1010  79.531  2.2081 81.045  2.5301 -1.513962      3.358165  
1 1 1 -13 5  11 o 61.368  1.8263 35.139  1.4296  28.025  2.1589  49.083  4.2320  52.872  2.0416 69.865  3.0287 -16.99326      3.652546  
1 1 1 -13 5  12 o 36.888  1.5578 13.971  0.7715  11.813  1.7792  15.624  1.3623  34.290  2.5944 39.486  1.7250 -5.196293      3.115515  
1 1 1 -13 5  13 o 54.005  1.7049 29.243  1.2989  27.869  2.4683  30.770  2.7417  52.675  2.3429 55.335  2.4774 -2.659710      3.409805  
1 1 1 -13 5  14 o 29.996  1.5278 8.9770  0.6338  9.5444  1.4705  8.5472  1.1138  30.808  2.3866 29.183  1.9082 1.624491       3.055648  
1 1 1 -13 5  15 o 19.253  2.3043 3.9213  0.5641  3.4021  1.3932  4.2746  0.9478  17.906  3.9933 20.600  2.3005 -2.694115      4.608526  
1 1 1 -13 5  16 o 7.5034  1.7622 0.5024  0.2080  0.8095  0.5477  0.3144  0.3352  8.9400  2.7752 6.0668  2.1725 2.873113       3.524381  
1 1 1 -13 5  17 o 48.358  2.3130 24.314  1.5359  22.294  3.4475  25.937  2.7699  46.321  3.7213 50.395  2.7482 -4.073757      4.626054  
1 1 1 -13 5  18 o 55.165  3.3502 33.494  2.2192  30.843  6.2739  34.945  3.4339  52.148  6.0155 58.183  2.9510 -6.034531      6.700332  
1 1 1 -13 5  19 o 13.697  2.2940 2.0538  0.4368  2.0987  0.9220  2.0134  0.8301  13.808  3.3647 13.587  3.1191 0.2213335      4.588025  
1 1 1 -13 5  20 o 34.740  1.7530 12.686  0.8545  13.517  1.6412  11.784  1.7828  36.055  2.2760 33.425  2.6669 2.629280       3.506067  
1 1 1 -13 5  21 o 14.480  1.9570 2.1060  0.3441  3.3714  1.0621  1.4996  0.5090  17.208  3.2057 11.753  2.2457 5.454509       3.914010  
1 1 1 -13 5  22 o 14.589  1.6236 2.3590  0.3197  2.2106  0.7002  2.4838  0.5884  13.904  2.6141 15.274  1.9263 -1.369827      3.247130  
1 1 1 -13 5  23 o 12.126  2.8304 0.0000  0.0000  ?       ?       1.8328  0.6746  ?       ?      12.126  2.8304 ?              ?         
1 1 1 -13 6  1  o 49.355  1.3524 24.322  0.9397  23.033  1.7571  25.805  2.0199  47.957  1.8320 50.754  1.9898 -2.797272      2.704727  
1 1 1 -13 6  2  o 80.769  2.1829 63.545  2.2325  73.004  6.3737  58.445  3.4361  85.175  3.7415 76.363  2.2498 8.812225       4.365869  
1 1 1 -13 6  3  o 68.116  2.0237 46.570  1.9415  46.770  4.1012  46.391  3.6869  68.241  3.0049 67.991  2.7113 0.2498779      4.047304  
1 1 1 -13 6  4  o 100.711 2.6382 100.613 3.5242  109.862 9.1137  94.781  5.7462  104.290 4.3694 97.131  2.9580 7.158852       5.276474  
1 1 1 -13 6  5  o 71.958  1.7091 51.753  1.7249  54.564  3.7841  49.399  3.1696  73.732  2.5661 70.184  2.2580 3.547409       3.418167  
1 1 1 -13 6  6  o 59.839  1.5118 35.903  1.2784  38.012  2.5881  33.843  2.5261  61.579  2.1015 58.099  2.1740 3.479874       3.023642  
1 1 1 -13 6  7  o 41.951  1.1186 17.520  0.6580  18.996  1.4548  16.302  1.2013  43.551  1.6702 40.351  1.4886 3.199543       2.237288  
1 1 1 -13 6  8  o 24.026  1.5369 5.7373  0.5180  6.6043  1.1491  5.0257  0.9431  25.663  2.2389 22.390  2.1061 3.272470       3.073804  
1 1 1 -13 6  9  o 45.311  1.3709 20.383  0.8676  18.547  1.5544  22.703  1.9635  43.029  1.8062 47.594  2.0628 -4.564617      2.741842  
1 1 1 -13 6  10 o 152.956 2.4378 235.554 5.2716  231.400 10.344  239.872 10.751  151.592 3.4116 154.319 3.4832 -2.727402      4.875669  
1 1 1 -13 6  11 o 162.506 2.8384 267.179 6.3927  261.822 14.350  271.482 11.528  160.851 4.4607 164.161 3.5113 -3.309677      5.676879  
1 1 1 -13 6  12 o 70.495  1.7207 49.402  1.6423  52.899  4.0408  47.007  2.7669  72.529  2.7857 68.461  2.0208 4.068573       3.441431  
1 1 1 -13 6  13 o 79.940  2.2267 64.255  2.4545  65.593  5.6740  63.235  4.3257  80.594  3.5201 79.287  2.7279 1.307007       4.453354  
1 1 1 -13 6  14 o 21.615  1.8406 4.8009  0.5461  3.8214  1.1546  5.6797  1.0360  19.458  2.9669 23.772  2.1790 -4.314442      3.681117  
1 1 1 -13 6  15 o 20.379  2.0117 4.1716  0.5579  4.3834  1.3472  4.0219  0.9524  20.784  3.2410 19.975  2.3839 0.8085003      4.023339  
1 1 1 -13 6  16 o 34.563  1.8263 12.096  0.8512  12.203  2.0726  12.022  1.4443  34.611  2.9940 34.515  2.0923 0.9586334E-01  3.652686  
1 1 1 -13 6  17 o 30.459  1.6745 9.2695  0.6995  10.619  1.6942  8.3201  1.1913  32.258  2.6260 28.661  2.0783 3.597094       3.348936  
1 1 1 -13 6  18 o 18.021  2.1845 3.2821  0.4197  3.8231  1.4589  3.0636  0.5891  18.638  4.0279 17.404  1.6925 1.234280       4.369031  
1 1 1 -13 6  19 o 20.938  1.6014 4.7087  0.4165  3.7968  1.0810  5.2803  0.6776  19.043  2.8383 22.833  1.4839 -3.789499      3.202777  
1 1 1 -13 6  20 o 12.736  2.0143 1.6363  0.3394  0.9001  0.5324  2.9307  0.9362  9.1327  2.7167 16.340  2.9747 -7.207240      4.028553  
1 1 1 -13 6  21 o 19.458  1.7330 4.0632  0.4542  3.8801  1.0794  4.1962  0.7843  18.855  2.8623 20.061  1.9547 -1.206699      3.466094  
1 1 1 -13 6  22 o 15.620  1.6203 2.6152  0.3501  3.3092  0.8355  2.1148  0.6026  17.285  2.4168 13.955  2.1589 3.329422       3.240638  
1 1 1 -13 6  23 o 14.477  3.1313 0.0000  0.0000  ?       ?       2.7284  0.8810  ?       ?      14.477  3.1313 ?              ?         
1 1 1 -13 7  1  f 71.314  1.8529 50.975  1.8495  50.402  3.4040  51.658  4.0499  70.895  2.4007 71.734  2.8229 -0.8392181     3.705713  
1 1 1 -13 7  2  o 102.608 2.7869 106.378 4.0139  101.774 8.4934  110.504 7.6105  100.438 4.2282 104.778 3.6317 -4.340073      5.573774  
1 1 1 -13 7  3  f 94.872  3.0723 91.225  4.1007  99.874  8.0912  82.337  8.3148  99.506  4.0657 90.239  4.6071 9.267616       6.144529  
1 1 1 -13 7  4  f 59.352  1.7028 35.260  1.4078  34.556  2.5428  36.134  3.1538  58.708  2.1657 59.997  2.6283 -1.289009      3.405586  
1 1 1 -13 7  5  o 24.372  1.4266 5.9424  0.4907  6.5046  1.0255  5.4265  0.9411  25.475  2.0126 23.268  2.0223 2.207069       2.853138  
1 1 1 -13 7  6  o 138.216 2.7647 192.416 5.3942  198.783 11.276  186.577 10.341  140.374 4.0165 136.058 3.8002 4.315857       5.529326  
1 1 1 -13 7  7  o 101.160 2.3827 102.669 3.3995  94.257  6.4334  112.094 7.2085  96.788  3.3235 105.532 3.4153 -8.743683      4.765473  
1 1 1 -13 7  8  o 69.355  1.5981 48.220  1.5665  47.352  3.0557  49.132  3.2143  68.718  2.2233 69.992  2.2962 -1.273613      3.196219  
1 1 1 -13 7  9  o 120.660 2.3280 146.380 3.9702  143.943 7.7558  148.935 8.1342  119.642 3.2412 121.678 3.3425 -2.035706      4.655964  
1 1 1 -13 7  10 o 51.341  1.4010 26.405  1.0159  24.356  1.9759  28.573  2.0909  49.291  2.0043 53.391  1.9581 -4.100060      2.802029  
1 1 1 -13 7  11 o 146.915 3.3287 217.577 6.7463  209.897 11.835  227.758 15.689  144.148 4.1053 149.683 5.2408 -5.534653      6.657310  
1 1 1 -13 7  12 o 11.855  1.5974 1.4538  0.2575  1.5636  0.5432  1.3548  0.4895  12.283  2.2964 11.426  2.2211 0.8563433      3.194864  
1 1 1 -13 7  13 o 38.457  1.8028 14.950  0.8325  14.601  2.4509  15.130  1.2608  38.057  3.2200 38.857  1.6223 -0.8003654     3.605599  
1 1 1 -13 7  14 o 8.2083  1.8471 0.6609  0.2435  0.7831  0.4824  0.5363  0.4918  8.7518  2.5818 7.6649  2.6423 1.086888       3.694276  
1 1 1 -13 7  15 o 51.190  2.1863 26.506  1.5730  27.542  3.3986  25.613  2.9283  52.079  3.2629 50.301  2.9108 1.778019       4.372609  
1 1 1 -13 7  16 o 41.731  2.1830 17.739  1.2304  17.945  2.9853  17.595  2.0929  41.796  3.5713 41.666  2.5116 0.1295204      4.366025  
1 1 1 -13 7  17 o 63.171  2.7775 41.551  2.4061  44.017  5.6938  39.747  4.1671  64.391  4.4212 61.950  3.3632 2.440804       5.555055  
1 1 1 -13 7  18 o 29.926  1.3357 9.0307  0.5411  9.4884  1.3229  8.7140  0.9155  30.490  2.1695 29.363  1.5589 1.126434       2.671443  
1 1 1 -13 7  19 o 28.107  1.6802 8.2615  0.6133  7.7866  1.5652  8.5675  1.0085  27.215  2.8756 29.000  1.7388 -1.784414      3.360430  
1 1 1 -13 7  20 o 30.387  1.7769 9.7293  0.7415  9.6751  1.7110  9.7707  1.3086  30.097  2.8425 30.676  2.1330 -0.5784187     3.553780  
1 1 1 -13 7  21 o 22.757  1.3933 5.3950  0.4476  5.7914  0.9402  5.0349  0.8542  23.541  1.9969 21.974  1.9436 1.566334       2.786611  
1 1 1 -13 7  22 o 18.769  1.3655 3.7069  0.3563  4.6955  0.8294  2.9625  0.6245  20.885  1.9855 16.653  1.8751 4.231939       2.730964  
1 1 1 -13 7  23 o 11.821  3.2997 0.0000  0.0000  ?       ?       1.9360  0.8095  ?       ?      11.821  3.2997 ?              ?         
1 1 1 -13 8  1  o 71.649  1.9792 51.632  1.9950  53.001  3.8043  50.122  4.1946  72.668  2.6176 70.630  2.9694 2.038116       3.958442  
1 1 1 -13 8  2  o 36.053  1.2756 12.963  0.6478  14.490  1.3900  11.631  1.2132  38.031  1.8275 34.074  1.7803 3.956451       2.551296  
1 1 1 -13 8  3  o 78.643  2.1811 62.184  2.4252  61.130  4.8783  63.226  4.8227  77.974  3.1281 79.311  3.0403 -1.337090      4.362201  
1 1 1 -13 8  4  o 132.174 2.3899 175.489 4.4495  182.253 9.4828  169.509 8.3830  134.533 3.5243 129.816 3.2288 4.716415       4.779759  
1 1 1 -13 8  5  o 61.982  1.5980 38.506  1.3774  38.712  3.0852  38.340  2.4883  62.114  2.4835 61.851  2.0116 0.2628517      3.195966  
1 1 1 -13 8  6  o 36.336  1.2580 13.304  0.6399  14.381  1.2213  12.120  1.3441  37.895  1.6115 34.778  1.9323 3.117310       2.516099  
1 1 1 -13 8  7  o 91.403  1.4931 83.110  1.8668  88.092  4.4651  79.530  3.2080  93.707  2.3825 89.098  1.8002 4.609055       2.986123  
1 1 1 -13 8  8  o 89.248  2.1897 80.271  2.6693  81.446  4.6597  78.696  6.2491  90.084  2.5863 88.412  3.5341 1.671913       4.379319  
1 1 1 -13 8  9  o 111.594 1.7245 123.608 2.3903  129.555 6.8465  120.418 3.6724  113.537 3.0151 109.650 1.6746 3.887085       3.448921  
1 1 1 -13 8  10 o 140.766 3.1867 200.409 6.3249  195.517 12.024  205.839 13.344  139.025 4.3244 142.508 4.6819 -3.482178      6.373449  
1 1 1 -13 8  11 o 39.542  1.2044 15.664  0.6730  15.649  1.3168  15.680  1.3767  39.525  1.6657 39.560  1.7400 -0.3586960E-01 2.408778  
1 1 1 -13 8  12 o 61.737  1.6121 38.262  1.4062  40.866  2.8636  35.750  2.7628  63.804  2.2441 59.669  2.3151 4.134449       3.224233  
1 1 1 -13 8  13 o 21.426  1.9847 4.6572  0.5805  4.3620  1.3387  4.8832  1.0250  20.800  3.2179 22.051  2.3242 -1.250624      3.969488  
1 1 1 -13 8  14 o 29.789  1.7165 8.8579  0.6949  9.4353  1.6915  8.4553  1.1794  30.574  2.7663 29.005  2.0332 1.569355       3.433070  
1 1 1 -13 8  15 o 39.405  2.0128 15.695  1.0752  15.917  2.5914  15.537  1.8376  39.562  3.2751 39.248  2.3410 0.3145065      4.025680  
1 1 1 -13 8  16 o 39.024  2.0806 15.666  0.9961  15.026  2.8142  16.017  1.5419  38.192  3.6843 39.856  1.9344 -1.664024      4.161234  
1 1 1 -13 8  17 o 25.227  1.5822 6.4551  0.5601  6.6666  1.2180  6.2750  1.0370  25.581  2.3806 24.872  2.0846 0.7092133      3.164318  
1 1 1 -13 8  18 o 8.4768  1.7596 0.7468  0.2294  0.5450  0.4573  0.9499  0.4604  7.5157  2.5494 9.4379  2.4260 -1.922228      3.519256  
1 1 1 -13 8  19 o 32.020  1.9294 10.637  0.8261  11.351  2.0764  10.164  1.3719  32.640  3.1808 31.400  2.1846 1.239759       3.858737  
1 1 1 -13 8  20 o 32.187  2.2672 11.324  0.7648  11.115  2.6248  11.410  1.0794  30.977  4.2367 33.397  1.6160 -2.419888      4.534414  
1 1 1 -13 8  21 o 10.370  1.9818 1.2180  0.2977  1.2744  0.5918  1.1609  0.5992  10.616  2.7616 10.124  2.8431 0.4915657      3.963521  
1 1 1 -13 8  22 o 15.162  1.4557 2.5500  0.2742  2.3521  0.7024  2.6768  0.4498  14.279  2.5517 16.044  1.4018 -1.765497      2.911380  
1 1 1 -13 8  23 o 5.4684  2.0309 0.0000  0.0000  ?       ?       0.2973  0.2959  ?       ?      5.4684  2.0309 ?              ?         
1 1 1 -13 9  1  o 86.344  2.4471 75.062  2.9716  74.900  6.3218  75.205  5.6072  86.221  3.6661 86.467  3.2424 -0.2456436     4.894211  
1 1 1 -13 9  2  o 26.519  1.4768 6.9982  0.5500  6.2222  1.0086  7.9290  1.2098  24.916  2.0240 28.122  2.1510 -3.206366      2.953513  
1 1 1 -13 9  3  f 78.394  2.0813 61.562  2.2989  57.880  4.3172  65.755  4.9173  75.907  2.8437 80.880  3.0398 -4.972916      4.162615  
1 1 1 -13 9  4  o 89.925  1.7510 80.791  1.9308  82.288  5.5889  80.001  2.9499  90.474  3.0887 89.376  1.6503 1.098167       3.501910  
1 1 1 -13 9  5  o 112.571 2.1588 124.173 2.5650  134.916 9.2569  120.055 3.5482  115.650 4.0021 109.492 1.6203 6.158524       4.317678  
1 1 1 -13 9  6  o 62.634  1.7161 39.205  1.5013  41.037  3.3484  37.716  2.7217  63.938  2.6184 61.329  2.2189 2.609394       3.432170  
1 1 1 -13 9  7  o 65.832  1.8921 43.507  1.7603  43.724  3.6052  43.300  3.4399  65.987  2.7317 65.677  2.6188 0.3097916      3.784222  
1 1 1 -13 9  8  o 25.862  1.3254 6.7531  0.4755  6.2078  1.0396  7.2127  0.8762  24.887  2.0886 26.838  1.6323 -1.950829      2.650837  
1 1 1 -13 9  9  o 92.542  1.8821 85.721  2.4323  83.053  4.4146  88.994  5.4165  90.976  2.4263 94.107  2.8778 -3.131615      3.764139  
1 1 1 -13 9  10 o 18.822  1.4714 3.5395  0.3858  3.6770  0.8676  3.4293  0.6948  19.146  2.2657 18.499  1.8779 0.6471272      2.942827  
1 1 1 -13 9  11 o 132.309 2.9324 177.172 5.4679  178.484 10.465  175.736 11.451  132.897 3.9373 131.720 4.3467 1.177643       5.864799  
1 1 1 -13 9  12 o 93.008  2.1859 87.209  2.8702  88.741  5.5898  85.591  5.8993  93.874  2.9773 92.142  3.2012 1.731438       4.371715  
1 1 1 -13 9  13 o 98.271  2.4208 97.681  3.3458  95.260  7.0572  99.863  6.3620  97.049  3.6359 99.494  3.1972 -2.444237      4.841668  
1 1 1 -13 9  14 o 38.447  1.3367 14.951  0.7182  16.230  1.3660  13.532  1.5147  40.210  1.6985 36.684  2.0645 3.526440       2.673437  
1 1 1 -13 9  15 o 31.060  1.5697 9.5174  0.6430  10.759  1.6983  8.7606  1.0348  32.603  2.6046 29.517  1.7529 3.086153       3.139487  
1 1 1 -13 9  16 o 39.395  2.2401 15.799  1.2041  16.482  2.8791  15.309  2.0696  39.990  3.5998 38.801  2.6670 1.188503       4.480124  
1 1 1 -13 9  17 o 48.150  3.3408 25.447  1.7982  23.318  5.5922  26.457  2.6505  45.448  6.1523 50.851  2.6062 -5.403080      6.681541  
1 1 1 -13 9  18 o 43.442  1.7444 19.383  1.0698  19.909  2.2302  18.898  2.0563  43.974  2.5358 42.909  2.3960 1.065052       3.488719  
1 1 1 -13 9  19 o 38.731  2.1104 15.925  1.1348  15.511  2.5162  16.265  2.0670  38.023  3.3088 39.439  2.6205 -1.415821      4.220825  
1 1 1 -13 9  20 o 16.314  1.5579 2.9057  0.3149  2.3898  0.7794  3.2554  0.5283  14.763  2.7425 17.864  1.4788 -3.101639      3.115783  
1 1 1 -13 9  21 o 17.623  1.9697 3.4962  0.4640  3.1146  1.0187  3.8154  0.8520  16.347  3.2308 18.898  2.2541 -2.550871      3.939401  
1 1 1 -13 9  22 o 11.868  2.1445 1.7343  0.3473  1.7292  0.9062  1.7376  0.5630  11.420  3.5747 12.317  2.3700 -0.8965111     4.289042  
1 1 1 -13 9  23 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -13 10 1  o 142.609 2.3292 204.835 4.6231  202.329 10.262  206.889 8.4135  141.726 3.6202 143.493 2.9317 -1.767136      4.658411  
1 1 1 -13 10 2  o 94.791  1.7341 89.015  1.9929  93.785  5.9304  86.601  3.0015  96.590  3.0699 92.992  1.6138 3.598045       3.468224  
1 1 1 -13 10 3  o 36.868  1.1963 13.795  0.6113  11.672  1.2908  15.704  1.1611  34.131  1.8910 39.605  1.4659 -5.473415      2.392592  
1 1 1 -13 10 4  o 103.483 3.3830 109.423 4.2235  111.619 6.4420  105.241 12.264  105.382 3.0565 101.584 6.0362 3.798187       6.765946  
1 1 1 -13 10 5  o 53.797  1.5418 28.974  1.1712  26.770  2.2559  31.354  2.4359  51.672  2.1829 55.921  2.1780 -4.249355      3.083580  
1 1 1 -13 10 6  o 111.709 2.2474 125.124 3.4330  128.026 8.1280  123.003 5.9432  112.736 3.6049 110.682 2.6848 2.053963       4.494799  
1 1 1 -13 10 7  o 27.228  1.5244 7.4300  0.5868  7.6874  1.1953  7.1819  1.1526  27.691  2.1583 26.765  2.1532 0.9256840      3.048710  
1 1 1 -13 10 8  o 40.193  1.4480 16.103  0.8049  15.487  1.4184  16.912  1.8608  39.319  1.8038 41.067  2.2656 -1.747597      2.895977  
1 1 1 -13 10 9  o 94.285  2.5062 89.436  3.2579  88.451  5.7489  90.725  7.5190  93.778  3.0652 94.792  3.9661 -1.014290      5.012463  
1 1 1 -13 10 10 o 125.914 3.0061 160.211 5.3511  154.181 10.516  166.458 10.895  123.500 4.2577 128.327 4.2448 -4.827072      6.012184  
1 1 1 -13 10 11 o 15.564  1.7997 2.5282  0.3554  2.7125  0.5929  2.2524  0.8870  16.450  1.8019 14.678  3.1159 1.772926       3.599409  
1 1 1 -13 10 12 o 68.037  1.8466 46.387  1.7519  48.136  3.9231  44.976  3.1655  69.159  2.8363 66.915  2.3653 2.243858       3.693140  
1 1 1 -13 10 13 f 57.836  1.3808 33.312  1.1024  31.550  1.9264  35.669  2.5774  56.087  1.7173 59.585  2.1628 -3.497585      2.761677  
1 1 1 -13 10 14 o 22.325  1.5771 5.0168  0.4975  5.0799  1.0240  4.9571  0.9674  22.459  2.2798 22.192  2.1797 0.2665272      3.154175  
1 1 1 -13 10 15 o 54.715  2.0750 30.460  1.5912  30.315  3.4411  30.585  2.9598  54.521  3.1558 54.908  2.6953 -0.3865623     4.150095  
1 1 1 -13 10 16 o 61.358  2.8896 39.429  2.4685  37.549  5.3813  41.022  4.5605  59.727  4.5049 62.988  3.6201 -3.261143      5.779258  
1 1 1 -13 10 17 o 23.703  1.5905 5.7185  0.5311  6.4715  1.0944  5.0085  1.0319  25.233  2.1686 22.172  2.3271 3.061783       3.180942  
1 1 1 -13 10 18 o 25.325  1.8901 6.6934  0.6583  6.0110  1.4581  7.2551  1.2002  24.020  3.0351 26.630  2.2535 -2.610098      3.780194  
1 1 1 -13 10 19 o 15.279  2.0135 2.5613  0.4093  2.1192  0.9263  2.9113  0.7332  13.768  3.3835 16.790  2.1836 -3.021927      4.026916  
1 1 1 -13 10 20 o 20.642  1.3955 4.2993  0.3917  5.2536  0.9837  3.6679  0.6508  22.403  2.1954 18.882  1.7232 3.521105       2.790940  
1 1 1 -13 10 21 o 13.837  1.7283 1.9434  0.2987  2.9191  0.8831  1.4446  0.4514  15.973  2.8684 11.702  1.9287 4.271389       3.456542  
1 1 1 -13 10 22 o 13.823  1.8354 2.2423  0.3337  2.1376  0.7987  2.3175  0.5732  13.053  3.1013 14.594  1.9639 -1.540661      3.670843  
1 1 1 -13 10 23 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -13 11 1  o 74.769  1.7214 55.337  1.6670  59.213  4.4839  53.044  2.6534  76.772  2.9203 72.765  1.8233 4.006233       3.442733  
1 1 1 -13 11 2  o 49.447  1.5030 24.301  1.0408  21.902  1.8829  27.265  2.3274  46.748  2.0139 52.145  2.2317 -5.396564      3.006003  
1 1 1 -13 11 3  o 98.656  1.9120 98.019  2.6306  94.471  5.7449  101.016 4.8527  96.965  2.9624 100.347 2.4180 -3.382095      3.823915  
1 1 1 -13 11 4  o 50.946  1.7007 26.016  1.2214  26.512  2.5768  25.569  2.3219  51.401  2.5066 50.492  2.2993 0.9085732      3.401435  
1 1 1 -13 11 5  o 72.361  1.6900 52.748  1.7044  54.905  3.1502  50.206  3.7137  74.003  2.1285 70.719  2.6257 3.284111       3.380017  
1 1 1 -13 11 6  o 18.489  1.2281 3.4194  0.3202  3.0436  0.6153  3.8273  0.6679  17.431  1.7649 19.548  1.7083 -2.117062      2.456256  
1 1 1 -13 11 7  o 14.029  1.1526 1.9544  0.2265  1.7664  0.4098  2.1867  0.5062  13.282  1.5425 14.776  1.7130 -1.493861      2.305110  
1 1 1 -13 11 8  o 45.432  1.3763 20.505  0.8368  21.633  2.1040  19.760  1.3893  46.442  2.2651 44.421  1.5638 2.021282       2.752517  
1 1 1 -13 11 9  o 33.681  1.5838 11.510  0.7400  12.832  1.3932  10.013  1.5783  35.779  1.9469 31.583  2.4986 4.196550       3.167561  
1 1 1 -13 11 10 o 79.729  1.6411 64.354  1.7872  67.790  3.1642  59.895  4.1069  82.238  1.9238 77.219  2.6593 5.019218       3.282208  
1 1 1 -13 11 11 o 138.724 3.0190 195.551 5.9008  183.012 12.071  207.544 11.544  134.261 4.4952 143.187 4.0312 -8.926346      6.037976  
1 1 1 -13 11 12 o 46.002  1.2638 21.359  0.8016  22.396  1.4444  20.065  1.8014  47.282  1.5275 44.723  2.0140 2.558540       2.527693  
1 1 1 -13 11 13 o 131.505 2.8674 176.167 5.3320  173.993 10.700  178.326 10.629  130.673 4.0941 132.337 4.0158 -1.663940      5.734787  
1 1 1 -13 11 14 f 49.254  1.5340 24.401  1.0673  25.167  2.2130  23.688  2.0616  49.993  2.2133 48.515  2.1247 1.477783       3.068071  
1 1 1 -13 11 15 o 60.710  2.8751 38.566  2.3112  35.825  5.6597  40.458  3.9065  58.443  4.8421 62.978  3.1015 -4.535614      5.750219  
1 1 1 -13 11 16 o 18.616  1.6527 3.6324  0.4065  2.4011  0.7889  4.9413  0.8387  15.117  2.7073 22.114  1.8962 -6.997185      3.305324  
1 1 1 -13 11 17 o 28.540  1.4669 8.1786  0.5032  8.5767  1.5096  7.9795  0.7549  28.925  2.6095 28.155  1.3406 0.7701912      2.933735  
1 1 1 -13 11 18 o 16.372  1.8499 2.7870  0.3689  2.9221  1.0301  2.7116  0.5747  16.406  3.2552 16.338  1.7586 0.6823158E-01  3.699841  
1 1 1 -13 11 19 o 13.986  1.8060 1.9883  0.3100  2.4687  0.9040  1.7377  0.4717  14.946  3.1255 13.027  1.8104 1.919352       3.611938  
1 1 1 -13 11 20 o 6.7060  1.5961 0.4522  0.1792  0.4708  0.3652  0.4343  0.3518  6.8145  2.2784 6.5974  2.2359 0.2171197      3.192273  
1 1 1 -13 11 21 o 32.012  2.5315 12.238  1.1397  13.636  2.4807  11.049  2.1083  33.511  3.7013 30.514  3.4547 2.996975       5.063093  
1 1 1 -13 11 22 f 10.534  1.7613 1.1862  0.2361  2.0696  0.7037  0.7401  0.3554  13.054  2.7782 8.0145  2.1656 5.039108       3.522576  
1 1 1 -13 11 23 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -13 12 1  o 75.880  2.1571 57.779  2.2937  56.686  4.2312  59.074  5.0093  75.126  2.8161 76.634  3.2683 -1.507782      4.314198  
1 1 1 -13 12 2  o 118.054 3.1253 140.917 5.2052  141.999 10.037  139.753 10.813  118.577 4.2322 117.531 4.5999 1.046059       6.250663  
1 1 1 -13 12 3  o 138.992 2.7451 195.596 4.9614  191.430 12.865  198.212 8.0760  137.520 4.6775 140.464 2.8748 -2.943832      5.490265  
1 1 1 -13 12 4  o 45.952  1.3069 20.988  0.8376  19.464  1.4982  22.920  1.8996  44.082  1.6993 47.822  1.9861 -3.739391      2.613893  
1 1 1 -13 12 5  o 139.343 1.8269 195.199 3.5619  198.724 6.6136  191.083 7.7195  140.754 2.3493 137.933 2.7983 2.820862       3.653747  
1 1 1 -13 12 6  o 108.022 1.7313 116.917 2.3293  117.555 6.5564  116.566 3.6128  108.158 3.0309 107.885 1.6744 0.2733688      3.462663  
1 1 1 -13 12 7  o 18.805  1.4393 3.5511  0.3807  3.4221  0.7987  3.6685  0.7276  18.475  2.1616 19.134  1.9012 -0.6591759     2.878688  
1 1 1 -13 12 8  o 53.259  1.3534 28.431  1.0189  28.542  2.0068  28.317  2.0700  53.367  1.8802 53.151  1.9472 0.2156181      2.706820  
1 1 1 -13 12 9  o 210.182 12.389 498.453 14.839  543.178 97.806  490.454 17.493  199.941 24.459 220.424 3.9681 -20.48264      24.77847  
1 1 1 -13 12 10 o 56.920  1.5599 32.555  1.1881  32.752  1.9992  32.267  2.9286  57.168  1.7485 56.671  2.5838 0.4972000      3.119886  
1 1 1 -13 12 11 o 9.5909  1.6963 0.9569  0.2291  0.8681  0.4323  1.0571  0.4872  9.1251  2.3540 10.057  2.4430 -0.9315777     3.392562  
1 1 1 -13 12 12 o 5.6439  1.5271 0.1819  0.1775  0.3453  0.3188  -0.0234 0.4004  6.1708  2.1273 5.1170  2.1916 1.053765       3.054227  
1 1 1 -13 12 13 o 73.294  1.6859 54.379  1.7252  57.440  3.2272  50.865  3.7065  75.572  2.1352 71.015  2.6097 4.556648       3.371864  
1 1 1 -13 12 14 o 14.758  1.6329 2.1981  0.3271  1.6128  0.5849  2.9405  0.7419  12.432  2.4395 17.084  2.1714 -4.651745      3.265888  
1 1 1 -13 12 15 o 30.160  2.0363 9.3170  0.7048  9.1038  2.2020  9.4173  1.0366  29.729  3.7034 30.592  1.6942 -0.8622341     4.072563  
1 1 1 -13 12 16 o 53.720  3.1207 30.822  2.0191  29.959  5.8249  31.279  3.0903  52.199  5.5795 55.242  2.7971 -3.042522      6.241368  
1 1 1 -13 12 17 o 31.690  2.2594 10.587  0.9324  9.9981  2.3654  10.971  1.5390  30.647  3.8591 32.733  2.3509 -2.085217      4.518822  
1 1 1 -13 12 18 o 27.985  1.6255 8.0695  0.6418  8.9610  1.3340  7.2431  1.2368  29.486  2.2621 26.484  2.3350 3.002432       3.251082  
1 1 1 -13 12 19 o 23.320  1.6826 5.5155  0.4868  6.3049  1.4235  5.1053  0.7397  24.289  2.9303 22.352  1.6546 1.937641       3.365227  
1 1 1 -13 12 20 o 6.2936  1.7915 0.2444  0.2172  0.1640  0.6796  0.2821  0.3192  6.8661  2.8941 5.7212  2.1125 1.144886       3.583078  
1 1 1 -13 12 21 o 7.5357  1.5977 0.5579  0.1706  1.0494  0.4977  0.3016  0.2595  9.5440  2.5557 5.5274  1.9181 4.016634       3.195447  
1 1 1 -13 12 22 o 8.6972  1.8347 0.0000  0.0000  ?       ?       0.8471  0.3092  ?       ?      8.6972  1.8347 ?              ?         
1 1 1 -13 13 1  o 28.526  1.4984 8.1590  0.6032  8.1310  1.2513  8.1850  1.1647  28.476  2.1972 28.576  2.0380 -0.9980202E-01 2.996820  
1 1 1 -13 13 2  f 95.006  1.8315 89.859  1.9817  92.610  6.3887  88.622  2.8727  95.935  3.3297 94.078  1.5268 1.857353       3.663080  
1 1 1 -13 13 3  o 117.175 2.5932 137.892 4.1651  141.441 9.8042  135.271 7.2415  118.360 4.1417 115.989 3.1216 2.371071       5.186331  
1 1 1 -13 13 4  o 31.319  1.4842 9.8274  0.6569  10.440  1.3453  9.2430  1.2836  32.272  2.0842 30.365  2.1136 1.907227       2.968425  
1 1 1 -13 13 5  o 86.048  1.4587 73.498  1.5622  76.695  4.4556  71.772  2.4056  87.424  2.5483 84.672  1.4205 2.751633       2.917455  
1 1 1 -13 13 6  o 98.704  1.6646 96.550  2.1492  102.887 5.6711  92.682  3.4608  101.220 2.8014 96.188  1.7990 5.031952       3.329273  
1 1 1 -13 13 7  o 120.699 2.3080 142.558 3.2200  158.119 10.403  135.583 4.6634  125.098 4.1579 116.300 2.0049 8.798042       4.616077  
1 1 1 -13 13 8  o 54.014  1.5707 29.419  1.1581  30.312  2.0304  28.232  2.6958  54.999  1.8458 53.029  2.5419 1.970016       3.141349  
1 1 1 -13 13 9  f 11.563  1.6220 1.3530  0.2591  0.8865  0.4674  1.9335  0.5816  9.2396  2.4777 13.886  2.0941 -4.646378      3.244060  
1 1 1 -13 13 10 o 117.156 2.6671 139.448 4.3728  149.305 8.3043  128.485 9.2365  121.664 3.4128 112.648 4.0997 9.015755       5.334299  
1 1 1 -13 13 11 o 72.277  1.7862 51.815  1.7728  47.753  3.0427  57.486  4.2479  68.971  2.2057 75.584  2.8100 -6.612747      3.572342  
1 1 1 -13 13 12 o 46.358  1.4098 21.665  0.9172  20.154  1.9202  23.047  1.7560  44.790  2.1435 47.926  1.8319 -3.135818      2.819686  
1 1 1 -13 13 13 o 126.020 3.2884 163.568 5.8510  165.972 11.398  161.032 12.022  127.099 4.4840 124.941 4.8112 2.157890       6.576767  
1 1 1 -13 13 14 o 23.824  1.5236 5.6950  0.4979  3.7829  0.8994  8.0668  1.1155  19.350  2.3240 28.298  1.9711 -8.947220      3.047291  
1 1 1 -13 13 15 o 30.099  1.7239 9.2308  0.6994  8.9430  1.6809  9.4358  1.1978  29.621  2.8374 30.578  1.9587 -0.9568481     3.447754  
1 1 1 -13 13 16 o 16.458  1.8765 2.7819  0.4091  1.5805  0.7151  4.3879  0.9558  12.155  2.9641 20.762  2.3019 -8.607003      3.752956  
1 1 1 -13 13 17 f 23.430  1.8482 5.5521  0.5282  6.0495  1.5647  5.2986  0.7973  24.005  3.2591 22.856  1.7441 1.148661       3.696474  
1 1 1 -13 13 18 o 21.047  1.5537 4.4190  0.4324  5.3300  1.1535  3.8727  0.6917  22.614  2.5504 19.481  1.7753 3.133171       3.107411  
1 1 1 -13 13 19 o 21.769  1.6142 4.8585  0.4737  5.5289  1.1929  4.4168  0.7858  22.844  2.6109 20.693  1.8988 2.150778       3.228331  
1 1 1 -13 13 20 o 19.628  1.5477 3.9622  0.3926  4.5157  1.0723  3.6425  0.6194  20.460  2.6204 18.795  1.6477 1.664904       3.095355  
1 1 1 -13 13 21 o 8.5048  1.6997 0.8337  0.2164  0.6132  0.5479  0.9777  0.3576  7.6178  2.7723 9.3919  1.9673 -1.774126      3.399404  
1 1 1 -13 13 22 o 12.009  2.5317 0.0000  0.0000  ?       ?       1.7526  0.5890  ?       ?      12.009  2.5317 ?              ?         
1 1 1 -13 14 1  o 70.937  1.6335 50.733  1.6212  54.099  3.0680  46.961  3.4377  73.464  2.0881 68.409  2.5126 5.054352       3.267003  
1 1 1 -13 14 2  o 65.610  1.3193 43.010  1.1013  43.579  3.0034  42.681  1.7389  65.921  2.2781 65.299  1.3315 0.6215515      2.638623  
1 1 1 -13 14 3  o 69.181  1.7114 47.791  1.6672  52.778  3.5917  43.471  3.1117  72.529  2.4760 65.833  2.3633 6.695221       3.422838  
1 1 1 -13 14 4  o 112.826 1.9197 127.421 3.0386  132.879 6.6384  122.813 5.6035  115.020 2.8858 110.633 2.5325 4.386337       3.839430  
1 1 1 -13 14 5  o 19.920  1.3151 3.8882  0.3621  3.2582  0.6223  4.7646  0.8657  18.036  1.7253 21.805  1.9852 -3.768875      2.630114  
1 1 1 -13 14 6  o 101.636 2.1364 103.473 2.9842  101.106 5.2094  106.647 6.9863  100.352 2.5956 102.920 3.3940 -2.568344      4.272759  
1 1 1 -13 14 7  o 81.394  1.6564 66.361  1.8713  65.466  3.3528  67.492  4.2350  80.803  2.0747 81.984  2.5828 -1.181168      3.312871  
1 1 1 -13 14 8  o 88.921  2.5019 80.477  2.9720  84.071  5.0598  75.362  7.2029  91.480  2.7655 86.361  4.1702 5.119171       5.003897  
1 1 1 -13 14 9  o 44.972  1.2535 20.223  0.7920  20.967  1.7142  19.584  1.4722  45.733  1.8742 44.210  1.6650 1.522812       2.506948  
1 1 1 -13 14 10 o 71.426  1.6289 51.344  1.5677  51.874  2.6693  50.590  3.7984  71.926  1.8556 70.926  2.6777 1.000092       3.257831  
1 1 1 -13 14 11 o 20.368  1.4764 4.1717  0.4237  4.3676  0.8225  3.9636  0.8738  20.866  1.9710 19.871  2.1988 0.9958305      2.952836  
1 1 1 -13 14 12 o 39.405  1.0525 15.576  0.5861  16.237  1.1709  14.913  1.1734  40.245  1.4548 38.565  1.5213 1.679077       2.104909  
1 1 1 -13 14 13 o 17.051  1.4241 2.9354  0.3390  2.2994  0.6525  3.6232  0.7057  15.114  2.1586 18.988  1.8583 -3.874363      2.848298  
1 1 1 -13 14 14 o 66.056  2.5260 44.809  2.3576  43.539  4.7714  46.050  4.6604  65.085  3.6655 67.027  3.4765 -1.941811      5.051911  
1 1 1 -13 14 15 o 37.953  1.9878 14.729  1.0586  14.899  1.9842  14.535  2.2691  38.248  2.5939 37.659  3.0128 0.5890121      3.975541  
1 1 1 -13 14 16 o 19.276  1.7448 3.8131  0.4673  3.6126  1.0260  3.9807  0.8582  18.763  2.7340 19.789  2.1684 -1.026655      3.489546  
1 1 1 -13 14 17 o 29.925  2.1591 9.3518  0.9046  9.0752  1.9440  9.5926  1.6919  29.406  3.3054 30.444  2.7786 -1.037979      4.318126  
1 1 1 -13 14 18 o 12.831  1.7222 1.6569  0.2745  2.1072  0.7936  1.4187  0.4198  13.877  2.9483 11.785  1.7809 2.091652       3.444426  
1 1 1 -13 14 19 o 11.204  1.7127 1.3327  0.2346  1.3858  0.6972  1.3058  0.3535  11.108  3.0474 11.299  1.5643 -0.1906261     3.425486  
1 1 1 -13 14 20 o 7.6252  1.6929 0.5961  0.1812  0.6749  0.5724  0.5596  0.2651  8.0669  2.8437 7.1835  1.8377 0.8834391      3.385849  
1 1 1 -13 14 21 o 7.2264  1.6401 0.5531  0.1713  0.7025  0.5108  0.4777  0.2578  7.8779  2.6944 6.5749  1.8708 1.302970       3.280248  
1 1 1 -13 14 22 o 17.066  4.2417 0.0000  0.0000  ?       ?       4.7115  1.4433  ?       ?      17.066  4.2417 ?              ?         
1 1 1 -13 15 1  f 48.972  1.4837 24.062  1.0188  24.362  1.9033  23.717  2.1924  49.309  1.9300 48.634  2.2540 0.6746635      2.967373  
1 1 1 -13 15 2  o 14.496  1.4091 2.0540  0.2822  2.7666  0.6696  1.5349  0.4877  16.615  2.0149 12.377  1.9702 4.238598       2.818137  
1 1 1 -13 15 3  o 115.731 1.6439 134.320 2.6905  133.357 5.3589  135.292 5.4033  115.314 2.3236 116.147 2.3261 -0.8332367     3.287817  
1 1 1 -13 15 4  o 61.330  1.6963 37.762  1.4665  37.126  3.0575  38.348  2.8181  60.825  2.5134 61.836  2.2787 -1.011848      3.392545  
1 1 1 -13 15 5  o 65.818  1.8169 43.345  1.6722  41.859  3.0459  45.155  3.7075  64.591  2.3578 67.044  2.7650 -2.453079      3.633791  
1 1 1 -13 15 6  o 44.374  1.3363 19.791  0.8351  21.338  1.6425  18.191  1.6988  46.148  1.7796 42.599  1.9940 3.549225       2.672627  
1 1 1 -13 15 7  o 40.979  1.4034 16.847  0.8109  17.170  1.5640  16.498  1.6842  41.393  1.8893 40.566  2.0759 0.8268738      2.806883  
1 1 1 -13 15 8  o 56.936  1.4059 32.543  1.1228  33.075  2.1039  31.935  2.4080  57.447  1.8311 56.425  2.1338 1.021755       2.811773  
1 1 1 -13 15 9  o 24.229  1.4918 5.9064  0.5088  5.5418  1.0503  6.2489  0.9868  23.497  2.2350 24.961  1.9766 -1.464294      2.983632  
1 1 1 -13 15 10 o 65.260  1.6426 42.786  1.5152  44.262  3.0258  41.304  3.0352  66.394  2.2787 64.127  2.3666 2.266914       3.285260  
1 1 1 -13 15 11 o 55.907  1.6191 31.827  1.2152  33.791  2.0968  29.120  2.8905  58.039  1.8064 53.776  2.6875 4.263363       3.238172  
1 1 1 -13 15 12 o 33.145  1.3594 10.996  0.6349  9.8255  1.1942  12.325  1.3556  31.270  1.9095 35.020  1.9355 -3.750233      2.718877  
1 1 1 -13 15 13 o 40.359  1.8096 16.467  1.0328  16.387  2.0565  16.549  2.0749  40.260  2.5539 40.457  2.5643 -0.1963921     3.619173  
1 1 1 -13 15 14 o 30.154  1.2987 9.1816  0.5439  9.3654  0.9876  8.9563  1.2105  30.515  1.6182 29.792  2.0316 0.7230701      2.597330  
1 1 1 -13 15 15 o 18.210  1.8740 3.4499  0.4209  3.3837  1.1275  3.4893  0.6716  17.836  3.2837 18.585  1.8069 -0.7486935     3.748003  
1 1 1 -13 15 16 o 50.016  3.9231 27.904  2.7013  29.676  6.2981  26.573  4.7302  50.702  6.2109 49.329  4.7945 1.372765       7.846167  
1 1 1 -13 15 17 o 18.045  1.3837 3.2698  0.3275  3.5726  0.8642  3.0850  0.5273  18.633  2.3190 17.457  1.5103 1.175604       2.767439  
1 1 1 -13 15 18 o 21.314  1.4307 4.5292  0.4031  5.4385  1.0747  3.9832  0.6451  22.862  2.3504 19.766  1.6319 3.095938       2.861366  
1 1 1 -13 15 19 o 16.060  1.5009 2.5968  0.3183  3.2354  0.8571  2.2194  0.5064  17.448  2.4561 14.672  1.7258 2.775973       3.001815  
1 1 1 -13 15 20 o 16.226  2.3016 3.0036  0.4419  3.4205  1.3448  2.7996  0.6581  16.219  4.1329 16.232  2.0271 -0.1312256E-01 4.603212  
1 1 1 -13 15 21 o 19.159  4.3909 0.0000  0.0000  ?       ?       5.3902  1.6473  ?       ?      19.159  4.3909 ?              ?         
1 1 1 -13 15 22 o 7.3812  2.1518 0.0000  0.0000  ?       ?       0.6514  0.3370  ?       ?      7.3812  2.1518 ?              ?         
1 1 1 -13 16 1  o 62.012  1.4137 38.683  1.2323  41.297  2.3825  35.882  2.5526  64.200  1.8555 59.824  2.1334 4.376175       2.827445  
1 1 1 -13 16 2  o 97.961  1.7067 95.710  2.1715  98.724  5.7459  93.879  3.4908  99.122  2.8984 96.801  1.8031 2.320602       3.413493  
1 1 1 -13 16 3  o 113.076 1.8547 127.033 2.5361  132.646 7.5528  124.195 3.8181  114.806 3.2894 111.346 1.7145 3.459679       3.709387  
1 1 1 -13 16 4  o 83.627  2.3814 67.772  1.9042  75.944  7.7938  65.130  2.5199  86.611  4.4993 80.643  1.5624 5.968338       4.762843  
1 1 1 -13 16 5  o 30.389  1.4375 9.2548  0.6175  9.6763  1.2601  8.8497  1.2109  31.067  2.0280 29.710  2.0378 1.356936       2.874981  
1 1 1 -13 16 6  o 60.524  1.8242 36.778  1.5604  36.798  3.0576  36.758  3.1867  60.545  2.5251 60.502  2.6335 0.4291534E-01  3.648467  
1 1 1 -13 16 7  o 17.699  1.2976 3.0545  0.3161  2.4934  0.5364  3.8594  0.7695  15.776  1.6999 19.621  1.9610 -3.845217      2.595234  
1 1 1 -13 16 8  o 57.051  1.5367 32.673  1.2379  35.318  2.5143  30.107  2.4385  59.331  2.1189 54.770  2.2261 4.560646       3.073350  
1 1 1 -13 16 9  o 30.657  1.3352 9.4256  0.5782  10.105  1.1762  8.7691  1.1374  31.744  1.8527 29.569  1.9232 2.175175       2.670423  
1 1 1 -13 16 10 o 22.108  1.4252 4.8644  0.4406  6.0795  0.9707  3.8545  0.8069  24.618  1.9715 19.599  2.0585 5.018642       2.850344  
1 1 1 -13 16 11 o 63.224  1.7508 40.295  1.4581  40.429  2.4012  40.089  3.7122  63.451  1.8922 62.998  2.9463 0.4534874      3.501608  
1 1 1 -13 16 12 o 49.922  1.3649 25.005  0.9613  23.863  1.8286  26.271  2.0270  48.729  1.8763 51.114  1.9828 -2.385094      2.729851  
1 1 1 -13 16 13 o 35.815  1.8397 12.852  0.8722  12.293  1.4253  13.733  2.2479  34.916  2.0410 36.713  3.0614 -1.797176      3.679367  
1 1 1 -13 16 14 o 18.556  1.3464 3.4831  0.3517  3.2739  0.7256  3.6799  0.6825  18.003  2.0152 19.108  1.7861 -1.104399      2.692792  
1 1 1 -13 16 15 o 63.846  4.2557 44.998  3.6840  51.093  9.0967  40.850  6.1913  66.379  6.8521 61.313  5.0489 5.065426       8.511309  
1 1 1 -13 16 16 o 17.475  1.6716 3.1176  0.3972  3.2406  0.9565  3.0303  0.6793  17.700  2.7019 17.251  1.9690 0.4488697      3.343273  
1 1 1 -13 16 17 o 10.824  1.3324 1.0336  0.1708  1.9056  0.5899  0.6784  0.2403  13.603  2.1685 8.0461  1.5487 5.556715       2.664701  
1 1 1 -13 16 18 o 6.7958  1.6854 0.4210  0.1807  0.4960  0.5355  0.3829  0.2727  7.4519  2.7380 6.1398  1.9661 1.312107       3.370793  
1 1 1 -13 16 19 o 9.3783  1.5508 0.9671  0.2048  0.7211  0.4746  1.1540  0.3604  8.1841  2.5913 10.572  1.7044 -2.388415      3.101581  
1 1 1 -13 16 20 o 15.609  1.4999 2.5438  0.3219  3.4009  0.7864  1.9499  0.5449  17.713  2.2199 13.504  2.0177 4.209684       2.999856  
1 1 1 -13 16 21 o 8.6738  1.8268 0.7988  0.2344  1.6004  0.6533  0.3503  0.3655  11.331  2.8766 6.0165  2.2527 5.314578       3.653687  
1 1 1 -13 16 22 o 4.6530  1.8585 0.0000  0.0000  ?       ?       0.1720  0.2606  ?       ?      4.6530  1.8585 ?              ?         
1 1 1 -13 17 1  o 72.616  1.7073 53.092  1.7431  56.252  3.3617  49.689  3.6204  74.885  2.2446 70.347  2.5732 4.537643       3.414624  
1 1 1 -13 17 2  o 49.100  1.4045 24.157  0.9747  22.963  1.9091  25.402  1.9914  47.861  1.9945 50.339  1.9780 -2.478027      2.808979  
1 1 1 -13 17 3  o 43.558  1.2968 19.028  0.7960  18.693  1.6630  19.335  1.5267  43.185  1.9255 43.931  1.7376 -0.7455330     2.593603  
1 1 1 -13 17 4  o 34.155  1.4611 11.704  0.7049  10.988  1.4043  12.425  1.4153  33.103  2.1210 35.206  2.0101 -2.103107      2.922197  
1 1 1 -13 17 5  o 38.376  1.2348 14.772  0.6689  13.709  1.3359  15.838  1.3399  36.990  1.8058 39.763  1.6848 -2.772491      2.469692  
1 1 1 -13 17 6  o 141.299 2.5711 201.407 5.1185  202.259 9.7675  200.468 10.754  141.674 3.4472 140.924 3.8155 0.7496338      5.142110  
1 1 1 -13 17 7  o 125.336 2.8587 158.986 5.0630  157.789 10.333  160.136 9.9272  124.838 4.1386 125.834 3.9446 -0.9960251     5.717329  
1 1 1 -13 17 8  o 95.084  1.7479 90.070  2.2072  94.670  5.6301  87.104  3.6306  96.977  2.9028 93.190  1.9479 3.786682       3.495800  
1 1 1 -13 17 9  o 76.640  1.9571 59.031  2.0764  58.603  3.7037  59.576  4.7260  76.378  2.4246 76.903  3.0727 -0.5248108     3.914114  
1 1 1 -13 17 10 o 60.471  1.4496 36.630  1.2287  37.941  2.6910  35.529  2.2611  61.446  2.1897 59.496  1.9002 1.949451       2.899235  
1 1 1 -13 17 11 o 81.210  2.5711 66.996  2.4909  66.763  3.7413  67.459  7.4525  81.422  2.2975 80.997  4.6005 0.4251022      5.142255  
1 1 1 -13 17 12 o 47.105  1.4970 22.458  0.9896  24.318  1.9134  20.466  2.0499  49.161  1.9460 45.049  2.2752 4.112045       2.993930  
1 1 1 -13 17 13 o 28.417  1.4564 8.1410  0.5840  7.9388  1.1173  8.3624  1.2237  28.057  1.9912 28.778  2.1260 -0.7218533     2.912886  
1 1 1 -13 17 14 o 25.439  1.3578 6.5719  0.4775  6.8037  0.8621  6.2841  1.0706  25.979  1.6592 24.900  2.1497 1.079414       2.715550  
1 1 1 -13 17 15 o 34.160  1.4797 11.730  0.7071  13.435  1.5939  10.370  1.2710  36.343  2.1929 31.978  1.9872 4.364847       2.959343  
1 1 1 -13 17 16 o 41.406  2.0619 17.803  1.1743  17.832  2.7089  17.781  2.0729  41.228  3.2853 41.584  2.4924 -0.3558922     4.123738  
1 1 1 -13 17 17 o 20.050  1.7371 4.0994  0.4619  4.6144  1.2007  3.7774  0.7507  20.909  2.8713 19.190  1.9558 1.719017       3.474112  
1 1 1 -13 17 18 o 8.0406  1.6452 0.6893  0.1941  0.5809  0.5046  0.7571  0.3154  7.6785  2.6734 8.4026  1.9181 -0.7240934     3.290361  
1 1 1 -13 17 19 o 6.9361  1.7067 0.4283  0.1627  0.6730  0.6052  0.3383  0.2224  8.1695  2.9195 5.7027  1.7683 2.466755       3.413301  
1 1 1 -13 17 20 o 14.854  1.6102 2.3867  0.3264  2.7607  0.7991  2.1284  0.5518  15.642  2.5544 14.067  1.9613 1.575315       3.220458  
1 1 1 -13 17 21 o 13.370  1.7774 2.0695  0.3004  2.4777  0.8187  1.8328  0.4746  13.825  3.0434 12.916  1.8371 0.9089355      3.554878  
1 1 1 -13 18 1  o 21.977  1.2662 4.8285  0.3908  5.7655  0.8295  3.9940  0.7388  23.990  1.7289 19.964  1.8503 4.025631       2.532338  
1 1 1 -13 18 2  o 30.991  1.4910 9.5108  0.6435  8.4709  1.1381  10.864  1.4807  29.071  1.9574 32.910  2.2496 -3.838945      2.981988  
1 1 1 -13 18 3  o 103.998 1.8327 107.289 2.2034  105.012 3.2167  112.241 6.9944  102.400 1.5707 105.597 3.3118 -3.197189      3.665402  
1 1 1 -13 18 4  o 41.941  1.3539 17.679  0.7935  18.211  1.4733  17.058  1.7198  42.635  1.7278 41.246  2.0848 1.388905       2.707736  
1 1 1 -13 18 5  o 51.627  1.4842 26.759  1.0656  26.984  1.9332  26.482  2.3743  51.886  1.8629 51.368  2.3111 0.5177917      2.968436  
1 1 1 -13 18 6  o 75.592  1.7765 57.487  1.8661  58.179  3.3834  56.636  4.1611  76.138  2.2219 75.046  2.7724 1.091850       3.552902  
1 1 1 -13 18 7  o 89.840  2.1760 82.865  2.4718  87.320  3.9656  75.493  6.5621  93.280  2.1257 86.400  3.7976 6.880516       4.351991  
1 1 1 -13 18 8  o 43.296  1.2974 18.793  0.7943  18.584  1.5709  19.008  1.6068  43.053  1.8244 43.540  1.8452 -0.4870872     2.594861  
1 1 1 -13 18 9  o 76.038  1.8042 58.478  1.9073  61.395  3.5130  55.014  4.1730  78.174  2.2469 73.901  2.8234 4.272827       3.608304  
1 1 1 -13 18 10 o 52.464  1.3869 27.631  1.0270  28.335  2.1458  26.984  1.9698  53.097  2.0206 51.830  1.9003 1.266911       2.773803  
1 1 1 -13 18 11 o 101.791 2.8491 105.992 4.0680  106.202 8.7796  105.810 7.5804  101.716 4.3158 101.866 3.7208 -0.1500473     5.698237  
1 1 1 -13 18 12 o 33.096  1.5176 11.064  0.7095  11.629  1.4150  10.495  1.4229  33.953  2.0838 32.239  2.2068 1.714291       3.035179  
1 1 1 -13 18 13 o 11.083  1.4757 1.2788  0.2225  1.3728  0.4637  1.1922  0.4278  11.479  2.0979 10.686  2.0759 0.7927237      2.951375  
1 1 1 -13 18 14 o 41.826  1.7308 17.886  1.0148  17.237  2.1663  18.458  1.9089  41.043  2.6391 42.608  2.2401 -1.564709      3.461648  
1 1 1 -13 18 15 o 45.171  1.9134 21.080  1.2100  21.235  2.2457  20.899  2.6237  45.470  2.4694 44.872  2.9235 0.5986557      3.826883  
1 1 1 -13 18 16 o 43.029  6.4901 26.272  3.0358  31.561  10.528  24.129  4.2658  39.658  12.139 46.401  4.5967 -6.743393      12.98016  
1 1 1 -13 18 17 o 9.0696  1.7430 0.8669  0.2221  1.0577  0.5447  0.7356  0.3749  9.8569  2.6892 8.2823  2.2182 1.574597       3.486008  
1 1 1 -13 18 18 f 19.493  1.7130 3.8078  0.4116  4.8489  1.2515  3.2977  0.6132  21.092  2.9668 17.893  1.7136 3.199139       3.426075  
1 1 1 -13 18 19 o 5.4730  1.5562 0.1774  0.1410  0.4181  0.5238  0.0886  0.1930  6.9565  2.6715 3.9895  1.5971 2.966939       3.112470  
1 1 1 -13 18 20 o 11.228  1.8039 1.4860  0.2792  1.2967  0.6573  1.6259  0.4855  10.223  3.0131 12.234  1.9842 -2.010995      3.607725  
1 1 1 -13 18 21 o 5.3302  2.0820 0.0000  0.0000  ?       ?       0.2519  0.3210  ?       ?      5.3302  2.0820 ?              ?         
1 1 1 -13 19 1  o 93.758  2.1513 87.834  2.7868  93.272  6.4819  83.733  4.8886  96.223  3.3682 91.293  2.6774 4.930473       4.302684  
1 1 1 -13 19 2  o 71.455  1.5614 51.111  1.5704  53.178  3.3654  49.302  2.9443  72.796  2.3115 70.114  2.0996 2.681480       3.122764  
1 1 1 -13 19 3  o 90.747  1.7787 82.843  2.0280  82.211  5.6043  83.202  3.1780  90.374  3.1006 91.120  1.7439 -0.7464600     3.557394  
1 1 1 -13 19 4  o 74.805  1.7538 56.144  1.8493  54.934  3.5108  57.490  3.9077  73.968  2.3732 75.641  2.5830 -1.672577      3.507701  
1 1 1 -13 19 5  f 23.219  1.3055 5.3808  0.4269  4.8890  0.7976  5.9472  0.9186  22.084  1.8059 24.354  1.8859 -2.270176      2.611074  
1 1 1 -13 19 6  o 40.227  1.1688 16.259  0.6614  18.498  1.3431  14.086  1.3033  42.968  1.5629 37.487  1.7384 5.481300       2.337619  
1 1 1 -13 19 7  o 39.704  1.2347 15.816  0.6924  16.475  1.3695  15.143  1.4004  40.544  1.6889 38.864  1.8016 1.679535       2.469450  
1 1 1 -13 19 8  o 132.984 2.9462 179.437 5.5078  178.065 10.342  181.001 11.783  132.563 3.9007 133.405 4.4164 -0.8420410     5.892394  
1 1 1 -13 19 9  o 86.197  1.8688 75.139  2.1155  75.992  3.4810  73.816  5.3930  86.971  2.0013 85.422  3.1566 1.548576       3.737579  
1 1 1 -13 19 10 o 39.024  1.1008 15.292  0.6064  16.599  1.2264  14.015  1.1993  40.678  1.5074 37.370  1.6047 3.307285       2.201651  
1 1 1 -13 19 11 o 36.913  1.7418 13.678  0.8785  14.402  2.1015  13.159  1.5096  37.691  2.7878 36.135  2.0888 1.555595       3.483508  
1 1 1 -13 19 12 o 45.961  1.7390 21.468  1.1243  22.798  2.1774  20.047  2.3244  47.477  2.2931 44.445  2.6149 3.031677       3.477926  
1 1 1 -13 19 13 o 9.5823  1.3289 0.9314  0.1695  0.7235  0.2883  1.2282  0.4116  8.3083  1.7862 10.856  1.9682 -2.548100      2.657890  
1 1 1 -13 19 14 o 13.761  1.2002 1.8269  0.2112  0.9778  0.3408  3.2112  0.5556  9.6778  1.8273 17.844  1.5567 -8.166271      2.400476  
1 1 1 -13 19 15 o 14.203  1.7074 1.9292  0.2814  2.6981  0.9200  1.5903  0.4055  15.870  3.0077 12.537  1.6171 3.333299       3.414853  
1 1 1 -13 19 16 o 35.969  1.9262 13.387  0.9495  14.883  2.2824  12.322  1.6259  37.458  3.0467 34.481  2.3578 2.977077       3.852455  
1 1 1 -13 19 17 o 15.209  1.6469 2.3937  0.2861  2.6341  0.8867  2.2791  0.4225  15.447  2.9763 14.971  1.4110 0.4765472      3.293825  
1 1 1 -13 19 18 o 9.4405  1.6786 0.9478  0.2069  1.1099  0.5778  0.8574  0.3223  9.9481  2.7914 8.9330  1.8651 1.015141       3.357127  
1 1 1 -13 19 19 o 5.5917  1.4267 0.2781  0.1391  0.1706  0.4006  0.3352  0.2131  5.5565  2.2707 5.6270  1.7279 -0.7045412E-01 2.853350  
1 1 1 -13 19 20 o 17.355  2.5232 4.0126  0.6070  3.4027  1.2496  4.5887  1.1802  15.373  4.0192 19.338  3.0516 -3.965031      5.046406  
1 1 1 -13 19 21 o 5.3936  2.2115 0.0000  0.0000  ?       ?       0.2233  0.3813  ?       ?      5.3936  2.2115 ?              ?         
1 1 1 -13 20 1  o 28.470  1.2607 8.1384  0.5061  7.3748  1.0069  8.9102  1.0176  27.122  1.8562 29.818  1.7064 -2.695839      2.521387  
1 1 1 -13 20 2  o 29.956  1.2754 9.0148  0.5366  8.6927  1.1355  9.3035  1.0176  29.443  1.9283 30.470  1.6698 -1.027411      2.550773  
1 1 1 -13 20 3  o 39.432  1.0760 15.577  0.5955  15.555  1.2809  15.597  1.1130  39.401  1.6255 39.463  1.4101 -0.6266022E-01 2.151932  
1 1 1 -13 20 4  o 40.135  1.1969 16.095  0.6753  16.929  1.4623  15.379  1.2547  41.094  1.7793 39.177  1.6014 1.917236       2.393768  
1 1 1 -13 20 5  o 97.467  2.1025 95.661  2.8871  95.883  6.0842  95.460  5.4941  97.540  3.1188 97.394  2.8205 0.1467743      4.205068  
1 1 1 -13 20 6  o 62.182  1.4600 38.817  1.2708  39.072  2.3534  38.517  2.7627  62.421  1.8851 61.942  2.2300 0.4790726      2.920009  
1 1 1 -13 20 7  o 15.745  1.4538 2.4402  0.3178  3.1734  0.7385  1.8862  0.5580  17.780  2.0766 13.709  2.0352 4.071175       2.907649  
1 1 1 -13 20 8  o 45.994  1.6248 21.283  1.0555  21.227  2.1729  21.337  2.0523  45.927  2.3657 46.062  2.2278 -0.1356163     3.249524  
1 1 1 -13 20 9  o 76.177  1.7477 58.564  1.8700  59.347  3.5212  57.677  3.9876  76.764  2.2935 75.590  2.6376 1.174019       3.495345  
1 1 1 -13 20 10 o 55.704  2.0084 31.468  1.5277  31.739  2.6615  31.102  3.5860  56.091  2.3725 55.316  3.2414 0.7745857      4.016853  
1 1 1 -13 20 11 o 36.992  1.9490 13.924  1.0169  14.930  2.0204  12.905  2.0474  38.364  2.6332 35.619  2.8741 2.745522       3.897977  
1 1 1 -13 20 12 o 28.618  1.2960 8.2503  0.5229  8.0681  0.9941  8.4526  1.1033  28.295  1.7567 28.941  1.9061 -0.6465893     2.592093  
1 1 1 -13 20 13 o 29.509  1.0712 8.7730  0.4469  8.6786  0.8774  8.8710  0.9108  29.350  1.4946 29.667  1.5350 -0.3174362     2.142446  
1 1 1 -13 20 14 o 7.2244  1.3005 0.5560  0.1336  0.4207  0.3129  0.6569  0.2332  6.5126  2.1082 7.9363  1.5233 -1.423695      2.600944  
1 1 1 -13 20 15 o 21.223  1.3893 4.4396  0.3764  5.2358  1.0653  4.0046  0.5821  22.548  2.3623 19.898  1.4628 2.650101       2.778549  
1 1 1 -13 20 16 o 21.136  1.6029 4.4241  0.4254  5.4205  1.2478  3.9088  0.6454  22.688  2.7500 19.585  1.6478 3.102793       3.205897  
1 1 1 -13 20 17 o 11.034  1.6965 1.3488  0.2514  1.0523  0.6132  1.5550  0.4261  9.7701  2.9174 12.297  1.7326 -2.527130      3.393040  
1 1 1 -13 20 18 o 26.627  3.3736 9.1375  1.1156  9.0661  2.9155  9.1817  1.8069  24.721  5.9581 28.534  3.1663 -3.813257      6.747152  
1 1 1 -13 20 19 o 13.936  1.9699 2.3148  0.3601  2.0062  0.8725  2.5315  0.6131  12.557  3.3935 15.315  2.0016 -2.758048      3.939803  
1 1 1 -13 20 20 o 7.0239  1.5615 0.5504  0.1892  0.2134  0.4876  0.7641  0.3093  5.8706  2.4619 8.1771  1.9215 -2.306499      3.122983  
1 1 1 -13 21 1  o 36.935  1.3245 13.849  0.6785  15.617  1.2852  11.871  1.4375  39.476  1.6278 34.394  2.0897 5.082115       2.648921  
1 1 1 -13 21 2  o 43.401  1.2660 18.899  0.7739  18.600  1.6229  19.171  1.4795  43.066  1.8842 43.735  1.6914 -0.6691246     2.531991  
1 1 1 -13 21 3  o 30.411  1.4170 9.2763  0.6085  9.2187  1.1768  9.3379  1.2600  30.317  1.9409 30.506  2.0651 -0.1893730     2.834007  
1 1 1 -13 21 4  o 32.233  1.2686 10.408  0.5703  10.497  1.2650  10.336  1.0385  32.350  1.9552 32.117  1.6168 0.2333717      2.537107  
1 1 1 -13 21 5  o 40.875  1.1983 16.758  0.6920  15.990  1.3911  17.519  1.3768  39.939  1.7416 41.810  1.6465 -1.870804      2.396661  
1 1 1 -13 21 6  o 76.066  1.5150 58.153  1.6279  60.256  3.2198  56.002  3.2926  77.467  2.0782 74.664  2.2049 2.803688       3.029929  
1 1 1 -13 21 7  o 24.577  1.4421 6.0703  0.5012  6.1881  0.9998  5.9519  1.0048  24.818  2.0143 24.337  2.0643 0.4809933      2.884283  
1 1 1 -13 21 8  o 39.481  1.3012 15.610  0.7202  15.043  1.3240  16.287  1.5792  38.709  1.7101 40.253  1.9616 -1.543739      2.602420  
1 1 1 -13 21 9  o 118.671 3.1521 145.028 5.2840  146.910 10.339  143.061 10.808  119.559 4.3236 117.782 4.5881 1.777039       6.304276  
1 1 1 -13 21 10 o 7.9882  1.3595 0.6321  0.1519  1.0414  0.3747  0.3529  0.2556  10.000  1.9425 5.9759  1.9024 4.024500       2.718937  
1 1 1 -13 21 11 o 6.2277  1.4566 0.3672  0.1475  0.3079  0.3592  0.4085  0.2502  6.1386  2.2438 6.3168  1.8580 -0.1781940     2.913224  
1 1 1 -13 21 12 o 46.697  2.0339 22.393  1.3400  23.308  2.6242  21.437  2.7384  47.724  2.7494 45.670  2.9980 2.053436       4.067799  
1 1 1 -13 21 13 o 10.523  1.4364 1.1511  0.2048  1.3627  0.4507  0.9749  0.3754  11.420  2.0476 9.6272  2.0149 1.792323       2.872733  
1 1 1 -13 21 14 o 53.383  2.3263 29.795  1.7461  31.561  3.7782  28.277  3.2466  54.723  3.4521 52.043  3.1191 2.680428       4.652515  
1 1 1 -13 21 15 o 34.876  1.6979 12.655  0.8265  12.176  1.7932  13.064  1.5333  34.139  2.6263 35.614  2.1527 -1.474987      3.395794  
1 1 1 -13 21 16 o 40.109  2.3492 17.486  1.3011  17.967  2.9814  17.114  2.3088  40.188  3.7093 40.031  2.8837 0.1571846      4.698358  
1 1 1 -13 21 17 o 22.623  1.9600 5.5850  0.5651  5.3615  1.4840  5.7225  0.9127  21.809  3.4023 23.438  1.9471 -1.629566      3.920016  
1 1 1 -13 21 18 o 22.554  2.4415 6.0049  0.7246  6.2737  1.7390  5.8130  1.2421  22.259  4.0565 22.849  2.7180 -0.5892658     4.882938  
1 1 1 -13 21 19 o 18.013  2.6425 4.3642  0.6438  3.8395  1.4741  4.7710  1.1430  15.942  4.4537 20.084  2.8455 -4.142669      5.285074  
1 1 1 -13 21 20 o 8.6006  1.6741 0.9031  0.2050  0.8760  0.5232  0.9206  0.3370  8.2785  2.7269 8.9227  1.9427 -0.6442604     3.348127  
1 1 1 -13 22 1  o 55.150  1.6920 30.444  1.3154  33.413  2.8049  27.822  2.4770  57.669  2.4319 52.631  2.3531 5.037605       3.384001  
1 1 1 -13 22 2  o 74.173  1.6769 55.358  1.6393  54.828  4.1648  55.701  2.7034  73.812  2.8213 74.535  1.8135 -0.7237396     3.353831  
1 1 1 -13 22 3  o 54.871  1.5403 30.544  1.1711  33.452  2.1784  27.163  2.5326  57.753  1.8860 51.990  2.4357 5.762863       3.080516  
1 1 1 -13 22 4  o 79.598  1.8569 63.742  2.0751  64.024  4.4662  63.497  3.8760  79.728  2.8009 79.468  2.4387 0.2602005      3.713798  
1 1 1 -13 22 5  o 28.973  1.2105 8.4206  0.4960  8.4685  0.9898  8.3725  0.9940  29.056  1.7033 28.890  1.7204 0.1661472      2.420926  
1 1 1 -13 22 6  o 67.093  2.3365 45.593  2.2097  45.193  4.2119  46.034  4.6484  66.823  3.1515 67.362  3.4503 -0.5389023     4.672952  
1 1 1 -13 22 7  o 20.341  1.2360 4.1370  0.3540  4.7215  0.7573  3.6239  0.6648  21.684  1.7462 18.997  1.7496 2.687250       2.471912  
1 1 1 -13 22 8  o 30.008  1.3765 9.0416  0.5811  9.2819  1.2453  8.8315  1.0894  30.372  2.0501 29.644  1.8375 0.7281570      2.752997  
1 1 1 -13 22 9  o 25.838  1.6138 6.7466  0.5864  6.7845  1.1074  6.7039  1.2462  25.931  2.1353 25.744  2.4204 0.1871128      3.227643  
1 1 1 -13 22 10 o 42.647  1.4446 18.364  0.8641  18.486  1.6129  18.224  1.8612  42.829  1.8830 42.465  2.1914 0.3632088      2.889239  
1 1 1 -13 22 11 o 31.348  1.2533 9.8920  0.5072  9.8224  0.8135  10.007  1.3469  31.266  1.3009 31.431  2.1426 -0.1649246     2.506573  
1 1 1 -13 22 12 o 11.833  1.2814 1.4155  0.2140  1.4015  0.4109  1.4306  0.4464  11.777  1.7446 11.889  1.8775 -0.1119452     2.562899  
1 1 1 -13 22 13 o 14.120  1.0687 2.0340  0.2072  1.8681  0.4665  2.1665  0.3729  13.575  1.7182 14.664  1.2715 -1.088993      2.137490  
1 1 1 -13 22 14 o 15.188  1.1795 2.2958  0.2220  2.5046  0.6445  2.1861  0.3387  15.643  2.0600 14.732  1.1496 0.9113913      2.359081  
1 1 1 -13 22 15 o 43.611  2.5803 20.751  1.5246  20.963  3.6396  20.598  2.6236  43.182  4.2143 44.039  2.9787 -0.8574867     5.160689  
1 1 1 -13 22 16 o 30.068  2.4026 9.9536  0.9356  10.174  2.4379  9.8166  1.5183  29.667  4.1087 30.470  2.4915 -0.8031483     4.805136  
1 1 1 -13 22 17 o 29.512  3.0262 10.642  1.1737  10.015  2.6953  11.125  2.0790  27.631  5.0662 31.392  3.3113 -3.760981      6.052418  
1 1 1 -13 22 18 o 16.890  2.2740 3.4122  0.4613  3.4648  1.3130  3.3837  0.7111  16.030  4.0831 17.749  2.0032 -1.719250      4.548056  
1 1 1 -13 22 19 o 13.388  2.1499 2.1948  0.3701  2.4791  1.0315  2.0358  0.5771  13.265  3.7319 13.511  2.1358 -0.2458229     4.299806  
1 1 1 -13 22 20 o 4.9996  1.9040 0.0000  0.0000  ?       ?       0.2371  0.2643  ?       ?      4.9996  1.9040 ?              ?         
1 1 1 -13 23 1  o 56.428  1.5545 32.163  1.2315  35.232  2.4001  28.929  2.5292  59.228  2.0262 53.628  2.3581 5.600243       3.109065  
1 1 1 -13 23 2  o 100.506 3.2847 103.592 4.4721  101.899 10.671  104.813 7.6983  99.416  5.3669 101.596 3.7887 -2.180305      6.569427  
1 1 1 -13 23 3  o 37.235  1.2115 13.986  0.6299  14.838  1.1806  13.013  1.3503  38.469  1.5345 36.002  1.8753 2.466324       2.423099  
1 1 1 -13 23 4  o 47.624  2.1363 22.617  1.3763  24.798  3.4140  21.144  2.3058  49.442  3.4525 45.807  2.5169 3.634869       4.272539  
1 1 1 -13 23 5  o 55.636  2.0672 31.180  1.5677  30.526  2.6955  32.089  3.7468  55.034  2.4489 56.239  3.3311 -1.204853      4.134449  
1 1 1 -13 23 6  o 51.176  1.4709 26.340  1.0631  26.572  2.1995  26.123  2.0574  51.385  2.1402 50.966  2.0184 0.4182854      2.941878  
1 1 1 -13 23 7  o 82.671  2.3898 70.382  2.5429  66.059  6.6057  73.087  4.1346  80.237  4.1164 85.106  2.4291 -4.868576      4.779654  
1 1 1 -13 23 8  o 22.604  1.3807 5.1703  0.4382  4.7410  0.9079  5.5710  0.8472  21.680  2.0938 23.528  1.8004 -1.847734      2.761427  
1 1 1 -13 23 9  o 15.398  1.3376 2.3968  0.2900  2.6237  0.5746  2.1657  0.5853  16.142  1.7798 14.653  1.9973 1.489253       2.675215  
1 1 1 -13 23 10 o 26.337  1.3278 6.9874  0.4828  6.8888  0.8538  7.1157  1.1111  26.153  1.6322 26.520  2.0949 -0.3664742     2.655667  
1 1 1 -13 23 11 o 26.876  1.3809 7.3220  0.5204  7.4070  0.9723  7.2242  1.1196  27.070  1.7960 26.682  2.0981 0.3881416      2.761798  
1 1 1 -13 23 12 o 40.224  1.5516 16.515  0.8805  17.725  1.7535  15.294  1.7684  41.739  2.1005 38.710  2.2842 3.029148       3.103167  
1 1 1 -13 23 13 o 9.4387  1.3105 0.9182  0.1633  1.0521  0.3981  0.8251  0.2767  9.9821  2.0643 8.8953  1.6150 1.086872       2.620973  
1 1 1 -13 23 14 o 8.1431  1.3462 0.6965  0.1490  0.7748  0.3515  0.6389  0.2587  8.5158  2.0790 7.7703  1.7107 0.7454338      2.692339  
1 1 1 -13 23 15 o 30.250  1.6161 9.5312  0.6898  9.9238  1.4511  9.1755  1.3147  30.804  2.3553 29.696  2.2137 1.108238       3.232294  
1 1 1 -13 23 16 o 33.016  2.4931 12.347  1.1314  12.565  2.6064  12.180  1.9991  32.731  3.9816 33.302  3.0015 -0.5708656     4.986229  
1 1 1 -13 23 17 o 22.559  2.8516 6.4270  0.7945  5.9019  2.0590  6.7569  1.2937  20.361  5.0696 24.757  2.6128 -4.395704      5.703298  
1 1 1 -13 23 18 o 9.5382  1.6586 1.0397  0.2111  1.0739  0.5547  1.0187  0.3409  9.4556  2.7620 9.6208  1.8374 -0.1651735     3.317295  
1 1 1 -13 23 19 o 9.0387  1.6101 0.9705  0.1952  1.0105  0.5200  0.9464  0.3125  8.9066  2.6920 9.1708  1.7670 -0.2641878     3.220128  
1 1 1 -13 24 1  f 66.473  1.7202 43.557  1.5584  50.976  3.8603  38.535  2.6135  71.052  2.7165 61.894  2.1112 9.157978       3.440472  
1 1 1 -13 24 2  o 61.963  1.9044 38.745  1.6681  40.253  3.4142  37.304  3.2615  63.139  2.7038 60.787  2.6827 2.352226       3.808861  
1 1 1 -13 24 3  o 76.235  1.8152 58.582  1.9506  59.862  4.1196  57.430  3.7047  76.997  2.6752 75.474  2.4543 1.522728       3.630464  
1 1 1 -13 24 4  o 25.094  1.3325 6.2866  0.4699  5.3730  0.8693  7.3611  1.0225  23.123  1.8798 27.064  1.8890 -3.941248      2.664925  
1 1 1 -13 24 5  o 8.9354  1.5309 0.8207  0.2114  0.3301  0.4400  1.2745  0.4069  6.6083  2.4721 11.263  1.8063 -4.654299      3.061707  
1 1 1 -13 24 6  o 21.995  1.2724 4.8668  0.3888  4.8476  0.8713  4.8822  0.7020  21.943  1.9853 22.048  1.5921 -0.1048069     2.544798  
1 1 1 -13 24 7  o 15.412  1.4733 2.3974  0.3209  2.2959  0.6418  2.4988  0.6418  15.083  2.1277 15.741  2.0385 -0.6582222     2.946595  
1 1 1 -13 24 8  o 42.159  1.6384 17.888  0.9695  19.367  2.1300  16.653  1.7795  43.724  2.4358 40.594  2.1918 3.129837       3.276736  
1 1 1 -13 24 9  o 24.624  1.2641 6.1024  0.4394  5.6926  0.8399  6.5521  0.9215  23.761  1.7674 25.487  1.8078 -1.726028      2.528236  
1 1 1 -13 24 10 o 30.476  1.3688 9.4017  0.5896  9.9291  1.1975  8.8901  1.1614  31.323  1.9115 29.630  1.9599 1.693197       2.737650  
1 1 1 -13 24 11 o 14.007  1.0257 1.9830  0.2007  1.9063  0.4346  2.0489  0.3730  13.745  1.5810 14.270  1.3070 -0.5250292     2.051315  
1 1 1 -13 24 12 f 12.170  1.1143 1.5838  0.1730  1.1520  0.3883  1.9309  0.3120  10.486  1.9232 13.855  1.1260 -3.369755      2.228594  
1 1 1 -13 24 13 o 26.342  1.3074 7.0958  0.4816  6.9497  1.0454  7.2206  0.8930  26.042  2.0071 26.642  1.6760 -0.6003914     2.614837  
1 1 1 -13 24 14 o 8.9439  1.4114 0.8442  0.1724  0.7252  0.3098  0.9934  0.3887  8.2481  1.9133 9.6398  2.0755 -1.391726      2.822856  
1 1 1 -13 24 15 o 43.772  2.8142 22.009  1.7418  21.500  3.4412  22.531  3.5271  43.263  3.9771 44.281  3.9827 -1.017521      5.628390  
1 1 1 -13 24 16 o 7.9168  1.4620 0.6491  0.1555  0.8805  0.4174  0.5116  0.2479  8.9384  2.3163 6.8951  1.7846 2.043285       2.924027  
1 1 1 -13 24 17 o 16.623  1.5142 2.9875  0.3518  3.0336  0.7723  2.9489  0.6460  16.629  2.3220 16.617  1.9439 0.1252556E-01  3.028323  
1 1 1 -13 24 18 o 21.761  3.5509 7.9324  1.0776  7.4090  2.5741  8.3093  1.8535  18.621  6.0485 24.902  3.7216 -6.281164      7.101753  
1 1 1 -13 24 19 o 8.6844  1.6901 0.9530  0.2172  0.7262  0.5700  1.0925  0.3508  7.6061  2.8200 9.7627  1.8636 -2.156552      3.380198  
1 1 1 -13 25 1  o 27.777  1.5369 7.7967  0.6001  8.3072  1.1599  7.2496  1.2435  28.736  2.0183 26.819  2.3184 1.917072       3.073798  
1 1 1 -13 25 2  o 66.691  2.1000 45.159  1.9454  45.969  3.5327  44.166  4.3297  67.455  2.6186 65.928  3.2837 1.527412       4.199956  
1 1 1 -13 25 3  o 44.513  1.6131 19.972  1.0152  20.757  2.0614  19.211  2.0002  45.376  2.2715 43.650  2.2911 1.725277       3.226284  
1 1 1 -13 25 4  o 49.004  1.5441 24.184  1.0686  25.294  2.2276  23.160  2.0537  50.076  2.2243 47.932  2.1423 2.143990       3.088177  
1 1 1 -13 25 5  o 24.931  1.4060 6.1606  0.4873  5.2708  0.8534  7.3446  1.1357  22.880  1.8650 26.983  2.1045 -4.103548      2.811974  
1 1 1 -13 25 6  o 42.162  2.0207 18.077  1.2047  17.694  2.3769  18.471  2.4427  41.711  2.8493 42.613  2.8661 -0.9025879     4.041396  
1 1 1 -13 25 7  o 13.747  1.1667 1.9131  0.2229  1.4403  0.4284  2.4259  0.4646  11.958  1.7913 15.536  1.4953 -3.577963      2.333390  
1 1 1 -13 25 8  o 24.880  1.2778 6.2710  0.4469  5.6479  0.9109  6.8712  0.8773  23.647  1.9261 26.113  1.6798 -2.466511      2.555648  
1 1 1 -13 25 9  o 6.8458  1.5133 0.4557  0.1687  0.2651  0.3290  0.6561  0.3461  5.7833  2.1427 7.9083  2.1375 -2.124986      3.026560  
1 1 1 -13 25 10 o 25.662  1.4117 6.6996  0.5082  6.3647  1.0753  6.9997  0.9635  25.024  2.1486 26.301  1.8318 -1.276545      2.823444  
1 1 1 -13 25 11 o 43.177  1.9705 19.175  1.1742  20.540  2.7414  18.152  2.0538  44.335  3.0917 42.019  2.4440 2.316288       3.941000  
1 1 1 -13 25 12 o 36.349  1.7749 13.613  0.8979  14.286  2.0283  13.077  1.6112  37.037  2.7382 35.662  2.2590 1.374523       3.549756  
1 1 1 -13 25 13 o 8.0873  1.1915 0.7031  0.1353  0.3915  0.2753  1.0041  0.2659  6.2143  1.9740 9.9603  1.3348 -3.746059      2.382933  
1 1 1 -13 25 14 o 10.618  1.1330 1.1160  0.1617  1.3670  0.4182  0.9577  0.2637  11.528  1.8140 9.7083  1.3579 1.819447       2.265925  
1 1 1 -13 25 15 o 13.910  1.3069 2.0001  0.2472  2.0622  0.5928  1.9556  0.4240  14.016  2.1148 13.805  1.5359 0.2117014      2.613716  
1 1 1 -13 25 16 o 18.116  1.6978 3.5359  0.4009  3.7174  1.0466  3.4233  0.6497  18.169  2.8802 18.064  1.7984 0.1057224      3.395574  
1 1 1 -13 25 17 o 10.473  1.5595 1.1948  0.2078  1.4947  0.5683  1.0219  0.3277  11.276  2.5753 9.6694  1.7594 1.606554       3.118903  
1 1 1 -13 25 18 o 5.6636  1.3992 0.2307  0.1212  0.7795  0.4166  0.0056  0.1709  8.0101  2.4075 3.3170  1.4265 4.693150       2.798364  
1 1 1 -13 26 1  o 65.404  3.0275 44.624  2.4264  43.364  6.8686  45.313  3.7517  64.022  5.3643 66.786  2.8087 -2.764442      6.055094  
1 1 1 -13 26 2  o 15.195  1.4519 2.3202  0.3108  2.1463  0.5830  2.5188  0.6659  14.591  1.9976 15.800  2.1074 -1.208413      2.903762  
1 1 1 -13 26 3  o 40.591  2.2301 16.860  1.2705  16.094  2.6848  17.547  2.4118  39.652  3.3854 41.530  2.9037 -1.877716      4.460108  
1 1 1 -13 26 4  o 26.213  1.5740 6.9553  0.5819  6.5738  1.1872  7.3220  1.1412  25.494  2.3285 26.932  2.1186 -1.438057      3.148082  
1 1 1 -13 26 5  o 23.228  1.4247 5.4467  0.4676  5.3004  0.9477  5.5891  0.9229  22.914  2.0679 23.541  1.9602 -0.6270809     2.849337  
1 1 1 -13 26 6  o 32.596  1.7818 10.795  0.8201  10.678  1.6862  10.905  1.5968  32.408  2.6015 32.785  2.4354 -0.3764191     3.563507  
1 1 1 -13 26 7  o 66.846  3.0820 47.188  2.9077  43.613  5.7840  50.802  5.8472  64.178  4.5062 69.515  4.2057 -5.337311      6.163936  
1 1 1 -13 26 8  o 41.171  1.9823 17.047  1.1012  19.461  2.7749  15.458  1.8257  43.381  3.1983 38.961  2.3430 4.419655       3.964675  
1 1 1 -13 26 9  o 55.988  2.8013 32.333  2.1386  38.530  5.2978  28.138  3.5864  60.023  4.4131 51.953  3.4516 8.069511       5.602623  
1 1 1 -13 26 10 o 19.645  1.0637 3.8252  0.2886  4.5408  0.6893  3.3099  0.4963  21.177  1.6275 18.113  1.3701 3.064102       2.127437  
1 1 1 -13 26 11 o 21.261  1.3699 4.4499  0.3657  5.1963  1.0608  4.0572  0.5582  22.478  2.3596 20.043  1.3924 2.434769       2.739829  
1 1 1 -13 26 12 o 12.878  1.1487 1.6493  0.2035  1.9918  0.4935  1.4089  0.3463  13.969  1.7663 11.786  1.4690 2.183750       2.297316  
1 1 1 -13 26 13 o 16.080  1.1893 2.5761  0.2521  2.9782  0.6694  2.3331  0.4044  16.993  1.9697 15.166  1.3334 1.827035       2.378545  
1 1 1 -13 26 14 o 22.909  1.5694 5.4799  0.5056  6.1107  1.1009  4.9440  0.9352  24.088  2.2852 21.729  2.1519 2.359024       3.138853  
1 1 1 -13 26 15 o 9.6351  1.3721 0.9797  0.1747  1.0563  0.4372  0.9287  0.2910  9.7766  2.2763 9.4935  1.5329 0.2831459      2.744267  
1 1 1 -13 26 16 o 21.454  1.7906 5.1368  0.5414  5.7057  1.1571  4.6365  1.0174  22.534  2.5674 20.374  2.4967 2.159805       3.581205  
1 1 1 -13 26 17 o 7.5667  1.4635 0.6503  0.1564  0.6334  0.3960  0.6613  0.2585  7.4131  2.3690 7.7203  1.7192 -0.3071609     2.927072  
1 1 1 -13 26 18 o 12.451  2.3068 2.0947  0.3951  3.0829  1.0185  1.4685  0.6454  14.498  3.5387 10.403  2.9602 4.095387       4.613566  
1 1 1 -13 27 1  o 37.342  2.1862 13.008  1.0424  19.927  3.1269  9.5472  1.5638  44.011  3.5524 30.672  2.5491 13.33902       4.372334  
1 1 1 -13 27 2  o 17.036  1.4353 2.8962  0.3410  3.7000  0.7648  2.2493  0.6155  19.148  1.9970 14.925  2.0621 4.223048       2.870563  
1 1 1 -13 27 3  o 5.6940  1.0268 0.3393  0.0834  0.2901  0.1736  0.3848  0.1604  5.3183  1.5421 6.0697  1.3562 -0.7514057     2.053596  
1 1 1 -13 27 4  o 23.241  1.6002 5.4630  0.5248  4.9359  1.0085  6.0349  1.0942  22.071  2.2847 24.410  2.2413 -2.339790      3.200495  
1 1 1 -13 27 5  o 63.363  2.9400 42.297  2.6036  39.518  5.5460  44.757  4.9075  61.110  4.5377 65.616  3.7396 -4.506226      5.880089  
1 1 1 -13 27 6  o 12.435  1.1906 0.8950  0.1251  3.7773  0.7552  0.3224  0.1500  19.318  1.9546 5.5516  1.3599 13.76667       2.381121  
1 1 1 -13 27 7  o 33.482  1.8883 11.424  0.8779  10.946  1.5632  12.036  2.0026  32.769  2.3852 34.196  2.9281 -1.427395      3.776626  
1 1 1 -13 27 8  o 24.462  1.3144 4.9992  0.3757  10.069  1.3654  3.0752  0.5182  31.459  2.1702 17.465  1.4836 13.99330       2.628817  
1 1 1 -13 27 9  o 28.192  1.7209 7.0902  0.5973  12.902  1.9577  4.5382  0.8596  35.285  2.7740 21.098  2.0373 14.18781       3.441749  
1 1 1 -13 27 10 o 16.565  1.2807 2.3775  0.2496  4.2528  0.8838  1.6396  0.3477  20.384  2.1679 12.746  1.3642 7.638466       2.561399  
1 1 1 -13 27 11 o 11.413  1.0388 1.1146  0.1421  2.1558  0.4921  0.6919  0.1998  14.547  1.6914 8.2789  1.2064 6.267876       2.077577  
1 1 1 -13 27 12 o 9.7307  1.2029 0.9543  0.1586  1.2321  0.3845  0.7592  0.2699  10.972  1.7522 8.4892  1.6486 2.482946       2.405855  
1 1 1 -13 27 13 o 19.353  1.2427 3.7304  0.3285  4.7898  0.8213  3.0243  0.5474  21.520  1.9081 17.187  1.5924 4.333628       2.485318  
1 1 1 -13 27 14 o 9.9802  1.2912 0.9909  0.1612  1.3167  0.4637  0.8174  0.2470  11.015  2.1823 8.9450  1.3806 2.070490       2.582348  
1 1 1 -13 27 15 o 8.3793  1.4307 0.7649  0.1611  0.8219  0.4041  0.7271  0.2680  8.5544  2.3082 8.2042  1.6910 0.3501749      2.861341  
1 1 1 -13 27 16 o 6.4734  1.5829 0.4403  0.1728  0.5098  0.4053  0.3886  0.3014  6.8728  2.3957 6.0740  2.0696 0.7988639      3.165890  
1 1 1 -13 27 17 o 12.242  2.0733 1.8585  0.3188  2.2748  0.9647  1.6530  0.4760  12.341  3.6540 12.143  1.9601 0.1977491      4.146567  
1 1 1 -13 28 1  o 11.627  2.1224 1.3698  0.3231  1.1698  0.5000  1.7348  0.9127  10.520  2.4247 12.734  3.4841 -2.213388      4.244766  
1 1 1 -13 28 2  o 55.616  1.6410 31.233  1.2345  32.613  3.0173  30.278  2.0893  56.506  2.6699 54.726  1.9089 1.779392       3.282076  
1 1 1 -13 28 3  o 11.982  1.0630 0.9775  0.1212  2.8164  0.6198  0.5305  0.1507  16.693  1.8564 7.2713  1.0360 9.421260       2.125941  
1 1 1 -13 28 4  o 12.686  2.4444 0.1877  0.0570  5.9096  2.1464  0.0317  0.0585  23.087  4.8072 2.2841  0.8897 20.80322       4.888810  
1 1 1 -13 28 5  o 4.4973  1.1108 0.1243  0.0507  0.3902  0.2864  0.0671  0.0616  6.2765  2.0154 2.7181  0.9350 3.558397       2.221685  
1 1 1 -13 28 6  o 16.804  2.2184 0.5273  0.1088  9.5111  2.5424  0.1257  0.1137  29.904  4.2510 3.7045  1.2708 26.19975       4.436861  
1 1 1 -13 28 7  o 9.0064  1.1636 0.6370  0.1204  1.7044  0.4608  0.2596  0.1629  12.971  1.7763 5.0423  1.5036 7.928189       2.327203  
1 1 1 -13 28 8  o 5.9646  1.3145 0.3371  0.1097  0.4553  0.3285  0.2779  0.1647  6.7394  2.1579 5.1897  1.5015 1.549671       2.628919  
1 1 1 -13 28 9  o 7.5199  1.2673 0.5775  0.1070  0.5618  0.3879  0.5835  0.1477  7.4198  2.3419 7.6200  0.9691 -0.2002344     2.534552  
1 1 1 -13 28 10 o 13.288  1.2098 0.7212  0.0993  5.0617  0.9266  0.2005  0.1112  22.184  2.0885 4.3916  1.2218 17.79212       2.419597  
1 1 1 -13 28 11 o 11.576  1.0683 1.1337  0.1411  2.8662  0.4870  0.4272  0.1986  16.799  1.4494 6.3531  1.5699 10.44595       2.136655  
1 1 1 -13 28 12 o 21.457  3.4407 2.1959  0.3170  14.766  4.1718  1.1623  0.3430  32.259  6.6905 10.656  1.6095 21.60289       6.881412  
1 1 1 -13 28 13 o 13.132  1.7389 1.1574  0.2073  4.1437  1.1520  0.5020  0.2528  19.426  2.9651 6.8380  1.8173 12.58816       3.477749  
1 1 1 -13 28 14 o 6.2454  1.1259 0.4211  0.1074  0.1896  0.2669  0.5771  0.1798  4.9741  1.9080 7.5167  1.1957 -2.542542      2.251738  
1 1 1 -13 28 15 o 11.340  1.3594 1.0073  0.1567  2.7255  0.7159  0.5259  0.2006  15.705  2.2792 6.9756  1.4823 8.729570       2.718832  
1 1 1 -13 28 16 o 6.7536  1.2073 0.5185  0.1181  0.3568  0.2704  0.6438  0.2096  5.7867  1.9604 7.7206  1.4096 -1.933808      2.414588  
1 1 1 -13 28 17 o 8.1854  1.7879 0.7046  0.1830  1.5263  0.6729  0.3977  0.2514  10.465  3.0370 5.9053  1.8874 4.560214       3.575720  
1 1 1 -13 29 1  o 50.594  5.1186 30.232  3.6553  30.714  7.1339  29.726  7.4963  51.308  6.9521 49.879  7.5145 1.428944       10.23713  
1 1 1 -13 29 2  o 42.307  3.0944 19.020  1.8416  20.244  3.9764  17.963  3.4303  43.448  4.5761 41.166  4.1665 2.282265       6.188716  
1 1 1 -13 29 3  o 36.069  2.9561 13.699  1.4973  15.750  3.2967  11.993  2.7431  38.470  4.2847 33.667  4.0738 4.802948       5.912214  
1 1 1 -13 29 4  o 9.0854  2.0870 0.7663  0.2609  0.6642  0.3719  1.0063  0.8738  7.9658  2.2408 10.205  3.5216 -2.239126      4.174028  
1 1 1 -13 29 5  o 7.9598  0.8282 0.4552  0.0647  1.1571  0.3127  0.2721  0.0816  10.710  1.4596 5.2095  0.7829 5.500643       1.656358  
1 1 1 -13 29 6  o 10.732  1.6773 0.4131  0.0852  3.2895  1.0658  0.1632  0.0926  17.491  3.1627 3.9739  1.1184 13.51698       3.354655  
1 1 1 -13 29 7  o 5.1857  1.0032 0.1044  0.0362  0.7668  0.3095  0.0166  0.0410  8.5263  1.8661 1.8451  0.7373 6.681256       2.006480  
1 1 1 -13 29 8  o 11.589  1.3403 0.7069  0.1169  3.3375  0.8418  0.2826  0.1358  17.989  2.3398 5.1896  1.3080 12.79902       2.680531  
1 1 1 -13 29 9  f 4.8342  0.9796 0.2222  0.0609  0.3111  0.1956  0.1820  0.0884  5.4986  1.6491 4.1698  1.0579 1.328840       1.959255  
1 1 1 -13 29 10 o 5.4473  1.1334 0.1969  0.0531  0.6078  0.3221  0.1158  0.0635  7.5530  2.0712 3.3416  0.9212 4.211393       2.266788  
1 1 1 -13 29 11 o 5.2738  1.0505 0.2206  0.0650  0.5554  0.2558  0.1065  0.0872  7.2096  1.7817 3.3380  1.1133 3.871639       2.100965  
1 1 1 -13 29 12 o 4.6574  1.0472 0.1869  0.0660  0.3653  0.2201  0.1104  0.0943  5.8954  1.7454 3.4194  1.1578 2.475928       2.094478  
1 1 1 -13 29 13 o 13.735  1.6404 0.7101  0.1256  6.0846  1.3808  0.1721  0.1382  23.273  2.9664 4.1977  1.4016 19.07523       3.280879  
1 1 1 -13 29 14 o 9.2851  1.5456 0.5502  0.1098  2.1660  0.7375  0.2676  0.1290  13.569  2.8121 5.0015  1.2834 8.567165       3.091153  
1 1 1 -13 29 15 o 6.7044  1.4598 0.4108  0.1202  0.8819  0.4539  0.2412  0.1634  8.6183  2.4921 4.7905  1.5209 3.827844       2.919528  
1 1 1 -13 29 16 o 4.5232  1.0382 0.1689  0.0762  0.4231  0.2118  0.0262  0.1189  6.1215  1.6798 2.9249  1.2206 3.196624       2.076435  
1 1 1 -13 30 1  o 18.301  2.0102 3.5439  0.5002  4.2688  1.0111  2.8342  0.9899  20.378  2.4808 16.224  3.1637 4.153772       4.020336  
1 1 1 -13 30 2  o 21.594  2.3036 4.9596  0.6817  5.8120  1.3966  4.1468  1.3316  23.638  2.9543 19.551  3.5353 4.086971       4.607152  
1 1 1 -13 30 3  o 41.094  3.7715 19.098  2.1837  17.993  4.1079  20.353  4.6619  40.006  5.1341 42.182  5.5259 -2.175575      7.542905  
1 1 1 -13 30 4  o 7.1070  1.7265 0.4454  0.1936  0.3009  0.3020  0.7033  0.5391  5.8209  2.0642 8.3930  2.7681 -2.572154      3.452995  
1 1 1 -13 30 5  o 28.299  2.7602 8.4534  1.0904  7.3004  1.9403  9.9326  2.4892  26.217  3.7004 30.381  4.0967 -4.163570      5.520473  
1 1 1 -13 30 6  o 12.840  2.2342 1.6788  0.3553  1.4118  0.5257  2.2354  1.0959  11.514  2.3641 14.166  3.7918 -2.651553      4.468424  
1 1 1 -13 30 7  o 15.089  2.3290 1.0060  0.1265  5.5776  1.9440  0.6879  0.1353  21.902  4.5858 8.2766  0.8173 13.62526       4.658068  
1 1 1 -13 30 8  o 6.5215  1.3631 0.1450  0.0474  1.2536  0.5511  0.0407  0.0518  10.749  2.5903 2.2942  0.8503 8.454628       2.726248  
1 1 1 -13 30 9  o 2.2321  0.8485 0.0000  0.0000  ?       ?       0.0349  0.0524  ?       ?      2.2321  0.8485 ?              ?         
1 1 1 -13 30 10 o 14.812  2.4991 0.3078  0.0770  9.0096  2.5469  0.0366  0.0794  27.028  4.8911 2.5958  1.0293 24.43220       4.998241  
1 1 1 -13 30 11 o 12.476  2.1802 0.2420  0.0673  6.2536  1.8581  0.0162  0.0698  22.658  4.2569 2.2928  0.9442 20.36556       4.360358  
1 1 1 -13 30 12 o 14.850  3.6591 0.6709  0.1590  11.162  3.7672  0.2087  0.1660  25.094  7.1551 4.6063  1.5360 20.48753       7.318157  
1 1 1 -13 30 13 o 10.900  1.5899 0.7208  0.1216  2.9653  0.8976  0.3692  0.1406  15.908  2.9311 5.8929  1.2329 10.01528       3.179817  
1 1 1 -13 30 14 o 6.1066  1.5084 0.2589  0.0903  0.8599  0.5320  0.1361  0.1087  8.4976  2.7488 3.7156  1.2429 4.782018       3.016743  
1 1 1 -13 30 15 o 4.9658  1.3782 0.1586  0.0885  0.5240  0.4346  0.0651  0.1111  6.8145  2.4701 3.1170  1.2233 3.697462       2.756437  
1 1 1 -13 30 16 o 7.2099  1.9257 0.6515  0.2666  0.7007  0.4297  0.5711  0.7025  7.3794  2.4714 7.0403  2.9538 0.3391194      3.851324  
1 1 1 -13 31 1  o 32.643  2.8841 11.560  1.3180  12.061  2.4880  10.995  2.8027  33.616  3.7006 31.670  4.4248 1.946028       5.768268  
1 1 1 -13 31 2  o 14.761  2.4973 2.4320  0.5263  3.1491  1.0170  1.6627  1.0910  17.112  3.0843 12.410  3.9286 4.701181       4.994639  
1 1 1 -13 31 3  o 24.980  2.5088 6.6180  0.8557  6.3871  1.4756  6.9367  2.0370  24.692  2.9879 25.267  4.0309 -0.5744343     5.017562  
1 1 1 -13 31 4  o 34.395  3.0563 13.124  1.4578  13.138  2.6363  13.106  3.2610  34.811  3.7866 33.979  4.7986 0.8327141      6.112682  
1 1 1 -13 31 5  o 18.311  2.1786 3.6273  0.5394  3.8738  0.9984  3.3377  1.1731  19.274  2.5899 17.347  3.5039 1.926792       4.357179  
1 1 1 -13 31 6  o 19.678  2.4950 4.2422  0.6783  4.7510  1.4058  3.7680  1.3106  21.027  3.3430 18.329  3.7048 2.697828       4.990042  
1 1 1 -13 31 7  o 12.258  2.0370 1.6357  0.3905  2.6603  0.7721  0.5873  0.7901  15.980  2.4160 8.5374  3.2804 7.442173       4.074055  
1 1 1 -13 31 8  o 24.253  3.5318 7.2318  1.1690  7.4104  2.4388  7.0675  2.2451  24.389  5.1586 24.117  4.8251 0.2716370      7.063519  
1 1 1 -13 31 9  o 9.1335  1.3323 0.8203  0.1421  1.0706  0.4628  0.7093  0.2051  9.9032  2.3656 8.3637  1.2263 1.539507       2.664540  
1 1 1 -13 31 10 o 4.7700  1.3967 0.0796  0.0532  0.4935  0.4993  0.0303  0.0595  7.2635  2.6463 2.2765  0.8946 4.987016       2.793417  
1 1 1 -13 31 11 o 5.1104  1.4868 0.0799  0.0497  0.6783  0.5747  0.0234  0.0543  8.0905  2.8496 2.1303  0.8494 5.960130       2.973500  
1 1 1 -13 31 12 f 7.1242  1.3454 0.2978  0.0733  1.2944  0.5140  0.1320  0.0855  10.662  2.4587 3.5864  1.0933 7.075651       2.690845  
1 1 1 -13 31 13 o 4.6822  1.1761 0.1116  0.0678  0.5522  0.3237  -0.0051 0.0858  7.0191  2.1246 2.3453  1.0096 4.673835       2.352250  
1 1 1 -13 31 14 o 6.3157  1.3862 0.2146  0.0679  1.1762  0.5091  0.0665  0.0784  9.7971  2.5672 2.8344  1.0468 6.962665       2.772386  
1 1 1 -13 31 15 o 11.010  2.9913 2.3689  0.6667  2.2429  1.0240  2.6041  1.9107  11.625  3.8149 10.395  4.6085 1.229619       5.982583  
1 1 1 -13 32 1  o 32.471  3.3308 12.094  1.5274  11.620  3.0829  12.560  3.0273  31.704  4.8621 33.238  4.5539 -1.534571      6.661677  
1 1 1 -13 32 2  o 16.991  1.8067 3.0109  0.4338  2.9739  0.8452  3.0498  0.8911  16.899  2.5009 17.083  2.6080 -0.1846256     3.613367  
1 1 1 -13 32 3  o 9.8210  1.8699 1.0520  0.2752  1.3453  0.4950  0.6848  0.6197  11.216  2.2858 8.4260  2.9600 2.789965       3.739855  
1 1 1 -13 32 4  f 17.659  1.8037 3.2478  0.4488  2.8610  0.8503  3.6803  0.9507  16.543  2.5698 18.775  2.5318 -2.231951      3.607486  
1 1 1 -13 32 5  o 22.683  3.1498 6.0176  0.9708  6.0350  2.0396  6.0018  1.8524  22.547  4.6794 22.819  4.2176 -0.2718868     6.299582  
1 1 1 -13 32 6  o 14.991  2.1638 2.4341  0.4330  2.3124  0.7323  2.6102  1.0594  14.847  2.4663 15.136  3.5560 -0.2889824     4.327554  
1 1 1 -13 32 7  o 16.279  2.4791 2.8806  0.5262  2.1725  0.8479  4.0390  1.3870  13.907  3.1249 18.651  3.8496 -4.744038      4.958251  
1 1 1 -13 32 8  o 25.087  3.9841 8.4486  1.3779  8.3131  2.6488  8.5955  2.8720  25.117  5.4269 25.058  5.8344 0.5965996E-01  7.968143  
1 1 1 -13 32 9  o 14.607  2.6005 2.5486  0.5409  2.1763  1.0988  2.9097  1.0654  13.424  3.8761 15.790  3.4680 -2.365900      5.201084  
1 1 1 -13 32 10 o 11.565  1.3026 0.8214  0.1154  2.8871  0.7869  0.4664  0.1352  16.347  2.4069 6.7828  0.9968 9.564194       2.605141  
1 1 1 -13 32 11 o 6.1959  1.2987 0.2957  0.0659  0.6605  0.4236  0.2285  0.0781  7.7147  2.4484 4.6771  0.8672 3.037613       2.597486  
1 1 1 -13 32 12 o 9.0017  2.2963 0.2381  0.0732  3.4602  1.4487  0.0666  0.0771  15.170  4.4736 2.8330  1.0390 12.33735       4.592697  
1 1 1 -13 32 13 o 7.1728  1.4329 0.1719  0.0468  1.7755  0.6439  0.0462  0.0505  12.016  2.7393 2.3296  0.8420 9.686477       2.865791  
1 1 1 -13 32 14 o 9.0841  2.2214 1.1386  0.3410  1.0894  0.5790  1.2090  0.8297  9.0472  2.8619 9.1210  3.3982 -0.7387829E-01 4.442772  
1 1 1 -13 33 1  o 24.522  2.9730 6.9246  0.9952  7.1296  1.8655  6.6903  2.1332  25.384  3.6746 23.659  4.6746 1.725088       5.945960  
1 1 1 -13 33 2  o 10.784  1.9081 1.2490  0.2643  1.3041  0.3916  1.1347  0.8128  11.285  1.7352 10.283  3.3989 1.001876       3.816220  
1 1 1 -13 33 3  o 33.713  4.3646 15.032  2.0127  16.790  3.9301  13.186  4.1255  36.903  5.3249 30.522  6.9170 6.381208       8.729202  
1 1 1 -13 33 4  o 25.896  3.0561 7.8148  1.0906  9.0962  2.3230  6.6809  2.0556  28.164  4.1239 23.628  4.5113 4.536003       6.112199  
1 1 1 -13 33 5  o 19.147  3.1404 4.4786  0.8391  5.1599  1.6311  3.7567  1.7282  20.995  4.0282 17.298  4.8189 3.696205       6.280771  
1 1 1 -13 33 6  o 7.1765  1.7092 0.4700  0.1830  0.2984  0.2741  0.8146  0.5505  5.6358  1.9696 8.7172  2.7938 -3.081405      3.418307  
1 1 1 -13 33 7  o 14.350  2.7423 2.4947  0.5719  2.6821  1.0654  2.2775  1.2347  15.087  3.5801 13.614  4.1549 1.473314       5.484601  
1 1 1 -13 33 8  o 11.170  2.1956 1.3928  0.3593  0.9532  0.6311  1.9738  0.8342  9.2901  2.9927 13.051  3.2134 -3.760530      4.391119  
1 1 1 -13 33 9  o 11.707  2.6677 1.5904  0.5225  2.7333  1.2112  0.7232  0.9190  14.575  4.0247 8.8387  3.5026 5.736629       5.335442  
1 1 1 -13 33 10 o 10.158  2.2579 1.2466  0.3732  1.5223  0.6919  0.9238  0.8102  11.244  3.0144 9.0725  3.3623 2.171946       4.515726  
1 1 1 -13 33 11 o 7.9015  2.1750 0.5988  0.2778  0.4695  0.3803  0.9490  1.0307  6.6503  2.3205 9.1526  3.6794 -2.502319      4.350012  
1 1 1 -13 33 12 o 6.3734  1.7066 0.3952  0.2108  0.4476  0.3662  0.3240  0.4966  6.4473  2.2744 6.2995  2.5451 0.1478176      3.413238  
1 1 1 -13 33 13 o 5.9318  1.7195 0.2894  0.1975  0.2179  0.2892  0.4432  0.6225  5.0465  1.9751 6.8170  2.8152 -1.770522      3.438968  
1 1 1 -13 34 1  o 21.620  2.7071 5.4286  0.7979  6.2087  1.5583  4.6100  1.6352  23.713  3.2858 19.526  4.3030 4.187061       5.414114  
1 1 1 -13 34 2  o 8.6166  2.1240 0.7293  0.3061  0.5368  0.5112  1.0168  0.7632  7.5015  2.6831 9.7318  3.2935 -2.230273      4.248021  
1 1 1 -13 34 3  o 27.145  4.1887 10.087  1.5517  10.680  3.3858  9.5846  2.8644  27.368  6.3105 26.923  5.5097 0.4450741      8.377315  
1 1 1 -13 34 4  o 11.276  1.9657 1.4393  0.3059  1.5728  0.5188  1.2475  0.7456  12.056  2.2356 10.496  3.2339 1.560384       3.931428  
1 1 1 -13 34 5  f 8.0831  2.0635 0.5743  0.2697  0.3172  0.4055  1.0851  0.8055  6.2325  2.3631 9.9337  3.3836 -3.701196      4.127078  
1 1 1 -13 34 6  o 26.483  5.1581 11.894  2.0069  12.214  3.7017  11.515  4.3833  28.210  6.6597 24.755  7.8786 3.455454       10.31621  
1 1 1 -13 34 7  o 8.4887  1.9343 0.7773  0.2772  1.0439  0.5139  0.4651  0.6018  9.6012  2.6086 7.3762  2.8569 2.224958       3.868673  
1 1 1 -13 34 8  o 16.123  3.2766 3.6466  0.7894  3.8092  1.4651  3.4567  1.7118  16.883  4.3207 15.362  4.9270 1.520710       6.553175  
1 1 1 -13 34 9  o 18.874  4.4735 7.1645  1.4074  6.8965  2.6026  7.4801  3.0649  19.202  6.0667 18.546  6.5759 0.6554356      8.946924  
1 1 1 -13 34 10 o 13.754  3.6637 3.4702  0.9596  3.0321  1.7260  4.0187  2.1611  13.251  4.9082 14.258  5.4407 -1.007076      7.327494  
1 1 1 -13 34 11 o 10.747  2.2582 1.5399  0.3978  2.1105  0.7671  0.9252  0.8263  12.844  3.0313 8.6504  3.3481 4.193710       4.516486  
1 1 1 -13 34 12 o 12.634  2.9672 2.7981  0.6280  2.9466  1.1622  2.6236  1.3662  13.453  4.0164 11.815  4.3688 1.637691       5.934426  
1 1 1 -13 35 1  o 11.943  2.1395 1.6131  0.3553  1.4705  0.6228  1.8025  0.8269  11.432  2.7530 12.454  3.2758 -1.022368      4.278995  
1 1 1 -13 35 2  o 25.754  5.7636 12.884  2.3642  14.654  4.9013  11.234  4.5673  27.695  8.2438 23.813  8.0570 3.881620       11.52715  
1 1 1 -13 35 3  o 11.319  1.8264 1.4652  0.2942  1.8849  0.5237  0.9273  0.6712  13.427  1.9502 9.2109  3.0885 4.216479       3.652704  
1 1 1 -13 35 4  o 20.577  3.2362 5.4838  0.9074  5.2191  1.6393  5.8119  2.0323  20.458  4.1512 20.697  4.9658 -0.2396946     6.472340  
1 1 1 -13 35 5  o 12.397  2.0051 1.8188  0.3334  2.0990  0.5386  1.3633  0.8754  14.116  1.9077 10.678  3.5273 3.437936       4.010162  
1 1 1 -13 35 6  o 11.314  1.9939 1.4981  0.3180  1.6263  0.5854  1.3457  0.6961  11.983  2.5221 10.645  3.0889 1.338223       3.987711  
1 1 1 -13 35 7  f 15.408  2.6037 3.0270  0.5562  3.3711  1.2233  2.7401  1.0200  16.066  3.8515 14.749  3.5048 1.316454       5.207452  
1 1 1 -13 35 8  o 7.4295  1.8814 0.5871  0.2475  0.6213  0.4195  0.5377  0.6034  7.4455  2.4418 7.4134  2.8629 0.3206110E-01  3.762744  
1 1 1 -13 35 9  o 6.8665  1.7282 0.4708  0.2230  0.7637  0.4531  0.1871  0.4390  8.0548  2.5292 5.6782  2.3558 2.376542       3.456354  
1 1 1 -13 35 10 o 11.240  2.6757 1.9081  0.5037  1.9297  1.0128  1.8868  1.0020  11.292  3.7941 11.188  3.7738 0.1037178      5.351324  
1 1 1 -13 35 11 o 5.2775  1.5039 0.1943  0.1780  0.3293  0.3151  0.0191  0.4092  5.6599  2.0971 4.8951  2.1561 0.7648826      3.007732  
1 1 1 -13 36 1  o 19.890  5.3928 9.7361  2.1266  10.337  4.2924  9.1465  4.2148  20.540  7.7139 19.241  7.5381 1.298857       10.78554  
1 1 1 -13 36 2  f 9.7181  1.9949 1.0684  0.2764  0.9542  0.4497  1.2507  0.7176  9.1822  2.4159 10.254  3.1753 -1.071647      3.989849  
1 1 1 -13 36 3  o 10.563  2.0794 1.3263  0.3371  1.7096  0.6343  0.8916  0.7193  12.185  2.6755 8.9409  3.1841 3.244414       4.158895  
1 1 1 -13 36 4  o 5.0054  1.4593 0.0901  0.1690  -0.0570 0.3121  0.2638  0.3687  4.2534  1.8771 5.7573  2.2348 -1.503886      2.918504  
1 1 1 -13 36 5  o 17.060  2.7847 3.9066  0.6639  4.5408  1.2912  3.2355  1.3666  19.022  3.5264 15.098  4.3109 3.923304       5.569492  
1 1 1 -13 36 6  o 9.2873  2.1067 0.9930  0.2834  0.9123  0.4178  1.1629  0.8806  8.8985  2.3229 9.6761  3.5153 -0.7776051     4.213496  
1 1 1 -13 36 7  o 7.2746  1.6591 0.4949  0.2066  1.1338  0.5186  0.0718  0.3434  9.7209  2.6113 4.8284  2.0474 4.892556       3.318199  
1 1 1 -13 36 8  o 14.760  3.5381 4.0028  0.8842  4.3422  1.7774  3.6669  1.7593  15.491  5.0257 14.029  4.9814 1.462524       7.076156  
1 1 1 -13 36 9  o 5.9076  1.6281 0.3125  0.1683  0.2043  0.2465  0.5454  0.5302  4.8103  1.8368 7.0048  2.6885 -2.194526      3.256103  
1 1 1 -13 36 10 o 9.4672  1.9403 1.2021  0.2869  1.4374  0.5111  0.9009  0.6542  10.754  2.4327 8.1804  3.0235 2.573614       3.880658  
1 1 1 -13 37 1  o 16.310  4.5953 6.6743  1.6021  6.8750  3.4896  6.5040  2.9619  15.906  6.6231 16.714  6.3719 -0.8075180     9.190510  
1 1 1 -13 37 2  o 11.271  2.0826 1.5477  0.3320  1.4685  0.5973  1.6467  0.7475  11.091  2.7116 11.452  3.1616 -0.3607206     4.165206  
1 1 1 -13 37 3  o 7.5753  1.9623 0.5876  0.2850  0.8792  0.5744  0.3003  0.5659  8.6063  2.8572 6.5443  2.6906 2.061951       3.924674  
1 1 1 -13 37 4  o 13.143  2.6390 2.3495  0.5120  2.9282  1.1352  1.8741  0.9325  14.541  3.8444 11.745  3.6162 2.795826       5.277914  
1 1 1 -13 37 5  o 10.896  1.8825 1.5201  0.3153  2.0495  0.5019  0.6252  0.8483  13.775  1.8217 8.0171  3.2949 5.757728       3.764935  
1 1 1 -13 37 6  o 13.904  4.1559 5.2902  1.4411  5.7170  2.6809  4.7941  3.1160  14.879  5.9538 12.928  5.7998 1.951234       8.311771  
1 1 1 -13 37 7  o 10.143  2.4994 1.4433  0.4165  2.1230  1.0868  1.0210  0.6752  11.513  3.9303 8.7718  3.0888 2.741620       4.998790  
1 1 1 -13 37 8  o 6.1255  1.7653 0.3060  0.2230  0.1228  0.3554  0.6145  0.5985  4.9627  2.0925 7.2883  2.8436 -2.325584      3.530505  
1 1 1 -13 37 9  o 6.2339  1.8684 0.3429  0.2536  0.3179  0.3739  0.3956  0.7878  5.6740  2.2387 6.7938  2.9920 -1.119746      3.736816  
1 1 1 -13 38 1  o 11.883  2.3543 1.8444  0.4242  2.9159  0.9924  1.0442  0.7411  14.752  3.4262 9.0148  3.2298 5.737219       4.708522  
1 1 1 -13 38 2  o 8.3833  1.8732 0.8497  0.2584  1.0868  0.4935  0.5890  0.5426  9.4526  2.5512 7.3139  2.7434 2.138740       3.746311  
1 1 1 -13 38 3  o 8.5087  1.8657 0.8703  0.2365  0.7823  0.3841  1.0114  0.6156  8.1254  2.2746 8.8920  2.9580 -0.7665825     3.731479  
1 1 1 -13 38 4  o 12.197  3.5792 0.0000  0.0000  ?       ?       2.1680  0.9295  ?       ?      12.197  3.5792 ?              ?         
1 1 1 -13 38 5  f 7.8384  2.0223 0.7665  0.2911  0.7889  0.6118  0.7461  0.5552  7.9219  2.9247 7.7550  2.7939 0.1668773      4.044673  
1 1 1 -13 38 6  o 13.582  3.4445 4.0044  0.8775  4.8858  1.7388  3.1064  1.7714  15.481  4.9658 11.684  4.7747 3.797813       6.888907  
1 1 1 -13 38 7  o 5.8697  1.7092 0.2584  0.1547  0.0866  0.2012  0.8306  0.6699  3.9132  1.6059 7.8262  3.0177 -3.913037      3.418375  
1 1 1 -13 39 1  f 11.836  4.8608 3.3545  1.8448  3.3545  1.8448  ?       ?       11.836  4.8608 ?       ?      ?              ?         
1 1 1 -13 39 2  o 6.9448  1.6288 0.5479  0.2036  0.7540  0.3277  0.2100  0.5374  7.9757  2.0448 5.9138  2.5360 2.061920       3.257660  
1 1 1 -13 39 3  o 5.6434  1.5091 0.3103  0.1608  0.4721  0.3860  0.1948  0.2757  6.4305  2.3284 4.8563  1.9203 1.574154       3.018122  
1 1 1 -13 39 4  o 9.8450  2.2941 1.4224  0.3762  2.0512  0.8448  0.9175  0.6782  11.575  3.4170 8.1149  3.0620 3.460184       4.588241  
1 1 1 -12 0  1  o 144.982 2.9562 210.398 6.0134  197.778 11.132  225.223 13.078  140.298 3.9744 149.667 4.3772 -0.000000      0.000000  
1 1 1 -12 0  2  f 118.168 2.5217 140.066 3.9284  139.227 6.4737  141.361 9.9916  117.829 2.7504 118.507 4.2274 -0.000000      0.000000  
1 1 1 -12 0  3  f 49.460  2.7409 25.025  1.8867  23.605  3.8675  26.378  3.6838  48.005  4.0851 50.914  3.6555 0.000000       0.000000  
1 1 1 -12 0  4  o 60.607  3.0024 37.020  2.5178  33.275  4.5128  41.747  5.6954  57.189  3.9846 64.025  4.4923 -0.000000      0.000000  
1 1 1 -12 0  5  o 39.708  2.0957 16.018  1.1596  16.846  2.4723  15.286  2.1838  40.660  3.0751 38.755  2.8482 0.000000       0.000000  
1 1 1 -12 0  6  o 28.129  1.3739 8.0308  0.5413  8.0932  1.0882  7.9690  1.0769  28.238  1.9454 28.019  1.9406 0.000000       0.000000  
1 1 1 -12 0  7  o 80.938  3.6604 66.661  4.1405  59.010  8.0374  74.791  8.5397  76.046  5.3376 85.830  5.0104 0.000000       0.000000  
1 1 1 -12 0  8  f 112.968 3.9470 129.188 6.0667  132.245 14.331  126.944 10.520  113.885 6.3332 112.051 4.7123 -0.000000      0.000000  
1 1 1 -12 0  9  o 21.365  2.0277 4.6324  0.5766  6.1249  1.4044  3.5927  0.9783  24.184  2.9778 18.546  2.7530 0.000000       0.000000  
1 1 1 -12 0  10 o 36.560  1.6431 13.540  0.8398  13.715  1.7672  13.381  1.6001  36.766  2.4248 36.354  2.2178 -0.000000      0.000000  
1 1 1 -12 0  11 o 38.145  1.9060 14.788  1.0158  13.440  1.9742  16.218  2.0924  36.315  2.7493 39.975  2.6407 -0.000000      0.000000  
1 1 1 -12 0  12 o 155.568 2.8880 243.865 6.3259  240.354 13.157  247.116 12.184  154.437 4.2667 156.699 3.8931 -0.000000      0.000000  
1 1 1 -12 0  13 o 100.914 3.5084 103.541 4.7915  101.923 11.319  104.729 8.3086  99.992  5.6988 101.836 4.0937 0.000000       0.000000  
1 1 1 -12 0  14 o 138.752 4.7620 197.194 9.2917  198.549 18.273  195.793 18.904  139.310 6.5899 138.195 6.8760 -0.000000      0.000000  
1 1 1 -12 0  15 o 17.720  2.5957 3.5045  0.5709  4.2542  1.2180  2.8430  1.0745  19.957  3.2800 15.482  4.0239 -0.000000      0.000000  
1 1 1 -12 0  16 o 100.115 4.5957 104.729 6.2864  100.420 14.161  108.169 11.305  97.707  7.3285 102.524 5.5475 0.000000       0.000000  
1 1 1 -12 0  17 o 30.900  1.8267 9.8204  0.7840  8.6522  1.5350  11.040  1.6024  28.944  2.6953 32.855  2.4662 -0.000000      0.000000  
1 1 1 -12 0  18 o 14.923  4.2293 2.7420  1.0921  2.7420  1.0921  2.7420  1.0921  14.923  4.2293 14.923  4.2293 0.000000       0.000000  
1 1 1 -12 0  19 o 60.579  3.1163 37.650  3.7545  37.650  3.7545  37.650  3.7545  60.579  3.1163 60.579  3.1163 -0.000000      0.000000  
1 1 1 -12 0  20 o 84.969  4.5723 77.104  7.7227  77.104  7.7227  77.104  7.7227  84.969  4.5723 84.969  4.5723 -0.000000      0.000000  
1 1 1 -12 0  21 o 36.374  2.6010 13.790  1.8728  13.790  1.8728  13.790  1.8728  36.374  2.6010 36.374  2.6010 -0.000000      0.000000  
1 1 1 -12 0  22 o 5.7634  2.7900 0.5099  0.3721  0.5099  0.3721  0.5099  0.3721  5.7634  2.7900 5.7634  2.7900 0.000000       0.000000  
1 1 1 -12 0  23 o 13.630  1.7140 1.9318  0.4723  1.9318  0.4723  1.9318  0.4723  13.630  1.7140 13.630  1.7140 0.000000       0.000000  
1 1 1 -12 0  24 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -12 1  1  o 113.528 2.2738 129.771 3.5946  124.397 7.8803  134.279 6.6094  111.321 3.5395 115.735 2.8554 -4.413887      4.547652  
1 1 1 -12 1  2  f 23.168  1.6954 5.4452  0.5450  4.2351  1.0900  6.6553  1.0899  20.557  2.6513 25.780  2.1139 -5.223103      3.390848  
1 1 1 -12 1  3  o 79.680  1.6155 63.617  1.8195  61.078  3.6269  66.173  3.6510  78.081  2.3225 81.278  2.2460 -3.196228      3.230905  
1 1 1 -12 1  4  o 64.661  2.5022 42.008  2.2880  42.009  4.5509  42.006  4.6013  64.664  3.5189 64.658  3.5582 0.5813599E-02  5.004325  
1 1 1 -12 1  5  o 49.613  1.6267 24.607  1.1260  24.040  2.0421  25.305  2.5100  48.987  2.0843 50.239  2.4981 -1.252377      3.253428  
1 1 1 -12 1  6  o 81.964  2.0734 66.940  2.3208  70.568  5.5659  64.345  3.9804  83.814  3.3204 80.113  2.4843 3.700607       4.146879  
1 1 1 -12 1  7  o 83.726  2.5988 69.927  3.0508  62.943  5.5459  78.466  6.7809  79.138  3.5040 88.315  3.8390 -9.177475      5.197685  
1 1 1 -12 1  8  o 68.566  2.0154 47.255  1.9448  47.969  3.6999  46.464  4.0996  69.130  2.6760 68.002  3.0144 1.127930       4.030821  
1 1 1 -12 1  9  o 75.873  2.1435 57.888  2.2981  59.394  4.5402  56.345  4.6536  76.882  2.9527 74.863  3.1081 2.019051       4.287020  
1 1 1 -12 1  10 o 70.354  1.6968 49.672  1.6870  52.421  3.4014  46.967  3.3468  72.290  2.3526 68.418  2.4459 3.872253       3.393690  
1 1 1 -12 1  11 o 49.277  1.6099 24.318  1.1162  23.812  2.0962  24.894  2.3876  48.737  2.1506 49.817  2.3964 -1.080017      3.219844  
1 1 1 -12 1  12 o 76.274  1.7186 58.220  1.8345  60.340  4.0468  56.462  3.3557  77.520  2.6101 75.028  2.2363 2.491768       3.437104  
1 1 1 -12 1  13 o 40.720  1.4020 16.628  0.8049  16.472  1.6809  16.771  1.5444  40.533  2.0735 40.908  1.8876 -0.3749847     2.804030  
1 1 1 -12 1  14 o 42.578  1.3831 18.209  0.8284  18.673  1.5790  17.696  1.7428  43.158  1.8293 41.998  2.0748 1.159798       2.766109  
1 1 1 -12 1  15 o 62.764  1.4797 39.527  1.3131  40.416  2.6747  38.669  2.5793  63.456  2.1075 62.073  2.0776 1.383286       2.959419  
1 1 1 -12 1  16 o 32.716  1.4218 10.872  0.6482  12.785  1.2803  8.9103  1.3128  35.680  1.7942 29.753  2.2062 5.926575       2.843678  
1 1 1 -12 1  17 o 19.795  1.6662 3.9114  0.4607  4.6056  1.0484  3.3670  0.8220  21.333  2.4572 18.257  2.2512 3.075352       3.332500  
1 1 1 -12 1  18 o 34.057  1.6593 11.090  0.7218  14.645  2.1033  9.2322  1.0990  37.867  2.7772 30.246  1.8168 7.620235       3.318666  
1 1 1 -12 1  19 o 52.273  3.9743 30.578  2.9372  30.372  5.7892  30.790  5.9623  52.164  5.5490 52.381  5.6913 -0.2164497     7.948695  
1 1 1 -12 1  20 o 25.595  1.5294 6.7206  0.5519  6.9011  1.1651  6.5581  1.0485  25.894  2.2497 25.297  2.0725 0.5972729      3.058803  
1 1 1 -12 1  21 f 14.139  1.7124 2.1317  0.3236  3.2805  0.7246  1.2048  0.5847  17.813  2.0340 10.464  2.7555 7.348758       3.424896  
1 1 1 -12 1  22 o 28.732  1.8345 8.8070  0.7312  8.2023  1.2922  9.5952  1.6842  27.806  2.3236 29.658  2.8393 -1.851995      3.668906  
1 1 1 -12 1  23 o 9.6209  2.2895 1.0057  0.2998  1.6360  1.0804  0.7637  0.4149  11.070  3.9064 8.1718  2.3890 2.898313       4.579028  
1 1 1 -12 1  24 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -12 2  1  o 23.867  1.6241 5.6471  0.5284  6.0823  1.2813  5.3416  0.8993  24.636  2.6004 23.098  1.9466 1.538111       3.248253  
1 1 1 -12 2  2  o 50.495  2.0215 25.599  1.4273  25.160  3.1070  25.972  2.6400  50.082  3.1019 50.908  2.5929 -0.8260536     4.042926  
1 1 1 -12 2  3  o 189.641 2.5262 360.781 6.4522  363.672 15.768  358.778 10.921  190.139 4.1464 189.142 2.8870 0.9963226      5.052442  
1 1 1 -12 2  4  o 196.352 2.8319 385.875 7.1988  396.446 19.124  379.494 11.545  198.226 4.8238 194.477 2.9681 3.748764       5.663781  
1 1 1 -12 2  5  o 166.075 3.1501 276.794 6.9729  284.688 17.528  271.578 11.579  167.777 5.2235 164.373 3.5223 3.404755       6.300122  
1 1 1 -12 2  6  o 57.617  2.2731 33.429  1.8450  30.376  3.7174  36.437  3.6632  54.985  3.3804 60.249  3.0400 -5.263802      4.546266  
1 1 1 -12 2  7  o 90.413  3.2230 83.441  4.0128  74.192  8.8464  91.120  7.3442  85.663  5.1635 95.164  3.8587 -9.500534      6.446043  
1 1 1 -12 2  8  o 37.796  1.3832 14.272  0.7371  15.951  1.5594  12.766  1.3977  39.898  1.9542 35.693  1.9579 4.205223       2.766304  
1 1 1 -12 2  9  o 16.782  1.6242 2.8248  0.3854  2.8917  0.7748  2.7585  0.7670  16.981  2.2815 16.584  2.3124 0.3962498      3.248430  
1 1 1 -12 2  10 o 40.280  1.2552 16.250  0.7137  16.140  1.3770  16.368  1.4818  40.141  1.7153 40.419  1.8330 -0.2783661     2.510360  
1 1 1 -12 2  11 o 108.574 2.8465 119.273 4.3384  113.065 9.1412  124.881 8.2572  105.806 4.3198 111.342 3.7081 -5.535698      5.692999  
1 1 1 -12 2  12 o 28.923  1.6122 8.3966  0.6568  9.5303  1.3518  7.3251  1.2775  30.826  2.1926 27.019  2.3641 3.807165       3.224355  
1 1 1 -12 2  13 o 55.389  1.3614 30.699  1.0648  32.600  2.2233  28.952  2.0435  57.030  1.9493 53.748  1.9010 3.282440       2.722791  
1 1 1 -12 2  14 o 94.667  2.0440 90.259  2.7135  91.098  5.0665  89.291  5.8427  95.186  2.6614 94.147  3.1030 1.039825       4.087937  
1 1 1 -12 2  15 o 87.226  1.9348 76.542  2.3856  73.015  4.6825  80.206  4.8632  85.175  2.7487 89.277  2.7237 -4.101288      3.869632  
1 1 1 -12 2  16 o 79.193  1.7472 63.646  1.9254  67.740  3.5774  58.874  4.1696  82.041  2.1803 76.346  2.7307 5.695198       3.494340  
1 1 1 -12 2  17 o 35.729  1.7333 12.677  0.8604  10.495  1.5027  15.600  2.0129  32.220  2.3320 39.238  2.5650 -7.018715      3.466590  
1 1 1 -12 2  18 o 28.416  1.5775 8.1805  0.6197  8.2456  1.4149  8.1298  1.1028  28.469  2.4849 28.362  1.9441 0.1065121      3.155040  
1 1 1 -12 2  19 o 23.371  1.8752 5.6490  0.5962  3.6181  1.1072  8.0188  1.2920  18.709  2.9589 28.033  2.3045 -9.323782      3.750466  
1 1 1 -12 2  20 o 9.1123  1.8788 0.8110  0.2362  0.5498  0.3629  1.2978  0.6763  7.2997  2.2578 10.925  3.0036 -3.625250      3.757538  
1 1 1 -12 2  21 o 31.574  1.5738 10.329  0.6962  11.028  1.5376  9.7504  1.2724  32.463  2.3682 30.685  2.0734 1.778587       3.147543  
1 1 1 -12 2  22 o 22.739  2.0588 5.3672  0.6023  7.0782  1.7191  4.4444  0.9272  24.981  3.4408 20.496  2.2619 4.485607       4.117646  
1 1 1 -12 2  23 o 11.257  1.8793 1.4575  0.2893  1.8947  0.6842  1.1371  0.5014  12.642  2.7812 9.8719  2.5283 2.770067       3.758639  
1 1 1 -12 2  24 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -12 3  1  o 123.225 2.0957 152.103 3.6145  150.172 6.6489  154.404 7.9202  122.397 2.7161 124.053 3.1923 -1.655594      4.191392  
1 1 1 -12 3  2  o 79.477  2.0685 62.624  2.2681  69.015  5.3518  57.924  3.9365  82.931  3.2267 76.022  2.5890 6.908806       4.136944  
1 1 1 -12 3  3  o 114.502 2.4544 133.184 3.7789  123.187 8.9943  140.427 6.5169  110.662 4.0638 118.341 2.7535 -7.678841      4.908809  
1 1 1 -12 3  4  o 29.243  1.7090 8.6947  0.6924  7.1172  1.4384  10.159  1.3350  26.640  2.6998 31.845  2.0961 -5.205702      3.417957  
1 1 1 -12 3  5  o 162.639 3.1444 265.965 6.7917  270.358 17.133  263.080 11.252  163.489 5.2399 161.788 3.4774 1.700531       6.288795  
1 1 1 -12 3  6  o 93.760  1.8785 88.617  2.3744  85.580  5.7080  90.781  4.0657  92.330  3.0911 95.191  2.1355 -2.861153      3.757051  
1 1 1 -12 3  7  o 50.459  1.7502 25.609  1.2428  23.745  2.5544  27.374  2.4206  48.658  2.6248 52.261  2.3159 -3.602882      3.500427  
1 1 1 -12 3  8  o 124.044 3.2883 155.047 5.1060  157.976 14.293  153.419 7.9439  124.574 5.7367 123.514 3.2158 1.060234       6.576540  
1 1 1 -12 3  9  o 68.350  2.0744 47.192  1.9153  45.464  4.5783  48.434  3.2928  67.213  3.4058 69.488  2.3693 -2.274719      4.148894  
1 1 1 -12 3  10 o 51.425  2.0572 26.210  1.3797  28.149  3.6683  25.041  2.2113  52.877  3.4687 49.972  2.2126 2.904118       4.114316  
1 1 1 -12 3  11 o 101.366 2.5357 103.603 3.4608  104.302 5.8808  102.604 8.4102  101.903 2.8855 100.829 4.1705 1.074547       5.071425  
1 1 1 -12 3  12 o 39.936  1.2741 15.915  0.7155  17.058  1.5523  14.938  1.3274  41.257  1.8813 38.614  1.7188 2.642799       2.548238  
1 1 1 -12 3  13 o 70.555  1.5376 49.926  1.5342  49.888  3.0818  49.963  3.0550  70.527  2.1848 70.583  2.1641 -0.5564117E-01 3.075206  
1 1 1 -12 3  14 o 32.133  1.3208 10.365  0.5988  10.705  1.1682  10.007  1.2287  32.677  1.7875 31.588  1.9450 1.089457       2.641566  
1 1 1 -12 3  15 o 86.140  2.0959 74.855  2.5492  71.411  5.1616  78.216  5.0368  84.157  3.0666 88.124  2.8578 -3.966461      4.191824  
1 1 1 -12 3  16 o 34.746  1.4432 12.182  0.7054  10.677  1.4049  13.700  1.4166  32.572  2.1566 36.920  1.9185 -4.348183      2.886423  
1 1 1 -12 3  17 o 7.3775  1.5558 0.5347  0.1606  0.4904  0.2478  0.6163  0.4568  6.8541  1.7886 7.9010  2.5463 -1.046846      3.111688  
1 1 1 -12 3  18 o 50.367  2.3596 25.979  1.5648  27.162  4.0368  25.230  2.5553  50.976  3.9595 49.759  2.5677 1.217434       4.719192  
1 1 1 -12 3  19 o 35.295  2.0766 12.914  1.0322  14.308  2.0733  11.533  2.0556  37.255  2.7826 33.335  3.0832 3.920204       4.153155  
1 1 1 -12 3  20 o 22.769  1.5952 5.2601  0.4510  5.0562  0.6923  5.6414  1.2945  22.325  1.5504 23.213  2.7882 -0.8887424     3.190315  
1 1 1 -12 3  21 f 15.583  1.8887 2.5137  0.3310  2.9194  1.0685  2.3316  0.4796  16.057  3.4279 15.110  1.5869 0.9463816      3.777406  
1 1 1 -12 3  22 o 39.021  2.5190 17.365  1.3637  18.276  3.0955  16.649  2.4375  39.392  3.9291 38.650  3.1533 0.7424202      5.037971  
1 1 1 -12 3  23 o 6.0497  1.7035 0.2787  0.2136  0.2960  0.5085  0.2661  0.3682  6.3691  2.5744 5.7302  2.2316 0.6388826      3.406971  
1 1 1 -12 3  24 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -12 4  1  o 72.247  2.0199 52.495  1.9716  53.226  3.3753  51.469  4.7408  72.888  2.3154 71.606  3.3103 1.282074       4.039740  
1 1 1 -12 4  2  o 94.082  4.7388 90.158  4.2902  89.400  16.739  90.419  5.7687  93.231  8.9774 94.934  3.0383 -1.702682      9.477564  
1 1 1 -12 4  3  o 156.896 2.2677 247.104 5.0315  250.039 10.149  244.219 9.9789  157.819 3.2153 155.974 3.1989 1.844589       4.535492  
1 1 1 -12 4  4  o 17.566  1.4021 3.0144  0.3398  3.7738  0.8190  2.4758  0.5809  19.409  2.1098 15.724  1.8471 3.684859       2.804161  
1 1 1 -12 4  5  o 72.706  2.1983 53.137  2.2332  53.784  4.1172  52.370  4.8803  73.217  2.8116 72.195  3.3800 1.022133       4.396545  
1 1 1 -12 4  6  o 66.746  2.1472 44.708  2.0264  45.362  4.1158  44.075  3.9916  67.224  3.0612 66.268  3.0117 0.9565735      4.294370  
1 1 1 -12 4  7  o 133.411 2.3812 179.052 4.4860  171.931 9.1034  185.971 8.8445  130.770 3.4807 136.051 3.2504 -5.281021      4.762395  
1 1 1 -12 4  8  o 64.885  2.2333 42.245  1.9534  42.834  4.7724  41.837  3.3070  65.206  3.6595 64.564  2.5610 0.6416092      4.466607  
1 1 1 -12 4  9  o 49.795  1.5666 24.768  1.0339  25.315  2.6256  24.413  1.7054  50.220  2.6141 49.369  1.7272 0.8506088      3.133129  
1 1 1 -12 4  10 o 115.032 2.9475 129.667 3.3561  142.212 13.098  125.345 4.5122  118.234 5.5391 111.829 2.0175 6.404373       5.895017  
1 1 1 -12 4  11 o 157.376 3.0238 249.810 6.4187  251.542 15.616  248.602 10.898  157.580 4.9550 157.172 3.4670 0.4082184      6.047504  
1 1 1 -12 4  12 o 29.951  1.6641 9.2086  0.6797  6.3643  1.3505  12.090  1.3683  25.172  2.6826 34.730  1.9699 -9.557955      3.328173  
1 1 1 -12 4  13 o 19.767  1.4472 3.9199  0.4015  3.2363  0.7703  4.6643  0.8389  17.964  2.1440 21.571  1.9444 -3.607445      2.894362  
1 1 1 -12 4  14 o 19.345  2.2584 3.7842  0.4747  4.0008  1.5725  3.6906  0.6799  19.503  4.1549 19.187  1.7718 0.3153248      4.516882  
1 1 1 -12 4  15 o 77.651  1.6942 60.670  1.8581  57.072  3.7152  64.270  3.7171  75.334  2.4659 79.968  2.3241 -4.634445      3.388501  
1 1 1 -12 4  16 o 47.376  1.7434 22.635  1.1673  22.577  2.3820  22.691  2.2891  47.308  2.5176 47.444  2.4124 -0.1359215     3.486773  
1 1 1 -12 4  17 o 66.159  2.1050 44.089  1.9443  50.152  4.4213  39.330  3.4706  70.102  3.1534 62.216  2.7892 7.886238       4.209950  
1 1 1 -12 4  18 o 45.778  2.9028 22.460  1.5399  20.592  4.6047  23.399  2.3135  43.598  5.2809 47.958  2.4121 -4.360016      5.805686  
1 1 1 -12 4  19 o 17.249  1.5955 2.9710  0.3744  3.4859  0.9313  2.6247  0.6262  18.425  2.5274 16.073  1.9480 2.351423       3.191001  
1 1 1 -12 4  20 o 23.729  1.8040 5.8811  0.5951  6.1009  1.0929  5.6185  1.3064  24.321  2.2468 23.137  2.8231 1.184147       3.608034  
1 1 1 -12 4  21 o 36.668  1.9242 14.227  0.9721  14.919  2.2617  13.704  1.7048  37.172  3.0422 36.164  2.3570 1.007763       3.848417  
1 1 1 -12 4  22 o 41.322  2.4671 19.433  1.4320  21.601  3.1410  17.616  2.6319  43.203  3.6351 39.440  3.3367 3.763382       4.934289  
1 1 1 -12 4  23 o 17.895  1.6011 3.5200  0.4031  3.0928  0.7486  4.0185  0.8734  16.747  2.2348 19.043  2.2933 -2.295387      3.202142  
1 1 1 -12 4  24 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -12 5  1  o 77.099  1.8180 59.741  1.9711  56.820  4.1195  62.421  3.7795  75.275  2.7363 78.923  2.3945 -3.647957      3.636050  
1 1 1 -12 5  2  o 49.089  1.5696 23.738  1.0491  21.697  1.7672  26.718  2.5817  46.549  1.8982 51.629  2.5002 -5.079948      3.139146  
1 1 1 -12 5  3  o 80.378  1.9544 64.537  2.1674  66.862  5.0269  62.775  3.8102  81.616  3.0796 79.140  2.4073 2.476120       3.908849  
1 1 1 -12 5  4  o 36.453  1.2590 13.298  0.6486  13.979  1.3299  12.649  1.2663  37.364  1.7796 35.543  1.7813 1.821484       2.517988  
1 1 1 -12 5  5  f 82.831  2.0399 67.946  2.1301  65.615  3.3074  72.163  5.9840  80.933  2.0433 84.730  3.5312 -3.796906      4.079767  
1 1 1 -12 5  6  o 126.037 2.4142 160.319 4.1725  164.829 7.3752  154.444 9.6085  128.172 2.8771 123.901 3.8775 4.271111       4.828309  
1 1 1 -12 5  7  o 29.323  1.0636 8.6079  0.4410  8.3484  0.8768  8.8706  0.8872  28.878  1.5180 29.768  1.4902 -0.8900337     2.127261  
1 1 1 -12 5  8  o 104.656 2.4456 110.193 3.6074  111.768 7.6090  108.773 6.8593  105.335 3.6118 103.977 3.2985 1.357933       4.891298  
1 1 1 -12 5  9  o 35.304  1.2189 12.495  0.6077  12.943  1.1982  12.033  1.2333  35.950  1.6664 34.659  1.7792 1.290516       2.437710  
1 1 1 -12 5  10 o 53.494  1.4202 28.535  1.0590  30.159  2.3872  27.241  1.9033  54.844  2.1764 52.144  1.8251 2.700222       2.840316  
1 1 1 -12 5  11 o 55.495  2.0933 30.472  1.4886  32.804  4.0859  29.135  2.3419  57.080  3.5791 53.909  2.1721 3.170341       4.186637  
1 1 1 -12 5  12 o 149.192 2.7785 224.297 5.7499  228.380 13.038  221.076 10.286  150.249 4.3388 148.134 3.4720 2.114975       5.556948  
1 1 1 -12 5  13 o 38.467  1.6424 14.566  0.8152  16.022  2.2257  13.725  1.2865  39.925  2.7873 37.010  1.7380 2.915352       3.284783  
1 1 1 -12 5  14 o 100.510 2.7236 101.375 3.4086  105.206 9.6782  99.293  5.2619  101.653 4.7604 99.368  2.6477 2.285355       5.447184  
1 1 1 -12 5  15 o 79.651  2.1760 64.239  2.2503  63.180  5.8597  64.899  3.6534  78.948  3.7111 80.354  2.2733 -1.406509      4.352059  
1 1 1 -12 5  16 o 49.118  1.5833 24.299  1.0984  24.439  2.1394  24.151  2.2573  49.274  2.1709 48.962  2.3052 0.3118286      3.166504  
1 1 1 -12 5  17 o 9.2313  1.5271 0.8919  0.1943  0.9267  0.4282  0.8630  0.3558  9.3886  2.2963 9.0740  2.0136 0.3146229      3.054138  
1 1 1 -12 5  18 o 17.483  1.5324 3.1050  0.3735  3.9166  0.7912  2.3793  0.7075  19.667  2.0114 15.298  2.3123 4.368900       3.064712  
1 1 1 -12 5  19 o 19.927  1.9963 4.2342  0.4318  3.9779  1.3590  4.3536  0.6329  19.097  3.6900 20.757  1.5245 -1.660767      3.992545  
1 1 1 -12 5  20 o 42.159  6.2347 25.041  2.5885  30.776  10.042  23.050  3.4875  38.378  11.878 45.941  3.7956 -7.563469      12.46932  
1 1 1 -12 5  21 o 10.193  2.0178 1.1232  0.2861  1.2043  0.7672  1.0750  0.4564  10.441  3.2933 9.9445  2.3324 0.4965544      4.035614  
1 1 1 -12 5  22 o 34.505  2.3582 13.548  1.1484  14.868  2.3983  12.335  2.2036  36.136  3.3184 32.875  3.3515 3.261036       4.716410  
1 1 1 -12 5  23 o 10.171  2.2543 1.2364  0.3324  1.6311  0.9372  1.0195  0.5152  11.075  3.6498 9.2676  2.6470 1.807097       4.508625  
1 1 1 -12 5  24 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -12 6  1  o 70.507  2.6949 49.984  2.6863  50.990  5.4786  49.016  5.2705  71.199  3.8474 69.815  3.7746 1.384117       5.389863  
1 1 1 -12 6  2  o 134.100 2.3668 180.820 4.4627  177.590 9.4524  183.709 8.4542  132.926 3.5555 135.275 3.1248 -2.348358      4.733507  
1 1 1 -12 6  3  o 122.867 2.0280 151.032 3.4927  145.858 6.4208  157.203 7.6586  120.595 2.6621 125.139 3.0600 -4.543365      4.055961  
1 1 1 -12 6  4  o 107.015 2.3856 114.941 3.6027  118.421 7.5514  111.766 6.8896  108.547 3.4784 105.484 3.2657 3.062790       4.771202  
1 1 1 -12 6  5  o 71.927  1.9176 51.837  1.9477  53.598  4.0573  50.211  3.7460  73.096  2.7753 70.759  2.6470 2.337166       3.835234  
1 1 1 -12 6  6  o 90.881  2.1997 83.093  2.7302  84.049  4.7587  81.806  6.4046  91.551  2.5990 90.212  3.5498 1.338867       4.399495  
1 1 1 -12 6  7  f 104.480 2.3122 108.548 3.3132  118.348 7.9302  101.515 5.6909  108.414 3.6574 100.547 2.8300 7.866890       4.624430  
1 1 1 -12 6  8  o 16.115  1.4260 2.5823  0.3210  3.2688  0.7079  2.0128  0.5872  18.061  1.9599 14.170  2.0720 3.890361       2.852090  
1 1 1 -12 6  9  o 60.052  1.8870 35.705  1.5738  40.943  3.6626  31.759  2.7596  63.842  2.8685 56.262  2.4524 7.580147       3.773939  
1 1 1 -12 6  10 o 92.959  2.2802 86.931  2.9538  87.101  5.3809  86.725  6.5486  93.112  2.8895 92.806  3.5281 0.3064804      4.560341  
1 1 1 -12 6  11 o 29.777  1.3888 8.5708  0.5660  6.5344  0.9468  11.597  1.4072  25.538  1.8537 34.015  2.0685 -8.476791      2.777524  
1 1 1 -12 6  12 o 21.976  1.4707 4.8465  0.4563  4.6927  0.9325  4.9938  0.8935  21.632  2.1554 22.319  2.0016 -0.6875820     2.941459  
1 1 1 -12 6  13 o 68.585  2.0793 46.385  1.7454  50.431  5.1685  44.322  2.6353  70.687  3.6559 66.484  1.9819 4.202957       4.158540  
1 1 1 -12 6  14 o 55.949  2.0811 31.015  1.4021  33.104  4.2272  29.979  2.0980  57.225  3.6935 54.672  1.9187 2.552578       4.162168  
1 1 1 -12 6  15 o 42.390  1.3424 18.032  0.8026  18.197  1.6797  17.881  1.5371  42.569  1.9730 42.211  1.8207 0.3576508      2.684717  
1 1 1 -12 6  16 o 31.941  1.7546 10.281  0.7817  10.401  1.7350  10.183  1.4226  32.084  2.7038 31.798  2.2370 0.2862244      3.509210  
1 1 1 -12 6  17 o 18.518  2.1434 3.5770  0.5238  3.3880  1.2288  3.7175  0.9130  17.872  3.5642 19.164  2.3820 -1.292917      4.286851  
1 1 1 -12 6  18 o 9.2469  1.9732 0.6908  0.2292  1.6614  0.8474  0.3310  0.3142  12.449  3.3354 6.0448  2.1092 6.404177       3.946362  
1 1 1 -12 6  19 o 39.423  1.4931 15.656  0.8127  17.597  1.9209  14.233  1.4087  41.429  2.3183 37.416  1.8824 4.012810       2.986286  
1 1 1 -12 6  20 o 39.617  2.3834 17.371  1.0779  15.206  3.2114  18.464  1.6226  36.768  4.3672 42.466  1.9105 -5.698517      4.766750  
1 1 1 -12 6  21 o 30.795  2.1801 10.438  0.9033  9.3064  2.0880  11.301  1.5920  28.840  3.6199 32.750  2.4305 -3.909895      4.360178  
1 1 1 -12 6  22 o 13.424  1.5183 2.0805  0.2540  1.2364  0.5651  2.7694  0.4612  10.425  2.6924 16.423  1.4041 -5.998592      3.036573  
1 1 1 -12 6  23 o 17.451  1.6036 3.3469  0.3831  3.7138  0.9190  3.0845  0.6570  18.028  2.5488 16.874  1.9468 1.153358       3.207259  
1 1 1 -12 6  24 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -12 7  1  o 148.148 1.9687 220.199 4.1243  224.024 8.2520  216.378 8.2453  149.438 2.7610 146.858 2.8072 2.580063       3.937481  
1 1 1 -12 7  2  o 60.690  1.6260 36.823  1.3849  35.677  2.5612  38.172  3.0157  59.673  2.1460 61.707  2.4435 -2.033741      3.252097  
1 1 1 -12 7  3  o 32.136  1.3663 10.283  0.6171  9.3918  1.1370  11.341  1.3494  30.624  1.8563 33.648  2.0052 -3.023670      2.732527  
1 1 1 -12 7  4  o 67.704  1.8438 45.913  1.7622  47.496  3.6853  44.463  3.3768  68.815  2.6777 66.592  2.5355 2.223495       3.687626  
1 1 1 -12 7  5  o 111.015 2.3794 123.822 3.7318  124.458 7.2861  123.153 7.6499  111.321 3.2726 110.709 3.4550 0.6122437      4.758823  
1 1 1 -12 7  6  o 71.767  1.4990 51.575  1.5205  54.171  3.1213  49.109  2.9646  73.527  2.1225 70.008  2.1173 3.519096       2.998049  
1 1 1 -12 7  7  o 63.861  1.6750 40.675  1.4970  43.701  3.3325  38.207  2.7179  65.991  2.5250 61.730  2.2015 4.261097       3.349936  
1 1 1 -12 7  8  o 13.846  1.4875 1.8497  0.2753  2.3171  0.7255  1.5638  0.4438  15.198  2.3868 12.494  1.7759 2.703889       2.974985  
1 1 1 -12 7  9  o 119.704 2.4500 144.638 4.0658  147.762 7.3512  140.773 9.0974  121.247 3.0315 118.160 3.8496 3.086441       4.899918  
1 1 1 -12 7  10 f 132.809 2.3619 178.240 4.4055  192.822 8.5421  162.709 9.0974  138.503 3.0837 127.116 3.5784 11.38741       4.723801  
1 1 1 -12 7  11 o 40.160  1.4493 16.164  0.8214  14.627  1.6000  17.785  1.6880  38.197  2.0944 42.124  2.0037 -3.927029      2.898509  
1 1 1 -12 7  12 o 45.211  1.3507 20.597  0.8485  19.400  1.8619  21.599  1.5590  43.986  2.1164 46.435  1.6787 -2.449039      2.701313  
1 1 1 -12 7  13 o 83.873  2.5956 69.833  2.8669  76.670  7.5292  65.629  4.6297  86.974  4.3284 80.772  2.8659 6.201584       5.191201  
1 1 1 -12 7  14 f 34.260  1.2768 11.651  0.5775  12.314  1.4936  11.234  0.9416  35.029  2.1319 33.491  1.4058 1.538334       2.553676  
1 1 1 -12 7  15 f 20.206  1.9076 4.1346  0.5339  3.9618  1.1910  4.2750  0.9677  19.802  3.0074 20.611  2.3476 -0.8090591     3.815188  
1 1 1 -12 7  16 o 64.243  2.6800 41.307  2.1243  45.159  6.2053  39.302  3.2300  66.110  4.6932 62.376  2.5891 3.734215       5.359960  
1 1 1 -12 7  17 o 50.022  1.9328 25.154  1.3152  27.235  3.2060  23.706  2.2299  51.638  3.1043 48.405  2.3034 3.233459       3.865504  
1 1 1 -12 7  18 o 12.615  1.6900 1.4672  0.2730  2.7734  0.8120  0.8057  0.4112  16.487  2.4626 8.7421  2.3151 7.745236       3.379934  
1 1 1 -12 7  19 o 11.621  1.6009 1.4043  0.2469  1.4338  0.6005  1.3837  0.4192  11.567  2.6512 11.676  1.7952 -0.1086826     3.201833  
1 1 1 -12 7  20 o 17.252  1.5574 2.9705  0.3082  3.3673  1.0064  2.7954  0.4443  17.884  2.8135 16.621  1.3366 1.263609       3.114885  
1 1 1 -12 7  21 o 36.100  2.8746 15.219  1.1963  14.021  3.5065  15.840  1.8158  33.382  5.2520 38.818  2.3388 -5.435791      5.749202  
1 1 1 -12 7  22 o 10.249  1.9242 1.2221  0.2949  0.8148  0.6701  1.5422  0.5265  8.6957  3.0757 11.803  2.3129 -3.107530      3.848322  
1 1 1 -12 7  23 o 17.423  2.3811 3.7694  0.5369  4.3253  1.3879  3.4186  0.8757  17.589  4.0299 17.257  2.5374 0.3321991      4.762203  
1 1 1 -12 7  24 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -12 8  1  o 56.203  1.7669 31.675  1.4040  31.167  2.8239  32.178  2.7923  55.753  2.5326 56.653  2.4644 -0.9006119     3.533717  
1 1 1 -12 8  2  o 126.352 2.1684 160.229 3.8735  165.898 7.8832  154.752 7.6156  128.549 3.0662 124.156 3.0670 4.393768       4.336808  
1 1 1 -12 8  3  o 72.424  2.2475 52.674  2.3016  52.311  4.6398  53.032  4.5670  72.173  3.2144 72.675  3.1421 -0.5019608     4.495010  
1 1 1 -12 8  4  o 32.995  1.1797 10.909  0.5493  10.592  1.1278  11.210  1.0710  32.526  1.7337 33.465  1.6002 -0.9388390     2.359331  
1 1 1 -12 8  5  o 123.269 2.2089 151.794 3.7152  157.601 8.8875  147.623 6.3838  125.212 3.5490 121.326 2.6308 3.885872       4.417773  
1 1 1 -12 8  6  o 79.843  2.2706 64.062  2.5624  60.756  5.0350  67.488  5.2180  77.742  3.2382 81.943  3.1839 -4.200996      4.541297  
1 1 1 -12 8  7  o 43.032  1.1180 18.613  0.6753  19.682  1.2906  17.439  1.4166  44.338  1.4554 41.726  1.6975 2.611660       2.236043  
1 1 1 -12 8  8  f 42.731  1.1060 18.198  0.6641  16.996  1.2256  19.619  1.4495  41.201  1.4873 44.261  1.6374 -3.060318      2.212077  
1 1 1 -12 8  9  o 112.130 2.0235 125.176 2.8719  130.557 7.9683  122.144 4.4903  113.869 3.4989 110.390 2.0338 3.479279       4.047045  
1 1 1 -12 8  10 o 9.7860  1.7272 0.9420  0.2540  1.6799  0.5812  0.3693  0.4512  12.737  2.3701 6.8346  2.5129 5.902826       3.454305  
1 1 1 -12 8  11 o 94.396  2.3064 89.828  3.0663  92.878  5.9043  86.533  6.3792  96.100  3.0719 92.693  3.4410 3.407387       4.612760  
1 1 1 -12 8  12 o 165.721 3.0280 276.930 6.8214  282.208 16.359  273.155 11.700  166.790 4.9042 164.651 3.5529 2.139297       6.055915  
1 1 1 -12 8  13 o 8.9739  1.8763 0.7985  0.2701  1.1119  0.4536  0.3374  0.6674  10.323  2.2590 7.6250  2.9966 2.697713       3.752686  
1 1 1 -12 8  14 o 10.808  2.1133 1.1736  0.3184  1.4469  0.8179  0.9993  0.5214  11.816  3.3228 9.7993  2.6122 2.016522       4.226635  
1 1 1 -12 8  15 o 34.335  1.5913 11.739  0.7510  12.765  1.7850  10.994  1.2966  35.590  2.5077 33.079  1.9598 2.511208       3.182651  
1 1 1 -12 8  16 o 40.974  2.0531 17.043  1.1804  16.781  2.5294  17.272  2.2132  40.636  3.1123 41.312  2.6786 -0.6761131     4.106274  
1 1 1 -12 8  17 o 25.430  1.2002 6.4943  0.4305  6.1047  0.8163  6.9289  0.9109  24.629  1.6573 26.231  1.7364 -1.601849      2.400345  
1 1 1 -12 8  18 o 22.212  1.4830 4.8037  0.4449  7.4511  1.1155  3.0474  0.7400  27.101  2.0580 17.322  2.1360 9.778999       2.966098  
1 1 1 -12 8  19 o 17.358  2.0359 3.1205  0.4581  3.4400  1.1723  2.9155  0.7519  17.829  3.4093 16.887  2.2263 0.9418278      4.071825  
1 1 1 -12 8  20 o 11.895  1.9666 1.3467  0.2531  1.9912  0.9733  1.1202  0.3421  13.302  3.5793 10.489  1.6307 2.812791       3.933240  
1 1 1 -12 8  21 o 27.031  1.8791 7.4957  0.6023  8.8576  1.8898  6.8586  0.8840  28.244  3.3456 25.818  1.7120 2.425505       3.758145  
1 1 1 -12 8  22 o 9.9995  1.8375 1.0462  0.2343  1.5918  0.7085  0.7767  0.3501  11.620  3.0209 8.3793  2.0928 3.240462       3.675040  
1 1 1 -12 8  23 o 22.491  1.8063 5.8570  0.5690  5.6552  1.2096  6.0363  1.0744  21.862  2.7664 23.120  2.3235 -1.258392      3.612680  
1 1 1 -12 8  24 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -12 9  1  o 26.722  1.3739 7.3644  0.4885  6.0142  1.1334  8.3872  0.8586  24.497  2.3133 28.948  1.4830 -4.450674      2.747851  
1 1 1 -12 9  2  o 39.468  1.3456 15.603  0.7493  15.678  1.4444  15.523  1.5571  39.568  1.8252 39.368  1.9777 0.2007713      2.691199  
1 1 1 -12 9  3  o 24.598  1.2825 6.1325  0.4384  4.9257  0.8885  7.3080  0.8655  22.176  2.0034 27.019  1.6017 -4.843235      2.564943  
1 1 1 -12 9  4  o 82.240  2.0279 66.266  2.1395  74.271  5.9338  61.752  3.3459  85.971  3.4510 78.510  2.1309 7.461662       4.055869  
1 1 1 -12 9  5  o 74.773  2.2045 56.135  2.3300  58.569  4.7654  53.807  4.5592  76.357  3.1205 73.188  3.1147 3.169205       4.408911  
1 1 1 -12 9  6  o 50.178  1.7388 25.056  1.2047  26.891  2.8160  23.684  2.1055  51.752  2.7207 48.604  2.1660 3.148476       3.477605  
1 1 1 -12 9  7  o 53.843  1.7749 28.973  1.3460  26.690  2.5159  31.600  2.8945  51.577  2.4389 56.110  2.5793 -4.533081      3.549854  
1 1 1 -12 9  8  o 83.309  1.9821 69.708  2.3348  70.091  4.6265  69.318  4.7135  83.545  2.7689 83.074  2.8369 0.4703598      3.964188  
1 1 1 -12 9  9  o 149.989 2.5194 226.388 5.3217  223.298 10.069  229.852 11.288  148.957 3.3797 151.020 3.7372 -2.063385      5.038721  
1 1 1 -12 9  10 o 75.497  1.5296 57.125  1.6326  59.302  3.3201  55.018  3.2121  76.913  2.1584 74.081  2.1679 2.831573       3.059172  
1 1 1 -12 9  11 o 76.983  1.8163 59.412  1.8652  59.030  3.1119  59.982  4.6556  76.734  2.0277 77.231  3.0141 -0.4978027     3.632684  
1 1 1 -12 9  12 o 39.094  1.2174 15.328  0.6721  16.281  1.3432  14.373  1.3451  40.314  1.6659 37.874  1.7757 2.440281       2.434818  
1 1 1 -12 9  13 o 46.033  1.3300 21.090  0.8169  20.454  1.3531  22.059  2.0615  45.187  1.4972 46.880  2.1987 -1.693035      2.660091  
1 1 1 -12 9  14 o 84.089  2.0019 70.599  2.2411  68.296  3.6996  74.137  5.6850  82.468  2.2430 85.710  3.3164 -3.242004      4.003734  
1 1 1 -12 9  15 o 19.370  1.7205 3.8016  0.4503  3.6625  1.0754  3.9017  0.7747  19.038  2.8242 19.703  1.9659 -0.6647587     3.441083  
1 1 1 -12 9  16 o 21.576  1.7847 4.5491  0.5277  6.1994  1.3047  3.4284  0.8860  24.736  2.6372 18.415  2.4055 6.320862       3.569469  
1 1 1 -12 9  17 o 16.506  1.3985 2.6826  0.3182  1.9430  0.5494  3.7003  0.7561  13.871  1.9806 19.142  1.9749 -5.271266      2.796985  
1 1 1 -12 9  18 o 23.088  1.7281 5.3656  0.5363  5.8700  1.3474  5.0320  0.8910  23.899  2.8189 22.277  1.9997 1.621803       3.456206  
1 1 1 -12 9  19 f 23.297  1.2474 5.3849  0.4024  6.7479  0.9557  4.3934  0.6952  25.769  1.8543 20.825  1.6691 4.944675       2.494857  
1 1 1 -12 9  20 o 39.306  1.8442 16.221  0.9609  16.067  2.3971  16.324  1.6037  38.782  3.0904 39.830  2.0132 -1.048439      3.688312  
1 1 1 -12 9  21 o 30.392  1.6043 9.5497  0.6338  10.615  1.7008  8.9169  1.0102  31.380  2.7100 29.404  1.7178 1.976082       3.208585  
1 1 1 -12 9  22 o 23.397  1.8228 6.0586  0.5889  5.9988  1.3301  6.1061  1.0568  23.004  2.8910 23.790  2.2211 -0.7863064     3.645665  
1 1 1 -12 9  23 o 15.461  4.1169 0.0000  0.0000  ?       ?       3.5187  1.2960  ?       ?      15.461  4.1169 ?              ?         
1 1 1 -12 9  24 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -12 10 1  o 79.658  1.9433 62.870  2.0623  67.579  5.2636  59.837  3.3909  82.036  3.2081 77.279  2.1939 4.757286       3.886535  
1 1 1 -12 10 2  o 48.531  1.7110 22.967  1.1085  20.472  1.7993  26.969  2.8871  45.210  1.9899 51.851  2.7840 -6.640560      3.422053  
1 1 1 -12 10 3  o 32.641  1.1030 10.668  0.5089  10.309  1.0177  11.027  1.0181  32.091  1.5856 33.191  1.5337 -1.099529      2.205981  
1 1 1 -12 10 4  o 43.074  1.3262 18.546  0.7992  18.149  1.4639  19.024  1.7602  42.572  1.7193 43.575  2.0197 -1.003059      2.652421  
1 1 1 -12 10 5  o 146.351 2.5142 215.221 5.1726  221.998 11.144  209.352 9.6530  148.441 3.7538 144.262 3.3457 4.179459       5.028406  
1 1 1 -12 10 6  o 74.768  2.1497 56.197  2.2680  56.311  4.3708  56.074  4.7140  74.862  2.9193 74.674  3.1564 0.1877594      4.299393  
1 1 1 -12 10 7  o 31.341  1.5963 9.8128  0.7051  9.0010  1.3243  10.737  1.5079  29.962  2.2099 32.720  2.3042 -2.758419      3.192665  
1 1 1 -12 10 8  o 143.693 2.2011 207.512 4.4652  210.198 9.2790  205.020 8.6070  144.565 3.2093 142.821 3.0132 1.743240       4.402173  
1 1 1 -12 10 9  o 125.178 2.4200 156.195 4.1351  167.520 9.9753  148.177 7.0628  128.906 3.8692 121.450 2.9077 7.457024       4.839997  
1 1 1 -12 10 10 o 60.470  1.5884 36.976  1.2982  34.868  3.0765  38.516  2.2459  58.936  2.6100 62.004  1.8111 -3.067600      3.176806  
1 1 1 -12 10 11 o 26.570  1.5468 7.0522  0.5770  6.6895  1.0630  7.4827  1.2619  25.831  2.0576 27.310  2.3103 -1.479290      3.093681  
1 1 1 -12 10 12 o 54.782  1.4874 30.039  1.1449  29.175  2.1310  31.042  2.4745  53.942  1.9752 55.621  2.2244 -1.678902      2.974791  
1 1 1 -12 10 13 o 16.422  1.3072 2.7104  0.3005  2.7816  0.5606  2.6281  0.6477  16.659  1.6825 16.185  2.0009 0.4739456      2.614300  
1 1 1 -12 10 14 o 64.936  1.5298 42.341  1.4044  43.851  2.8607  40.886  2.7588  66.072  2.1648 63.799  2.1621 2.272369       3.059582  
1 1 1 -12 10 15 o 19.294  1.2849 3.7301  0.3454  3.8331  0.7739  3.6471  0.6237  19.526  1.9818 19.062  1.6359 0.4633121      2.569790  
1 1 1 -12 10 16 o 24.117  1.9971 5.9242  0.6325  5.8468  1.6129  5.9741  1.0406  23.905  3.3735 24.329  2.1386 -0.4240665     3.994240  
1 1 1 -12 10 17 o 29.844  1.6199 9.0520  0.6756  8.8606  1.4706  9.2146  1.2498  29.512  2.4916 30.176  2.0709 -0.6632595     3.239846  
1 1 1 -12 10 18 o 35.616  1.7347 13.023  0.8607  12.343  1.8722  13.601  1.5931  34.671  2.6999 36.561  2.1787 -1.889828      3.469312  
1 1 1 -12 10 19 o 28.712  1.7388 8.4225  0.5579  8.7438  1.8332  8.2819  0.8019  28.797  3.1830 28.628  1.4006 0.1688805      3.477571  
1 1 1 -12 10 20 o 36.168  1.7794 13.482  0.8357  14.772  2.2385  12.713  1.3336  37.162  3.0117 35.174  1.8957 1.988346       3.558703  
1 1 1 -12 10 21 o 35.703  2.1968 13.689  1.0291  16.295  2.7550  12.136  1.6428  37.662  3.6575 33.743  2.4343 3.919586       4.393573  
1 1 1 -12 10 22 o 9.4673  2.1031 0.9506  0.2585  1.4085  0.9199  0.7716  0.3594  10.634  3.6158 8.3010  2.1488 2.332740       4.206107  
1 1 1 -12 10 23 o 4.8441  1.9900 0.0000  0.0000  ?       ?       0.1343  0.3093  ?       ?      4.8441  1.9900 ?              ?         
1 1 1 -12 11 1  o 87.265  2.5367 76.843  2.8812  75.469  7.4710  77.704  4.6898  86.518  4.3176 88.012  2.6643 -1.494675      5.073473  
1 1 1 -12 11 2  o 83.840  2.0249 70.237  2.0517  71.537  6.0680  69.573  3.0998  84.334  3.5976 83.345  1.8596 0.9881210      4.049809  
1 1 1 -12 11 3  o 131.951 2.4226 174.941 4.3796  176.193 10.264  174.009 7.6390  132.258 3.8804 131.645 2.9014 0.6125031      4.845109  
1 1 1 -12 11 4  o 145.258 2.2718 211.757 4.6531  221.258 9.8507  203.250 8.8188  148.313 3.3209 142.202 3.1008 6.110275       4.543505  
1 1 1 -12 11 5  o 59.654  1.6272 35.590  1.3691  38.448  2.9027  33.038  2.5914  61.911  2.3442 57.397  2.2575 4.514809       3.254465  
1 1 1 -12 11 6  o 122.343 2.6215 150.526 4.4461  153.315 10.104  148.335 7.9399  123.251 4.0990 121.436 3.2692 1.815178       5.243018  
1 1 1 -12 11 7  o 83.916  2.1408 70.927  2.5327  65.159  5.0999  76.618  5.0316  80.499  3.1676 87.332  2.8807 -6.832825      4.281639  
1 1 1 -12 11 8  o 41.993  1.1024 17.666  0.6542  18.111  1.2938  17.211  1.3233  42.529  1.5211 41.456  1.5960 1.072960       2.204751  
1 1 1 -12 11 9  o 168.803 2.7059 287.611 6.4343  277.270 13.370  297.203 12.403  165.802 4.0320 171.804 3.6097 -6.001740      5.411718  
1 1 1 -12 11 10 o 23.882  1.5881 5.7469  0.5322  6.1678  1.0234  5.2908  1.1090  24.803  2.0630 22.961  2.4150 1.841925       3.176190  
1 1 1 -12 11 11 o 41.201  1.3737 17.027  0.7994  17.620  1.5775  16.417  1.6208  41.932  1.8810 40.470  2.0025 1.462467       2.747384  
1 1 1 -12 11 12 o 18.990  1.4967 3.4270  0.3708  2.8282  0.5767  4.5056  1.0388  16.799  1.7166 21.180  2.4523 -4.380598      2.993370  
1 1 1 -12 11 13 o 34.263  1.6612 11.819  0.7984  12.204  1.5056  11.384  1.6999  34.871  2.1588 33.656  2.5254 1.215027       3.322373  
1 1 1 -12 11 14 o 99.495  3.0027 99.280  4.0116  92.070  6.6340  110.311 10.148  95.320  3.4799 103.671 4.8945 -8.351059      6.005444  
1 1 1 -12 11 15 o 51.123  1.2989 26.252  0.9318  26.380  2.0106  26.142  1.7367  51.221  1.9627 51.024  1.7019 0.1971970      2.597758  
1 1 1 -12 11 16 o 30.272  1.5352 9.2526  0.5754  9.2652  1.6299  9.2457  0.8894  30.207  2.6978 30.338  1.4659 -0.1306553     3.070333  
1 1 1 -12 11 17 o 44.873  1.8560 19.692  1.0334  23.723  3.0805  17.657  1.5551  47.948  3.2123 41.798  1.8603 6.150734       3.712039  
1 1 1 -12 11 18 o 30.559  1.5378 9.5379  0.6633  9.9838  1.3072  9.0786  1.3465  31.308  2.0876 29.809  2.2585 1.499218       3.075533  
1 1 1 -12 11 19 o 7.7717  1.6271 0.6230  0.2022  0.3345  0.4676  0.8430  0.3563  6.6455  2.5322 8.8979  2.0441 -2.252385      3.254272  
1 1 1 -12 11 20 o 13.540  2.0410 1.8587  0.2977  2.3675  1.0873  1.6669  0.4099  14.305  3.7534 12.775  1.6045 1.530776       4.081948  
1 1 1 -12 11 21 o 31.336  1.8157 10.496  0.7879  11.009  1.8048  10.099  1.3984  31.770  2.8404 30.903  2.2625 0.8669262      3.631383  
1 1 1 -12 11 22 o 18.862  1.7510 3.9185  0.4182  4.1982  1.1462  3.7578  0.6585  18.885  3.0347 18.839  1.7476 0.4554558E-01  3.501910  
1 1 1 -12 11 23 o 13.974  5.0007 0.0000  0.0000  ?       ?       4.0179  1.7760  ?       ?      13.974  5.0007 ?              ?         
1 1 1 -12 12 1  o 143.246 2.2722 206.371 4.5747  205.214 9.7562  207.393 8.6135  142.818 3.4156 143.674 2.9976 -0.8562927     4.544430  
1 1 1 -12 12 2  o 17.554  1.3598 3.0893  0.3364  3.0440  0.7030  3.1309  0.6451  17.428  2.0170 17.679  1.8244 -0.2503605     2.719685  
1 1 1 -12 12 3  o 104.122 2.3085 109.199 3.3904  113.285 6.6070  104.892 6.9638  106.153 3.1120 102.091 3.4106 4.062256       4.617001  
1 1 1 -12 12 4  o 20.298  1.4302 4.0955  0.4063  5.0748  0.8949  3.2812  0.7440  22.502  1.9885 18.093  2.0562 4.409668       2.860408  
1 1 1 -12 12 5  o 78.166  1.7287 60.134  1.6715  65.302  4.8715  57.435  2.5445  80.606  3.0218 75.727  1.6801 4.879448       3.457467  
1 1 1 -12 12 6  o 7.0426  1.6493 0.4714  0.1912  0.4846  0.3692  0.4573  0.3965  7.0685  2.2903 7.0167  2.3738 0.5183220E-01  3.298540  
1 1 1 -12 12 7  o 59.583  1.4047 35.218  1.1678  31.834  2.0829  39.535  2.6582  56.368  1.8476 62.798  2.1164 -6.430058      2.809447  
1 1 1 -12 12 8  o 37.277  1.4465 13.950  0.7608  13.209  1.5482  14.665  1.4957  36.299  2.1326 38.256  1.9549 -1.956852      2.892989  
1 1 1 -12 12 9  o 32.764  1.4948 10.711  0.6876  12.825  1.4809  8.8777  1.2837  35.770  2.0701 29.757  2.1570 6.012524       2.989623  
1 1 1 -12 12 10 o 49.093  1.4371 24.176  0.9967  24.756  1.9600  23.576  2.0280  49.696  1.9720 48.489  2.0911 1.206268       2.874282  
1 1 1 -12 12 11 o 88.900  2.1492 79.326  2.6804  77.260  4.9566  81.758  5.8368  87.677  2.8266 90.123  3.2383 -2.445480      4.298409  
1 1 1 -12 12 12 o 49.065  1.2339 24.235  0.8481  25.637  1.6070  22.668  1.7959  50.584  1.5885 47.546  1.8886 3.038677       2.467802  
1 1 1 -12 12 13 o 38.459  1.2493 14.521  0.6570  12.858  1.1092  16.939  1.6119  35.824  1.5481 41.094  1.9612 -5.269932      2.498561  
1 1 1 -12 12 14 o 40.669  1.3388 16.460  0.7585  15.138  1.3498  18.157  1.7316  38.836  1.7379 42.502  2.0371 -3.666340      2.677696  
1 1 1 -12 12 15 o 65.419  1.8705 43.266  1.7273  39.377  3.3683  47.359  3.5455  62.387  2.6995 68.450  2.5899 -6.063072      3.740931  
1 1 1 -12 12 16 o 44.849  1.9983 20.657  1.2294  19.090  2.7804  21.899  2.2038  43.194  3.2186 46.505  2.3694 -3.311115      3.996660  
1 1 1 -12 12 17 o 8.0324  1.6127 0.6640  0.1857  0.7047  0.4591  0.6364  0.3118  8.2865  2.5345 7.7783  1.9948 0.5082474      3.225384  
1 1 1 -12 12 18 o 20.303  1.3622 4.1189  0.3628  4.5436  0.9603  3.8610  0.5832  21.059  2.2799 19.547  1.4917 1.512264       2.724494  
1 1 1 -12 12 19 o 45.285  2.3626 21.675  1.4423  23.992  3.5949  20.122  2.4088  46.780  3.8423 43.789  2.7504 2.990776       4.725272  
1 1 1 -12 12 20 o 8.2147  1.4991 0.7310  0.1824  0.3688  0.4893  0.9462  0.2907  6.7994  2.5905 9.6299  1.5096 -2.830529      2.998289  
1 1 1 -12 12 21 o 13.899  1.8995 2.0485  0.3157  2.4626  0.9554  1.8441  0.4716  14.475  3.3617 13.324  1.7697 1.151425       3.799047  
1 1 1 -12 12 22 f 15.025  1.3525 2.3074  0.2691  3.1056  0.7316  1.8431  0.4256  16.822  2.1745 13.228  1.6088 3.594525       2.704931  
1 1 1 -12 12 23 o 7.3359  1.8218 0.0000  0.0000  ?       ?       0.6171  0.2664  ?       ?      7.3359  1.8218 ?              ?         
1 1 1 -12 13 1  o 106.554 2.4301 114.289 3.6619  114.996 7.3549  113.588 7.2931  106.882 3.4407 106.227 3.4328 0.6545639      4.860278  
1 1 1 -12 13 2  o 127.069 2.1590 162.420 3.8737  158.511 7.9289  166.155 7.5742  125.550 3.1577 128.588 2.9451 -3.038170      4.317956  
1 1 1 -12 13 3  o 49.065  1.4063 24.020  0.9662  22.847  1.7628  25.442  2.1381  47.753  1.8458 50.377  2.1221 -2.623947      2.812537  
1 1 1 -12 13 4  o 50.172  1.6026 25.240  1.1362  25.396  2.3311  25.091  2.2166  50.320  2.3163 50.024  2.2155 0.2966957      3.205280  
1 1 1 -12 13 5  o 40.377  1.1496 16.315  0.6559  15.355  1.2771  17.328  1.3484  39.157  1.6308 41.597  1.6208 -2.439568      2.299242  
1 1 1 -12 13 6  o 40.272  1.1376 16.225  0.6470  15.702  1.2443  16.790  1.3476  39.598  1.5712 40.945  1.6457 -1.346615      2.275270  
1 1 1 -12 13 7  o 141.128 1.8548 199.597 3.6847  205.882 7.8766  194.073 6.9237  143.186 2.7505 139.071 2.4893 4.114426       3.709670  
1 1 1 -12 13 8  o 26.251  1.4697 6.9040  0.5450  6.8050  1.0567  7.0094  1.1256  26.058  2.0275 26.444  2.1283 -0.3854618     2.939474  
1 1 1 -12 13 9  o 97.405  2.1707 94.915  2.8336  92.784  4.7356  98.090  7.0550  96.149  2.4626 98.662  3.5754 -2.512360      4.341397  
1 1 1 -12 13 10 o 86.728  2.0972 75.952  2.5522  70.111  5.3269  81.325  4.8997  83.477  3.1906 89.980  2.7227 -6.503159      4.194397  
1 1 1 -12 13 11 f 84.669  2.2887 72.553  2.7057  76.256  5.0518  68.282  5.8260  87.068  2.9011 82.271  3.5408 4.796753       4.577462  
1 1 1 -12 13 12 o 42.244  1.2176 17.883  0.7272  17.290  1.4294  18.497  1.4803  41.532  1.7208 42.957  1.7231 -1.424236      2.435216  
1 1 1 -12 13 13 o 27.048  1.3799 7.4189  0.5187  8.2567  0.9813  6.4795  1.1005  28.696  1.7098 25.400  2.1663 3.295912       2.759805  
1 1 1 -12 13 14 o 38.711  1.1972 15.238  0.6355  13.576  1.4206  16.583  1.1498  36.754  1.9327 40.668  1.4136 -3.913921      2.394471  
1 1 1 -12 13 15 o 18.219  1.5720 3.3634  0.3951  2.3531  0.7396  4.5219  0.8480  15.254  2.4244 21.184  2.0017 -5.929574      3.143950  
1 1 1 -12 13 16 o 25.551  1.6505 6.4781  0.5496  7.2329  1.4784  6.0315  0.8748  26.641  2.7748 24.462  1.7881 2.178442       3.300989  
1 1 1 -12 13 17 o 28.056  1.4649 7.9714  0.5802  8.5640  1.2176  7.4320  1.1082  29.045  2.0960 27.067  2.0471 1.978325       2.929868  
1 1 1 -12 13 18 o 16.152  1.9589 2.3322  0.3080  3.7909  1.3055  1.8818  0.4031  18.654  3.6289 13.651  1.4766 5.002814       3.917831  
1 1 1 -12 13 19 o 7.9282  1.9102 0.5993  0.2369  0.6604  0.6762  0.5664  0.3647  8.4815  3.0805 7.3748  2.2597 1.106671       3.820500  
1 1 1 -12 13 20 o 17.722  2.2451 3.7103  0.4223  2.8875  1.3389  4.0894  0.6169  15.446  4.2170 19.998  1.5424 -4.551712      4.490220  
1 1 1 -12 13 21 o 6.5555  1.6258 0.4168  0.1787  0.5279  0.4507  0.3439  0.2962  7.1999  2.5247 5.9111  2.0491 1.288777       3.251624  
1 1 1 -12 13 22 o 9.4614  1.8959 1.0477  0.2515  1.2108  0.6665  0.9489  0.4038  9.8436  3.0625 9.0792  2.2359 0.7643862      3.791839  
1 1 1 -12 13 23 o 16.859  3.1569 0.0000  0.0000  ?       ?       3.8226  1.0250  ?       ?      16.859  3.1569 ?              ?         
1 1 1 -12 14 1  o 57.664  1.6524 33.348  1.3329  33.315  2.4565  33.387  2.9144  57.647  2.1306 57.680  2.5263 -0.3340530E-01 3.304802  
1 1 1 -12 14 2  o 130.952 1.8998 172.230 3.5161  168.032 7.1065  176.342 6.9595  129.360 2.7468 132.543 2.6254 -3.183456      3.799667  
1 1 1 -12 14 3  o 71.059  1.7629 50.839  1.7264  52.028  3.0783  49.319  3.9311  72.041  2.1365 70.078  2.8048 1.963455       3.525869  
1 1 1 -12 14 4  o 32.755  1.6641 10.736  0.7674  10.315  1.4401  11.217  1.6430  32.073  2.2450 33.436  2.4570 -1.363354      3.328202  
1 1 1 -12 14 5  o 40.974  1.0954 16.851  0.6262  17.245  1.1531  16.384  1.3703  41.504  1.3891 40.444  1.6941 1.060059       2.190808  
1 1 1 -12 14 6  o 50.278  1.3218 25.324  0.9359  28.943  1.9409  21.954  1.8076  53.750  1.8055 46.807  1.9309 6.943066       2.643533  
1 1 1 -12 14 7  o 89.243  2.2374 79.872  2.7450  78.644  4.8059  81.507  6.4014  88.508  2.7149 89.979  3.5572 -1.470375      4.474879  
1 1 1 -12 14 8  o 80.948  2.1460 65.879  2.4557  66.704  4.8580  65.037  4.9661  81.467  2.9816 80.428  3.0873 1.038811       4.291990  
1 1 1 -12 14 9  o 57.175  1.5743 32.787  1.2567  32.764  2.3009  32.816  2.7693  57.168  2.0124 57.182  2.4215 -0.1367188E-01 3.148527  
1 1 1 -12 14 10 o 85.885  2.8392 74.547  3.4154  75.103  6.3433  73.898  7.3994  86.301  3.6751 85.469  4.3287 0.8324280      5.678388  
1 1 1 -12 14 11 o 96.852  2.1338 94.282  2.9013  92.175  5.3873  96.740  6.2874  95.725  2.8140 97.980  3.2085 -2.255264      4.267693  
1 1 1 -12 14 12 o 34.940  1.4334 12.187  0.6944  11.736  1.2322  12.771  1.5912  34.214  1.8007 35.667  2.2306 -1.452049      2.866744  
1 1 1 -12 14 13 o 50.236  1.3609 25.415  0.9588  26.449  1.8126  24.254  2.0357  51.340  1.7653 49.132  2.0717 2.208103       2.721771  
1 1 1 -12 14 14 o 8.3308  1.6756 0.7146  0.2124  0.8957  0.3741  0.4765  0.4916  9.2537  2.0731 7.4080  2.6330 1.845705       3.351161  
1 1 1 -12 14 15 o 35.238  1.6118 12.410  0.7934  10.982  1.4173  14.226  1.8022  32.982  2.1486 37.493  2.4033 -4.510799      3.223698  
1 1 1 -12 14 16 o 44.123  2.0070 19.893  1.2501  20.599  2.6131  19.246  2.3968  44.846  2.9134 43.401  2.7613 1.445187       4.014038  
1 1 1 -12 14 17 o 49.020  2.3332 24.592  1.5739  28.106  3.7684  22.071  2.7027  51.777  3.6391 46.264  2.9210 5.512405       4.666418  
1 1 1 -12 14 18 o 20.468  1.3183 4.2031  0.3760  5.3879  0.8531  3.2696  0.6722  23.012  1.8536 17.923  1.8752 5.089458       2.636694  
1 1 1 -12 14 19 o 36.937  2.0146 14.138  0.9823  16.039  2.5772  12.967  1.5874  38.508  3.3463 35.367  2.2442 3.140636       4.029192  
1 1 1 -12 14 20 o 32.924  2.2313 11.551  0.9453  13.963  2.6302  10.198  1.4756  34.829  3.7758 31.018  2.3785 3.810465       4.462547  
1 1 1 -12 14 21 o 7.3977  1.5538 0.5989  0.1796  0.4317  0.3977  0.7365  0.3274  6.6241  2.3669 8.1714  2.0136 -1.547336      3.107509  
1 1 1 -12 14 22 o 13.431  2.2594 2.2279  0.3696  2.5066  1.1798  2.1008  0.5382  12.986  4.0816 13.877  1.9391 -0.8907471     4.518742  
1 1 1 -12 14 23 o 3.4418  1.6139 0.0000  0.0000  ?       ?       -0.2219 0.2815  ?       ?      3.4418  1.6139 ?              ?         
1 1 1 -12 15 1  o 61.675  1.8148 38.141  1.5275  37.953  2.6441  38.400  3.6170  61.528  2.1487 61.822  2.9253 -0.2945938     3.629633  
1 1 1 -12 15 2  o 121.002 2.1667 147.355 3.6617  149.238 6.7429  145.118 8.0132  121.906 2.7656 120.097 3.3361 1.808937       4.333405  
1 1 1 -12 15 3  o 65.383  1.7065 42.993  1.5679  44.670  2.9885  41.141  3.2984  66.743  2.2388 64.023  2.5760 2.719521       3.412910  
1 1 1 -12 15 4  o 127.427 1.9886 162.691 3.5568  168.838 7.7398  157.464 6.5811  129.612 2.9858 125.241 2.6274 4.370964       3.977161  
1 1 1 -12 15 5  o 49.645  1.5930 24.745  1.1107  25.151  2.0917  24.285  2.3681  50.090  2.0879 49.200  2.4065 0.8899841      3.186057  
1 1 1 -12 15 6  o 53.570  1.4353 28.802  1.0846  29.957  2.1170  27.589  2.2239  54.678  1.9359 52.462  2.1196 2.216042       2.870590  
1 1 1 -12 15 7  o 177.000 2.2722 315.250 5.6825  330.641 11.364  299.856 11.366  181.348 3.1332 172.652 3.2916 8.696686       4.544384  
1 1 1 -12 15 8  o 93.321  2.4751 87.757  3.2177  87.870  5.8545  87.618  7.1442  93.458  3.1322 93.184  3.8334 0.2733536      4.950276  
1 1 1 -12 15 9  o 88.176  2.7220 79.412  3.1483  83.020  5.2359  73.972  7.8962  90.890  2.8804 85.462  4.6197 5.427734       5.444094  
1 1 1 -12 15 10 o 64.125  1.5768 41.280  1.4244  41.586  2.7173  40.944  2.9935  64.387  2.1101 63.864  2.3436 0.5225677      3.153614  
1 1 1 -12 15 11 o 8.6532  1.6679 0.7354  0.2214  0.3399  0.4022  1.2196  0.4923  6.4967  2.3743 10.810  2.3433 -4.312967      3.335860  
1 1 1 -12 15 12 o 44.904  1.4976 20.197  0.9197  19.952  1.5948  20.531  2.1727  44.608  1.7876 45.201  2.4034 -0.5934792     2.995258  
1 1 1 -12 15 13 o 56.700  1.6902 32.356  1.3498  31.889  2.5545  32.880  2.8620  56.286  2.2692 57.114  2.5055 -0.8276939     3.380386  
1 1 1 -12 15 14 o 31.162  1.4100 9.7598  0.6187  10.024  1.3184  9.5259  1.1657  31.550  2.0893 30.775  1.8939 0.7750359      2.819930  
1 1 1 -12 15 15 o 17.420  1.3582 2.9904  0.3277  2.4040  0.5669  3.7939  0.7768  15.448  1.8349 19.392  2.0030 -3.944448      2.716355  
1 1 1 -12 15 16 o 38.027  2.2047 15.019  1.1401  14.212  2.6554  15.625  1.9980  36.935  3.5946 39.119  2.5538 -2.183605      4.409484  
1 1 1 -12 15 17 o 31.644  2.0586 10.258  0.8329  10.932  2.2746  9.8687  1.3141  32.180  3.5341 31.107  2.1122 1.073534       4.117222  
1 1 1 -12 15 18 o 32.111  2.1032 10.547  0.8407  12.075  2.4430  9.7446  1.2818  33.410  3.6560 30.811  2.0802 2.599110       4.206340  
1 1 1 -12 15 19 f 15.270  1.7469 2.3358  0.2938  2.9169  0.9925  2.0915  0.4174  16.202  3.1761 14.339  1.4555 1.863599       3.493744  
1 1 1 -12 15 20 o 27.763  2.2505 8.5908  0.8150  8.4309  2.0651  8.6950  1.3464  26.909  3.8372 28.617  2.3525 -1.707611      4.500949  
1 1 1 -12 15 21 o 14.905  1.5147 2.3820  0.3014  2.5187  0.7548  2.2911  0.5018  15.050  2.5078 14.761  1.6997 0.2885513      3.029484  
1 1 1 -12 15 22 o 8.1107  1.6426 0.7679  0.1925  0.7958  0.4803  0.7493  0.3213  8.1300  2.6100 8.0913  1.9952 0.3878021E-01  3.285283  
1 1 1 -12 16 1  f 50.180  1.3939 25.205  0.9867  24.492  1.8810  25.991  2.0754  49.439  1.9024 50.922  2.0379 -1.482826      2.787806  
1 1 1 -12 16 2  o 36.963  1.1860 13.638  0.6158  13.015  1.1394  14.370  1.3400  36.051  1.5802 37.875  1.7690 -1.823738      2.372008  
1 1 1 -12 16 3  o 42.301  1.1872 17.857  0.7056  16.969  1.3061  18.902  1.5347  41.164  1.5864 43.438  1.7666 -2.273815      2.374363  
1 1 1 -12 16 4  o 29.659  1.4301 8.8224  0.5993  8.4930  1.2091  9.1462  1.1882  29.108  2.0768 30.211  1.9665 -1.102386      2.860152  
1 1 1 -12 16 5  o 68.493  1.7053 47.080  1.6337  47.322  3.0149  46.794  3.5660  68.703  2.1941 68.283  2.6112 0.4205322      3.410656  
1 1 1 -12 16 6  o 126.444 2.3025 160.111 3.8981  164.484 9.7057  157.176 6.5144  127.749 3.7987 125.139 2.6029 2.610603       4.604910  
1 1 1 -12 16 7  o 81.486  1.7928 66.620  2.0609  65.718  3.9465  67.606  4.3136  80.921  2.4385 82.051  2.6286 -1.129860      3.585509  
1 1 1 -12 16 8  o 104.885 2.2227 109.909 3.1884  105.671 5.4856  115.791 7.6135  102.574 2.6740 107.196 3.5512 -4.622231      4.445367  
1 1 1 -12 16 9  o 74.270  1.8448 55.602  1.8989  57.194  3.4383  53.639  4.2411  75.501  2.2770 73.040  2.9033 2.460777       3.689658  
1 1 1 -12 16 10 o 18.740  1.4973 3.4952  0.3938  3.9912  0.8706  3.0855  0.7191  19.942  2.1829 17.538  2.0500 2.404276       2.994598  
1 1 1 -12 16 11 o 84.628  2.2261 72.180  2.6638  74.029  5.3506  70.346  5.3049  85.713  3.1212 83.543  3.1750 2.170067       4.452212  
1 1 1 -12 16 12 o 61.482  1.3798 38.012  1.1590  38.354  2.0203  37.551  2.7189  61.844  1.6334 61.120  2.2242 0.7240448      2.759542  
1 1 1 -12 16 13 o 55.572  1.6307 31.020  1.2782  33.978  2.7042  28.368  2.4241  58.073  2.3283 53.071  2.2838 5.002506       3.261366  
1 1 1 -12 16 14 o 48.024  1.5241 23.139  1.0176  24.562  2.3184  22.025  1.8136  49.291  2.3517 46.757  1.9394 2.534164       3.048274  
1 1 1 -12 16 15 o 30.580  1.5097 8.9495  0.5941  7.5044  0.9123  11.647  1.7031  27.299  1.6710 33.862  2.5149 -6.562555      3.019402  
1 1 1 -12 16 16 o 8.0459  1.6875 0.4949  0.1955  1.3732  0.6252  0.0954  0.2844  11.347  2.7742 4.7444  1.9222 6.603086       3.375027  
1 1 1 -12 16 17 o 11.767  1.7569 1.4395  0.2641  1.4910  0.7173  1.4095  0.4181  11.745  3.0334 11.788  1.7734 -0.4234219E-01 3.513706  
1 1 1 -12 16 18 o 31.037  2.1741 10.030  0.8801  11.195  2.3481  9.3322  1.4078  32.067  3.6612 30.008  2.3457 2.059488       4.348158  
1 1 1 -12 16 19 o 23.932  1.4012 5.9056  0.4725  6.6058  1.0096  5.2896  0.8882  25.253  1.9989 22.611  1.9641 2.641996       2.802330  
1 1 1 -12 16 20 o 24.047  2.0915 6.3219  0.6790  6.8599  1.6713  5.9538  1.1436  24.521  3.4079 23.574  2.4256 0.9470387      4.182985  
1 1 1 -12 16 21 o 17.152  1.8843 3.3234  0.4030  3.6469  1.0839  3.1320  0.6415  17.201  3.2689 17.104  1.8752 0.9696770E-01  3.768562  
1 1 1 -12 16 22 o 4.5145  1.8369 0.0000  0.0000  ?       ?       0.1275  0.2610  ?       ?      4.5145  1.8369 ?              ?         
1 1 1 -12 17 1  o 51.816  1.4280 26.915  1.0447  26.684  2.1547  27.133  2.0280  51.595  2.0880 52.036  1.9486 -0.4405479     2.856060  
1 1 1 -12 17 2  o 53.047  1.2116 28.136  0.9069  26.944  1.7276  29.452  1.9090  51.869  1.6653 54.224  1.7603 -2.355286      2.423230  
1 1 1 -12 17 3  o 45.820  1.3656 21.053  0.8837  21.715  1.7379  20.369  1.7978  46.556  1.8664 45.084  1.9938 1.472122       2.731107  
1 1 1 -12 17 4  o 25.371  1.4825 6.4462  0.5312  6.2734  1.0239  6.6325  1.1039  25.019  2.0463 25.722  2.1457 -0.7033901     2.965016  
1 1 1 -12 17 5  o 37.964  1.4225 14.406  0.7517  14.073  1.3538  14.822  1.6904  37.480  1.8060 38.447  2.1983 -0.9671555     2.845026  
1 1 1 -12 17 6  f 53.724  1.2719 28.920  0.9664  28.855  1.9263  28.984  1.9392  53.665  1.7947 53.784  1.8028 -0.1190720     2.543807  
1 1 1 -12 17 7  o 125.923 3.0113 160.249 5.2307  160.934 12.011  159.721 9.2660  125.986 4.7668 125.860 3.6811 0.1264954      6.022676  
1 1 1 -12 17 8  o 27.586  1.4246 7.6035  0.5510  7.3077  1.0125  7.9567  1.2086  27.003  1.8748 28.168  2.1454 -1.164259      2.849154  
1 1 1 -12 17 9  f 12.293  1.2375 1.5147  0.2119  1.5162  0.3855  1.5129  0.4707  12.303  1.5666 12.284  1.9160 0.1892471E-01  2.474948  
1 1 1 -12 17 10 f 58.386  1.6464 34.465  1.2890  35.489  2.1935  33.005  3.1257  59.492  1.8435 57.280  2.7284 2.212112       3.292862  
1 1 1 -12 17 11 o 109.396 2.5868 121.061 3.9891  120.764 8.3553  121.332 7.6337  109.210 3.8253 109.583 3.4831 -0.3724594     5.173508  
1 1 1 -12 17 12 o 92.153  3.2701 87.395  3.9851  88.228  6.6231  86.137  10.005  93.197  3.5533 91.108  5.4908 2.088593       6.540236  
1 1 1 -12 17 13 o 81.128  2.5678 66.999  2.8389  66.286  4.8990  67.982  6.7509  80.857  3.0295 81.399  4.1468 -0.5422668     5.135522  
1 1 1 -12 17 14 o 54.736  2.0652 30.436  1.5941  32.111  3.3773  28.939  3.0191  56.129  3.0085 53.343  2.8299 2.786228       4.130334  
1 1 1 -12 17 15 o 11.607  1.1003 1.3101  0.1749  1.0100  0.2927  1.7552  0.4343  10.019  1.4609 13.196  1.6456 -3.177205      2.200506  
1 1 1 -12 17 16 o 13.916  1.5917 1.8775  0.2424  2.3670  0.8333  1.6768  0.3418  14.924  2.8951 12.907  1.3239 2.016223       3.183391  
1 1 1 -12 17 17 o 8.1938  1.8110 0.6020  0.2067  1.1326  0.6436  0.3510  0.3045  10.292  2.9649 6.0957  2.0805 4.196222       3.621969  
1 1 1 -12 17 18 o 27.808  2.1927 8.4367  0.8143  7.0701  1.8690  9.4917  1.4429  25.408  3.6780 30.208  2.3882 -4.800480      4.385355  
1 1 1 -12 17 19 o 8.8974  1.8747 0.7610  0.2025  1.1714  0.7509  0.6094  0.2773  10.262  3.2604 7.5334  1.8513 2.728097       3.749343  
1 1 1 -12 17 20 o 18.744  1.6978 3.8021  0.4243  3.8503  1.0492  3.7693  0.7124  18.561  2.8264 18.928  1.8820 -0.3666039     3.395680  
1 1 1 -12 17 21 o 13.302  1.9645 2.2404  0.3387  1.5171  0.8732  2.6986  0.5532  10.704  3.5229 15.899  1.7397 -5.194839      3.929036  
1 1 1 -12 17 22 o 16.010  3.1270 0.0000  0.0000  ?       ?       3.4243  0.9655  ?       ?      16.010  3.1270 ?              ?         
1 1 1 -12 18 1  o 206.052 2.2052 427.151 6.4181  409.523 12.971  444.416 12.704  201.807 3.2138 210.297 3.0205 -8.489395      4.410424  
1 1 1 -12 18 2  o 57.776  1.7655 33.493  1.4425  33.473  2.8938  33.513  2.8764  57.758  2.5051 57.794  2.4885 -0.3553772E-01 3.530990  
1 1 1 -12 18 3  o 43.171  1.2728 18.681  0.7759  18.293  1.5894  19.052  1.5160  42.729  1.8599 43.612  1.7380 -0.8835869     2.545551  
1 1 1 -12 18 4  f 38.529  1.5381 14.871  0.8358  15.229  1.7577  14.546  1.5937  38.967  2.2553 38.091  2.0919 0.8757401      3.076166  
1 1 1 -12 18 5  o 47.742  1.5382 22.824  1.0280  22.434  1.8895  23.290  2.2549  47.306  1.9970 48.179  2.3402 -0.8726120     3.076465  
1 1 1 -12 18 6  o 39.875  1.2586 15.886  0.7075  16.945  1.5055  14.948  1.3348  41.122  1.8305 38.627  1.7278 2.495029       2.517146  
1 1 1 -12 18 7  o 38.337  1.2091 14.653  0.6522  13.474  1.2105  16.029  1.4139  36.677  1.6502 39.998  1.7675 -3.320900      2.418110  
1 1 1 -12 18 8  o 34.695  1.3301 12.058  0.6418  11.978  1.1587  12.158  1.4386  34.575  1.6756 34.816  2.0661 -0.2411308     2.660120  
1 1 1 -12 18 9  o 75.432  1.9967 57.079  2.1226  61.108  4.5334  53.532  3.9914  77.913  2.9093 72.951  2.7357 4.961685       3.993476  
1 1 1 -12 18 10 o 74.067  1.5290 55.086  1.6003  56.524  3.1626  53.614  3.2394  75.052  2.1069 73.081  2.2163 1.971237       3.057976  
1 1 1 -12 18 11 o 71.886  1.6429 52.162  1.5963  53.051  2.7386  50.920  3.8273  72.695  1.8836 71.077  2.6924 1.618347       3.285866  
1 1 1 -12 18 12 o 41.123  1.2073 16.947  0.7009  15.889  1.3412  18.106  1.4682  39.783  1.6856 42.464  1.7288 -2.680630      2.414542  
1 1 1 -12 18 13 o 15.860  1.6074 2.5405  0.3605  2.6095  0.7243  2.4722  0.7175  16.076  2.2529 15.644  2.2933 0.4315100      3.214802  
1 1 1 -12 18 14 o 6.3770  1.4801 0.3934  0.1537  0.4110  0.3255  0.3776  0.2910  6.5240  2.1510 6.2299  2.0338 0.2940116      2.960224  
1 1 1 -12 18 15 o 56.819  2.1238 33.095  1.6950  30.811  3.1234  35.804  3.7066  54.769  2.8515 58.869  3.1481 -4.100632      4.247532  
1 1 1 -12 18 16 o 47.959  2.0069 23.728  1.3278  24.927  3.0855  22.823  2.3310  48.809  3.1608 47.110  2.4740 1.699196       4.013885  
1 1 1 -12 18 17 o 33.246  2.4156 12.027  1.0068  11.050  2.6770  12.617  1.6137  31.540  4.2439 34.952  2.3085 -3.412045      4.831118  
1 1 1 -12 18 18 o 9.2044  1.6787 0.9180  0.2200  0.9514  0.4472  0.8856  0.4330  9.3654  2.3813 9.0434  2.3667 0.3220673      3.357330  
1 1 1 -12 18 19 o 15.047  1.5529 2.3926  0.3287  2.1434  0.6616  2.6386  0.6532  14.219  2.3265 15.875  2.0574 -1.655761      3.105735  
1 1 1 -12 18 20 o 5.8542  1.3608 0.3539  0.1305  0.3250  0.2805  0.3791  0.2441  5.7358  1.9936 5.9726  1.8527 -0.2368245     2.721530  
1 1 1 -12 18 21 o 13.841  2.2004 2.3497  0.3735  2.6175  1.1269  2.2170  0.5586  13.450  3.9390 14.232  1.9624 -0.7817469     4.400740  
1 1 1 -12 18 22 o 4.1821  1.7563 0.0000  0.0000  ?       ?       0.0787  0.2488  ?       ?      4.1821  1.7563 ?              ?         
1 1 1 -12 19 1  f 86.273  1.9357 74.953  2.3501  71.125  4.8849  78.502  4.5289  84.121  2.9035 88.426  2.5608 -4.304550      3.871471  
1 1 1 -12 19 2  o 74.454  1.6533 55.638  1.5349  55.551  4.3025  55.686  2.3861  74.343  2.8937 74.565  1.6000 -0.2219391     3.306571  
1 1 1 -12 19 3  o 106.170 2.2601 112.440 3.2992  120.716 7.8082  106.384 5.7131  109.442 3.5673 102.898 2.7761 6.543938       4.520204  
1 1 1 -12 19 4  o 117.909 2.2840 139.930 3.7606  139.831 8.2767  140.012 6.8920  117.802 3.5130 118.016 2.9199 -0.2141571     4.568025  
1 1 1 -12 19 5  o 104.912 2.2508 110.373 2.9935  112.102 8.2123  109.381 4.7106  105.398 3.8959 104.426 2.2555 0.9718781      4.501657  
1 1 1 -12 19 6  o 100.806 2.0040 102.077 2.8558  105.696 5.8402  98.613  5.5886  102.551 2.8474 99.060  2.8208 3.491020       4.008086  
1 1 1 -12 19 7  o 63.891  1.4442 41.009  1.3017  43.112  2.5568  38.828  2.6516  65.571  1.9497 62.212  2.1312 3.359634       2.888426  
1 1 1 -12 19 8  o 66.363  1.7295 44.599  1.5068  45.894  2.4925  42.621  3.8100  67.656  1.8420 65.070  2.9276 2.586708       3.458914  
1 1 1 -12 19 9  o 106.957 3.1988 116.480 4.7923  119.534 8.9663  112.974 10.294  108.608 4.1278 105.307 4.8879 3.301575       6.397658  
1 1 1 -12 19 10 o 31.258  1.2127 9.7885  0.5355  9.4373  1.0331  10.166  1.1115  30.678  1.6838 31.838  1.7456 -1.159620      2.425367  
1 1 1 -12 19 11 o 33.302  1.5124 11.136  0.7110  10.235  1.3637  12.118  1.4855  31.897  2.1376 34.707  2.1401 -2.809898      3.024794  
1 1 1 -12 19 12 o 49.901  1.4682 25.057  1.0357  24.162  2.0308  25.989  2.1137  48.992  2.0726 50.809  2.0800 -1.816925      2.936306  
1 1 1 -12 19 13 o 25.445  1.4394 6.5317  0.5170  6.5205  1.0706  6.5422  0.9998  25.416  2.1062 25.474  1.9623 -0.5795670E-01 2.878700  
1 1 1 -12 19 14 o 14.201  1.3351 1.9513  0.2565  2.6150  0.6627  1.5321  0.4185  16.074  2.0613 12.327  1.6974 3.746945       2.670198  
1 1 1 -12 19 15 o 11.126  1.3234 1.2002  0.1936  1.6799  0.5214  0.9169  0.3079  12.868  2.0258 9.3845  1.7033 3.483927       2.646704  
1 1 1 -12 19 16 o 29.722  1.8734 9.2969  0.7236  8.2655  1.8065  9.9862  1.2071  28.103  3.2140 31.340  1.9258 -3.236931      3.746759  
1 1 1 -12 19 17 o 32.874  2.0400 11.352  0.9074  11.744  2.1998  11.078  1.5444  33.069  3.3262 32.679  2.3630 0.3896637      4.080076  
1 1 1 -12 19 18 o 8.1359  1.8273 0.6328  0.2033  1.0022  0.6526  0.4657  0.2953  9.6015  3.0383 6.6703  2.0310 2.931234       3.654640  
1 1 1 -12 19 19 o 17.264  1.5893 3.1645  0.3866  2.8756  0.7736  3.4532  0.7730  16.428  2.3545 18.101  2.1353 -1.673389      3.178503  
1 1 1 -12 19 20 o 20.134  2.9792 5.7744  0.7796  4.3999  2.0109  6.6447  1.2733  16.068  5.3460 24.200  2.6308 -8.131548      5.958316  
1 1 1 -12 19 21 o 12.527  2.1503 2.0579  0.3745  1.9018  0.8626  2.1777  0.6620  11.629  3.4577 13.426  2.5573 -1.797839      4.300614  
1 1 1 -12 20 1  o 32.315  1.3322 10.456  0.6026  10.574  1.3182  10.357  1.1101  32.477  2.0295 32.153  1.7263 0.3231354      2.664410  
1 1 1 -12 20 2  o 117.849 1.9549 139.484 3.2573  143.105 6.6372  135.995 6.3963  119.347 2.7806 116.351 2.7487 2.996292       3.909889  
1 1 1 -12 20 3  o 73.098  1.5342 54.064  1.5044  50.982  3.6257  56.250  2.5712  71.263  2.5439 74.934  1.7156 -3.670464      3.068328  
1 1 1 -12 20 4  o 95.904  2.1846 92.802  2.9455  86.978  6.1236  98.200  5.6756  92.957  3.2937 98.850  2.8708 -5.892372      4.369262  
1 1 1 -12 20 5  o 62.312  2.1232 39.061  1.8666  39.186  3.5947  38.927  3.8825  62.430  2.8790 62.193  3.1213 0.2363625      4.246364  
1 1 1 -12 20 6  o 67.105  1.6850 45.202  1.5953  44.865  3.0613  45.567  3.3311  66.855  2.2895 67.355  2.4728 -0.4999161     3.369941  
1 1 1 -12 20 7  o 59.919  1.3755 36.008  1.1656  35.995  2.3328  36.020  2.3295  59.908  1.9470 59.929  1.9435 -0.2138901E-01 2.750990  
1 1 1 -12 20 8  o 75.222  1.7937 56.848  1.9075  58.626  3.8987  55.145  3.7347  76.371  2.5525 74.074  2.5209 2.297096       3.587480  
1 1 1 -12 20 9  o 45.261  1.4358 21.097  0.8444  23.025  1.4126  18.231  2.0991  47.939  1.4733 42.584  2.4647 5.355274       2.871516  
1 1 1 -12 20 10 o 66.401  2.2907 44.432  2.1229  47.013  4.7612  42.355  3.8311  68.064  3.4976 64.738  2.9589 3.325401       4.581326  
1 1 1 -12 20 11 o 41.142  1.0935 16.985  0.6344  17.003  1.2158  16.965  1.3266  41.171  1.4765 41.113  1.6134 0.5805588E-01  2.187024  
1 1 1 -12 20 12 o 37.093  1.8556 13.936  0.9326  13.877  1.5958  14.019  2.2439  37.081  2.1517 37.105  3.0236 -0.2419662E-01 3.711123  
1 1 1 -12 20 13 o 30.944  1.2001 9.6863  0.5061  9.3476  1.1849  9.9388  0.8833  30.437  1.9466 31.452  1.4042 -1.015362      2.400205  
1 1 1 -12 20 14 o 15.284  1.2426 2.2110  0.2530  3.3412  0.6857  1.5500  0.4010  18.172  1.8866 12.396  1.6176 5.775832       2.485139  
1 1 1 -12 20 15 f 35.071  1.4556 12.513  0.7159  12.727  1.5546  12.331  1.3270  35.302  2.2018 34.840  1.9044 0.4624214      2.911166  
1 1 1 -12 20 16 o 14.770  1.4517 2.1980  0.2865  2.4237  0.7305  2.0525  0.4713  15.324  2.3837 14.216  1.6575 1.107441       2.903321  
1 1 1 -12 20 17 o 8.0620  1.5213 0.6925  0.1957  0.2288  0.4553  1.0420  0.3432  6.1775  2.4600 9.9465  1.7904 -3.768988      3.042557  
1 1 1 -12 20 18 o 24.621  1.7027 6.3402  0.5775  7.0707  1.3687  5.8070  0.9990  25.677  2.6652 23.564  2.1199 2.113205       3.405466  
1 1 1 -12 20 19 o 6.3515  1.8222 0.2582  0.2077  0.4916  0.7007  0.1598  0.2953  7.7110  3.0576 4.9920  1.9831 2.719027       3.644400  
1 1 1 -12 20 20 o 20.768  3.0335 6.1810  0.7997  5.6518  2.1064  6.5049  1.2890  17.889  5.4205 23.648  2.7254 -5.758556      6.067094  
1 1 1 -12 20 21 o 7.8241  1.4063 0.6392  0.1601  0.2312  0.2549  1.3286  0.4307  4.9819  1.8781 10.666  2.0937 -5.684385      2.812599  
1 1 1 -12 21 1  o 212.156 2.6688 454.092 7.9794  452.406 15.212  455.953 16.783  211.832 3.5905 212.480 3.9494 -0.6477203     5.337515  
1 1 1 -12 21 2  o 27.964  1.3825 7.8367  0.5466  8.0325  1.1136  7.6481  1.0734  28.306  1.9671 27.622  1.9431 0.6847038      2.764998  
1 1 1 -12 21 3  o 124.290 3.0687 156.673 5.3419  153.292 11.519  159.597 9.9616  122.909 4.6860 125.671 3.9634 -2.761955      6.137323  
1 1 1 -12 21 4  o 95.135  2.3028 91.962  3.0210  84.829  6.7346  97.765  5.4787  91.664  3.6735 98.606  2.7781 -6.941704      4.605699  
1 1 1 -12 21 5  o 29.709  1.2821 8.8413  0.5382  9.1145  1.1122  8.5852  1.0427  30.152  1.8444 29.266  1.7814 0.8862000      2.564206  
1 1 1 -12 21 6  o 78.800  2.0652 62.502  2.2944  62.718  4.8099  62.306  4.3871  78.907  3.0479 78.693  2.7875 0.2131271      4.130315  
1 1 1 -12 21 7  o 45.456  1.4540 20.588  0.9150  19.570  1.6116  21.926  2.1168  44.180  1.8239 46.731  2.2648 -2.550808      2.907911  
1 1 1 -12 21 8  o 37.081  1.3411 13.773  0.7022  14.918  1.4602  12.712  1.3528  38.564  1.8932 35.598  1.9001 2.966061       2.682218  
1 1 1 -12 21 9  f 75.200  1.8262 57.381  1.8445  59.201  3.1501  54.810  4.4502  76.755  2.0521 73.646  3.0214 3.109581       3.652352  
1 1 1 -12 21 10 o 13.080  1.3451 1.7190  0.2483  1.7308  0.5162  1.7080  0.4785  13.121  1.9671 13.039  1.8351 0.8220482E-01  2.690199  
1 1 1 -12 21 11 f 49.399  1.4750 24.515  1.0220  23.576  1.8824  25.629  2.2361  48.393  1.9449 50.406  2.2181 -2.012550      2.950025  
1 1 1 -12 21 12 o 48.223  1.7293 23.534  1.1780  21.955  2.2834  25.216  2.4335  46.552  2.4525 49.894  2.4386 -3.341892      3.458592  
1 1 1 -12 21 13 o 16.691  1.2156 2.8102  0.2868  2.7005  0.5698  2.9214  0.5775  16.361  1.7414 17.020  1.6965 -0.6595345     2.431127  
1 1 1 -12 21 14 o 29.337  1.1696 8.6881  0.4852  8.9501  0.9817  8.4322  0.9592  29.775  1.6486 28.899  1.6595 0.8761330      2.339200  
1 1 1 -12 21 15 o 23.714  1.0864 5.6841  0.3642  5.6412  0.7361  5.7262  0.7210  23.622  1.5582 23.807  1.5142 -0.1845703     2.172742  
1 1 1 -12 21 16 o 41.062  2.2213 17.864  1.2821  19.525  2.7955  16.457  2.3684  42.709  3.2727 39.415  3.0045 3.294392       4.442673  
1 1 1 -12 21 17 o 20.635  1.9441 4.5427  0.5150  4.4822  1.3548  4.5799  0.8307  20.219  3.3505 21.052  1.9730 -0.8330040     3.888254  
1 1 1 -12 21 18 o 24.424  1.8461 6.4180  0.6075  6.4069  1.4645  6.4258  1.0382  24.100  3.0385 24.748  2.0976 -0.6487370     3.692183  
1 1 1 -12 21 19 o 12.991  1.3115 1.8356  0.2277  1.4285  0.4692  2.2194  0.4423  11.367  2.1425 14.615  1.5133 -3.248469      2.623045  
1 1 1 -12 21 20 o 18.649  3.0754 5.2758  0.8057  4.7635  1.8825  5.6592  1.4086  16.232  5.1628 21.065  3.3434 -4.832994      6.150844  
1 1 1 -12 21 21 o 6.0454  2.0833 0.0000  0.0000  ?       ?       0.4168  0.3057  ?       ?      6.0454  2.0833 ?              ?         
1 1 1 -12 22 1  o 103.240 2.3835 107.760 3.4302  104.502 7.5185  110.494 6.3083  101.714 3.6959 104.766 3.0106 -3.051598      4.766918  
1 1 1 -12 22 2  o 37.468  1.2706 14.132  0.6607  13.514  1.4642  14.640  1.2040  36.708  1.9944 38.228  1.5748 -1.519962      2.541174  
1 1 1 -12 22 3  o 87.205  2.2574 76.820  2.7742  83.157  5.4994  70.369  5.5982  90.877  3.0257 83.533  3.3509 7.343681       4.514825  
1 1 1 -12 22 4  o 53.871  1.4848 29.105  1.1305  29.919  2.3233  28.333  2.2019  54.602  2.1275 53.140  2.0718 1.462563       2.969564  
1 1 1 -12 22 5  f 51.089  1.2224 26.180  0.8732  25.962  1.9070  26.365  1.6108  50.882  1.8740 51.296  1.5701 -0.4143448     2.444846  
1 1 1 -12 22 6  o 45.058  1.5221 20.398  0.9684  19.126  1.9410  21.665  1.9325  43.649  2.2234 46.468  2.0794 -2.818947      3.044241  
1 1 1 -12 22 7  o 12.675  1.4631 1.6351  0.2555  1.8735  0.5331  1.4155  0.4908  13.664  1.9506 11.685  2.1813 1.979258       2.926281  
1 1 1 -12 22 8  o 51.003  1.5811 26.182  1.1362  25.764  2.3779  26.565  2.1757  50.598  2.3498 51.409  2.1161 -0.8103333     3.162214  
1 1 1 -12 22 9  o 26.787  1.4882 7.2256  0.5624  7.9266  1.1401  6.5433  1.1098  28.076  2.0305 25.498  2.1763 2.577824       2.976419  
1 1 1 -12 22 10 o 18.264  1.4102 3.3544  0.3621  2.8227  0.6923  3.9373  0.7591  16.744  2.0674 19.784  1.9184 -3.040499      2.820347  
1 1 1 -12 22 11 o 63.611  2.1328 41.670  1.8467  44.271  3.2653  38.283  4.2508  66.117  2.4694 61.106  3.4782 5.010818       4.265628  
1 1 1 -12 22 12 o 38.659  1.3224 15.109  0.7209  16.358  1.4381  13.853  1.4457  40.280  1.7851 37.038  1.9516 3.241493       2.644861  
1 1 1 -12 22 13 o 44.852  2.0276 20.522  1.2254  21.562  3.0224  19.814  2.0611  45.596  3.3144 44.107  2.3365 1.488377       4.055155  
1 1 1 -12 22 14 o 14.254  1.1838 2.0742  0.2229  1.9764  0.5556  2.1397  0.3723  13.934  1.9937 14.574  1.2772 -0.6400023     2.367674  
1 1 1 -12 22 15 o 25.157  1.2695 6.4332  0.4500  6.6424  0.9551  6.2467  0.8510  25.524  1.8709 24.790  1.7164 0.7342663      2.538995  
1 1 1 -12 22 16 o 7.0794  1.6762 0.4818  0.2034  0.2903  0.4670  0.6296  0.3605  6.4542  2.5131 7.7047  2.2188 -1.250527      3.352408  
1 1 1 -12 22 17 o 23.728  2.0881 6.1127  0.6354  6.0213  1.6674  6.1690  1.0266  23.134  3.6037 24.321  2.1105 -1.186983      4.176200  
1 1 1 -12 22 18 o 12.542  1.7115 1.6708  0.2689  1.9544  0.7505  1.5125  0.4191  13.027  2.9489 12.056  1.7381 0.9709139      3.422996  
1 1 1 -12 22 19 o 16.395  1.7652 3.1445  0.3650  2.4915  0.8558  3.6301  0.6364  14.283  3.0834 18.507  1.7193 -4.223641      3.530368  
1 1 1 -12 22 20 f 15.338  3.8386 5.2913  1.0440  5.2386  2.1591  5.3407  2.0213  14.927  5.4965 15.749  5.3600 -0.8225403     7.677297  
1 1 1 -12 23 1  o 21.446  1.3011 4.6725  0.3866  5.2972  0.7320  3.9733  0.8192  22.992  1.5919 19.899  2.0585 3.093002       2.602180  
1 1 1 -12 23 2  o 40.500  1.2934 16.450  0.7398  16.565  1.4394  16.328  1.5220  40.649  1.7706 40.350  1.8860 0.2990074      2.586882  
1 1 1 -12 23 3  o 74.665  1.7402 56.104  1.8244  54.719  3.8838  57.330  3.4407  73.770  2.6324 75.561  2.2767 -1.791916      3.480387  
1 1 1 -12 23 4  o 36.043  1.5848 12.917  0.8005  11.317  1.4496  14.889  1.7875  33.580  2.1585 38.505  2.3211 -4.925407      3.169595  
1 1 1 -12 23 5  o 93.150  2.7442 88.496  3.2697  85.200  8.6702  90.492  5.2494  91.469  4.7394 94.831  2.7677 -3.362183      5.488379  
1 1 1 -12 23 6  o 78.745  1.8515 62.128  2.0193  64.952  4.6394  59.952  3.5756  80.264  2.8901 77.226  2.3151 3.038116       3.702965  
1 1 1 -12 23 7  o 23.231  1.3778 5.4136  0.4520  5.1656  0.8687  5.6826  0.9424  22.679  1.9152 23.783  1.9813 -1.104301      2.755662  
1 1 1 -12 23 8  o 52.413  1.4236 27.630  1.0508  27.485  2.2144  27.762  1.9998  52.266  2.1184 52.560  1.9024 -0.2935104     2.847269  
1 1 1 -12 23 9  o 24.555  1.4740 5.9730  0.5037  5.0996  0.8852  7.1261  1.1686  22.515  1.9658 26.596  2.1970 -4.080555      2.948096  
1 1 1 -12 23 10 o 20.434  1.4186 4.2096  0.4086  4.2057  0.7802  4.2139  0.8577  20.432  1.9094 20.436  2.0986 -0.3940582E-02 2.837216  
1 1 1 -12 23 11 o 32.859  1.2403 10.851  0.5742  11.377  1.2250  10.386  1.0807  33.598  1.8230 32.119  1.6824 1.478958       2.480695  
1 1 1 -12 23 12 o 49.800  2.2178 25.581  1.5618  25.694  3.1031  25.466  3.1441  49.924  3.1078 49.675  3.1647 0.2494888      4.435546  
1 1 1 -12 23 13 o 16.070  1.2651 2.6173  0.2849  2.5537  0.6121  2.6727  0.5331  15.872  1.9282 16.268  1.6384 -0.3960876     2.530247  
1 1 1 -12 23 14 o 28.253  1.2756 8.0501  0.5066  8.9828  1.1072  7.2635  0.9339  29.739  1.8616 26.767  1.7445 2.972004       2.551244  
1 1 1 -12 23 15 o 17.189  1.2305 2.9317  0.2918  2.2422  0.4996  3.8999  0.7015  14.836  1.6837 19.542  1.7949 -4.705500      2.460951  
1 1 1 -12 23 16 o 26.792  1.7595 7.5357  0.6501  7.7110  1.4977  7.4013  1.1487  26.898  2.7840 26.686  2.1523 0.2123299      3.518991  
1 1 1 -12 23 17 o 7.9810  1.6852 0.6679  0.1899  0.6776  0.5558  0.6629  0.2884  8.1212  2.8080 7.8408  1.8641 0.2803936      3.370392  
1 1 1 -12 23 18 o 9.5704  1.8369 1.0582  0.2551  0.8222  0.6505  1.2104  0.4197  8.6435  3.0331 10.497  2.0729 -1.853862      3.673748  
1 1 1 -12 23 19 o 10.076  1.7621 1.1973  0.2316  1.0644  0.6963  1.2635  0.3470  9.2298  3.1460 10.922  1.5884 -1.692291      3.524213  
1 1 1 -12 23 20 o 7.3357  1.6429 0.6110  0.1675  0.6490  0.5960  0.5962  0.2330  7.3945  2.8474 7.2769  1.6399 0.1176171      3.285886  
1 1 1 -12 24 1  o 31.686  1.2017 10.094  0.5123  10.231  0.8714  9.8979  1.2435  31.962  1.3631 31.411  1.9794 0.5513515      2.403316  
1 1 1 -12 24 2  o 79.460  1.9926 63.570  2.2384  61.959  4.4952  65.169  4.4584  78.447  2.8651 80.472  2.7702 -2.024452      3.985291  
1 1 1 -12 24 3  o 46.201  1.3798 21.592  0.8774  22.825  1.5800  20.052  1.9730  47.718  1.6555 44.683  2.2078 3.034508       2.759560  
1 1 1 -12 24 4  o 63.199  1.6406 40.192  1.4569  39.510  3.0982  40.798  2.7502  62.669  2.4718 63.728  2.1578 -1.058865      3.281156  
1 1 1 -12 24 5  o 56.609  1.3604 32.223  1.0847  31.231  2.2605  33.138  2.0855  55.757  2.0271 57.460  1.8147 -1.703220      2.720757  
1 1 1 -12 24 6  o 66.602  2.4470 45.138  2.2951  42.587  4.7323  47.540  4.4562  64.713  3.6564 68.492  3.2531 -3.778992      4.894094  
1 1 1 -12 24 7  o 11.231  1.3340 1.3043  0.2020  0.8842  0.3853  1.7672  0.4246  9.1926  2.1350 13.270  1.6000 -4.077488      2.667969  
1 1 1 -12 24 8  o 42.694  1.5193 18.596  0.8903  20.273  1.6159  16.539  1.9825  44.911  1.7990 40.478  2.4489 4.433506       3.038691  
1 1 1 -12 24 9  o 33.446  1.3714 11.327  0.6407  11.950  1.1995  10.613  1.3750  34.463  1.7403 32.429  2.1200 2.033733       2.742865  
1 1 1 -12 24 10 o 59.348  1.9394 35.743  1.6197  34.356  3.0313  37.334  3.4783  58.164  2.6058 60.532  2.8731 -2.368710      3.878768  
1 1 1 -12 24 11 f 15.797  1.1432 2.4909  0.2532  2.9415  0.5624  2.1220  0.4605  17.082  1.6463 14.512  1.5865 2.569233       2.286328  
1 1 1 -12 24 12 o 35.305  1.5830 12.639  0.7740  13.050  1.7706  12.321  1.3751  35.745  2.4768 34.866  1.9721 0.8790436      3.165995  
1 1 1 -12 24 13 o 49.864  2.2098 25.987  1.5517  26.361  3.2879  25.654  2.9386  50.090  3.2820 49.637  2.9600 0.4527321      4.419642  
1 1 1 -12 24 14 o 11.287  1.2053 1.2940  0.1920  1.3568  0.4032  1.2368  0.3666  11.543  1.7464 11.030  1.6616 0.5131083      2.410562  
1 1 1 -12 24 15 o 8.9011  1.2164 0.8276  0.1493  0.7616  0.3108  0.8885  0.2872  8.4566  1.8863 9.3457  1.5365 -0.8890953     2.432865  
1 1 1 -12 24 16 f 12.698  1.3924 1.6672  0.2261  1.8303  0.5916  1.5664  0.3659  13.009  2.3609 12.386  1.4769 0.6228962      2.784808  
1 1 1 -12 24 17 f 23.514  2.8323 6.6709  0.8048  6.7378  2.2007  6.6323  1.2687  22.304  5.0501 24.724  2.5658 -2.420109      5.664518  
1 1 1 -12 24 18 o 10.011  2.1070 1.1450  0.2818  1.3861  0.9218  1.0388  0.4058  10.424  3.6150 9.5973  2.1657 0.8269672      4.214085  
1 1 1 -12 24 19 o 14.441  2.1473 2.6754  0.4348  1.9177  0.8634  3.4441  0.8760  11.784  3.4469 17.098  2.5617 -5.313538      4.294603  
1 1 1 -12 24 20 o 6.3531  1.4771 0.4669  0.1443  0.4841  0.4196  0.4579  0.2198  6.4236  2.4119 6.2827  1.7059 0.1409020      2.954183  
1 1 1 -12 25 1  f 34.870  1.7636 12.287  0.8611  12.812  1.6187  11.690  1.8398  35.691  2.2677 34.050  2.7016 1.640778       3.527228  
1 1 1 -12 25 2  o 55.599  1.7188 31.117  1.3511  31.454  2.7469  30.791  2.6590  55.891  2.4574 55.306  2.4039 0.5841980      3.437645  
1 1 1 -12 25 3  o 27.028  1.3955 7.3389  0.5333  7.2999  1.0542  7.3789  1.0794  26.957  1.9554 27.100  1.9915 -0.1430607     2.791003  
1 1 1 -12 25 4  o 69.406  2.2592 49.233  2.1568  52.335  3.8916  45.377  4.8384  72.008  2.7022 66.805  3.6213 5.202553       4.518394  
1 1 1 -12 25 5  o 43.691  1.2769 19.202  0.7583  19.351  1.3089  18.998  1.8029  43.923  1.4899 43.459  2.0742 0.4638977      2.553869  
1 1 1 -12 25 6  o 16.172  1.2627 2.6517  0.2792  2.4555  0.6386  2.8042  0.4960  15.624  2.0438 16.719  1.4833 -1.095817      2.525320  
1 1 1 -12 25 7  o 8.5283  1.3458 0.6948  0.1468  1.1296  0.4205  0.4615  0.2255  10.407  2.0936 6.6494  1.6915 3.757706       2.691547  
1 1 1 -12 25 8  o 24.907  1.5455 6.2962  0.5295  6.0189  1.2046  6.5137  0.9450  24.381  2.4703 25.432  1.8578 -1.050716      3.090953  
1 1 1 -12 25 9  o 48.947  1.9940 24.343  1.3681  25.039  2.9883  23.756  2.5232  49.528  3.0167 48.366  2.6084 1.161949       3.988037  
1 1 1 -12 25 10 o 5.5748  1.2389 0.3051  0.1053  0.3243  0.2617  0.2921  0.1761  5.8131  1.9287 5.3366  1.5556 0.4764810      2.477823  
1 1 1 -12 25 11 o 9.1064  1.4864 0.8578  0.1763  0.9268  0.4688  0.8162  0.2825  9.3605  2.4684 8.8523  1.6568 0.5082521      2.972836  
1 1 1 -12 25 12 o 20.661  1.0571 4.3083  0.3053  4.3467  0.6710  4.2763  0.5602  20.727  1.6187 20.594  1.3600 0.1333561      2.114195  
1 1 1 -12 25 13 f 16.614  1.2021 2.8251  0.2787  2.3437  0.5633  3.2966  0.5518  15.177  1.8557 18.050  1.5285 -2.872711      2.404181  
1 1 1 -12 25 14 o 27.387  1.4118 7.6799  0.5453  6.9354  1.0349  8.5091  1.1526  25.990  1.9909 28.784  2.0021 -2.793686      2.823508  
1 1 1 -12 25 15 o 6.9569  1.4176 0.5101  0.1461  0.5677  0.3203  0.4618  0.2685  7.2994  2.0878 6.6145  1.9182 0.6848273      2.835191  
1 1 1 -12 25 16 o 26.756  1.7184 7.6226  0.6333  7.6844  1.4550  7.5750  1.1213  26.635  2.7313 26.878  2.0859 -0.2434158     3.436756  
1 1 1 -12 25 17 o 10.500  1.4770 1.2070  0.2079  1.1353  0.4870  1.2605  0.3628  10.006  2.4500 10.993  1.6502 -0.9872503     2.953907  
1 1 1 -12 25 18 f 12.239  1.7817 1.7857  0.2752  1.5400  0.7345  1.9329  0.4400  10.981  3.1688 13.498  1.6300 -2.517044      3.563433  
1 1 1 -12 25 19 f 15.312  3.8479 5.6653  1.0647  5.5186  2.2994  5.7917  1.9828  14.266  5.5721 16.359  5.3083 -2.093291      7.695842  
1 1 1 -12 26 1  o 16.445  1.4167 2.7035  0.3265  2.5208  0.5957  2.9253  0.7228  15.839  1.8804 17.051  2.1194 -1.212430      2.833353  
1 1 1 -12 26 2  o 41.122  1.8094 17.480  1.0066  14.279  2.2441  20.084  1.8252  37.557  2.9876 44.687  2.0422 -7.129185      3.618890  
1 1 1 -12 26 3  o 41.236  1.6948 17.450  0.9233  15.625  2.2513  18.720  1.5652  39.304  2.8639 43.168  1.8130 -3.863586      3.389536  
1 1 1 -12 26 4  o 28.755  1.5236 8.2978  0.6170  7.8442  1.1556  8.8173  1.3236  27.922  2.0694 29.588  2.2367 -1.666134      3.047173  
1 1 1 -12 26 5  o 31.422  1.5518 9.9643  0.6881  9.3677  1.3907  10.549  1.3620  30.480  2.2813 32.364  2.1042 -1.884308      3.103556  
1 1 1 -12 26 6  o 28.932  1.3479 8.4092  0.5484  8.7594  1.1820  8.1061  1.0231  29.482  2.0047 28.382  1.8023 1.099743       2.695736  
1 1 1 -12 26 7  o 34.529  1.5814 11.935  0.7633  13.395  1.7222  10.773  1.3710  36.386  2.3666 32.672  2.0982 3.714600       3.162781  
1 1 1 -12 26 8  o 31.026  1.5473 9.6725  0.6580  10.163  1.5602  9.3149  1.1379  31.655  2.4644 30.396  1.8717 1.258944       3.094611  
1 1 1 -12 26 9  o 51.889  2.3370 27.091  1.6640  33.181  4.0742  22.886  2.8129  56.545  3.6026 47.233  2.9777 9.311771       4.673909  
1 1 1 -12 26 10 o 6.4315  1.1834 0.3717  0.1024  0.7621  0.3059  0.1753  0.1539  8.5167  1.8477 4.3462  1.4790 4.170448       2.366762  
1 1 1 -12 26 11 o 12.007  1.1304 1.3389  0.1702  1.9250  0.5222  1.0556  0.2524  13.773  1.8956 10.242  1.2322 3.530875       2.260899  
1 1 1 -12 26 12 o 23.399  1.3368 5.4735  0.4321  6.3336  1.0262  4.8481  0.7463  24.926  2.0585 21.873  1.7060 3.052824       2.673534  
1 1 1 -12 26 13 o 6.4324  1.4905 0.3789  0.1393  0.5927  0.4174  0.2718  0.2090  7.6049  2.4323 5.2599  1.7235 2.344982       2.981005  
1 1 1 -12 26 14 o 36.928  2.1951 14.499  1.1208  16.281  2.6295  13.176  1.9534  38.615  3.4047 35.242  2.7715 3.373386       4.390140  
1 1 1 -12 26 15 o 27.035  1.8057 7.7746  0.6738  7.9770  1.5481  7.6186  1.1932  27.136  2.8524 26.934  2.2151 0.2026119      3.611495  
1 1 1 -12 26 16 o 9.9825  1.3993 1.0288  0.1765  1.2466  0.4924  0.9071  0.2750  10.577  2.3847 9.3877  1.4649 1.189635       2.798678  
1 1 1 -12 26 17 o 17.526  1.6475 3.2799  0.3753  3.9869  1.0281  2.8736  0.5910  18.616  2.7613 16.436  1.7978 2.180513       3.295022  
1 1 1 -12 26 18 o 15.012  2.0285 2.7238  0.4036  3.1049  0.9939  2.4633  0.6794  15.342  3.3327 14.683  2.3137 0.6586485      4.057086  
1 1 1 -12 26 19 o 11.790  2.2364 1.9891  0.3674  2.2006  0.9450  1.8545  0.6010  11.575  3.6555 12.005  2.5774 -0.4299812     4.472794  
1 1 1 -12 27 1  o 42.777  2.2187 18.795  1.2365  17.731  3.1500  19.483  2.0356  41.611  3.7850 43.942  2.3162 -2.331005      4.437496  
1 1 1 -12 27 2  o 8.0770  0.9118 0.6344  0.0964  0.3519  0.1584  1.0733  0.2462  5.8063  1.3823 10.348  1.1894 -4.541321      1.823599  
1 1 1 -12 27 3  o 22.108  1.5464 4.9307  0.4830  5.2551  0.9806  4.6157  0.9520  22.828  2.1478 21.387  2.2255 1.440424       3.092898  
1 1 1 -12 27 4  o 20.493  1.6268 4.1634  0.4632  5.3661  1.0753  3.2533  0.8138  23.041  2.3335 17.946  2.2673 5.095045       3.253556  
1 1 1 -12 27 5  o 22.229  1.6126 4.9923  0.5067  5.1620  1.0370  4.8302  0.9910  22.597  2.2946 21.861  2.2665 0.7354374      3.225280  
1 1 1 -12 27 6  o 27.896  1.5626 7.1372  0.5501  10.965  1.6889  5.2881  0.8159  32.876  2.5686 22.916  1.7802 9.959646       3.125201  
1 1 1 -12 27 7  o 39.400  1.6436 15.734  0.9157  15.510  1.8299  15.958  1.8331  39.117  2.3390 39.683  2.3097 -0.5668716     3.287174  
1 1 1 -12 27 8  o 10.127  1.0684 0.9944  0.1470  1.2974  0.3742  0.7983  0.2421  11.344  1.6492 8.9100  1.3586 2.433642       2.136741  
1 1 1 -12 27 9  o 28.334  1.4116 7.8861  0.5475  10.089  1.3588  6.3996  0.9170  31.513  2.1559 25.155  1.8227 6.358393       2.823115  
1 1 1 -12 27 10 o 13.029  1.1651 1.6712  0.1991  1.9234  0.5341  1.5213  0.3174  13.765  1.9400 12.293  1.2908 1.472008       2.330164  
1 1 1 -12 27 11 o 12.970  1.0592 1.7048  0.1652  1.6812  0.4863  1.7169  0.2501  12.863  1.8902 13.076  0.9565 -0.2134151     2.118431  
1 1 1 -12 27 12 o 4.9776  1.2619 0.1907  0.1087  0.3674  0.2828  0.0804  0.1765  6.0996  2.0049 3.8555  1.5329 2.244064       2.523799  
1 1 1 -12 27 13 o 23.521  1.3932 5.3919  0.4219  6.9976  1.2055  4.5273  0.6491  25.947  2.3231 21.096  1.5384 4.850607       2.786341  
1 1 1 -12 27 14 o 22.184  1.3797 4.9043  0.4124  6.2860  1.0696  4.0373  0.6712  24.537  2.1797 19.831  1.6923 4.705635       2.759483  
1 1 1 -12 27 15 o 9.1037  1.5197 0.8465  0.1678  1.0902  0.5270  0.7326  0.2462  9.8826  2.6225 8.3249  1.5364 1.557647       3.039411  
1 1 1 -12 27 16 o 21.534  1.8618 4.9339  0.5290  6.5014  1.4390  4.0227  0.8366  23.750  3.0294 19.318  2.1653 4.432404       3.723654  
1 1 1 -12 27 17 o 12.528  1.5381 1.7819  0.2583  1.5841  0.5690  1.9465  0.4730  11.582  2.5262 13.475  1.7553 -1.892427      3.076133  
1 1 1 -12 27 18 o 11.426  1.7508 1.6519  0.2643  1.2875  0.6725  1.8880  0.4355  9.6866  3.0864 13.165  1.6541 -3.477923      3.501666  
1 1 1 -12 28 1  o 51.631  3.2695 28.000  2.3558  29.741  4.4246  26.018  5.0382  53.581  4.1289 49.680  5.0706 3.901329       6.539042  
1 1 1 -12 28 2  o 38.654  2.7242 15.361  1.4833  14.408  2.7807  16.450  3.1790  37.415  3.7160 39.893  3.9844 -2.478584      5.448352  
1 1 1 -12 28 3  o 51.443  3.0191 27.504  2.1825  27.544  4.6632  27.468  4.1027  51.352  4.5404 51.535  3.9805 -0.1838608     6.038203  
1 1 1 -12 28 4  o 34.712  2.6001 8.7711  0.6664  20.031  4.3319  6.7240  0.7875  43.560  4.9723 25.863  1.5225 17.69673       5.200209  
1 1 1 -12 28 5  o 6.1365  0.8762 0.3544  0.0659  0.5558  0.2005  0.2557  0.0982  7.3143  1.4212 4.9586  1.0253 2.355772       1.752416  
1 1 1 -12 28 6  o 11.252  0.9137 1.0776  0.1252  2.2659  0.4146  0.5636  0.1793  15.013  1.3809 7.4922  1.1968 7.520576       1.827324  
1 1 1 -12 28 7  o 5.4081  1.0772 0.2522  0.0705  0.4939  0.2531  0.1590  0.0976  6.8684  1.8151 3.9478  1.1604 2.920551       2.154341  
1 1 1 -12 28 8  o 6.9691  0.9855 0.4630  0.0857  0.7187  0.2514  0.3307  0.1301  8.3086  1.5699 5.6297  1.1918 2.678942       1.971004  
1 1 1 -12 28 9  o 9.5411  1.1108 0.6331  0.1072  2.0310  0.5003  0.2520  0.1364  14.160  1.7667 4.9227  1.3470 9.236757       2.221587  
1 1 1 -12 28 10 o 14.871  1.0743 1.7010  0.1764  4.3106  0.7095  0.8373  0.2348  20.625  1.7200 9.1166  1.2878 11.50839       2.148681  
1 1 1 -12 28 11 f 20.052  2.5902 2.3481  0.3891  10.273  2.7943  1.0661  0.4520  30.131  4.6369 9.9737  2.3098 20.15731       5.180350  
1 1 1 -12 28 12 o 23.526  2.0030 3.7187  0.4316  13.424  2.2907  1.4654  0.5319  35.363  3.2388 11.690  2.3576 23.67363       4.005987  
1 1 1 -12 28 13 o 6.6152  1.3746 0.4022  0.1172  0.7160  0.3873  0.2661  0.1681  8.1507  2.2846 5.0798  1.5294 3.070945       2.749248  
1 1 1 -12 28 14 o 11.951  1.2916 1.1797  0.1722  2.7107  0.6675  0.6476  0.2320  16.083  2.0751 7.8189  1.5384 8.264481       2.583133  
1 1 1 -12 28 15 o 22.186  2.5336 3.7225  0.5008  13.588  2.8147  1.5873  0.6092  32.574  4.3205 11.797  2.6474 20.77639       5.067103  
1 1 1 -12 28 16 o 15.924  1.5571 2.7447  0.3386  3.1212  0.8237  2.4820  0.5750  16.645  2.4743 15.202  1.8912 1.442789       3.114294  
1 1 1 -12 28 17 f 11.326  1.5158 1.1222  0.1876  2.8303  0.7685  0.5704  0.2483  15.535  2.4733 7.1171  1.7532 8.417981       3.031691  
1 1 1 -12 28 18 o 8.0451  1.9485 0.0000  0.0000  ?       ?       0.7711  0.3106  ?       ?      8.0451  1.9485 ?              ?         
1 1 1 -12 29 1  o 20.812  2.0437 4.3643  0.5932  5.1355  1.3604  3.7679  1.0520  22.397  3.0370 19.227  2.7357 3.170492       4.087425  
1 1 1 -12 29 2  o 17.323  1.9595 3.0558  0.4793  2.8623  0.9200  3.2662  1.0006  16.754  2.7455 17.891  2.7965 -1.136593      3.918965  
1 1 1 -12 29 3  o 36.225  2.8083 13.610  1.4299  15.072  3.1245  12.376  2.6365  37.953  4.1162 34.498  3.8212 3.454941       5.616514  
1 1 1 -12 29 4  f 19.780  1.9248 3.9989  0.5381  3.9376  1.0902  4.0586  1.0627  19.621  2.7782 19.938  2.6650 -0.3171349     3.849688  
1 1 1 -12 29 5  o 37.252  2.8912 14.507  1.4948  13.571  2.6455  15.723  3.4367  36.068  3.6675 38.437  4.4706 -2.369099      5.782457  
1 1 1 -12 29 6  o 7.3250  1.0939 0.3600  0.0630  1.0149  0.3884  0.2332  0.0752  9.8253  2.0444 4.8246  0.7792 5.000773       2.187861  
1 1 1 -12 29 7  o 16.753  1.6968 1.8909  0.1984  4.8831  1.4098  1.4008  0.2309  21.691  3.2497 11.815  0.9773 9.876193       3.393513  
1 1 1 -12 29 8  o 19.626  2.7169 2.0826  0.2709  8.7713  2.8099  1.3689  0.2998  27.597  5.2793 11.656  1.2862 15.94110       5.433717  
1 1 1 -12 29 9  o 7.5588  0.7957 0.3596  0.0549  1.3083  0.2974  0.1447  0.0674  11.394  1.3050 3.7234  0.9109 7.670895       1.591474  
1 1 1 -12 29 10 o 15.215  1.5576 1.0667  0.1692  6.7155  1.3383  0.2492  0.1937  25.378  2.6367 5.0506  1.6592 20.32780       3.115295  
1 1 1 -12 29 11 o 19.831  2.9100 0.5114  0.1157  16.251  4.1422  0.0591  0.1190  36.456  5.6811 3.2058  1.2637 33.24982       5.819973  
1 1 1 -12 29 12 o 9.5954  1.4145 0.3634  0.0824  2.6427  0.8183  0.1080  0.0917  15.807  2.5884 3.3840  1.1415 12.42282       2.828944  
1 1 1 -12 29 13 o 8.4153  1.9165 0.4570  0.1528  1.7572  0.8922  0.1883  0.1844  12.270  3.4769 4.5609  1.6134 7.708794       3.832953  
1 1 1 -12 29 14 o 8.6704  1.4969 0.4624  0.0917  1.7491  0.6729  0.2594  0.1061  12.383  2.7847 4.9575  1.0995 7.425834       2.993870  
1 1 1 -12 29 15 o 9.2101  2.0433 0.4368  0.1140  2.6731  1.1243  0.1845  0.1268  14.181  3.8609 4.2395  1.3393 9.941324       4.086619  
1 1 1 -12 29 16 o 6.1016  1.5006 0.3389  0.1197  0.6077  0.4794  0.2494  0.1595  7.3582  2.6016 4.8451  1.4964 2.513050       3.001292  
1 1 1 -12 29 17 o 4.6955  1.3105 0.1628  0.1015  0.0757  0.4259  0.1901  0.1333  5.1358  2.2309 4.2551  1.3757 0.8806429      2.620953  
1 1 1 -12 30 1  o 31.146  2.1097 9.9886  0.9286  10.054  1.8246  9.9213  1.8911  31.268  2.9177 31.023  3.0479 0.2451515      4.219319  
1 1 1 -12 30 2  o 41.143  2.7651 17.790  1.6087  17.414  3.1753  18.176  3.2605  40.708  3.9001 41.578  3.9209 -0.8700981     5.530288  
1 1 1 -12 30 3  o 39.026  3.8737 16.787  2.1316  16.979  4.1112  16.581  4.4269  39.428  5.2136 38.625  5.7306 0.8023529      7.747356  
1 1 1 -12 30 4  o 16.892  1.9951 2.7388  0.4335  4.1924  1.2407  1.9582  0.6663  20.148  3.0790 13.635  2.5381 6.513082       3.990289  
1 1 1 -12 30 5  o 21.897  2.0468 4.9480  0.6317  4.4683  1.2590  5.4311  1.2677  20.800  3.0264 22.994  2.7566 -2.193903      4.093643  
1 1 1 -12 30 6  o 9.4783  1.7581 0.9447  0.2484  0.5651  0.4834  1.3459  0.5107  7.6859  2.6212 11.271  2.3436 -3.584851      3.516123  
1 1 1 -12 30 7  o 36.454  2.7459 14.246  1.4114  13.264  2.8528  15.208  2.7932  35.094  4.0645 37.814  3.6934 -2.719833      5.491890  
1 1 1 -12 30 8  o 15.864  1.4722 1.7560  0.1902  4.4536  1.1423  1.2173  0.2281  20.724  2.7559 11.004  1.0366 9.719991       2.944437  
1 1 1 -12 30 9  o 5.1147  1.1708 0.2403  0.0847  0.1519  0.3088  0.2737  0.1167  5.1199  2.0300 5.1095  1.1671 0.1041222E-01  2.341578  
1 1 1 -12 30 10 o 5.3062  1.2542 0.2096  0.0712  0.4716  0.3562  0.1441  0.0889  6.8587  2.2499 3.7537  1.1090 3.104982       2.508399  
1 1 1 -12 30 11 o 3.0149  1.1866 0.0000  0.0000  ?       ?       0.0531  0.1048  ?       ?      3.0149  1.1866 ?              ?         
1 1 1 -12 30 12 o 5.6587  1.2828 0.3030  0.1023  0.1883  0.3765  0.3458  0.1405  5.5942  2.2341 5.7233  1.2613 -0.1291037     2.565533  
1 1 1 -12 30 13 o 12.047  1.8528 0.3609  0.0990  5.2452  1.5027  0.0164  0.1060  21.334  3.5219 2.7604  1.1521 18.57319       3.705553  
1 1 1 -12 30 14 o 7.4050  1.9739 0.2195  0.0878  1.7749  1.0050  0.0707  0.0961  11.754  3.7757 3.0557  1.1530 8.698493       3.947842  
1 1 1 -12 30 15 o 7.6996  1.6128 0.3291  0.0823  1.6813  0.7068  0.1509  0.0931  11.597  3.0184 3.8025  1.1373 7.794246       3.225555  
1 1 1 -12 30 16 o 4.5067  1.2230 0.1627  0.0886  0.1511  0.3367  0.1668  0.1202  4.9961  2.0673 4.0174  1.3072 0.9786549      2.445964  
1 1 1 -12 31 1  o 6.7730  1.7714 0.3681  0.2218  0.3012  0.3975  0.4526  0.5018  6.2564  2.3479 7.2897  2.6531 -1.033323      3.542796  
1 1 1 -12 31 2  o 18.107  1.8713 3.3635  0.4786  3.5969  0.9952  3.1473  0.9219  18.709  2.6597 17.505  2.6332 1.203629       3.742682  
1 1 1 -12 31 3  o 52.272  6.1053 35.867  4.4039  33.418  8.7557  38.346  8.8604  49.626  9.1663 54.918  8.0670 -5.291561      12.21055  
1 1 1 -12 31 4  o 14.181  2.1068 2.0750  0.3617  1.9507  0.5414  2.3251  1.0896  13.845  1.9551 14.517  3.7326 -0.6719933     4.213623  
1 1 1 -12 31 5  o 27.479  3.1507 8.2091  1.2153  8.8262  2.6609  7.6904  2.2370  28.293  4.7024 26.665  4.1947 1.628584       6.301472  
1 1 1 -12 31 6  o 12.202  1.9585 1.6062  0.3763  2.7161  0.7212  0.3950  0.7870  16.298  2.2126 8.1060  3.2322 8.191848       3.916991  
1 1 1 -12 31 7  o 7.8939  2.0083 0.5295  0.2855  0.2818  0.5042  0.8529  0.6583  6.6165  2.6032 9.1714  3.0588 -2.554895      4.016574  
1 1 1 -12 31 8  o 16.785  2.3385 3.1323  0.5234  3.4975  0.9220  2.6528  1.2108  18.325  2.5157 15.245  3.9427 3.079858       4.676902  
1 1 1 -12 31 9  o 11.536  1.3995 0.6297  0.0940  3.1143  0.9133  0.3447  0.1047  17.217  2.6523 5.8545  0.8946 11.36283       2.799099  
1 1 1 -12 31 10 o 10.467  1.3760 0.6278  0.1072  2.4862  0.7671  0.3259  0.1246  15.359  2.4973 5.5751  1.1563 9.783516       2.752000  
1 1 1 -12 31 11 o 11.509  1.6970 0.6231  0.1054  3.4717  1.0833  0.3159  0.1168  17.526  3.2100 5.4916  1.1024 12.03427       3.394069  
1 1 1 -12 31 12 o 8.1465  1.3604 0.2604  0.0598  1.9472  0.6513  0.0899  0.0658  13.278  2.5434 3.0153  0.9662 10.26239       2.720712  
1 1 1 -12 31 13 o 8.4956  1.6510 0.3987  0.0862  1.8602  0.7767  0.2162  0.0970  12.473  3.1185 4.5177  1.0853 7.955785       3.301924  
1 1 1 -12 31 14 o 8.5529  1.4752 0.3965  0.0987  2.1866  0.7005  0.1029  0.1149  13.637  2.6635 3.4694  1.2689 10.16718       2.950312  
1 1 1 -12 31 15 o 5.3741  1.3112 0.2178  0.0749  0.6098  0.3912  0.1250  0.0926  7.2294  2.3581 3.5189  1.1473 3.710527       2.622418  
1 1 1 -12 31 16 o 9.3066  2.2057 1.2543  0.3480  1.3600  0.6172  1.1178  0.7979  9.9256  2.9178 8.6876  3.3086 1.237926       4.411416  
1 1 1 -12 32 1  o 15.288  1.9411 2.4419  0.4086  2.9530  0.8811  2.0000  0.7619  16.928  2.6024 13.648  2.8808 3.280332       3.882191  
1 1 1 -12 32 2  o 34.248  3.0935 12.790  1.4780  13.435  2.7669  12.051  3.1729  35.457  3.9017 33.039  4.8018 2.418671       6.187099  
1 1 1 -12 32 3  o 18.875  2.1834 3.8929  0.5421  4.8062  1.0180  2.8525  1.1597  21.648  2.3512 16.102  3.6799 5.546329       4.366852  
1 1 1 -12 32 4  f 30.612  2.9734 10.182  1.2798  10.729  2.7643  9.7105  2.3830  31.240  4.4243 29.983  3.9738 1.256973       5.946881  
1 1 1 -12 32 5  o 40.438  4.8779 20.773  2.6538  19.248  4.6597  22.791  6.1650  40.073  5.8139 40.803  7.8341 -0.7295036     9.755796  
1 1 1 -12 32 6  o 6.0618  1.6182 0.2672  0.1685  0.1667  0.2544  0.4644  0.4993  4.8611  1.8633 7.2626  2.6463 -2.401516      3.236424  
1 1 1 -12 32 7  o 20.629  2.5281 4.7274  0.7048  5.1608  1.3114  4.2238  1.5238  22.063  2.9720 19.195  4.0906 2.868553       5.056277  
1 1 1 -12 32 8  o 18.296  2.5658 3.7822  0.6402  4.0015  1.3005  3.5695  1.2611  18.860  3.5773 17.731  3.6792 1.128805       5.131672  
1 1 1 -12 32 9  o 20.604  2.7404 4.8603  0.7727  5.0124  1.6970  4.7332  1.4186  20.512  4.2769 20.695  3.4275 -0.1824703     5.480852  
1 1 1 -12 32 10 o 6.9583  0.9584 0.0000  0.0000  ?       ?       0.4889  0.1334  ?       ?      6.9583  0.9584 ?              ?         
1 1 1 -12 32 11 o 12.355  1.8401 0.9724  0.1517  3.3853  1.1491  0.6054  0.1748  16.988  3.5018 7.7226  1.1315 9.265184       3.680114  
1 1 1 -12 32 12 o 4.8006  1.1553 0.0000  0.0000  ?       ?       0.2446  0.1097  ?       ?      4.8006  1.1553 ?              ?         
1 1 1 -12 32 13 o 5.9081  1.5430 0.1582  0.0627  0.9950  0.6023  0.0610  0.0700  9.1074  2.9228 2.7087  0.9906 6.398733       3.086082  
1 1 1 -12 32 14 o 5.7461  1.5844 0.1775  0.0836  0.8832  0.6154  0.0667  0.0967  8.4842  2.9527 3.0081  1.1500 5.476045       3.168790  
1 1 1 -12 32 15 o 8.0786  2.3043 0.8303  0.4094  0.9334  0.7560  0.7085  0.8929  8.3257  3.2068 7.8316  3.3101 0.4941678      4.608670  
1 1 1 -12 33 1  f 20.192  2.0536 4.3208  0.5769  3.9915  1.2439  4.6055  1.0758  19.356  3.2134 21.029  2.5579 -1.673273      4.107127  
1 1 1 -12 33 2  o 14.921  2.1850 2.4436  0.4290  2.6200  0.7188  2.1823  1.0643  15.930  2.2563 13.912  3.7425 2.017185       4.370049  
1 1 1 -12 33 3  o 17.348  2.2832 3.2907  0.5008  3.3801  0.8125  3.1471  1.3050  18.090  2.2458 16.607  3.9760 1.483805       4.566371  
1 1 1 -12 33 4  o 35.034  4.2974 15.339  2.0835  16.683  4.3499  14.102  3.9988  36.787  5.9122 33.280  6.2382 3.507008       8.594739  
1 1 1 -12 33 5  o 5.1178  1.4820 0.0870  0.1720  0.2008  0.2941  -0.0733 0.4141  5.2532  2.0064 4.9824  2.1818 0.2708673      2.964091  
1 1 1 -12 33 6  o 23.497  3.5961 6.7571  1.1589  6.9211  2.2314  6.5799  2.4109  24.035  4.8119 22.960  5.3453 1.074492       7.192178  
1 1 1 -12 33 7  o 5.8790  1.6009 0.2536  0.1852  0.2598  0.3296  0.2456  0.4224  5.6943  2.1378 6.0638  2.3837 -0.3694167     3.201893  
1 1 1 -12 33 8  o 20.745  2.4825 4.8444  0.7134  5.1451  1.4673  4.5598  1.3885  21.537  3.4063 19.952  3.6123 1.585718       4.964993  
1 1 1 -12 33 9  o 5.9158  1.6785 0.2141  0.2027  0.2043  0.3295  0.2296  0.5270  5.4088  2.1100 6.4228  2.6111 -1.014054      3.357083  
1 1 1 -12 33 10 o 8.6839  2.0153 0.7771  0.2587  0.6273  0.3939  1.0639  0.7541  7.6203  2.3510 9.7475  3.2739 -2.127230      4.030556  
1 1 1 -12 33 11 o 10.571  1.9418 1.3167  0.3085  1.7432  0.5714  0.8162  0.6704  12.494  2.3725 8.6469  3.0746 3.847313       3.883523  
1 1 1 -12 33 12 o 8.2102  1.6768 0.5481  0.1102  1.2360  0.7214  0.4240  0.1301  9.9753  3.1983 6.4450  1.0090 3.530391       3.353679  
1 1 1 -12 33 13 o 8.6605  2.0976 0.5457  0.1148  1.8092  1.1889  0.4106  0.1271  10.992  4.0733 6.3286  1.0040 4.663774       4.195177  
1 1 1 -12 33 14 o 6.5030  1.8810 0.3590  0.2790  0.6210  0.5893  0.1236  0.5297  7.3105  2.8280 5.6956  2.4811 1.614882       3.762084  
1 1 1 -12 34 1  o 25.569  2.8877 7.4011  0.9847  7.3651  2.2718  7.4286  1.7380  24.920  4.7294 26.217  3.3146 -1.297419      5.775307  
1 1 1 -12 34 2  o 17.948  1.7131 3.3711  0.4329  3.6730  0.8569  3.0629  0.8747  18.806  2.2782 17.090  2.5591 1.715555       3.426287  
1 1 1 -12 34 3  o 26.519  2.4492 7.6864  0.9092  7.5882  1.9620  7.7711  1.6944  26.169  3.7487 26.868  3.1531 -0.6994820     4.898421  
1 1 1 -12 34 4  o 22.846  3.3434 6.1356  0.9518  5.8156  1.4775  6.7150  2.6752  23.176  3.1876 22.515  5.8780 0.6602516      6.686703  
1 1 1 -12 34 5  o 28.725  5.2635 12.640  2.1589  12.969  4.2160  12.295  4.4246  29.554  7.1911 27.896  7.6880 1.657911       10.52702  
1 1 1 -12 34 6  o 29.882  4.7670 12.921  1.9605  13.232  3.6769  12.565  4.1999  31.223  6.1059 28.541  7.3223 2.681801       9.534041  
1 1 1 -12 34 7  o 6.9146  1.6843 0.4123  0.2054  0.1247  0.3562  0.8041  0.4852  5.2360  2.1406 8.5933  2.6010 -3.357370      3.368593  
1 1 1 -12 34 8  o 7.8678  1.8545 0.6178  0.2412  0.3839  0.4232  0.9277  0.5607  6.5764  2.4316 9.1591  2.8008 -2.582730      3.709062  
1 1 1 -12 34 9  o 18.616  3.6933 4.9819  1.0100  5.4045  2.1179  4.5967  1.9307  19.294  5.3197 17.938  5.1249 1.356485       7.386699  
1 1 1 -12 34 10 o 13.542  3.9963 2.4170  1.1556  2.4170  1.1556  ?       ?       13.542  3.9963 ?       ?      ?              ?         
1 1 1 -12 34 11 o 13.942  2.8875 2.7403  0.6043  2.7507  1.0983  2.7276  1.3435  14.315  3.7798 13.569  4.3662 0.7455740      5.774981  
1 1 1 -12 34 12 o 16.183  4.7882 8.8232  1.8375  8.2580  3.4544  9.4655  3.9255  16.225  6.6555 16.140  6.8855 0.8491707E-01  9.576315  
1 1 1 -12 34 13 f 5.4153  1.5019 0.2382  0.1713  0.3451  0.2899  0.0841  0.4185  5.6919  2.0220 5.1387  2.2214 0.5532570      3.003848  
1 1 1 -12 35 1  o 13.938  2.2551 2.1901  0.4323  2.1201  0.7959  2.2733  0.9461  13.782  2.9723 14.095  3.3922 -0.3131075     4.510138  
1 1 1 -12 35 2  o 26.526  4.2553 9.5744  1.5597  9.7080  3.1629  9.4445  3.0770  26.652  6.0680 26.400  5.9674 0.2523346      8.510552  
1 1 1 -12 35 3  o 28.022  4.1329 10.529  1.5844  11.359  3.2584  9.7427  3.0839  29.220  5.7814 26.825  5.9076 2.394739       8.265805  
1 1 1 -12 35 4  o 12.967  1.9195 1.8834  0.3340  2.1305  0.5791  1.5467  0.7893  14.304  2.0242 11.630  3.2621 2.673766       3.839095  
1 1 1 -12 35 5  o 21.847  3.5217 6.1622  1.0588  7.1692  2.3236  5.3191  1.9453  23.401  5.1059 20.293  4.8517 3.108732       7.043415  
1 1 1 -12 35 6  o 11.452  2.2206 1.5112  0.3730  1.6864  0.6906  1.3055  0.8111  12.217  2.8717 10.687  3.3878 1.529979       4.441133  
1 1 1 -12 35 7  o 16.316  1.9859 2.9539  0.4356  2.8924  0.7709  3.0338  1.0013  16.440  2.3447 16.192  3.2058 0.2476501      3.971762  
1 1 1 -12 35 8  o 11.659  2.2423 1.6264  0.3831  1.8644  0.7594  1.3841  0.7734  12.570  3.0477 10.748  3.2900 1.822238       4.484663  
1 1 1 -12 35 9  o 14.519  2.8673 2.9081  0.6230  3.2155  1.0343  2.4422  1.5670  16.209  3.3049 12.828  4.6866 3.380486       5.734669  
1 1 1 -12 35 10 o 5.4212  1.5932 0.1703  0.1615  0.1250  0.2271  0.2820  0.5595  4.3720  1.7384 6.4703  2.6704 -2.098358      3.186400  
1 1 1 -12 35 11 f 8.6373  2.0143 0.9112  0.2828  0.8182  0.5163  1.0239  0.6256  8.2436  2.7088 9.0310  2.9818 -0.7874374     4.028534  
1 1 1 -12 35 12 o 13.768  3.5917 4.2198  0.9168  5.0874  2.0155  3.4959  1.6818  14.713  5.3209 12.823  4.8260 1.889868       7.183458  
1 1 1 -12 36 1  o 9.9159  2.1104 1.0995  0.3170  1.0496  0.5744  1.1609  0.7073  9.6890  2.8040 10.143  3.1548 -0.4537334     4.220838  
1 1 1 -12 36 2  o 11.745  2.4741 1.5848  0.4265  1.4508  0.7135  1.7839  1.0600  11.261  3.0802 12.229  3.8725 -0.9680548     4.948155  
1 1 1 -12 36 3  o 16.966  3.2232 3.6852  0.7906  3.8594  1.5730  3.5091  1.5895  17.441  4.4851 16.490  4.6304 0.9509068      6.446457  
1 1 1 -12 36 4  o 7.2939  1.8803 0.4869  0.2279  0.4759  0.3409  0.5091  0.6878  6.7660  2.2011 7.8219  3.0491 -1.055926      3.760519  
1 1 1 -12 36 5  o 15.333  2.5260 2.8228  0.5392  3.6652  1.1823  2.1164  0.9914  17.529  3.4963 13.136  3.6467 4.393317       5.051998  
1 1 1 -12 36 6  o 8.0319  1.9835 0.6792  0.2733  0.7172  0.4666  0.6256  0.6599  8.0551  2.5713 8.0087  3.0208 0.4640961E-01  3.967001  
1 1 1 -12 36 7  o 14.247  2.1200 2.4216  0.4193  2.9088  0.7988  1.8832  0.8827  16.225  2.4617 12.269  3.4523 3.955832       4.240097  
1 1 1 -12 36 8  o 14.212  3.7510 2.6832  1.0819  2.6832  1.0819  ?       ?       14.212  3.7510 ?       ?      ?              ?         
1 1 1 -12 36 9  o 8.7971  2.0979 0.8907  0.2961  0.5799  0.4845  1.3794  0.7617  7.2808  2.6111 10.313  3.2844 -3.032539      4.195858  
1 1 1 -12 36 10 o 8.2076  1.9045 0.8212  0.2562  0.8664  0.4805  0.7696  0.5487  8.4283  2.5961 7.9868  2.7872 0.4414830      3.808968  
1 1 1 -12 36 11 o 8.9992  2.2787 1.1262  0.3705  0.9925  0.7561  1.2547  0.7266  8.5542  3.2315 9.4441  3.2136 -0.8899231     4.557377  
1 1 1 -12 37 1  o 7.9282  1.9390 0.6467  0.2572  0.4600  0.4363  0.9147  0.6267  6.8605  2.4762 8.9960  2.9845 -2.135435      3.877980  
1 1 1 -12 37 2  o 7.5958  1.9453 0.5797  0.2652  0.5725  0.4665  0.5892  0.6145  7.4063  2.5714 7.7853  2.9196 -0.3789749     3.890517  
1 1 1 -12 37 3  o 10.884  1.7735 1.3147  0.2606  1.6194  0.6285  1.0989  0.4453  11.863  2.7075 9.9060  2.2915 1.956742       3.547068  
1 1 1 -12 37 4  o 8.3383  1.7634 0.7653  0.2204  0.5761  0.3831  1.0216  0.5189  7.2691  2.3306 9.4075  2.6471 -2.138422      3.526866  
1 1 1 -12 37 5  o 17.032  3.3607 4.2967  0.8564  5.5121  1.8231  3.2200  1.6149  19.531  4.7142 14.534  4.7909 4.996129       6.721375  
1 1 1 -12 37 6  o 12.952  3.0574 0.0000  0.0000  ?       ?       2.0545  0.7802  ?       ?      12.952  3.0574 ?              ?         
1 1 1 -12 37 7  o 8.9453  1.7879 0.9256  0.2240  1.0186  0.5996  0.8702  0.3576  9.1340  2.9146 8.7566  2.0717 0.3773994      3.575862  
1 1 1 -12 37 8  o 6.2699  1.6178 0.3984  0.1862  0.4809  0.3989  0.3261  0.3494  6.6812  2.3720 5.8585  2.2007 0.8227072      3.235605  
1 1 1 -12 37 9  o 5.8124  1.5606 0.3169  0.1819  0.4381  0.3401  0.1776  0.3909  6.2835  2.1942 5.3414  2.2198 0.9420614      3.121208  
1 1 1 -12 37 10 o 12.216  3.5443 3.7894  0.9831  3.3183  1.9368  4.2751  1.9965  11.532  4.8747 12.899  5.1466 -1.366697      7.088701  
1 1 1 -12 38 1  o 5.0201  1.4882 0.0743  0.1820  0.2039  0.3319  -0.0831 0.4029  5.3110  2.1049 4.7292  2.1045 0.5817642      2.976470  
1 1 1 -12 38 2  o 14.131  3.1174 2.9534  0.7053  3.7206  1.4678  2.2439  1.3576  15.939  4.4413 12.322  4.3758 3.617716       6.234781  
1 1 1 -12 38 3  o 10.815  1.8267 1.3744  0.2732  1.3465  0.4983  1.4082  0.6049  10.811  2.3694 10.818  2.7809 -0.6529808E-02 3.653406  
1 1 1 -12 38 4  o 14.767  3.7896 4.0872  1.0179  3.8033  1.8928  4.4175  2.2023  14.557  5.1672 14.976  5.5449 -0.4186525     7.579286  
1 1 1 -12 38 5  o 6.4648  1.5209 0.4518  0.1598  0.4019  0.2816  0.5173  0.3695  6.0956  2.0005 6.8340  2.2916 -0.7384009     3.041892  
1 1 1 -12 38 6  o 8.4585  1.6447 0.8367  0.2101  1.1346  0.4322  0.5549  0.4089  9.8854  2.2380 7.0316  2.4106 2.853781       3.289326  
1 1 1 -12 38 7  o 6.1847  1.4891 0.4221  0.1559  0.4698  0.3273  0.3787  0.2975  6.4497  2.1569 5.9198  2.0536 0.5298901      2.978201  
1 1 1 -12 38 8  o 9.2372  2.1227 1.1465  0.3169  1.1912  0.5221  1.0776  0.8062  9.6766  2.6294 8.7978  3.3331 0.8787804      4.245350  
1 1 1 -12 38 9  o 7.6659  1.8637 0.7551  0.2568  0.9375  0.4488  0.5111  0.6003  8.5242  2.4826 6.8075  2.7805 1.716671       3.727472  
1 1 1 -12 39 1  o 10.701  1.6387 1.3588  0.2325  1.5120  0.3866  1.1277  0.5831  11.902  1.6242 9.5013  2.8465 2.400280       3.277335  
1 1 1 -12 39 2  o 11.667  2.9608 2.1148  0.6105  2.5083  1.4215  1.8185  1.0701  12.242  4.4645 11.093  3.8903 1.149464       5.921679  
1 1 1 -12 39 3  o 11.718  3.1311 2.3260  0.7037  2.1306  1.2618  2.5723  1.5910  11.507  4.2054 11.930  4.6400 -0.4227629     6.262180  
1 1 1 -12 39 4  o 13.520  3.4525 3.6290  0.8520  3.5934  1.8249  3.6602  1.5982  13.072  4.9963 13.967  4.7661 -0.8950768     6.904974  
1 1 1 -12 39 5  o 11.895  3.2350 2.8059  0.7686  2.8853  1.5623  2.7289  1.5129  11.996  4.6120 11.794  4.5375 0.2023287      6.469907  
1 1 1 -12 39 6  o 11.484  2.5824 1.9598  0.4439  2.5538  1.2048  1.6133  0.7028  12.131  4.1381 10.836  3.0906 1.295101       5.164870  
1 1 1 -12 39 7  o 10.774  2.1340 1.6310  0.3435  1.9872  0.7074  1.2946  0.6679  12.052  2.9538 9.4957  3.0808 2.556107       4.268034  
1 1 1 -12 40 1  o 9.8367  2.1788 1.3209  0.3422  1.7860  0.7487  0.9293  0.6303  11.307  3.1788 8.3667  2.9806 2.939862       4.357628  
1 1 1 -12 40 2  o 8.9609  1.9059 1.0436  0.2722  1.3204  0.5257  0.7464  0.5643  10.216  2.5727 7.7056  2.8128 2.510749       3.811876  
1 1 1 -12 40 3  o 6.4159  1.5616 0.4705  0.1745  0.5827  0.3432  0.3544  0.3551  6.9746  2.2030 5.8572  2.2140 1.117425       3.123271  
1 1 1 -12 40 4  o 8.3503  2.0156 0.9354  0.2793  0.8501  0.4776  1.0556  0.6724  8.0816  2.6035 8.6189  3.0778 -0.5373039     4.031229  
1 1 1 -11 0  1  o 96.030  3.8598 91.122  4.8138  103.541 12.928  83.755  7.6695  100.920 6.4595 91.139  4.2271 0.000000       0.000000  
1 1 1 -11 0  2  o 58.528  3.4378 34.349  2.7560  42.778  6.4682  28.091  4.8020  64.730  5.0571 52.327  4.6584 0.000000       0.000000  
1 1 1 -11 0  3  o 27.816  2.1930 8.0363  0.8431  7.7929  1.7086  8.2734  1.6643  27.352  3.1973 28.280  3.0024 0.000000       0.000000  
1 1 1 -11 0  4  o 182.370 3.2583 336.205 8.2779  359.748 15.541  309.372 17.712  189.342 4.1083 175.398 5.0584 0.000000       0.000000  
1 1 1 -11 0  5  o 20.940  2.5266 4.9058  0.6348  6.3193  1.2534  3.4554  1.2861  24.731  2.5846 17.150  4.3422 0.000000       0.000000  
1 1 1 -11 0  6  o 13.307  2.8153 2.1878  0.4601  2.1661  0.8908  2.2110  0.9517  13.304  3.8618 13.309  4.0975 0.000000       0.000000  
1 1 1 -11 0  7  o 111.731 3.1441 125.210 4.7726  130.343 11.441  121.535 8.1886  113.555 5.0591 109.907 3.7347 0.000000       0.000000  
1 1 1 -11 0  8  o 89.981  3.3635 85.430  3.0310  74.748  10.718  89.642  4.2261  85.410  6.3440 94.551  2.2376 0.000000       0.000000  
1 1 1 -11 0  9  o 46.724  1.8298 22.051  1.1948  22.253  2.5478  21.873  2.2500  46.898  2.7357 46.550  2.4307 0.000000       0.000000  
1 1 1 -11 0  10 o 6.7696  2.5639 0.5809  0.3417  1.0720  0.7935  0.2096  0.6000  8.5092  4.0791 5.0301  3.1074 0.000000       0.000000  
1 1 1 -11 0  11 f 10.749  2.6581 1.4576  0.3652  2.1736  0.9018  0.9704  0.6137  13.292  3.9084 8.2066  3.6036 0.000000       0.000000  
1 1 1 -11 0  12 o 84.406  2.7932 72.050  3.3148  76.472  6.6739  67.686  6.5859  87.019  3.8510 81.792  4.0471 0.000000       0.000000  
1 1 1 -11 0  13 o 19.647  3.5899 4.6485  0.8589  3.9056  1.8393  5.2993  1.6113  17.281  5.9310 22.012  4.0464 0.000000       0.000000  
1 1 1 -11 0  14 o 10.900  2.6979 1.4023  0.5397  -0.1977 1.0672  3.0393  1.0919  5.6213  3.7342 16.179  3.8948 0.000000       0.000000  
1 1 1 -11 0  15 o 58.551  2.3649 34.722  1.9399  35.773  4.0799  33.769  3.6984  59.375  3.4602 57.728  3.2244 0.000000       0.000000  
1 1 1 -11 0  16 o 47.829  1.9224 23.291  1.2113  22.596  3.0066  23.761  2.0286  47.098  3.2225 48.561  2.0971 0.000000       0.000000  
1 1 1 -11 0  17 o 5.5054  2.3453 0.0835  0.3758  0.6357  0.6412  -0.6983 0.9080  6.6116  3.5555 4.3992  3.0593 0.000000       0.000000  
1 1 1 -11 0  18 o 71.822  5.1540 55.868  5.1149  57.441  10.880  54.473  9.6532  72.513  7.6535 71.132  6.9050 0.000000       0.000000  
1 1 1 -11 0  19 o 65.440  3.9529 44.352  5.1345  44.352  5.1345  44.352  5.1345  65.440  3.9529 65.440  3.9529 0.000000       0.000000  
1 1 1 -11 0  20 o 10.690  4.5305 1.6771  0.9753  1.6771  0.9753  1.6771  0.9753  10.690  4.5305 10.690  4.5305 0.000000       0.000000  
1 1 1 -11 0  21 o 8.8235  3.3879 1.0866  0.5627  1.0866  0.5627  1.0866  0.5627  8.8235  3.3879 8.8235  3.3879 0.000000       0.000000  
1 1 1 -11 0  22 o 15.489  1.9017 2.5454  0.5745  2.5454  0.5745  2.5454  0.5745  15.489  1.9017 15.489  1.9017 0.000000       0.000000  
1 1 1 -11 0  23 o 13.300  2.7423 2.0545  0.6444  2.0545  0.6444  2.0545  0.6444  13.300  2.7423 13.300  2.7423 0.000000       0.000000  
1 1 1 -11 0  24 o 5.1491  2.7866 0.4262  0.3959  0.4262  0.3959  0.4262  0.3959  5.1491  2.7866 5.1491  2.7866 0.000000       0.000000  
1 1 1 -11 0  25 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -11 1  1  f 170.215 2.7058 288.555 6.1470  301.377 15.495  280.123 10.189  173.229 4.4723 167.201 3.0470 6.027374       5.411625  
1 1 1 -11 1  2  o 107.816 2.3954 116.658 3.5621  115.625 8.1528  117.460 6.3262  107.356 3.7971 108.276 2.9213 -0.9192963     4.790833  
1 1 1 -11 1  3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -11 1  4  f 120.531 2.3301 147.240 3.8860  131.130 8.4522  160.951 7.1932  114.321 3.6967 126.742 2.8377 -12.42052      4.660299  
1 1 1 -11 1  5  o 157.438 2.5605 248.329 5.6903  258.821 11.922  238.748 10.887  160.602 3.7115 154.274 3.5283 6.327911       5.120957  
1 1 1 -11 1  6  o 118.947 1.5417 141.837 2.5842  138.367 5.3828  145.042 4.9703  117.537 2.2898 120.356 2.0648 -2.819626      3.083322  
1 1 1 -11 1  7  o 65.318  2.3535 42.871  2.1718  43.908  4.2744  41.800  4.4149  66.130  3.2318 64.506  3.4221 1.623344       4.706937  
1 1 1 -11 1  8  o 102.808 3.2172 106.697 4.6691  115.224 9.4198  98.316  9.2581  106.912 4.4054 98.704  4.6898 8.207520       6.434451  
1 1 1 -11 1  9  o 105.432 2.6177 112.149 3.8851  103.639 7.9511  120.281 7.5975  101.472 3.9179 109.392 3.4726 -7.919907      5.235366  
1 1 1 -11 1  10 o 41.053  1.5121 16.895  0.8747  16.934  1.8417  16.859  1.6658  41.093  2.2409 41.013  2.0308 0.8022690E-01  3.024217  
1 1 1 -11 1  11 o 43.760  1.2485 19.131  0.7577  19.627  1.7243  18.743  1.3516  44.256  1.9481 43.264  1.5620 0.9923820      2.496951  
1 1 1 -11 1  12 o 14.619  1.5075 2.1498  0.3101  1.8993  0.6202  2.4002  0.6201  13.762  2.2532 15.476  2.0034 -1.713462      3.015052  
1 1 1 -11 1  13 o 47.353  1.5002 22.200  0.9839  20.164  1.7179  24.930  2.3030  44.856  1.9149 49.851  2.3098 -4.995289      3.000364  
1 1 1 -11 1  14 o 66.291  2.0197 44.193  1.8719  43.812  4.0887  44.515  3.4525  65.998  3.0976 66.583  2.5926 -0.5849533     4.039392  
1 1 1 -11 1  15 o 60.122  1.4991 36.287  1.2739  35.178  2.5609  37.384  2.5349  59.204  2.1628 61.040  2.0764 -1.836555      2.998242  
1 1 1 -11 1  16 o 42.644  1.6784 18.325  1.0087  16.783  2.0342  19.841  2.0011  40.850  2.4898 44.438  2.2515 -3.588196      3.356862  
1 1 1 -11 1  17 o 128.837 3.5854 171.848 6.5260  184.019 13.377  160.255 12.742  133.337 5.0163 124.338 5.1241 8.998474       7.170737  
1 1 1 -11 1  18 o 65.591  1.9518 43.755  1.8065  44.942  3.5183  42.501  3.7128  66.549  2.6434 64.632  2.8722 1.917068       3.903506  
1 1 1 -11 1  19 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -11 1  20 f 16.387  2.2122 2.7205  0.4856  1.9524  0.7960  3.9221  1.2455  13.436  3.0340 19.338  3.2204 -5.902072      4.424483  
1 1 1 -11 1  21 o 17.147  1.4027 3.0258  0.3376  3.5336  0.6905  2.5400  0.6605  18.585  1.8575 15.708  2.1024 2.877632       2.805428  
1 1 1 -11 1  22 o 30.471  1.5228 9.7181  0.6518  10.123  1.2441  9.2728  1.3690  31.232  1.9918 29.710  2.3040 1.522007       3.045584  
1 1 1 -11 1  23 o 26.140  2.1644 7.5078  0.7375  9.2884  2.0134  6.4787  1.1637  27.852  3.6145 24.428  2.3820 3.424227       4.328812  
1 1 1 -11 1  24 o 13.571  1.6661 1.8504  0.2737  3.2403  0.8997  1.2427  0.3934  16.589  2.7118 10.553  1.9363 6.036185       3.332126  
1 1 1 -11 1  25 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -11 2  1  o 177.426 2.8511 311.333 6.6542  337.203 17.457  295.397 10.753  183.168 4.7653 171.684 3.1317 11.48460       5.702202  
1 1 1 -11 2  2  o 89.584  2.5796 80.678  3.1118  79.493  7.5514  81.509  5.2930  88.975  4.2435 90.193  2.9342 -1.218277      5.159199  
1 1 1 -11 2  3  o 59.697  2.4049 35.797  2.0220  34.494  4.2078  37.002  3.8923  58.640  3.5879 60.754  3.2033 -2.114182      4.809783  
1 1 1 -11 2  4  o 25.806  1.5911 6.6617  0.5775  6.7643  1.2345  6.5714  1.0853  25.990  2.3749 25.621  2.1180 0.3696079      3.182165  
1 1 1 -11 2  5  o 41.072  1.8758 16.904  1.0097  16.877  2.6008  16.921  1.6504  41.029  3.1695 41.114  2.0071 -0.8479691E-01 3.751538  
1 1 1 -11 2  6  o 92.241  3.0227 86.374  3.2024  83.336  9.9885  87.807  4.7136  90.867  5.4962 93.614  2.5176 -2.747231      6.045366  
1 1 1 -11 2  7  o 70.973  3.5224 50.705  3.3851  51.807  8.2024  49.931  5.7637  71.515  5.7347 70.430  4.0918 1.085274       7.044825  
1 1 1 -11 2  8  o 51.596  1.6136 26.673  1.1772  27.300  2.3908  26.065  2.3190  52.193  2.2904 51.000  2.2736 1.193390       3.227215  
1 1 1 -11 2  9  o 65.087  1.7822 42.337  1.6326  45.068  3.5174  39.970  3.0468  67.033  2.6237 63.142  2.4127 3.890343       3.564330  
1 1 1 -11 2  10 o 65.658  1.7093 43.054  1.5747  40.597  2.8915  45.991  3.4578  63.624  2.2724 67.693  2.5540 -4.069477      3.418590  
1 1 1 -11 2  11 o 84.603  1.9996 71.881  2.3914  72.486  4.8810  71.299  4.6883  84.946  2.8730 84.259  2.7820 0.6870804      3.999234  
1 1 1 -11 2  12 o 32.816  1.5200 10.764  0.7035  11.734  1.4905  9.8968  1.3325  34.211  2.1785 31.421  2.1204 2.790052       3.040001  
1 1 1 -11 2  13 o 113.612 2.5646 130.077 4.1185  131.111 8.4109  129.085 8.0700  114.039 3.6877 113.185 3.5650 0.8546829      5.129176  
1 1 1 -11 2  14 o 64.508  2.5073 41.922  2.2866  42.703  4.6680  41.172  4.4821  65.092  3.5857 63.925  3.5057 1.166332       5.014698  
1 1 1 -11 2  15 o 8.8228  2.1619 0.7019  0.3298  0.7627  0.6268  0.6345  0.6960  8.9575  2.9848 8.6882  3.1282 0.2692337      4.323735  
1 1 1 -11 2  16 o 42.658  1.3047 17.965  0.7467  16.753  1.2335  19.825  1.8919  40.886  1.5085 44.430  2.1291 -3.544178      2.609339  
1 1 1 -11 2  17 o 57.755  1.6033 33.684  1.2969  34.767  2.4304  32.444  2.7810  58.788  2.0670 56.722  2.4514 2.066666       3.206565  
1 1 1 -11 2  18 o 27.899  1.5511 7.0070  0.5505  4.4383  0.8192  12.271  1.6787  20.983  1.9521 34.815  2.4109 -13.83266      3.102119  
1 1 1 -11 2  19 o 28.279  1.3864 8.3199  0.5303  6.5186  1.1592  9.8388  0.9775  25.316  2.2895 31.242  1.5643 -5.926207      2.772873  
1 1 1 -11 2  20 f 39.093  1.9006 15.565  1.0159  17.453  2.4652  14.242  1.7279  40.914  3.0126 37.272  2.3179 3.642250       3.801122  
1 1 1 -11 2  21 o 13.581  1.2680 1.8763  0.2426  2.0581  0.5207  1.7177  0.4541  14.187  1.8352 12.974  1.7503 1.213456       2.536009  
1 1 1 -11 2  22 o 48.233  2.7750 26.576  1.8714  28.454  4.1587  25.040  3.4027  49.290  4.2186 47.176  3.6064 2.114300       5.549964  
1 1 1 -11 2  23 f 22.702  1.3606 5.3763  0.4292  6.1298  0.9945  4.8043  0.7551  23.986  2.0731 21.418  1.7627 2.568214       2.721182  
1 1 1 -11 2  24 o 11.137  1.7557 0.0000  0.0000  ?       ?       1.3332  0.3911  ?       ?      11.137  1.7557 ?              ?         
1 1 1 -11 2  25 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -11 3  1  o 89.959  1.7799 80.883  2.2555  84.171  4.8090  77.979  4.2478  91.671  2.6229 88.246  2.4068 3.425163       3.559838  
1 1 1 -11 3  2  o 101.717 2.7682 103.651 3.7475  104.793 9.4025  102.895 6.2308  102.112 4.6040 101.323 3.0747 0.7883453      5.536342  
1 1 1 -11 3  3  o 155.603 2.3179 242.342 5.0832  251.403 10.787  234.268 9.6132  158.333 3.4065 152.874 3.1442 5.458939       4.635754  
1 1 1 -11 3  4  f 232.488 2.8461 538.841 8.6935  560.033 22.571  525.564 14.139  235.991 4.7821 228.985 3.0874 7.006119       5.692177  
1 1 1 -11 3  5  o 210.436 2.7396 437.642 7.5047  474.519 20.082  415.638 11.983  217.230 4.6223 203.642 2.9420 13.58768       5.479178  
1 1 1 -11 3  6  o 38.208  1.3785 14.570  0.7427  16.157  1.5746  13.153  1.4056  40.171  1.9599 36.246  1.9391 3.925770       2.757008  
1 1 1 -11 3  7  o 107.885 2.1709 116.368 3.1453  119.370 7.7795  114.331 5.2801  108.977 3.5693 106.794 2.4721 2.182968       4.341839  
1 1 1 -11 3  8  o 27.613  1.3485 7.7445  0.5109  6.8060  1.1340  8.5140  0.9297  26.063  2.1756 29.163  1.5940 -3.100540      2.696992  
1 1 1 -11 3  9  o 73.664  2.5574 54.391  2.6067  56.190  5.9864  53.004  4.6171  74.690  4.0075 72.639  3.1781 2.051773       5.114746  
1 1 1 -11 3  10 o 100.656 2.7577 105.729 3.4420  89.858  9.1931  115.228 5.5019  94.166  4.8814 107.146 2.5675 -12.98031      5.515400  
1 1 1 -11 3  11 o 94.249  2.4260 89.322  3.2154  88.029  6.0332  90.797  6.8844  93.555  3.2244 94.943  3.6255 -1.387611      4.851936  
1 1 1 -11 3  12 o 6.2878  1.8140 0.0797  0.2657  0.3459  0.5090  -0.2109 0.5558  6.9892  2.6482 5.5863  2.4799 1.402919       3.628073  
1 1 1 -11 3  13 o 79.901  1.8592 64.128  2.1000  66.115  4.1932  62.136  4.2068  81.146  2.5837 78.655  2.6742 2.491135       3.718466  
1 1 1 -11 3  14 o 55.362  1.4171 30.674  1.1078  28.813  2.1250  32.701  2.3144  53.612  1.9818 57.112  2.0262 -3.500408      2.834248  
1 1 1 -11 3  15 o 45.290  1.4435 20.563  0.9200  20.301  1.7332  20.860  1.9608  44.990  1.9262 45.590  2.1505 -0.5995789     2.887003  
1 1 1 -11 3  16 o 81.266  1.9492 66.685  2.2003  67.945  3.9951  65.140  4.8977  82.189  2.4304 80.342  3.0480 1.847725       3.898363  
1 1 1 -11 3  17 o 64.001  2.1278 41.468  1.9065  41.685  4.1579  41.284  3.5208  64.090  3.2438 63.912  2.7544 0.1781120      4.255503  
1 1 1 -11 3  18 o 112.436 4.6790 135.562 7.0909  155.565 17.836  122.362 11.770  117.673 7.5786 107.199 5.4899 10.47385       9.358094  
1 1 1 -11 3  19 o 17.307  1.8606 3.0879  0.3996  3.1923  1.0799  3.0266  0.6342  17.314  3.2386 17.301  1.8329 0.1228333E-01  3.721284  
1 1 1 -11 3  20 o 11.877  1.9788 1.4807  0.2570  1.4035  0.9596  1.5089  0.3510  11.528  3.6880 12.225  1.4356 -0.6969576     3.957565  
1 1 1 -11 3  21 o 7.0336  1.7402 0.4363  0.2176  0.5948  0.3540  0.1835  0.5645  7.5183  2.2095 6.5489  2.6891 0.9694033      3.480413  
1 1 1 -11 3  22 o 31.880  2.2229 11.259  0.9374  10.421  2.2718  11.848  1.5958  30.258  3.7540 33.502  2.3816 -3.244678      4.445765  
1 1 1 -11 3  23 o 29.159  2.9586 10.744  1.0409  10.336  2.7338  10.994  1.6810  26.844  5.2802 31.473  2.6706 -4.629622      5.917170  
1 1 1 -11 3  24 o 6.4195  2.1567 0.0000  0.0000  ?       ?       0.4499  0.3273  ?       ?      6.4195  2.1567 ?              ?         
1 1 1 -11 3  25 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -11 4  1  o 90.631  2.0630 82.428  2.1983  81.961  6.7124  82.656  3.2688  90.383  3.7133 90.880  1.7984 -0.4972305     4.125930  
1 1 1 -11 4  2  o 84.748  1.8294 70.651  2.0535  78.180  5.3500  65.961  3.3327  88.321  3.0287 81.175  2.0528 7.145996       3.658861  
1 1 1 -11 4  3  o 203.841 2.2091 416.418 6.3642  412.404 12.438  420.624 13.033  202.844 3.0659 204.837 3.1812 -1.993469      4.418143  
1 1 1 -11 4  4  f 166.167 2.3688 277.047 5.5564  271.644 11.430  282.159 10.813  164.572 3.4726 167.761 3.2227 -3.189209      4.737562  
1 1 1 -11 4  5  o 152.000 2.2360 231.245 4.7798  238.568 10.276  224.877 8.9365  154.223 3.3315 149.777 2.9833 4.445709       4.472006  
1 1 1 -11 4  6  o 96.997  2.8168 93.945  3.5951  97.581  9.3032  91.655  5.8594  98.410  4.7268 95.584  3.0650 2.825554       5.633554  
1 1 1 -11 4  7  o 148.526 2.2175 221.490 4.6269  221.574 9.9122  221.415 8.6775  148.513 3.3372 148.539 2.9209 -0.2612305E-01 4.434915  
1 1 1 -11 4  8  o 140.161 2.7600 197.510 5.3272  198.822 12.307  196.508 9.3931  140.459 4.3811 139.862 3.3580 0.5967712      5.519927  
1 1 1 -11 4  9  o 135.724 2.4142 186.017 4.5147  179.100 10.256  191.456 8.0647  133.360 3.8454 138.088 2.9201 -4.727783      4.828451  
1 1 1 -11 4  10 o 42.505  1.3078 17.971  0.7547  18.890  1.8351  17.329  1.2818  43.409  2.1137 41.601  1.5406 1.808395       2.615562  
1 1 1 -11 4  11 o 66.003  4.1034 42.666  2.7423  48.292  10.490  40.675  3.7129  68.379  7.6705 63.626  2.9178 4.752888       8.206738  
1 1 1 -11 4  12 o 44.449  1.6431 19.721  1.0277  21.536  2.2259  18.165  1.9091  46.335  2.4020 42.563  2.2427 3.772099       3.286197  
1 1 1 -11 4  13 o 25.402  1.5935 6.4516  0.5708  5.8891  1.0783  7.0841  1.2127  24.231  2.2250 26.574  2.2817 -2.342928      3.187005  
1 1 1 -11 4  14 o 14.951  1.5757 2.1477  0.3190  1.6771  0.5213  2.8901  0.8222  12.933  2.0153 16.968  2.4228 -4.034856      3.151364  
1 1 1 -11 4  15 o 89.771  2.2012 81.271  2.7537  80.599  6.0920  81.825  5.0251  89.363  3.4086 90.178  2.7862 -0.8150558     4.402425  
1 1 1 -11 4  16 o 31.716  1.4152 10.100  0.6347  9.9262  1.2638  10.276  1.2752  31.440  2.0098 31.991  1.9931 -0.5507126     2.830493  
1 1 1 -11 4  17 o 32.650  1.4408 10.717  0.6645  11.559  1.3659  9.9200  1.2939  33.899  2.0146 31.401  2.0604 2.498724       2.881634  
1 1 1 -11 4  18 o 78.729  3.6269 65.162  3.9184  68.437  9.2236  62.743  6.8125  79.865  5.7745 77.592  4.3900 2.273521       7.253725  
1 1 1 -11 4  19 o 21.848  1.2409 4.7369  0.3718  6.8165  0.8657  3.1716  0.6516  25.988  1.6656 17.709  1.8399 8.278950       2.481797  
1 1 1 -11 4  20 o 41.028  1.5932 16.118  0.8086  21.292  2.4822  13.619  1.1992  45.375  2.7352 36.681  1.6347 8.694740       3.186481  
1 1 1 -11 4  21 f 20.309  1.6739 4.4129  0.4284  3.7590  1.1074  4.8254  0.6986  18.842  2.9386 21.777  1.6040 -2.935213      3.347868  
1 1 1 -11 4  22 o 38.354  3.2128 18.016  1.5256  15.751  3.9304  19.452  2.4935  34.421  5.7093 42.286  2.9483 -7.865131      6.425641  
1 1 1 -11 4  23 o 17.750  1.9314 3.5900  0.3972  3.3749  1.1295  3.7067  0.6126  16.634  3.5050 18.866  1.6237 -2.231787      3.862836  
1 1 1 -11 4  24 o 7.3634  2.7353 0.0000  0.0000  ?       ?       0.5915  0.5368  ?       ?      7.3634  2.7353 ?              ?         
1 1 1 -11 5  1  o 181.954 1.8734 331.616 4.8202  334.707 9.7451  328.591 9.5381  182.791 2.6656 181.117 2.6331 1.673798       3.746860  
1 1 1 -11 5  2  o 58.757  1.9003 34.501  1.5756  37.258  3.3210  32.011  2.9980  60.984  2.7228 56.530  2.6517 4.454460       3.800658  
1 1 1 -11 5  3  o 132.778 2.1232 176.784 3.9829  172.330 8.0943  181.100 7.8414  131.122 3.0866 134.434 2.9164 -3.311707      4.246476  
1 1 1 -11 5  4  o 107.362 1.8077 115.432 2.7442  118.191 5.5727  112.755 5.4066  108.625 2.5651 106.099 2.5479 2.526367       3.615453  
1 1 1 -11 5  5  o 117.763 1.8146 138.954 3.0193  138.683 6.1888  139.213 5.8954  117.645 2.6303 117.881 2.5006 -0.2357483     3.629246  
1 1 1 -11 5  6  o 138.480 2.4239 193.454 4.5999  198.779 8.1179  186.492 10.614  140.776 2.8833 136.185 3.8971 4.590744       4.847728  
1 1 1 -11 5  7  o 99.702  3.1389 100.912 4.1031  97.088  10.418  103.397 6.7690  97.955  5.3180 101.449 3.3362 -3.493492      6.277833  
1 1 1 -11 5  8  f 127.923 2.2010 164.074 3.8716  162.769 6.7968  165.801 8.9956  127.399 2.6675 128.447 3.5017 -1.048462      4.401982  
1 1 1 -11 5  9  o 23.862  1.4266 5.8551  0.4631  4.5378  0.9932  7.0059  0.8677  21.273  2.3345 26.451  1.6403 -5.177824      2.853148  
1 1 1 -11 5  10 o 61.161  1.6366 37.516  1.4127  37.480  2.7243  37.555  2.9342  61.137  2.2280 61.185  2.3978 -0.4719925E-01 3.273147  
1 1 1 -11 5  11 o 88.221  2.8200 78.477  3.4616  78.996  7.7388  78.057  6.2631  88.404  4.3769 88.037  3.5571 0.3671036      5.640059  
1 1 1 -11 5  12 o 111.249 2.7981 122.994 3.4495  129.409 11.585  120.274 4.9120  112.975 5.1272 109.524 2.2424 3.450752       5.596164  
1 1 1 -11 5  13 o 33.419  2.0289 11.129  0.8754  11.619  2.3493  10.838  1.3954  33.962  3.4587 32.875  2.1222 1.086708       4.057878  
1 1 1 -11 5  14 o 46.857  1.7664 21.719  1.0960  23.642  2.8424  20.512  1.7838  48.483  2.9313 45.232  1.9718 3.251663       3.532811  
1 1 1 -11 5  15 o 86.762  3.0259 76.945  3.1621  74.576  9.2220  78.181  4.8121  85.366  5.4015 88.157  2.7293 -2.791473      6.051840  
1 1 1 -11 5  16 f 109.917 3.5829 124.201 5.5685  127.741 11.256  120.734 11.021  111.478 5.0483 108.356 5.0855 3.122276       7.165759  
1 1 1 -11 5  17 o 21.963  1.4179 4.8303  0.4383  5.2788  0.9475  4.4442  0.8155  22.903  2.0686 21.023  1.9397 1.880295       2.835719  
1 1 1 -11 5  18 o 21.607  1.7157 4.7037  0.5133  4.9581  1.1828  4.5086  0.9068  22.090  2.6773 21.125  2.1463 0.9650841      3.431386  
1 1 1 -11 5  19 o 13.639  2.1632 1.7955  0.3592  2.8093  1.1226  1.3185  0.5282  16.118  3.5767 11.159  2.4339 4.958875       4.326313  
1 1 1 -11 5  20 o 49.256  1.8868 24.553  1.1755  26.927  3.3002  23.240  1.8260  50.696  3.2549 47.817  1.9093 2.879322       3.773556  
1 1 1 -11 5  21 o 15.230  1.5164 2.2197  0.2926  3.1293  0.8763  1.7636  0.4393  17.308  2.5316 13.153  1.6701 4.154761       3.032866  
1 1 1 -11 5  22 o 19.654  1.5002 4.0233  0.3896  4.1534  0.9918  3.9390  0.6418  19.735  2.5128 19.572  1.6395 0.1630116      3.000350  
1 1 1 -11 5  23 o 13.820  2.0452 2.1911  0.3722  2.4443  0.9222  2.0198  0.6240  14.203  3.3054 13.437  2.4094 0.7663374      4.090375  
1 1 1 -11 5  24 o 11.529  2.1368 0.0000  0.0000  ?       ?       1.5169  0.4742  ?       ?      11.529  2.1368 ?              ?         
1 1 1 -11 6  1  o 119.452 1.6639 142.513 2.7627  146.292 6.2401  139.510 4.9575  120.853 2.5817 118.051 2.0997 2.802406       3.327763  
1 1 1 -11 6  2  o 95.686  1.5345 91.675  1.9822  91.593  4.8060  91.732  3.3736  95.630  2.5128 95.741  1.7618 -0.1100616     3.068908  
1 1 1 -11 6  3  o 99.903  1.7431 97.820  2.1371  107.074 6.3214  93.093  3.2285  103.356 3.0581 96.451  1.6737 6.904800       3.486107  
1 1 1 -11 6  4  o 53.410  1.7548 28.588  1.3246  29.762  2.6455  27.411  2.6527  54.511  2.4266 52.310  2.5356 2.200809       3.509653  
1 1 1 -11 6  5  o 58.729  1.6743 34.518  1.3891  35.980  2.8790  33.154  2.6843  59.928  2.4021 57.530  2.3330 2.398190       3.348549  
1 1 1 -11 6  6  o 55.911  1.5381 31.291  1.2142  32.136  2.5292  30.511  2.3352  56.634  2.2330 55.188  2.1157 1.445210       3.076110  
1 1 1 -11 6  7  o 155.286 2.4246 241.807 5.3010  233.097 9.9539  251.732 11.340  152.336 3.2671 158.237 3.5833 -5.900955      4.849130  
1 1 1 -11 6  8  o 28.652  1.2610 8.2279  0.5101  7.9451  1.0402  8.5000  1.0010  28.168  1.8464 29.137  1.7177 -0.9697151     2.521905  
1 1 1 -11 6  9  o 56.242  1.4025 31.699  1.1154  31.795  2.2135  31.602  2.2483  56.328  1.9648 56.155  2.0018 0.1732483      2.804946  
1 1 1 -11 6  10 o 144.708 2.3597 210.547 4.7345  211.844 10.711  209.520 8.4849  145.008 3.6934 144.407 2.9378 0.6009369      4.719323  
1 1 1 -11 6  11 o 79.472  2.3882 63.833  2.6678  70.735  5.2747  56.770  5.3982  83.871  3.1445 75.073  3.5953 8.797951       4.776401  
1 1 1 -11 6  12 o 41.351  1.3192 17.092  0.7636  16.670  1.4005  17.597  1.6793  40.797  1.7165 41.904  2.0037 -1.107540      2.638395  
1 1 1 -11 6  13 o 106.058 3.2613 113.900 4.6615  114.282 11.344  113.633 7.9130  105.971 5.3525 106.145 3.7275 -0.1742477     6.522553  
1 1 1 -11 6  14 o 112.716 3.3924 129.483 5.3809  120.688 11.083  137.782 10.458  108.873 5.0899 116.560 4.4863 -7.687477      6.784846  
1 1 1 -11 6  15 o 40.791  1.6887 16.476  0.8779  17.638  2.4279  15.818  1.3751  41.858  2.9002 39.724  1.7308 2.133671       3.377388  
1 1 1 -11 6  16 o 52.168  1.7887 26.679  1.2201  30.745  3.2942  24.287  1.9379  55.164  2.9858 49.172  1.9705 5.992249       3.577457  
1 1 1 -11 6  17 o 46.542  1.3425 21.741  0.8811  22.842  1.8662  20.756  1.6692  47.648  1.9583 45.436  1.8369 2.211750       2.684999  
1 1 1 -11 6  18 o 28.608  1.5467 8.3332  0.6130  7.7449  1.3503  8.8224  1.1226  27.637  2.4428 29.578  1.8977 -1.940741      3.093340  
1 1 1 -11 6  19 o 33.003  1.3604 10.944  0.6196  11.719  1.4492  10.365  1.0822  33.967  2.1332 32.038  1.6890 1.929409       2.720884  
1 1 1 -11 6  20 o 40.648  1.7580 16.674  0.9608  18.817  2.4322  15.274  1.5882  42.587  2.8555 38.709  2.0514 3.877815       3.516025  
1 1 1 -11 6  21 o 11.940  1.7353 1.4792  0.2508  1.6377  0.7488  1.3993  0.3770  12.160  3.0754 11.721  1.6084 0.4395046      3.470634  
1 1 1 -11 6  22 o 23.425  2.1661 5.8582  0.6966  8.0013  1.7086  4.3830  1.1762  26.839  3.1830 20.012  2.9386 6.826914       4.332110  
1 1 1 -11 6  23 o 21.687  2.5844 5.7444  0.7531  6.3396  1.7608  5.2997  1.3159  22.024  4.1494 21.349  3.0820 0.6757431      5.168755  
1 1 1 -11 6  24 o 18.290  2.0012 0.0000  0.0000  ?       ?       3.7087  0.7320  ?       ?      18.290  2.0012 ?              ?         
1 1 1 -11 7  1  o 188.849 1.9947 356.955 5.2980  350.999 9.9380  363.755 11.347  187.185 2.6546 190.513 2.9781 -3.327866      3.989492  
1 1 1 -11 7  2  o 113.122 1.8499 128.652 2.9202  133.429 5.4103  123.049 6.3448  115.431 2.3435 110.813 2.8628 4.618629       3.699716  
1 1 1 -11 7  3  o 207.660 2.1329 431.770 6.2557  449.960 13.020  414.947 12.041  211.856 3.0728 203.465 2.9590 8.391006       4.265887  
1 1 1 -11 7  4  o 140.095 2.1698 197.268 4.2038  200.580 7.5390  193.093 9.5026  141.476 2.6644 138.714 3.4253 2.761703       4.339515  
1 1 1 -11 7  5  o 97.661  1.5314 95.517  2.0939  95.299  3.8684  95.775  4.5647  97.553  1.9827 97.770  2.3344 -0.2171021     3.062780  
1 1 1 -11 7  6  o 55.623  1.7400 30.952  1.3548  31.783  2.9776  30.259  2.4860  56.295  2.6446 54.950  2.2621 1.345535       3.480097  
1 1 1 -11 7  7  o 70.316  2.1851 49.558  2.1649  51.204  4.5986  48.093  4.0909  71.406  3.2200 69.226  2.9547 2.179977       4.370241  
1 1 1 -11 7  8  o 36.211  1.3840 13.132  0.7085  13.350  1.4431  12.921  1.3920  36.506  1.9765 35.917  1.9377 0.5891380      2.767958  
1 1 1 -11 7  9  o 56.803  1.3931 32.274  1.1051  31.670  2.0129  33.009  2.4503  56.226  1.7900 57.380  2.1351 -1.153881      2.786175  
1 1 1 -11 7  10 o 22.440  1.4555 5.0724  0.4564  6.1656  0.9397  4.0400  0.8874  24.806  1.8940 20.073  2.2105 4.733267       2.910941  
1 1 1 -11 7  11 o 87.715  2.1576 77.390  2.6070  77.729  4.6141  76.950  5.9933  87.996  2.6218 87.435  3.4273 0.5608444      4.315103  
1 1 1 -11 7  12 o 94.448  2.1582 89.587  2.8804  84.918  5.5962  94.539  5.9354  91.916  3.0442 96.980  3.0601 -5.064758      4.316436  
1 1 1 -11 7  13 o 120.828 3.1978 147.790 5.4547  147.339 10.541  148.275 11.304  120.687 4.3671 120.970 4.6724 -0.2825012     6.395548  
1 1 1 -11 7  14 o 32.951  1.6735 10.967  0.7725  9.8863  1.6077  11.966  1.4870  31.368  2.5627 34.534  2.1530 -3.166241      3.347017  
1 1 1 -11 7  15 o 84.682  2.5252 71.921  2.8222  74.815  7.2596  70.080  4.6172  85.899  4.2256 83.465  2.7660 2.434158       5.050402  
1 1 1 -11 7  16 o 102.947 4.0153 110.111 5.8333  112.589 12.197  107.840 11.180  103.923 5.8686 101.972 5.4819 1.950264       8.030641  
1 1 1 -11 7  17 o 25.218  1.7516 6.4206  0.6156  6.5103  1.3713  6.3474  1.1171  25.352  2.7045 25.085  2.2266 0.2676144      3.503138  
1 1 1 -11 7  18 o 12.306  1.7350 1.5241  0.2939  0.8955  0.5081  2.3866  0.6972  9.2608  2.6238 15.351  2.2708 -6.089913      3.469985  
1 1 1 -11 7  19 o 40.249  2.2970 17.091  1.0217  15.995  3.2867  17.585  1.4827  38.793  4.2362 41.704  1.7776 -2.910637      4.594009  
1 1 1 -11 7  20 o 32.853  1.2861 11.013  0.5819  10.633  1.3236  11.312  1.0383  32.272  2.0507 33.433  1.5527 -1.161285      2.572250  
1 1 1 -11 7  21 o 16.076  1.7404 2.7803  0.3569  2.5209  0.8755  2.9588  0.6026  15.151  2.9957 17.000  1.7724 -1.848895      3.480775  
1 1 1 -11 7  22 o 26.786  1.8387 7.7199  0.6938  7.6042  1.4506  7.8259  1.3298  26.492  2.7378 27.081  2.4552 -0.5885944     3.677450  
1 1 1 -11 7  23 o 12.451  2.1820 1.8609  0.3677  1.9527  0.9324  1.8011  0.6071  12.346  3.5725 12.556  2.5065 -0.2092781     4.364077  
1 1 1 -11 7  24 o 19.829  2.4450 0.0000  0.0000  ?       ?       4.6197  0.9697  ?       ?      19.829  2.4450 ?              ?         
1 1 1 -11 8  1  o 74.552  2.3831 55.861  2.4971  53.937  5.2678  57.594  4.7477  73.314  3.5926 75.790  3.1321 -2.476364      4.766247  
1 1 1 -11 8  2  o 57.054  2.3823 33.179  1.8144  29.892  4.3453  35.535  3.1152  54.553  3.9826 59.554  2.6154 -5.001114      4.764605  
1 1 1 -11 8  3  o 171.108 2.6341 292.697 6.2851  307.354 14.121  280.941 11.326  174.889 4.0372 167.326 3.3844 7.562744       5.268158  
1 1 1 -11 8  4  o 70.746  2.5641 50.028  2.5533  43.740  4.7729  57.262  5.4904  65.990  3.6164 75.502  3.6359 -9.512276      5.128170  
1 1 1 -11 8  5  o 11.197  1.3515 1.2227  0.2014  1.9199  0.5056  0.7610  0.3348  13.847  1.8256 8.5462  1.9933 5.300771       2.702970  
1 1 1 -11 8  6  o 12.598  1.4946 1.5800  0.2566  1.9154  0.6076  1.3348  0.4443  13.826  2.1974 11.371  2.0265 2.455189       2.989152  
1 1 1 -11 8  7  f 105.199 2.5490 110.825 3.7231  115.053 8.4689  107.509 6.6438  106.926 3.9602 103.472 3.2104 3.453949       5.098025  
1 1 1 -11 8  8  o 61.975  1.6768 38.517  1.4694  37.545  2.9305  39.494  2.9472  61.189  2.3946 62.760  2.3479 -1.571411      3.353674  
1 1 1 -11 8  9  o 100.376 2.3380 100.159 3.0886  95.916  5.0079  106.988 8.0586  97.757  2.5614 102.994 3.9122 -5.237381      4.676081  
1 1 1 -11 8  10 o 46.975  1.3216 22.186  0.8684  23.084  1.6246  21.154  1.8658  48.008  1.6920 45.941  2.0306 2.066711       2.643184  
1 1 1 -11 8  11 o 15.714  1.7105 2.5443  0.3538  1.4517  0.6463  3.8657  0.7817  11.788  2.7826 19.640  1.9900 -7.851786      3.420934  
1 1 1 -11 8  12 o 115.885 2.3321 135.145 3.8210  135.344 7.7467  134.951 7.5403  115.960 3.3402 115.810 3.2554 0.1499939      4.664233  
1 1 1 -11 8  13 o 110.962 2.7422 124.519 4.2888  132.907 8.4386  115.851 8.7213  114.822 3.6747 107.103 4.0714 7.718407       5.484501  
1 1 1 -11 8  14 f 46.095  1.5374 21.381  0.9854  20.767  2.1821  21.886  1.7968  45.473  2.3993 46.718  1.9230 -1.244755      3.074812  
1 1 1 -11 8  15 o 82.398  2.1885 68.062  2.4955  71.365  5.7536  65.533  4.4069  84.084  3.4213 80.712  2.7300 3.372551       4.377036  
1 1 1 -11 8  16 f 88.239  1.7792 78.502  2.2200  80.234  4.4769  76.798  4.4037  89.206  2.5093 87.272  2.5230 1.934860       3.558361  
1 1 1 -11 8  17 o 20.336  1.9754 4.0716  0.5355  4.8674  1.4037  3.5808  0.8658  21.845  3.2128 18.827  2.2994 3.017788       3.950893  
1 1 1 -11 8  18 f 16.272  1.6248 2.3143  0.3236  4.2662  1.0741  1.4727  0.4631  20.467  2.6239 12.076  1.9172 8.390713       3.249681  
1 1 1 -11 8  19 o 10.814  1.5592 1.1182  0.2035  1.6859  0.6328  0.8491  0.3000  12.609  2.5981 9.0200  1.7248 3.588785       3.118464  
1 1 1 -11 8  20 o 34.917  1.6758 12.300  0.7888  14.194  1.9964  11.062  1.3042  36.932  2.7028 32.902  1.9819 4.029518       3.351529  
1 1 1 -11 8  21 o 33.738  1.9680 12.300  0.8526  11.103  2.1715  13.073  1.4038  31.871  3.4067 35.606  1.9713 -3.735319      3.935990  
1 1 1 -11 8  22 o 13.021  2.1108 1.9657  0.3812  1.4242  0.9197  2.3489  0.6510  11.107  3.6155 14.934  2.1795 -3.826421      4.221603  
1 1 1 -11 8  23 o 14.826  2.1976 2.8468  0.4779  1.2128  1.0271  4.2689  0.8938  9.9524  3.7645 19.699  2.2687 -9.746686      4.395241  
1 1 1 -11 8  24 o 7.3711  2.5932 0.0000  0.0000  ?       ?       0.6512  0.4758  ?       ?      7.3711  2.5932 ?              ?         
1 1 1 -11 9  1  o 166.391 2.3113 277.638 5.4322  273.000 10.514  282.596 11.239  164.967 3.1868 167.814 3.3486 -2.847031      4.622600  
1 1 1 -11 9  2  o 40.602  1.4282 16.462  0.8162  17.289  1.7526  15.742  1.5277  41.550  2.1091 39.653  1.9264 1.897251       2.856408  
1 1 1 -11 9  3  o 203.176 2.1272 413.518 6.0825  424.032 12.999  404.272 11.432  205.566 3.1617 200.785 2.8467 4.781479       4.254449  
1 1 1 -11 9  4  o 116.689 1.6430 136.717 2.6389  138.492 4.6748  134.416 6.0593  117.593 1.9877 115.786 2.6166 1.807457       3.285984  
1 1 1 -11 9  5  o 91.287  2.2529 83.776  2.8990  81.603  6.0220  85.793  5.5899  90.125  3.3409 92.448  3.0232 -2.323158      4.505744  
1 1 1 -11 9  6  o 65.509  1.6232 42.826  1.4003  43.844  3.6034  42.179  2.2903  66.114  2.7251 64.904  1.7644 1.210243       3.246451  
1 1 1 -11 9  7  o 54.239  1.4875 29.526  1.1290  30.128  2.0986  28.825  2.4436  54.847  1.9131 53.630  2.2782 1.216808       2.974908  
1 1 1 -11 9  8  f 45.614  1.2368 20.861  0.7962  20.260  1.6364  21.430  1.5505  44.971  1.8194 46.257  1.6760 -1.285755      2.473678  
1 1 1 -11 9  9  o 126.217 2.3741 160.159 3.9483  160.927 10.081  159.665 6.4904  126.304 3.9907 126.129 2.5729 0.1755295      4.748212  
1 1 1 -11 9  10 o 136.638 2.1049 187.616 4.0613  188.090 8.3945  187.171 7.8679  136.784 3.0685 136.492 2.8822 0.2921143      4.209857  
1 1 1 -11 9  11 o 130.172 2.6912 171.539 4.5704  174.242 7.4731  167.283 11.767  131.719 2.8367 128.625 4.5741 3.094513       5.382316  
1 1 1 -11 9  12 f 149.858 2.9670 227.689 6.2385  237.827 11.837  216.391 13.190  153.520 3.8552 146.195 4.5112 7.325104       5.934073  
1 1 1 -11 9  13 o 39.929  1.3781 15.968  0.7775  15.451  1.5069  16.519  1.6062  39.263  1.9190 40.594  1.9783 -1.331074      2.756147  
1 1 1 -11 9  14 o 49.417  1.2767 24.295  0.8358  25.390  2.1396  23.593  1.3715  50.300  2.1268 48.535  1.4129 1.765411       2.553335  
1 1 1 -11 9  15 o 56.763  1.6336 32.181  1.2974  34.639  2.8936  30.184  2.3518  58.697  2.4649 54.829  2.1447 3.868084       3.267299  
1 1 1 -11 9  16 o 12.156  2.1200 1.2630  0.2805  2.4671  1.1110  0.8563  0.3753  15.265  3.6773 9.0466  2.1107 6.218531       4.239977  
1 1 1 -11 9  17 o 35.514  2.4982 12.840  1.1353  13.312  3.0756  12.564  1.7996  35.817  4.2934 35.212  2.5554 0.6055489      4.996366  
1 1 1 -11 9  18 o 33.580  1.7370 11.351  0.8063  12.501  1.8895  10.496  1.4065  34.986  2.7003 32.173  2.1858 2.813034       3.474095  
1 1 1 -11 9  19 o 35.900  1.4365 12.894  0.6967  14.345  1.7399  11.925  1.1619  37.466  2.3219 34.333  1.6921 3.133408       2.873034  
1 1 1 -11 9  20 o 10.309  1.5020 1.0635  0.1864  1.2875  0.5719  0.9552  0.2764  10.905  2.6456 9.7135  1.4229 1.191656       3.004000  
1 1 1 -11 9  21 o 43.221  1.9577 19.798  1.1602  20.672  2.7298  19.152  2.0179  43.683  3.1245 42.759  2.3596 0.9239044      3.915400  
1 1 1 -11 9  22 o 33.977  2.0298 12.589  0.9529  13.291  2.1988  12.052  1.6816  34.456  3.1907 33.499  2.5100 0.9571686      4.059632  
1 1 1 -11 9  23 o 6.0519  1.6176 0.2917  0.1785  0.6095  0.4838  0.1059  0.2828  7.4688  2.6161 4.6350  1.9032 2.833798       3.235129  
1 1 1 -11 9  24 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -11 10 1  o 95.655  1.4315 91.628  1.9363  90.955  3.8297  92.316  3.9162  95.301  2.0093 96.009  2.0395 -0.7079926     2.863024  
1 1 1 -11 10 2  o 48.993  1.8368 24.063  1.2727  24.293  2.5587  23.835  2.5321  49.227  2.5989 48.760  2.5965 0.4663811      3.673690  
1 1 1 -11 10 3  o 23.620  1.3981 5.6057  0.4623  5.3547  0.9909  5.8252  0.8665  23.119  2.1429 24.120  1.7962 -1.000706      2.796184  
1 1 1 -11 10 4  o 66.593  1.8454 44.174  1.6424  46.021  4.1249  42.952  2.7291  67.708  3.0461 65.479  2.0840 2.229660       3.690737  
1 1 1 -11 10 5  o 119.588 2.0000 143.529 3.3526  142.956 7.2522  144.021 6.2349  119.335 3.0386 119.840 2.6014 -0.5050735     4.000001  
1 1 1 -11 10 6  o 53.949  1.5536 29.168  1.1817  29.322  2.2649  29.001  2.4707  54.102  2.0932 53.795  2.2964 0.3065834      3.107195  
1 1 1 -11 10 7  o 43.382  1.1420 18.857  0.6996  17.569  1.3902  20.162  1.4085  41.888  1.6594 44.876  1.5694 -2.988220      2.283969  
1 1 1 -11 10 8  o 105.871 1.4895 112.323 2.2276  113.855 4.6015  110.886 4.3179  106.564 2.1590 105.178 2.0527 1.385460       2.979069  
1 1 1 -11 10 9  o 114.557 2.0005 126.891 2.6405  145.696 8.6609  118.643 3.7986  120.281 3.6003 108.833 1.7451 11.44760       4.000939  
1 1 1 -11 10 10 o 42.041  1.2935 17.645  0.7637  16.817  1.4108  18.622  1.6648  40.975  1.7216 43.108  1.9310 -2.133045      2.586979  
1 1 1 -11 10 11 o 60.838  1.6140 37.177  1.3851  35.179  2.8213  39.105  2.7211  59.222  2.3819 62.454  2.1785 -3.232143      3.227916  
1 1 1 -11 10 12 o 77.291  1.8116 60.202  1.9467  62.163  3.5606  57.835  4.2948  78.719  2.2616 75.862  2.8307 2.857620       3.623206  
1 1 1 -11 10 13 o 11.386  1.6529 1.1704  0.2496  0.5332  0.3801  2.3898  0.7273  7.3419  2.3183 15.430  2.3567 -8.088167      3.305815  
1 1 1 -11 10 14 o 56.382  1.4348 31.823  1.1418  29.426  2.1789  34.463  2.3987  54.158  2.0116 58.607  2.0464 -4.449226      2.869593  
1 1 1 -11 10 15 o 17.657  1.4110 3.1299  0.3523  3.1713  0.7151  3.0898  0.6943  17.771  2.0119 17.543  1.9789 0.2286186      2.821986  
1 1 1 -11 10 16 o 31.034  1.6925 9.4907  0.7014  10.854  1.8123  8.6297  1.1442  32.770  2.7651 29.298  1.9526 3.472227       3.385063  
1 1 1 -11 10 17 o 52.115  2.0514 27.497  1.5035  30.271  3.2721  25.139  2.7816  54.501  3.0018 49.728  2.7968 4.772964       4.102802  
1 1 1 -11 10 18 o 54.297  2.0568 30.012  1.4555  31.439  3.8317  29.138  2.3470  55.021  3.4820 53.573  2.1905 1.447834       4.113694  
1 1 1 -11 10 19 o 30.656  1.2575 9.5556  0.5325  9.3699  1.2075  9.7020  0.9525  30.333  1.9904 30.979  1.5373 -0.6457710     2.515000  
1 1 1 -11 10 20 o 46.323  2.1880 22.455  1.2565  23.984  3.5886  21.632  1.9334  46.792  3.8346 45.854  2.1083 0.9386024      4.375947  
1 1 1 -11 10 21 o 38.955  2.0639 16.223  1.0862  17.024  2.6484  15.666  1.8416  39.304  3.3691 38.606  2.3851 0.6984863      4.127873  
1 1 1 -11 10 22 o 10.698  1.8666 1.1191  0.2398  2.0384  0.8062  0.7297  0.3414  13.238  3.0968 8.1571  2.0847 5.080925       3.733105  
1 1 1 -11 10 23 o 21.762  4.0284 0.0000  0.0000  ?       ?       6.4358  1.6874  ?       ?      21.762  4.0284 ?              ?         
1 1 1 -11 10 24 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -11 11 1  o 127.304 2.1049 162.588 3.7718  163.715 8.0084  161.585 7.1297  127.696 3.1357 126.912 2.8089 0.7834396      4.209847  
1 1 1 -11 11 2  o 10.700  1.5605 1.1609  0.2480  0.3253  0.4526  2.1742  0.5488  6.6656  2.5045 14.735  1.8624 -8.068996      3.121047  
1 1 1 -11 11 3  f 45.837  1.3785 21.022  0.8927  21.955  1.8495  20.153  1.7255  46.818  1.9752 44.857  1.9234 1.960930       2.756955  
1 1 1 -11 11 4  o 17.510  1.4832 3.0491  0.3639  2.4761  0.6695  3.7314  0.7972  15.721  2.1294 19.300  2.0653 -3.579042      2.966452  
1 1 1 -11 11 5  o 72.923  1.7128 51.758  1.5159  58.293  4.5975  48.543  2.2617  76.210  3.0163 69.636  1.6239 6.574211       3.425682  
1 1 1 -11 11 6  o 43.704  1.3621 19.135  0.8412  18.048  1.6643  20.247  1.7010  42.447  1.9604 44.962  1.8916 -2.514481      2.724251  
1 1 1 -11 11 7  o 42.824  1.1335 18.312  0.6816  19.115  1.4827  17.630  1.2616  43.686  1.6970 41.962  1.5033 1.724308       2.267092  
1 1 1 -11 11 8  o 80.692  2.8033 65.754  3.0148  65.291  7.4922  66.065  5.0449  80.321  4.6639 81.063  3.1117 -0.7427292     5.606685  
1 1 1 -11 11 9  o 70.408  1.7095 49.706  1.6970  55.873  3.5158  43.953  3.2805  74.633  2.3554 66.184  2.4783 8.449242       3.419054  
1 1 1 -11 11 10 o 98.728  2.4556 98.423  3.2725  99.918  5.5987  96.318  7.8760  99.745  2.8065 97.710  4.0303 2.034981       4.911192  
1 1 1 -11 11 11 o 75.537  1.7498 56.905  1.7726  55.406  2.9611  59.142  4.4160  74.351  1.9913 76.722  2.8779 -2.371895      3.499665  
1 1 1 -11 11 12 o 74.252  1.9189 55.402  1.9896  55.641  3.6507  55.116  4.3730  74.458  2.4515 74.046  2.9529 0.4121017      3.837886  
1 1 1 -11 11 13 o 24.083  1.5431 5.8724  0.5189  6.6972  1.0117  5.0039  1.0653  25.843  1.9574 22.323  2.3860 3.519751       3.086187  
1 1 1 -11 11 14 o 99.124  2.8243 99.473  3.9587  97.668  7.8202  101.323 8.0170  98.217  3.9811 100.030 4.0073 -1.812828      5.648642  
1 1 1 -11 11 15 o 40.269  1.2258 16.360  0.6888  15.265  1.4817  17.310  1.2873  38.990  1.9001 41.548  1.5491 -2.558323      2.451541  
1 1 1 -11 11 16 o 18.251  1.5508 3.3584  0.3997  3.2206  0.8099  3.4928  0.7892  17.876  2.2652 18.626  2.1186 -0.7492523     3.101563  
1 1 1 -11 11 17 o 26.772  1.5634 7.3220  0.5680  6.7595  1.3213  7.7460  0.9961  25.811  2.5596 27.732  1.7960 -1.921011      3.126875  
1 1 1 -11 11 18 o 24.532  1.1532 5.7501  0.3643  7.4559  1.0423  4.8335  0.5601  27.138  1.9204 21.925  1.2773 5.212753       2.306402  
1 1 1 -11 11 19 o 30.673  1.5309 9.4035  0.6238  10.681  1.6238  8.6065  1.0130  32.213  2.5205 29.134  1.7384 3.078503       3.061879  
1 1 1 -11 11 20 f 13.665  1.8179 1.9400  0.2901  2.1281  0.8913  1.8492  0.4301  13.847  3.2672 13.484  1.5950 0.3627110      3.635780  
1 1 1 -11 11 21 f 22.744  1.6442 5.2973  0.4566  5.9216  1.3562  4.9804  0.6883  23.423  2.8950 22.064  1.5598 1.358801       3.288418  
1 1 1 -11 11 22 o 21.631  1.8473 5.0874  0.5565  5.8707  1.2804  4.4854  0.9842  22.946  2.7900 20.317  2.4221 2.629568       3.694688  
1 1 1 -11 11 23 o 10.479  2.0878 1.3484  0.3055  1.3813  0.8658  1.3305  0.4721  10.208  3.5071 10.751  2.2664 -0.5432472     4.175668  
1 1 1 -11 11 24 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -11 12 1  o 169.106 2.1751 287.960 5.1566  299.418 9.7275  275.034 10.974  172.751 2.8155 165.461 3.3162 7.289612       4.350206  
1 1 1 -11 12 2  o 158.878 2.7876 254.228 6.1028  252.749 14.015  255.368 10.810  158.336 4.4258 159.421 3.3904 -1.084915      5.575127  
1 1 1 -11 12 3  o 177.972 1.9873 317.976 4.9394  315.454 10.841  320.087 9.0730  177.270 3.0579 178.673 2.5390 -1.403015      3.974558  
1 1 1 -11 12 4  o 91.170  2.6433 81.864  2.8600  88.790  8.8504  78.556  4.2255  93.810  4.7172 88.531  2.3865 5.279121       5.286513  
1 1 1 -11 12 5  o 73.066  1.9532 53.706  1.9880  55.079  3.6466  52.060  4.3706  74.120  2.4600 72.012  3.0347 2.108505       3.906479  
1 1 1 -11 12 6  o 77.079  1.9231 59.587  2.0947  62.760  4.3184  56.598  4.0677  79.069  2.7308 75.089  2.7086 3.979706       3.846267  
1 1 1 -11 12 7  o 28.384  1.6131 8.0599  0.6461  8.7276  1.3621  7.4575  1.2290  29.498  2.3088 27.270  2.2535 2.228714       3.226260  
1 1 1 -11 12 8  o 45.531  1.1343 20.767  0.7298  21.097  1.4354  20.425  1.4845  45.901  1.5636 45.161  1.6436 0.7391930      2.268550  
1 1 1 -11 12 9  f 124.357 3.3547 158.840 5.4703  167.235 9.1230  146.270 13.662  128.865 3.5398 119.850 5.6998 9.015373       6.709476  
1 1 1 -11 12 10 o 51.493  1.5328 26.639  1.0727  26.939  1.8529  26.226  2.5475  51.859  1.7865 51.127  2.4913 0.7316093      3.065644  
1 1 1 -11 12 11 o 12.173  1.7969 1.4852  0.2602  1.4252  0.3849  1.6103  0.8032  11.929  1.6135 12.417  3.2112 -0.4884644     3.593798  
1 1 1 -11 12 12 o 105.181 2.4284 111.578 3.6010  115.265 6.9792  107.647 7.4396  107.016 3.2608 103.347 3.5993 3.669052       4.856776  
1 1 1 -11 12 13 o 26.843  1.4149 7.2321  0.5366  7.0071  1.0876  7.4511  1.0590  26.429  2.0577 27.258  1.9426 -0.8291378     2.829787  
1 1 1 -11 12 14 o 62.959  1.5951 39.809  1.4176  40.088  2.7448  39.511  2.9316  63.196  2.1717 62.721  2.3370 0.4750671      3.190236  
1 1 1 -11 12 15 o 55.354  1.4045 31.023  1.0774  28.694  2.3675  32.968  1.9773  53.399  2.2168 57.309  1.7251 -3.909397      2.808908  
1 1 1 -11 12 16 o 50.315  1.9816 24.329  1.3329  18.685  2.1275  33.798  3.5689  42.989  2.4745 57.641  3.0958 -14.65138      3.963246  
1 1 1 -11 12 17 o 18.072  1.5784 3.1808  0.3642  3.8084  1.0363  2.8408  0.5614  19.346  2.6782 16.797  1.6712 2.549019       3.156880  
1 1 1 -11 12 18 o 52.225  3.2439 28.529  1.9638  31.412  6.2070  27.195  2.8726  52.991  5.8567 51.460  2.7911 1.531239       6.487739  
1 1 1 -11 12 19 o 46.427  1.7709 21.379  1.0520  25.466  2.9712  19.139  1.6287  49.454  3.0039 43.401  1.8763 6.053238       3.541799  
1 1 1 -11 12 20 o 11.373  1.9041 1.2632  0.2480  1.8515  0.8675  1.0277  0.3473  12.872  3.3412 9.8739  1.8274 2.998620       3.808242  
1 1 1 -11 12 21 o 30.127  2.1290 9.8085  0.8670  10.708  2.1348  9.1934  1.4600  30.861  3.4587 29.394  2.4835 1.467812       4.257969  
1 1 1 -11 12 22 o 13.090  1.9221 1.8259  0.3460  3.2853  0.9011  0.9162  0.5618  17.222  2.6162 8.9581  2.8166 8.264067       3.844239  
1 1 1 -11 12 23 o 7.4281  1.6136 0.6097  0.1715  0.4630  0.5905  0.6698  0.2417  7.0384  2.8018 7.8177  1.6013 -0.7792420     3.227125  
1 1 1 -11 12 24 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -11 13 1  o 146.516 2.2306 214.942 4.5810  208.072 8.4261  223.127 10.038  143.999 2.9258 149.034 3.3678 -5.035156      4.461215  
1 1 1 -11 13 2  o 187.516 1.9198 351.696 5.0508  365.887 11.022  339.691 9.3233  190.962 2.8859 184.070 2.5325 6.892441       3.839533  
1 1 1 -11 13 3  o 50.184  1.7522 25.276  1.2012  25.049  2.8227  25.444  2.0911  49.969  2.8244 50.398  2.0745 -0.4297905     3.504461  
1 1 1 -11 13 4  o 47.146  1.4955 22.431  0.9607  23.333  1.6842  21.233  2.2362  48.272  1.7445 46.020  2.4296 2.251827       2.991005  
1 1 1 -11 13 5  o 66.546  1.9994 43.885  1.8015  47.895  4.4563  41.164  3.0240  69.023  3.2282 64.068  2.3600 4.954453       3.998826  
1 1 1 -11 13 6  o 13.035  1.1871 1.6609  0.2137  2.0788  0.5130  1.3625  0.3664  14.405  1.7806 11.665  1.5704 2.740804       2.374115  
1 1 1 -11 13 7  o 93.382  1.7387 87.523  2.2950  90.650  4.5847  84.389  4.5953  95.059  2.4115 91.706  2.5054 3.352669       3.477442  
1 1 1 -11 13 8  o 88.597  2.2094 78.921  2.7683  79.508  5.5618  78.340  5.5115  88.925  3.1273 88.270  3.1220 0.6543503      4.418862  
1 1 1 -11 13 9  o 44.931  1.4145 20.054  0.8603  19.212  1.4514  21.280  2.1125  43.799  1.6569 46.064  2.2930 -2.264816      2.829018  
1 1 1 -11 13 10 o 120.631 2.0233 145.460 3.2967  150.309 8.0675  142.110 5.5748  122.232 3.3001 119.029 2.3418 3.203346       4.046525  
1 1 1 -11 13 11 o 58.826  1.6498 34.355  1.3273  37.183  3.1950  32.345  2.2706  60.849  2.6253 56.803  1.9987 4.045635       3.299544  
1 1 1 -11 13 12 o 43.256  1.5536 18.888  0.9364  17.497  2.0196  20.090  1.7460  41.748  2.4189 44.764  1.9502 -3.016567      3.107143  
1 1 1 -11 13 13 o 116.939 2.3278 138.912 3.7445  130.333 8.4618  145.721 6.7168  113.536 3.7265 120.342 2.7907 -6.805214      4.655607  
1 1 1 -11 13 14 o 47.724  1.5850 22.913  1.0590  23.255  1.9684  22.514  2.2923  48.130  2.0449 47.319  2.4222 0.8107910      3.169949  
1 1 1 -11 13 15 o 74.553  1.6449 56.017  1.7265  56.422  3.2827  55.567  3.6418  74.868  2.1923 74.237  2.4528 0.6305237      3.289755  
1 1 1 -11 13 16 f 29.469  2.0769 8.8404  0.8646  9.0100  1.6961  8.6641  1.7636  29.773  2.8484 29.166  3.0233 0.6068649      4.153767  
1 1 1 -11 13 17 o 55.134  1.8833 31.046  1.3853  30.720  3.4255  31.268  2.3260  54.686  3.1319 55.581  2.0924 -0.8950691     3.766596  
1 1 1 -11 13 18 o 28.247  1.4020 7.8806  0.5070  8.9565  1.4144  7.2795  0.7902  29.619  2.3877 26.874  1.4702 2.745022       2.804008  
1 1 1 -11 13 19 f 8.8089  2.0230 0.6987  0.2341  1.1601  0.8329  0.5184  0.3256  10.542  3.4406 7.0754  2.1287 3.467075       4.045918  
1 1 1 -11 13 20 o 37.697  1.9776 14.889  1.0387  17.024  2.3825  13.238  1.8417  39.917  2.9844 35.478  2.5955 4.439125       3.955162  
1 1 1 -11 13 21 o 9.7880  2.0761 0.9632  0.2922  1.7484  0.8244  0.5320  0.4527  12.277  3.2900 7.2987  2.5331 4.978628       4.152216  
1 1 1 -11 13 22 f 20.144  1.6143 4.4159  0.4331  4.4902  1.0737  4.3657  0.7258  19.957  2.6902 20.332  1.7850 -0.3750782     3.228524  
1 1 1 -11 13 23 o 24.086  4.6201 0.0000  0.0000  ?       ?       9.1100  2.1462  ?       ?      24.086  4.6201 ?              ?         
1 1 1 -11 14 1  o 111.747 2.0614 125.317 3.2572  128.802 6.5890  121.910 6.4415  113.284 2.9082 110.210 2.9224 3.074242       4.122838  
1 1 1 -11 14 2  o 11.041  1.3628 1.2401  0.2084  1.1705  0.4096  1.3122  0.4242  10.637  1.9990 11.446  1.8528 -0.8099537     2.725608  
1 1 1 -11 14 3  o 72.156  1.9688 52.546  1.9450  54.306  3.4332  50.245  4.4868  73.598  2.3324 70.715  3.1725 2.882935       3.937612  
1 1 1 -11 14 4  o 77.753  1.9147 60.609  1.9356  61.030  5.0720  60.349  3.1300  77.904  3.2553 77.601  2.0167 0.3028488      3.829376  
1 1 1 -11 14 5  o 52.757  1.5355 27.907  1.1449  26.428  2.2615  29.425  2.3188  51.338  2.2025 54.175  2.1401 -2.836933      3.071027  
1 1 1 -11 14 6  o 87.148  1.2183 75.600  1.4911  83.447  3.2747  69.040  2.7378  91.268  1.7940 83.028  1.6487 8.239983       2.436542  
1 1 1 -11 14 7  o 65.471  1.6196 42.876  1.4858  41.589  2.7305  44.412  3.2592  64.410  2.1197 66.533  2.4494 -2.122704      3.239187  
1 1 1 -11 14 8  o 71.523  1.8185 51.499  1.6677  51.955  2.6686  50.739  4.4464  72.011  1.8529 71.036  3.1297 0.9743042      3.637056  
1 1 1 -11 14 9  o 88.666  1.5498 79.309  1.7036  77.132  4.7779  80.515  2.6477  87.653  2.7255 89.679  1.4762 -2.026070      3.099594  
1 1 1 -11 14 10 o 26.045  1.6066 6.8150  0.5897  7.0451  1.1393  6.5682  1.2222  26.505  2.1492 25.584  2.3887 0.9212379      3.213257  
1 1 1 -11 14 11 o 47.182  1.5074 22.273  1.0011  21.460  1.8765  23.202  2.1458  46.268  2.0279 48.096  2.2308 -1.828144      3.014720  
1 1 1 -11 14 12 f 25.399  1.2201 6.5536  0.4299  7.7145  0.8365  5.3260  0.8846  27.752  1.5072 23.047  1.9191 4.704845       2.440186  
1 1 1 -11 14 13 o 47.247  1.2623 22.375  0.8431  22.209  1.6543  22.549  1.7193  47.069  1.7574 47.424  1.8126 -0.3556023     2.524670  
1 1 1 -11 14 14 o 39.400  1.7620 16.036  0.9037  17.528  1.5169  13.838  2.2359  41.790  1.8149 37.010  3.0207 4.779358       3.523945  
1 1 1 -11 14 15 o 86.134  1.9417 74.921  2.3629  71.705  4.5691  78.365  4.8937  84.233  2.7122 88.035  2.7794 -3.802216      3.883419  
1 1 1 -11 14 16 o 7.5310  2.1623 0.5861  0.3429  0.5861  0.3429  ?       ?       7.5310  2.1623 ?       ?      ?              ?         
1 1 1 -11 14 17 o 56.421  2.1728 32.528  1.6613  34.336  4.0505  31.270  2.8164  57.484  3.5232 55.358  2.5438 2.125431       4.345533  
1 1 1 -11 14 18 o 17.807  1.5666 2.9913  0.3282  4.0268  1.0904  2.5455  0.4695  19.737  2.7624 15.878  1.4785 3.858646       3.133219  
1 1 1 -11 14 19 o 43.133  6.3228 27.158  3.2128  30.574  9.7043  25.467  4.8030  39.506  11.556 46.759  5.1359 -7.252979      12.64568  
1 1 1 -11 14 20 o 18.165  1.3685 3.3937  0.3445  3.5030  0.7858  3.3085  0.6134  18.362  2.1396 17.968  1.7069 0.3942928      2.737101  
1 1 1 -11 14 21 o 18.241  1.4998 2.9855  0.3195  5.3401  1.1413  2.0703  0.4436  22.290  2.5602 14.192  1.5630 8.097678       2.999586  
1 1 1 -11 14 22 o 8.1386  1.6577 0.7244  0.1912  0.9857  0.4971  0.5610  0.3107  9.1767  2.5937 7.1004  2.0649 2.076272       3.315314  
1 1 1 -11 14 23 o 8.9267  1.9412 0.0000  0.0000  ?       ?       0.9171  0.3369  ?       ?      8.9267  1.9412 ?              ?         
1 1 1 -11 15 1  o 49.729  1.4949 24.813  1.0479  25.347  2.0189  24.236  2.1788  50.293  2.0072 49.166  2.2158 1.126698       2.989733  
1 1 1 -11 15 2  o 106.169 2.4387 113.440 3.6616  112.969 7.2938  113.916 7.3528  105.949 3.4421 106.389 3.4556 -0.4405365     4.877443  
1 1 1 -11 15 3  f 123.301 2.2627 150.835 3.7041  163.085 9.5346  143.053 6.0573  127.210 3.7476 119.392 2.5367 7.818016       4.525406  
1 1 1 -11 15 4  o 92.173  1.5735 84.691  1.9915  88.788  4.6998  81.679  3.4559  94.063  2.4982 90.284  1.9139 3.779243       3.147093  
1 1 1 -11 15 5  o 125.668 2.0678 158.535 3.6482  160.559 7.8749  156.788 6.7970  126.375 3.1157 124.961 2.7197 1.413803       4.135699  
1 1 1 -11 15 6  o 130.052 2.0683 170.114 3.7765  172.716 7.1015  167.158 8.0660  131.158 2.7072 128.945 3.1277 2.213837       4.136595  
1 1 1 -11 15 7  o 89.279  2.1206 79.962  2.6396  78.598  4.7855  81.641  5.8864  88.473  2.7045 90.085  3.2671 -1.611519      4.241274  
1 1 1 -11 15 8  o 9.0174  1.6666 0.8372  0.2262  1.1172  0.3674  0.3882  0.5889  10.561  1.7391 7.4734  2.8436 3.087984       3.333242  
1 1 1 -11 15 9  f 95.010  1.9773 90.788  2.3726  90.221  6.5048  91.113  3.7349  94.670  3.4355 95.350  1.9585 -0.6803894     3.954574  
1 1 1 -11 15 10 o 34.869  1.3288 12.182  0.6546  12.055  1.2715  12.316  1.3492  34.684  1.8330 35.054  1.9244 -0.3700981     2.657655  
1 1 1 -11 15 11 o 50.965  1.4136 26.063  1.0033  26.249  1.8271  25.836  2.2254  51.181  1.7850 50.749  2.1926 0.4315300      2.827281  
1 1 1 -11 15 12 o 94.855  2.3525 90.078  3.0870  85.326  5.4238  96.355  7.1651  92.061  2.9458 97.650  3.6688 -5.588783      4.705046  
1 1 1 -11 15 13 o 78.873  1.8214 62.306  1.9232  61.276  3.2151  63.840  4.7863  78.143  2.0572 79.603  3.0063 -1.460487      3.642819  
1 1 1 -11 15 14 o 58.910  1.4483 34.949  1.2001  33.867  2.5241  35.929  2.2878  58.019  2.1752 59.801  1.9128 -1.781296      2.896642  
1 1 1 -11 15 15 o 26.685  1.5499 7.1647  0.5835  7.9492  1.2237  6.4498  1.1151  28.079  2.1791 25.290  2.2046 2.788870       3.099805  
1 1 1 -11 15 16 o 18.082  1.7047 3.3086  0.3806  3.3305  1.0836  3.2967  0.5866  18.062  2.9998 18.102  1.6203 -0.3994179E-01 3.409396  
1 1 1 -11 15 17 o 16.537  1.6913 2.9492  0.3405  2.3661  0.8658  3.3272  0.5612  14.906  3.0094 18.167  1.5446 -3.260768      3.382652  
1 1 1 -11 15 18 f 62.580  2.3506 40.979  2.0700  44.676  4.4794  37.802  3.8486  65.083  3.4413 60.076  3.2031 5.007256       4.701293  
1 1 1 -11 15 19 f 26.368  1.4049 7.1218  0.5222  7.4202  1.1074  6.8556  0.9881  26.864  2.0611 25.872  1.9097 0.9920044      2.809812  
1 1 1 -11 15 20 o 14.851  1.7488 2.3682  0.3551  2.2166  0.7506  2.5043  0.6739  14.209  2.7390 15.492  2.1750 -1.282928      3.497553  
1 1 1 -11 15 21 o 17.389  1.3977 3.0304  0.3188  3.9591  0.8794  2.5024  0.5001  19.229  2.2867 15.549  1.6081 3.679688       2.795481  
1 1 1 -11 15 22 o 9.5880  1.7808 0.8952  0.2090  1.9452  0.7254  0.4703  0.2935  12.641  2.9249 6.5351  2.0323 6.105736       3.561633  
1 1 1 -11 15 23 o 8.3462  2.3260 0.0000  0.0000  ?       ?       0.8500  0.4026  ?       ?      8.3462  2.3260 ?              ?         
1 1 1 -11 16 1  o 136.853 2.1148 188.254 4.0862  187.398 8.4405  189.056 7.9207  136.528 3.0911 137.178 2.8870 -0.6493530     4.229631  
1 1 1 -11 16 2  o 47.662  1.3917 22.638  0.9313  20.954  1.7093  24.653  2.0459  45.730  1.8689 49.593  2.0627 -3.862690      2.783428  
1 1 1 -11 16 3  o 93.353  1.8478 84.989  1.9728  94.339  6.4708  80.888  2.8380  96.829  3.3413 89.876  1.5789 6.953285       3.695584  
1 1 1 -11 16 4  o 91.388  2.3185 82.120  2.0083  87.863  8.1916  80.255  2.6606  93.246  4.3925 89.531  1.4859 3.714546       4.637004  
1 1 1 -11 16 5  f 86.086  2.1927 74.527  2.6616  75.114  5.1117  73.889  5.5531  86.461  2.9561 85.712  3.2394 0.7487946      4.385423  
1 1 1 -11 16 6  o 124.003 2.5742 154.842 4.5121  162.184 9.2274  147.817 8.8296  126.879 3.6363 121.127 3.6448 5.752197       5.148496  
1 1 1 -11 16 7  o 12.941  1.4941 1.6556  0.2607  2.3108  0.6263  1.1886  0.4465  15.184  2.0624 10.697  2.1624 4.486341       2.988236  
1 1 1 -11 16 8  o 108.635 2.0016 117.447 2.9790  125.984 7.1199  111.305 5.1221  111.938 3.1803 105.333 2.4314 6.604477       4.003209  
1 1 1 -11 16 9  o 84.647  2.9109 72.411  3.4688  72.615  6.5837  72.185  7.3316  84.822  3.8809 84.473  4.3396 0.3488159      5.821825  
1 1 1 -11 16 10 o 123.759 2.9485 156.149 4.8478  147.751 11.922  161.904 8.1699  120.672 4.9400 126.847 3.2204 -6.175186      5.896947  
1 1 1 -11 16 11 o 52.665  1.4788 27.957  1.0784  29.005  1.9550  26.667  2.4052  53.791  1.8172 51.538  2.3334 2.253216       2.957505  
1 1 1 -11 16 12 o 44.533  1.3136 19.900  0.8265  20.732  1.6431  19.058  1.6631  45.473  1.8066 43.593  1.9076 1.880409       2.627289  
1 1 1 -11 16 13 o 52.725  1.6383 27.969  1.2204  28.710  2.4044  27.205  2.4781  53.443  2.2495 52.007  2.3825 1.435608       3.276675  
1 1 1 -11 16 14 o 48.756  1.6879 23.999  1.1610  22.417  2.3441  25.551  2.3004  47.145  2.4861 50.366  2.2837 -3.220543      3.375779  
1 1 1 -11 16 15 o 8.7578  1.3622 0.7985  0.1533  0.7246  0.4175  0.8414  0.2423  8.3593  2.3814 9.1563  1.3234 -0.7969818     2.724455  
1 1 1 -11 16 16 o 5.9303  1.4364 0.3150  0.1432  0.4372  0.3320  0.2224  0.2518  6.6796  2.1723 5.1810  1.8799 1.498554       2.872829  
1 1 1 -11 16 17 o 20.796  1.6510 4.3760  0.4509  4.5575  1.1697  4.2621  0.7337  21.063  2.7767 20.529  1.7870 0.5339088      3.302087  
1 1 1 -11 16 18 o 12.573  1.9696 1.4682  0.2360  2.1303  1.0467  1.2755  0.3046  13.900  3.6990 11.245  1.3546 2.655437       3.939224  
1 1 1 -11 16 19 o 19.783  1.7907 4.0618  0.4432  4.1954  1.2387  3.9873  0.6902  19.810  3.1265 19.756  1.7467 0.5345726E-01  3.581373  
1 1 1 -11 16 20 o 25.546  1.8632 7.0954  0.6284  6.3709  1.5175  7.6074  1.0724  24.048  3.1553 27.044  1.9827 -2.996277      3.726494  
1 1 1 -11 16 21 o 16.542  1.7761 3.1441  0.3630  2.4797  0.8848  3.6064  0.6156  14.480  3.1435 18.605  1.6544 -4.124197      3.552221  
1 1 1 -11 16 22 o 7.3464  1.6682 0.5791  0.1755  0.7834  0.5308  0.4782  0.2621  8.1455  2.7466 6.5474  1.8941 1.598067       3.336345  
1 1 1 -11 16 23 o 9.0414  2.4121 0.0000  0.0000  ?       ?       1.0271  0.4444  ?       ?      9.0414  2.4121 ?              ?         
1 1 1 -11 17 1  o 97.968  2.2597 96.508  3.1288  96.406  6.1291  96.614  6.3915  97.926  3.1295 98.009  3.2607 -0.8341980E-01 4.519454  
1 1 1 -11 17 2  f 108.599 1.3263 117.788 1.9523  115.942 3.3270  120.409 4.7246  107.606 1.5459 109.592 2.1555 -1.985931      2.652579  
1 1 1 -11 17 3  o 44.393  1.1662 19.694  0.7282  19.042  1.3609  20.444  1.5663  43.609  1.5604 45.178  1.7335 -1.569412      2.332336  
1 1 1 -11 17 4  o 37.942  1.1663 14.417  0.6253  13.567  1.2318  15.295  1.2700  36.804  1.6734 39.080  1.6249 -2.275208      2.332540  
1 1 1 -11 17 5  o 50.502  1.4931 25.531  1.0520  25.170  1.9126  25.971  2.3378  50.119  1.9080 50.886  2.2971 -0.7671432     2.986167  
1 1 1 -11 17 6  o 42.747  1.2803 18.387  0.7668  19.493  1.4551  17.155  1.6210  44.118  1.6491 41.376  1.9589 2.742500       2.560574  
1 1 1 -11 17 7  f 60.202  1.5535 36.384  1.2755  36.652  2.2144  36.021  3.0085  60.487  1.8305 59.917  2.5105 0.5697937      3.107019  
1 1 1 -11 17 8  o 73.127  1.7849 53.720  1.8263  54.154  3.3789  53.209  3.9747  73.472  2.2994 72.781  2.7306 0.6907425      3.569774  
1 1 1 -11 17 9  o 95.618  2.3980 92.232  3.2079  94.135  5.9604  90.013  6.9467  96.746  3.0804 94.489  3.6759 2.256676       4.795999  
1 1 1 -11 17 10 o 35.401  1.2921 12.571  0.6453  11.368  1.2711  13.812  1.3108  33.676  1.8873 37.126  1.7653 -3.449558      2.584203  
1 1 1 -11 17 11 o 122.338 2.5144 151.208 4.3375  149.658 9.0393  152.638 8.3390  121.680 3.7144 122.995 3.3900 -1.315239      5.028741  
1 1 1 -11 17 12 o 83.167  2.0510 69.747  2.4064  73.272  4.7268  66.091  4.9018  85.336  2.7695 80.998  3.0259 4.337914       4.102002  
1 1 1 -11 17 13 o 47.792  1.4079 22.930  0.9355  23.157  2.1003  22.748  1.6867  47.981  2.1887 47.603  1.7716 0.3778954      2.815835  
1 1 1 -11 17 14 o 88.359  2.9636 80.166  3.6782  80.006  6.8960  80.350  7.8829  88.420  3.8995 88.298  4.4638 0.1224594      5.927222  
1 1 1 -11 17 15 o 8.8426  1.3675 0.8065  0.1464  0.7736  0.4439  0.8227  0.2184  8.6290  2.4547 9.0562  1.2060 -0.4271898     2.734938  
1 1 1 -11 17 16 o 27.018  1.5194 7.3912  0.5397  7.4761  1.3849  7.3370  0.8843  27.064  2.5587 26.973  1.6393 0.9135056E-01  3.038756  
1 1 1 -11 17 17 o 16.357  1.6572 2.4575  0.3044  3.5541  1.0974  2.0366  0.4212  18.509  2.9644 14.204  1.4826 4.304601       3.314442  
1 1 1 -11 17 18 o 11.912  1.8035 1.3856  0.2539  1.9073  0.8264  1.1544  0.3664  13.173  3.1705 10.651  1.7201 2.521903       3.607037  
1 1 1 -11 17 19 o 31.722  1.5705 10.361  0.6829  11.182  1.6281  9.7673  1.1764  32.637  2.4942 30.807  1.9093 1.830227       3.141065  
1 1 1 -11 17 20 o 13.727  1.8278 2.1306  0.3261  1.6554  0.7703  2.4796  0.5656  11.992  3.1650 15.461  1.8292 -3.469239      3.655592  
1 1 1 -11 17 21 o 7.3760  1.8418 0.5148  0.2102  0.9259  0.6468  0.3168  0.3114  8.9658  3.0320 5.7861  2.0917 3.179771       3.683520  
1 1 1 -11 17 22 o 21.802  2.9977 0.0000  0.0000  ?       ?       5.8641  1.3071  ?       ?      21.802  2.9977 ?              ?         
1 1 1 -11 18 1  o 59.269  1.5438 35.380  1.2762  33.482  2.7663  37.006  2.3694  57.770  2.3942 60.768  1.9495 -2.997719      3.087546  
1 1 1 -11 18 2  o 26.020  1.4705 6.6202  0.5267  8.1553  1.2785  5.5447  0.8957  28.517  2.2416 23.523  1.9038 4.994053       2.940971  
1 1 1 -11 18 3  o 37.122  1.3147 13.812  0.6890  12.652  1.3543  15.013  1.4027  35.533  1.9057 38.711  1.8117 -3.178619      2.629460  
1 1 1 -11 18 4  o 35.533  1.4430 12.614  0.7208  12.031  1.3384  13.296  1.5620  34.649  1.9313 36.417  2.1446 -1.767197      2.886097  
1 1 1 -11 18 5  f 80.517  2.0881 65.547  2.3199  68.585  4.1843  61.768  5.2063  82.674  2.5306 78.361  3.3220 4.313034       4.176111  
1 1 1 -11 18 6  o 97.831  1.6031 96.081  2.2042  94.231  4.6783  97.729  4.1681  96.922  2.4134 98.740  2.1106 -1.818817      3.206142  
1 1 1 -11 18 7  o 112.970 1.8254 128.167 2.8583  127.809 6.4564  128.451 5.1288  112.777 2.8624 113.163 2.2661 -0.3853760     3.650867  
1 1 1 -11 18 8  o 62.300  1.9879 38.998  1.7346  39.044  3.7720  38.958  3.2115  62.310  3.0268 62.290  2.5778 0.2068329E-01  3.975774  
1 1 1 -11 18 9  o 91.366  2.1490 83.897  2.7747  87.183  5.7222  80.803  5.3866  93.096  3.0733 89.636  3.0047 3.459335       4.298072  
1 1 1 -11 18 10 o 104.656 2.8979 110.195 4.1096  106.733 6.9720  115.164 10.010  102.872 3.3887 106.441 4.7020 -3.568565      5.795846  
1 1 1 -11 18 11 o 47.699  1.2521 23.053  0.8084  24.333  1.4094  21.331  1.8959  49.289  1.4298 46.109  2.0559 3.179581       2.504152  
1 1 1 -11 18 12 o 77.235  2.2125 60.829  2.1806  62.553  3.4987  57.978  5.7882  78.892  2.2174 75.577  3.8293 3.314575       4.425031  
1 1 1 -11 18 13 o 36.795  1.7880 13.404  0.8615  12.562  1.3805  14.802  2.2912  35.350  1.9527 38.239  2.9958 -2.888531      3.576020  
1 1 1 -11 18 14 o 67.961  2.2491 46.902  2.0654  48.250  5.0338  45.965  3.5025  68.567  3.6707 67.355  2.6000 1.212013       4.498203  
1 1 1 -11 18 15 o 44.483  1.6925 20.052  1.0616  20.386  2.2318  19.749  2.0248  44.810  2.4903 44.155  2.2929 0.6553459      3.385079  
1 1 1 -11 18 16 o 41.324  2.1214 17.028  1.1559  20.454  3.0974  14.989  1.8441  44.309  3.4952 38.338  2.4050 5.971283       4.242729  
1 1 1 -11 18 17 o 26.293  1.4788 6.8246  0.5030  8.0415  1.3911  6.1354  0.7879  27.962  2.4875 24.625  1.5999 3.336668       2.957619  
1 1 1 -11 18 18 o 26.775  1.5862 7.2136  0.5434  8.2053  1.5137  6.6582  0.8477  27.977  2.7052 25.573  1.6573 2.404633       3.172474  
1 1 1 -11 18 19 o 12.416  1.8352 1.6710  0.3077  1.8704  0.7001  1.5146  0.5488  13.018  2.7717 11.815  2.4061 1.202710       3.670323  
1 1 1 -11 18 20 o 17.618  1.5389 3.3361  0.3723  2.5361  0.7581  4.1079  0.7315  15.370  2.4663 19.865  1.8412 -4.494975      3.077753  
1 1 1 -11 18 21 o 10.267  2.0905 1.2247  0.2923  1.5127  0.8520  1.0743  0.4450  10.854  3.4753 9.6795  2.3245 1.174615       4.181046  
1 1 1 -11 18 22 o 9.7587  1.8865 1.0844  0.2236  1.6654  0.7689  0.8462  0.3154  10.921  3.2680 8.5962  1.8857 2.324855       3.773041  
1 1 1 -11 19 1  o 95.647  1.6023 92.128  1.7660  90.675  5.5240  92.810  2.5960  95.004  2.9073 96.290  1.3480 -1.286308      3.204571  
1 1 1 -11 19 2  o 42.153  1.2286 17.769  0.7294  18.340  1.5534  17.264  1.3752  42.787  1.8153 41.518  1.6561 1.268337       2.457225  
1 1 1 -11 19 3  o 142.592 1.8498 202.357 3.5594  194.546 5.9813  213.837 8.7907  139.307 2.1468 145.877 3.0131 -6.569199      3.699617  
1 1 1 -11 19 4  o 52.272  1.3573 27.394  1.0017  27.949  1.9540  26.810  2.0554  52.819  1.8498 51.725  1.9869 1.094036       2.714652  
1 1 1 -11 19 5  o 121.414 2.1699 146.910 3.3216  143.600 5.1773  152.833 9.2667  119.680 2.1630 123.147 3.7624 -3.467842      4.339869  
1 1 1 -11 19 6  o 84.414  1.6900 72.074  1.9231  68.239  4.5909  74.838  3.3095  82.414  2.7853 86.414  1.9149 -3.999268      3.380011  
1 1 1 -11 19 7  o 43.717  1.2668 19.162  0.7825  18.349  1.5739  19.966  1.5560  42.792  1.8390 44.641  1.7428 -1.849503      2.533667  
1 1 1 -11 19 8  o 8.6004  1.7676 0.7566  0.2280  0.8001  0.4522  0.7124  0.4598  8.8065  2.4689 8.3944  2.5302 0.4120102      3.535176  
1 1 1 -11 19 9  o 18.967  1.4897 3.6116  0.3991  3.5146  0.8132  3.7050  0.7837  18.715  2.1725 19.219  2.0389 -0.5039520     2.979409  
1 1 1 -11 19 10 o 24.895  1.4694 6.2524  0.5106  5.8345  1.0974  6.6160  0.9550  24.105  2.2763 25.686  1.8589 -1.581314      2.938859  
1 1 1 -11 19 11 o 36.328  1.5109 13.094  0.7534  12.187  1.2948  14.356  1.8020  34.858  1.8572 37.798  2.3837 -2.940002      3.021767  
1 1 1 -11 19 12 o 51.209  1.5077 26.550  1.0470  27.480  1.8176  25.285  2.4697  52.323  1.7369 50.095  2.4650 2.228790       3.015480  
1 1 1 -11 19 13 o 61.357  2.0551 38.047  1.7717  36.917  3.2969  39.359  3.8300  60.420  2.7283 62.293  3.0741 -1.873047      4.110227  
1 1 1 -11 19 14 o 27.413  1.3023 7.5645  0.5026  7.6506  1.0669  7.4877  0.9503  27.550  1.9363 27.276  1.7420 0.2743626      2.604554  
1 1 1 -11 19 15 o 37.378  1.6086 14.154  0.8485  15.109  1.7881  13.292  1.6147  38.564  2.3183 36.192  2.2307 2.371502       3.217238  
1 1 1 -11 19 16 o 36.835  1.8906 13.703  0.8979  14.876  2.4364  13.018  1.4219  37.851  3.2185 35.820  1.9848 2.030346       3.781275  
1 1 1 -11 19 17 o 47.293  2.5571 23.661  1.6533  24.935  3.9316  22.736  2.8530  47.976  4.0974 46.610  3.0605 1.365437       5.114254  
1 1 1 -11 19 18 o 20.817  1.6748 4.3608  0.4724  5.4628  1.2029  3.6481  0.7779  22.817  2.6358 18.817  2.0669 4.000195       3.349595  
1 1 1 -11 19 19 o 26.035  2.1091 0.0000  0.0000  ?       ?       7.0796  1.0982  ?       ?      26.035  2.1091 ?              ?         
1 1 1 -11 19 20 o 8.3902  1.5600 0.7849  0.1899  0.6334  0.3945  0.9256  0.3661  7.6051  2.3541 9.1753  2.0475 -1.570183      3.119956  
1 1 1 -11 19 21 o 9.8746  1.4871 1.1470  0.2149  0.4919  0.4456  1.7574  0.4152  6.8655  2.4999 12.884  1.6115 -6.018073      2.974278  
1 1 1 -11 19 22 o 14.436  1.8809 0.0000  0.0000  ?       ?       2.3310  0.5431  ?       ?      14.436  1.8809 ?              ?         
1 1 1 -11 20 1  o 42.535  1.2641 18.179  0.7525  18.830  1.4072  17.430  1.6172  43.363  1.6226 41.708  1.9387 1.655376       2.528137  
1 1 1 -11 20 2  o 89.293  1.6683 77.396  1.7187  73.038  2.4800  87.234  5.5984  85.414  1.4518 93.173  3.0043 -7.759277      3.336698  
1 1 1 -11 20 3  o 75.153  1.4771 56.497  1.5198  57.430  3.5807  55.809  2.6404  75.665  2.3661 74.641  1.7688 1.024254       2.954157  
1 1 1 -11 20 4  o 92.366  1.7507 86.304  2.2010  81.221  5.1242  90.132  3.8583  89.909  2.8497 94.823  2.0345 -4.914345      3.501364  
1 1 1 -11 20 5  o 99.531  2.2496 98.954  3.1121  106.477 7.1228  93.117  5.5269  102.808 3.4641 96.253  2.8710 6.555496       4.499189  
1 1 1 -11 20 6  o 75.287  1.8559 56.881  1.9234  56.630  3.3886  57.210  4.4485  75.136  2.2549 75.438  2.9484 -0.3012238     3.711881  
1 1 1 -11 20 7  o 87.699  2.0614 77.334  2.5204  77.552  4.5983  77.069  5.5773  87.880  2.6163 87.518  3.1864 0.3617935      4.122851  
1 1 1 -11 20 8  o 11.132  1.5855 1.3579  0.2370  0.7609  0.5375  1.8288  0.4239  8.7531  2.7557 13.512  1.5688 -4.758475      3.170969  
1 1 1 -11 20 9  o 30.435  1.2741 9.2579  0.5454  9.7653  1.1779  8.8204  1.0158  31.206  1.8872 29.665  1.7121 1.540737       2.548139  
1 1 1 -11 20 10 o 36.173  1.7390 13.096  0.8816  12.511  1.6154  13.800  1.9407  35.298  2.2883 37.048  2.6191 -1.750141      3.477920  
1 1 1 -11 20 11 o 95.481  2.1114 91.543  2.7213  95.112  6.6767  89.088  4.5936  96.888  3.4456 94.075  2.4415 2.812569       4.222868  
1 1 1 -11 20 12 o 34.065  1.2905 11.650  0.5897  11.703  1.4522  11.613  0.9928  34.103  2.1292 34.027  1.4589 0.7593918E-01  2.581029  
1 1 1 -11 20 13 o 46.964  1.3665 22.137  0.8786  21.675  1.5227  22.768  2.0769  46.434  1.6397 47.493  2.1865 -1.058868      2.733008  
1 1 1 -11 20 14 o 36.361  1.6370 13.250  0.8050  14.227  1.9857  12.585  1.3537  37.402  2.6545 35.319  1.9164 2.083595       3.274024  
1 1 1 -11 20 15 o 30.762  1.1908 9.5539  0.5180  9.5158  1.0405  9.5916  1.0316  30.699  1.6946 30.825  1.6733 -0.1257534     2.381505  
1 1 1 -11 20 16 o 31.195  2.1168 9.9044  0.8231  11.017  2.3707  9.3126  1.2609  32.181  3.6834 30.209  2.0871 1.972113       4.233598  
1 1 1 -11 20 17 o 26.793  1.7313 7.2893  0.6062  8.1906  1.6201  6.7504  0.9687  27.889  2.9045 25.696  1.8849 2.193205       3.462504  
1 1 1 -11 20 18 o 24.723  2.1178 6.6609  0.6655  6.0992  1.7286  7.0125  1.0821  23.422  3.6901 26.023  2.0791 -2.601337      4.235521  
1 1 1 -11 20 19 o 22.499  2.5313 5.9967  0.6558  5.1440  1.8243  6.4753  1.0237  20.133  4.6253 24.866  2.0585 -4.733204      5.062651  
1 1 1 -11 20 20 o 16.772  2.0298 3.2274  0.3898  3.2389  1.1613  3.2217  0.5867  16.007  3.6989 17.536  1.6728 -1.529577      4.059543  
1 1 1 -11 20 21 o 19.691  3.3014 6.1875  0.9083  5.6809  2.0333  6.5965  1.6416  17.556  5.3268 21.825  3.9016 -4.268612      6.602865  
1 1 1 -11 20 22 o 5.2442  1.8886 0.0000  0.0000  ?       ?       0.2920  0.2537  ?       ?      5.2442  1.8886 ?              ?         
1 1 1 -11 21 1  o 9.9000  1.3810 0.9994  0.1896  1.2139  0.4005  0.8066  0.3601  11.007  1.8194 8.7934  2.0781 2.213260       2.761986  
1 1 1 -11 21 2  o 48.226  1.3647 23.317  0.9280  23.163  1.9371  23.459  1.7815  48.068  2.0150 48.384  1.8410 -0.3164635     2.729353  
1 1 1 -11 21 3  o 66.185  1.7483 43.756  1.6287  38.295  3.0447  50.039  3.5022  61.767  2.4646 70.604  2.4802 -8.837204      3.496512  
1 1 1 -11 21 4  o 57.022  1.5274 32.588  1.2308  33.544  2.5346  31.686  2.3926  57.831  2.1914 56.212  2.1282 1.619286       3.054715  
1 1 1 -11 21 5  o 78.106  1.8237 61.619  1.9411  58.833  4.5291  63.709  3.3972  76.502  2.9601 79.709  2.1310 -3.207428      3.647367  
1 1 1 -11 21 6  o 109.881 2.2922 121.426 3.4631  122.352 8.0378  120.725 6.0848  110.152 3.6485 109.609 2.7757 0.5428009      4.584332  
1 1 1 -11 21 7  o 27.987  1.3278 7.8691  0.5236  7.4506  1.0773  8.2649  1.0188  27.258  1.9761 28.716  1.7740 -1.458790      2.655579  
1 1 1 -11 21 8  o 40.032  1.1802 16.066  0.6675  15.818  1.3623  16.304  1.3088  39.727  1.7145 40.337  1.6223 -0.6106644     2.360397  
1 1 1 -11 21 9  f 85.535  2.2638 73.781  2.7189  74.252  5.0997  73.244  5.8240  85.874  2.9693 85.195  3.4181 0.6792984      4.527672  
1 1 1 -11 21 10 o 38.950  1.2276 15.287  0.6685  16.118  1.2553  14.341  1.4300  40.098  1.5653 37.801  1.8915 2.296871       2.455139  
1 1 1 -11 21 11 o 34.375  1.3902 12.018  0.6511  12.853  1.1551  10.939  1.4926  35.789  1.6137 32.962  2.2641 2.827602       2.780308  
1 1 1 -11 21 12 o 54.679  1.7833 30.252  1.3762  31.983  2.7240  28.485  2.7812  56.285  2.4199 53.074  2.6201 3.210815       3.566615  
1 1 1 -11 21 13 o 34.374  1.4698 11.795  0.6992  13.031  1.6344  10.871  1.2219  35.899  2.2763 32.849  1.8598 3.050858       2.939518  
1 1 1 -11 21 14 o 43.109  1.5581 18.818  0.9449  19.418  2.0271  18.294  1.7699  43.719  2.3183 42.499  2.0823 1.220100       3.116205  
1 1 1 -11 21 15 o 36.504  1.5489 13.325  0.7786  15.375  1.8663  11.857  1.3359  38.809  2.4045 34.199  1.9531 4.610023       3.097797  
1 1 1 -11 21 16 o 49.977  2.4802 25.994  1.7082  29.708  4.0694  23.308  2.9438  52.722  3.8593 47.231  3.1164 5.491055       4.960462  
1 1 1 -11 21 17 o 8.8252  1.7614 0.7239  0.1935  1.2862  0.6559  0.4885  0.2745  10.840  2.9482 6.8107  1.9283 4.029064       3.522762  
1 1 1 -11 21 18 o 14.655  1.6119 2.2709  0.2866  2.3143  0.7952  2.2465  0.4481  14.477  2.8479 14.833  1.5105 -0.3566170     3.223711  
1 1 1 -11 21 19 o 24.036  2.3733 6.8543  0.7027  5.3484  1.6814  7.9353  1.2071  20.731  4.2019 27.340  2.2076 -6.608662      4.746512  
1 1 1 -11 21 20 o 16.697  1.9605 3.3617  0.3956  2.7045  1.0137  3.7824  0.6489  14.499  3.5251 18.896  1.7171 -4.396868      3.921057  
1 1 1 -11 21 21 o 12.789  1.8253 2.1189  0.3015  1.4267  0.7520  2.5821  0.5032  10.124  3.2675 15.453  1.6280 -5.329037      3.650576  
1 1 1 -11 22 1  o 116.664 2.0486 136.774 3.3789  135.464 6.6437  138.130 6.8758  116.103 2.8611 117.225 2.9327 -1.122215      4.097202  
1 1 1 -11 22 2  o 6.1675  1.4440 0.3614  0.1467  0.3723  0.2987  0.3509  0.2881  6.2469  2.0606 6.0881  2.0235 0.1587420      2.888025  
1 1 1 -11 22 3  o 86.113  1.9216 74.629  2.3326  70.649  4.7838  78.417  4.5524  83.848  2.8526 88.378  2.5755 -4.529381      3.843287  
1 1 1 -11 22 4  o 90.470  2.2950 82.220  2.8657  83.652  6.5996  81.121  5.0651  91.093  3.6225 89.847  2.8188 1.245872       4.589957  
1 1 1 -11 22 5  o 82.941  2.3242 69.229  2.7110  70.373  5.8027  68.227  5.0881  83.548  3.4727 82.333  3.0899 1.214226       4.648334  
1 1 1 -11 22 6  o 90.126  1.8119 80.999  2.2071  85.215  5.4233  78.106  3.7218  92.019  2.9469 88.233  2.1091 3.785339       3.623840  
1 1 1 -11 22 7  o 35.467  1.2795 12.586  0.6398  12.054  1.2108  13.181  1.3567  34.677  1.7457 36.256  1.8710 -1.578365      2.558962  
1 1 1 -11 22 8  o 61.029  1.7959 37.429  1.5498  37.947  3.1382  36.923  3.0618  61.445  2.5536 60.613  2.5257 0.8316689      3.591702  
1 1 1 -11 22 9  o 65.223  1.4770 42.476  1.3492  39.799  2.4552  45.741  2.9952  62.973  1.9494 67.474  2.2195 -4.501389      2.954036  
1 1 1 -11 22 10 o 54.987  1.6203 30.904  1.1705  32.678  1.9587  28.269  2.9090  57.058  1.7164 52.916  2.7487 4.142239       3.240549  
1 1 1 -11 22 11 o 28.825  1.2623 8.3799  0.5054  8.0382  1.1179  8.6619  0.9225  28.271  1.9771 29.379  1.5700 -1.107044      2.524638  
1 1 1 -11 22 12 f 24.413  1.3271 6.0012  0.4509  6.0229  1.0066  5.9836  0.8167  24.436  2.0597 24.391  1.6742 0.4428291E-01  2.654297  
1 1 1 -11 22 13 o 24.872  1.1207 6.2356  0.3917  6.0569  0.8286  6.3958  0.7430  24.523  1.6894 25.221  1.4730 -0.6985073     2.241413  
1 1 1 -11 22 14 o 62.686  2.8025 41.325  2.4806  44.697  5.1625  38.207  4.7750  65.144  3.9624 60.228  3.9641 4.916180       5.604907  
1 1 1 -11 22 15 o 34.790  1.3860 12.359  0.6782  13.124  1.3131  11.541  1.4025  35.948  1.8264 33.631  2.0851 2.316139       2.771908  
1 1 1 -11 22 16 o 6.9226  1.3457 0.5053  0.1361  0.5467  0.2669  0.4622  0.2777  7.1842  1.8476 6.6611  1.9571 0.5230265      2.691426  
1 1 1 -11 22 17 o 22.362  1.2666 5.1427  0.3823  5.0205  0.9172  5.2300  0.6554  22.039  2.0809 22.686  1.4445 -0.6473484     2.533117  
1 1 1 -11 22 18 o 11.455  1.5558 1.4651  0.2293  1.1183  0.5594  1.7059  0.3886  10.006  2.7230 12.904  1.5056 -2.897835      3.111583  
1 1 1 -11 22 19 o 6.1215  1.5970 0.3292  0.1615  0.3443  0.5099  0.3222  0.2363  6.6405  2.6161 5.6024  1.8325 1.038030       3.194091  
1 1 1 -11 22 20 o 15.221  2.3641 2.9851  0.4947  3.1368  0.9465  2.8189  1.0364  15.911  3.0844 14.532  3.5838 1.378734       4.728295  
1 1 1 -11 22 21 o 6.4106  1.5138 0.4688  0.1635  0.3643  0.3267  0.5734  0.3271  5.8609  2.1401 6.9602  2.1416 -1.099318      3.027644  
1 1 1 -11 23 1  o 104.522 1.7186 107.782 1.6660  113.432 6.9364  105.996 2.1927  106.128 3.2679 102.915 1.0653 3.212677       3.437181  
1 1 1 -11 23 2  o 88.690  1.6092 79.321  1.5663  77.975  5.2205  79.899  2.2377  88.042  2.9648 89.339  1.2524 -1.296524      3.218440  
1 1 1 -11 23 3  o 68.247  1.6886 46.852  1.5452  46.288  3.7878  47.240  2.6099  67.850  2.7913 68.644  1.9010 -0.7946777     3.377144  
1 1 1 -11 23 4  o 25.526  1.3330 6.5349  0.4810  6.3215  0.9636  6.7476  0.9603  25.109  1.9189 25.944  1.8508 -0.8347340     2.666033  
1 1 1 -11 23 5  o 119.486 1.6521 143.153 2.6854  144.673 6.4166  142.059 4.6182  119.954 2.6746 119.018 1.9401 0.9359589      3.304194  
1 1 1 -11 23 6  o 69.619  1.5685 48.604  1.5378  49.697  3.2697  47.634  2.9032  70.344  2.3240 68.895  2.1070 1.448975       3.136959  
1 1 1 -11 23 7  o 51.985  1.4033 27.106  1.0296  27.072  1.9861  27.142  2.1381  51.957  1.9113 52.013  2.0553 -0.5602646E-01 2.806665  
1 1 1 -11 23 8  o 65.351  1.3918 42.647  1.2527  44.508  2.9270  41.255  2.1899  66.561  2.1987 64.141  1.7071 2.419975       2.783624  
1 1 1 -11 23 9  o 53.626  1.3682 28.918  1.0330  29.433  1.9719  28.353  2.1694  54.141  1.8211 53.110  2.0424 1.030956       2.736363  
1 1 1 -11 23 10 o 63.403  1.9723 40.605  1.7632  39.856  3.3575  41.433  3.7130  62.817  2.6724 63.990  2.9013 -1.173096      3.944510  
1 1 1 -11 23 11 o 51.220  1.5952 26.500  1.1521  26.384  2.4072  26.606  2.2096  51.091  2.3558 51.350  2.1515 -0.2595139     3.190399  
1 1 1 -11 23 12 o 68.187  2.3480 47.675  2.2407  47.501  4.8760  47.822  4.1457  67.932  3.5889 68.443  3.0286 -0.5105743     4.696026  
1 1 1 -11 23 13 o 17.183  1.1908 2.8434  0.2692  3.6431  0.7373  2.3834  0.4241  18.974  1.9428 15.392  1.3776 3.581987       2.381695  
1 1 1 -11 23 14 f 6.1779  1.3743 0.3783  0.1307  0.3730  0.3206  0.3819  0.2206  6.2851  2.1346 6.0707  1.7317 0.2143817      2.748659  
1 1 1 -11 23 15 o 28.702  1.6764 8.4818  0.6755  7.9777  1.4164  8.9414  1.2912  27.829  2.5448 29.576  2.1829 -1.747477      3.352779  
1 1 1 -11 23 16 o 23.767  1.4051 5.7956  0.4698  5.8580  1.0011  5.7404  0.8853  23.852  2.0986 23.682  1.8691 0.1700783      2.810253  
1 1 1 -11 23 17 o 25.073  1.9148 6.6400  0.6228  6.9700  1.6439  6.4387  1.0026  25.222  3.2590 24.925  2.0112 0.2971573      3.829609  
1 1 1 -11 23 18 o 24.272  2.3030 6.4048  0.6917  7.3925  2.0098  5.8865  1.0547  24.953  4.0272 23.591  2.2354 1.362118       4.606000  
1 1 1 -11 23 19 o 7.1436  1.5358 0.5560  0.1668  0.4275  0.4544  0.6305  0.2635  6.7052  2.5115 7.5820  1.7683 -0.8768291     3.071579  
1 1 1 -11 23 20 o 11.120  1.4419 1.3786  0.2212  1.1886  0.4093  1.6019  0.4813  10.199  2.0788 12.040  1.9987 -1.841398      2.883812  
1 1 1 -11 23 21 o 15.344  2.7817 0.0000  0.0000  ?       ?       3.1328  0.8222  ?       ?      15.344  2.7817 ?              ?         
1 1 1 -11 24 1  o 45.527  1.6269 20.860  1.0436  22.088  2.0376  19.570  2.1391  46.914  2.1716 44.139  2.4231 2.774712       3.253858  
1 1 1 -11 24 2  o 116.674 1.2982 134.291 1.7623  142.699 5.5743  130.404 2.5769  119.208 2.3381 114.139 1.1289 5.068703       2.596312  
1 1 1 -11 24 3  o 64.323  1.4390 41.324  1.2732  42.862  2.9800  40.177  2.2230  65.337  2.2805 63.309  1.7557 2.027996       2.878021  
1 1 1 -11 24 4  o 107.753 2.4683 117.261 3.7601  115.368 7.5820  119.124 7.4595  106.873 3.5472 108.632 3.4334 -1.759789      4.936683  
1 1 1 -11 24 5  o 68.026  1.7247 46.519  1.6492  46.927  3.1118  46.058  3.5089  68.364  2.2759 67.687  2.5920 0.6764908      3.449375  
1 1 1 -11 24 6  o 151.307 2.6019 231.568 5.5624  243.936 11.159  219.275 11.091  155.377 3.5910 147.238 3.7663 8.139099       5.203858  
1 1 1 -11 24 7  o 85.533  2.4639 73.858  2.8255  75.140  6.9869  72.987  4.7439  85.968  4.0637 85.099  2.7873 0.8690109      4.927714  
1 1 1 -11 24 8  o 35.144  1.3161 12.420  0.6507  12.126  1.3710  12.686  1.2385  34.738  1.9734 35.550  1.7419 -0.8123817     2.632187  
1 1 1 -11 24 9  o 41.254  1.4992 17.220  0.8207  16.662  2.0404  17.596  1.3729  40.640  2.5103 41.869  1.6396 -1.229412      2.998335  
1 1 1 -11 24 10 o 77.815  1.6239 61.207  1.7444  61.683  3.1065  60.597  3.9783  78.255  1.9849 77.375  2.5708 0.8805847      3.247882  
1 1 1 -11 24 11 o 33.829  1.4727 11.556  0.6990  11.616  1.3066  11.487  1.5033  33.946  1.9245 33.711  2.2297 0.2350235      2.945399  
1 1 1 -11 24 12 o 35.517  1.5187 12.818  0.7564  12.233  1.6058  13.338  1.4300  34.712  2.3130 36.322  1.9685 -1.609882      3.037300  
1 1 1 -11 24 13 o 48.013  2.4895 23.969  1.5177  24.296  4.1200  23.778  2.4028  47.778  4.3117 48.248  2.4901 -0.4701996     4.979080  
1 1 1 -11 24 14 o 18.933  1.1847 3.5698  0.3093  4.1335  0.7385  3.1635  0.5323  20.173  1.8305 17.693  1.5043 2.480682       2.369313  
1 1 1 -11 24 15 f 20.788  1.4887 4.4513  0.3874  4.3998  1.0701  4.4805  0.6071  20.546  2.6042 21.031  1.4434 -0.4853058     2.977459  
1 1 1 -11 24 16 o 14.343  1.1311 2.1187  0.2253  1.8707  0.4809  2.3374  0.4239  13.512  1.7794 15.174  1.3970 -1.661729      2.262262  
1 1 1 -11 24 17 o 26.031  2.5225 7.7963  0.8321  7.2581  2.0542  8.1627  1.3987  24.411  4.3652 27.651  2.5292 -3.240118      5.044960  
1 1 1 -11 24 18 o 7.3384  1.3763 0.5855  0.1545  0.2740  0.4101  0.7737  0.2478  6.0119  2.3523 8.6650  1.4296 -2.653094      2.752620  
1 1 1 -11 24 19 o 16.473  2.1282 0.0000  0.0000  ?       ?       2.9813  0.7012  ?       ?      16.473  2.1282 ?              ?         
1 1 1 -11 24 20 o 7.6484  1.6112 0.7032  0.1956  0.4816  0.4109  0.9045  0.3734  6.5717  2.3999 8.7251  2.1505 -2.153495      3.222463  
1 1 1 -11 25 1  o 50.990  1.5695 26.474  1.0925  23.499  2.4681  28.836  1.9601  48.352  2.5523 53.629  1.8275 -5.276646      3.139059  
1 1 1 -11 25 2  o 136.355 2.1572 186.735 4.1354  196.018 8.9439  178.752 7.6919  139.445 3.2070 133.264 2.8860 6.181564       4.314323  
1 1 1 -11 25 3  f 84.308  1.8207 70.793  2.1093  76.193  5.0038  66.858  3.6465  87.008  2.8755 81.608  2.2341 5.400444       3.641396  
1 1 1 -11 25 4  o 105.477 2.5833 112.515 3.8422  113.795 7.3906  111.129 8.0025  106.154 3.4811 104.800 3.8180 1.354179       5.166698  
1 1 1 -11 25 5  o 36.510  1.6739 13.250  0.7922  12.786  1.2647  14.029  2.1202  35.705  1.7710 37.315  2.8410 -1.610512      3.347766  
1 1 1 -11 25 6  o 33.792  1.3181 11.698  0.5919  10.261  1.4164  12.729  1.0168  31.946  2.2169 35.638  1.4265 -3.691717      2.636194  
1 1 1 -11 25 7  o 71.757  1.6357 51.779  1.6564  53.709  3.4749  50.020  3.1652  73.019  2.3794 70.495  2.2450 2.524132       3.271373  
1 1 1 -11 25 8  o 111.422 2.6872 128.597 3.9536  117.113 9.6880  136.515 6.6795  106.680 4.5407 116.165 2.8750 -9.485008      5.374336  
1 1 1 -11 25 9  o 37.552  1.7312 14.281  0.9117  13.897  1.9502  14.617  1.7121  37.046  2.6321 38.057  2.2494 -1.010880      3.462367  
1 1 1 -11 25 10 o 4.6119  1.1862 0.1656  0.0912  0.2475  0.2594  0.1212  0.1406  5.3647  1.9120 3.8591  1.4044 1.505615       2.372362  
1 1 1 -11 25 11 o 76.847  3.1671 62.277  3.3832  61.357  7.5068  63.031  6.1589  75.905  4.9449 77.790  3.9587 -1.884827      6.334271  
1 1 1 -11 25 12 o 28.156  1.1570 7.9480  0.4490  8.3950  1.0501  7.6142  0.7843  28.813  1.8223 27.499  1.4260 1.313404       2.313924  
1 1 1 -11 25 13 o 39.516  1.6527 15.988  0.9232  15.882  1.8727  16.091  1.8208  39.371  2.3783 39.662  2.2954 -0.2903976     3.305337  
1 1 1 -11 25 14 o 22.208  1.1424 4.9753  0.3506  5.1893  0.8100  4.8120  0.6183  22.593  1.7926 21.824  1.4165 0.7697563      2.284755  
1 1 1 -11 25 15 o 13.496  1.3047 1.8357  0.2390  2.0408  0.5898  1.6960  0.4018  14.076  2.0952 12.916  1.5553 1.159137       2.609380  
1 1 1 -11 25 16 o 19.278  1.3870 3.7945  0.3713  4.3497  0.8641  3.3763  0.6509  20.445  2.1132 18.111  1.7970 2.334528       2.773954  
1 1 1 -11 25 17 o 9.9744  1.8477 1.0341  0.2299  1.3645  0.7292  0.8820  0.3358  10.904  3.1606 9.0444  1.9149 1.860043       3.695437  
1 1 1 -11 25 18 o 11.278  1.7309 1.4455  0.2529  1.3599  0.6702  1.4973  0.4062  10.627  3.0140 11.929  1.7028 -1.302106      3.461704  
1 1 1 -11 25 19 o 8.5822  1.8042 0.8845  0.2439  0.6329  0.5677  1.0740  0.4277  7.5599  2.8121 9.6046  2.2612 -2.044731      3.608469  
1 1 1 -11 25 20 o 6.4172  1.4028 0.4719  0.1360  0.5971  0.3298  0.3839  0.2316  7.0343  2.1475 5.8002  1.8054 1.234090       2.805553  
1 1 1 -11 26 1  o 85.634  3.2310 74.500  2.8883  75.411  10.287  74.144  4.0158  85.384  6.0242 85.884  2.3379 -0.5008926     6.461979  
1 1 1 -11 26 2  o 52.242  1.6869 27.277  1.2393  24.399  2.2917  30.667  2.6988  49.266  2.3259 55.218  2.4438 -5.952385      3.373724  
1 1 1 -11 26 3  o 76.919  1.1480 59.620  0.8684  58.713  3.3118  59.942  1.1770  76.439  2.1663 77.399  0.7604 -0.9603348     2.295906  
1 1 1 -11 26 4  o 23.844  1.3591 5.6039  0.4505  6.8918  1.0513  4.6384  0.7882  26.192  2.0069 21.496  1.8333 4.696341       2.718213  
1 1 1 -11 26 5  o 30.222  1.4303 9.0491  0.5758  9.8461  1.4751  8.5388  0.9444  31.270  2.3587 29.173  1.6185 2.096266       2.860623  
1 1 1 -11 26 6  o 43.094  1.3314 18.640  0.8105  19.461  1.6835  17.878  1.5629  44.005  1.9128 42.183  1.8525 1.821819       2.662821  
1 1 1 -11 26 7  o 36.976  1.4751 13.722  0.7576  14.093  1.7149  13.429  1.3573  37.398  2.2927 36.554  1.8566 0.8445816      2.950158  
1 1 1 -11 26 8  o 17.215  1.3290 3.0113  0.3185  2.6595  0.6750  3.3254  0.6028  16.242  2.0781 18.188  1.6572 -1.946766      2.657997  
1 1 1 -11 26 9  o 20.765  1.2249 4.4041  0.3349  4.0341  0.8292  4.6548  0.5619  19.993  2.0736 21.536  1.3046 -1.542505      2.449873  
1 1 1 -11 26 10 o 51.895  2.0189 27.367  1.4613  28.869  3.2815  26.162  2.6346  53.080  3.0911 50.710  2.5977 2.369904       4.037706  
1 1 1 -11 26 11 o 18.330  1.1314 3.3875  0.2932  3.4745  0.5969  3.3036  0.5763  18.561  1.6080 18.100  1.5919 0.4605789      2.262720  
1 1 1 -11 26 12 o 9.8872  1.2139 1.0716  0.1528  0.7029  0.3514  1.3553  0.2705  8.1626  2.1303 11.612  1.1646 -3.449168      2.427846  
1 1 1 -11 26 13 o 25.364  1.1402 6.4955  0.4079  6.8366  0.8625  6.1894  0.7738  25.986  1.6596 24.742  1.5638 1.243628       2.280324  
1 1 1 -11 26 14 o 34.830  1.7047 12.571  0.8245  12.801  1.8587  12.386  1.4819  34.980  2.6569 34.680  2.1366 0.2997971      3.409367  
1 1 1 -11 26 15 o 16.873  1.1754 2.9427  0.2732  2.6417  0.6029  3.1921  0.4996  16.023  1.8815 17.723  1.4093 -1.700228      2.350773  
1 1 1 -11 26 16 o 25.128  1.8207 6.7576  0.6382  6.8958  1.4143  6.6439  1.1630  25.204  2.8058 25.053  2.3211 0.1509666      3.641467  
1 1 1 -11 26 17 f 24.726  2.3250 7.0147  0.7787  7.7032  1.9008  6.5369  1.3192  25.195  3.7721 24.257  2.7193 0.9380627      4.650081  
1 1 1 -11 26 18 o 7.6943  1.6302 0.6693  0.1916  0.4938  0.5160  0.7730  0.3049  7.0513  2.6679 8.3374  1.8741 -1.286087      3.260368  
1 1 1 -11 26 19 o 5.3203  1.3611 0.2804  0.1239  0.3153  0.3349  0.2600  0.1966  5.6746  2.1486 4.9659  1.6714 0.7087584      2.722162  
1 1 1 -11 27 1  o 28.025  2.0720 7.9278  0.8160  6.6268  1.5521  9.3701  1.7206  25.593  3.0322 30.456  2.8247 -4.863243      4.144006  
1 1 1 -11 27 2  o 41.666  1.9002 17.478  1.1159  18.477  2.3760  16.593  2.1041  42.773  2.7774 40.559  2.5939 2.213951       3.800331  
1 1 1 -11 27 3  o 58.954  2.9931 35.506  2.4851  34.089  4.6713  37.116  5.3098  57.760  4.0437 60.148  4.4140 -2.387806      5.986257  
1 1 1 -11 27 4  o 16.981  1.1100 2.6992  0.2478  3.9247  0.6945  2.0193  0.3853  19.769  1.7566 14.192  1.3575 5.576622       2.220030  
1 1 1 -11 27 5  o 23.887  1.3869 5.4464  0.4423  7.4190  1.1857  4.2728  0.7054  27.146  2.1840 20.628  1.7099 6.517918       2.773716  
1 1 1 -11 27 6  o 82.503  2.0137 70.253  2.0363  64.719  5.6906  73.337  3.1709  79.612  3.5740 85.394  1.8566 -5.782021      4.027462  
1 1 1 -11 27 7  o 20.048  1.3517 4.0524  0.3823  3.9439  0.7876  4.1547  0.7430  19.781  1.9909 20.315  1.8288 -0.5343323     2.703329  
1 1 1 -11 27 8  o 58.253  2.2112 34.255  1.6509  36.286  4.4948  33.076  2.6092  59.318  3.7887 57.189  2.2812 2.129253       4.422461  
1 1 1 -11 27 9  o 40.895  1.7688 16.653  0.9959  19.741  2.4014  14.465  1.7014  44.006  2.7285 37.784  2.2515 6.221798       3.537544  
1 1 1 -11 27 10 o 21.028  1.3768 4.3734  0.3846  4.9993  1.0040  3.9849  0.6233  22.174  2.2640 19.882  1.5674 2.291336       2.753622  
1 1 1 -11 27 11 o 44.794  2.3827 20.627  1.4920  24.829  3.3789  17.304  2.6717  48.777  3.4636 40.812  3.2731 7.965355       4.765488  
1 1 1 -11 27 12 o 14.703  1.1663 2.1695  0.2397  2.4156  0.5400  1.9730  0.4311  15.434  1.7494 13.971  1.5430 1.463876       2.332642  
1 1 1 -11 27 13 o 29.946  1.6324 9.1592  0.6726  10.068  1.5957  8.4971  1.1627  31.103  2.5652 28.789  2.0194 2.313967       3.264704  
1 1 1 -11 27 14 o 11.057  1.2165 1.2175  0.1839  1.4772  0.4545  1.0411  0.3089  11.997  1.8944 10.117  1.5265 1.879886       2.432923  
1 1 1 -11 27 15 o 21.182  1.4081 4.5804  0.3891  5.0014  1.0343  4.3265  0.6238  21.788  2.3735 20.577  1.5158 1.211025       2.816214  
1 1 1 -11 27 16 o 30.382  3.2034 11.473  1.2551  11.603  3.0590  11.382  2.1284  29.129  5.4526 31.635  3.3639 -2.505955      6.406770  
1 1 1 -11 27 17 o 25.157  4.1956 10.614  1.3970  11.711  3.8765  9.9954  2.1842  22.409  7.4227 27.905  3.9136 -5.495768      8.391241  
1 1 1 -11 27 18 o 13.302  2.0007 2.1571  0.3629  2.0959  0.8342  2.2042  0.6424  12.653  3.2729 13.952  2.3022 -1.299528      4.001483  
1 1 1 -11 27 19 o 11.357  1.7042 1.5991  0.2656  1.4172  0.5327  1.7800  0.5298  10.559  2.5479 12.155  2.2640 -1.596173      3.408441  
1 1 1 -11 28 1  o 83.367  5.2599 73.471  5.6419  82.131  15.378  68.453  8.9113  85.759  8.9659 80.975  5.5025 4.783264       10.51971  
1 1 1 -11 28 2  o 53.337  2.8805 29.062  2.1643  27.541  4.0644  30.794  4.6294  51.897  3.9158 54.777  4.2257 -2.880154      5.761098  
1 1 1 -11 28 3  o 11.515  1.9654 1.1756  0.3824  2.6812  0.8745  0.0059  0.6794  16.283  2.6852 6.7463  2.8709 9.537088       3.930896  
1 1 1 -11 28 4  o 49.981  3.0386 25.789  2.1462  24.423  4.2514  27.180  4.3343  48.617  4.3723 51.344  4.2208 -2.727016      6.077209  
1 1 1 -11 28 5  o 23.269  2.0202 5.5255  0.6597  4.7001  1.3087  6.3646  1.3302  21.484  3.0458 25.054  2.6547 -3.570492      4.040323  
1 1 1 -11 28 6  o 38.070  1.8248 13.983  0.8829  17.553  2.5630  12.106  1.3469  41.483  3.0892 34.657  1.9432 6.826584       3.649512  
1 1 1 -11 28 7  o 27.557  1.3627 7.5838  0.5259  8.6952  1.1784  6.6880  0.9498  29.353  2.0074 25.761  1.8435 3.591259       2.725454  
1 1 1 -11 28 8  o 19.212  1.1843 3.5003  0.2979  4.7947  0.8351  2.7824  0.4631  21.787  1.9165 16.636  1.3919 5.150650       2.368653  
1 1 1 -11 28 9  f 39.996  2.0181 15.615  1.0897  23.534  2.8118  10.604  1.7792  47.833  2.9392 32.160  2.7662 15.67311       4.036177  
1 1 1 -11 28 10 o 35.758  1.8813 11.902  0.8454  18.221  2.6117  8.8771  1.2500  41.959  3.1122 29.557  2.1146 12.40193       3.762632  
1 1 1 -11 28 11 o 26.314  1.6686 6.2542  0.5382  10.511  1.7634  4.3844  0.7746  31.857  2.7677 20.771  1.8646 11.08563       3.337174  
1 1 1 -11 28 12 o 10.971  0.9731 1.0809  0.1354  1.9103  0.4157  0.6800  0.2009  13.731  1.5137 8.2109  1.2234 5.519613       1.946228  
1 1 1 -11 28 13 o 24.045  1.9813 4.9014  0.5023  9.6693  2.1044  3.4064  0.6598  29.838  3.5263 18.251  1.8076 11.58697       3.962561  
1 1 1 -11 28 14 o 11.971  1.3025 1.1506  0.1684  2.5356  0.6984  0.7104  0.2220  15.578  2.2415 8.3629  1.3272 7.215163       2.604907  
1 1 1 -11 28 15 o 18.359  1.9461 2.8957  0.3781  6.0717  1.5914  1.9059  0.4960  23.163  3.4353 13.554  1.8297 9.608279       3.892192  
1 1 1 -11 28 16 o 14.330  1.4299 1.6579  0.2094  3.7972  0.9394  1.0443  0.2695  18.581  2.5280 10.079  1.3368 8.501472       2.859709  
1 1 1 -11 28 17 o 8.7807  1.5316 0.8831  0.1721  0.7281  0.5397  0.9556  0.2526  7.9689  2.7659 9.5925  1.3166 -1.623561      3.063287  
1 1 1 -11 28 18 o 4.0732  1.1391 0.1173  0.0960  0.0962  0.2249  0.1330  0.1674  4.1518  1.6997 3.9946  1.5171 0.1571591      2.278262  
1 1 1 -11 29 1  o 8.1037  1.8613 0.4513  0.2689  -0.1150 0.4520  1.2828  0.6636  5.1707  2.2718 11.037  2.9491 -5.865940      3.722666  
1 1 1 -11 29 2  o 24.515  2.2947 6.1997  0.7830  6.9804  1.5005  5.3477  1.6375  26.202  2.8633 22.827  3.5866 3.374786       4.589345  
1 1 1 -11 29 3  o 14.661  2.0807 2.1525  0.4178  3.2702  1.0123  1.3671  0.7114  17.936  2.8220 11.386  3.0584 6.549453       4.161409  
1 1 1 -11 29 4  o 42.394  2.9446 18.698  1.7563  20.356  3.4599  16.989  3.5669  44.403  3.8960 40.385  4.4162 4.018257       5.889122  
1 1 1 -11 29 5  o 5.1297  1.5455 -0.0185 0.1996  -0.1567 0.4356  0.0982  0.3683  4.9489  2.1964 5.3105  2.1748 -0.3615198     3.090952  
1 1 1 -11 29 6  o 30.142  2.5155 9.0991  1.0368  7.4857  1.7345  11.497  2.5776  27.008  3.2110 33.277  3.8729 -6.269592      5.030936  
1 1 1 -11 29 7  o 16.924  1.6145 0.0000  0.0000  ?       ?       2.8868  0.5465  ?       ?      16.924  1.6145 ?              ?         
1 1 1 -11 29 8  o 14.799  1.1862 1.8241  0.1813  3.2325  0.7659  1.3873  0.2375  17.840  2.1466 11.758  1.0101 6.082356       2.372354  
1 1 1 -11 29 9  o 25.539  1.8586 5.7719  0.5149  9.2801  1.9930  4.5499  0.6942  29.853  3.3381 21.226  1.6353 8.627165       3.717148  
1 1 1 -11 29 10 o 11.210  1.1124 0.0000  0.0000  ?       ?       1.2638  0.2494  ?       ?      11.210  1.1124 ?              ?         
1 1 1 -11 29 11 o 14.472  1.7515 0.0000  0.0000  ?       ?       2.1303  0.5069  ?       ?      14.472  1.7515 ?              ?         
1 1 1 -11 29 12 o 14.057  1.8461 1.2324  0.2164  4.5702  1.3415  0.5903  0.2581  20.654  3.2474 7.4598  1.7567 13.19466       3.692116  
1 1 1 -11 29 13 o 2.9794  1.1655 0.0000  0.0000  ?       ?       0.0541  0.1007  ?       ?      2.9794  1.1655 ?              ?         
1 1 1 -11 29 14 o 10.019  1.7106 0.3656  0.0922  3.1943  1.0368  0.0896  0.1012  16.762  3.2071 3.2768  1.1914 13.48537       3.421245  
1 1 1 -11 29 15 o 11.190  1.6027 0.4456  0.0973  4.0361  1.1219  0.1047  0.1065  18.938  2.9620 3.4418  1.2254 15.49596       3.205434  
1 1 1 -11 29 16 o 9.3388  1.5976 0.5802  0.1404  2.4282  0.7730  0.1700  0.1716  14.355  2.7920 4.3228  1.5535 10.03195       3.195127  
1 1 1 -11 29 17 o 10.394  1.8437 0.8590  0.1710  2.7842  0.9380  0.4299  0.2091  14.563  3.2967 6.2241  1.6517 8.339151       3.687331  
1 1 1 -11 29 18 o 6.5603  1.4785 0.4610  0.1255  0.6246  0.4759  0.4024  0.1704  7.1176  2.5845 6.0029  1.4367 1.114655       2.956933  
1 1 1 -11 30 1  o 40.752  2.7134 17.278  1.5430  18.433  2.9007  15.965  3.2964  42.354  3.4244 39.149  4.2101 3.205204       5.426876  
1 1 1 -11 30 2  o 17.531  1.9840 3.1303  0.4918  3.2196  1.0011  3.0440  0.9665  17.776  2.8160 17.287  2.7956 0.4893932      3.967993  
1 1 1 -11 30 3  o 20.711  1.7966 4.4073  0.4521  4.5200  0.6949  4.1976  1.2937  21.189  1.6397 20.232  3.1972 0.9573421      3.593202  
1 1 1 -11 30 4  o 9.2659  1.6860 0.8015  0.2305  1.6286  0.5959  0.2796  0.3760  12.449  2.4813 6.0825  2.2833 6.366806       3.371952  
1 1 1 -11 30 5  o 42.768  3.7394 19.802  2.2525  20.292  4.7778  19.365  4.2616  43.106  5.5420 42.431  5.0218 0.6755257      7.478774  
1 1 1 -11 30 6  o 24.389  2.5060 6.1901  0.8568  6.1281  1.5896  6.2625  1.8586  24.330  3.2669 24.448  3.8010 -0.1184597     5.011997  
1 1 1 -11 30 7  o 33.403  2.9294 11.822  1.3835  12.162  2.7837  11.486  2.7506  33.897  4.1060 32.908  4.1793 0.9891396      5.858827  
1 1 1 -11 30 8  o 6.2825  1.1253 0.2240  0.0457  0.8425  0.3743  0.1379  0.0521  8.9214  2.1254 3.6436  0.7406 5.277832       2.250698  
1 1 1 -11 30 9  o 34.190  2.8700 12.597  1.3799  13.253  2.6652  11.894  2.8613  35.274  3.7779 33.106  4.3214 2.167351       5.739935  
1 1 1 -11 30 10 o 14.401  1.3145 1.7058  0.1863  3.1483  0.8408  1.2951  0.2394  17.458  2.4080 11.344  1.0552 6.114054       2.629049  
1 1 1 -11 30 11 o 22.243  2.2240 3.0998  0.3543  10.593  2.5783  1.9061  0.4107  30.782  4.1880 13.703  1.4987 17.07914       4.448049  
1 1 1 -11 30 12 o 8.9382  1.6038 0.3804  0.0850  2.1012  0.8039  0.1768  0.0951  13.759  3.0043 4.1171  1.1238 9.642200       3.207557  
1 1 1 -11 30 13 o 2.9413  1.1331 0.0000  0.0000  ?       ?       0.0579  0.0944  ?       ?      2.9413  1.1331 ?              ?         
1 1 1 -11 30 14 o 8.1550  1.4320 0.4485  0.1007  1.5318  0.5837  0.2226  0.1217  11.708  2.5630 4.6017  1.2780 7.106586       2.864007  
1 1 1 -11 30 15 o 6.4749  1.4960 0.2802  0.0900  0.9874  0.5361  0.1376  0.1081  9.2093  2.7231 3.7404  1.2397 5.468896       2.992021  
1 1 1 -11 30 16 o 6.8465  1.7522 0.1770  0.0926  1.6389  0.7976  -0.0149 0.1047  11.162  3.3262 2.5312  1.1030 8.630722       3.504351  
1 1 1 -11 30 17 o 3.3339  1.0424 -0.0230 0.0889  -0.1110 0.2577  0.0234  0.1357  3.5927  1.6342 3.0751  1.2946 0.5175493      2.084812  
1 1 1 -11 31 1  o 9.1208  1.9887 0.8283  0.2915  1.1730  0.6031  0.5059  0.5640  10.516  2.8122 7.7255  2.8127 2.790531       3.977405  
1 1 1 -11 31 2  o 9.8252  1.5105 1.0528  0.2068  1.4073  0.3689  0.6004  0.4708  11.817  1.5607 7.8335  2.5867 3.983510       3.021094  
1 1 1 -11 31 3  o 37.420  3.0004 14.874  1.5731  14.144  3.3373  15.525  2.9760  36.372  4.5877 38.467  3.8682 -2.095581      6.000797  
1 1 1 -11 31 4  o 23.405  2.6076 5.7291  0.8598  5.7554  1.8119  5.7053  1.6361  23.404  3.8709 23.406  3.4950 -0.2517700E-02 5.215279  
1 1 1 -11 31 5  o 13.450  2.1442 1.9516  0.4040  2.3696  0.7291  1.4321  0.9061  15.243  2.3916 11.657  3.5597 3.585927       4.288500  
1 1 1 -11 31 6  o 26.919  2.1393 7.3862  0.7769  8.1545  1.9390  6.8726  1.2962  27.928  3.4714 25.911  2.5013 2.016287       4.278691  
1 1 1 -11 31 7  o 7.6981  1.5938 0.6172  0.1848  0.6831  0.3311  0.5339  0.4183  8.0328  2.0532 7.3635  2.4383 0.6692228      3.187662  
1 1 1 -11 31 8  o 26.257  2.6263 7.3826  0.9605  8.1563  1.8321  6.5300  2.0190  27.884  3.2852 24.631  4.0984 3.252489       5.252602  
1 1 1 -11 31 9  o 25.072  2.0866 4.6781  0.4208  11.090  2.5083  3.3858  0.5056  31.848  3.9379 18.296  1.3817 13.55236       4.173254  
1 1 1 -11 31 10 o 16.015  1.9430 2.0558  0.2373  4.2118  1.3901  1.6120  0.2862  19.387  3.7176 12.642  1.1318 6.745671       3.886054  
1 1 1 -11 31 11 o 17.078  1.8495 2.0811  0.2656  5.6053  1.5508  1.3528  0.3205  22.615  3.4286 11.541  1.3885 11.07424       3.699089  
1 1 1 -11 31 12 o 21.419  2.2978 2.5720  0.3300  11.807  2.7071  1.2897  0.3758  31.635  4.2786 11.203  1.6775 20.43238       4.595674  
1 1 1 -11 31 13 o 5.1921  1.3750 0.2064  0.1078  0.3176  0.3951  0.1646  0.1483  6.1861  2.3362 4.1980  1.4506 1.988132       2.749921  
1 1 1 -11 31 14 o 12.027  1.5122 0.9732  0.1585  3.3808  0.9188  0.4713  0.1916  17.430  2.6357 6.6238  1.4832 10.80660       3.024337  
1 1 1 -11 31 15 o 5.6900  1.4560 0.2453  0.0870  0.5572  0.5021  0.1799  0.1053  7.2489  2.6524 4.1312  1.2019 3.117733       2.912037  
1 1 1 -11 31 16 f 5.7112  1.3728 0.2265  0.0777  0.8101  0.4431  0.1024  0.0942  8.1244  2.4910 3.2981  1.1544 4.826354       2.745512  
1 1 1 -11 32 1  o 23.039  2.6147 5.7424  0.7952  4.9145  1.7823  6.4095  1.4360  21.127  4.3665 24.951  2.8775 -3.824287      5.229401  
1 1 1 -11 32 2  o 63.922  6.6939 53.923  6.0341  60.096  12.713  48.346  11.486  67.470  9.4211 60.374  9.5119 7.095585       13.38786  
1 1 1 -11 32 3  o 8.3959  1.9543 0.6304  0.2120  0.5997  0.2835  0.7214  0.8408  7.5463  1.8824 9.2454  3.4255 -1.699146      3.908658  
1 1 1 -11 32 4  o 32.991  2.6979 11.613  1.2418  12.425  2.3420  10.695  2.6436  34.422  3.4019 31.560  4.1883 2.862349       5.395787  
1 1 1 -11 32 5  o 14.711  1.9282 2.2724  0.3895  2.9719  0.8409  1.6687  0.7257  16.996  2.4737 12.426  2.9585 4.570335       3.856436  
1 1 1 -11 32 6  o 8.8498  2.1151 0.7313  0.2793  0.7035  0.4095  0.7911  0.8788  8.1909  2.3668 9.5088  3.5061 -1.317946      4.230205  
1 1 1 -11 32 7  o 29.701  3.1899 9.9215  1.2645  10.567  2.2925  9.1276  2.8201  31.427  3.6474 27.975  5.2344 3.452116       6.379807  
1 1 1 -11 32 8  o 22.226  2.7310 5.4689  0.8403  5.0911  1.6404  5.8657  1.7227  21.236  4.0086 23.215  3.7102 -1.978662      5.462099  
1 1 1 -11 32 9  o 22.524  2.1687 5.4705  0.6740  6.1689  1.2678  4.6776  1.4391  24.269  2.6120 20.780  3.4628 3.489286       4.337415  
1 1 1 -11 32 10 o 5.8528  1.1067 0.2484  0.0443  0.5509  0.3304  0.2016  0.0512  7.2219  2.1387 4.4837  0.5704 2.738238       2.213425  
1 1 1 -11 32 11 o 11.283  1.9351 1.2024  0.2250  1.8840  0.9442  0.9892  0.2953  12.728  3.5672 9.8375  1.5011 2.890044       3.870165  
1 1 1 -11 32 12 o 13.914  1.9797 1.3774  0.1791  3.8379  1.3282  0.9939  0.2070  17.921  3.8191 9.9081  1.0446 8.012539       3.959375  
1 1 1 -11 32 13 o 8.4495  1.8247 0.4098  0.0861  1.7250  0.8923  0.2693  0.0953  11.829  3.5167 5.0701  0.9749 6.758830       3.649305  
1 1 1 -11 32 14 o 9.5278  2.1067 0.1515  0.0567  4.1022  1.4052  -0.0146 0.0591  17.186  4.1326 1.8692  0.8213 15.31719       4.213450  
1 1 1 -11 32 15 o 10.009  3.3378 0.5675  0.1578  8.0502  3.3793  0.2010  0.1656  15.540  6.4970 4.4788  1.5340 11.06099       6.675634  
1 1 1 -11 32 16 o 10.885  4.8800 3.3524  2.2027  3.3524  2.2027  ?       ?       10.885  4.8800 ?       ?      ?              ?         
1 1 1 -11 33 1  o 46.836  4.2329 25.467  2.7944  27.981  5.9642  23.252  5.2578  48.873  6.1018 44.799  5.8683 4.074009       8.465717  
1 1 1 -11 33 2  o 25.846  2.2165 6.9388  0.7836  6.6991  1.3538  7.2682  1.8605  25.475  2.6571 26.216  3.5484 -0.7412376     4.432948  
1 1 1 -11 33 3  o 33.955  2.9867 12.623  1.3699  13.722  2.4324  11.206  3.1363  36.132  3.3660 31.778  4.9347 4.354500       5.973345  
1 1 1 -11 33 4  o 12.077  1.5918 1.5510  0.2616  1.9892  0.5190  1.1058  0.5274  13.991  1.8549 10.163  2.5873 3.827942       3.183529  
1 1 1 -11 33 5  o 25.266  2.9173 7.1484  0.9207  7.4915  1.5117  6.6140  2.3552  26.795  2.8209 23.738  5.1073 3.056955       5.834531  
1 1 1 -11 33 6  o 27.289  3.1526 8.3519  1.2128  7.7050  2.2844  9.0841  2.5852  26.236  4.3536 28.341  4.5609 -2.104496      6.305211  
1 1 1 -11 33 7  o 16.432  2.3773 2.9841  0.5332  3.4221  1.1207  2.5865  1.0173  17.634  3.2997 15.231  3.4231 2.403387       4.754566  
1 1 1 -11 33 8  o 16.183  2.1393 2.8166  0.4764  3.5701  1.0456  2.1860  0.8751  18.350  2.8490 14.017  3.1920 4.332950       4.278559  
1 1 1 -11 33 9  o 16.618  2.4750 3.1461  0.5642  3.7091  1.1675  2.6196  1.0920  18.179  3.3355 15.056  3.6574 3.123024       4.949974  
1 1 1 -11 33 10 o 21.248  2.3793 5.1153  0.6871  5.8316  1.3436  4.3657  1.4062  23.176  2.8988 19.320  3.7738 3.855783       4.758635  
1 1 1 -11 33 11 o 17.682  1.6436 3.3199  0.4101  3.3170  0.8512  3.3226  0.7915  17.635  2.4133 17.730  2.2321 -0.9516144E-01 3.287261  
1 1 1 -11 33 12 o 15.642  1.9516 2.0018  0.2640  4.8287  1.3910  1.3395  0.3259  19.889  3.6318 11.395  1.4300 8.493752       3.903164  
1 1 1 -11 33 13 o 12.177  2.2112 1.1819  0.1969  3.4271  1.3484  0.7980  0.2306  15.574  4.2230 8.7807  1.3130 6.793150       4.422353  
1 1 1 -11 33 14 o 8.7093  2.0146 0.4613  0.1172  2.3625  1.0426  0.2206  0.1320  12.866  3.7954 4.5523  1.3526 8.313964       4.029255  
1 1 1 -11 33 15 o 7.7811  1.9192 0.7419  0.2670  1.0367  0.5534  0.4671  0.5158  8.8918  2.7956 6.6703  2.6302 2.221413       3.838416  
1 1 1 -11 34 1  o 11.759  1.7360 1.4717  0.2787  1.1853  0.5154  1.8089  0.6068  10.489  2.4906 13.029  2.4191 -2.540175      3.472016  
1 1 1 -11 34 2  o 6.6979  1.7387 0.3688  0.2199  0.5066  0.4251  0.2211  0.4555  7.2233  2.4581 6.1725  2.4596 1.050725       3.477328  
1 1 1 -11 34 3  o 14.644  2.0113 2.4197  0.3846  2.9866  0.6695  1.6541  0.9040  17.074  1.9605 12.213  3.5126 4.861316       4.022646  
1 1 1 -11 34 4  o 16.516  2.6062 2.8604  0.5643  4.5686  1.5290  1.8613  0.8943  20.111  3.9419 12.921  3.4102 7.189731       5.212342  
1 1 1 -11 34 5  o 20.832  2.4923 4.6908  0.7117  3.9584  1.2670  5.6294  1.6237  18.898  3.4828 22.766  3.5660 -3.868240      4.984589  
1 1 1 -11 34 6  o 12.868  1.9146 1.8972  0.3250  2.3710  0.5434  1.1921  0.8087  15.222  1.7849 10.515  3.3878 4.707314       3.829246  
1 1 1 -11 34 7  o 15.287  2.2580 2.6157  0.4693  2.7026  0.8737  2.5148  1.0142  15.700  2.8906 14.874  3.4696 0.8265696      4.515913  
1 1 1 -11 34 8  o 25.899  3.8972 8.7408  1.3912  9.3092  2.5466  8.0564  3.0663  27.953  4.5552 23.844  6.3248 4.108679       7.794412  
1 1 1 -11 34 9  o 7.3554  1.8421 0.5172  0.2328  0.5595  0.3786  0.4497  0.6046  7.2864  2.3151 7.4244  2.8660 -0.1379561     3.684281  
1 1 1 -11 34 10 o 4.9829  1.4005 0.1379  0.1467  0.2235  0.2407  0.0043  0.3756  5.0522  1.8375 4.9137  2.1141 0.1385627      2.801029  
1 1 1 -11 34 11 o 6.3584  1.2022 0.3735  0.1378  -0.0652 0.2713  0.8261  0.2800  3.9416  1.7434 8.7752  1.6557 -4.833588      2.404338  
1 1 1 -11 34 12 o 17.105  4.9393 8.2383  1.8953  8.2207  3.9423  8.2546  3.6503  16.718  7.0051 17.492  6.9653 -0.7732220     9.878604  
1 1 1 -11 34 13 o 5.3110  1.2027 0.2352  0.0615  0.4198  0.3535  0.1963  0.0744  6.3106  2.2336 4.3114  0.8928 1.999179       2.405446  
1 1 1 -11 34 14 o 6.4696  1.8565 0.3866  0.2540  0.3927  0.4086  0.3765  0.6711  6.1833  2.3640 6.7558  2.8633 -0.5725102     3.713041  
1 1 1 -11 35 1  o 16.433  2.6791 3.0779  0.6114  3.3938  1.2335  2.7674  1.2121  17.339  3.6697 15.526  3.9042 1.812751       5.358111  
1 1 1 -11 35 2  o 23.109  3.2625 6.3003  1.0291  6.7145  2.0639  5.8883  2.0524  24.000  4.4665 22.218  4.7567 1.781801       6.525064  
1 1 1 -11 35 3  o 23.391  2.7288 6.1377  0.8807  6.0722  1.8290  6.1985  1.6987  22.988  4.1281 23.793  3.5698 -0.8047009     5.457543  
1 1 1 -11 35 4  o 24.118  2.7439 6.6707  0.8808  7.6639  1.6459  5.5274  1.8947  26.699  3.0824 21.537  4.5405 5.161486       5.487873  
1 1 1 -11 35 5  o 6.1695  1.6418 0.2414  0.1986  0.4467  0.2961  -0.1770 0.6035  6.5651  2.0411 5.7739  2.5723 0.7912717      3.283685  
1 1 1 -11 35 6  o 5.0007  1.5519 -0.0553 0.1986  -0.1011 0.3285  0.0148  0.5019  4.2990  1.9077 5.7025  2.4483 -1.403484      3.103828  
1 1 1 -11 35 7  o 6.2839  1.6334 0.3023  0.1913  0.5991  0.4569  0.0885  0.3290  7.6258  2.5483 4.9420  2.0442 2.683833       3.266862  
1 1 1 -11 35 8  o 15.315  2.6875 2.8257  0.5838  3.2249  1.1517  2.4153  1.1840  16.571  3.5768 14.059  4.0121 2.511848       5.375049  
1 1 1 -11 35 9  o 11.258  1.7145 1.4328  0.2658  1.7238  0.4790  1.0699  0.5972  12.830  1.8665 9.6865  2.8764 3.143768       3.428934  
1 1 1 -11 35 10 o 14.023  2.9186 2.6268  0.6423  3.3882  1.2873  1.8685  1.2819  16.143  4.0019 11.903  4.2496 4.240172       5.837300  
1 1 1 -11 35 11 o 5.9711  1.7863 0.1202  0.2661  0.3229  0.5254  -0.0880 0.5393  6.5069  2.6223 5.4353  2.4262 1.071580       3.572538  
1 1 1 -11 35 12 o 14.342  3.3299 3.5642  0.8306  4.1102  1.4813  2.8673  1.8907  16.328  4.4257 12.356  4.9766 3.972583       6.659869  
1 1 1 -11 35 13 o 5.2368  1.5589 0.1252  0.1975  0.2568  0.3252  -0.0784 0.5031  5.3688  2.0959 5.1049  2.3082 0.2639389      3.117813  
1 1 1 -11 36 1  o 6.8993  1.6406 0.3763  0.1973  0.0326  0.3280  0.8951  0.4952  4.7381  2.0046 9.0604  2.5977 -4.322312      3.281230  
1 1 1 -11 36 2  o 22.686  4.5798 7.0959  1.4265  5.7540  2.2162  9.5201  4.0035  21.109  5.2619 24.263  7.4974 -3.154724      9.159670  
1 1 1 -11 36 3  o 23.609  4.2629 7.6958  1.4291  7.9064  2.8756  7.4878  2.8411  23.976  6.0043 23.243  6.0528 0.7333679      8.525721  
1 1 1 -11 36 4  o 12.527  2.0250 1.6977  0.3769  2.7892  0.8387  0.8070  0.6844  16.175  2.5925 8.8793  3.1115 7.295988       4.049976  
1 1 1 -11 36 5  o 16.038  2.8043 3.1079  0.6357  3.5818  1.2942  2.6504  1.2494  17.353  3.8316 14.724  4.0959 2.629103       5.608682  
1 1 1 -11 36 6  f 15.317  2.5923 2.7571  0.5501  2.3505  0.9981  3.2564  1.2257  14.119  3.5386 16.515  3.7894 -2.395968      5.184681  
1 1 1 -11 36 7  o 19.159  3.4456 4.9057  0.9373  5.0987  1.8629  4.7103  1.8863  19.658  4.7783 18.661  4.9656 0.9967289      6.891274  
1 1 1 -11 36 8  o 8.7730  2.0552 0.8482  0.2976  1.0906  0.6492  0.6432  0.5493  9.6926  3.0240 7.8535  2.7841 1.839092       4.110459  
1 1 1 -11 36 9  o 6.5170  1.4982 0.4473  0.1581  0.3466  0.2914  0.5668  0.3459  5.8691  2.0327 7.1648  2.2016 -1.295760      2.996445  
1 1 1 -11 36 10 o 13.853  2.7261 2.6246  0.5443  2.7058  1.3248  2.5679  0.9239  13.468  4.3360 14.237  3.3053 -0.7683907     5.452118  
1 1 1 -11 36 11 o 15.717  4.0734 5.5154  1.1882  5.1834  2.3627  5.8513  2.3902  15.169  5.7178 16.266  5.8032 -1.097478      8.146791  
1 1 1 -11 36 12 o 6.7997  1.5066 0.5293  0.1740  0.7298  0.3102  0.2732  0.3965  7.9144  1.9660 5.6850  2.2834 2.229407       3.013179  
1 1 1 -11 37 1  o 9.5846  1.7247 0.9911  0.2380  1.4516  0.5381  0.6257  0.4269  11.489  2.4178 7.6800  2.4603 3.809332       3.449451  
1 1 1 -11 37 2  o 14.768  2.1028 2.4496  0.4198  2.3249  0.7630  2.6021  0.9332  14.467  2.7365 15.069  3.1936 -0.6021194     4.205626  
1 1 1 -11 37 3  o 13.074  2.1869 1.9660  0.3985  2.1586  0.7597  1.7535  0.8381  13.875  2.8355 12.274  3.3300 1.601387       4.373715  
1 1 1 -11 37 4  o 16.767  2.3532 3.2066  0.5016  3.2955  1.3316  3.1529  0.8048  16.325  4.0844 17.208  2.3383 -0.8831367     4.706380  
1 1 1 -11 37 5  o 12.959  1.7112 1.8387  0.3069  2.0200  0.6244  1.6635  0.6035  13.740  2.2724 12.178  2.5591 1.561941       3.422397  
1 1 1 -11 37 6  o 18.408  3.0971 4.4790  0.7946  4.8553  1.6584  4.1329  1.5256  19.142  4.4183 17.674  4.3415 1.468113       6.194298  
1 1 1 -11 37 7  o 12.638  2.6180 2.0334  0.4900  1.9243  0.8593  2.1781  1.1403  12.473  3.3662 12.803  4.0106 -0.3296623     5.236032  
1 1 1 -11 37 8  o 12.355  2.6496 2.0409  0.5093  2.3894  1.0262  1.6975  1.0113  13.435  3.7025 11.275  3.7912 2.160401       5.299173  
1 1 1 -11 37 9  o 14.944  3.6169 4.0240  0.9347  3.5130  1.9175  4.5100  1.8235  13.733  5.1561 16.154  5.0738 -2.421275      7.233860  
1 1 1 -11 37 10 o 12.360  2.2724 1.9710  0.3922  2.6202  0.9443  1.5100  0.6707  13.909  3.4150 10.811  2.9988 3.097751       4.544790  
1 1 1 -11 37 11 o 12.166  3.6917 4.1620  1.1628  4.1421  2.0686  4.1876  2.6554  12.737  5.1750 11.595  5.2663 1.142383       7.383448  
1 1 1 -11 38 1  o 7.9516  1.7758 0.6945  0.2261  0.8055  0.4366  0.5753  0.4691  8.4741  2.4423 7.4290  2.5785 1.045162       3.551579  
1 1 1 -11 38 2  o 12.748  2.6961 2.0107  0.5112  2.5969  1.2219  1.5891  0.8788  14.103  4.0925 11.393  3.5111 2.710594       5.392232  
1 1 1 -11 38 3  o 13.243  1.8696 1.9842  0.3362  1.7789  0.6238  2.2241  0.7291  12.522  2.5791 13.963  2.7074 -1.440881      3.739213  
1 1 1 -11 38 4  o 15.772  2.8275 3.2400  0.6301  3.4925  1.3342  3.0141  1.1939  16.274  4.0987 15.269  3.8960 1.004832       5.654948  
1 1 1 -11 38 5  o 13.313  1.8988 2.1003  0.3465  2.6956  0.6581  1.4383  0.7319  15.797  2.0828 10.828  3.1754 4.969112       3.797519  
1 1 1 -11 38 6  o 6.0816  1.5995 0.2975  0.1722  0.6494  0.4771  0.0988  0.2695  7.6384  2.6041 4.5249  1.8580 3.113507       3.199023  
1 1 1 -11 38 7  o 15.023  3.9035 4.4685  1.0940  4.4532  2.3021  4.4823  2.0846  14.706  5.6144 15.340  5.4249 -0.6331186     7.807067  
1 1 1 -11 38 8  o 12.853  2.7117 2.3662  0.5295  2.1514  1.0118  2.6020  1.1109  12.294  3.7631 13.412  3.9054 -1.118138      5.423411  
1 1 1 -11 38 9  o 6.9558  1.8166 0.5421  0.2317  0.5357  0.3935  0.5514  0.5633  6.8166  2.3621 7.0949  2.7607 -0.2782907     3.633270  
1 1 1 -11 38 10 o 7.2039  1.6811 0.6267  0.2020  0.7129  0.3536  0.5117  0.4714  7.6795  2.1928 6.7283  2.5488 0.9512272      3.362273  
1 1 1 -11 39 1  o 5.0994  1.3497 0.2175  0.1311  0.3233  0.2920  0.1313  0.2378  5.7199  2.0296 4.4790  1.7796 1.240870       2.699339  
1 1 1 -11 39 2  f 6.0708  1.5325 0.1942  0.1214  -0.0324 0.1561  0.9865  0.5460  3.0318  1.3336 9.1098  2.7597 -6.077980      3.065025  
1 1 1 -11 39 3  o 15.869  4.3665 5.7145  1.4089  5.8029  2.8654  5.6290  2.7717  15.885  6.2171 15.853  6.1329 0.3253269E-01  8.732982  
1 1 1 -11 39 4  o 7.1020  1.6710 0.5489  0.1905  0.6909  0.4613  0.4491  0.3245  7.7610  2.5605 6.4430  2.1477 1.318015       3.341958  
1 1 1 -11 39 5  o 5.9168  1.5939 0.2064  0.1708  -0.0703 0.2547  0.7700  0.5187  3.7465  1.6700 8.0870  2.7153 -4.340476      3.187730  
1 1 1 -11 39 6  o 7.4808  1.7912 0.6420  0.2233  0.6449  0.3933  0.6382  0.5168  7.4566  2.3588 7.5049  2.6963 -0.4827118E-01 3.582453  
1 1 1 -11 39 7  o 6.5268  1.5971 0.4410  0.1715  0.2441  0.2770  0.7613  0.4506  5.1558  1.9535 7.8978  2.5272 -2.741925      3.194199  
1 1 1 -11 39 8  o 10.367  2.1929 1.4577  0.3404  1.7893  0.7879  1.2055  0.5993  11.216  3.2965 9.5182  2.8927 1.697656       4.385734  
1 1 1 -11 39 9  o 10.262  2.5209 1.7386  0.4493  1.7095  0.7278  1.7854  1.1744  10.786  3.1678 9.7388  3.9224 1.047004       5.041828  
1 1 1 -11 40 1  o 12.235  2.8562 2.2674  0.5766  2.5020  1.1615  2.0361  1.1450  12.879  4.0503 11.591  4.0281 1.287854       5.712316  
1 1 1 -11 40 2  o 5.9604  1.5259 0.3168  0.1599  0.1182  0.2582  0.6399  0.4202  4.4959  1.8277 7.4248  2.4439 -2.928919      3.051782  
1 1 1 -11 40 3  o 10.864  2.1870 1.5369  0.3574  1.9844  0.7644  1.1440  0.6711  12.351  3.0973 9.3766  3.0885 2.974521       4.374045  
1 1 1 -11 40 4  o 8.3951  1.2613 0.7090  0.1317  1.2596  0.4005  0.4393  0.1961  10.506  1.9788 6.2844  1.5647 4.221457       2.522677  
1 1 1 -11 40 5  o 7.3095  1.6357 0.6387  0.1920  0.7178  0.3510  0.5432  0.4237  7.7603  2.1750 6.8588  2.4436 0.9014959      3.271318  
1 1 1 -11 40 6  o 7.7190  1.5737 0.7199  0.1830  0.8111  0.3498  0.6199  0.3838  8.2587  2.1097 7.1794  2.3356 1.079269       3.147336  
1 1 1 -11 40 7  o 10.814  2.8650 2.1410  0.5767  3.2232  1.3984  1.3816  0.9815  12.474  4.4400 9.1533  3.6222 3.320811       5.730053  
1 1 1 -11 41 1  o 8.8899  1.9296 1.0293  0.2655  1.0473  0.4858  1.0076  0.5857  9.0808  2.5631 8.6990  2.8852 0.3817902      3.859270  
1 1 1 -11 41 2  o 11.048  2.0927 1.6105  0.3192  1.8816  0.8210  1.4380  0.5222  11.342  3.3736 10.754  2.4773 0.5878677      4.185468  
1 1 1 -11 41 3  o 12.375  2.9120 2.7323  0.6056  3.1359  1.2119  2.3292  1.2106  13.476  4.1172 11.274  4.1191 2.202100       5.823994  
1 1 1 -11 41 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -10 0  1  o 178.497 3.2984 319.598 8.2943  325.106 17.356  314.557 15.886  179.948 4.8303 177.046 4.4928 0.000000       0.000000  
1 1 1 -10 0  2  o 42.065  4.8390 18.830  2.6829  17.761  5.2161  19.963  5.5242  40.589  6.9931 43.541  6.6903 -0.000000      0.000000  
1 1 1 -10 0  3  o 189.426 2.5819 359.622 6.9004  359.241 14.250  359.978 13.379  189.316 3.7669 189.536 3.5322 0.000000       0.000000  
1 1 1 -10 0  4  o 52.346  3.0022 27.759  2.1506  26.159  3.7969  29.849  4.9602  50.697  3.7867 53.994  4.6597 -0.000000      0.000000  
1 1 1 -10 0  5  o 22.090  1.7033 5.1646  0.4825  4.2142  1.1338  5.8687  0.8400  20.151  2.9126 24.029  1.7670 0.000000       0.000000  
1 1 1 -10 0  6  o 9.4087  2.8811 0.9603  0.3110  0.4942  0.4184  2.3091  1.2110  5.7829  2.9315 13.035  4.9607 -0.000000      0.000000  
1 1 1 -10 0  7  o 55.632  2.9093 31.420  2.2452  37.754  4.8006  25.856  4.2180  61.002  3.9692 50.261  4.2547 0.000000       0.000000  
1 1 1 -10 0  8  o 98.135  2.9477 95.023  3.0560  92.321  4.2480  101.950 10.890  95.971  2.2158 100.300 5.4631 0.000000       0.000000  
1 1 1 -10 0  9  o 93.249  2.6968 87.264  3.4998  83.551  6.3383  91.843  7.8149  91.093  3.4902 95.405  4.1121 0.000000       0.000000  
1 1 1 -10 0  10 o 26.831  1.9606 7.5032  0.7077  6.2779  1.6023  8.4725  1.2675  24.824  3.2297 28.839  2.2236 -0.000000      0.000000  
1 1 1 -10 0  11 o 61.975  2.4478 38.373  1.8826  40.728  5.3455  37.093  2.9062  63.236  4.2661 60.714  2.4015 0.000000       0.000000  
1 1 1 -10 0  12 o 83.442  2.7076 70.111  3.1602  66.940  5.8576  73.827  6.8628  81.434  3.6118 85.451  4.0349 -0.000000      0.000000  
1 1 1 -10 0  13 o 10.559  3.0403 1.5201  0.4564  1.0134  0.8121  2.1702  1.0418  8.2609  4.1027 12.857  4.4879 0.000000       0.000000  
1 1 1 -10 0  14 o 7.0883  2.8075 0.6457  0.3834  0.4167  0.6078  1.0369  1.0381  5.7290  3.3186 8.4476  4.5294 -0.000000      0.000000  
1 1 1 -10 0  15 o 6.2974  2.7145 0.3911  0.3483  0.6391  1.2184  0.2919  0.4877  7.6254  4.5701 4.9694  2.9304 0.000000       0.000000  
1 1 1 -10 0  16 o 6.7545  2.6710 0.4467  0.4342  0.9868  0.7491  -0.2981 1.0331  8.1509  3.9570 5.3582  3.5888 0.000000       0.000000  
1 1 1 -10 0  17 o 49.416  2.0235 24.742  1.3933  25.214  3.0176  24.338  2.5886  49.808  3.0529 49.023  2.6566 0.000000       0.000000  
1 1 1 -10 0  18 o 74.552  4.8270 58.985  5.0002  59.751  9.7363  58.176  10.279  75.222  6.5671 73.883  7.0763 -0.000000      0.000000  
1 1 1 -10 0  19 o 48.457  2.6194 24.779  1.6484  21.754  3.9848  26.913  2.8115  45.483  4.4590 51.430  2.7499 0.000000       0.000000  
1 1 1 -10 0  20 o 50.632  1.9918 25.932  2.0102  25.932  2.0102  25.932  2.0102  50.632  1.9918 50.632  1.9918 -0.000000      0.000000  
1 1 1 -10 0  21 o 49.847  2.7274 25.542  2.7019  25.542  2.7019  25.542  2.7019  49.847  2.7274 49.847  2.7274 0.000000       0.000000  
1 1 1 -10 0  22 o 10.498  1.3412 1.1626  0.2742  1.1626  0.2742  1.1626  0.2742  10.498  1.3412 10.498  1.3412 0.000000       0.000000  
1 1 1 -10 0  23 o 22.972  1.6600 5.4395  0.7547  5.4395  0.7547  5.4395  0.7547  22.972  1.6600 22.972  1.6600 0.000000       0.000000  
1 1 1 -10 0  24 o 29.519  3.8502 10.377  2.2116  10.377  2.2116  10.377  2.2116  29.519  3.8502 29.519  3.8502 0.000000       0.000000  
1 1 1 -10 0  25 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -10 1  1  o 63.065  2.6304 38.504  1.7535  43.078  6.3782  36.770  2.4183  65.511  4.8681 60.619  1.9947 4.891705       5.260873  
1 1 1 -10 1  2  o 18.586  1.3903 3.4231  0.3591  2.5327  0.6496  4.5237  0.8028  15.909  2.0415 21.263  1.8879 -5.353950      2.780609  
1 1 1 -10 1  3  o 182.187 3.1772 330.670 7.5729  343.386 19.816  322.805 12.257  184.876 5.3593 179.498 3.4142 5.378036       6.354453  
1 1 1 -10 1  4  o 34.806  3.1556 12.150  1.4775  12.166  3.6127  12.139  2.4998  34.806  5.1898 34.805  3.5911 0.7057190E-03  6.311116  
1 1 1 -10 1  5  o 70.532  2.4994 49.734  2.4873  53.298  5.2514  46.527  4.7256  72.924  3.6006 68.140  3.4675 4.784096       4.998802  
1 1 1 -10 1  6  o 81.090  1.5746 65.935  1.7518  65.097  4.0652  66.569  3.0784  80.623  2.5211 81.556  1.8873 -0.9327850     3.149262  
1 1 1 -10 1  7  o 99.493  2.6018 95.198  2.6232  108.557 10.095  90.507  3.5441  103.890 4.8585 95.095  1.8635 8.795631       5.203598  
1 1 1 -10 1  8  o 58.619  1.9478 34.269  1.5880  32.843  2.8379  36.082  3.6056  57.254  2.4783 59.984  3.0055 -2.729832      3.895525  
1 1 1 -10 1  9  f 93.888  1.8522 88.400  2.4591  88.420  4.9531  88.381  4.8839  93.897  2.6375 93.880  2.6011 0.1673889E-01  3.704378  
1 1 1 -10 1  10 o 64.542  2.0188 41.793  1.8425  41.788  3.6507  41.798  3.7199  64.540  2.8282 64.544  2.8817 -0.3768921E-02 4.037683  
1 1 1 -10 1  11 o 71.369  1.9356 51.304  1.9401  48.544  4.0746  53.813  3.7036  69.509  2.9310 73.228  2.5288 -3.719261      3.871134  
1 1 1 -10 1  12 f 36.814  1.2553 13.425  0.6457  15.396  1.4648  11.871  1.1547  39.201  1.8684 34.428  1.6770 4.772980       2.510601  
1 1 1 -10 1  13 o 57.343  1.8633 32.988  1.5097  32.268  2.9299  33.752  3.1144  56.702  2.5836 57.983  2.6856 -1.280952      3.726595  
1 1 1 -10 1  14 o 85.377  1.9869 73.095  2.3847  75.561  5.1410  70.962  4.4480  86.694  2.9650 84.059  2.6457 2.634216       3.973813  
1 1 1 -10 1  15 o 69.795  1.6277 48.856  1.5941  49.213  3.4443  48.549  2.9675  70.015  2.4597 69.575  2.1326 0.4398956      3.255482  
1 1 1 -10 1  16 o 10.387  1.8196 1.0990  0.2844  1.7958  0.6060  0.4827  0.5360  13.167  2.3894 7.6078  2.7448 5.558784       3.639105  
1 1 1 -10 1  17 o 53.957  1.4608 29.222  1.1136  27.596  2.1559  30.958  2.3033  52.408  2.0568 55.506  2.0748 -3.098114      2.921535  
1 1 1 -10 1  18 o 81.404  1.6090 66.816  1.8523  66.701  3.7236  66.929  3.6856  81.330  2.2892 81.477  2.2617 -0.1471863     3.218058  
1 1 1 -10 1  19 o 28.910  1.2340 8.3559  0.4985  6.5492  0.9142  10.523  1.0965  25.493  1.7930 32.327  1.6960 -6.834484      2.468024  
1 1 1 -10 1  20 o 25.242  1.1649 6.4580  0.4089  6.6948  0.7495  6.1738  0.8995  25.779  1.4538 24.704  1.8206 1.074907       2.329854  
1 1 1 -10 1  21 o 11.780  1.5494 1.3823  0.2451  2.0272  0.6194  0.9601  0.4056  14.061  2.2025 9.4988  2.1799 4.562137       3.098894  
1 1 1 -10 1  22 o 40.310  1.9528 17.274  1.1062  17.992  2.1178  16.488  2.3160  41.351  2.5608 39.269  2.9489 2.082085       3.905579  
1 1 1 -10 1  23 o 26.851  1.8555 7.7256  0.6992  8.4331  1.5384  7.1362  1.2817  27.869  2.7600 25.833  2.4807 2.035376       3.710958  
1 1 1 -10 1  24 o 6.4983  1.6085 0.4265  0.1777  0.5712  0.4268  0.3233  0.3045  7.2330  2.4628 5.7635  2.0698 1.469491       3.217051  
1 1 1 -10 1  25 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -10 2  1  o 30.555  1.6288 9.3544  0.7027  8.7995  1.4104  9.9055  1.4006  29.650  2.3784 31.460  2.2259 -1.810013      3.257509  
1 1 1 -10 2  2  o 55.821  2.8234 31.229  2.1400  31.308  5.1240  31.172  3.6748  55.858  4.5866 55.783  3.2939 0.7498932E-01  5.646802  
1 1 1 -10 2  3  o 70.596  1.7064 49.667  1.6809  52.163  3.7680  47.658  3.0348  72.184  2.6100 69.007  2.1989 3.176628       3.412808  
1 1 1 -10 2  4  o 207.325 2.8019 431.640 7.9994  425.368 18.358  436.483 14.177  205.920 4.4576 208.731 3.3960 -2.810867      5.603822  
1 1 1 -10 2  5  o 287.352 3.4487 825.970 13.088  844.410 33.465  814.128 21.493  289.733 5.7751 284.971 3.7711 4.762695       6.897324  
1 1 1 -10 2  6  o 112.656 2.2936 126.976 3.3574  128.308 8.8195  126.157 5.4212  113.071 3.9000 112.242 2.4149 0.8283615      4.587146  
1 1 1 -10 2  7  o 75.355  2.9039 56.916  2.9649  57.641  7.1580  56.403  5.0613  75.713  4.7270 74.997  3.3744 0.7162170      5.807877  
1 1 1 -10 2  8  o 77.242  3.0100 58.762  3.0833  66.159  8.0478  54.169  4.9984  81.020  4.9665 73.464  3.4019 7.556305       6.019924  
1 1 1 -10 2  9  o 96.863  2.8358 93.298  2.8716  91.829  3.9751  97.121  10.343  95.742  2.0760 97.984  5.2781 -2.242126      5.671667  
1 1 1 -10 2  10 o 101.684 2.3667 103.884 3.4024  105.870 6.7704  101.877 6.8397  102.668 3.2972 100.700 3.3961 1.967941       4.733426  
1 1 1 -10 2  11 o 56.330  1.3896 31.813  1.1056  34.092  2.2364  29.584  2.1864  58.329  1.9171 54.330  2.0121 3.999275       2.779160  
1 1 1 -10 2  12 o 42.809  1.0945 18.344  0.6623  19.264  1.3503  17.458  1.2998  43.863  1.5392 41.755  1.5565 2.107647       2.189055  
1 1 1 -10 2  13 o 70.970  1.9073 50.510  1.9116  52.373  3.9796  48.789  3.6786  72.221  2.7551 69.718  2.6382 2.502731       3.814559  
1 1 1 -10 2  14 o 38.700  1.3954 14.936  0.7582  13.922  1.3935  16.145  1.6631  37.273  1.8693 40.128  2.0722 -2.854969      2.790787  
1 1 1 -10 2  15 o 56.994  1.6563 32.580  1.3339  31.743  2.5884  33.468  2.7522  56.244  2.3010 57.745  2.3831 -1.500790      3.312654  
1 1 1 -10 2  16 o 14.036  1.6054 2.0996  0.2935  1.4554  0.6337  2.6552  0.5466  11.795  2.7368 16.276  1.6790 -4.481152      3.210756  
1 1 1 -10 2  17 o 50.873  1.3430 25.805  0.9326  24.826  1.5990  27.176  2.2380  49.752  1.6069 51.993  2.1522 -2.240494      2.685937  
1 1 1 -10 2  18 o 45.458  1.2344 20.774  0.7929  21.054  1.5567  20.483  1.6160  45.777  1.7003 45.140  1.7900 0.6371269      2.468818  
1 1 1 -10 2  19 o 24.238  1.4606 5.8704  0.4953  6.8285  1.1164  5.1062  0.8904  25.985  2.1481 22.490  1.9796 3.495796       2.921196  
1 1 1 -10 2  20 o 18.595  1.2097 3.2370  0.2959  4.9685  0.8312  2.2799  0.4595  22.153  1.8760 15.038  1.5277 7.115591       2.419366  
1 1 1 -10 2  21 o 37.600  1.4168 14.471  0.7487  13.922  1.5762  14.969  1.4260  36.864  2.1379 38.337  1.8598 -1.472466      2.833651  
1 1 1 -10 2  22 o 33.105  1.7292 11.438  0.8039  12.253  1.7569  10.750  1.4819  34.105  2.5757 32.106  2.3078 1.998550       3.458374  
1 1 1 -10 2  23 o 44.064  2.9938 22.987  1.8189  26.856  4.3239  20.177  3.1396  46.433  4.6560 41.696  3.7648 4.737514       5.987678  
1 1 1 -10 2  24 o 10.766  1.6909 1.2904  0.2334  1.5293  0.6347  1.1515  0.3691  11.290  2.8169 10.242  1.8713 1.047363       3.381835  
1 1 1 -10 2  25 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -10 3  1  o 237.079 2.3086 563.059 7.7394  566.449 15.390  559.631 15.568  237.800 3.2360 236.357 3.2934 1.442703       4.617163  
1 1 1 -10 3  2  o 18.350  1.2228 3.3685  0.3172  3.3552  0.6237  3.3824  0.6455  18.313  1.7029 18.387  1.7554 -0.7367897E-01 2.445625  
1 1 1 -10 3  3  o 176.437 2.2550 312.111 5.6190  295.596 11.297  328.455 11.180  171.780 3.2882 181.095 3.0868 -9.314804      4.509990  
1 1 1 -10 3  4  o 65.292  2.1398 42.454  1.9301  40.828  3.3919  44.600  4.4785  63.861  2.6557 66.723  3.3560 -2.862503      4.279661  
1 1 1 -10 3  5  o 20.967  1.6032 4.2228  0.4547  5.5604  1.1733  3.3763  0.7425  23.567  2.4892 18.368  2.0212 5.199141       3.206454  
1 1 1 -10 3  6  o 110.464 2.2331 122.699 3.2420  120.576 8.2622  124.070 5.3357  109.619 3.7686 111.309 2.3968 -1.690178      4.466212  
1 1 1 -10 3  7  o 49.631  1.6451 24.365  1.1303  27.222  2.6472  22.236  1.9726  52.132  2.5390 47.130  2.0928 5.002602       3.290296  
1 1 1 -10 3  8  f 108.370 2.2172 117.926 3.3928  114.074 6.9149  121.635 6.6612  106.619 3.2428 110.121 3.0245 -3.501793      4.434317  
1 1 1 -10 3  9  o 80.649  2.7461 65.316  3.1166  67.821  6.6847  63.128  5.8390  82.069  4.0726 79.228  3.6849 2.840828       5.492229  
1 1 1 -10 3  10 o 142.251 2.9701 203.919 5.4438  203.390 14.441  204.238 8.7377  141.863 5.0896 142.638 3.0629 -0.7745514     5.940141  
1 1 1 -10 3  11 o 96.994  2.6848 93.093  3.5614  106.866 8.7008  83.549  6.0294  102.862 4.2293 91.126  3.3083 11.73582       5.369542  
1 1 1 -10 3  12 o 125.667 2.2495 158.886 3.9672  159.998 7.4239  157.611 8.5205  126.190 2.9416 125.144 3.4043 1.045502       4.499074  
1 1 1 -10 3  13 o 84.358  1.8938 71.378  2.2480  70.452  4.2331  72.427  4.7936  83.793  2.5259 84.923  2.8223 -1.130379      3.787597  
1 1 1 -10 3  14 o 79.139  1.7740 62.986  1.9803  66.716  3.9015  59.142  4.0213  81.536  2.3925 76.742  2.6200 4.794281       3.548040  
1 1 1 -10 3  15 o 58.156  1.4027 33.895  1.1532  32.536  2.2570  35.314  2.3578  56.966  1.9810 59.347  1.9864 -2.381474      2.805441  
1 1 1 -10 3  16 o 126.650 3.1106 162.833 5.5686  160.677 10.900  165.085 11.385  125.823 4.3315 127.478 4.4655 -1.655106      6.221147  
1 1 1 -10 3  17 o 10.502  1.7487 1.1412  0.2484  1.2372  0.5993  1.0733  0.4242  10.865  2.7533 10.139  2.1565 0.7261267      3.497311  
1 1 1 -10 3  18 o 42.812  1.6223 18.495  0.9602  18.474  2.1866  18.512  1.7119  42.744  2.5578 42.880  1.9962 -0.1361427     3.244531  
1 1 1 -10 3  19 o 64.314  2.9084 41.945  2.3713  47.774  6.6993  38.752  3.6704  67.058  4.9952 61.571  2.9807 5.487892       5.816864  
1 1 1 -10 3  20 o 17.333  1.5109 3.0687  0.3621  2.9187  0.8092  3.1902  0.6554  16.912  2.3924 17.754  1.8460 -0.8411484     3.021817  
1 1 1 -10 3  21 o 23.905  1.1976 5.8084  0.3988  5.7777  0.8838  5.8336  0.7267  23.810  1.8560 24.001  1.5139 -0.1902828     2.395121  
1 1 1 -10 3  22 o 7.5137  1.6861 0.3883  0.2543  -0.3516 0.5121  1.1184  0.5053  4.9037  2.2565 10.124  2.5060 -5.220006      3.372258  
1 1 1 -10 3  23 o 24.667  1.6811 6.1409  0.5420  8.1939  1.5112  4.9928  0.8451  27.454  2.7523 21.880  1.9311 5.573376       3.362212  
1 1 1 -10 3  24 o 12.323  1.9337 1.7763  0.3225  2.0644  0.7488  1.5584  0.5664  13.068  2.9368 11.578  2.5163 1.490312       3.867329  
1 1 1 -10 3  25 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -10 4  1  o 126.522 1.7423 160.982 3.0060  165.164 5.2501  155.381 7.0324  128.473 2.0433 124.571 2.8226 3.901291       3.484587  
1 1 1 -10 4  2  o 108.290 1.7670 117.458 2.7002  119.371 5.2328  115.419 5.5792  109.206 2.3958 107.374 2.5980 1.831802       3.534081  
1 1 1 -10 4  3  o 142.049 2.1882 202.007 4.3918  198.974 8.5337  205.223 9.0484  140.955 3.0271 143.142 3.1606 -2.186829      4.376398  
1 1 1 -10 4  4  o 37.772  2.8780 14.306  1.5373  14.309  3.0839  14.303  3.0654  37.775  4.0819 37.769  4.0581 0.6385803E-02  5.755919  
1 1 1 -10 4  5  o 121.053 2.1115 146.794 3.6144  145.685 7.1541  147.926 7.3049  120.592 2.9662 121.514 3.0058 -0.9211502     4.222960  
1 1 1 -10 4  6  o 20.691  1.5414 4.1802  0.4372  3.5717  0.7377  5.0654  1.0731  18.890  1.9525 22.491  2.3857 -3.600731      3.082817  
1 1 1 -10 4  7  o 37.950  1.3913 14.356  0.7439  12.930  1.3959  15.984  1.5926  35.940  1.9420 39.960  1.9927 -4.019756      2.782510  
1 1 1 -10 4  8  o 105.574 2.5811 112.246 3.7829  114.450 6.8582  109.535 8.4365  106.788 3.2111 104.359 4.0420 2.428314       5.162295  
1 1 1 -10 4  9  o 171.678 3.3225 298.665 6.8370  293.712 20.205  301.198 10.334  170.128 5.9380 173.228 2.9827 -3.099854      6.645066  
1 1 1 -10 4  10 o 84.606  2.9089 72.049  3.4106  72.496  7.7292  71.697  6.1041  84.772  4.5589 84.441  3.6145 0.3310699      5.817862  
1 1 1 -10 4  11 o 70.496  2.2115 49.796  2.1798  51.966  4.8369  48.016  3.9682  71.859  3.3655 69.134  2.8699 2.725212       4.423042  
1 1 1 -10 4  12 o 50.711  1.9396 25.734  1.3346  26.367  3.2234  25.287  2.2775  51.208  3.1474 50.215  2.2677 0.9932747      3.879261  
1 1 1 -10 4  13 o 83.337  2.2727 69.597  2.5985  68.190  4.5236  71.496  6.1060  82.413  2.7445 84.262  3.6232 -1.849228      4.545308  
1 1 1 -10 4  14 o 10.807  1.7455 1.2542  0.2732  1.7535  0.4849  0.6101  0.6255  13.228  1.8328 8.3865  2.9711 4.841851       3.490913  
1 1 1 -10 4  15 o 13.274  1.8132 1.7660  0.3295  1.1477  0.5772  2.5886  0.7679  10.491  2.7265 16.058  2.3911 -5.566456      3.626473  
1 1 1 -10 4  16 o 29.073  1.3815 8.5564  0.5544  7.8136  1.2278  9.1680  1.0108  27.900  2.2004 30.245  1.6710 -2.345821      2.763017  
1 1 1 -10 4  17 o 30.502  1.4514 9.3540  0.6257  9.7911  1.2579  8.9214  1.2450  31.214  2.0149 29.790  2.0897 1.424154       2.902886  
1 1 1 -10 4  18 o 59.036  2.1282 35.357  1.7723  31.705  3.3982  39.338  3.7043  55.845  3.0425 62.227  2.9765 -6.381985      4.256305  
1 1 1 -10 4  19 o 57.159  1.7453 32.930  1.3237  34.470  3.3732  31.935  2.1785  58.080  2.9039 56.238  1.9369 1.842064       3.490575  
1 1 1 -10 4  20 o 37.484  1.5509 14.402  0.7907  13.614  1.8436  14.994  1.3846  36.474  2.5272 38.494  1.7985 -2.020172      3.101821  
1 1 1 -10 4  21 o 30.486  1.5029 9.4551  0.6285  10.140  1.4941  8.9581  1.0850  31.329  2.3845 29.643  1.8301 1.686216       3.005857  
1 1 1 -10 4  22 o 35.288  1.8426 13.137  0.9096  13.502  2.0001  12.833  1.6682  35.581  2.8106 34.995  2.3835 0.5850258      3.685193  
1 1 1 -10 4  23 o 37.126  2.3669 15.534  1.2084  16.282  2.8101  14.970  2.1201  37.329  3.7639 36.924  2.8709 0.4052620      4.733847  
1 1 1 -10 4  24 o 18.464  1.9787 4.0326  0.4749  3.6089  1.0981  4.3555  0.8369  16.958  3.3572 19.970  2.0953 -3.012531      3.957384  
1 1 1 -10 4  25 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -10 5  1  o 178.244 2.4152 318.266 6.0875  312.586 12.041  324.074 12.312  176.637 3.4085 179.852 3.4228 -3.215393      4.830428  
1 1 1 -10 5  2  o 188.354 2.3732 355.798 6.3088  367.819 12.334  343.211 12.914  191.628 3.2182 185.080 3.4889 6.547836       4.746498  
1 1 1 -10 5  3  o 100.562 2.3133 101.103 3.2605  98.801  6.0103  103.833 7.1265  99.326  3.0255 101.799 3.5003 -2.473053      4.626642  
1 1 1 -10 5  4  o 96.727  1.7422 93.642  2.3827  91.852  4.6958  95.485  4.8371  95.789  2.4511 97.664  2.4764 -1.874916      3.484312  
1 1 1 -10 5  5  o 57.947  2.0772 33.428  1.6914  30.186  3.1115  37.288  3.7060  54.893  2.8342 61.001  3.0376 -6.107750      4.154483  
1 1 1 -10 5  6  o 45.978  1.9126 21.138  1.2413  19.368  2.3796  23.068  2.5948  43.969  2.7059 47.987  2.7037 -4.017254      3.825198  
1 1 1 -10 5  7  o 101.663 2.6831 103.746 3.8307  104.002 8.2276  103.523 7.1682  101.753 4.0429 101.573 3.5286 0.1806564      5.366193  
1 1 1 -10 5  8  o 90.365  2.4146 82.544  2.9288  79.135  7.0884  84.945  4.9911  88.692  3.9961 92.038  2.7114 -3.345993      4.829119  
1 1 1 -10 5  9  o 44.679  1.5579 19.988  0.9795  20.235  2.0872  19.771  1.8455  44.933  2.3225 44.424  2.0771 0.5084076      3.115864  
1 1 1 -10 5  10 o 83.986  3.1840 70.880  3.5802  69.603  5.9851  72.781  8.9102  83.186  3.5974 84.786  5.2545 -1.599815      6.368025  
1 1 1 -10 5  11 o 71.385  2.6209 50.960  2.4720  53.206  6.3543  49.531  4.0461  72.554  4.3790 70.215  2.8812 2.338791       5.241828  
1 1 1 -10 5  12 o 49.954  1.8140 25.023  1.2433  25.208  2.9035  24.885  2.1743  50.090  2.8983 49.819  2.1823 0.2709122      3.628037  
1 1 1 -10 5  13 o 98.909  3.9178 99.908  5.0003  97.352  13.104  101.485 8.0856  97.508  6.7196 100.309 4.0303 -2.801056      7.835609  
1 1 1 -10 5  14 o 64.506  2.7903 42.324  2.3785  40.491  5.9358  43.549  3.9687  63.204  4.6958 65.807  3.0154 -2.603176      5.580575  
1 1 1 -10 5  15 o 7.4339  1.9552 0.3921  0.2742  0.5657  0.4475  0.1172  0.7082  7.6755  2.5219 7.1923  2.9885 0.4831691      3.910391  
1 1 1 -10 5  16 o 38.863  1.4152 15.228  0.7406  14.719  1.7855  15.588  1.2654  38.285  2.3318 39.442  1.6041 -1.157555      2.830322  
1 1 1 -10 5  17 o 11.647  2.1024 1.3337  0.3421  2.1752  0.8713  0.7898  0.5632  14.385  3.1165 8.9095  2.8229 5.475631       4.204884  
1 1 1 -10 5  18 o 41.496  3.7320 0.0000  0.0000  ?       ?       17.676  3.0973  ?       ?      41.496  3.7320 ?              ?         
1 1 1 -10 5  19 o 70.344  2.9047 51.355  2.6816  53.591  6.9414  49.948  4.3697  70.937  4.8927 69.751  3.1324 1.185936       5.809494  
1 1 1 -10 5  20 o 44.003  1.6778 19.782  0.9390  19.772  2.5407  19.788  1.4896  43.762  2.9028 44.243  1.6834 -0.4809799     3.355654  
1 1 1 -10 5  21 f 31.745  1.8979 10.346  0.7254  11.079  2.1718  9.9780  1.0893  32.189  3.3735 31.301  1.7400 0.8882236      3.795822  
1 1 1 -10 5  22 o 37.756  2.2419 15.403  1.0621  15.782  2.9228  15.186  1.6684  37.323  3.9156 38.188  2.1845 -0.8645134     4.483710  
1 1 1 -10 5  23 o 6.8458  1.7323 0.3751  0.2289  -0.0955 0.6361  0.6395  0.3575  6.0295  2.6678 7.6621  2.2103 -1.632631      3.464509  
1 1 1 -10 5  24 o 25.699  3.8561 11.073  1.3302  10.031  3.1911  11.817  2.2811  21.394  6.7104 30.005  3.8013 -8.610245      7.712274  
1 1 1 -10 5  25 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -10 6  1  o 111.026 2.1101 123.474 3.3092  122.279 6.7859  124.611 6.4589  110.497 3.0706 111.555 2.8949 -1.058006      4.220102  
1 1 1 -10 6  2  o 136.093 2.1192 185.478 4.0728  185.524 8.4078  185.435 7.8993  136.103 3.0888 136.083 2.9024 0.2064514E-01  4.238429  
1 1 1 -10 6  3  o 80.571  1.9521 63.933  2.0099  69.172  5.5546  60.962  3.1496  83.091  3.3425 78.052  2.0176 5.039604       3.904241  
1 1 1 -10 6  4  o 163.660 2.4689 266.900 5.4479  259.662 9.1732  277.485 13.415  161.010 2.8486 166.310 4.0332 -5.299622      4.937746  
1 1 1 -10 6  5  o 94.999  1.4825 90.391  1.9872  91.641  3.8458  89.054  4.1119  95.683  2.0097 94.314  2.1799 1.368507       2.964899  
1 1 1 -10 6  6  o 36.307  1.2958 13.153  0.6635  12.167  1.2538  14.261  1.4092  34.867  1.7979 37.747  1.8666 -2.879677      2.591635  
1 1 1 -10 6  7  o 84.403  2.5005 71.380  2.9773  68.469  5.6622  74.608  6.2786  82.601  3.4275 86.205  3.6417 -3.604424      5.000945  
1 1 1 -10 6  8  o 26.478  1.3402 7.0221  0.5016  6.7350  0.9965  7.3130  1.0101  25.933  1.9213 27.024  1.8690 -1.090946      2.680397  
1 1 1 -10 6  9  o 107.055 2.4780 115.175 3.7360  115.080 7.0965  115.282 7.8893  107.036 3.3150 107.074 3.6840 -0.3761292E-01 4.955954  
1 1 1 -10 6  10 o 71.739  2.4120 51.805  2.4251  51.142  5.2332  52.377  4.5193  71.279  3.6709 72.199  3.1298 -0.9199371     4.824057  
1 1 1 -10 6  11 o 66.845  1.7882 44.841  1.6904  45.222  3.3805  44.460  3.3812  67.130  2.5179 66.560  2.5399 0.5698624      3.576450  
1 1 1 -10 6  12 o 118.784 2.9474 142.033 4.9286  150.709 10.597  134.489 9.2139  122.117 4.3390 115.452 3.9904 6.664795       5.894895  
1 1 1 -10 6  13 o 59.255  2.2137 35.320  1.7887  35.146  4.2265  35.448  3.1011  59.081  3.5768 59.429  2.6091 -0.3483124     4.427316  
1 1 1 -10 6  14 o 49.783  1.6998 24.556  1.1609  27.099  2.7859  22.739  1.9901  51.943  2.6817 47.622  2.0895 4.320999       3.399610  
1 1 1 -10 6  15 o 90.604  2.3556 82.859  3.0129  78.715  6.1016  86.901  5.9519  88.337  3.4536 92.872  3.2044 -4.535492      4.711214  
1 1 1 -10 6  16 o 83.028  2.9069 71.090  3.1119  64.678  7.9776  75.191  5.1022  79.640  5.0086 86.417  2.9521 -6.776802      5.813848  
1 1 1 -10 6  17 o 12.441  1.8704 1.5408  0.3237  0.9626  0.5575  2.3411  0.7716  9.6450  2.7534 15.236  2.5322 -5.591463      3.740736  
1 1 1 -10 6  18 o 12.590  2.0581 1.5008  0.3100  2.3170  1.0082  1.1385  0.4475  14.758  3.4703 10.422  2.2138 4.336287       4.116269  
1 1 1 -10 6  19 o 42.649  1.3753 18.374  0.8247  18.589  1.7647  18.186  1.5483  42.855  2.0590 42.442  1.8240 0.4120712      2.750663  
1 1 1 -10 6  20 o 33.137  1.6156 10.805  0.6097  12.387  2.0217  10.122  0.8730  34.584  2.9229 31.690  1.3774 2.894213       3.231164  
1 1 1 -10 6  21 o 31.638  1.9032 10.270  0.7684  11.284  2.1228  9.6948  1.2042  32.511  3.2647 30.765  1.9572 1.746016       3.806382  
1 1 1 -10 6  22 o 28.916  1.6436 8.7522  0.6706  9.0975  1.4086  8.4385  1.2801  29.419  2.3941 28.413  2.2526 1.005993       3.287225  
1 1 1 -10 6  23 o 14.361  1.8590 2.3359  0.3533  1.9478  0.8030  2.6407  0.6307  12.892  3.1391 15.830  1.9922 -2.937915      3.717917  
1 1 1 -10 6  24 o 9.5746  1.7351 0.9619  0.2121  1.6865  0.6496  0.6107  0.3149  11.801  2.7924 7.3486  2.0603 4.451962       3.470247  
1 1 1 -10 6  25 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -10 7  1  o 262.490 2.8581 692.497 10.133  700.179 17.321  681.669 24.416  264.371 3.2759 260.608 4.6844 3.762451       5.716215  
1 1 1 -10 7  2  o 164.449 2.1161 270.811 4.9195  273.578 10.027  268.146 9.6576  165.270 3.0336 163.628 2.9511 1.641968       4.232203  
1 1 1 -10 7  3  o 54.610  2.3624 29.756  1.8148  32.140  3.9348  27.716  3.3682  56.626  3.4744 52.594  3.2021 4.032276       4.724872  
1 1 1 -10 7  4  o 93.552  2.1075 87.052  2.6908  91.898  6.4666  83.598  4.6083  95.738  3.3772 91.365  2.5219 4.373108       4.214944  
1 1 1 -10 7  5  o 76.091  2.1723 57.494  2.2650  61.751  5.4133  54.431  3.8945  78.468  3.4493 73.714  2.6416 4.753380       4.344651  
1 1 1 -10 7  6  o 122.769 2.5883 151.194 4.4924  146.281 8.8248  156.288 9.1508  120.739 3.6545 124.799 3.6662 -4.060020      5.176529  
1 1 1 -10 7  7  o 100.624 2.8283 101.788 4.0202  101.995 8.2733  101.592 7.8202  100.709 4.1075 100.539 3.8891 0.1699371      5.656568  
1 1 1 -10 7  8  o 67.376  2.5281 45.045  2.3013  49.067  5.7177  42.336  3.8515  69.805  4.0955 64.947  2.9651 4.857170       5.056159  
1 1 1 -10 7  9  f 91.674  2.6281 84.435  3.3925  83.159  6.4090  85.870  7.2079  90.965  3.5228 92.384  3.9010 -1.419441      5.256247  
1 1 1 -10 7  10 o 103.156 2.5983 106.559 3.7099  112.366 8.5621  102.118 6.5464  105.541 4.0563 100.771 3.2482 4.770576       5.196545  
1 1 1 -10 7  11 o 23.943  1.4365 5.7563  0.4850  5.4397  0.9910  6.0598  0.9497  23.295  2.1272 24.592  1.9310 -1.297062      2.872930  
1 1 1 -10 7  12 o 152.452 2.1533 233.707 4.6189  232.178 9.7838  235.074 8.7497  151.934 3.2198 152.971 2.8599 -1.037796      4.306505  
1 1 1 -10 7  13 o 114.621 2.7695 132.437 4.4798  134.362 9.3485  130.665 8.6018  115.386 4.0510 113.856 3.7775 1.530731       5.538930  
1 1 1 -10 7  14 o 65.424  1.7679 42.984  1.6344  45.214  3.2796  40.770  3.2579  67.121  2.4430 63.726  2.5562 3.394962       3.535868  
1 1 1 -10 7  15 o 66.987  1.7068 45.047  1.6006  45.342  3.4946  44.797  2.9532  67.166  2.6015 66.808  2.2102 0.3582001      3.413585  
1 1 1 -10 7  16 o 82.874  2.1330 67.736  2.2638  75.056  6.2716  63.601  3.5426  86.162  3.6394 79.587  2.2256 6.575005       4.266007  
1 1 1 -10 7  17 o 53.108  1.9314 28.234  1.3057  29.485  3.5867  27.517  2.0531  53.896  3.3274 52.320  1.9621 1.575825       3.862850  
1 1 1 -10 7  18 f 55.934  1.9957 31.605  1.4617  32.681  3.8054  30.934  2.3732  56.512  3.3669 55.357  2.1436 1.155273       3.991330  
1 1 1 -10 7  19 o 59.443  2.0116 36.398  1.6638  34.189  3.6212  38.276  3.0779  57.607  3.1430 61.280  2.5114 -3.672504      4.023119  
1 1 1 -10 7  20 o 19.434  1.4786 3.9880  0.3841  2.9597  0.8407  4.8530  0.7072  16.968  2.4775 21.899  1.6146 -4.931896      2.957157  
1 1 1 -10 7  21 o 9.7538  1.7342 1.0247  0.2326  0.7635  0.6446  1.1721  0.3639  8.7815  3.0252 10.726  1.6965 -1.944640      3.468378  
1 1 1 -10 7  22 o 13.721  1.6789 2.0967  0.2825  1.6788  0.7279  2.3617  0.4618  12.234  2.9949 15.208  1.5182 -2.973994      3.357732  
1 1 1 -10 7  23 o 16.128  1.4971 2.4815  0.2915  3.8583  0.9615  1.8826  0.4182  18.768  2.5616 13.487  1.5504 5.281086       2.994270  
1 1 1 -10 7  24 o 15.809  1.9103 2.9271  0.3977  3.0794  0.9587  2.8192  0.6796  15.655  3.1728 15.963  2.1285 -0.3083801     3.820625  
1 1 1 -10 7  25 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -10 8  1  o 189.955 2.2660 361.250 6.0802  372.519 12.608  350.753 11.743  192.806 3.2696 187.104 3.1382 5.702209       4.531983  
1 1 1 -10 8  2  o 19.874  1.0159 3.9523  0.2850  3.9226  0.5888  3.9802  0.5524  19.801  1.4868 19.946  1.3848 -0.1453724     2.031787  
1 1 1 -10 8  3  o 43.603  1.6911 18.964  1.0386  21.558  2.2145  16.672  1.9561  46.400  2.3863 40.805  2.3968 5.595367       3.382228  
1 1 1 -10 8  4  o 202.264 2.0784 409.878 5.9419  414.636 12.158  405.331 11.622  203.404 2.9886 201.123 2.8892 2.281036       4.156841  
1 1 1 -10 8  5  o 39.907  1.2770 15.870  0.7152  15.017  1.3152  16.887  1.5676  38.738  1.6976 41.075  1.9082 -2.337494      2.554043  
1 1 1 -10 8  6  o 53.744  1.8661 28.959  1.4043  28.730  3.0490  29.154  2.6034  53.538  2.8475 53.949  2.4128 -0.4109039     3.732246  
1 1 1 -10 8  7  o 34.704  1.6058 12.112  0.7828  12.854  1.5031  11.305  1.6334  35.823  2.0979 33.586  2.4317 2.236893       3.211580  
1 1 1 -10 8  8  o 46.482  1.5793 21.553  1.0172  20.828  1.8034  22.490  2.3331  45.600  1.9774 47.364  2.4630 -1.763638      3.158523  
1 1 1 -10 8  9  o 93.879  1.7401 88.746  2.2874  83.066  4.8557  93.805  4.3248  91.006  2.6678 96.752  2.2350 -5.746597      3.480249  
1 1 1 -10 8  10 o 55.022  1.7944 30.392  1.3924  30.168  2.9026  30.599  2.6763  54.818  2.6474 55.226  2.4230 -0.4077034     3.588874  
1 1 1 -10 8  11 o 60.224  1.8531 36.430  1.5757  35.621  3.2318  37.199  3.0749  59.564  2.7129 60.885  2.5252 -1.321644      3.706252  
1 1 1 -10 8  12 o 63.045  2.0198 39.807  1.7906  41.816  3.8699  38.077  3.3325  64.506  2.9996 61.583  2.7057 2.923576       4.039590  
1 1 1 -10 8  13 o 126.649 3.1163 161.872 5.5645  154.112 10.521  170.582 11.811  123.482 4.2603 129.816 4.5492 -6.334213      6.232565  
1 1 1 -10 8  14 o 43.530  1.5502 18.940  0.9448  19.781  2.0849  18.243  1.7277  44.401  2.3478 42.659  2.0250 1.742126       3.100448  
1 1 1 -10 8  15 o 38.109  1.4725 14.576  0.7929  14.378  1.6161  14.767  1.5566  37.852  2.1347 38.366  2.0286 -0.5141983     2.944899  
1 1 1 -10 8  16 o 65.605  1.7992 42.593  1.5831  47.109  4.0157  39.654  2.6134  68.364  2.9370 62.846  2.0792 5.517723       3.598484  
1 1 1 -10 8  17 o 43.630  1.7512 18.270  0.9302  22.308  2.8709  16.334  1.3760  46.926  3.0589 40.334  1.7057 6.592434       3.502335  
1 1 1 -10 8  18 o 47.959  1.9812 24.042  1.1956  20.903  3.1388  25.974  1.9311  45.147  3.4763 50.771  1.9018 -5.624096      3.962490  
1 1 1 -10 8  19 o 21.844  1.6398 4.8600  0.4426  4.8350  1.2528  4.8737  0.6843  21.698  2.8869 21.990  1.5559 -0.2926273     3.279506  
1 1 1 -10 8  20 o 34.727  1.4514 12.056  0.6681  13.512  1.7406  11.149  1.0842  36.271  2.3995 33.183  1.6337 3.088017       2.902886  
1 1 1 -10 8  21 o 42.319  5.5740 24.384  2.2710  26.245  8.3710  23.691  3.1165  37.658  10.643 46.979  3.3169 -9.320862      11.14795  
1 1 1 -10 8  22 o 27.129  1.7253 7.7597  0.5835  7.8340  1.6235  7.7181  0.9108  26.837  3.0247 27.421  1.6607 -0.5845356     3.450646  
1 1 1 -10 8  23 o 37.603  2.4698 16.599  1.2198  17.374  3.0948  16.096  2.0134  37.056  4.1758 38.150  2.6388 -1.093822      4.939645  
1 1 1 -10 8  24 o 13.231  2.0062 2.1746  0.3689  1.6410  0.7990  2.6322  0.6854  11.143  3.3309 15.320  2.2371 -4.176287      4.012424  
1 1 1 -10 8  25 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -10 9  1  o 136.519 2.4987 187.730 4.6447  181.738 10.916  192.168 8.0846  134.552 4.0565 138.487 2.9189 -3.935165      4.997493  
1 1 1 -10 9  2  o 95.974  2.0064 91.887  2.3132  93.516  6.9029  91.066  3.4791  96.556  3.5745 95.391  1.8236 1.165558       4.012830  
1 1 1 -10 9  3  o 55.675  1.7183 31.028  1.3523  30.199  2.6413  31.896  2.7708  54.915  2.4049 56.435  2.4549 -1.520111      3.436554  
1 1 1 -10 9  4  o 175.271 2.3101 307.806 5.6613  310.271 12.432  305.744 10.395  175.876 3.5343 174.666 2.9756 1.210175       4.620155  
1 1 1 -10 9  5  o 71.564  2.4523 51.717  2.3914  49.164  5.5727  53.637  4.1889  69.970  3.9822 73.158  2.8629 -3.187675      4.904532  
1 1 1 -10 9  6  o 68.085  2.1195 46.368  2.0302  44.446  3.7904  48.586  4.3717  66.579  2.8465 69.590  3.1410 -3.011246      4.238955  
1 1 1 -10 9  7  o 70.126  2.8582 49.857  2.7325  47.171  6.3462  51.888  4.7986  68.381  4.6404 71.870  3.3384 -3.489243      5.716446  
1 1 1 -10 9  8  o 111.095 2.2734 123.817 3.5652  127.471 7.4489  120.462 6.8381  112.653 3.3061 109.538 3.1213 3.114639       4.546788  
1 1 1 -10 9  9  o 43.363  1.2589 18.838  0.7716  19.322  1.5313  18.347  1.5552  43.925  1.7431 42.801  1.8168 1.124172       2.517803  
1 1 1 -10 9  10 o 46.482  1.3719 21.604  0.8890  21.174  1.6101  22.133  1.9850  45.976  1.7510 46.987  2.1123 -1.011333      2.743732  
1 1 1 -10 9  11 o 39.532  1.0937 15.649  0.6115  15.656  1.2266  15.641  1.2193  39.541  1.5511 39.523  1.5425 0.1852798E-01  2.187487  
1 1 1 -10 9  12 o 98.527  2.0937 97.421  2.9035  99.443  6.1926  95.636  5.4664  99.464  3.1130 97.590  2.8007 1.874649       4.187447  
1 1 1 -10 9  13 o 83.370  2.4858 70.154  2.8934  68.682  6.3260  71.396  5.3324  82.503  3.8338 84.237  3.1651 -1.734329      4.971525  
1 1 1 -10 9  14 o 18.955  1.3995 3.5672  0.3719  3.0487  0.6759  4.2014  0.8269  17.439  1.9380 20.471  2.0197 -3.031219      2.799089  
1 1 1 -10 9  15 o 34.870  1.5499 12.622  0.7262  9.4255  1.5804  15.340  1.3435  30.619  2.5806 39.120  1.7171 -8.500595      3.099704  
1 1 1 -10 9  16 o 51.987  1.6460 27.152  1.1959  27.493  2.6343  26.868  2.1903  52.261  2.5203 51.714  2.1177 0.5469971      3.291911  
1 1 1 -10 9  17 o 59.139  1.8308 34.916  1.4791  37.960  3.5734  32.766  2.5237  61.237  2.9177 57.040  2.2122 4.196396       3.661514  
1 1 1 -10 9  18 o 17.574  1.6189 3.3257  0.3617  2.2200  0.7850  4.2706  0.6708  14.542  2.7990 20.605  1.6277 -6.063380      3.237890  
1 1 1 -10 9  19 o 46.849  2.7161 23.264  1.2361  22.463  4.6738  23.552  1.6805  45.413  5.1459 48.284  1.7402 -2.871120      5.432214  
1 1 1 -10 9  20 f 34.504  1.6672 12.270  0.7040  11.976  2.0052  12.429  1.0850  33.942  2.9538 35.065  1.5471 -1.123234      3.334448  
1 1 1 -10 9  21 o 18.062  1.5212 3.2843  0.3505  3.6980  0.9784  3.0534  0.5461  18.798  2.6025 17.327  1.5760 1.471058       3.042487  
1 1 1 -10 9  22 o 33.003  2.1393 11.972  0.8579  11.609  2.4236  12.172  1.3280  31.775  3.8137 34.231  1.9397 -2.456253      4.278670  
1 1 1 -10 9  23 o 7.8105  1.5233 0.5939  0.1593  1.1272  0.4804  0.3292  0.2384  9.9740  2.4275 5.6470  1.8409 4.327071       3.046612  
1 1 1 -10 9  24 o 25.624  3.7049 0.0000  0.0000  ?       ?       8.8520  1.8987  ?       ?      25.624  3.7049 ?              ?         
1 1 1 -10 10 1  o 94.391  1.4468 89.364  1.9143  91.577  3.5872  86.831  4.1046  95.655  1.8751 93.128  2.2037 2.526611       2.893513  
1 1 1 -10 10 2  o 35.881  1.3736 12.856  0.6894  13.234  1.5210  12.543  1.2611  36.359  2.0916 35.403  1.7810 0.9561806      2.747174  
1 1 1 -10 10 3  o 22.295  1.3584 4.9741  0.4267  5.6461  0.8838  4.3466  0.8251  23.751  1.8604 20.838  1.9799 2.912897       2.716811  
1 1 1 -10 10 4  o 75.207  1.9416 56.771  1.9879  57.304  3.4420  56.042  4.7056  75.649  2.2750 74.765  3.1469 0.8839722      3.883129  
1 1 1 -10 10 5  o 38.433  1.4157 14.724  0.7664  16.333  1.6463  13.322  1.4339  40.388  2.0381 36.478  1.9655 3.909851       2.831427  
1 1 1 -10 10 6  f 61.381  1.8528 37.422  1.5659  35.219  2.7159  40.422  3.6978  59.286  2.2905 63.476  2.9128 -4.189838      3.705511  
1 1 1 -10 10 7  o 76.677  1.9248 58.038  1.9457  54.744  3.1476  63.370  5.0953  73.919  2.1291 79.434  3.2072 -5.515259      3.849609  
1 1 1 -10 10 8  o 74.018  2.1167 55.034  2.2110  56.403  4.3015  53.586  4.5493  74.977  2.8686 73.059  3.1134 1.917992       4.233444  
1 1 1 -10 10 9  o 80.252  2.2072 64.722  2.5044  66.133  5.0977  63.358  4.9229  81.109  3.1425 79.395  3.1003 1.714615       4.414421  
1 1 1 -10 10 10 o 84.356  2.0917 71.766  2.4786  76.290  4.7665  66.864  5.1639  87.166  2.7341 81.546  3.1663 5.619423       4.183396  
1 1 1 -10 10 11 o 76.023  2.3033 58.140  2.4763  57.692  4.9317  58.592  4.9738  75.729  3.2562 76.317  3.2586 -0.5883484     4.606654  
1 1 1 -10 10 12 o 52.587  1.4733 27.761  1.0933  29.320  2.1578  26.161  2.2159  54.091  1.9947 51.084  2.1689 3.006977       2.946678  
1 1 1 -10 10 13 o 12.600  1.9035 1.6546  0.3274  1.6580  0.7000  1.6516  0.6151  12.596  2.8455 12.605  2.5290 -0.9259224E-02 3.806945  
1 1 1 -10 10 14 o 48.602  1.6974 23.736  1.1647  23.070  2.3845  24.371  2.2766  47.928  2.4876 49.276  2.3101 -1.347675      3.394817  
1 1 1 -10 10 15 o 16.127  1.4900 2.6033  0.3376  3.0917  0.7171  2.1689  0.6379  17.554  2.0426 14.700  2.1699 2.854438       2.980002  
1 1 1 -10 10 16 o 19.350  2.1199 3.6296  0.5480  4.6369  1.4511  3.0183  0.8806  21.391  3.3919 17.308  2.5438 4.082771       4.239824  
1 1 1 -10 10 17 o 13.559  1.8573 2.0420  0.3351  1.0778  0.7441  2.8320  0.6098  10.334  3.2402 16.784  1.8165 -6.450611      3.714672  
1 1 1 -10 10 18 o 72.713  3.2048 55.718  3.0212  53.980  7.7895  56.820  4.9355  71.003  5.4853 74.423  3.3158 -3.420074      6.409648  
1 1 1 -10 10 19 o 8.0296  1.4409 0.6822  0.1634  0.5931  0.3678  0.7533  0.2939  7.5852  2.2585 8.4739  1.7899 -0.8887305     2.881720  
1 1 1 -10 10 20 o 45.009  1.7753 20.626  1.0984  22.555  2.6098  19.225  1.8967  46.651  2.7971 43.367  2.1869 3.284378       3.550553  
1 1 1 -10 10 21 o 38.530  1.7711 15.167  0.8690  16.969  2.4226  14.159  1.3550  39.877  3.0375 37.182  1.8221 2.695065       3.542135  
1 1 1 -10 10 22 o 12.730  1.7693 1.7768  0.2620  1.7047  0.7953  1.8122  0.3908  12.156  3.2196 13.305  1.4686 -1.148886      3.538676  
1 1 1 -10 10 23 o 6.4137  1.7165 0.3233  0.1898  0.0242  0.7187  0.4307  0.2579  6.5157  2.8637 6.3118  1.8933 0.2038746      3.432993  
1 1 1 -10 10 24 o 11.641  2.3713 0.0000  0.0000  ?       ?       1.6023  0.5329  ?       ?      11.641  2.3713 ?              ?         
1 1 1 -10 11 1  o 51.697  1.7784 26.765  1.2923  26.828  2.7626  26.709  2.4282  51.750  2.6692 51.645  2.3509 0.1047058      3.556847  
1 1 1 -10 11 2  o 161.424 2.4062 261.324 5.4923  268.049 11.090  254.726 10.881  163.483 3.3917 159.365 3.4139 4.117783       4.812370  
1 1 1 -10 11 3  o 87.734  2.1885 77.171  2.7153  76.827  5.4218  77.517  5.4396  87.538  3.0968 87.930  3.0931 -0.3924179     4.376971  
1 1 1 -10 11 4  o 162.479 2.3889 263.121 5.4419  289.280 12.065  241.629 9.9131  169.755 3.5537 155.203 3.1936 14.55264       4.777892  
1 1 1 -10 11 5  o 156.949 2.3652 247.271 5.2485  252.552 10.678  242.166 10.322  158.592 3.3664 155.305 3.3233 3.287277       4.730410  
1 1 1 -10 11 6  o 113.225 2.3439 128.883 3.7492  134.521 7.4505  123.172 7.5468  115.734 3.2188 110.716 3.4082 5.018303       4.687893  
1 1 1 -10 11 7  o 79.297  1.8266 62.783  1.9655  64.674  4.7548  61.450  3.3505  80.277  2.9615 78.317  2.1391 1.960091       3.653205  
1 1 1 -10 11 8  o 141.403 2.3011 199.915 4.5373  211.014 10.209  191.037 8.1674  144.860 3.5237 137.945 2.9604 6.915146       4.602169  
1 1 1 -10 11 9  o 126.313 2.1906 160.450 3.8056  160.714 6.7057  160.103 8.7993  126.524 2.6500 126.102 3.4890 0.4219513      4.381228  
1 1 1 -10 11 10 o 26.544  1.4682 7.0561  0.5506  7.3152  1.1414  6.8146  1.0635  27.014  2.1127 26.075  2.0394 0.9384403      2.936420  
1 1 1 -10 11 11 o 32.692  1.4601 10.699  0.6665  10.867  1.4752  10.560  1.2159  32.919  2.2407 32.465  1.8727 0.4546890      2.920213  
1 1 1 -10 11 12 o 54.666  1.1481 29.939  0.8869  30.514  1.7488  29.347  1.7996  55.200  1.5840 54.131  1.6623 1.069874       2.296179  
1 1 1 -10 11 13 o 92.429  2.8605 85.348  3.6110  80.348  6.1634  92.422  8.7200  89.317  3.4503 95.540  4.5635 -6.222115      5.721024  
1 1 1 -10 11 14 o 48.552  1.2375 23.541  0.8446  22.325  1.5665  24.964  1.8329  47.201  1.6594 49.902  1.8365 -2.701313      2.475083  
1 1 1 -10 11 15 o 79.953  1.9030 64.368  2.1451  66.258  4.1500  62.346  4.4400  81.191  2.5557 78.714  2.8203 2.477196       3.806032  
1 1 1 -10 11 16 o 21.114  1.6540 4.4672  0.4916  3.9092  0.9190  5.1088  1.0568  19.703  2.3321 22.524  2.3461 -2.820269      3.307972  
1 1 1 -10 11 17 o 25.535  2.5106 3.3986  0.4492  1.6786  0.5150  15.143  3.5169  12.908  1.9950 38.162  4.6079 -25.25406      5.021213  
1 1 1 -10 11 18 o 29.856  1.2847 8.8407  0.5278  10.134  1.2667  7.9166  0.9048  31.671  1.9998 28.042  1.6133 3.628807       2.569432  
1 1 1 -10 11 19 o 18.983  2.0537 3.5800  0.4463  4.3541  1.4257  3.2273  0.6496  20.106  3.6828 17.859  1.8186 2.246889       4.107337  
1 1 1 -10 11 20 o 16.267  1.7863 2.5304  0.3205  3.5134  1.1184  2.1356  0.4491  18.014  3.2205 14.521  1.5466 3.493314       3.572563  
1 1 1 -10 11 21 o 38.523  1.8777 15.761  0.9868  14.940  2.2750  16.390  1.7427  37.309  3.0488 39.737  2.1927 -2.428555      3.755455  
1 1 1 -10 11 22 o 13.478  1.7553 1.8274  0.2865  2.5506  0.8764  1.4763  0.4256  15.016  3.0244 11.940  1.7823 3.075573       3.510501  
1 1 1 -10 11 23 o 27.872  2.7705 9.9103  0.9717  10.307  2.4753  9.6536  1.5997  26.720  4.8070 29.024  2.7558 -2.303581      5.540903  
1 1 1 -10 11 24 o 9.9860  2.2882 0.0000  0.0000  ?       ?       1.1930  0.4474  ?       ?      9.9860  2.2882 ?              ?         
1 1 1 -10 12 1  o 123.586 2.0062 153.043 3.4974  154.219 7.3131  151.966 6.7031  124.029 2.9481 123.142 2.7217 0.8865662      4.012373  
1 1 1 -10 12 2  o 33.148  1.3101 11.010  0.6132  10.584  1.2458  11.422  1.2078  32.516  1.9156 33.780  1.7877 -1.264046      2.620214  
1 1 1 -10 12 3  o 18.112  1.3479 3.2225  0.3394  2.5769  0.5956  4.0777  0.7890  16.044  1.8562 20.181  1.9549 -4.136927      2.695770  
1 1 1 -10 12 4  o 48.681  1.8559 23.773  1.2762  23.170  2.6004  24.353  2.5060  48.071  2.7048 49.290  2.5420 -1.219688      3.711870  
1 1 1 -10 12 5  o 33.018  1.5108 10.982  0.7000  9.5898  1.4171  12.341  1.3834  30.934  2.2906 35.102  1.9705 -4.168398      3.021515  
1 1 1 -10 12 6  o 94.697  1.8566 90.147  2.2876  89.002  5.9486  90.863  3.7171  94.147  3.1592 95.247  1.9513 -1.100365      3.713254  
1 1 1 -10 12 7  o 57.638  1.4870 33.053  1.1962  30.920  2.1490  35.730  2.6982  55.564  1.9338 59.712  2.2593 -4.148670      2.973905  
1 1 1 -10 12 8  o 15.233  1.7671 2.2404  0.3560  3.4648  0.9226  1.4713  0.5796  18.584  2.4823 11.883  2.5158 6.700511       3.534241  
1 1 1 -10 12 9  o 71.663  2.3392 51.265  1.9872  50.485  2.9562  52.865  6.0625  70.968  2.0827 72.358  4.1893 -1.389992      4.678426  
1 1 1 -10 12 10 o 67.837  1.8713 46.190  1.7529  46.125  3.1130  46.274  4.0119  67.815  2.2952 67.859  2.9561 -0.4367065E-01 3.742511  
1 1 1 -10 12 11 o 122.812 2.0623 151.581 3.5723  153.194 6.8815  149.839 7.4287  123.516 2.7856 122.108 3.0419 1.408516       4.124666  
1 1 1 -10 12 12 o 75.047  1.7254 56.305  1.8151  53.754  3.3287  59.365  3.9920  73.202  2.2736 76.891  2.5959 -3.688980      3.450786  
1 1 1 -10 12 13 o 61.826  2.4001 37.631  1.9588  34.577  3.1541  42.634  5.1685  58.672  2.6879 64.980  3.9770 -6.308247      4.800105  
1 1 1 -10 12 14 o 119.036 2.7710 143.375 4.6643  144.101 9.4164  142.661 9.2424  119.325 3.9457 118.747 3.8916 0.5783844      5.541964  
1 1 1 -10 12 15 o 57.661  1.4998 33.397  1.2220  34.968  2.4446  31.826  2.4433  59.023  2.0709 56.299  2.1699 2.724522       2.999546  
1 1 1 -10 12 16 o 43.271  1.1839 18.916  0.7050  17.870  1.5960  19.743  1.2630  42.170  1.8924 44.372  1.4232 -2.202374      2.367810  
1 1 1 -10 12 17 o 25.252  1.5645 6.2793  0.5315  7.3579  1.3591  5.5865  0.8729  26.951  2.5214 23.553  1.8530 3.397522       3.129071  
1 1 1 -10 12 18 o 53.160  1.8191 28.755  1.3064  29.104  3.1688  28.511  2.2228  53.263  2.9747 53.056  2.0948 0.2070885      3.638269  
1 1 1 -10 12 19 o 22.852  1.8010 5.4265  0.4814  5.1618  1.4493  5.5581  0.7209  22.241  3.2580 23.463  1.5363 -1.221180      3.602082  
1 1 1 -10 12 20 o 33.297  1.4870 11.127  0.6462  12.585  1.7369  10.263  1.0292  34.814  2.4945 31.781  1.6192 3.033464       2.973950  
1 1 1 -10 12 21 o 37.462  2.0958 14.875  1.0749  16.713  2.5938  13.574  1.8355  39.076  3.3188 35.848  2.5601 3.228088       4.191509  
1 1 1 -10 12 22 o 9.7766  1.7870 0.9003  0.2036  1.6846  0.7340  0.5993  0.2817  12.110  3.0341 7.4434  1.8887 4.666540       3.573961  
1 1 1 -10 12 23 o 6.5500  1.6394 0.4307  0.1764  0.4871  0.4933  0.3992  0.2745  6.9958  2.6175 6.1041  1.9746 0.8917212      3.278779  
1 1 1 -10 12 24 o 5.7986  2.2544 0.0000  0.0000  ?       ?       0.3197  0.3755  ?       ?      5.7986  2.2544 ?              ?         
1 1 1 -10 13 1  o 78.899  2.5466 62.135  2.4575  63.859  7.1599  61.234  3.7418  79.626  4.4960 78.172  2.3933 1.453682       5.093271  
1 1 1 -10 13 2  o 81.821  2.0428 67.260  2.1244  66.736  5.7624  67.566  3.3650  81.506  3.5350 82.135  2.0484 -0.6297989     4.085604  
1 1 1 -10 13 3  o 38.872  1.3746 15.116  0.7548  14.083  1.4610  16.221  1.5615  37.499  1.9480 40.246  1.9399 -2.746174      2.749198  
1 1 1 -10 13 4  o 64.706  2.0301 42.009  1.8476  41.973  3.4849  42.049  3.9327  64.689  2.6935 64.722  3.0381 -0.3240204E-01 4.060231  
1 1 1 -10 13 5  o 50.270  1.5417 25.137  1.0637  24.055  1.8404  26.619  2.5207  49.010  1.8776 51.529  2.4459 -2.519218      3.083429  
1 1 1 -10 13 6  o 27.909  1.2701 7.8597  0.4948  8.6033  0.9405  7.0342  1.0440  29.316  1.6041 26.501  1.9697 2.814920       2.540262  
1 1 1 -10 13 7  o 73.911  2.0632 54.412  2.0994  51.663  3.6483  58.138  4.9447  71.766  2.5418 76.056  3.2507 -4.290115      4.126485  
1 1 1 -10 13 8  o 67.645  1.8470 45.782  1.7187  44.829  3.0074  47.053  4.0107  66.860  2.2490 68.430  2.9305 -1.570641      3.694055  
1 1 1 -10 13 9  o 21.378  1.4390 4.5688  0.4326  4.3948  0.8065  4.7702  0.9332  20.943  1.9256 21.814  2.1390 -0.8709106     2.878080  
1 1 1 -10 13 10 o 99.513  2.4677 98.895  3.2768  103.870 8.2737  95.633  5.4257  101.445 4.0779 97.581  2.7801 3.863945       4.935440  
1 1 1 -10 13 11 o 70.843  2.1344 50.600  2.1195  52.821  4.0025  48.100  4.5050  72.530  2.7592 69.157  3.2571 3.372902       4.268707  
1 1 1 -10 13 12 f 60.575  1.8780 36.779  1.5684  37.424  3.6246  36.286  2.7648  61.010  2.9705 60.140  2.2987 0.8694191      3.756012  
1 1 1 -10 13 13 o 84.574  2.4848 72.146  2.9684  72.660  5.7885  71.605  6.0929  84.904  3.4089 84.244  3.6163 0.6601257      4.969671  
1 1 1 -10 13 14 o 23.872  1.3530 5.7029  0.4559  6.1602  0.9570  5.2869  0.8707  24.783  1.9308 22.960  1.8960 1.822594       2.706051  
1 1 1 -10 13 15 o 98.150  2.7033 97.820  3.7430  97.716  7.7987  97.916  7.1974  98.039  3.9773 98.262  3.6624 -0.2224197     5.406667  
1 1 1 -10 13 16 o 43.685  1.1481 19.135  0.7037  18.884  1.3065  19.428  1.5251  43.386  1.5056 43.983  1.7338 -0.5967789     2.296287  
1 1 1 -10 13 17 o 13.318  2.2391 1.5459  0.3346  3.0571  1.2547  0.9965  0.4562  16.905  3.8034 9.7312  2.3642 7.173479       4.478296  
1 1 1 -10 13 18 o 45.529  1.9989 21.116  1.2374  20.335  2.1101  22.223  2.9919  44.692  2.3608 46.365  3.2264 -1.673302      3.997875  
1 1 1 -10 13 19 o 20.007  1.1740 3.8597  0.3143  5.2093  0.8367  3.0478  0.5034  22.642  1.8477 17.372  1.4487 5.270212       2.347929  
1 1 1 -10 13 20 o 21.243  1.6718 4.6224  0.4907  5.1501  1.1539  4.2320  0.8536  22.207  2.5980 20.279  2.1048 1.928062       3.343569  
1 1 1 -10 13 21 o 27.115  1.6676 7.5016  0.6013  8.9375  1.5778  6.6173  0.9717  28.928  2.7270 25.301  1.9202 3.627056       3.335238  
1 1 1 -10 13 22 o 7.1228  1.6459 0.4490  0.1628  0.9571  0.5450  0.2327  0.2320  9.1969  2.7512 5.0488  1.8075 4.148111       3.291846  
1 1 1 -10 13 23 o 13.578  1.9808 2.2093  0.3670  2.0676  0.8246  2.3229  0.6612  12.740  3.2304 14.415  2.2933 -1.675003      3.961611  
1 1 1 -10 13 24 o 6.8808  1.7995 0.0000  0.0000  ?       ?       0.5452  0.2504  ?       ?      6.8808  1.7995 ?              ?         
1 1 1 -10 14 1  o 26.756  1.3121 7.1688  0.4964  7.1563  0.9800  7.1817  1.0059  26.733  1.8330 26.779  1.8780 -0.4644775E-01 2.624296  
1 1 1 -10 14 2  o 129.601 1.9983 168.097 3.6396  175.005 7.8757  162.162 6.7668  132.046 2.9822 127.156 2.6608 4.889801       3.996686  
1 1 1 -10 14 3  o 38.548  1.2782 14.855  0.6882  15.153  1.5234  14.609  1.2553  38.895  1.9583 38.200  1.6430 0.6947632      2.556306  
1 1 1 -10 14 4  f 75.580  1.8346 57.390  1.9299  56.222  4.2718  58.353  3.5204  74.856  2.8533 76.305  2.3068 -1.449486      3.669172  
1 1 1 -10 14 5  o 47.809  1.2979 22.921  0.8665  23.252  1.5949  22.527  1.8972  48.193  1.6547 47.425  2.0002 0.7686386      2.595898  
1 1 1 -10 14 6  o 126.520 2.2927 161.075 4.0710  164.273 7.6550  157.441 8.6953  127.909 2.9924 125.132 3.4744 2.776466       4.585400  
1 1 1 -10 14 7  o 54.617  1.6196 29.933  1.2495  30.572  2.4504  29.267  2.5494  55.217  2.2189 54.016  2.3598 1.200996       3.239165  
1 1 1 -10 14 8  o 150.917 2.1823 229.056 4.6520  233.074 9.1087  224.862 9.5077  152.294 2.9905 149.540 3.1790 2.754517       4.364520  
1 1 1 -10 14 9  o 42.429  1.1337 17.986  0.6775  18.824  1.4485  17.249  1.2727  43.353  1.6706 41.505  1.5332 1.848064       2.267488  
1 1 1 -10 14 10 o 34.329  1.4848 11.789  0.7195  11.000  1.3750  12.654  1.5094  33.129  2.0753 35.530  2.1241 -2.401314      2.969602  
1 1 1 -10 14 11 o 84.169  1.8635 70.790  2.1625  68.536  3.7901  73.785  5.0354  82.658  2.2926 85.680  2.9385 -3.022156      3.727060  
1 1 1 -10 14 12 o 55.242  1.4132 30.776  1.0880  32.696  2.0280  28.554  2.3472  57.127  1.7750 53.358  2.1995 3.768147       2.826365  
1 1 1 -10 14 13 o 64.353  1.4880 41.496  1.3523  38.306  2.6112  44.921  2.8048  61.790  2.1130 66.915  2.0958 -5.124378      2.976049  
1 1 1 -10 14 14 o 146.147 3.2158 217.644 6.5584  223.993 12.125  210.165 14.285  148.702 4.0771 143.591 4.9742 5.111450       6.431540  
1 1 1 -10 14 15 o 54.072  1.3465 29.328  1.0259  30.135  2.1760  28.608  1.9410  54.764  1.9867 53.379  1.8181 1.384979       2.693051  
1 1 1 -10 14 16 o 34.357  1.5080 11.864  0.7101  12.089  1.6685  11.697  1.2362  34.604  2.4108 34.109  1.8121 0.4951477      3.015945  
1 1 1 -10 14 17 o 39.152  1.4826 15.432  0.8183  16.812  1.7449  14.214  1.5409  40.786  2.1391 37.518  2.0536 3.268158       2.965266  
1 1 1 -10 14 18 o 24.140  1.5836 5.8689  0.4973  6.1825  1.3179  5.6790  0.7986  24.564  2.6826 23.716  1.6836 0.8483334      3.167119  
1 1 1 -10 14 19 o 49.749  2.2763 25.776  1.5449  26.778  3.6822  25.052  2.6615  50.250  3.6639 49.248  2.7021 1.001865       4.552502  
1 1 1 -10 14 20 o 15.101  1.9747 2.5431  0.3531  2.1048  0.9918  2.7854  0.5484  13.667  3.5843 16.535  1.6583 -2.867987      3.949330  
1 1 1 -10 14 21 o 8.5015  1.7215 0.7773  0.2100  0.6236  0.5936  0.8615  0.3249  8.0336  2.8893 8.9694  1.8722 -0.9357023     3.442902  
1 1 1 -10 14 22 o 8.0377  1.5992 0.7104  0.2093  0.2712  0.4967  1.0302  0.3616  6.3450  2.5528 9.7305  1.9268 -3.385498      3.198376  
1 1 1 -10 14 23 o 11.513  1.7284 1.6108  0.2320  1.3007  0.7213  1.7579  0.3421  10.037  3.1961 12.989  1.3169 -2.951748      3.456792  
1 1 1 -10 14 24 o 8.3637  1.8117 0.0000  0.0000  ?       ?       0.8129  0.2945  ?       ?      8.3637  1.8117 ?              ?         
1 1 1 -10 15 1  o 15.392  1.2535 2.2413  0.2588  1.6384  0.4147  3.2419  0.6882  12.793  1.6207 17.992  1.9126 -5.198661      2.506961  
1 1 1 -10 15 2  o 86.769  1.9079 75.332  2.3280  78.455  5.0187  72.629  4.3423  88.429  2.8377 85.109  2.5510 3.319611       3.815754  
1 1 1 -10 15 3  o 86.114  1.5449 73.672  1.8559  80.955  4.2101  67.930  3.3191  89.876  2.3422 82.352  2.0152 7.523254       3.089771  
1 1 1 -10 15 4  o 50.424  1.3771 25.442  0.9811  27.000  2.0236  23.975  1.9046  51.922  1.9487 48.927  1.9463 2.995113       2.754219  
1 1 1 -10 15 5  o 42.085  1.2075 17.787  0.7158  19.372  1.4178  16.171  1.4455  43.987  1.6117 40.184  1.7986 3.803276       2.415051  
1 1 1 -10 15 6  o 37.955  1.2749 14.429  0.6818  14.481  1.4365  14.383  1.2976  38.017  1.8893 37.894  1.7122 0.1224785      2.549706  
1 1 1 -10 15 7  o 129.516 2.4196 169.049 4.3016  170.380 7.5658  167.295 9.9704  130.225 2.9049 128.808 3.8703 1.417084       4.839145  
1 1 1 -10 15 8  o 85.522  1.3787 72.899  1.5984  75.639  3.8851  70.985  2.7155  86.851  2.2366 84.192  1.6127 2.658920       2.757424  
1 1 1 -10 15 9  f 137.146 2.2198 188.994 4.2371  190.396 9.4672  187.858 7.6699  137.531 3.4418 136.762 2.8041 0.7689819      4.439507  
1 1 1 -10 15 10 o 61.112  1.6979 37.487  1.4609  37.918  2.7821  37.009  3.0761  61.493  2.2621 60.731  2.5325 0.7623825      3.395727  
1 1 1 -10 15 11 o 50.239  1.8133 25.324  1.2839  25.730  2.7101  24.958  2.4397  50.612  2.6773 49.866  2.4463 0.7467194      3.626575  
1 1 1 -10 15 12 o 59.301  1.7849 35.226  1.4857  36.493  3.2313  34.147  2.7502  60.271  2.6807 58.331  2.3574 1.939068       3.569811  
1 1 1 -10 15 13 o 47.407  1.1803 22.527  0.7899  22.642  1.5296  22.405  1.6335  47.535  1.6089 47.278  1.7275 0.2567749      2.360678  
1 1 1 -10 15 14 o 92.342  1.9338 85.581  2.4790  83.605  4.4314  88.089  5.6264  91.200  2.4295 93.484  3.0093 -2.284691      3.867596  
1 1 1 -10 15 15 o 66.216  1.9202 44.126  1.7583  43.016  3.1107  45.569  4.0440  65.337  2.3805 67.095  3.0137 -1.757820      3.840476  
1 1 1 -10 15 16 o 40.638  1.6676 16.714  0.9481  16.478  2.0596  16.915  1.7569  40.333  2.5533 40.942  2.1457 -0.6086273     3.335126  
1 1 1 -10 15 17 o 26.945  1.5686 7.0411  0.5354  8.5863  1.5512  6.2267  0.8175  29.027  2.6720 24.864  1.6440 4.163094       3.137278  
1 1 1 -10 15 18 o 8.9561  1.6551 0.8335  0.2039  0.9037  0.5133  0.7872  0.3384  9.2697  2.6405 8.6426  1.9963 0.6270771      3.310203  
1 1 1 -10 15 19 o 6.7831  1.5742 0.4364  0.1709  0.2666  0.4832  0.5294  0.2645  6.4828  2.5490 7.0835  1.8480 -0.6007462     3.148421  
1 1 1 -10 15 20 f 29.768  2.5127 9.7832  0.9220  9.2939  2.5323  10.063  1.4499  28.442  4.4517 31.094  2.3315 -2.652208      5.025333  
1 1 1 -10 15 21 o 12.001  2.0007 1.6377  0.3244  1.3115  0.8531  1.8379  0.5234  10.727  3.4821 13.274  1.9714 -2.547306      4.001381  
1 1 1 -10 15 22 o 7.0673  1.5647 0.5131  0.1930  0.1618  0.4275  0.8024  0.3520  5.6484  2.3329 8.4862  2.0858 -2.837786      3.129381  
1 1 1 -10 15 23 f 14.592  2.1911 2.7325  0.4470  2.1676  0.9110  3.2767  0.8775  12.547  3.4997 16.636  2.6373 -4.089929      4.382195  
1 1 1 -10 16 1  o 55.464  1.4668 30.700  1.1410  29.300  2.0964  32.372  2.5035  54.088  1.9379 56.840  2.2023 -2.752029      2.933499  
1 1 1 -10 16 2  o 19.636  1.3415 3.8384  0.3689  3.5837  0.6708  4.1496  0.8198  18.918  1.7729 20.353  2.0138 -1.435122      2.683045  
1 1 1 -10 16 3  o 37.984  1.3144 14.413  0.7039  12.823  1.3395  16.173  1.4836  35.782  1.8718 40.185  1.8459 -4.402870      2.628859  
1 1 1 -10 16 4  o 256.961 10.099 712.503 16.101  740.544 98.902  707.050 19.232  248.880 19.869 265.042 3.6281 -16.16150      20.19785  
1 1 1 -10 16 5  o 44.498  1.2653 19.838  0.7954  18.457  1.5655  21.264  1.6169  42.922  1.8236 46.074  1.7546 -3.152222      2.530679  
1 1 1 -10 16 6  o 77.053  2.1187 59.539  2.1913  58.971  3.6858  60.373  5.4045  76.669  2.4037 77.438  3.4896 -0.7681274     4.237313  
1 1 1 -10 16 7  o 94.740  2.1969 90.237  2.9414  90.558  5.7627  89.903  6.0078  94.923  3.0354 94.557  3.1768 0.3663483      4.393884  
1 1 1 -10 16 8  o 185.659 2.8233 348.266 7.3351  341.896 15.900  353.722 13.617  183.938 4.3221 187.379 3.6335 -3.440643      5.646502  
1 1 1 -10 16 9  o 44.740  1.1902 20.041  0.7524  20.268  1.5461  19.826  1.4657  44.985  1.7185 44.494  1.6471 0.4902687      2.380397  
1 1 1 -10 16 10 o 62.854  1.8259 39.670  1.6222  39.261  3.2937  40.066  3.1965  62.530  2.6337 63.177  2.5298 -0.6477089     3.651885  
1 1 1 -10 16 11 o 82.878  2.5104 69.185  2.9413  67.751  5.7623  70.680  6.0079  82.008  3.5132 83.749  3.5869 -1.740982      5.020818  
1 1 1 -10 16 12 o 51.935  1.4577 27.110  1.0506  27.549  1.9004  26.567  2.3496  52.425  1.8125 51.446  2.2836 0.9788208      2.915444  
1 1 1 -10 16 13 o 67.460  1.5874 45.729  1.4989  45.208  3.2548  46.174  2.7784  67.081  2.4260 67.839  2.0478 -0.7582932     3.174729  
1 1 1 -10 16 14 o 57.129  1.3196 32.692  1.0630  31.225  2.0124  34.335  2.2530  55.780  1.8039 58.478  1.9264 -2.697685      2.639115  
1 1 1 -10 16 15 o 35.001  1.3496 12.330  0.6555  12.453  1.1830  12.177  1.4700  35.218  1.6795 34.784  2.1131 0.4332123      2.699256  
1 1 1 -10 16 16 f 8.5170  1.5767 0.7224  0.1852  1.0411  0.4750  0.5187  0.3035  9.9452  2.4098 7.0889  2.0340 2.856352       3.153454  
1 1 1 -10 16 17 o 38.347  1.9349 14.729  0.8809  16.032  2.7164  14.103  1.3037  39.317  3.4544 37.377  1.7440 1.940037       3.869702  
1 1 1 -10 16 18 o 13.480  1.7962 1.8836  0.2898  1.9665  0.8511  1.8408  0.4393  13.469  3.2021 13.490  1.6283 -0.2065182E-01 3.592363  
1 1 1 -10 16 19 o 34.188  1.8533 11.873  0.8301  13.677  2.2232  10.797  1.3247  35.933  3.0936 32.443  2.0416 3.489716       3.706506  
1 1 1 -10 16 20 o 9.4825  1.8506 0.8710  0.2134  1.3681  0.7361  0.6681  0.3005  11.068  3.1650 7.8976  1.9186 3.169931       3.701129  
1 1 1 -10 16 21 o 31.382  2.1923 10.735  0.9261  12.097  2.3202  9.8306  1.5414  32.506  3.5688 30.257  2.5472 2.248940       4.384546  
1 1 1 -10 16 22 f 24.193  2.6317 7.3883  0.8853  8.0963  2.0102  6.8312  1.5819  24.719  4.0661 23.667  3.3421 1.052134       5.263318  
1 1 1 -10 16 23 f 17.428  3.4640 0.0000  0.0000  ?       ?       4.2019  1.1645  ?       ?      17.428  3.4640 ?              ?         
1 1 1 -10 17 1  o 126.510 1.9899 159.981 3.5007  154.141 6.2620  167.385 7.9389  123.953 2.5259 129.067 3.0755 -5.114563      3.979844  
1 1 1 -10 17 2  o 94.461  3.4751 90.431  2.9185  90.183  12.497  90.506  3.8078  93.887  6.6553 95.035  2.0034 -1.148201      6.950261  
1 1 1 -10 17 3  o 148.284 2.3293 221.129 4.8835  216.558 9.6063  225.856 9.9329  146.731 3.2734 149.837 3.3146 -3.105896      4.658537  
1 1 1 -10 17 4  o 66.036  1.8513 43.858  1.6730  44.342  2.9271  43.213  3.9049  66.500  2.2009 65.573  2.9775 0.9262009      3.702638  
1 1 1 -10 17 5  o 114.111 2.0445 126.522 2.6221  142.273 8.8328  119.873 3.7291  118.824 3.7167 109.398 1.7044 9.426018       4.088902  
1 1 1 -10 17 6  o 107.242 1.7851 116.019 2.2208  113.694 6.8727  117.129 3.2811  106.325 3.2319 108.158 1.5168 -1.833206      3.570166  
1 1 1 -10 17 7  o 27.746  1.4060 7.7154  0.5514  7.3434  1.0883  8.0974  1.1177  27.068  2.0103 28.425  1.9661 -1.357088      2.811952  
1 1 1 -10 17 8  o 150.633 2.4553 228.710 5.2196  215.456 10.554  241.680 10.327  146.270 3.6075 154.996 3.3315 -8.725845      4.910529  
1 1 1 -10 17 9  o 50.363  1.4797 25.421  1.0534  25.120  2.0629  25.735  2.1527  50.061  2.0603 50.666  2.1244 -0.6052399     2.959413  
1 1 1 -10 17 10 o 66.766  2.4412 45.050  2.2635  46.289  4.1203  43.539  5.0228  67.843  3.0366 65.688  3.8232 2.154808       4.882440  
1 1 1 -10 17 11 o 80.461  2.2273 65.095  2.5248  63.988  4.7831  66.332  5.3477  79.761  2.9984 81.160  3.2946 -1.398941      4.454700  
1 1 1 -10 17 12 o 75.996  2.1508 57.680  2.1668  55.833  3.5572  60.559  5.5437  74.557  2.3855 77.435  3.5796 -2.878006      4.301623  
1 1 1 -10 17 13 o 15.761  1.5094 2.4865  0.3355  2.7646  0.7085  2.2364  0.6373  16.596  2.1345 14.927  2.1346 1.669343       3.018719  
1 1 1 -10 17 14 o 59.873  1.4277 36.048  1.1709  36.125  2.0465  35.945  2.7367  59.993  1.7056 59.754  2.2900 0.2388763      2.855372  
1 1 1 -10 17 15 o 32.212  1.3400 10.346  0.5983  11.264  1.3864  9.6490  1.0526  33.438  2.0731 30.986  1.6985 2.452375       2.680084  
1 1 1 -10 17 16 o 8.6211  1.1998 0.7561  0.1436  1.2548  0.3284  0.3684  0.2553  11.174  1.4696 6.0685  1.8970 5.105078       2.399627  
1 1 1 -10 17 17 o 22.412  1.6128 4.8849  0.4699  6.1385  1.3103  4.1839  0.7326  24.480  2.6762 20.343  1.8007 4.137239       3.225609  
1 1 1 -10 17 18 o 13.782  1.3382 1.9303  0.2565  1.9346  0.5730  1.9269  0.4646  13.772  2.0801 13.791  1.6842 -0.1914978E-01 2.676446  
1 1 1 -10 17 19 o 18.604  1.6133 3.6961  0.3947  2.9732  0.9252  4.2340  0.6884  16.825  2.7496 20.384  1.6885 -3.559359      3.226652  
1 1 1 -10 17 20 o 12.487  1.8098 1.6531  0.2673  1.7736  0.8205  1.5948  0.3965  12.490  3.2528 12.484  1.5879 0.5733490E-02  3.619667  
1 1 1 -10 17 21 o 29.323  2.2413 9.5947  0.8639  10.760  2.2553  8.8709  1.4003  30.017  3.7567 28.629  2.4457 1.388018       4.482624  
1 1 1 -10 17 22 o 22.651  2.2396 6.2177  0.7128  6.8635  1.5578  5.6729  1.3141  23.545  3.3081 21.757  3.0200 1.787897       4.479298  
1 1 1 -10 17 23 o 11.066  2.3829 0.0000  0.0000  ?       ?       1.4903  0.5123  ?       ?      11.066  2.3829 ?              ?         
1 1 1 -10 18 1  o 71.442  1.5093 51.370  1.5147  47.600  3.1474  54.869  2.9201  68.892  2.2843 73.992  1.9732 -5.100426      3.018520  
1 1 1 -10 18 2  o 151.921 2.3897 232.804 5.0611  226.714 11.109  237.900 9.2964  149.995 3.7032 153.847 3.0213 -3.852097      4.779328  
1 1 1 -10 18 3  o 97.001  1.5086 94.257  2.0671  91.722  3.9959  96.975  4.2824  95.656  2.0887 98.346  2.1772 -2.690544      3.017099  
1 1 1 -10 18 4  o 56.279  1.5293 31.685  1.2121  30.460  2.2786  33.077  2.5899  55.126  2.0667 57.433  2.2547 -2.306957      3.058587  
1 1 1 -10 18 5  o 87.329  1.6066 76.708  1.9415  74.542  4.3697  78.440  3.4938  86.185  2.5350 88.472  1.9745 -2.286171      3.213274  
1 1 1 -10 18 6  o 104.427 1.9960 111.124 2.6874  103.051 6.9500  116.214 4.3816  101.178 3.4345 107.677 2.0346 -6.498863      3.991939  
1 1 1 -10 18 7  o 100.454 1.4857 100.100 2.0679  110.240 4.8126  92.461  3.6260  104.845 2.2951 96.063  1.8873 8.781151       2.971432  
1 1 1 -10 18 8  o 177.964 2.3838 318.427 5.8221  320.278 13.576  317.037 10.193  178.267 3.8078 177.661 2.8688 0.6054993      4.767562  
1 1 1 -10 18 9  o 74.690  1.8868 56.145  1.9673  57.303  3.6271  54.772  4.2992  75.564  2.4000 73.815  2.9121 1.749054       3.773677  
1 1 1 -10 18 10 o 101.257 1.8996 101.722 2.6134  110.702 6.4057  95.534  4.4143  104.922 3.0526 97.591  2.2616 7.330177       3.799101  
1 1 1 -10 18 11 o 129.815 2.8087 170.151 4.8737  172.110 12.108  168.832 8.1574  130.163 4.6509 129.466 3.1504 0.6979218      5.617484  
1 1 1 -10 18 12 o 71.479  1.7997 51.223  1.8125  54.021  3.8689  48.757  3.4100  73.297  2.6392 69.661  2.4476 3.635712       3.599436  
1 1 1 -10 18 13 o 91.207  2.1758 84.298  2.6721  85.653  4.5569  82.377  6.4606  92.255  2.4697 90.158  3.5829 2.096405       4.351654  
1 1 1 -10 18 14 o 52.967  1.6441 28.389  1.2200  26.533  2.5807  30.053  2.3140  51.285  2.5161 54.650  2.1171 -3.365482      3.288270  
1 1 1 -10 18 15 o 46.563  1.3115 21.794  0.8555  22.325  1.8723  21.348  1.5752  47.059  1.9893 46.067  1.7097 0.9918327      2.623083  
1 1 1 -10 18 16 o 59.305  1.9378 35.871  1.6213  36.634  3.3988  35.174  3.1002  59.864  2.8388 58.746  2.6386 1.117905       3.875700  
1 1 1 -10 18 17 o 37.208  1.7203 14.075  0.8805  14.611  2.0579  13.674  1.5391  37.725  2.7274 36.690  2.0974 1.035534       3.440618  
1 1 1 -10 18 18 o 34.775  1.4777 12.312  0.7232  14.292  1.5371  10.553  1.3657  37.420  2.0538 32.131  2.1252 5.288410       2.955425  
1 1 1 -10 18 19 o 38.260  2.0957 15.601  1.0918  15.274  2.5565  15.844  1.9058  37.546  3.4045 38.975  2.4448 -1.428993      4.191417  
1 1 1 -10 18 20 o 32.619  1.9646 11.479  0.8919  11.732  1.9922  11.274  1.6149  32.696  3.0466 32.542  2.4813 0.1546211      3.929205  
1 1 1 -10 18 21 o 8.3906  1.7323 0.7901  0.2181  0.7335  0.4822  0.8368  0.3980  8.1338  2.6157 8.6473  2.2720 -0.5134754     3.464603  
1 1 1 -10 18 22 o 6.7111  1.5636 0.4932  0.1767  0.3535  0.3875  0.6104  0.3249  6.1072  2.3117 7.3150  2.1062 -1.207845      3.127281  
1 1 1 -10 18 23 o 6.1926  2.1482 0.0000  0.0000  ?       ?       0.4434  0.3255  ?       ?      6.1926  2.1482 ?              ?         
1 1 1 -10 19 1  o 84.963  1.8626 72.383  2.2270  73.779  4.7531  71.151  4.1902  85.716  2.7726 84.210  2.4880 1.506096       3.725240  
1 1 1 -10 19 2  o 84.954  1.8106 72.502  2.1721  68.079  4.3495  76.915  4.3388  82.354  2.6407 87.555  2.4777 -5.200699      3.621140  
1 1 1 -10 19 3  o 73.123  1.7172 53.230  1.7013  56.094  4.1597  51.248  2.8786  74.737  2.7828 71.508  2.0128 3.229233       3.434445  
1 1 1 -10 19 4  o 78.718  2.8278 62.257  2.9723  63.888  7.4375  61.171  4.9509  79.444  4.6810 77.992  3.1740 1.452370       5.655584  
1 1 1 -10 19 5  o 128.018 1.8991 164.449 3.4302  162.010 6.5701  167.112 7.1773  127.045 2.5858 128.991 2.7821 -1.946922      3.798173  
1 1 1 -10 19 6  o 94.622  2.0066 89.833  2.6826  94.029  5.5531  85.912  5.1895  96.753  2.8697 92.492  2.8054 4.261162       4.013135  
1 1 1 -10 19 7  o 102.054 1.9886 104.198 2.7567  107.020 6.6449  102.196 4.7113  103.164 3.2206 100.945 2.3336 2.219200       3.977143  
1 1 1 -10 19 8  o 77.892  1.9182 60.888  2.1109  58.722  4.0826  63.207  4.3706  76.464  2.6696 79.320  2.7551 -2.855431      3.836314  
1 1 1 -10 19 9  o 88.392  2.0910 78.637  2.5969  77.041  5.5183  80.056  4.9052  87.512  3.1529 89.272  2.7474 -1.760010      4.181962  
1 1 1 -10 19 10 o 55.008  1.5601 30.198  1.1574  29.453  1.9515  31.283  2.8445  54.210  1.8000 55.806  2.5486 -1.596352      3.120123  
1 1 1 -10 19 11 o 82.403  2.3657 68.559  2.7522  70.396  5.3833  66.636  5.6311  83.560  3.2212 81.246  3.4654 2.314178       4.731316  
1 1 1 -10 19 12 o 27.348  1.2385 7.4617  0.4750  7.9867  1.0463  7.0253  0.8698  28.220  1.8539 26.476  1.6426 1.744822       2.476917  
1 1 1 -10 19 13 f 30.854  1.3598 9.4931  0.5848  10.290  1.3268  8.8647  1.0458  31.992  2.0737 29.716  1.7597 2.276276       2.719659  
1 1 1 -10 19 14 o 65.315  1.9632 43.198  1.8121  42.851  3.6939  43.531  3.5571  65.039  2.8398 65.590  2.7116 -0.5512924     3.926474  
1 1 1 -10 19 15 o 52.406  1.7318 27.776  1.2813  29.740  2.6839  25.981  2.4517  54.168  2.4774 50.645  2.4205 3.523392       3.463568  
1 1 1 -10 19 16 o 9.6878  1.5081 0.9924  0.1987  0.9310  0.4454  1.0418  0.3587  9.3823  2.3713 9.9932  1.8639 -0.6109562     3.016179  
1 1 1 -10 19 17 o 32.997  1.3994 11.066  0.6522  11.769  1.3554  10.414  1.2572  34.002  1.9931 31.992  1.9650 2.010677       2.798831  
1 1 1 -10 19 18 o 28.421  1.6653 8.4744  0.6182  7.7892  1.5473  8.9303  1.0296  27.236  2.8406 29.607  1.7387 -2.371687      3.330508  
1 1 1 -10 19 19 o 17.650  1.8589 3.2524  0.4015  3.6484  1.1340  3.0353  0.6216  18.110  3.2486 17.191  1.8079 0.9193935      3.717785  
1 1 1 -10 19 20 o 14.910  2.0543 2.2864  0.2898  2.9038  1.2038  2.0907  0.3817  15.503  3.8864 14.318  1.3329 1.184996       4.108594  
1 1 1 -10 19 21 o 9.8899  1.6566 1.1103  0.2260  1.1471  0.5040  1.0805  0.4096  9.9570  2.5259 9.8227  2.1442 0.1342306      3.313275  
1 1 1 -10 19 22 o 6.4830  1.5118 0.4255  0.1490  0.7588  0.4223  0.2436  0.2304  7.9667  2.4295 4.9994  1.7998 2.967290       3.023550  
1 1 1 -10 20 1  o 53.350  1.4473 28.172  1.0706  25.511  1.8740  31.719  2.4976  50.459  1.8569 56.241  2.2204 -5.782314      2.894541  
1 1 1 -10 20 2  o 10.883  1.1872 1.2007  0.1773  1.4454  0.3766  0.9830  0.3349  12.014  1.5674 9.7520  1.7836 2.262306       2.374398  
1 1 1 -10 20 3  o 9.0225  1.4217 0.8465  0.1760  0.8246  0.3277  0.8720  0.3801  8.9001  1.8973 9.1449  2.1180 -0.2448387     2.843493  
1 1 1 -10 20 4  o 16.653  1.6436 2.8781  0.3203  3.0004  0.4938  2.6523  0.9117  17.312  1.4263 15.993  2.9616 1.318709       3.287191  
1 1 1 -10 20 5  o 41.301  1.2418 17.044  0.7230  16.198  1.3653  17.997  1.5369  40.216  1.6975 42.386  1.8129 -2.170364      2.483609  
1 1 1 -10 20 6  o 37.868  1.5920 14.337  0.8470  13.758  1.5710  15.015  1.8379  37.047  2.1204 38.689  2.3752 -1.642414      3.183924  
1 1 1 -10 20 7  f 37.880  1.3131 14.543  0.6923  17.054  1.3579  11.931  1.4122  41.263  1.6455 34.497  2.0468 6.765587       2.626191  
1 1 1 -10 20 8  o 35.834  1.4013 13.004  0.6945  14.115  1.2795  11.685  1.5188  37.537  1.7043 34.132  2.2249 3.404934       2.802672  
1 1 1 -10 20 9  o 104.356 2.1872 109.645 3.2235  101.942 6.3852  117.499 6.5100  100.635 3.1725 108.077 3.0118 -7.441383      4.374376  
1 1 1 -10 20 10 o 38.290  1.0911 14.639  0.5890  13.517  1.1106  15.908  1.2543  36.733  1.5117 39.847  1.5739 -3.113468      2.182295  
1 1 1 -10 20 11 o 46.109  1.3025 21.338  0.8292  21.485  1.4760  21.149  1.8921  46.306  1.5938 45.911  2.0606 0.3946304      2.605050  
1 1 1 -10 20 12 o 64.241  1.3717 41.483  1.2417  42.422  2.3873  40.466  2.5877  65.012  1.8360 63.469  2.0385 1.543446       2.743461  
1 1 1 -10 20 13 o 43.088  1.2582 18.644  0.7666  19.024  1.5541  18.275  1.5128  43.520  1.7855 42.656  1.7732 0.8638725      2.516408  
1 1 1 -10 20 14 o 34.196  1.4910 11.665  0.6936  12.646  1.6922  10.984  1.1755  35.356  2.3931 33.036  1.7791 2.320267       2.981953  
1 1 1 -10 20 15 o 62.863  2.0950 40.153  1.8144  42.515  4.2469  38.392  3.1679  64.295  3.3026 61.431  2.5785 2.864594       4.189979  
1 1 1 -10 20 16 o 48.105  1.8182 23.665  1.2354  23.453  2.3961  23.891  2.5503  47.912  2.5005 48.298  2.6401 -0.3863411     3.636309  
1 1 1 -10 20 17 o 30.819  1.7915 9.7346  0.7385  9.9780  1.8356  9.5706  1.2357  30.982  2.9624 30.657  2.0153 0.3243294      3.582936  
1 1 1 -10 20 18 o 20.503  1.0954 4.2447  0.3157  4.7401  0.6905  3.8274  0.5816  21.587  1.5992 19.418  1.4975 2.169010       2.190884  
1 1 1 -10 20 19 o 29.487  2.0882 9.4694  0.8372  8.8025  1.9245  9.9828  1.4817  28.191  3.4133 30.783  2.4067 -2.591784      4.176464  
1 1 1 -10 20 20 o 18.927  1.5236 3.7916  0.3852  3.8613  0.9539  3.7444  0.6461  18.866  2.5282 18.989  1.7012 -0.1234703     3.047256  
1 1 1 -10 20 21 o 7.6783  1.5762 0.6671  0.1802  0.7141  0.3905  0.6268  0.3345  7.9037  2.3201 7.4530  2.1342 0.4506917      3.152452  
1 1 1 -10 20 22 o 15.589  2.7396 3.7140  0.6042  3.3982  1.2304  4.0186  1.1874  14.542  4.0708 16.636  3.6674 -2.093682      5.479207  
1 1 1 -10 21 1  o 94.932  1.8967 90.420  2.2741  90.660  6.2535  90.284  3.5736  94.937  3.2935 94.927  1.8823 0.1060486E-01  3.793393  
1 1 1 -10 21 2  o 23.196  1.1944 5.3792  0.3907  4.7864  0.7482  6.0271  0.8178  21.861  1.7112 24.532  1.6668 -2.671261      2.388849  
1 1 1 -10 21 3  o 31.011  1.5325 9.6412  0.6711  8.8695  1.3159  10.444  1.3697  29.743  2.2121 32.279  2.1217 -2.536188      3.065094  
1 1 1 -10 21 4  o 71.835  1.8491 51.766  1.8771  48.730  3.6685  54.946  3.8441  69.678  2.6325 73.992  2.5976 -4.314011      3.698298  
1 1 1 -10 21 5  o 45.865  1.4690 20.979  0.9347  20.150  1.6595  22.048  2.1401  44.845  1.8502 46.885  2.2823 -2.040138      2.938036  
1 1 1 -10 21 6  o 50.449  1.3906 25.366  0.9869  22.778  1.8291  28.399  2.1435  47.673  1.9184 53.225  2.0137 -5.552143      2.781227  
1 1 1 -10 21 7  o 91.491  1.9204 83.646  2.4315  87.680  5.6065  80.557  4.2937  93.383  3.0019 89.598  2.3961 3.785378       3.840875  
1 1 1 -10 21 8  o 65.440  2.0177 42.983  1.8184  42.559  3.2013  43.541  4.2095  65.111  2.4583 65.770  3.2002 -0.6585999     4.035396  
1 1 1 -10 21 9  o 73.895  1.7424 54.927  1.7511  55.329  3.0251  54.374  4.1579  74.269  2.0366 73.520  2.8277 0.7484894      3.484763  
1 1 1 -10 21 10 o 59.235  1.5096 35.216  1.2645  35.078  2.5450  35.352  2.5132  59.117  2.1525 59.352  2.1172 -0.2344055     3.019206  
1 1 1 -10 21 11 o 21.359  1.3746 4.5297  0.4022  4.9144  0.9645  4.2545  0.6900  22.119  2.1803 20.599  1.6748 1.519625       2.749282  
1 1 1 -10 21 12 o 41.657  1.0380 17.391  0.6110  17.891  1.2608  16.920  1.1855  42.236  1.4925 41.078  1.4430 1.158150       2.075978  
1 1 1 -10 21 13 o 45.904  1.3040 21.368  0.8213  22.528  1.4680  19.894  1.8645  47.368  1.5496 44.439  2.0978 2.928467       2.608048  
1 1 1 -10 21 14 o 48.786  1.7074 24.018  1.1731  25.884  2.5213  22.394  2.1938  50.531  2.4948 47.041  2.3318 3.490013       3.414887  
1 1 1 -10 21 15 o 10.395  1.2693 1.1251  0.1784  0.9690  0.3824  1.2616  0.3346  9.5984  2.0519 11.193  1.4946 -1.594152      2.538538  
1 1 1 -10 21 16 o 37.797  1.6157 14.574  0.8622  15.219  1.8037  13.982  1.6516  38.579  2.3376 37.014  2.2311 1.564758       3.231431  
1 1 1 -10 21 17 o 20.484  1.5592 4.1953  0.3892  4.6998  1.1655  3.9424  0.5844  21.234  2.7444 19.734  1.4806 1.499498       3.118304  
1 1 1 -10 21 18 o 12.377  1.8060 1.5343  0.2426  1.9191  0.8674  1.3849  0.3368  13.077  3.3115 11.677  1.4424 1.400264       3.612025  
1 1 1 -10 21 19 o 29.536  2.8894 10.555  1.0283  8.8667  2.6026  11.658  1.6999  26.086  5.1724 32.985  2.5768 -6.899410      5.778746  
1 1 1 -10 21 20 o 16.034  1.7971 2.8556  0.3562  2.8554  0.9456  2.8558  0.5716  15.551  3.1502 16.517  1.7303 -0.9664679     3.594115  
1 1 1 -10 21 21 o 6.8768  1.6175 0.5099  0.1759  0.6753  0.4458  0.4021  0.2905  7.6453  2.5172 6.1082  2.0319 1.537129       3.234986  
1 1 1 -10 21 22 o 8.4459  1.5317 0.8390  0.1803  0.6345  0.3089  1.1257  0.4331  7.3033  2.0380 9.5885  2.2870 -2.285236      3.063336  
1 1 1 -10 22 1  o 34.079  1.4820 11.641  0.7133  11.600  1.3840  11.685  1.4720  34.019  2.0342 34.139  2.1559 -0.1195221     2.964037  
1 1 1 -10 22 2  o 13.219  1.4527 1.5486  0.2365  2.9255  0.7461  0.9096  0.3462  17.081  2.1839 9.3565  1.9163 7.724775       2.905446  
1 1 1 -10 22 3  o 29.754  1.4236 8.7305  0.5863  7.7056  1.0169  10.126  1.3844  27.732  1.8334 31.777  2.1783 -4.045124      2.847202  
1 1 1 -10 22 4  o 101.132 1.6575 102.492 2.3629  105.336 4.9961  99.939  4.4832  102.448 2.4383 99.816  2.2458 2.631821       3.314954  
1 1 1 -10 22 5  o 48.165  1.5186 23.303  1.0317  21.306  2.0591  25.309  2.0678  46.087  2.2339 50.243  2.0578 -4.155582      3.037238  
1 1 1 -10 22 6  o 114.243 2.2325 130.847 3.5503  135.658 8.0003  127.009 6.3827  116.059 3.4467 112.427 2.8386 3.632469       4.465095  
1 1 1 -10 22 7  o 64.780  2.1810 42.178  1.9150  41.943  3.2755  42.507  4.6106  64.628  2.5341 64.931  3.5504 -0.3028412     4.361979  
1 1 1 -10 22 8  o 34.680  1.3464 12.059  0.6602  12.067  1.3359  12.051  1.3053  34.691  1.9255 34.669  1.8825 0.2174377E-01  2.692852  
1 1 1 -10 22 9  o 20.865  1.0475 4.4506  0.2961  2.8399  0.5678  6.2061  0.6188  16.833  1.6866 24.897  1.2428 -8.063931      2.094998  
1 1 1 -10 22 10 o 47.373  1.1498 22.543  0.7646  23.265  1.4456  21.732  1.6230  48.187  1.5000 46.558  1.7430 1.629696       2.299570  
1 1 1 -10 22 11 o 61.513  2.4219 38.206  1.7722  38.891  5.3468  37.867  2.6507  61.663  4.3355 61.362  2.1599 0.3002625      4.843719  
1 1 1 -10 22 12 o 52.083  1.3417 27.382  0.9601  28.136  1.7037  26.409  2.1999  52.945  1.6089 51.220  2.1475 1.724552       2.683325  
1 1 1 -10 22 13 o 17.305  1.4435 3.0180  0.3499  3.0504  0.7624  2.9904  0.6469  17.379  2.1934 17.230  1.8771 0.1491299      2.886930  
1 1 1 -10 22 14 o 20.545  1.4498 4.2890  0.4115  4.0927  0.9239  4.4466  0.7419  20.090  2.2994 21.000  1.7663 -0.9102116     2.899525  
1 1 1 -10 22 15 o 6.3561  1.4820 0.3823  0.1485  0.4822  0.3698  0.3152  0.2483  7.0072  2.2925 5.7049  1.8786 1.302295       2.963901  
1 1 1 -10 22 16 o 12.639  1.1024 1.6351  0.1924  2.0996  0.3946  1.1934  0.3753  14.429  1.3675 10.850  1.7294 3.578314       2.204744  
1 1 1 -10 22 17 o 37.391  2.5807 15.655  1.1832  13.339  3.1495  17.048  1.8952  34.215  4.6026 40.567  2.3359 -6.352253      5.161448  
1 1 1 -10 22 18 o 7.9409  1.4904 0.6766  0.1634  0.5830  0.4413  0.7317  0.2596  7.5562  2.5044 8.3256  1.6166 -0.7693996     2.980804  
1 1 1 -10 22 19 o 22.947  1.7753 5.6006  0.5485  5.9008  1.3496  5.3951  0.9242  23.197  2.9089 22.697  2.0359 0.5006943      3.550593  
1 1 1 -10 22 20 o 15.204  1.6459 2.6219  0.3305  1.7781  0.6526  3.4875  0.6695  12.311  2.7230 18.098  1.8498 -5.786225      3.291879  
1 1 1 -10 22 21 o 6.2716  1.4106 0.4195  0.1529  0.1809  0.3203  0.6373  0.2924  5.0786  2.0472 7.4646  1.9410 -2.385991      2.821103  
1 1 1 -10 23 1  o 92.628  1.6316 85.795  2.1305  79.317  4.0131  93.125  4.5417  88.920  2.2565 96.336  2.3572 -7.415665      3.263194  
1 1 1 -10 23 2  o 87.123  1.8804 76.817  2.2919  65.575  4.6616  87.691  4.5086  80.771  2.8857 93.475  2.4117 -12.70447      3.760792  
1 1 1 -10 23 3  o 46.334  1.5901 21.634  1.0231  20.595  2.2586  22.495  1.8704  45.295  2.4932 47.372  1.9742 -2.077305      3.180145  
1 1 1 -10 23 4  o 68.858  1.8961 48.493  1.6695  44.188  4.3529  51.172  2.7082  66.259  3.2847 71.457  1.8950 -5.197891      3.792157  
1 1 1 -10 23 5  o 30.322  1.3915 9.1998  0.5954  8.7758  1.1354  9.6674  1.2521  29.591  1.9184 31.054  2.0160 -1.463171      2.782940  
1 1 1 -10 23 6  o 69.848  1.8490 48.934  1.7996  48.190  3.2584  49.853  4.0194  69.287  2.3514 70.410  2.8543 -1.122574      3.698091  
1 1 1 -10 23 7  o 47.776  1.3937 22.914  0.9396  22.261  1.9317  23.533  1.8296  47.107  2.0503 48.446  1.8883 -1.338585      2.787356  
1 1 1 -10 23 8  o 42.425  1.1458 18.071  0.6783  17.666  1.4861  18.412  1.2479  41.978  1.7701 42.873  1.4553 -0.8945427     2.291521  
1 1 1 -10 23 9  o 94.114  1.7316 88.892  2.2932  91.005  4.9028  87.036  4.3082  95.139  2.5767 93.089  2.3140 2.049416       3.463213  
1 1 1 -10 23 10 o 121.709 2.9156 150.947 4.2978  151.175 12.554  150.829 6.5350  121.104 5.1832 122.313 2.6714 -1.209663      5.831134  
1 1 1 -10 23 11 o 116.662 2.4310 138.371 3.9906  137.670 8.4506  138.998 7.5614  116.272 3.6340 117.053 3.2299 -0.7808838     4.861903  
1 1 1 -10 23 12 o 51.363  1.6463 26.631  1.1943  25.851  2.3027  27.472  2.4810  50.593  2.2757 52.132  2.3796 -1.538631      3.292573  
1 1 1 -10 23 13 o 20.002  1.2397 4.0335  0.3480  3.3327  0.6699  4.7912  0.7243  18.185  1.8419 21.820  1.6597 -3.634729      2.479341  
1 1 1 -10 23 14 o 57.978  2.3818 34.910  1.9431  33.773  4.0680  35.949  3.7199  56.945  3.5719 59.012  3.1518 -2.067123      4.763665  
1 1 1 -10 23 15 f 35.093  1.5876 12.531  0.7805  13.125  1.7179  12.037  1.4303  35.801  2.3993 34.386  2.0797 1.414917       3.175188  
1 1 1 -10 23 16 o 47.280  2.4716 23.920  1.6365  22.559  3.4657  25.137  3.1005  45.744  3.7882 48.816  3.1758 -3.071217      4.943251  
1 1 1 -10 23 17 o 13.468  1.6434 1.9649  0.2739  1.7186  0.7127  2.1187  0.4449  12.504  2.9031 14.432  1.5414 -1.928122      3.286885  
1 1 1 -10 23 18 o 18.599  1.4507 3.5463  0.3226  3.7923  0.9753  3.4247  0.4822  18.851  2.5868 18.348  1.3140 0.5032597      2.901407  
1 1 1 -10 23 19 o 27.123  3.8432 10.980  1.2955  8.8435  3.4479  12.265  2.0752  21.558  7.0003 32.689  3.1742 -11.13047      7.686332  
1 1 1 -10 23 20 o 11.621  1.8447 1.5930  0.2958  1.7673  0.6199  1.4339  0.5658  12.242  2.6092 10.999  2.6084 1.243345       3.689425  
1 1 1 -10 23 21 o 5.7235  1.3135 0.3028  0.1134  0.6798  0.3394  0.1137  0.1702  7.5599  2.1451 3.8872  1.5164 3.672628       2.627002  
1 1 1 -10 24 1  o 27.683  1.4638 7.6032  0.5668  9.4200  1.2624  6.1232  1.0285  30.653  2.0593 24.713  2.0809 5.940002       2.927592  
1 1 1 -10 24 2  o 127.549 2.0143 163.808 3.6234  152.958 7.3444  174.374 7.1517  123.342 2.9772 131.755 2.7140 -8.412270      4.028640  
1 1 1 -10 24 3  o 35.603  1.5345 12.716  0.7709  11.483  1.5077  14.007  1.5774  33.834  2.2281 37.373  2.1104 -3.538765      3.068926  
1 1 1 -10 24 4  o 68.658  1.8842 47.329  1.8158  47.899  3.9220  46.838  3.3814  69.019  2.8412 68.296  2.4755 0.7231674      3.768403  
1 1 1 -10 24 5  o 87.119  1.8586 76.262  2.2875  76.951  4.7138  75.613  4.4440  87.491  2.6939 86.748  2.5614 0.7422867      3.717245  
1 1 1 -10 24 6  o 118.709 1.6832 140.267 2.5296  146.275 7.0159  136.879 3.9558  120.551 2.9099 116.866 1.6925 3.684921       3.366303  
1 1 1 -10 24 7  o 90.261  1.5835 81.801  1.9986  81.730  4.3745  81.861  3.6799  90.193  2.4251 90.328  2.0370 -0.1341782     3.167047  
1 1 1 -10 24 8  o 61.701  1.1963 38.152  1.0391  38.289  2.2029  38.030  1.9668  61.797  1.7823 61.604  1.5963 0.1931877      2.392700  
1 1 1 -10 24 9  o 24.482  1.2976 6.0173  0.4410  6.0067  0.9913  6.0257  0.7944  24.452  2.0270 24.511  1.6206 -0.5889320E-01 2.595219  
1 1 1 -10 24 10 o 40.694  1.0748 16.521  0.6151  18.248  1.3388  15.053  1.1379  42.646  1.5696 38.741  1.4686 3.905655       2.149503  
1 1 1 -10 24 11 o 48.921  1.6061 24.081  1.0989  24.882  2.4280  23.418  2.0075  49.628  2.4462 48.213  2.0819 1.414524       3.212137  
1 1 1 -10 24 12 o 52.037  1.7236 27.407  1.2676  28.434  2.6063  26.435  2.4680  52.979  2.4598 51.094  2.4151 1.884487       3.447236  
1 1 1 -10 24 13 o 16.431  1.2153 2.7252  0.2818  2.6532  0.5799  2.7933  0.5481  16.214  1.7883 16.648  1.6463 -0.4340706     2.430687  
1 1 1 -10 24 14 o 46.765  2.5377 22.665  1.6418  21.248  2.8826  24.540  3.8143  45.298  3.1818 48.232  3.9541 -2.934071      5.075306  
1 1 1 -10 24 15 o 51.390  2.4629 27.857  1.7813  27.854  3.7695  27.859  3.3772  51.234  3.6787 51.547  3.2758 -0.3127632     4.925816  
1 1 1 -10 24 16 o 25.021  1.3753 6.4180  0.4861  6.8313  0.9836  6.0142  0.9613  25.831  1.9039 24.212  1.9851 1.618500       2.750544  
1 1 1 -10 24 17 o 5.6642  1.3976 0.2881  0.1373  0.1727  0.3532  0.3615  0.2247  5.4321  2.1655 5.8963  1.7673 -0.4641371     2.795126  
1 1 1 -10 24 18 o 12.007  1.5846 1.5919  0.2522  1.2567  0.5691  1.8587  0.4531  10.593  2.6823 13.421  1.6878 -2.828333      3.169106  
1 1 1 -10 24 19 o 26.833  3.2843 9.9714  1.1639  8.2555  2.5232  11.441  2.1606  22.979  5.5455 30.686  3.5204 -7.706980      6.568560  
1 1 1 -10 24 20 f 14.304  2.3103 2.6290  0.4445  2.6399  1.1243  2.6219  0.7350  13.491  3.9293 15.118  2.4309 -1.627010      4.620503  
1 1 1 -10 24 21 o 12.122  2.1079 2.0776  0.3677  1.6355  0.8084  2.4464  0.6743  10.286  3.3897 13.958  2.5067 -3.671751      4.215839  
1 1 1 -10 25 1  o 22.064  1.6978 4.4611  0.4529  6.3497  1.4704  3.6204  0.6546  25.121  2.9267 19.007  1.7219 6.113649       3.395672  
1 1 1 -10 25 2  o 115.182 1.4705 134.425 2.1759  138.537 3.5147  127.742 5.7126  117.605 1.4943 112.758 2.5331 4.847229       2.940986  
1 1 1 -10 25 3  o 86.849  1.1896 76.546  1.4190  83.401  2.5779  68.151  3.1567  91.256  1.4124 82.441  1.9145 8.815681       2.379142  
1 1 1 -10 25 4  o 67.287  1.4236 45.950  1.1198  43.901  3.4011  46.956  1.6694  66.089  2.5731 68.485  1.2188 -2.396515      2.847170  
1 1 1 -10 25 5  o 43.826  1.2993 19.085  0.7678  20.242  1.9020  18.302  1.2877  44.910  2.1175 42.742  1.5063 2.168549       2.598651  
1 1 1 -10 25 6  f 52.578  1.2086 27.550  0.8789  28.992  2.0328  26.452  1.5484  53.769  1.8903 51.386  1.5067 2.383690       2.417255  
1 1 1 -10 25 7  o 39.494  1.2427 15.669  0.6875  16.018  1.2839  15.266  1.4799  39.978  1.6058 39.010  1.8969 0.9681702      2.485324  
1 1 1 -10 25 8  o 60.536  1.9124 36.927  1.6145  36.691  2.9399  37.215  3.5811  60.369  2.4349 60.703  2.9497 -0.3339500     3.824885  
1 1 1 -10 25 9  o 63.819  1.8125 41.052  1.5548  41.318  3.8122  40.869  2.6257  63.893  2.9832 63.745  2.0595 0.1479187      3.625094  
1 1 1 -10 25 10 o 15.568  1.4167 2.4758  0.3038  2.1175  0.6581  2.7830  0.5642  14.491  2.2707 16.644  1.6948 -2.152365      2.833492  
1 1 1 -10 25 11 o 24.555  1.4359 6.1691  0.4792  5.5071  1.0966  6.6828  0.8511  23.333  2.3500 25.778  1.6508 -2.444918      2.871878  
1 1 1 -10 25 12 o 97.423  2.8574 101.090 3.5832  89.388  9.0572  108.750 5.9288  91.669  4.9401 103.177 2.8731 -11.50813      5.714872  
1 1 1 -10 25 13 o 26.905  1.1849 7.3502  0.4388  6.9789  0.9942  7.6435  0.7855  26.258  1.8931 27.552  1.4254 -1.293779      2.369751  
1 1 1 -10 25 14 o 23.421  1.1141 5.5487  0.3689  5.3264  0.7324  5.7743  0.7431  22.944  1.5961 23.897  1.5549 -0.9523411     2.228275  
1 1 1 -10 25 15 o 9.2209  1.3755 0.8907  0.1718  1.0291  0.3879  0.7805  0.3084  9.8531  2.0374 8.5888  1.8484 1.264304       2.750956  
1 1 1 -10 25 16 o 18.269  1.3898 3.4699  0.3433  3.1940  0.8025  3.6762  0.5999  17.538  2.2877 19.000  1.5787 -1.462091      2.779587  
1 1 1 -10 25 17 o 13.766  1.5029 1.9684  0.2542  2.1558  0.7084  1.8635  0.3965  14.024  2.6230 13.507  1.4678 0.5168734      3.005727  
1 1 1 -10 25 18 o 30.453  3.7400 12.799  1.4195  12.675  3.6176  12.880  2.3361  27.814  6.5949 33.092  3.5297 -5.278572      7.480061  
1 1 1 -10 25 19 o 8.3244  1.4335 0.7845  0.1624  0.7015  0.4077  0.8394  0.2698  7.8330  2.3869 8.8159  1.5882 -0.9828906     2.867006  
1 1 1 -10 25 20 o 9.2985  1.4914 0.9786  0.1785  1.1038  0.4966  0.9083  0.2787  9.3922  2.5700 9.2049  1.5138 0.1872978      2.982718  
1 1 1 -10 26 1  o 13.236  2.0909 1.8649  0.3593  2.1112  0.5704  1.4457  0.9708  14.507  1.9658 11.965  3.6910 2.542678       4.181875  
1 1 1 -10 26 2  o 18.686  2.1109 3.5648  0.5442  4.0264  1.1281  3.1345  1.0515  20.002  2.8199 17.370  3.1420 2.631691       4.221817  
1 1 1 -10 26 3  o 67.058  3.2545 45.159  3.0479  39.245  5.4345  52.712  6.9405  62.176  4.3703 71.941  4.8237 -9.765274      6.509080  
1 1 1 -10 26 4  o 45.602  1.3817 21.323  0.6690  19.774  2.2816  21.966  0.9465  44.354  2.5721 46.849  1.0102 -2.495651      2.763326  
1 1 1 -10 26 5  o 67.619  1.3090 46.117  1.0688  45.027  3.1226  46.684  1.6250  66.952  2.3320 68.286  1.1898 -1.333939      2.617991  
1 1 1 -10 26 6  f 55.821  1.4079 31.306  1.0795  31.117  2.5018  31.449  1.8988  55.642  2.2481 55.999  1.6954 -0.3566399     2.815718  
1 1 1 -10 26 7  o 24.006  1.2346 5.7624  0.4150  6.0496  0.9162  5.5245  0.7587  24.544  1.8665 23.467  1.6165 1.077131       2.469185  
1 1 1 -10 26 8  o 30.932  1.3466 9.6351  0.5863  9.2344  1.2218  10.005  1.1272  30.304  2.0159 31.561  1.7858 -1.257639      2.693137  
1 1 1 -10 26 9  o 69.077  2.1094 48.535  2.0046  47.354  4.5910  49.451  3.5583  68.196  3.3661 69.959  2.5431 -1.762596      4.218748  
1 1 1 -10 26 10 f 19.608  1.2634 3.8977  0.3468  3.3098  0.7006  4.4739  0.6866  18.123  1.9328 21.094  1.6276 -2.970875      2.526836  
1 1 1 -10 26 11 o 22.459  1.3038 5.0759  0.4130  5.3320  0.8744  4.8467  0.7825  22.989  1.9017 21.930  1.7842 1.059498       2.607631  
1 1 1 -10 26 12 o 20.476  1.3444 4.2282  0.3839  4.3913  0.8593  4.0965  0.6939  20.810  2.0645 20.142  1.7226 0.6683254      2.688755  
1 1 1 -10 26 13 o 48.386  2.7126 24.913  1.7504  23.805  4.2537  25.688  2.9743  46.947  4.5303 49.824  2.9848 -2.877487      5.425198  
1 1 1 -10 26 14 o 7.9775  1.2257 0.6519  0.1290  0.7846  0.3242  0.5641  0.2143  8.6161  1.9294 7.3389  1.5120 1.277164       2.451329  
1 1 1 -10 26 15 o 4.5007  1.2385 0.1282  0.1035  0.2057  0.2877  0.0847  0.1616  5.2457  1.9899 3.7557  1.4750 1.489999       2.476946  
1 1 1 -10 26 16 o 26.662  1.9635 7.6442  0.7259  7.0024  1.5748  8.1930  1.3468  25.408  3.0989 27.916  2.4122 -2.508049      3.927077  
1 1 1 -10 26 17 o 27.748  2.6309 9.0842  0.9129  7.8606  2.2214  9.9378  1.5497  25.056  4.6051 30.440  2.5455 -5.383909      5.261780  
1 1 1 -10 26 18 o 6.5271  1.6654 0.3686  0.1657  0.7189  0.5471  0.2166  0.2376  8.0967  2.7873 4.9574  1.8235 3.139328       3.330813  
1 1 1 -10 26 19 o 9.2712  1.9754 0.9839  0.2417  1.2563  0.8197  0.8700  0.3428  9.7808  3.4073 8.7615  1.9996 1.019389       3.950749  
1 1 1 -10 26 20 o 10.401  1.9337 1.4314  0.2873  1.2897  0.7015  1.5298  0.4865  9.5089  3.1575 11.294  2.2333 -1.784869      3.867482  
1 1 1 -10 27 1  o 64.122  2.9725 41.407  2.6448  44.550  6.0849  38.991  4.6782  66.166  4.5982 62.077  3.7681 4.089069       5.944904  
1 1 1 -10 27 2  o 35.021  2.3689 12.190  0.9888  11.811  1.4700  12.968  3.0204  34.300  2.1428 35.741  4.2255 -1.440334      4.737754  
1 1 1 -10 27 3  o 86.439  4.4882 77.444  5.4706  76.864  10.463  78.081  11.465  86.232  6.0670 86.646  6.6158 -0.4136734     8.976458  
1 1 1 -10 27 4  o 57.814  2.5791 33.834  2.1045  35.188  4.4115  32.600  4.0243  58.897  3.7452 56.731  3.5468 2.165283       5.158103  
1 1 1 -10 27 5  o 94.336  3.7131 94.119  3.1361  87.285  12.926  96.308  4.1407  90.789  7.1187 97.883  2.1151 -7.093094      7.426285  
1 1 1 -10 27 6  o 131.958 3.3737 182.169 4.8050  171.977 16.007  186.540 6.8660  127.903 6.2574 136.014 2.5240 -8.111076      6.747305  
1 1 1 -10 27 7  o 8.5990  1.1417 0.8013  0.1288  0.5164  0.2904  1.0281  0.2313  7.0675  1.9775 10.130  1.1416 -3.062885      2.283391  
1 1 1 -10 27 8  o 31.766  1.3856 10.160  0.6217  10.033  1.2737  10.281  1.2146  31.566  2.0175 31.966  1.8998 -0.4007015     2.771175  
1 1 1 -10 27 9  o 66.367  2.5352 45.277  2.3567  44.491  5.0840  45.957  4.3932  65.687  3.8699 67.048  3.2762 -1.361061      5.070446  
1 1 1 -10 27 10 o 25.355  1.2378 6.5006  0.4410  6.0365  0.9162  6.9313  0.8501  24.466  1.8724 26.244  1.6196 -1.778240      2.475647  
1 1 1 -10 27 11 o 36.545  1.6286 13.611  0.8365  14.123  1.5963  13.048  1.7577  37.310  2.1392 35.781  2.4562 1.529751       3.257133  
1 1 1 -10 27 12 o 8.2580  1.0928 0.6629  0.1138  0.8714  0.3229  0.5494  0.1757  9.1223  1.8343 7.3936  1.1884 1.728639       2.185577  
1 1 1 -10 27 13 o 6.4908  1.2504 0.3858  0.1238  0.7941  0.3147  0.1211  0.2041  8.6785  1.8667 4.3030  1.6643 4.375448       2.500884  
1 1 1 -10 27 14 o 5.2932  1.4262 0.1845  0.1512  0.0257  0.3668  0.2959  0.2573  4.9927  2.1164 5.5937  1.9125 -0.6010089     2.852489  
1 1 1 -10 27 15 o 30.208  2.0694 9.6505  0.8624  10.471  2.0189  9.0386  1.5056  31.100  3.2458 29.316  2.5680 1.783955       4.138841  
1 1 1 -10 27 16 o 16.137  1.7696 2.9166  0.3481  2.3661  0.8843  3.2740  0.5742  14.420  3.1530 17.855  1.6079 -3.435149      3.539275  
1 1 1 -10 27 17 o 18.461  1.9099 3.7935  0.4312  3.7950  1.1609  3.7925  0.6860  17.891  3.3680 19.032  1.8022 -1.140556      3.819865  
1 1 1 -10 27 18 o 12.097  1.8025 1.6870  0.2772  1.6727  0.7505  1.6954  0.4395  11.564  3.1573 12.629  1.7400 -1.065557      3.605039  
1 1 1 -10 27 19 o 15.372  3.4810 4.6307  0.8703  4.7552  2.0716  4.5404  1.5009  14.242  5.3568 16.503  4.4466 -2.261202      6.961902  
1 1 1 -10 28 1  o 49.918  2.3499 25.216  1.6239  25.482  3.6953  25.007  2.8969  50.077  3.6896 49.758  2.9110 0.3194351      4.699715  
1 1 1 -10 28 2  o 85.747  4.1312 76.562  5.0085  75.987  10.114  77.126  9.9220  85.381  5.9228 86.113  5.7611 -0.7320175     8.262500  
1 1 1 -10 28 3  o 22.087  2.1126 4.9774  0.6445  5.3329  1.1779  4.5478  1.4232  22.998  2.5609 21.175  3.3606 1.822712       4.225128  
1 1 1 -10 28 4  o 32.673  2.0293 10.780  0.9342  12.277  1.9497  9.4021  1.7934  34.858  2.7967 30.487  2.9412 4.370243       4.058612  
1 1 1 -10 28 5  o 31.253  2.4148 9.8906  1.0564  10.358  2.3343  9.5042  1.9296  31.889  3.6600 30.618  3.1511 1.270123       4.829606  
1 1 1 -10 28 6  o 136.267 2.7169 189.118 5.0480  194.333 12.034  185.350 8.6955  137.438 4.3781 135.096 3.2183 2.341980       5.433726  
1 1 1 -10 28 7  o 57.718  3.1029 33.296  1.7428  37.230  6.9184  31.971  2.3297  59.122  5.8509 56.315  2.0685 2.807552       6.205791  
1 1 1 -10 28 8  o 64.334  3.1654 43.993  2.0477  41.102  7.3760  45.104  2.8347  61.826  5.9651 66.842  2.1205 -5.016243      6.330802  
1 1 1 -10 28 9  o 32.025  1.9250 10.138  0.7763  11.593  2.2283  9.3605  1.1912  33.599  3.3161 30.452  1.9559 3.146313       3.849941  
1 1 1 -10 28 10 o 19.328  1.4351 3.7221  0.3644  4.0731  0.9599  3.5073  0.5875  20.001  2.3997 18.655  1.5746 1.346205       2.870189  
1 1 1 -10 28 11 o 12.059  1.3449 1.4111  0.1747  1.7306  0.6085  1.2824  0.2451  12.817  2.4616 11.301  1.0843 1.516197       2.689861  
1 1 1 -10 28 12 o 16.403  1.3975 2.6222  0.2762  3.1244  0.8579  2.3837  0.4074  17.430  2.4611 15.376  1.3248 2.054184       2.795012  
1 1 1 -10 28 13 o 30.656  1.8921 9.1622  0.7577  13.035  2.1445  7.0463  1.1716  35.152  3.0504 26.161  2.2393 8.991056       3.784115  
1 1 1 -10 28 14 f 17.134  1.7060 2.6055  0.2997  4.2447  1.2440  2.0853  0.3948  19.923  3.1221 14.344  1.3762 5.578955       3.411932  
1 1 1 -10 28 15 f 9.7668  1.6476 0.8937  0.1614  1.3186  0.6942  0.7650  0.2103  10.846  3.0649 8.6875  1.2102 2.158570       3.295162  
1 1 1 -10 28 16 o 17.138  1.8305 2.7857  0.3661  4.4933  1.2776  2.0999  0.5131  20.051  3.1859 14.226  1.8035 5.825577       3.660924  
1 1 1 -10 28 17 o 5.7226  1.5101 0.2106  0.1104  0.7038  0.5090  0.0740  0.1410  7.9688  2.6898 3.4764  1.3736 4.492394       3.020212  
1 1 1 -10 28 18 o 15.043  2.2924 2.7334  0.3663  3.2937  1.3351  2.5215  0.5047  14.707  4.2811 15.380  1.6409 -0.6732388     4.584839  
1 1 1 -10 28 19 o 5.3804  1.2181 0.3034  0.1095  0.1149  0.3185  0.4020  0.1668  4.7359  1.9881 6.0248  1.4081 -1.288838      2.436264  
1 1 1 -10 29 1  o 27.959  2.0933 7.7135  0.8019  9.3971  1.9720  6.5597  1.3515  30.432  3.2401 25.487  2.6514 4.945082       4.186679  
1 1 1 -10 29 2  o 37.977  1.9334 14.555  1.0359  15.072  2.1781  14.086  1.9754  38.606  2.8209 37.347  2.6446 1.258888       3.866745  
1 1 1 -10 29 3  o 36.890  2.1720 13.767  1.1279  14.300  2.4138  13.299  2.1173  37.536  3.2154 36.245  2.9208 1.290852       4.343943  
1 1 1 -10 29 4  o 37.290  2.9873 14.327  1.5541  14.631  2.8644  13.965  3.3973  37.825  3.7864 36.755  4.6216 1.069744       5.974619  
1 1 1 -10 29 5  o 67.512  6.3165 52.348  6.0229  53.335  11.826  51.324  12.274  68.442  8.6397 66.582  9.2168 1.860130       12.63303  
1 1 1 -10 29 6  o 54.463  3.4044 31.021  2.6128  32.250  5.5488  29.927  4.9381  55.378  5.0099 53.547  4.6110 1.830566       6.808849  
1 1 1 -10 29 7  o 48.975  1.9550 23.382  1.0075  26.826  3.6972  22.091  1.3849  51.061  3.6203 46.889  1.4768 4.172771       3.909934  
1 1 1 -10 29 8  o 20.826  1.6806 4.3570  0.4413  4.5655  1.2315  4.2405  0.6878  21.135  2.9135 20.518  1.6761 0.6173592      3.361178  
1 1 1 -10 29 9  o 22.128  1.6877 4.8649  0.4765  5.4699  1.3318  4.5278  0.7419  23.081  2.8850 21.174  1.7520 1.906338       3.375327  
1 1 1 -10 29 10 o 9.2393  1.2432 0.7770  0.1327  1.2988  0.4508  0.5594  0.1881  11.135  2.1011 7.3435  1.3294 3.791632       2.486306  
1 1 1 -10 29 11 o 31.361  2.2889 9.8814  0.8556  11.758  2.6817  9.0025  1.2564  33.030  4.0595 29.692  2.1157 3.337830       4.577756  
1 1 1 -10 29 12 o 25.277  2.0553 5.9719  0.5686  8.7082  2.1142  4.9653  0.7777  28.457  3.7148 22.097  1.7598 6.360313       4.110502  
1 1 1 -10 29 13 o 30.058  2.4047 7.0990  0.7198  18.009  3.3941  4.1626  0.9135  40.064  4.2358 20.052  2.2778 20.01243       4.809418  
1 1 1 -10 29 14 o 8.5221  1.2657 0.0000  0.0000  ?       ?       0.7364  0.2157  ?       ?      8.5221  1.2657 ?              ?         
1 1 1 -10 29 15 o 22.606  2.7002 3.4664  0.4684  13.144  3.1958  1.8042  0.5489  32.095  4.9786 13.116  2.0925 18.97933       5.400434  
1 1 1 -10 29 16 o 16.656  2.2407 1.9480  0.2416  6.3619  1.8376  1.2797  0.2782  22.132  4.3051 11.180  1.2443 10.95139       4.481365  
1 1 1 -10 29 17 o 4.5160  1.1861 0.1657  0.0977  0.0745  0.2800  0.2145  0.1501  4.4767  1.8708 4.5552  1.4586 -0.7852459E-01 2.372193  
1 1 1 -10 29 18 o 10.548  1.8532 1.2181  0.2272  2.0882  0.7963  0.8707  0.3179  12.371  3.1965 8.7241  1.8760 3.646858       3.706340  
1 1 1 -10 30 1  o 31.847  2.1502 10.331  0.9663  11.286  1.9614  9.4039  1.9048  33.316  2.9436 30.377  3.1352 2.938314       4.300481  
1 1 1 -10 30 2  f 21.967  2.3037 4.9235  0.7143  5.3941  1.4715  4.4796  1.3883  22.994  3.1998 20.939  3.3150 2.054668       4.607392  
1 1 1 -10 30 3  o 29.604  2.2111 8.9350  0.9241  9.7547  1.8972  8.1565  1.8018  30.939  3.0661 28.270  3.1868 2.669006       4.422229  
1 1 1 -10 30 4  o 29.130  2.6064 8.7211  1.0504  8.6815  1.8751  8.7715  2.3882  29.151  3.2162 29.109  4.1022 0.4180527E-01  5.212708  
1 1 1 -10 30 5  o 8.1323  1.9073 0.6311  0.2491  0.6377  0.4177  0.6213  0.6170  7.9187  2.4167 8.3458  2.9514 -0.4271817     3.814587  
1 1 1 -10 30 6  o 24.405  2.0089 6.0198  0.6857  5.4557  1.2351  6.7239  1.5417  23.158  2.6666 25.651  3.0052 -2.492304      4.017700  
1 1 1 -10 30 7  o 19.016  1.7370 3.6389  0.4595  3.3041  0.8122  4.0750  1.0579  18.046  2.2503 19.986  2.6465 -1.939863      3.473916  
1 1 1 -10 30 8  o 36.935  2.7789 14.428  1.4029  14.985  2.4841  13.705  3.2230  38.039  3.2652 35.831  4.4975 2.208397       5.557821  
1 1 1 -10 30 9  o 32.456  2.7058 9.8817  0.9937  14.808  3.5621  7.9757  1.3782  36.975  4.8169 27.938  2.4665 9.036282       5.411653  
1 1 1 -10 30 10 o 12.338  1.3902 1.4306  0.1677  1.9222  0.6733  1.2676  0.2232  13.444  2.5968 11.233  0.9937 2.211099       2.780473  
1 1 1 -10 30 11 o 23.298  1.4974 5.1738  0.4416  7.1347  1.3190  4.1868  0.6639  26.277  2.5098 20.319  1.6338 5.957918       2.994709  
1 1 1 -10 30 12 o 18.670  1.5668 2.9529  0.2926  5.2794  1.2825  2.2653  0.3790  22.370  2.8666 14.971  1.2659 7.399405       3.133652  
1 1 1 -10 30 13 o 10.055  1.0914 0.7772  0.1171  2.0186  0.4916  0.3891  0.1537  14.030  1.7520 6.0803  1.3018 7.949421       2.182720  
1 1 1 -10 30 14 o 8.4646  1.3761 0.5105  0.0982  1.4599  0.5610  0.3090  0.1191  11.507  2.5074 5.4226  1.1345 6.084007       2.752154  
1 1 1 -10 30 15 o 4.3384  1.2919 0.0823  0.0799  -0.0652 0.4674  0.1127  0.0964  5.2278  2.3033 3.4490  1.1706 1.778738       2.583748  
1 1 1 -10 30 16 o 12.919  2.8550 0.6560  0.1385  7.3283  2.3586  0.2397  0.1471  21.071  5.5279 4.7673  1.4303 16.30357       5.709923  
1 1 1 -10 30 17 f 9.2907  1.8595 0.6867  0.1560  2.2217  0.8743  0.3533  0.1899  12.910  3.3558 5.6716  1.6030 7.238153       3.718973  
1 1 1 -10 30 18 o 6.4052  1.3760 0.4182  0.1140  0.7548  0.3848  0.2765  0.1620  7.8084  2.3067 5.0020  1.5008 2.806382       2.751931  
1 1 1 -10 31 1  o 33.818  2.1517 11.625  1.0127  11.192  1.8166  12.171  2.2882  33.175  2.7379 34.460  3.3201 -1.285664      4.303401  
1 1 1 -10 31 2  o 43.694  2.8869 19.614  1.7524  21.822  4.0450  17.926  3.0918  45.700  4.4256 41.688  3.7083 4.012287       5.773831  
1 1 1 -10 31 3  o 21.236  2.2711 4.7400  0.6522  5.6603  1.2861  3.7930  1.3234  23.583  2.7267 18.890  3.6327 4.693600       4.542170  
1 1 1 -10 31 4  o 31.803  2.2735 10.382  1.0224  10.596  2.0702  10.173  2.0199  32.126  3.2221 31.481  3.2082 0.6450825      4.546906  
1 1 1 -10 31 5  o 29.154  2.6399 8.8282  1.0849  8.5746  2.0572  9.1112  2.2953  28.758  3.5768 29.550  3.8837 -0.7922649     5.279887  
1 1 1 -10 31 6  o 25.205  2.2875 6.6082  0.7293  6.7292  1.1597  6.4032  1.9652  25.730  2.2536 24.679  3.9815 1.050795       4.575045  
1 1 1 -10 31 7  o 29.349  2.4085 8.9924  0.9932  7.9449  2.0010  10.025  1.9719  27.569  3.6291 31.129  3.1673 -3.560335      4.816916  
1 1 1 -10 31 8  o 5.7680  1.7369 -0.0645 0.2577  0.2253  0.4338  -0.4886 0.6346  6.1224  2.4127 5.4136  2.4993 0.7087331      3.473820  
1 1 1 -10 31 9  o 30.023  3.0992 9.8367  1.3092  10.355  2.5388  9.2853  2.7032  30.996  4.0954 29.049  4.6528 1.946974       6.198475  
1 1 1 -10 31 10 o 15.784  1.3153 2.2349  0.2277  3.3880  0.8573  1.8180  0.3100  18.133  2.3640 13.435  1.1539 4.698018       2.630619  
1 1 1 -10 31 11 o 19.051  1.4611 3.4755  0.3419  4.6686  1.0649  2.9112  0.5036  21.165  2.5157 16.938  1.4868 4.227013       2.922162  
1 1 1 -10 31 12 o 17.880  1.7190 2.5832  0.2631  5.0982  1.4049  2.0037  0.3237  21.680  3.2401 14.080  1.1496 7.599672       3.438029  
1 1 1 -10 31 13 o 6.9532  1.6526 0.3242  0.0934  0.9115  0.6732  0.2295  0.1085  9.2382  3.0932 4.6682  1.1646 4.570012       3.305234  
1 1 1 -10 31 14 o 7.7525  1.4458 0.5551  0.1200  0.9051  0.4945  0.4429  0.1585  9.0189  2.5991 6.4861  1.2673 2.532728       2.891600  
1 1 1 -10 31 15 o 5.6263  1.4268 0.2032  0.0820  0.6973  0.4745  0.1000  0.0992  7.9146  2.5968 3.3380  1.1828 4.576542       2.853547  
1 1 1 -10 31 16 o 7.9487  1.1633 0.4270  0.1053  1.7119  0.4781  0.0641  0.1350  12.555  1.9042 3.3428  1.3368 9.211804       2.326626  
1 1 1 -10 31 17 o 9.4639  1.9830 0.4692  0.1438  3.6037  1.1418  0.0175  0.1645  15.616  3.7065 3.3116  1.4111 12.30470       3.966012  
1 1 1 -10 32 1  o 21.659  2.0270 4.7685  0.6148  5.3441  1.3746  4.3026  1.1124  22.804  3.0140 20.514  2.7113 2.289412       4.054089  
1 1 1 -10 32 2  o 49.181  3.6779 26.188  2.5125  25.976  4.5405  26.451  5.6253  49.374  4.5981 48.988  5.7415 0.3859367      7.355805  
1 1 1 -10 32 3  o 43.646  3.9651 20.490  2.2677  23.394  6.0136  18.731  3.6405  45.261  6.6432 42.031  4.3307 3.230457       7.930159  
1 1 1 -10 32 4  f 49.081  3.8744 26.443  2.6524  25.770  4.8251  27.263  5.8904  48.807  4.9430 49.355  5.9674 -0.5473518     7.748780  
1 1 1 -10 32 5  o 21.085  2.6385 4.7232  0.7706  4.6458  1.5509  4.7996  1.5318  20.730  3.8844 21.441  3.5720 -0.7117920     5.277097  
1 1 1 -10 32 6  o 9.6123  1.7175 0.9375  0.2150  0.8207  0.3336  1.1493  0.6051  8.8283  1.9419 10.396  2.8335 -1.567902      3.435036  
1 1 1 -10 32 7  o 24.869  2.2073 6.4509  0.7740  7.2542  1.6169  5.7134  1.4846  26.371  3.0657 23.368  3.1765 3.003101       4.414616  
1 1 1 -10 32 8  o 15.179  2.0049 2.4244  0.4211  2.1229  0.8132  2.7483  0.8735  14.041  2.9854 16.317  2.6768 -2.275297      4.009730  
1 1 1 -10 32 9  o 14.501  1.6592 2.1622  0.3249  3.0149  0.7521  1.5137  0.5721  17.122  2.1963 11.881  2.4877 5.241323       3.318484  
1 1 1 -10 32 10 o 20.450  3.0367 4.8398  0.8478  5.0741  1.6127  4.5801  1.7875  21.189  3.9525 19.712  4.6113 1.477266       6.073419  
1 1 1 -10 32 11 o 10.301  1.5154 1.0988  0.1554  1.1571  0.6078  1.0788  0.2089  10.258  2.8577 10.344  1.0096 -0.8601189E-01 3.030827  
1 1 1 -10 32 12 o 17.709  1.5489 2.8984  0.3074  4.4452  1.1236  2.3159  0.4232  20.344  2.7615 15.074  1.4037 5.269124       3.097787  
1 1 1 -10 32 13 o 12.151  1.8444 1.1044  0.1713  2.8586  1.0643  0.7678  0.2042  15.607  3.4969 8.6940  1.1743 6.913089       3.688784  
1 1 1 -10 32 14 o 11.774  2.3449 1.0628  0.2075  3.3183  1.4391  0.6828  0.2425  15.567  4.4172 7.9802  1.5753 7.586640       4.689724  
1 1 1 -10 32 15 o 10.738  2.9154 0.3954  0.0887  5.7958  2.3070  0.1796  0.0922  17.365  5.7262 4.1116  1.0996 13.25319       5.830825  
1 1 1 -10 32 16 o 5.9707  1.5533 0.2231  0.0763  0.9342  0.5915  0.1178  0.0876  8.5255  2.8994 3.4160  1.1158 5.109469       3.106662  
1 1 1 -10 33 1  o 25.219  2.1634 6.5711  0.7689  6.5206  1.6091  6.6173  1.4726  25.086  3.2071 25.351  2.9045 -0.2650166     4.326828  
1 1 1 -10 33 2  o 21.577  2.5177 4.9719  0.7373  6.2679  1.5198  3.7506  1.4322  24.624  3.0860 18.530  3.9789 6.093178       5.035415  
1 1 1 -10 33 3  o 53.336  6.1361 36.614  4.3508  40.667  8.0710  31.873  9.4393  58.905  6.8509 47.768  10.182 11.13734       12.27225  
1 1 1 -10 33 4  o 24.151  2.8331 6.2874  0.9463  6.1832  1.9380  6.3869  1.8494  23.725  4.2368 24.577  3.7625 -0.8519001     5.666268  
1 1 1 -10 33 5  o 10.483  1.6231 1.1644  0.2369  1.3461  0.4401  0.9525  0.5132  11.505  1.9129 9.4615  2.6228 2.043098       3.246267  
1 1 1 -10 33 6  o 22.539  2.5159 5.4685  0.7660  7.0754  1.6064  4.0038  1.4643  26.045  3.0839 19.033  3.9761 7.011242       5.031878  
1 1 1 -10 33 7  o 8.8128  1.8418 0.8161  0.2443  0.7902  0.4543  0.8461  0.5284  8.6477  2.4910 8.9780  2.7137 -0.3302507     3.683676  
1 1 1 -10 33 8  o 38.032  4.8634 18.895  2.5580  19.619  5.0810  18.161  5.1513  39.377  6.4517 36.688  7.2792 2.689140       9.726885  
1 1 1 -10 33 9  o 21.636  2.7362 5.2425  0.8148  5.8813  1.6324  4.6060  1.6268  23.283  3.5056 19.988  4.2023 3.295012       5.472495  
1 1 1 -10 33 10 o 27.742  2.8715 8.7640  1.1221  9.3829  2.2163  8.1293  2.2727  28.919  3.8318 26.565  4.2777 2.354240       5.742930  
1 1 1 -10 33 11 o 14.154  1.9299 2.2067  0.3722  2.1293  0.7345  2.2862  0.7547  13.892  2.7412 14.416  2.7173 -0.5234680     3.859742  
1 1 1 -10 33 12 o 17.591  2.2865 2.2614  0.2974  6.6231  1.9355  1.4694  0.3514  23.206  4.3314 11.977  1.4670 11.22916       4.573071  
1 1 1 -10 33 13 o 15.554  1.5458 2.1407  0.2612  4.0527  1.0413  1.5005  0.3487  19.054  2.7326 12.055  1.4462 6.999269       3.091673  
1 1 1 -10 33 14 o 10.441  1.8426 0.7427  0.1371  2.7273  0.9906  0.4239  0.1591  14.592  3.4452 6.2904  1.3082 8.302029       3.685267  
1 1 1 -10 33 15 o 5.7895  1.5360 0.1523  0.0779  1.0274  0.5863  0.0183  0.0898  9.0244  2.8823 2.5545  1.0629 6.469812       3.072035  
1 1 1 -10 33 16 o 7.8164  2.2301 0.7038  0.3510  0.2541  0.5528  1.4857  0.9612  6.0436  2.5812 9.5891  3.6374 -3.545472      4.460246  
1 1 1 -10 34 1  o 13.926  1.8889 2.0953  0.3601  3.0083  0.7363  1.2214  0.7046  17.162  2.1451 10.690  3.1098 6.471906       3.777827  
1 1 1 -10 34 2  o 20.055  2.5750 4.3255  0.7146  4.6743  1.4579  3.9902  1.4017  21.046  3.4637 19.064  3.8111 1.981743       5.149929  
1 1 1 -10 34 3  o 21.978  2.0776 5.0139  0.6398  4.9560  1.1835  5.0820  1.3925  21.904  2.7014 22.053  3.1573 -0.1484661     4.155268  
1 1 1 -10 34 4  o 35.619  3.3982 14.066  1.7051  15.344  3.4083  12.787  3.4123  37.416  4.5546 33.822  5.0445 3.594067       6.796422  
1 1 1 -10 34 5  o 30.942  3.6266 11.039  1.5312  11.446  2.8763  10.577  3.2742  32.150  4.4733 29.734  5.7095 2.415606       7.253140  
1 1 1 -10 34 6  o 20.390  2.1508 4.4956  0.5839  4.8588  1.0571  4.0474  1.3043  21.642  2.4423 19.138  3.5410 2.504784       4.301535  
1 1 1 -10 34 7  o 27.480  3.4474 8.8239  1.3079  8.8843  2.7296  8.7683  2.5111  27.186  5.2058 27.774  4.5207 -0.5877171     6.894736  
1 1 1 -10 34 8  o 12.174  1.8275 1.6767  0.2964  2.0758  0.5012  1.0992  0.7253  14.245  1.7593 10.102  3.2038 4.143242       3.655030  
1 1 1 -10 34 9  o 19.607  2.8453 4.4903  0.7612  4.2831  1.4720  4.7123  1.5765  19.159  3.9747 20.055  4.0723 -0.8956509     5.690537  
1 1 1 -10 34 10 o 18.854  1.8827 3.6779  0.4686  4.5176  1.2554  3.1779  0.7476  20.286  3.0942 17.422  2.1456 2.864082       3.765322  
1 1 1 -10 34 11 o 5.4161  1.5589 0.1570  0.1697  0.1730  0.2576  0.1261  0.4975  4.8694  1.8725 5.9629  2.4929 -1.093421      3.117807  
1 1 1 -10 34 12 f 10.163  2.1945 1.2174  0.3460  1.3146  0.6505  1.1071  0.7391  10.580  2.9595 9.7460  3.2411 0.8339205      4.389025  
1 1 1 -10 34 13 o 12.040  1.2609 1.2283  0.1613  2.5276  0.6742  0.8197  0.2120  15.153  2.2246 8.9264  1.1875 6.226447       2.521754  
1 1 1 -10 34 14 o 5.9520  1.4232 0.2797  0.0818  0.6593  0.4820  0.2022  0.0985  7.5580  2.6148 4.3459  1.1248 3.212141       2.846477  
1 1 1 -10 34 15 f 5.1516  1.5930 0.0670  0.1942  -0.0728 0.2992  0.3255  0.5533  3.9970  1.7951 6.3063  2.6323 -2.309231      3.186081  
1 1 1 -10 35 1  o 27.116  3.2712 8.4134  1.1992  8.8092  2.2095  7.9437  2.6225  28.417  3.8878 25.815  5.2619 2.601862       6.542382  
1 1 1 -10 35 2  o 34.718  3.6138 13.978  1.7668  13.947  3.3686  14.012  3.7154  34.943  4.8202 34.494  5.3856 0.4486198      7.227661  
1 1 1 -10 35 3  o 32.473  4.6445 13.632  2.0574  13.919  3.9947  13.327  4.2424  33.204  6.2448 31.741  6.8765 1.462740       9.288917  
1 1 1 -10 35 4  f 35.743  4.7856 16.577  2.3066  15.706  4.0673  17.718  5.3284  36.044  5.6420 35.441  7.7314 0.6031990      9.571133  
1 1 1 -10 35 5  o 19.546  2.3489 4.0050  0.5628  4.7897  1.6143  3.5849  0.8641  20.494  4.0831 18.597  2.3232 1.897301       4.697741  
1 1 1 -10 35 6  o 25.531  2.8888 7.4559  0.9934  9.2276  1.9954  5.6995  1.9782  29.156  3.4219 21.905  4.6553 7.251236       5.777660  
1 1 1 -10 35 7  o 19.029  2.8929 4.2207  0.7559  3.5169  1.4258  5.0147  1.6087  17.246  4.1729 20.811  4.0080 -3.565191      5.785894  
1 1 1 -10 35 8  o 7.5103  1.5505 0.5676  0.1919  0.9429  0.3911  0.2061  0.3767  9.3405  2.1388 5.6801  2.2453 3.660351       3.100905  
1 1 1 -10 35 9  o 13.428  1.7399 1.9143  0.3195  2.4843  0.7384  1.4794  0.5633  15.281  2.4161 11.574  2.5043 3.707110       3.479774  
1 1 1 -10 35 10 o 20.892  4.3036 6.6666  1.3526  7.0723  2.6817  6.2538  2.7292  21.767  5.9793 20.018  6.1912 1.749001       8.607189  
1 1 1 -10 35 11 o 4.9311  1.5475 -0.0667 0.2048  -0.0622 0.3427  -0.0735 0.5092  4.4611  1.9680 5.4011  2.3887 -0.9400148     3.095007  
1 1 1 -10 35 12 o 15.066  3.6389 3.8697  0.9517  4.2993  1.7997  3.3877  2.0196  16.301  5.0248 13.830  5.2648 2.471162       7.277801  
1 1 1 -10 35 13 o 5.2779  1.5845 0.1162  0.1759  0.0114  0.2615  0.3314  0.5374  4.0826  1.7603 6.4733  2.6351 -2.390752      3.168985  
1 1 1 -10 35 14 o 12.004  3.3156 3.0798  0.8476  3.2803  1.4875  2.8142  1.9705  12.992  4.5837 11.015  4.7918 1.976532       6.631148  
1 1 1 -10 36 1  o 19.953  3.1479 4.6473  0.8556  4.9755  1.9252  4.3848  1.5402  20.367  4.7993 19.539  4.0748 0.8283958      6.295832  
1 1 1 -10 36 2  o 32.410  7.8988 23.843  4.4126  28.542  11.679  20.990  7.0922  30.643  12.358 34.176  9.8411 -3.533497      15.79765  
1 1 1 -10 36 3  o 12.257  2.0074 1.6637  0.3429  1.9512  0.5944  1.2719  0.8103  13.730  2.1644 10.783  3.3813 2.947571       4.014717  
1 1 1 -10 36 4  o 26.056  3.7944 8.5533  1.3495  9.5499  2.4622  7.3444  2.9865  28.889  4.2614 23.223  6.2793 5.666531       7.588798  
1 1 1 -10 36 5  o 15.103  2.0383 2.5995  0.4076  3.2800  0.7383  1.7609  0.9100  17.784  2.0757 12.421  3.5087 5.363626       4.076656  
1 1 1 -10 36 6  o 9.5321  1.6926 0.9879  0.2264  0.9263  0.4170  1.0610  0.4954  9.2304  2.2711 9.8338  2.5102 -0.6033993     3.385134  
1 1 1 -10 36 7  o 5.7331  1.5280 0.2380  0.1659  0.0903  0.2809  0.4509  0.4051  4.6413  1.8999 6.8250  2.3937 -2.183782      3.056038  
1 1 1 -10 36 8  o 15.457  2.5822 2.8382  0.5559  2.6622  1.1534  3.0020  1.0732  14.856  3.8511 16.059  3.4410 -1.202817      5.164442  
1 1 1 -10 36 9  o 4.0005  1.3276 -0.1583 0.1376  -0.1345 0.1911  -0.2195 0.4922  3.0094  1.3821 4.9915  2.2672 -1.982142      2.655248  
1 1 1 -10 36 10 o 10.531  2.1210 1.3225  0.3361  1.5221  0.6356  1.0984  0.7135  11.407  2.8024 9.6546  3.1844 1.752098       4.241971  
1 1 1 -10 36 11 o 16.468  4.0117 5.1644  1.1567  5.9262  2.2795  4.3797  2.3484  18.054  5.6733 14.881  5.6736 3.172095       8.023487  
1 1 1 -10 36 12 o 14.267  2.8587 3.0239  0.6154  3.5213  1.2132  2.5119  1.2490  15.806  3.8648 12.729  4.2133 3.077709       5.717377  
1 1 1 -10 36 13 o 5.9628  1.7820 0.2466  0.2382  0.1940  0.3756  0.3378  0.6513  5.3140  2.1896 6.6116  2.8121 -1.297590      3.564035  
1 1 1 -10 37 1  o 13.857  1.9389 2.1052  0.3658  1.9450  0.6978  2.2817  0.7690  13.300  2.7172 14.413  2.7665 -1.112944      3.877708  
1 1 1 -10 37 2  o 18.617  3.3382 4.3099  0.8759  4.3248  1.6148  4.2921  1.9141  18.928  4.3536 18.306  5.0616 0.6225128      6.676364  
1 1 1 -10 37 3  o 5.7649  1.4916 0.2804  0.1568  0.3379  0.2625  0.1950  0.3896  5.8302  1.9314 5.6996  2.2736 0.1306186      2.983197  
1 1 1 -10 37 4  o 21.598  4.4341 6.6621  1.3872  8.0818  3.4201  5.6933  2.3338  22.705  6.9124 20.490  5.5557 2.215399       8.868275  
1 1 1 -10 37 5  o 17.032  2.4665 3.3081  0.5843  4.4916  1.2902  2.3283  1.0681  20.097  3.2099 13.967  3.7457 6.129539       4.932973  
1 1 1 -10 37 6  o 21.753  4.0431 6.6801  1.2632  7.4054  2.6037  5.9966  2.4534  23.015  5.6829 20.491  5.7525 2.524530       8.086193  
1 1 1 -10 37 7  o 14.461  2.5525 2.4962  0.5113  2.7681  1.1866  2.2903  0.8985  14.949  3.9205 13.973  3.2696 0.9752302      5.104927  
1 1 1 -10 37 8  f 11.069  2.1160 1.4436  0.3392  1.5044  0.6379  1.3746  0.7244  11.386  2.8139 10.753  3.1610 0.6331644      4.231958  
1 1 1 -10 37 9  o 17.557  4.4741 6.3106  1.4275  7.0945  2.9243  5.5631  2.7887  18.640  6.4412 16.475  6.2115 2.164026       8.948286  
1 1 1 -10 37 10 o 8.1404  1.6367 0.7503  0.2167  1.1416  0.4229  0.3389  0.4444  10.017  2.1719 6.2634  2.4490 3.754038       3.273345  
1 1 1 -10 37 11 o 8.5735  2.2052 0.8909  0.3465  0.9780  0.5838  0.7639  0.8525  8.8623  2.8805 8.2847  3.3397 0.5775404      4.410319  
1 1 1 -10 37 12 o 5.3855  1.5448 0.2124  0.1804  0.2821  0.2945  0.1020  0.4659  5.3794  2.0205 5.3915  2.3375 -0.1207781E-01 3.089688  
1 1 1 -10 38 1  o 17.112  3.3198 3.7980  0.8356  4.2681  1.6378  3.3084  1.7059  18.392  4.4864 15.833  4.8945 2.559011       6.639574  
1 1 1 -10 38 2  o 5.4629  1.5625 0.0901  0.1699  -0.1137 0.2573  0.4859  0.5000  3.6921  1.6611 7.2336  2.6470 -3.541509      3.125030  
1 1 1 -10 38 3  o 16.953  2.7687 3.4577  0.6479  3.7390  1.3950  3.2139  1.2098  17.503  4.0603 16.403  3.7653 1.100103       5.537461  
1 1 1 -10 38 4  o 6.3057  1.5083 0.3925  0.1626  0.4819  0.2994  0.2863  0.3557  6.7303  2.0445 5.8810  2.2180 0.8492393      3.016531  
1 1 1 -10 38 5  o 12.543  1.8172 1.8364  0.3102  2.3925  0.5630  1.1543  0.6907  15.104  1.8639 9.9829  3.1201 5.120681       3.634408  
1 1 1 -10 38 6  o 12.592  2.1585 1.6640  0.3688  3.3923  1.0624  0.7449  0.5650  16.913  3.2569 8.2697  2.8337 8.643769       4.317087  
1 1 1 -10 38 7  o 9.3012  1.9109 0.9979  0.2615  0.9304  0.4584  1.0876  0.6089  9.0095  2.4707 9.5929  2.9158 -0.5833883     3.821879  
1 1 1 -10 38 8  o 8.8687  2.0466 0.9071  0.2958  0.6218  0.5311  1.2659  0.6677  7.5908  2.7327 10.147  3.0474 -2.555845      4.093239  
1 1 1 -10 38 9  o 13.959  3.2795 3.2403  0.7880  3.7963  1.4808  2.6081  1.6843  15.626  4.4959 12.293  4.7756 3.333373       6.558932  
1 1 1 -10 38 10 o 5.1369  1.3910 0.2266  0.1394  0.2661  0.2328  0.1676  0.3474  5.1313  1.8131 5.1425  2.1101 -0.1119757E-01 2.782065  
1 1 1 -10 38 11 o 9.3608  2.1338 1.1882  0.3286  1.5332  0.6820  0.8674  0.6341  10.573  3.0542 8.1484  2.9808 2.424854       4.267684  
1 1 1 -10 39 1  o 5.7319  1.5542 0.2630  0.1712  0.2236  0.2912  0.3191  0.4152  5.2623  2.0003 6.2015  2.3794 -0.9392366     3.108493  
1 1 1 -10 39 2  o 15.201  3.5554 3.4173  0.8898  3.3353  1.8249  3.4954  1.7364  14.941  5.0928 15.461  4.9626 -0.5200491     7.110877  
1 1 1 -10 39 3  o 10.925  2.1675 1.3597  0.3458  2.0664  0.8427  0.8680  0.5865  13.089  3.2337 8.7612  2.8871 4.328266       4.334996  
1 1 1 -10 39 4  o 8.2803  1.4213 0.7356  0.1737  1.2376  0.3950  0.3415  0.3102  10.652  1.9244 5.9082  2.0923 4.744116       2.842692  
1 1 1 -10 39 5  o 10.849  2.0418 1.3824  0.3060  1.2447  0.5053  1.5940  0.7761  10.388  2.4658 11.310  3.2550 -0.9218321     4.083550  
1 1 1 -10 39 6  o 4.8877  1.3124 0.1980  0.1244  0.2094  0.2278  0.1843  0.2740  4.8414  1.7853 4.9340  1.9241 -0.9254074E-01 2.624754  
1 1 1 -10 39 7  o 15.695  3.5175 4.1659  0.8843  5.5529  1.9646  3.0307  1.6081  17.999  5.1785 13.391  4.7618 4.607215       7.035030  
1 1 1 -10 39 8  o 9.2495  2.1620 1.0896  0.3287  1.1129  0.6197  1.0633  0.7002  9.3757  2.9601 9.1232  3.1519 0.2524920      4.323952  
1 1 1 -10 39 9  o 6.4561  1.6271 0.4610  0.1848  0.4763  0.3148  0.4394  0.4473  6.4468  2.1152 6.4653  2.4729 -0.1851082E-01 3.254106  
1 1 1 -10 39 10 o 7.9052  2.0665 0.7858  0.3067  1.2331  0.7050  0.4414  0.5428  9.2463  3.1655 6.5642  2.6572 2.682113       4.132926  
1 1 1 -10 40 1  o 9.9783  2.4888 0.0000  0.0000  ?       ?       1.1629  0.4956  ?       ?      9.9783  2.4888 ?              ?         
1 1 1 -10 40 2  o 6.9058  1.2798 0.5365  0.1290  0.6557  0.2202  0.3678  0.3115  7.8111  1.4639 6.0005  2.0995 1.810529       2.559512  
1 1 1 -10 40 3  f 6.7399  1.5360 0.3998  0.1333  0.2030  0.1822  0.9364  0.4968  4.5865  1.6056 8.8933  2.6189 -4.306824      3.071970  
1 1 1 -10 40 4  o 4.5336  1.1973 0.1767  0.1033  0.1550  0.2012  0.1996  0.2122  4.3721  1.6623 4.6952  1.7236 -0.3231721     2.394645  
1 1 1 -10 40 5  o 14.516  4.0812 4.8914  1.2562  5.1531  2.7743  4.6748  2.2957  14.310  5.9286 14.721  5.6104 -0.4106741     8.162397  
1 1 1 -10 40 6  o 6.3661  1.5448 0.4410  0.1680  0.4690  0.3129  0.4086  0.3628  6.4797  2.1090 6.2525  2.2579 0.2272449      3.089625  
1 1 1 -10 40 7  o 5.6820  1.3933 0.3256  0.1453  0.4631  0.2484  0.1317  0.3504  6.3744  1.8436 4.9896  2.0894 1.384799       2.786514  
1 1 1 -10 40 8  o 7.7960  1.7784 0.7576  0.2233  0.7787  0.4207  0.7337  0.4758  7.9260  2.4265 7.6659  2.6004 0.2601023      3.556719  
1 1 1 -10 41 1  o 12.210  2.8776 2.2896  0.5822  2.8844  1.2751  1.7898  1.0715  13.485  4.2443 10.936  3.8870 2.548845       5.755265  
1 1 1 -10 41 2  o 6.7808  1.4974 0.4962  0.1423  0.4453  0.2101  0.6032  0.4413  6.3252  1.6456 7.2364  2.5020 -0.9111238     2.994710  
1 1 1 -10 41 3  o 8.0682  1.5189 0.7568  0.1723  0.7252  0.2948  0.8012  0.4144  7.9774  1.8771 8.1591  2.3885 -0.1817255     3.037792  
1 1 1 -10 41 4  o 6.7386  1.6004 0.5203  0.1796  0.4275  0.3339  0.6283  0.3886  6.2156  2.1738 7.2616  2.3494 -1.046058      3.200794  
1 1 1 -10 41 5  o 6.5932  1.4470 0.5013  0.1491  0.5828  0.3128  0.4271  0.2850  7.0443  2.0794 6.1420  2.0127 0.9023762      2.893917  
1 1 1 -10 41 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -10 41 7  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -10 42 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -10 42 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -10 42 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -10 42 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -9  0  1  o 101.653 3.0571 104.025 4.3776  103.476 8.7681  104.572 8.7421  101.381 4.3415 101.925 4.3051 0.000000       0.000000  
1 1 1 -9  0  2  o 229.105 2.9295 526.248 9.4644  532.419 18.317  519.651 19.582  230.516 3.9758 227.694 4.3036 -0.000000      0.000000  
1 1 1 -9  0  3  o 73.572  2.9860 54.263  2.9183  57.135  7.3247  52.361  4.8511  75.047  4.9234 72.097  3.3802 0.000000       0.000000  
1 1 1 -9  0  4  f 47.424  3.8627 24.236  2.2831  18.496  5.2354  28.675  4.0487  41.740  6.6964 53.108  3.8524 -0.000000      0.000000  
1 1 1 -9  0  5  o 184.624 3.0579 342.694 7.8857  332.273 17.065  351.646 14.660  181.954 4.6964 187.293 3.9174 0.000000       0.000000  
1 1 1 -9  0  6  o 57.034  4.5962 32.222  3.0247  29.200  4.4077  38.832  9.6399  53.519  4.1677 60.550  8.1934 -0.000000      0.000000  
1 1 1 -9  0  7  o 97.308  6.1062 98.509  6.0640  99.850  8.4908  95.160  21.216  99.573  4.2807 95.043  11.438 -0.000000      0.000000  
1 1 1 -9  0  8  o 5.7749  2.3325 0.1782  0.3565  0.7208  0.5590  -0.7768 0.9837  6.9794  3.4141 4.5705  3.1790 0.000000       0.000000  
1 1 1 -9  0  9  o 41.146  1.9540 17.188  1.1218  17.420  2.1440  16.932  2.3531  41.475  2.6059 40.817  2.9123 0.000000       0.000000  
1 1 1 -9  0  10 o 96.199  4.2160 94.105  5.6294  96.019  12.360  92.504  10.338  96.963  6.4310 95.435  5.4535 0.000000       0.000000  
1 1 1 -9  0  11 o 133.088 3.6320 178.827 6.8125  180.703 13.811  177.000 13.445  133.769 5.1790 132.406 5.0934 -0.000000      0.000000  
1 1 1 -9  0  12 o 38.386  1.9942 15.018  1.0639  14.785  2.2613  15.225  2.0091  38.052  3.0081 38.719  2.6188 0.000000       0.000000  
1 1 1 -9  0  13 o 105.886 4.0548 113.932 6.0251  108.334 11.556  120.031 12.589  103.181 5.6350 108.591 5.8319 -0.000000      0.000000  
1 1 1 -9  0  14 o 6.9628  2.4867 0.2265  0.4335  -1.2271 0.9986  1.3416  0.7660  4.1453  2.9602 9.7803  3.9965 -0.000000      0.000000  
1 1 1 -9  0  15 o 138.738 3.7437 195.176 7.1968  193.096 16.037  196.869 13.056  137.873 5.8384 139.604 4.6876 -0.000000      0.000000  
1 1 1 -9  0  16 o 91.290  3.7182 85.120  4.3071  85.533  6.8827  84.430  11.509  92.024  3.7532 90.556  6.4198 -0.000000      0.000000  
1 1 1 -9  0  17 o 42.612  2.3075 18.432  1.3239  17.814  2.2691  19.298  3.1784  41.881  2.7327 43.343  3.7190 -0.000000      0.000000  
1 1 1 -9  0  18 o 19.197  3.0694 4.2422  0.7254  3.8410  1.4388  4.6501  1.4629  17.965  4.6422 20.428  4.0168 0.000000       0.000000  
1 1 1 -9  0  19 o 9.5736  2.5885 1.0224  0.2453  0.7830  0.3229  1.7793  1.0208  7.9827  2.3315 11.165  4.6223 -0.000000      0.000000  
1 1 1 -9  0  20 o 31.897  1.9081 10.429  0.8206  14.742  1.8531  7.0005  1.4728  37.982  2.4606 25.813  2.9169 -0.000000      0.000000  
1 1 1 -9  0  21 o 5.0342  2.8579 0.3482  0.4398  0.3482  0.4398  0.3482  0.4398  5.0342  2.8579 5.0342  2.8579 -0.000000      0.000000  
1 1 1 -9  0  22 o 43.082  2.2134 19.009  1.8965  19.009  1.8965  19.009  1.8965  43.082  2.2134 43.082  2.2134 0.000000       0.000000  
1 1 1 -9  0  23 o 43.310  3.0505 19.892  2.6160  19.892  2.6160  19.892  2.6160  43.310  3.0505 43.310  3.0505 0.000000       0.000000  
1 1 1 -9  0  24 o 15.009  3.3930 2.7261  0.8868  2.7261  0.8868  2.7261  0.8868  15.009  3.3930 15.009  3.3930 0.000000       0.000000  
1 1 1 -9  0  25 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -9  1  1  o 157.915 2.7022 249.852 6.0344  252.318 12.166  247.424 11.973  158.687 3.8333 157.143 3.8097 1.544571       5.404462  
1 1 1 -9  1  2  o 207.743 2.6344 431.267 7.4123  438.992 17.946  425.831 12.628  209.260 4.2880 206.226 3.0617 3.034958       5.268833  
1 1 1 -9  1  3  o 40.712  3.8080 16.740  2.0977  16.042  4.9862  17.248  3.6210  39.947  6.2409 41.477  4.3651 -1.529785      7.615978  
1 1 1 -9  1  4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -9  1  5  o 199.445 2.2841 398.766 6.4170  391.071 13.436  405.802 12.284  197.585 3.4001 201.305 3.0510 -3.720718      4.568265  
1 1 1 -9  1  6  o 67.126  2.1802 45.262  1.9154  45.724  3.1352  44.535  4.9228  67.590  2.3193 66.661  3.6924 0.9293289      4.360411  
1 1 1 -9  1  7  o 92.234  2.9568 85.096  3.8420  89.900  8.2093  80.871  7.2220  94.663  4.3361 89.804  4.0210 4.859451       5.913532  
1 1 1 -9  1  8  o 83.879  1.9856 70.490  2.3546  70.374  4.6374  70.611  4.7834  83.811  2.7666 83.947  2.8490 -0.1362839     3.971278  
1 1 1 -9  1  9  o 167.983 2.5667 283.358 6.0617  280.714 12.890  285.706 11.443  167.204 3.8544 168.762 3.3904 -1.557953      5.133365  
1 1 1 -9  1  10 o 59.751  1.9151 35.563  1.5650  37.448  3.7378  34.205  2.6922  61.080  3.0597 58.423  2.3041 2.656776       3.830239  
1 1 1 -9  1  11 o 108.604 2.3852 117.947 3.4971  115.430 5.9116  121.592 8.5622  107.275 2.7554 109.934 3.8943 -2.658943      4.770469  
1 1 1 -9  1  12 o 93.296  2.0012 87.405  2.6313  87.948  5.5378  86.914  5.0136  93.553  2.9597 93.040  2.6943 0.5129623      4.002383  
1 1 1 -9  1  13 o 23.634  1.4614 5.5980  0.4879  5.2131  0.9570  5.9983  0.9955  22.804  2.0983 24.463  2.0346 -1.659079      2.922719  
1 1 1 -9  1  14 o 114.920 2.0531 132.916 3.2477  130.684 7.4546  134.640 5.7548  113.994 3.2697 115.845 2.4838 -1.850784      4.106154  
1 1 1 -9  1  15 o 186.319 3.3079 351.793 8.6215  351.294 15.892  352.386 18.845  186.385 4.2633 186.253 5.0589 0.1319580      6.615765  
1 1 1 -9  1  16 o 55.020  1.5495 30.265  1.1549  31.039  2.8008  29.723  1.9653  55.585  2.5194 54.454  1.8045 1.130680       3.098954  
1 1 1 -9  1  17 o 44.558  1.3619 19.980  0.8541  21.862  1.6887  18.054  1.7283  46.697  1.8081 42.420  2.0372 4.276634       2.723836  
1 1 1 -9  1  18 o 61.530  1.5683 38.145  1.3627  35.741  2.7223  40.554  2.7285  59.575  2.2848 63.485  2.1489 -3.909580      3.136564  
1 1 1 -9  1  19 o 34.033  1.3469 11.673  0.6478  11.887  1.2769  11.454  1.3149  34.355  1.8583 33.711  1.9502 0.6437683      2.693838  
1 1 1 -9  1  20 o 15.047  1.1541 2.2759  0.2427  2.3644  0.5387  2.2033  0.4417  15.302  1.7602 14.792  1.4930 0.5105753      2.308133  
1 1 1 -9  1  21 o 25.550  1.3187 6.5627  0.4715  7.6431  1.0617  5.6995  0.8483  27.405  1.9371 23.696  1.7900 3.709555       2.637491  
1 1 1 -9  1  22 o 37.518  1.6434 14.591  0.8715  14.054  1.7411  15.130  1.7450  36.803  2.3655 38.233  2.2820 -1.430634      3.286805  
1 1 1 -9  1  23 o 18.899  1.7093 3.7812  0.4413  3.7792  1.0335  3.7827  0.7700  18.736  2.7580 19.062  2.0199 -0.3253460     3.418523  
1 1 1 -9  1  24 o 18.233  1.4133 3.5477  0.3540  3.4462  0.8083  3.6268  0.6298  17.844  2.2649 18.622  1.6910 -0.7777252     2.826513  
1 1 1 -9  1  25 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -9  2  1  o 193.642 2.2390 374.609 6.0534  384.845 13.453  366.236 11.005  196.018 3.4316 191.266 2.8770 4.752502       4.478046  
1 1 1 -9  2  2  o 147.627 2.6757 218.593 5.3085  217.088 12.975  219.635 8.9844  147.145 4.4088 148.109 3.0331 -0.9632111     5.351369  
1 1 1 -9  2  3  o 169.919 3.0085 287.198 6.4153  297.452 18.015  281.527 9.9634  172.151 5.2323 167.688 2.9708 4.462692       6.016906  
1 1 1 -9  2  4  o 115.694 3.4467 134.254 5.6303  135.219 11.668  133.354 10.880  116.084 5.0259 115.304 4.7180 0.7799377      6.893414  
1 1 1 -9  2  5  o 74.052  1.8702 55.017  1.9382  53.383  4.1841  56.428  3.6109  73.018  2.8652 75.086  2.4045 -2.067795      3.740439  
1 1 1 -9  2  6  o 184.354 3.1665 340.856 7.6160  341.428 19.800  340.498 12.377  184.350 5.3702 184.359 3.3567 -0.8972168E-02 6.332950  
1 1 1 -9  2  7  o 28.130  1.6481 7.9466  0.6403  7.7108  1.4494  8.1332  1.1469  27.752  2.6114 28.509  2.0115 -0.7569180     3.296296  
1 1 1 -9  2  8  o 115.228 1.6609 132.892 2.6846  133.791 5.8096  132.120 4.9907  115.579 2.5133 114.877 2.1722 0.7016678      3.321886  
1 1 1 -9  2  9  o 137.061 2.3164 188.429 4.4899  186.002 8.9633  190.865 8.9962  136.175 3.2911 137.947 3.2607 -1.772247      4.632884  
1 1 1 -9  2  10 o 98.288  2.2158 96.971  3.0758  97.704  6.3557  96.283  5.9603  98.637  3.2217 97.940  3.0428 0.6976929      4.431527  
1 1 1 -9  2  11 o 72.000  1.9357 51.914  1.9516  50.982  3.5901  53.023  4.2759  71.311  2.5172 72.690  2.9412 -1.379425      3.871314  
1 1 1 -9  2  12 o 43.334  1.3775 18.812  0.8412  18.695  1.6008  18.943  1.7726  43.196  1.8529 43.473  2.0388 -0.2769852     2.754972  
1 1 1 -9  2  13 o 50.712  1.5609 25.560  1.0846  24.268  1.8661  27.353  2.5897  49.214  1.8959 52.211  2.4800 -2.996964      3.121722  
1 1 1 -9  2  14 o 92.397  2.3529 85.840  3.0724  84.386  5.9898  87.371  6.3081  91.603  3.2694 93.190  3.3845 -1.586998      4.705758  
1 1 1 -9  2  15 o 52.559  1.5592 27.742  1.1265  27.454  2.6016  27.961  1.9868  52.297  2.4874 52.821  1.8807 -0.5243797     3.118323  
1 1 1 -9  2  16 o 72.424  1.8675 52.616  1.8588  51.978  3.2554  53.466  4.3326  71.962  2.2619 72.886  2.9722 -0.9240570     3.734943  
1 1 1 -9  2  17 o 28.744  1.4335 8.3399  0.5748  8.8890  1.0764  7.7105  1.2335  29.776  1.8075 27.713  2.2255 2.062635       2.867024  
1 1 1 -9  2  18 f 87.681  2.8408 78.907  3.4943  84.697  6.7182  72.632  7.2816  91.197  3.6833 84.164  4.3258 7.032806       5.681510  
1 1 1 -9  2  19 o 42.724  1.7406 18.449  1.0455  19.012  2.2502  17.961  1.9529  43.301  2.5984 42.146  2.3168 1.154476       3.481276  
1 1 1 -9  2  20 o 28.008  1.1054 7.9095  0.4328  7.9505  0.7978  7.8609  0.9462  28.107  1.4192 27.910  1.6951 0.1968403      2.210753  
1 1 1 -9  2  21 o 8.4079  1.6597 0.7323  0.2106  1.0187  0.4457  0.4758  0.3991  9.7804  2.3121 7.0353  2.3818 2.745082       3.319466  
1 1 1 -9  2  22 f 40.663  1.7908 17.273  1.0248  14.989  2.0044  19.663  2.0967  37.829  2.6494 43.497  2.4102 -5.668259      3.581625  
1 1 1 -9  2  23 o 37.625  2.4794 15.932  1.3180  15.017  2.6064  16.868  2.6665  36.449  3.5754 38.801  3.4360 -2.352119      4.958766  
1 1 1 -9  2  24 o 13.398  2.2348 1.8155  0.3216  3.2284  1.2557  1.3291  0.4323  15.779  3.9776 11.017  2.0387 4.761198       4.469630  
1 1 1 -9  2  25 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -9  3  1  o 160.051 1.9763 256.387 4.4725  261.840 9.0737  251.086 8.8199  161.729 2.8052 158.374 2.7845 3.354843       3.952581  
1 1 1 -9  3  2  o 129.025 2.0891 165.723 3.7806  179.605 8.3439  154.223 6.9127  133.929 3.1151 124.121 2.7847 9.807648       4.178277  
1 1 1 -9  3  3  o 114.708 2.4639 131.687 3.9803  133.810 8.4475  129.795 7.5267  115.572 3.6546 113.844 3.3057 1.728378       4.927886  
1 1 1 -9  3  4  o 141.178 2.3087 199.723 4.5867  201.707 8.7051  197.514 9.6948  141.931 3.0666 140.424 3.4520 1.507401       4.617421  
1 1 1 -9  3  5  o 285.553 2.9994 818.924 11.644  810.040 27.671  825.378 20.104  284.087 4.8702 287.020 3.5022 -2.932556      5.998734  
1 1 1 -9  3  6  o 70.795  2.4461 50.218  2.4460  54.039  4.9815  46.532  4.8057  73.444  3.3914 68.147  3.5260 5.296745       4.892246  
1 1 1 -9  3  7  o 217.298 2.9350 473.050 8.6606  477.643 20.781  469.767 14.849  218.091 4.7642 216.505 3.4293 1.586258       5.870046  
1 1 1 -9  3  8  o 84.926  2.8253 71.724  3.0820  75.142  8.3560  69.727  4.8830  86.437  4.8336 83.415  2.9269 3.022156       5.650694  
1 1 1 -9  3  9  o 88.154  2.8446 77.403  3.2279  80.825  8.7085  75.387  5.1291  89.593  4.8600 86.715  2.9575 2.878807       5.689124  
1 1 1 -9  3  10 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -9  3  11 o 53.391  1.6641 28.980  1.2315  34.197  2.3925  23.447  2.5376  58.428  2.0474 48.355  2.6239 10.07318       3.328166  
1 1 1 -9  3  12 o 119.017 3.1236 143.179 5.2560  138.084 10.371  148.414 10.657  116.865 4.4370 121.169 4.3977 -4.303902      6.247139  
1 1 1 -9  3  13 o 46.526  1.1775 21.676  0.7738  21.547  1.5002  21.813  1.5980  46.385  1.6171 46.667  1.7121 -0.2812119     2.355089  
1 1 1 -9  3  14 o 90.102  2.4236 81.690  3.0882  82.469  6.1801  80.912  6.1726  90.534  3.4131 89.670  3.4418 0.8636932      4.847252  
1 1 1 -9  3  15 o 51.460  1.7563 26.580  1.2777  26.660  2.5958  26.503  2.5164  51.533  2.5186 51.387  2.4484 0.1461411      3.512587  
1 1 1 -9  3  16 o 92.422  2.1768 85.891  2.8415  91.494  5.9097  80.702  5.4731  95.316  3.1000 89.527  3.0567 5.788864       4.353564  
1 1 1 -9  3  17 o 27.789  1.4804 7.7447  0.5814  8.0940  1.1948  7.4135  1.1325  28.399  2.1037 27.180  2.0834 1.219158       2.960764  
1 1 1 -9  3  18 o 36.417  1.2900 13.357  0.6535  13.661  1.1929  12.988  1.4452  36.895  1.6166 35.939  2.0106 0.9561272      2.579915  
1 1 1 -9  3  19 o 23.771  1.4862 5.8116  0.4820  4.9007  1.0661  6.5631  0.8796  22.003  2.4227 25.539  1.7221 -3.536427      2.972409  
1 1 1 -9  3  20 o 21.658  1.1907 4.7412  0.3619  3.9280  0.6992  5.6138  0.7503  19.719  1.7728 23.597  1.5899 -3.877968      2.381332  
1 1 1 -9  3  21 o 6.8783  1.5393 0.4760  0.1676  0.4380  0.3664  0.5081  0.3090  6.7543  2.2820 7.0023  2.0666 -0.2479711     3.078695  
1 1 1 -9  3  22 o 26.189  1.6064 7.0555  0.5806  6.7486  1.0186  7.4624  1.3505  25.635  1.9866 26.742  2.5249 -1.106953      3.212789  
1 1 1 -9  3  23 o 7.6901  1.8202 0.5881  0.2228  0.8063  0.5645  0.4458  0.3680  8.6791  2.8325 6.7012  2.2869 1.977905       3.640484  
1 1 1 -9  3  24 o 8.2169  1.8412 0.7111  0.2321  1.1266  0.5953  0.4456  0.3804  9.8097  2.8599 6.6240  2.3199 3.185646       3.682468  
1 1 1 -9  3  25 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -9  4  1  o 209.598 2.1786 439.729 6.4548  431.534 12.630  448.295 13.202  207.604 3.0418 211.591 3.1196 -3.986542      4.357160  
1 1 1 -9  4  2  o 109.601 2.0177 120.213 3.1265  116.930 6.1344  123.625 6.3763  108.076 2.8380 111.125 2.8690 -3.049568      4.035486  
1 1 1 -9  4  3  o 85.807  1.9736 72.952  2.3660  82.497  5.3602  65.410  4.2356  90.774  2.9525 80.839  2.6198 9.935219       3.947199  
1 1 1 -9  4  4  o 113.625 4.9878 131.117 7.5212  135.555 12.638  124.595 18.576  116.182 5.4390 111.067 8.3625 5.114655       9.975686  
1 1 1 -9  4  5  o 180.911 2.9897 328.719 7.4702  332.218 13.327  324.255 16.999  182.073 3.6597 179.748 4.7285 2.324417       5.979328  
1 1 1 -9  4  6  o 173.733 2.3274 302.177 5.7027  306.382 11.967  298.349 10.894  174.875 3.4215 172.591 3.1561 2.283661       4.654863  
1 1 1 -9  4  7  o 151.496 2.3089 230.010 4.9419  230.228 9.6385  229.779 10.142  151.578 3.1794 151.413 3.3491 0.1647644      4.617874  
1 1 1 -9  4  8  o 183.037 2.8857 337.321 6.9689  332.009 17.632  340.792 11.523  181.689 4.8523 184.386 3.1248 -2.696686      5.771420  
1 1 1 -9  4  9  o 58.004  2.3636 33.287  1.6973  35.385  4.9079  32.178  2.5945  59.328  4.1363 56.680  2.2887 2.648598       4.727248  
1 1 1 -9  4  10 o 49.604  2.0287 24.482  1.4064  22.408  2.5282  27.084  3.1696  47.266  2.6744 51.941  3.0512 -4.675087      4.057381  
1 1 1 -9  4  11 o 92.808  3.0561 86.904  3.9609  85.728  8.6757  87.892  7.2884  92.163  4.7067 93.454  3.8995 -1.290932      6.112218  
1 1 1 -9  4  12 o 53.625  2.0894 28.928  1.5522  28.632  3.5025  29.164  2.7875  53.348  3.2827 53.903  2.5856 -0.5545464     4.178713  
1 1 1 -9  4  13 f 105.926 2.2928 112.653 3.3938  115.272 7.5049  110.490 6.1953  106.996 3.5071 104.857 2.9541 2.138420       4.585505  
1 1 1 -9  4  14 o 43.668  1.4167 19.130  0.8715  18.709  1.8221  19.516  1.6705  43.203  2.1088 44.134  1.8925 -0.9314690     2.833451  
1 1 1 -9  4  15 o 52.245  1.3065 27.344  0.9483  27.426  2.1302  27.279  1.7090  52.304  2.0364 52.186  1.6374 0.1176414      2.613036  
1 1 1 -9  4  16 o 52.018  1.5727 27.169  1.1563  27.981  2.2995  26.348  2.3259  52.804  2.1774 51.232  2.2700 1.571568       3.145476  
1 1 1 -9  4  17 o 40.797  1.2372 16.651  0.7063  16.263  1.2934  17.116  1.5558  40.284  1.6054 41.310  1.8831 -1.025921      2.474501  
1 1 1 -9  4  18 f 35.892  1.1626 12.904  0.5887  13.615  1.2421  12.264  1.1192  36.827  1.6864 34.958  1.6008 1.868649       2.325198  
1 1 1 -9  4  19 o 14.126  1.6937 2.0344  0.3222  1.2922  0.5746  2.9813  0.7333  11.068  2.6311 17.184  2.1336 -6.115956      3.387438  
1 1 1 -9  4  20 o 36.826  1.5743 13.638  0.8102  15.546  1.8351  12.130  1.4506  39.075  2.3483 34.578  2.0975 4.496773       3.148656  
1 1 1 -9  4  21 o 10.006  1.5121 1.0373  0.2026  1.2575  0.4860  0.8799  0.3474  10.884  2.3035 9.1289  1.9594 1.754977       3.024115  
1 1 1 -9  4  22 o 41.332  2.1749 18.165  1.2617  21.695  2.6693  15.002  2.3926  45.234  2.9505 37.430  3.1960 7.803761       4.349756  
1 1 1 -9  4  23 o 28.299  1.5526 8.3811  0.6136  8.8992  1.3717  7.9616  1.1103  28.974  2.3671 27.624  2.0097 1.349297       3.105198  
1 1 1 -9  4  24 o 20.134  1.6107 4.4341  0.4311  4.2834  1.0533  4.5386  0.7298  19.508  2.6995 20.759  1.7578 -1.250360      3.221420  
1 1 1 -9  4  25 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -9  5  1  o 166.070 2.1003 276.115 4.9326  277.678 9.9037  274.565 9.8270  166.537 2.9734 165.602 2.9671 0.9355164      4.200548  
1 1 1 -9  5  2  o 219.324 2.2290 481.673 6.9015  481.562 13.347  481.793 14.291  219.308 3.0429 219.341 3.2578 -0.3263855E-01 4.457906  
1 1 1 -9  5  3  o 64.495  2.2141 41.441  1.9784  43.444  4.5463  39.899  3.5027  65.857  3.4516 63.132  2.7741 2.725613       4.428211  
1 1 1 -9  5  4  o 114.337 2.1252 130.667 3.3975  133.641 7.4951  128.202 6.2146  115.511 3.2443 113.162 2.7459 2.349632       4.250345  
1 1 1 -9  5  5  o 31.624  1.5615 10.015  0.6976  9.7305  1.4155  10.291  1.3756  31.181  2.2698 32.067  2.1449 -0.8860798     3.122912  
1 1 1 -9  5  6  o 168.103 2.7548 282.996 6.3522  281.310 11.101  285.251 14.849  167.575 3.3123 168.631 4.4028 -1.055695      5.509607  
1 1 1 -9  5  7  o 158.763 2.1115 252.476 4.7222  254.148 9.9741  250.972 8.9681  159.246 3.1317 158.279 2.8330 0.9669647      4.222945  
1 1 1 -9  5  8  o 18.670  1.4400 3.2818  0.3589  2.0810  0.5768  5.2592  0.9499  14.419  2.0003 22.921  2.0721 -8.502158      2.880033  
1 1 1 -9  5  9  o 97.270  4.9590 94.498  3.2725  98.779  18.994  93.607  3.9538  97.857  9.7049 96.683  2.0447 1.174431       9.917979  
1 1 1 -9  5  10 o 73.597  2.1849 54.325  2.2717  52.120  4.3878  56.692  4.7103  72.054  3.0448 75.140  3.1344 -3.085159      4.369769  
1 1 1 -9  5  11 o 38.633  1.6876 15.085  0.8840  14.212  2.0786  15.731  1.5383  37.636  2.7614 39.629  1.9409 -1.993790      3.375252  
1 1 1 -9  5  12 o 125.258 3.4209 156.313 5.5787  170.475 14.930  147.864 8.9068  129.372 5.7702 121.144 3.6761 8.227455       6.841734  
1 1 1 -9  5  13 o 83.788  2.6295 71.572  2.8671  67.178  7.3186  74.403  4.7137  81.500  4.4900 86.075  2.7381 -4.575027      5.259004  
1 1 1 -9  5  14 o 62.319  1.9735 39.158  1.6968  37.750  3.8423  40.271  3.0386  61.277  3.1352 63.360  2.3979 -2.083485      3.947089  
1 1 1 -9  5  15 o 91.628  2.0811 84.354  2.6384  84.719  6.0060  84.069  4.7055  91.748  3.2731 91.507  2.5711 0.2405624      4.162168  
1 1 1 -9  5  16 o 99.989  2.4255 100.231 3.3939  108.651 7.5721  93.392  6.1506  103.712 3.6506 96.267  3.1946 7.444984       4.850965  
1 1 1 -9  5  17 o 49.300  1.3497 24.378  0.9360  24.268  1.7646  24.502  1.9935  49.191  1.7936 49.408  2.0174 -0.2174416     2.699425  
1 1 1 -9  5  18 o 69.669  1.8621 48.737  1.8092  51.838  4.0767  46.262  3.2527  71.594  2.8471 67.743  2.4007 3.850456       3.724149  
1 1 1 -9  5  19 o 41.663  1.5279 17.592  0.8924  20.836  1.8324  14.511  1.7397  45.447  2.0159 37.879  2.2964 7.569004       3.055737  
1 1 1 -9  5  20 o 20.674  1.3072 3.8344  0.3370  6.4110  1.0705  2.6508  0.4917  25.129  2.1301 16.219  1.5160 8.910204       2.614479  
1 1 1 -9  5  21 o 35.976  1.4429 13.035  0.7136  14.304  1.6982  12.116  1.2308  37.389  2.2709 34.562  1.7805 2.827240       2.885731  
1 1 1 -9  5  22 o 28.898  1.8859 8.4368  0.6690  9.9785  2.0061  7.6654  1.0038  30.435  3.2957 27.361  1.8344 3.074415       3.771788  
1 1 1 -9  5  23 o 34.290  2.0444 12.840  0.9914  12.939  1.9914  12.742  1.9743  34.420  2.8927 34.159  2.8898 0.2608871      4.088884  
1 1 1 -9  5  24 o 9.7710  1.6597 0.9829  0.2027  1.5811  0.6184  0.6913  0.3015  11.637  2.7059 7.9055  1.9227 3.731046       3.319465  
1 1 1 -9  5  25 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -9  6  1  o 286.626 2.5195 822.883 10.203  819.549 19.879  826.398 20.961  286.042 3.4749 287.210 3.6491 -1.168304      5.038935  
1 1 1 -9  6  2  f 92.537  2.0249 85.738  2.6416  85.508  5.5310  85.949  5.0567  92.413  2.9926 92.661  2.7286 -0.2473526     4.049771  
1 1 1 -9  6  3  o 55.001  2.2370 30.348  1.7267  31.056  3.2506  29.545  3.6834  55.693  2.9183 54.309  3.3911 1.383785       4.473924  
1 1 1 -9  6  4  f 117.168 2.3126 137.677 3.8123  134.708 8.0373  140.355 7.2521  115.953 3.4658 118.383 3.0630 -2.429932      4.625298  
1 1 1 -9  6  5  o 70.882  1.5328 50.311  1.5345  51.452  3.0069  49.123  3.1337  71.705  2.0967 70.059  2.2365 1.645226       3.065647  
1 1 1 -9  6  6  o 252.534 2.3763 639.083 8.4845  648.809 16.858  629.227 17.081  254.476 3.3124 250.592 3.4081 3.883591       4.752583  
1 1 1 -9  6  7  o 142.178 2.0445 202.541 4.1084  191.709 8.0982  213.695 8.3389  138.316 2.9274 146.040 2.8550 -7.723480      4.089099  
1 1 1 -9  6  8  o 28.115  1.3571 7.9086  0.5393  8.0865  1.1064  7.7395  1.0521  28.423  1.9464 27.807  1.8917 0.6156845      2.714223  
1 1 1 -9  6  9  o 56.139  1.8057 31.351  1.3997  29.747  2.4486  33.491  3.2676  54.491  2.2468 57.787  2.8273 -3.296310      3.611359  
1 1 1 -9  6  10 o 143.298 2.3243 206.410 4.6525  204.581 10.199  207.945 8.5553  142.656 3.5746 143.940 2.9718 -1.284866      4.648595  
1 1 1 -9  6  11 o 51.565  1.8116 26.687  1.3189  28.875  2.6754  24.558  2.6014  53.655  2.4932 49.474  2.6290 4.181297       3.623211  
1 1 1 -9  6  12 o 50.005  1.5227 24.789  1.0593  27.808  2.4398  22.473  1.8722  52.656  2.3167 47.354  1.9768 5.301361       3.045463  
1 1 1 -9  6  13 o 74.463  2.3203 55.477  2.2558  57.122  5.9062  54.461  3.6497  75.255  3.9241 73.671  2.4770 1.583908       4.640533  
1 1 1 -9  6  14 o 108.341 2.5599 117.867 3.8403  115.043 6.8185  121.509 8.7923  106.950 3.1877 109.732 4.0062 -2.782379      5.119711  
1 1 1 -9  6  15 o 69.800  1.8796 49.063  1.8331  50.527  3.4015  47.352  3.9758  70.960  2.3967 68.640  2.8961 2.320160       3.759261  
1 1 1 -9  6  16 o 57.668  2.0648 33.504  1.6104  33.316  3.8794  33.638  2.7534  57.465  3.3755 57.871  2.3789 -0.4057579     4.129511  
1 1 1 -9  6  17 o 66.209  2.0270 44.028  1.8812  46.294  4.1351  42.137  3.4515  67.730  3.0526 64.687  2.6678 3.043053       4.054093  
1 1 1 -9  6  18 o 48.563  1.2189 23.656  0.8326  24.144  1.7832  23.229  1.5618  49.021  1.8188 48.106  1.6233 0.9151001      2.437858  
1 1 1 -9  6  19 o 26.992  1.5447 7.4365  0.5442  7.0360  1.3847  7.6957  0.8964  26.323  2.6302 27.660  1.6204 -1.337046      3.089343  
1 1 1 -9  6  20 o 35.773  1.4415 12.610  0.7047  10.558  1.1793  15.657  1.7514  32.310  1.8249 39.236  2.2319 -6.926041      2.882999  
1 1 1 -9  6  21 f 17.611  1.5570 2.8730  0.3347  4.2628  1.0787  2.2478  0.4853  20.319  2.6544 14.902  1.6283 5.417462       3.114031  
1 1 1 -9  6  22 o 40.868  2.1354 17.732  1.2183  18.925  2.7298  16.771  2.2004  41.890  3.2583 39.845  2.7611 2.044334       4.270848  
1 1 1 -9  6  23 o 6.8621  1.6205 0.3931  0.1942  0.8753  0.4727  0.0568  0.3296  8.9079  2.5329 4.8163  2.0221 4.091583       3.241062  
1 1 1 -9  6  24 o 30.295  2.3632 11.086  0.9842  11.255  2.2499  10.955  1.7494  29.760  3.7801 30.830  2.8372 -1.070744      4.726386  
1 1 1 -9  6  25 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -9  7  1  o 57.538  2.2034 33.025  1.7810  31.293  3.2919  35.065  3.8805  55.905  2.9442 59.170  3.2791 -3.264381      4.406876  
1 1 1 -9  7  2  o 111.202 2.2799 123.693 3.5678  121.199 6.7067  126.528 7.6229  110.015 3.0481 112.389 3.3913 -2.374199      4.559829  
1 1 1 -9  7  3  f 93.605  1.5353 87.165  1.9759  91.454  4.6476  83.992  3.4373  95.587  2.4311 91.622  1.8758 3.965439       3.070623  
1 1 1 -9  7  4  o 299.351 2.2700 901.821 9.3212  928.174 16.488  867.546 21.445  304.478 2.7076 294.224 3.6443 10.25403       4.539997  
1 1 1 -9  7  5  o 83.077  1.9904 69.193  2.3296  67.254  4.8548  70.981  4.4787  81.952  2.9620 84.203  2.6595 -2.251358      3.980731  
1 1 1 -9  7  6  o 64.439  1.9551 41.776  1.6855  40.591  4.1293  42.593  2.8481  63.645  3.2440 65.233  2.1830 -1.588020      3.910140  
1 1 1 -9  7  7  f 114.082 1.6662 130.434 2.6833  126.801 5.5000  133.894 5.2394  112.524 2.4439 115.640 2.2654 -3.116226      3.332382  
1 1 1 -9  7  8  o 68.700  2.4550 47.248  2.3140  48.113  5.4230  46.604  4.0364  69.215  3.9175 68.184  2.9599 1.031471       4.909979  
1 1 1 -9  7  9  o 27.230  1.4419 7.4222  0.5548  7.2197  1.0772  7.6374  1.1440  26.848  2.0061 27.612  2.0716 -0.7643166     2.883720  
1 1 1 -9  7  10 o 116.981 2.1720 136.489 3.4736  143.226 8.2955  131.637 5.9759  119.386 3.4742 114.576 2.6078 4.810463       4.344093  
1 1 1 -9  7  11 o 80.451  2.2194 64.917  2.5065  63.079  4.6450  67.071  5.4443  79.243  2.9309 81.658  3.3336 -2.415092      4.438782  
1 1 1 -9  7  12 o 11.784  1.8909 1.4117  0.2944  1.6607  0.7509  1.2512  0.4842  12.604  3.0148 10.965  2.2832 1.638845       3.781805  
1 1 1 -9  7  13 o 155.961 2.2638 244.174 4.9680  252.212 10.647  237.143 9.3139  158.318 3.3626 153.605 3.0318 4.712952       4.527568  
1 1 1 -9  7  14 o 71.458  1.8744 51.171  1.8230  50.615  3.1347  51.943  4.3568  71.041  2.2063 71.875  3.0308 -0.8338623     3.748756  
1 1 1 -9  7  15 o 134.437 3.9984 182.243 6.9682  193.246 18.612  175.659 11.139  137.065 6.7894 131.808 4.2253 5.257477       7.996767  
1 1 1 -9  7  16 o 18.193  1.8315 3.2643  0.4629  2.5417  0.8132  4.2190  1.0744  15.901  2.5571 20.484  2.6226 -4.582997      3.662908  
1 1 1 -9  7  17 o 82.493  2.3927 67.789  2.6751  75.560  6.6360  62.541  4.4817  86.244  3.8473 78.742  2.8458 7.501770       4.785410  
1 1 1 -9  7  18 o 85.512  2.3676 73.638  2.7253  78.491  6.7757  70.373  4.5590  87.606  3.8671 83.417  2.7327 4.189461       4.735200  
1 1 1 -9  7  19 o 52.464  1.6960 27.381  1.2347  33.050  2.9019  23.182  2.1491  57.060  2.5428 47.868  2.2448 9.192741       3.391902  
1 1 1 -9  7  20 o 10.624  1.7407 1.1339  0.2300  1.4160  0.6823  0.9905  0.3469  11.509  2.9506 9.7392  1.8479 1.770151       3.481486  
1 1 1 -9  7  21 o 11.925  2.0449 1.3264  0.2728  2.1820  1.0096  1.0097  0.3737  14.065  3.5791 9.7852  1.9789 4.279639       4.089727  
1 1 1 -9  7  22 o 16.535  1.4834 2.7081  0.3335  3.8206  0.8476  1.9864  0.5499  19.186  2.2090 13.884  1.9804 5.301757       2.966778  
1 1 1 -9  7  23 o 21.967  1.8171 4.9889  0.4743  5.8120  1.4761  4.5992  0.6989  22.809  3.2358 21.125  1.6543 1.684158       3.634119  
1 1 1 -9  7  24 o 7.8570  1.8207 0.6905  0.2284  0.7771  0.5375  0.6265  0.3971  8.2397  2.7639 7.4743  2.3708 0.7653584      3.641348  
1 1 1 -9  7  25 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -9  8  1  o 211.491 2.2008 447.983 6.5821  453.541 13.170  442.429 13.158  212.805 3.0944 210.178 3.1303 2.626648       4.401609  
1 1 1 -9  8  2  o 117.350 2.2645 138.117 3.7455  142.123 7.2309  133.813 7.7707  119.128 3.0349 115.573 3.3618 3.554581       4.529094  
1 1 1 -9  8  3  o 124.601 2.4923 154.956 4.2061  159.183 10.212  151.997 7.1516  126.000 4.0526 123.203 2.9024 2.797096       4.984694  
1 1 1 -9  8  4  o 219.454 2.1520 482.763 6.6356  489.358 12.512  475.316 14.128  221.074 2.8298 217.835 3.2429 3.238098       4.304005  
1 1 1 -9  8  5  o 82.850  2.2110 68.114  2.4231  71.828  6.2391  65.756  3.9617  84.652  3.6851 81.048  2.4440 3.604042       4.421932  
1 1 1 -9  8  6  o 127.918 2.4808 164.077 4.4858  165.292 9.1539  162.909 8.7963  128.376 3.5653 127.459 3.4506 0.9170380      4.961672  
1 1 1 -9  8  7  o 128.817 2.1897 166.239 3.9871  172.678 8.1697  160.101 7.7880  131.251 3.1123 126.384 3.0811 4.867104       4.379414  
1 1 1 -9  8  8  o 42.118  1.5195 17.234  0.8145  15.822  1.2588  19.823  2.3075  39.761  1.5829 44.476  2.5941 -4.715645      3.038925  
1 1 1 -9  8  9  f 21.388  1.5977 4.5341  0.4783  5.5152  1.0686  3.7392  0.8658  23.459  2.2776 19.317  2.2411 4.142305       3.195334  
1 1 1 -9  8  10 o 129.812 2.4202 168.553 4.3543  175.853 9.9777  162.900 7.7259  132.229 3.7729 127.396 3.0323 4.833679       4.840384  
1 1 1 -9  8  11 o 43.328  1.2048 18.837  0.7273  19.155  1.3309  18.455  1.6039  43.738  1.5214 42.917  1.8686 0.8208275      2.409597  
1 1 1 -9  8  12 o 60.802  1.7371 36.967  1.4709  35.885  2.6476  38.319  3.3093  59.824  2.2129 61.781  2.6783 -1.957150      3.474184  
1 1 1 -9  8  13 o 52.709  1.2764 27.819  0.9496  28.166  1.9766  27.498  1.8277  53.022  1.8639 52.395  1.7442 0.6266594      2.552713  
1 1 1 -9  8  14 o 59.380  2.0563 35.442  1.7212  35.484  3.6109  35.403  3.2891  59.400  3.0395 59.360  2.7704 0.3963852E-01  4.112635  
1 1 1 -9  8  15 o 31.283  2.0278 9.5998  0.7915  10.693  2.2926  9.0235  1.2088  32.566  3.5199 29.999  2.0148 2.567457       4.055700  
1 1 1 -9  8  16 o 88.017  2.7899 79.260  3.1866  74.852  8.1855  82.070  5.2180  85.741  4.7734 90.292  2.8895 -4.551208      5.579812  
1 1 1 -9  8  17 o 67.142  2.9095 44.487  2.2332  50.150  7.3347  42.007  3.2108  69.703  5.2613 64.581  2.4859 5.122177       5.819032  
1 1 1 -9  8  18 o 26.540  1.6320 7.0193  0.5534  7.4522  1.5189  6.7712  0.8705  27.120  2.8004 25.960  1.6767 1.159668       3.263974  
1 1 1 -9  8  19 o 30.863  1.5907 9.3806  0.6329  10.755  1.7494  8.6016  0.9916  32.502  2.6912 29.224  1.6966 3.278423       3.181375  
1 1 1 -9  8  20 o 31.039  1.6806 9.2333  0.6582  12.195  1.9574  7.7329  0.9917  34.428  2.8428 27.650  1.7934 6.778339       3.361205  
1 1 1 -9  8  21 o 9.5767  1.6607 0.8621  0.1981  1.5393  0.6248  0.5478  0.2900  11.948  2.6809 7.2056  1.9605 4.742295       3.321325  
1 1 1 -9  8  22 o 17.923  1.4330 3.3682  0.3552  2.7181  0.7335  3.9785  0.6886  16.147  2.2714 19.700  1.7478 -3.552851      2.865999  
1 1 1 -9  8  23 o 44.880  2.9130 23.842  1.7586  25.523  4.3024  22.680  2.9745  44.906  4.7905 44.854  3.3158 0.5181885E-01  5.826051  
1 1 1 -9  8  24 o 18.707  1.9230 4.0930  0.4796  3.6061  1.0450  4.5061  0.8865  17.166  3.1622 20.248  2.1890 -3.082184      3.845934  
1 1 1 -9  8  25 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -9  9  1  o 128.729 1.6996 166.025 3.0812  169.036 5.8919  162.725 6.4587  129.960 2.2668 127.497 2.5329 2.462212       3.399124  
1 1 1 -9  9  2  o 187.200 2.0914 350.931 5.5365  351.070 11.149  350.794 10.998  187.235 2.9774 187.165 2.9379 0.7008362E-01  4.182864  
1 1 1 -9  9  3  o 137.770 2.0860 190.064 4.0641  188.196 8.0874  191.951 8.1695  137.090 2.9497 138.450 2.9503 -1.360733      4.171928  
1 1 1 -9  9  4  f 152.981 2.0802 234.527 4.4742  236.968 8.4535  231.782 9.5050  153.841 2.7475 152.121 3.1242 1.720520       4.160412  
1 1 1 -9  9  5  o 206.049 2.1973 425.332 6.3973  421.876 12.459  428.979 13.148  205.199 3.0359 206.900 3.1775 -1.701126      4.394681  
1 1 1 -9  9  6  o 115.476 2.0374 133.647 3.2892  133.273 7.2006  133.961 6.0553  115.307 3.1224 115.645 2.6181 -0.3378906     4.074736  
1 1 1 -9  9  7  o 90.236  2.6022 82.811  2.7843  78.481  8.2669  85.010  4.1983  88.334  4.6793 92.138  2.2783 -3.803596      5.204463  
1 1 1 -9  9  8  o 81.658  2.0592 66.501  2.3523  62.505  4.2644  71.417  5.2461  78.956  2.7005 84.361  3.1093 -5.405403      4.118330  
1 1 1 -9  9  9  o 131.188 1.9481 172.657 3.6100  172.319 7.4233  172.977 7.0276  131.051 2.8322 131.325 2.6757 -0.2737732     3.896242  
1 1 1 -9  9  10 o 83.932  2.3183 70.076  2.3341  72.939  7.0247  68.652  3.4955  85.088  4.1279 82.775  2.1115 2.312309       4.636589  
1 1 1 -9  9  11 o 37.109  1.3200 13.841  0.6881  14.545  1.3155  13.069  1.4426  38.106  1.7261 36.111  1.9974 1.994518       2.639928  
1 1 1 -9  9  12 o 31.722  1.6343 10.068  0.7311  10.696  1.5503  9.5076  1.3837  32.654  2.3738 30.791  2.2469 1.863110       3.268603  
1 1 1 -9  9  13 o 55.591  1.5059 30.945  1.1826  29.697  2.2839  32.284  2.4525  54.432  2.0979 56.749  2.1609 -2.317276      3.011726  
1 1 1 -9  9  14 o 50.277  1.3358 25.341  0.9481  25.571  1.8398  25.097  1.9563  50.516  1.8210 50.038  1.9548 0.4789619      2.671605  
1 1 1 -9  9  15 f 71.264  1.8276 51.106  1.8176  50.170  3.9859  51.891  3.3414  70.631  2.8216 71.898  2.3237 -1.266357      3.655286  
1 1 1 -9  9  16 o 75.335  2.0509 57.099  2.1820  58.042  4.5227  56.220  4.2161  75.923  2.9785 74.748  2.8202 1.174538       4.101824  
1 1 1 -9  9  17 o 40.790  1.4529 16.676  0.7803  16.963  2.0034  16.492  1.2780  41.032  2.4413 40.548  1.5760 0.4847565      2.905766  
1 1 1 -9  9  18 o 72.014  3.5026 52.605  3.0136  59.716  9.2853  49.188  4.4616  74.574  6.2256 69.455  3.2118 5.118538       7.005270  
1 1 1 -9  9  19 o 61.052  2.7068 38.113  2.1653  41.813  5.7163  35.856  3.4857  62.920  4.5425 59.185  2.9448 3.734760       5.413532  
1 1 1 -9  9  20 o 45.649  3.1056 21.610  1.6012  24.619  5.2888  20.304  2.2965  46.808  5.6495 44.490  2.5810 2.318512       6.211131  
1 1 1 -9  9  21 o 21.378  1.8022 4.8575  0.5176  4.0716  1.1792  5.4723  0.9225  19.643  3.0015 23.112  1.9957 -3.469269      3.604396  
1 1 1 -9  9  22 o 19.108  1.4974 3.6499  0.3765  4.5130  1.0196  3.1445  0.5970  20.703  2.4625 17.512  1.7045 3.191078       2.994876  
1 1 1 -9  9  23 o 17.616  1.5441 3.1812  0.3657  3.9746  0.9476  2.6826  0.5954  19.203  2.4673 16.029  1.8574 3.174162       3.088275  
1 1 1 -9  9  24 o 26.109  2.8078 8.9485  0.9459  10.139  2.3861  8.1669  1.5671  26.095  4.7475 26.123  2.9995 -0.2809715E-01 5.615679  
1 1 1 -9  9  25 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -9  10 1  o 207.026 2.1748 429.140 6.3660  417.477 12.538  441.170 12.932  204.169 3.0706 209.882 3.0807 -5.712646      4.349607  
1 1 1 -9  10 2  o 105.505 2.5058 112.026 3.5990  114.683 6.2621  108.434 8.4629  107.017 2.9257 103.994 4.0689 3.022820       5.011608  
1 1 1 -9  10 3  o 67.180  1.7339 45.323  1.6190  43.797  3.5839  46.579  2.9531  66.138  2.7094 68.222  2.1643 -2.083557      3.467756  
1 1 1 -9  10 4  o 139.503 2.1131 194.951 4.1681  194.054 8.2317  195.871 8.4434  139.181 2.9572 139.826 3.0193 -0.6447754     4.226225  
1 1 1 -9  10 5  o 97.408  1.6426 94.907  2.1688  95.607  5.2237  94.410  3.7085  97.695  2.6735 97.122  1.9092 0.5726700      3.285230  
1 1 1 -9  10 6  o 262.676 2.3086 691.559 8.5733  669.675 16.824  714.298 17.481  258.443 3.2550 266.910 3.2748 -8.467407      4.617234  
1 1 1 -9  10 7  o 96.787  1.8206 93.212  2.2729  96.540  6.0977  91.234  3.6235  98.110  3.1076 95.464  1.8979 2.646027       3.641276  
1 1 1 -9  10 8  o 124.654 2.1904 156.180 3.8516  150.828 7.9259  161.238 7.4925  122.553 3.2337 126.756 2.9555 -4.202896      4.380810  
1 1 1 -9  10 9  f 26.803  1.4713 7.3780  0.5258  8.2377  0.9177  6.2248  1.2310  28.687  1.5996 24.919  2.4700 3.767897       2.942683  
1 1 1 -9  10 10 o 107.623 2.2013 116.069 3.3347  122.225 7.1659  110.710 6.2372  110.262 3.2495 104.985 2.9705 5.277016       4.402638  
1 1 1 -9  10 11 o 152.440 2.4584 234.515 5.1552  229.479 11.832  238.403 9.1355  150.849 3.9218 154.031 2.9655 -3.181976      4.916810  
1 1 1 -9  10 12 o 96.713  2.4783 94.668  3.1414  91.971  8.0103  96.409  5.1682  95.429  4.1970 97.996  2.6369 -2.567230      4.956638  
1 1 1 -9  10 13 o 24.459  1.7922 6.0039  0.6175  6.8271  1.2760  5.2320  1.1965  26.086  2.4457 22.831  2.6204 3.255283       3.584343  
1 1 1 -9  10 14 o 80.709  1.8782 65.315  2.1162  66.515  4.6909  64.329  3.8557  81.352  2.8831 80.065  2.4079 1.287399       3.756311  
1 1 1 -9  10 15 o 36.901  1.3574 13.954  0.6802  11.610  1.5158  15.862  1.2340  34.011  2.2284 39.792  1.5505 -5.781094      2.714799  
1 1 1 -9  10 16 o 84.976  2.6621 72.616  2.9563  74.895  7.7242  71.203  4.7893  85.844  4.4990 84.108  2.8472 1.736237       5.324178  
1 1 1 -9  10 17 o 23.733  1.6977 5.5134  0.5085  6.2886  1.4558  5.0972  0.7814  24.935  2.9193 22.532  1.7341 2.403265       3.395464  
1 1 1 -9  10 18 o 6.5362  1.8655 0.2075  0.2052  -0.1178 0.8643  0.3088  0.2690  7.3139  3.1774 5.7585  1.9554 1.555423       3.730907  
1 1 1 -9  10 19 o 26.764  1.5048 7.2533  0.5033  7.2851  1.4056  7.2356  0.7840  26.715  2.6307 26.813  1.4619 -0.9811974E-01 3.009625  
1 1 1 -9  10 20 o 13.227  1.8001 1.9068  0.2696  1.6178  0.8308  2.0456  0.3991  12.214  3.3162 14.240  1.4015 -2.026355      3.600156  
1 1 1 -9  10 21 o 15.644  1.3932 2.4506  0.2985  2.9393  0.7328  2.1148  0.5035  16.888  2.1695 14.400  1.7484 2.488214       2.786316  
1 1 1 -9  10 22 f 32.789  1.8718 11.219  0.8363  12.972  2.0594  10.021  1.4082  34.647  2.9720 30.932  2.2762 3.714268       3.743514  
1 1 1 -9  10 23 o 12.400  1.8662 1.8611  0.2974  1.1452  0.8016  2.2835  0.4729  9.9574  3.3754 14.843  1.5930 -4.885377      3.732409  
1 1 1 -9  10 24 o 9.8676  2.0688 1.1792  0.2917  1.2717  0.8273  1.1288  0.4506  9.8812  3.4249 9.8540  2.3217 0.2715588E-01  4.137617  
1 1 1 -9  10 25 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -9  11 1  o 192.633 1.8862 371.348 5.1250  376.319 10.741  366.812 9.8017  193.856 2.7704 191.411 2.5604 2.445084       3.772377  
1 1 1 -9  11 2  o 145.369 2.2021 211.713 4.5268  214.620 9.0690  208.816 9.0383  146.367 3.0981 144.371 3.1302 1.995575       4.404109  
1 1 1 -9  11 3  o 100.464 2.0706 99.806  2.6983  106.635 7.2369  95.746  4.3026  103.129 3.5086 97.800  2.1997 5.329300       4.141165  
1 1 1 -9  11 4  o 195.654 2.0060 382.739 5.5250  369.367 10.366  398.001 11.831  192.021 2.6991 199.288 2.9683 -7.267319      4.012027  
1 1 1 -9  11 5  o 183.468 2.5406 339.974 6.3730  321.879 14.703  353.818 11.249  179.041 4.1059 187.895 2.9935 -8.853592      5.081290  
1 1 1 -9  11 6  o 128.656 2.2909 165.586 4.1567  176.229 8.8130  156.086 7.8672  132.549 3.3244 124.763 3.1529 7.786041       4.581741  
1 1 1 -9  11 7  o 41.855  1.2375 17.395  0.7225  16.090  1.2927  19.049  1.6381  40.093  1.6122 43.617  1.8779 -3.523987      2.474949  
1 1 1 -9  11 8  o 85.332  2.0257 73.020  2.4426  68.733  4.7643  77.530  5.0122  82.762  2.8783 87.902  2.8510 -5.139801      4.051300  
1 1 1 -9  11 9  o 37.011  1.3096 13.811  0.6738  14.688  1.2469  12.779  1.4659  38.304  1.6276 35.717  2.0521 2.586750       2.619193  
1 1 1 -9  11 10 o 47.766  1.3670 22.864  0.9225  24.445  1.8766  21.335  1.8144  49.392  1.8997 46.141  1.9662 3.251724       2.734005  
1 1 1 -9  11 11 o 156.968 5.8531 258.135 8.2829  260.719 10.922  250.025 34.278  160.964 3.3927 152.972 11.204 7.991074       11.70628  
1 1 1 -9  11 12 o 21.353  1.4923 4.3972  0.4341  6.4492  1.0786  3.0152  0.7265  25.364  2.1263 17.343  2.0945 8.020388       2.984671  
1 1 1 -9  11 13 o 65.889  1.5698 43.499  1.4607  44.865  3.0376  42.234  2.8139  66.880  2.2709 64.898  2.1679 1.981697       3.139579  
1 1 1 -9  11 14 o 18.565  1.8575 3.4733  0.4658  3.3902  1.1186  3.5326  0.7982  18.361  3.0462 18.770  2.1263 -0.4085312     3.714925  
1 1 1 -9  11 15 o 98.733  2.2919 98.418  3.1934  103.860 6.3101  92.843  6.4656  101.532 3.1074 95.934  3.3698 5.598816       4.583851  
1 1 1 -9  11 16 o 22.915  1.4667 5.4068  0.4583  3.9082  0.9384  6.8376  0.8959  19.718  2.3796 26.113  1.7154 -6.395557      2.933450  
1 1 1 -9  11 17 o 26.601  1.2509 6.9546  0.4563  4.6920  0.7930  10.021  1.0746  21.610  1.8347 31.592  1.7008 -9.981750      2.501774  
1 1 1 -9  11 18 o 69.792  3.6121 49.892  3.0581  56.547  9.2011  46.579  4.5805  72.155  6.3759 67.430  3.3964 4.724648       7.224139  
1 1 1 -9  11 19 o 41.548  1.4151 17.456  0.8275  20.206  1.7406  14.962  1.5776  44.677  1.9479 38.418  2.0532 6.258503       2.830239  
1 1 1 -9  11 20 o 18.185  1.7199 3.4009  0.4398  2.8947  0.8514  3.9420  0.9098  16.762  2.5395 19.608  2.3200 -2.846121      3.439740  
1 1 1 -9  11 21 o 19.907  2.2022 4.2048  0.4846  4.4681  1.5433  4.0843  0.7064  19.811  4.0349 20.002  1.7658 -0.1902714     4.404372  
1 1 1 -9  11 22 o 14.793  1.8399 2.4067  0.3138  2.2393  0.9258  2.4926  0.4747  13.972  3.3512 15.614  1.5202 -1.642054      3.679886  
1 1 1 -9  11 23 o 11.598  1.8839 1.4920  0.2695  1.5791  0.8178  1.4492  0.4019  11.417  3.3595 11.778  1.7060 -0.3611498     3.767869  
1 1 1 -9  11 24 o 14.839  1.8296 2.5634  0.3476  2.6871  0.8863  2.4836  0.5719  14.568  3.1317 15.110  1.8925 -0.5422964     3.659137  
1 1 1 -9  11 25 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -9  12 1  o 167.676 2.6163 282.249 6.0305  283.562 10.624  280.525 13.948  168.199 3.1581 167.153 4.1722 1.046326       5.232670  
1 1 1 -9  12 2  o 55.705  1.8544 31.101  1.4556  30.675  3.0461  31.490  2.7878  55.335  2.7524 56.075  2.4858 -0.7399216     3.708754  
1 1 1 -9  12 3  o 192.997 2.0002 373.139 5.4574  369.017 10.715  377.418 11.122  191.915 2.7915 194.078 2.8654 -2.162384      4.000418  
1 1 1 -9  12 4  o 66.204  1.6928 43.406  1.4952  46.371  3.7988  41.481  2.4658  68.031  2.7919 64.377  1.9151 3.654442       3.385651  
1 1 1 -9  12 5  o 170.811 2.3922 292.468 5.7727  299.740 11.933  285.652 11.183  172.856 3.4516 168.766 3.3131 4.090027       4.784338  
1 1 1 -9  12 6  o 61.377  1.8864 37.596  1.5788  36.716  2.7131  38.821  3.7766  60.544  2.2406 62.211  3.0353 -1.667492      3.772701  
1 1 1 -9  12 7  o 96.568  1.5240 93.398  2.0421  93.727  4.6063  93.135  3.6683  96.700  2.3817 96.435  1.9020 0.2654190      3.047985  
1 1 1 -9  12 8  o 62.142  1.7461 38.483  1.5089  36.620  2.6904  40.863  3.4358  60.454  2.2252 63.830  2.6914 -3.376564      3.492146  
1 1 1 -9  12 9  o 52.960  1.5873 28.157  1.1745  28.594  2.1671  27.640  2.5642  53.421  2.0283 52.500  2.4421 0.9215240      3.174612  
1 1 1 -9  12 10 o 9.8924  1.6066 1.0234  0.2271  0.6800  0.4886  1.3216  0.4243  8.2996  2.6294 11.485  1.8470 -3.185747      3.213259  
1 1 1 -9  12 11 o 41.882  1.2651 17.551  0.7481  18.198  1.5633  16.958  1.4345  42.619  1.8340 41.145  1.7432 1.473312       2.530276  
1 1 1 -9  12 12 o 80.974  1.9879 65.979  2.2176  66.901  3.9383  64.792  5.0758  81.667  2.4112 80.280  3.1613 1.386681       3.975864  
1 1 1 -9  12 13 o 115.423 2.8468 133.977 4.4264  137.840 10.876  131.326 7.4643  116.625 4.6628 114.221 3.2675 2.403587       5.693689  
1 1 1 -9  12 14 o 73.706  1.6443 54.480  1.7116  53.248  3.3025  55.805  3.5532  72.848  2.2667 74.563  2.3827 -1.715469      3.288615  
1 1 1 -9  12 15 o 32.741  1.2733 10.590  0.5714  11.856  1.3796  9.6943  0.9754  34.377  2.0066 31.105  1.5679 3.272032       2.546541  
1 1 1 -9  12 16 o 33.976  1.3161 11.534  0.6027  11.293  1.0164  11.886  1.4809  33.563  1.5141 34.389  2.1532 -0.8260078     2.632242  
1 1 1 -9  12 17 o 63.641  2.4784 40.626  2.1812  36.303  3.7840  46.508  5.1496  59.810  3.1634 67.472  3.8161 -7.662334      4.956798  
1 1 1 -9  12 18 o 61.263  2.2461 38.679  1.7314  37.249  4.7066  39.512  2.7390  60.003  3.9219 62.522  2.1904 -2.519012      4.492164  
1 1 1 -9  12 19 o 41.406  1.5748 17.436  0.9116  17.420  1.9958  17.449  1.6779  41.328  2.4146 41.484  2.0224 -0.1558571     3.149609  
1 1 1 -9  12 20 o 9.5419  1.9120 0.8133  0.1997  1.3537  0.8349  0.6433  0.2626  11.267  3.4124 7.8172  1.7256 3.449422       3.823922  
1 1 1 -9  12 21 o 10.324  1.5730 1.0546  0.2060  1.6146  0.5878  0.7524  0.3172  12.244  2.4868 8.4040  1.9270 3.839763       3.146040  
1 1 1 -9  12 22 o 25.664  1.6073 6.9289  0.5702  7.1310  1.3070  6.7725  1.0114  25.835  2.5296 25.493  1.9837 0.3415051      3.214682  
1 1 1 -9  12 23 o 15.196  1.9284 2.3240  0.3205  3.6113  1.1511  1.8272  0.4442  17.183  3.4711 13.210  1.6814 3.972793       3.856899  
1 1 1 -9  12 24 f 7.3704  2.0199 0.0000  0.0000  ?       ?       0.6225  0.3065  ?       ?      7.3704  2.0199 ?              ?         
1 1 1 -9  13 1  o 69.549  2.3105 48.423  2.2072  49.026  5.1480  47.970  3.8637  69.903  3.6822 69.195  2.7919 0.7080002      4.620997  
1 1 1 -9  13 2  o 59.304  1.9126 35.269  1.6006  36.306  3.1193  34.176  3.2874  60.205  2.5905 58.404  2.8143 1.801369       3.825109  
1 1 1 -9  13 3  o 54.389  1.0129 29.631  0.7775  30.685  1.5205  28.529  1.5911  55.381  1.3728 53.397  1.4898 1.983833       2.025873  
1 1 1 -9  13 4  o 109.433 1.9187 119.972 2.9623  120.552 6.1798  119.438 5.6897  109.678 2.8172 109.187 2.6055 0.4906921      3.837343  
1 1 1 -9  13 5  o 109.574 1.7319 120.321 2.6830  116.962 5.3637  123.683 5.3683  108.041 2.4822 111.108 2.4158 -3.066620      3.463755  
1 1 1 -9  13 6  o 111.895 1.9404 125.408 3.0353  127.526 6.6891  123.649 5.5568  112.731 2.9668 111.060 2.5017 1.670906       3.880821  
1 1 1 -9  13 7  o 58.627  1.6469 34.437  1.3409  34.339  2.4146  34.560  3.0157  58.548  2.0621 58.707  2.5685 -0.1591682     3.293814  
1 1 1 -9  13 8  o 146.460 2.4530 215.575 5.0667  215.575 10.587  215.576 9.7175  146.429 3.6149 146.492 3.3167 -0.6271362E-01 4.905939  
1 1 1 -9  13 9  o 72.356  1.9599 52.190  1.9553  49.694  3.4126  55.540  4.5789  70.380  2.4244 74.331  3.0801 -3.950752      3.919752  
1 1 1 -9  13 10 o 54.125  1.6093 29.393  1.2308  28.574  2.4912  30.194  2.4326  53.375  2.3337 54.875  2.2165 -1.499729      3.218520  
1 1 1 -9  13 11 o 36.761  1.4511 13.513  0.7452  13.193  1.3572  13.903  1.6527  36.286  1.8701 37.235  2.2193 -0.9483566     2.902144  
1 1 1 -9  13 12 o 137.904 2.3695 189.848 4.1501  197.004 11.428  185.768 6.5165  139.723 4.0896 136.085 2.3943 3.638779       4.738944  
1 1 1 -9  13 13 o 13.547  1.5183 1.8044  0.2753  2.6266  0.6739  1.2366  0.4655  16.185  2.0820 10.908  2.2106 5.276838       3.036685  
1 1 1 -9  13 14 o 95.284  2.1978 91.657  2.8952  93.372  5.1934  89.495  6.5426  96.377  2.6943 94.192  3.4730 2.184753       4.395579  
1 1 1 -9  13 15 f 79.872  1.8409 64.202  2.0632  65.116  3.8678  63.159  4.4219  80.513  2.4020 79.232  2.7905 1.281296       3.681898  
1 1 1 -9  13 16 o 42.606  1.2310 17.991  0.7155  19.719  1.7398  16.783  1.2153  44.301  1.9636 40.912  1.4852 3.389408       2.462013  
1 1 1 -9  13 17 o 48.627  1.3439 23.789  0.9238  22.764  1.8132  24.853  1.8831  47.560  1.9063 49.695  1.8947 -2.135715      2.687711  
1 1 1 -9  13 18 o 32.812  1.3269 10.519  0.5759  12.549  1.5341  9.2990  0.9221  35.216  2.1781 30.407  1.5162 4.809229       2.653898  
1 1 1 -9  13 19 o 15.877  1.5975 2.3984  0.3219  3.2560  0.9544  1.9620  0.4856  17.821  2.6778 13.933  1.7427 3.888280       3.194934  
1 1 1 -9  13 20 o 31.313  1.8870 10.397  0.7078  9.3828  2.0184  10.944  1.0901  29.773  3.3897 32.852  1.6591 -3.079605      3.773998  
1 1 1 -9  13 21 o 8.5976  1.8779 0.7661  0.2465  0.5602  0.6862  0.8815  0.3846  8.1413  3.0778 9.0539  2.1525 -0.9125500     3.755768  
1 1 1 -9  13 22 o 36.259  2.4712 14.880  1.2530  15.693  2.7719  14.209  2.2865  36.811  3.7651 35.708  3.2017 1.102840       4.942321  
1 1 1 -9  13 23 o 21.087  2.2410 5.3308  0.6221  5.0158  1.4296  5.5736  1.1014  19.808  3.7451 22.367  2.4622 -2.558119      4.481960  
1 1 1 -9  13 24 o 10.968  3.0431 0.0000  0.0000  ?       ?       1.6012  0.6906  ?       ?      10.968  3.0431 ?              ?         
1 1 1 -9  14 1  o 11.703  1.2170 1.3362  0.1968  1.7250  0.4709  1.0570  0.3382  13.129  1.7936 10.277  1.6454 2.851163       2.434012  
1 1 1 -9  14 2  o 92.478  1.5608 85.624  2.0398  80.681  4.0114  90.738  4.1502  89.762  2.2345 95.195  2.1798 -5.433434      3.121614  
1 1 1 -9  14 3  o 124.597 2.3995 155.966 4.1382  154.127 9.3599  157.423 7.4177  123.887 3.7776 125.307 2.9598 -1.419090      4.799031  
1 1 1 -9  14 4  o 158.964 2.3947 253.581 5.3813  259.399 11.002  248.012 10.533  160.741 3.4224 157.186 3.3505 3.554794       4.789468  
1 1 1 -9  14 5  o 54.041  1.6508 29.337  1.2528  28.183  2.6492  30.372  2.3769  53.022  2.4982 55.060  2.1585 -2.037815      3.301522  
1 1 1 -9  14 6  o 65.959  1.9205 42.557  1.7238  37.131  2.8755  50.679  4.3041  60.864  2.3622 71.053  3.0288 -10.18859      3.841039  
1 1 1 -9  14 7  o 82.209  1.9764 67.796  2.1562  67.791  5.4223  67.799  3.5798  82.156  3.3000 82.262  2.1758 -0.1064148     3.952769  
1 1 1 -9  14 8  o 81.773  2.1268 66.908  2.3361  65.757  3.9235  68.601  5.7739  80.972  2.4228 82.574  3.4962 -1.601723      4.253579  
1 1 1 -9  14 9  o 78.626  2.8144 62.484  3.0786  63.528  5.6106  61.214  6.8217  79.428  3.5319 77.823  4.3828 1.604782       5.628794  
1 1 1 -9  14 10 o 60.628  1.5853 36.841  1.3584  35.980  2.6453  37.751  2.7921  59.902  2.2080 61.354  2.2754 -1.451553      3.170607  
1 1 1 -9  14 11 f 32.645  1.4477 10.683  0.6678  10.754  1.3090  10.608  1.3634  32.759  1.9980 32.531  2.0955 0.2273560      2.895380  
1 1 1 -9  14 12 o 61.893  1.7785 38.553  1.5347  39.526  2.8229  37.394  3.3633  62.775  2.2484 61.012  2.7563 1.763065       3.557011  
1 1 1 -9  14 13 o 91.316  2.2607 83.574  2.8886  87.786  6.3993  80.107  5.2655  93.364  3.4271 89.269  2.9492 4.095291       4.521359  
1 1 1 -9  14 14 o 154.870 2.6549 238.266 5.0478  256.449 14.818  228.871 7.6556  158.826 4.6649 150.915 2.5364 7.911255       5.309883  
1 1 1 -9  14 15 o 44.234  1.2406 19.683  0.7694  20.562  1.4541  18.695  1.6337  45.296  1.6051 43.172  1.8921 2.123978       2.481250  
1 1 1 -9  14 16 o 79.684  1.8271 64.201  2.0458  66.288  3.8884  61.885  4.3172  81.103  2.3972 78.265  2.7581 2.837883       3.654241  
1 1 1 -9  14 17 o 27.878  1.2081 7.8914  0.4669  5.8881  0.9068  10.018  0.9624  24.180  1.8750 31.576  1.5239 -7.396896      2.416211  
1 1 1 -9  14 18 o 39.240  1.6511 16.009  0.8180  14.230  2.1535  17.098  1.3190  37.280  2.8882 41.199  1.6008 -3.919231      3.302204  
1 1 1 -9  14 19 o 48.815  1.8739 24.267  1.2825  28.202  2.8542  21.056  2.3290  52.336  2.7268 45.293  2.5710 7.042439       3.747727  
1 1 1 -9  14 20 o 27.641  1.3526 7.5261  0.4766  8.9594  1.3556  6.7490  0.7350  29.462  2.3005 25.820  1.4233 3.641720       2.705200  
1 1 1 -9  14 21 o 34.283  2.0161 12.322  0.9084  13.775  2.3896  11.431  1.4654  35.440  3.3712 33.126  2.2119 2.314030       4.032102  
1 1 1 -9  14 22 o 28.710  2.3935 9.4362  0.8940  8.7407  2.2175  9.9060  1.4978  27.011  4.1049 30.409  2.4628 -3.397884      4.787042  
1 1 1 -9  14 23 o 12.445  1.7903 1.7362  0.2651  1.9197  0.8018  1.6456  0.3961  12.379  3.2117 12.510  1.5831 -0.1317320     3.580644  
1 1 1 -9  14 24 o 14.105  2.3401 0.0000  0.0000  ?       ?       2.3445  0.6601  ?       ?      14.105  2.3401 ?              ?         
1 1 1 -9  15 1  o 140.285 1.9969 197.311 3.9450  197.516 8.3345  197.127 7.4904  140.335 2.9695 140.236 2.6706 0.9889221E-01  3.993779  
1 1 1 -9  15 2  o 77.303  1.8710 60.326  2.0102  55.642  4.3701  64.316  3.7225  74.483  2.9336 80.123  2.3230 -5.639969      3.741985  
1 1 1 -9  15 3  o 61.184  1.7079 37.702  1.4317  36.215  3.3021  38.840  2.5277  60.094  2.7474 62.274  2.0295 -2.179558      3.415702  
1 1 1 -9  15 4  o 23.424  1.2200 5.4782  0.4031  4.9863  0.7654  6.0255  0.8516  22.317  1.7149 24.532  1.7357 -2.215250      2.439972  
1 1 1 -9  15 5  o 61.511  1.6206 37.740  1.4012  35.143  2.5898  40.802  3.0531  59.222  2.1865 63.800  2.3927 -4.577599      3.241278  
1 1 1 -9  15 6  o 54.701  1.5645 30.084  1.2026  31.865  2.3118  28.154  2.5063  56.401  2.0494 53.001  2.3644 3.400589       3.128987  
1 1 1 -9  15 7  o 88.249  2.1137 78.199  2.6379  77.317  5.2606  79.086  5.2912  87.749  2.9975 88.749  2.9810 -1.000252      4.227482  
1 1 1 -9  15 8  o 214.918 2.8669 466.191 8.7126  461.179 17.514  471.154 17.337  213.748 4.0969 216.089 4.0116 -2.340622      5.733870  
1 1 1 -9  15 9  f 10.423  1.3825 1.0843  0.1968  1.4968  0.4595  0.7752  0.3442  12.223  1.8796 8.6224  2.0279 3.600331       2.765053  
1 1 1 -9  15 10 o 59.696  1.6960 35.752  1.4314  35.814  2.8274  35.688  2.8992  59.751  2.3660 59.641  2.4306 0.1102943      3.391952  
1 1 1 -9  15 11 o 113.340 1.7656 127.572 2.4315  133.102 7.1901  124.747 3.6739  115.070 3.1242 111.609 1.6459 3.460663       3.531240  
1 1 1 -9  15 12 o 39.972  1.3811 16.020  0.7802  15.756  1.5822  16.278  1.5393  39.645  1.9955 40.300  1.9098 -0.6557693     2.762103  
1 1 1 -9  15 13 o 49.276  1.4601 24.347  1.0170  24.092  1.9925  24.612  2.0774  49.015  2.0325 49.537  2.0969 -0.5214424     2.920290  
1 1 1 -9  15 14 o 33.568  1.3964 11.126  0.6340  12.340  1.5797  10.313  1.0589  35.057  2.2531 32.079  1.6505 2.978394       2.792896  
1 1 1 -9  15 15 o 17.016  1.5794 2.8909  0.3601  3.0143  0.8995  2.8086  0.6004  17.301  2.5997 16.731  1.7944 0.5700684      3.158857  
1 1 1 -9  15 16 o 58.855  1.7062 35.736  1.2820  38.262  2.0894  31.727  3.3175  61.731  1.6924 55.979  2.9632 5.752197       3.412427  
1 1 1 -9  15 17 o 8.2195  1.2547 0.7099  0.1413  0.7780  0.2688  0.6345  0.2979  8.6580  1.6125 7.7810  1.9228 0.8769946      2.509450  
1 1 1 -9  15 18 o 40.462  2.2159 17.048  1.0750  16.378  3.1325  17.398  1.6367  39.475  3.9678 41.450  1.9743 -1.975128      4.431866  
1 1 1 -9  15 19 o 11.294  1.7156 1.4386  0.2636  0.7717  0.6409  1.9044  0.4476  8.8748  3.0182 13.714  1.6321 -4.839365      3.431207  
1 1 1 -9  15 20 o 42.991  6.5142 28.760  3.5598  30.044  9.6632  28.012  5.6361  38.247  11.614 47.734  5.9036 -9.487671      13.02843  
1 1 1 -9  15 21 o 12.161  1.6731 1.5780  0.2642  1.6004  0.6723  1.5636  0.4354  11.993  2.8425 12.329  1.7656 -0.3362141     3.346207  
1 1 1 -9  15 22 o 7.2419  1.5604 0.5549  0.1694  0.4073  0.4905  0.6328  0.2588  6.8318  2.5964 7.6520  1.7315 -0.8201966     3.120744  
1 1 1 -9  15 23 o 24.298  2.1579 7.1104  0.7251  7.4505  1.6518  6.8443  1.2926  24.306  3.3980 24.289  2.6608 0.1679420E-01  4.315781  
1 1 1 -9  15 24 f 4.1375  1.7059 0.0000  0.0000  ?       ?       0.0925  0.2281  ?       ?      4.1375  1.7059 ?              ?         
1 1 1 -9  16 1  o 170.452 2.1291 291.898 5.1087  297.092 9.7454  286.175 10.738  172.083 2.8316 168.820 3.1802 3.263031       4.258110  
1 1 1 -9  16 2  o 73.284  1.9863 53.576  2.0449  49.337  3.7621  58.625  4.4800  70.136  2.6820 76.432  2.9307 -6.295425      3.972656  
1 1 1 -9  16 3  o 72.382  1.7088 50.453  1.5334  59.766  4.5695  45.749  2.3078  77.167  2.9608 67.597  1.7071 9.569992       3.417629  
1 1 1 -9  16 4  o 193.322 2.0854 374.462 5.6897  358.439 10.856  392.108 11.955  189.002 2.8720 197.643 3.0245 -8.640778      4.170856  
1 1 1 -9  16 5  o 55.011  1.5560 30.284  1.2056  29.619  2.2770  31.031  2.5624  54.376  2.0937 55.646  2.3024 -1.270630      3.112038  
1 1 1 -9  16 6  o 47.470  1.4033 22.666  0.9366  25.173  1.8575  20.115  1.8893  50.134  1.8525 44.806  2.1084 5.328480       2.806588  
1 1 1 -9  16 7  o 79.490  2.3921 63.044  2.5737  60.475  4.3440  66.780  6.3152  77.598  2.7991 81.382  3.8800 -3.783829      4.784257  
1 1 1 -9  16 8  f 134.334 2.3575 180.572 4.4044  190.920 10.012  172.444 7.8640  137.675 3.6360 130.994 3.0017 6.680710       4.714921  
1 1 1 -9  16 9  f 104.943 2.4004 111.004 3.5521  99.984  7.0308  122.257 7.1792  99.645  3.5279 110.242 3.2561 -10.59780      4.800885  
1 1 1 -9  16 10 o 66.782  1.8581 44.750  1.7432  44.561  3.2641  44.967  3.7411  66.647  2.4488 66.917  2.7953 -0.2697983     3.716244  
1 1 1 -9  16 11 o 54.804  1.4307 30.098  1.1084  30.671  2.2667  29.549  2.1690  55.313  2.0489 54.295  1.9974 1.017551       2.861422  
1 1 1 -9  16 12 o 73.581  1.8256 53.687  1.7849  51.129  2.9249  57.691  4.5795  71.415  2.0478 75.747  3.0229 -4.332390      3.651195  
1 1 1 -9  16 13 o 103.986 2.1486 109.119 3.1348  105.247 6.6698  112.552 5.9148  102.188 3.2635 105.785 2.7957 -3.596786      4.297229  
1 1 1 -9  16 14 o 41.121  1.0850 16.931  0.6306  17.682  1.2928  16.215  1.2313  42.012  1.5386 40.231  1.5303 1.780113       2.170022  
1 1 1 -9  16 15 o 26.296  1.5327 6.8597  0.5522  7.6155  1.3317  6.3244  0.9433  27.497  2.4215 25.094  1.8796 2.403362       3.065357  
1 1 1 -9  16 16 o 48.591  1.3792 23.733  0.9460  26.022  1.9642  21.606  1.8250  50.852  1.9313 46.331  1.9695 4.521301       2.758406  
1 1 1 -9  16 17 o 49.330  1.9199 24.827  1.2967  24.263  3.0092  25.254  2.2787  48.712  3.0887 49.947  2.2811 -1.234989      3.839710  
1 1 1 -9  16 18 o 16.763  1.6250 2.7743  0.3681  3.3943  0.9401  2.3753  0.6050  18.217  2.5804 15.310  1.9759 2.906765       3.250008  
1 1 1 -9  16 19 o 67.236  2.5589 47.685  2.4139  50.666  5.2876  45.181  4.4415  68.930  3.8355 65.542  3.3883 3.388351       5.117716  
1 1 1 -9  16 20 o 30.184  1.6149 9.3552  0.6778  10.277  1.5549  8.6434  1.2014  31.397  2.4762 28.971  2.0735 2.425669       3.229706  
1 1 1 -9  16 21 o 7.7177  1.6816 0.6098  0.1854  0.7033  0.5339  0.5601  0.2840  8.2150  2.7547 7.2203  1.9294 0.9946847      3.363150  
1 1 1 -9  16 22 o 9.7877  1.6246 1.0452  0.2551  0.2950  0.4966  1.8378  0.5247  6.4206  2.5653 13.155  1.9942 -6.734211      3.249228  
1 1 1 -9  16 23 o 15.573  2.1983 3.0202  0.4274  3.0351  1.1574  3.0114  0.6776  14.623  3.8891 16.523  2.0504 -1.899985      4.396517  
1 1 1 -9  16 24 o 11.408  2.5272 0.0000  0.0000  ?       ?       1.6771  0.5613  ?       ?      11.408  2.5272 ?              ?         
1 1 1 -9  17 1  o 94.747  1.4524 89.866  1.9378  88.815  3.6665  91.046  4.1101  94.168  1.9468 95.326  2.1558 -1.158615      2.904738  
1 1 1 -9  17 2  o 80.219  1.3018 64.525  1.4119  63.952  3.4026  64.931  2.4133  79.896  2.1294 80.543  1.4982 -0.6468201     2.603639  
1 1 1 -9  17 3  f 262.817 2.8408 692.573 10.066  680.410 17.002  710.224 24.672  260.287 3.2660 265.346 4.6490 -5.058655      5.681515  
1 1 1 -9  17 4  o 98.484  1.7944 95.405  2.1540  103.233 6.4129  91.446  3.2434  101.397 3.1623 95.571  1.6968 5.825455       3.588772  
1 1 1 -9  17 5  o 72.318  1.6915 51.959  1.7019  57.076  3.9012  48.000  3.0190  75.431  2.5859 69.205  2.1812 6.225464       3.382972  
1 1 1 -9  17 6  o 55.585  1.4083 30.878  1.0779  30.322  1.8914  31.614  2.5059  55.021  1.7188 56.150  2.2314 -1.129204      2.816666  
1 1 1 -9  17 7  o 101.855 1.9378 103.753 2.6619  101.806 4.4963  106.578 6.5247  100.760 2.2312 102.951 3.1688 -2.190727      3.875540  
1 1 1 -9  17 8  o 94.656  1.7622 89.489  2.2153  91.958  5.6113  87.878  3.6605  95.668  2.9327 93.645  1.9545 2.023026       3.524313  
1 1 1 -9  17 9  o 47.762  1.4910 22.909  0.9970  23.383  1.8572  22.359  2.1527  48.307  1.9223 47.217  2.2796 1.089169       2.981927  
1 1 1 -9  17 10 o 89.172  1.7101 79.401  2.0933  77.201  3.6393  82.380  4.9280  87.762  2.0734 90.582  2.7202 -2.820053      3.420270  
1 1 1 -9  17 11 o 95.497  2.6121 91.980  3.5153  92.235  6.7131  91.699  7.3795  95.676  3.5083 95.319  3.8709 0.3566666      5.224185  
1 1 1 -9  17 12 o 37.430  1.3159 14.101  0.6923  12.797  1.4182  15.345  1.3527  35.726  1.9849 39.134  1.7283 -3.407616      2.631861  
1 1 1 -9  17 13 o 56.694  1.5546 32.040  1.2364  29.182  2.2562  35.505  2.7354  53.927  2.0919 59.461  2.3002 -5.534630      3.109155  
1 1 1 -9  17 14 o 71.701  1.5369 51.728  1.5525  53.819  3.0038  49.491  3.2132  73.220  2.0512 70.181  2.2892 3.038406       3.073774  
1 1 1 -9  17 15 o 7.3453  1.5299 0.5451  0.1689  0.3997  0.4344  0.6376  0.2762  6.8776  2.4721 7.8130  1.8030 -0.9354019     3.059712  
1 1 1 -9  17 16 o 65.208  1.7487 43.095  1.6099  45.294  3.1899  40.855  3.2503  66.917  2.3835 63.499  2.5593 3.418488       3.497323  
1 1 1 -9  17 17 o 62.108  2.5931 38.875  2.0506  44.638  5.7706  35.698  3.1809  65.058  4.4350 59.157  2.6885 5.900837       5.186225  
1 1 1 -9  17 18 f 12.899  1.8947 1.5042  0.2675  2.5849  0.9964  1.1076  0.3656  15.489  3.3128 10.308  1.8399 5.181537       3.789407  
1 1 1 -9  17 19 o 29.984  1.4243 8.9818  0.5742  10.375  1.4635  8.0827  0.9449  31.753  2.3046 28.215  1.6744 3.537447       2.848628  
1 1 1 -9  17 20 o 16.467  1.3917 2.8529  0.2959  2.5304  0.7467  3.0646  0.4902  15.562  2.3992 17.372  1.4109 -1.809737      2.783320  
1 1 1 -9  17 21 o 7.8053  1.7800 0.5984  0.1924  0.8040  0.6283  0.5077  0.2773  8.7299  2.9883 6.8808  1.9347 1.849137       3.559917  
1 1 1 -9  17 22 f 11.406  1.7964 1.4528  0.2655  1.5850  0.7207  1.3756  0.4203  11.429  3.0821 11.383  1.8462 0.4554749E-01  3.592779  
1 1 1 -9  17 23 o 5.3352  1.5235 0.1425  0.1888  -0.1827 0.4890  0.3471  0.3076  4.8712  2.2263 5.7992  2.0804 -0.9279389     3.047057  
1 1 1 -9  18 1  o 119.202 2.2133 141.687 3.6084  149.275 8.6170  136.220 6.2080  121.863 3.5356 116.542 2.6634 5.320663       4.426504  
1 1 1 -9  18 2  o 157.410 2.4386 249.159 5.3993  251.296 10.219  246.766 11.448  158.174 3.2302 156.645 3.6542 1.528580       4.877202  
1 1 1 -9  18 3  o 59.743  1.4154 35.605  1.0939  36.387  2.9071  35.133  1.7539  60.242  2.4129 59.244  1.4802 0.9979935      2.830738  
1 1 1 -9  18 4  o 66.784  1.8539 45.006  1.6875  43.154  3.9424  46.391  2.9504  65.540  3.0076 68.029  2.1685 -2.489426      3.707871  
1 1 1 -9  18 5  o 136.432 2.1262 186.543 4.0802  195.936 8.8013  178.426 7.6064  139.590 3.1526 133.273 2.8537 6.316711       4.252307  
1 1 1 -9  18 6  o 48.653  1.1845 23.733  0.8127  24.338  1.5738  23.086  1.6807  49.299  1.5962 48.007  1.7504 1.292152       2.368914  
1 1 1 -9  18 7  o 32.448  1.3693 10.660  0.6040  11.272  1.0614  9.8520  1.4016  33.551  1.5818 31.345  2.2357 2.206253       2.738694  
1 1 1 -9  18 8  o 75.547  1.7137 57.268  1.7842  57.312  3.1563  57.210  4.1041  75.612  2.0871 75.481  2.7186 0.1310654      3.427408  
1 1 1 -9  18 9  o 115.492 1.7106 133.329 2.7490  129.395 4.9364  138.273 6.2040  113.610 2.1725 117.373 2.6429 -3.762619      3.421171  
1 1 1 -9  18 10 o 93.570  1.8470 88.006  2.4404  91.777  4.8191  84.137  4.9441  95.616  2.5201 91.523  2.7010 4.092705       3.694059  
1 1 1 -9  18 11 o 144.140 2.5782 209.561 5.2468  214.150 10.242  204.742 10.758  145.800 3.5123 142.480 3.7753 3.319977       5.156490  
1 1 1 -9  18 12 o 19.130  1.3206 3.5620  0.3479  2.6741  0.5932  4.8209  0.8410  16.333  1.8160 21.927  1.9178 -5.594141      2.641170  
1 1 1 -9  18 13 f 94.179  1.9185 89.090  2.5315  90.691  5.5259  87.737  4.6717  94.918  2.9109 93.440  2.4998 1.478249       3.836992  
1 1 1 -9  18 14 o 37.859  1.5521 14.613  0.7503  13.631  1.9767  15.213  1.2093  36.768  2.6881 38.950  1.5524 -2.181831      3.104142  
1 1 1 -9  18 15 f 76.341  1.8263 59.004  1.9554  61.043  3.6887  56.704  4.1615  77.807  2.3704 74.875  2.7790 2.931923       3.652597  
1 1 1 -9  18 16 o 34.059  1.7072 11.580  0.7913  12.813  1.9392  10.731  1.3369  35.510  2.7306 32.609  2.0498 2.900352       3.414343  
1 1 1 -9  18 17 o 57.062  2.2301 33.015  1.7014  36.855  4.3444  30.542  2.7966  59.436  3.6547 54.689  2.5568 4.746948       4.460281  
1 1 1 -9  18 18 o 32.328  1.2830 10.386  0.5686  12.261  1.3876  9.0851  0.9634  34.694  1.9998 29.962  1.6078 4.732197       2.565954  
1 1 1 -9  18 19 o 26.741  1.6487 7.3849  0.5639  7.4591  1.5130  7.3408  0.8990  26.629  2.8409 26.853  1.6739 -0.2241974     3.297407  
1 1 1 -9  18 20 o 17.616  2.0274 3.3200  0.4141  3.5342  1.2400  3.2126  0.6218  17.547  3.6538 17.685  1.7579 -0.1379356     4.054710  
1 1 1 -9  18 21 o 13.329  1.7971 2.0402  0.2862  1.6162  0.7951  2.2786  0.4472  11.765  3.2656 14.894  1.5013 -3.128428      3.594209  
1 1 1 -9  18 22 o 7.3910  1.8124 0.5346  0.1818  0.7676  0.7084  0.4542  0.2446  8.3552  3.1346 6.4267  1.8203 1.928519       3.624804  
1 1 1 -9  18 23 o 8.9031  1.8052 0.9781  0.2289  1.0474  0.6108  0.9366  0.3661  8.8835  2.9465 8.9227  2.0865 -0.3910732E-01 3.610446  
1 1 1 -9  19 1  o 161.008 2.8688 260.884 6.1280  258.481 10.145  264.548 15.478  160.348 3.1633 161.668 4.7869 -1.320023      5.737647  
1 1 1 -9  19 2  o 14.204  1.2706 1.9771  0.2500  1.4997  0.4356  2.6201  0.5866  12.236  1.7802 16.172  1.8135 -3.936685      2.541220  
1 1 1 -9  19 3  o 82.796  1.7675 68.885  2.0318  67.921  4.5463  69.664  3.6734  82.239  2.7641 83.353  2.2035 -1.113365      3.534917  
1 1 1 -9  19 4  o 55.646  1.3842 30.958  1.0809  32.050  2.3535  30.030  1.9990  56.544  2.0811 54.749  1.8256 1.795261       2.768391  
1 1 1 -9  19 5  o 25.771  1.4307 6.6292  0.5173  7.0267  1.1342  6.2959  0.9512  26.475  2.1420 25.067  1.8974 1.407713       2.861469  
1 1 1 -9  19 6  o 129.284 1.8970 167.753 3.4644  169.710 7.1506  165.913 6.7204  130.002 2.7502 128.565 2.6136 1.436829       3.794011  
1 1 1 -9  19 7  o 119.830 2.1015 144.243 3.5600  148.896 7.2795  139.790 6.9672  121.717 2.9903 117.943 2.9536 3.773750       4.203094  
1 1 1 -9  19 8  o 30.816  1.3084 9.2463  0.5539  11.691  1.3572  7.5604  0.9359  34.157  1.9868 27.475  1.7031 6.681641       2.616851  
1 1 1 -9  19 9  o 89.118  1.9096 79.711  2.3906  79.059  4.4710  80.461  5.1378  88.751  2.5188 89.485  2.8708 -0.7341461     3.819131  
1 1 1 -9  19 10 o 62.806  2.2785 39.380  1.8501  38.408  2.9552  41.007  4.9478  61.867  2.3883 63.745  3.8809 -1.878609      4.556931  
1 1 1 -9  19 11 o 102.122 1.7159 104.766 2.4651  103.749 5.2239  105.674 4.6676  101.628 2.5701 102.616 2.2743 -0.9888306     3.431899  
1 1 1 -9  19 12 o 56.738  1.3662 32.032  1.0733  30.206  1.8872  34.440  2.4885  54.896  1.7189 58.581  2.1240 -3.685001      2.732424  
1 1 1 -9  19 13 o 155.139 3.0853 247.633 5.8643  235.161 16.555  254.475 9.0812  151.336 5.4695 158.943 2.8568 -7.607071      6.170608  
1 1 1 -9  19 14 o 50.753  1.4408 25.949  1.0198  26.405  1.8721  25.403  2.2399  51.272  1.8257 50.234  2.2295 1.037720       2.881641  
1 1 1 -9  19 15 o 37.647  1.8252 14.352  0.9717  14.127  1.9284  14.581  1.9586  37.350  2.5816 37.944  2.5809 -0.5945969     3.650408  
1 1 1 -9  19 16 o 26.356  1.2075 6.9460  0.4400  7.4122  1.0223  6.5937  0.7726  27.106  1.8857 25.606  1.5087 1.499809       2.414952  
1 1 1 -9  19 17 o 18.415  1.6379 2.8283  0.3439  5.6220  1.2986  1.8221  0.4677  23.401  2.7747 13.428  1.7415 9.973033       3.275887  
1 1 1 -9  19 18 o 31.807  1.8100 10.250  0.7103  10.993  2.0592  9.8588  1.0844  32.428  3.1751 31.187  1.7386 1.240688       3.619918  
1 1 1 -9  19 19 o 22.444  1.6918 5.0700  0.4709  5.8333  1.3818  4.6754  0.7143  23.467  2.9442 21.420  1.6674 2.046734       3.383603  
1 1 1 -9  19 20 o 23.953  1.8423 6.1207  0.6160  6.0472  1.3464  6.1827  1.1356  23.679  2.8430 24.227  2.3437 -0.5480900     3.684509  
1 1 1 -9  19 21 o 12.540  1.5787 1.7481  0.2655  1.3904  0.5687  2.0614  0.4980  11.048  2.6117 14.032  1.7745 -2.984495      3.157476  
1 1 1 -9  19 22 o 18.057  1.8217 3.5664  0.4307  4.8422  1.1946  2.8469  0.6736  20.039  2.9806 16.075  2.0952 3.964252       3.643304  
1 1 1 -9  19 23 o 19.085  3.7640 0.0000  0.0000  ?       ?       5.4584  1.3856  ?       ?      19.085  3.7640 ?              ?         
1 1 1 -9  20 1  o 90.164  1.0265 82.410  1.0997  78.373  3.2614  84.463  1.6591  88.445  1.8438 91.883  0.9028 -3.438339      2.052943  
1 1 1 -9  20 2  o 61.123  1.6500 37.444  1.4253  35.631  2.7726  39.361  2.9329  59.603  2.3259 62.643  2.3409 -3.040527      3.300000  
1 1 1 -9  20 3  f 25.024  1.3368 6.2709  0.4727  6.1488  0.9176  6.4007  0.9747  24.774  1.8520 25.274  1.9284 -0.5001984     2.673694  
1 1 1 -9  20 4  o 59.265  1.4638 35.172  1.2200  35.744  2.6128  34.670  2.2885  59.709  2.1879 58.821  1.9453 0.8879395      2.927692  
1 1 1 -9  20 5  o 77.395  2.3777 60.011  2.5552  57.905  4.5544  62.701  5.8210  75.905  3.0000 78.885  3.6896 -2.979767      4.755332  
1 1 1 -9  20 6  f 83.844  1.7192 70.485  1.9847  70.186  3.4983  70.878  4.5870  83.675  2.0904 84.014  2.7299 -0.3390045     3.438350  
1 1 1 -9  20 7  o 105.207 1.8232 109.749 2.3532  115.477 6.8768  106.769 3.5774  107.167 3.2085 103.246 1.7324 3.920280       3.646317  
1 1 1 -9  20 8  f 139.933 2.0964 196.578 4.0912  194.602 7.4410  198.992 9.0879  139.218 2.6724 140.648 3.2307 -1.430405      4.192782  
1 1 1 -9  20 9  o 42.395  1.3356 17.742  0.7887  15.223  1.3916  21.038  1.8207  38.979  1.7850 45.812  1.9872 -6.832886      2.671157  
1 1 1 -9  20 10 o 81.111  1.9541 65.957  2.2295  63.667  4.1658  68.593  4.7967  79.620  2.6161 82.602  2.9035 -2.982162      3.908208  
1 1 1 -9  20 11 o 10.896  1.4572 1.2372  0.2145  1.0276  0.4705  1.4129  0.3942  9.9172  2.3954 11.874  1.6600 -1.956931      2.914347  
1 1 1 -9  20 12 o 76.989  1.5542 59.428  1.6635  60.141  3.7373  58.856  2.9980  77.375  2.4150 76.603  1.9568 0.7711411      3.108317  
1 1 1 -9  20 13 o 84.883  1.6092 72.551  1.9263  70.810  3.9912  74.174  3.7232  83.875  2.3793 85.892  2.1674 -2.016907      3.218442  
1 1 1 -9  20 14 o 40.409  1.1696 16.413  0.6672  17.484  1.3315  15.337  1.3373  41.737  1.5951 39.080  1.7110 2.657246       2.339158  
1 1 1 -9  20 15 o 27.389  1.3153 7.5450  0.5050  7.7036  1.1011  7.4106  0.9327  27.640  1.9918 27.138  1.7185 0.5019417      2.630687  
1 1 1 -9  20 16 f 62.175  2.3528 39.934  2.0667  40.829  4.2688  39.094  4.0064  62.807  3.3984 61.544  3.2549 1.262543       4.705655  
1 1 1 -9  20 17 o 12.113  1.6785 1.4038  0.1915  1.8092  0.8147  1.2792  0.2503  12.944  3.1685 11.283  1.1093 1.661080       3.357093  
1 1 1 -9  20 18 o 31.890  1.8617 10.339  0.7193  11.340  2.1526  9.8371  1.0803  32.681  3.2934 31.098  1.7370 1.582735       3.723350  
1 1 1 -9  20 19 o 8.4433  1.9270 0.6654  0.2023  0.7127  0.8613  0.6508  0.2645  9.0594  3.4413 7.8272  1.7353 1.232117       3.854026  
1 1 1 -9  20 20 o 6.6167  1.5881 0.4346  0.1747  0.4246  0.4106  0.4419  0.3042  6.7132  2.4043 6.5202  2.0755 0.1930203      3.176275  
1 1 1 -9  20 21 o 15.150  1.6816 2.5428  0.3430  2.5116  0.7724  2.5677  0.6168  14.790  2.7125 15.510  1.9884 -0.7203083     3.363258  
1 1 1 -9  20 22 o 10.188  1.8953 1.2778  0.2715  1.1652  0.6903  1.3507  0.4476  9.5070  3.1322 10.870  2.1350 -1.362516      3.790663  
1 1 1 -9  21 1  o 46.211  1.3396 21.400  0.8752  22.009  1.7537  20.793  1.7473  46.869  1.8708 45.553  1.9178 1.315998       2.679204  
1 1 1 -9  21 2  o 13.407  0.9865 1.7725  0.1842  1.5226  0.3250  2.0995  0.4253  12.333  1.3175 14.481  1.4685 -2.147794      1.972938  
1 1 1 -9  21 3  o 46.799  1.2896 21.909  0.8496  21.356  1.5977  22.536  1.8144  46.174  1.7300 47.423  1.9130 -1.249439      2.579282  
1 1 1 -9  21 4  o 38.815  1.2955 15.073  0.7102  14.198  1.3681  16.018  1.4770  37.645  1.8171 39.985  1.8470 -2.339661      2.591024  
1 1 1 -9  21 5  o 106.070 1.5695 112.407 2.1721  114.584 5.6789  111.058 3.5175  106.836 2.6578 105.303 1.6702 1.533363       3.138976  
1 1 1 -9  21 6  o 67.528  1.6228 45.725  1.5487  45.653  3.0321  45.801  3.1657  67.477  2.2468 67.579  2.3422 -0.1020203     3.245591  
1 1 1 -9  21 7  o 138.042 1.9177 190.860 3.6282  194.789 8.5328  187.954 6.3122  139.194 3.0651 136.889 2.3056 2.305374       3.835402  
1 1 1 -9  21 8  o 45.234  1.5122 20.561  0.9607  21.179  1.8189  19.870  2.0360  45.965  1.9786 44.503  2.2874 1.461472       3.024435  
1 1 1 -9  21 9  o 67.930  2.1152 46.689  1.9757  48.675  3.5308  44.167  4.4855  69.631  2.5354 66.228  3.3864 3.403229       4.230329  
1 1 1 -9  21 10 o 119.691 1.4576 142.146 2.3824  153.970 5.7584  133.802 4.0637  123.840 2.3250 115.542 1.7586 8.297661       2.915119  
1 1 1 -9  21 11 o 43.539  1.1807 18.976  0.7259  19.727  1.5136  18.284  1.3949  44.364  1.7059 42.714  1.6328 1.649456       2.361399  
1 1 1 -9  21 12 o 61.326  1.5944 37.771  1.3808  37.052  2.6641  38.545  2.8665  60.729  2.1935 61.924  2.3145 -1.195259      3.188763  
1 1 1 -9  21 13 o 66.990  1.9308 45.335  1.8289  44.207  3.6491  46.468  3.6665  66.148  2.7583 67.832  2.7026 -1.684471      3.861648  
1 1 1 -9  21 14 o 41.844  1.5767 17.913  0.8774  16.449  2.1306  18.939  1.4917  40.291  2.6440 43.398  1.7186 -3.106632      3.153480  
1 1 1 -9  21 15 o 54.374  1.8350 30.071  1.4090  28.945  2.8600  31.164  2.7774  53.341  2.6808 55.407  2.5063 -2.066017      3.669973  
1 1 1 -9  21 16 o 6.4156  1.2692 0.4196  0.1173  0.3503  0.2038  0.5136  0.2761  5.8212  1.6655 7.0100  1.9157 -1.188838      2.538455  
1 1 1 -9  21 17 o 26.354  1.9200 7.3659  0.6668  6.2293  1.5894  8.1873  1.1486  24.364  3.2618 28.345  2.0262 -3.980373      3.839899  
1 1 1 -9  21 18 o 20.510  1.7709 0.0000  0.0000  ?       ?       4.2934  0.7264  ?       ?      20.510  1.7709 ?              ?         
1 1 1 -9  21 19 o 17.792  1.6407 3.4694  0.3425  2.9426  0.9322  3.7754  0.5415  16.322  2.9650 19.261  1.4057 -2.938869      3.281334  
1 1 1 -9  21 20 o 23.544  1.8872 6.0846  0.5989  5.5530  1.3921  6.4861  1.0512  22.286  3.1234 24.803  2.1191 -2.517075      3.774405  
1 1 1 -9  21 21 o 7.6047  1.7700 0.5854  0.1892  0.9705  0.6077  0.4112  0.2748  9.0291  2.9389 6.1803  1.9734 2.848861       3.539985  
1 1 1 -9  21 22 o 11.742  1.7945 1.6791  0.2659  1.6863  0.7400  1.6750  0.4150  11.078  3.1753 12.407  1.6726 -1.329213      3.588899  
1 1 1 -9  22 1  o 147.005 1.6031 216.399 3.2996  212.778 6.0698  220.712 7.2298  145.693 2.0831 148.318 2.4373 -2.625168      3.206156  
1 1 1 -9  22 2  o 143.785 1.7382 207.241 3.5216  203.608 6.6750  211.299 7.4542  142.474 2.3425 145.095 2.5687 -2.621292      3.476460  
1 1 1 -9  22 3  f 42.555  1.2044 18.126  0.7221  18.362  1.5269  17.915  1.3699  42.814  1.7832 42.295  1.6195 0.5187454      2.408804  
1 1 1 -9  22 4  o 44.083  1.5518 19.361  0.9573  18.075  1.7353  20.944  2.1353  42.467  2.0431 45.698  2.3363 -3.231243      3.103664  
1 1 1 -9  22 5  o 93.439  1.7726 87.468  2.3380  83.738  4.4719  91.555  4.8998  91.362  2.4474 95.516  2.5649 -4.153893      3.545190  
1 1 1 -9  22 6  o 145.003 1.8517 210.868 3.6901  212.850 8.5830  209.374 6.4732  145.521 2.9490 144.484 2.2401 1.037460       3.703364  
1 1 1 -9  22 7  o 47.258  1.3314 22.469  0.8845  20.640  1.8217  24.196  1.7194  45.374  2.0074 49.143  1.7494 -3.768452      2.662706  
1 1 1 -9  22 8  o 34.718  1.2747 12.269  0.5992  10.891  1.3821  13.324  1.0579  32.958  2.0968 36.479  1.4500 -3.520710      2.549322  
1 1 1 -9  22 9  o 50.173  1.2372 25.240  0.8773  24.348  1.7617  26.124  1.7475  49.288  1.7872 51.058  1.7113 -1.770313      2.474369  
1 1 1 -9  22 10 o 80.204  1.5348 64.553  1.7222  64.745  3.7662  64.392  3.1733  80.288  2.3454 80.119  1.9803 0.1690979      3.069664  
1 1 1 -9  22 11 f 72.518  1.4627 52.511  1.4126  51.457  2.3411  54.115  3.5616  71.653  1.6336 73.383  2.4267 -1.729218      2.925332  
1 1 1 -9  22 12 o 92.226  2.3705 84.948  2.5583  90.019  7.9994  82.564  3.7611  93.829  4.2628 90.624  2.0751 3.205261       4.741015  
1 1 1 -9  22 13 o 80.957  1.9233 66.444  2.1554  67.790  3.8813  64.763  4.8469  81.989  2.3670 79.924  3.0322 2.064995       3.846661  
1 1 1 -9  22 14 o 7.5208  1.4346 0.5682  0.1667  0.9087  0.3516  0.2613  0.3168  9.3218  1.9490 5.7199  2.1056 3.601902       2.869200  
1 1 1 -9  22 15 o 29.577  1.3342 8.8540  0.5566  8.4752  1.1419  9.2141  1.0857  28.944  1.9727 30.209  1.7970 -1.265022      2.668467  
1 1 1 -9  22 16 o 21.106  1.4846 4.5404  0.4341  4.4184  0.9727  4.6388  0.7838  20.808  2.3374 21.404  1.8310 -0.5957298     2.969203  
1 1 1 -9  22 17 o 36.702  2.3442 14.158  1.0383  14.401  3.0383  14.032  1.5774  36.369  4.1770 37.035  2.1296 -0.6657448     4.688497  
1 1 1 -9  22 18 o 26.175  1.8166 7.2149  0.6009  7.0076  1.6184  7.3373  0.9558  25.567  3.1650 26.783  1.7843 -1.215368      3.633280  
1 1 1 -9  22 19 o 9.4845  1.7237 0.8215  0.1707  1.4322  0.7201  0.6318  0.2237  11.232  3.1042 7.7370  1.4993 3.494904       3.447335  
1 1 1 -9  22 20 o 14.989  1.3357 2.3997  0.2765  1.8629  0.5588  2.9254  0.5473  13.209  2.1151 16.769  1.6319 -3.560011      2.671442  
1 1 1 -9  22 21 o 12.003  2.1601 1.7749  0.3522  2.0270  0.8978  1.6122  0.5796  12.331  3.4856 11.676  2.5525 0.6550198      4.320272  
1 1 1 -9  22 22 o 13.783  2.0767 2.5172  0.4038  1.7681  0.7825  3.3160  0.8344  11.081  3.2931 16.484  2.5310 -5.403870      4.153407  
1 1 1 -9  23 1  o 90.824  1.2537 81.318  1.4355  87.436  4.0495  77.959  2.2238  93.391  2.1680 88.257  1.2598 5.133644       2.507487  
1 1 1 -9  23 2  o 85.883  1.2853 74.241  1.5416  69.760  3.3152  78.135  2.8816  83.435  1.9867 88.332  1.6311 -4.896988      2.570513  
1 1 1 -9  23 3  f 34.697  1.6174 12.042  0.7913  11.363  1.4963  12.805  1.6796  33.663  2.2224 35.730  2.3505 -2.066700      3.234771  
1 1 1 -9  23 4  o 105.220 1.9406 112.203 1.7107  109.409 7.7960  112.988 2.1916  104.178 3.7417 106.263 1.0312 -2.085533      3.881199  
1 1 1 -9  23 5  o 44.989  1.2246 20.352  0.7522  19.790  1.7585  20.771  1.3144  44.432  1.9789 45.546  1.4430 -1.114029      2.449118  
1 1 1 -9  23 6  o 68.028  1.6076 46.560  1.4944  45.520  3.4921  47.338  2.6123  67.330  2.5933 68.726  1.9005 -1.396599      3.215124  
1 1 1 -9  23 7  o 145.095 2.2500 211.781 4.5250  211.425 8.1108  212.231 10.235  145.059 2.7957 145.132 3.5261 -0.7264709E-01 4.499946  
1 1 1 -9  23 8  o 52.413  1.4020 27.559  1.0386  26.932  2.1004  28.171  2.0544  51.820  2.0266 53.005  1.9379 -1.185253      2.804056  
1 1 1 -9  23 9  o 35.956  1.2425 13.056  0.6130  12.257  1.3963  13.682  1.0927  34.955  1.9974 36.957  1.4784 -2.002785      2.484951  
1 1 1 -9  23 10 o 65.759  1.6923 43.514  1.5630  44.643  2.9566  42.248  3.3162  66.686  2.2168 64.832  2.5576 1.854500       3.384563  
1 1 1 -9  23 11 o 83.298  1.5129 69.106  1.7531  63.834  3.1086  75.923  4.0202  79.725  1.9496 86.871  2.3139 -7.145714      3.025714  
1 1 1 -9  23 12 o 72.266  1.7785 52.810  1.8019  54.454  3.3893  50.943  3.8475  73.521  2.3050 71.012  2.7091 2.508888       3.556971  
1 1 1 -9  23 13 o 30.437  1.1178 9.3222  0.4802  10.031  0.9625  8.6165  0.9583  31.599  1.5230 29.276  1.6366 2.323063       2.235634  
1 1 1 -9  23 14 o 100.043 3.3293 106.933 4.4738  97.040  10.507  114.269 7.7914  94.967  5.5319 105.119 3.7060 -10.15273      6.658553  
1 1 1 -9  23 15 o 11.598  1.5562 1.3902  0.2463  1.4135  0.5495  1.3712  0.4463  11.558  2.4514 11.637  1.9176 -0.7920742E-01 3.112380  
1 1 1 -9  23 16 o 36.196  1.8452 13.678  0.9033  12.504  2.1032  14.563  1.5833  34.619  3.0376 37.774  2.0958 -3.154186      3.690444  
1 1 1 -9  23 17 f 14.316  1.7125 2.2540  0.2922  1.8462  0.7902  2.4933  0.4636  12.951  3.0895 15.680  1.4783 -2.728570      3.424948  
1 1 1 -9  23 18 o 30.395  2.5003 10.318  0.9608  9.6831  2.5225  10.708  1.5519  28.859  4.3704 31.930  2.4301 -3.070997      5.000574  
1 1 1 -9  23 19 o 33.821  2.8005 13.406  1.2545  13.428  3.0895  13.391  2.1122  32.797  4.7100 34.845  3.0308 -2.048435      5.600903  
1 1 1 -9  23 20 o 9.7001  1.7039 1.0886  0.2356  0.8568  0.5090  1.2885  0.4388  8.6248  2.6749 10.775  2.1113 -2.150672      3.407742  
1 1 1 -9  23 21 o 11.182  1.6583 1.3924  0.2397  1.9613  0.6421  1.0535  0.3825  12.767  2.6050 9.5974  2.0527 3.169753       3.316550  
1 1 1 -9  24 1  f 80.725  3.0883 66.334  3.4625  70.135  6.3805  61.824  7.5711  83.377  3.8263 78.073  4.8488 5.303818       6.176661  
1 1 1 -9  24 2  o 27.266  1.2417 7.0981  0.4571  4.6621  0.7511  10.885  1.1675  21.572  1.7409 32.960  1.7711 -11.38815      2.483489  
1 1 1 -9  24 3  o 71.160  2.2716 53.816  0.8397  47.173  6.1370  54.869  0.9729  68.257  4.4955 74.063  0.6568 -5.806274      4.543199  
1 1 1 -9  24 4  f 27.588  1.2861 7.6787  0.4970  6.6690  1.0147  8.6479  0.9740  25.794  1.9670 29.383  1.6574 -3.588749      2.572164  
1 1 1 -9  24 5  o 97.787  1.7089 97.228  2.0050  92.067  5.8516  99.918  3.0501  95.684  3.0578 99.889  1.5267 -4.205238      3.417729  
1 1 1 -9  24 6  o 52.570  1.2838 28.022  0.8967  26.059  2.1944  29.379  1.5163  50.972  2.1525 54.169  1.3996 -3.196972      2.567576  
1 1 1 -9  24 7  o 12.141  1.3552 1.5232  0.1911  1.4480  0.5580  1.5623  0.2906  11.789  2.4482 12.493  1.1632 -0.7044601     2.710487  
1 1 1 -9  24 8  o 61.111  1.2334 37.405  1.0608  37.963  2.2600  36.912  1.9991  61.532  1.8365 60.691  1.6470 0.8412094      2.466807  
1 1 1 -9  24 9  o 62.610  1.4857 39.208  1.2633  38.565  2.1601  40.115  3.0431  62.027  1.7413 63.193  2.4078 -1.166134      2.971456  
1 1 1 -9  24 10 f 35.134  1.3521 12.195  0.6067  11.647  0.9507  13.161  1.6764  34.093  1.3943 36.175  2.3171 -2.081779      2.704244  
1 1 1 -9  24 11 o 40.140  1.2591 16.172  0.7141  16.578  1.4734  15.791  1.3857  40.625  1.8135 39.655  1.7471 0.9695320      2.518180  
1 1 1 -9  24 12 o 15.066  1.3744 2.3265  0.2834  1.9623  0.6218  2.6315  0.5206  13.947  2.2291 16.185  1.6083 -2.238008      2.748788  
1 1 1 -9  24 13 o 69.614  2.8348 50.427  2.7549  47.156  5.9047  53.288  5.1646  67.249  4.3902 71.979  3.5876 -4.730141      5.669593  
1 1 1 -9  24 14 o 53.746  2.2377 29.759  1.6954  30.526  3.5799  29.068  3.2205  54.335  3.2943 53.157  3.0292 1.177891       4.475359  
1 1 1 -9  24 15 o 16.445  1.2740 2.7747  0.2792  2.5473  0.6747  2.9352  0.4763  15.822  2.1320 17.069  1.3951 -1.246307      2.547923  
1 1 1 -9  24 16 o 19.325  1.3637 3.9243  0.3462  3.2078  0.8217  4.4459  0.5983  17.671  2.3250 20.978  1.4259 -3.306900      2.727461  
1 1 1 -9  24 17 o 26.545  1.7359 7.5275  0.5949  6.5042  1.4827  8.2132  0.9936  24.735  2.9972 28.355  1.7522 -3.619833      3.471777  
1 1 1 -9  24 18 o 14.138  1.9845 2.3450  0.3268  1.6881  0.9616  2.6832  0.4951  12.077  3.6631 16.198  1.5282 -4.121487      3.969066  
1 1 1 -9  24 19 o 11.434  1.6615 1.4929  0.2590  1.0029  0.5728  1.8971  0.4727  9.3846  2.8232 13.484  1.7527 -4.099248      3.323048  
1 1 1 -9  24 20 o 5.9736  1.5100 0.3103  0.1716  0.0631  0.3231  0.5902  0.3659  4.7007  1.9892 7.2464  2.2723 -2.545761      3.019945  
1 1 1 -9  24 21 f 6.6053  1.4186 0.4749  0.1399  0.7494  0.3576  0.2985  0.2298  7.9186  2.1870 5.2919  1.8073 2.626686       2.837136  
1 1 1 -9  25 1  o 66.297  3.3538 44.946  3.0480  47.600  5.4523  41.581  6.9123  68.669  3.9700 63.924  5.4066 4.744377       6.707649  
1 1 1 -9  25 2  o 60.947  3.5315 36.887  2.7718  34.485  4.3602  41.080  7.6084  58.481  3.7279 63.413  5.9991 -4.932350      7.063035  
1 1 1 -9  25 3  o 115.208 3.1654 134.294 5.1545  132.121 10.071  136.572 10.558  114.275 4.4064 116.141 4.5455 -1.865875      6.330774  
1 1 1 -9  25 4  o 105.880 1.9038 112.441 1.7178  112.952 7.7517  112.296 2.2068  105.827 3.6624 105.933 1.0416 -0.1062393     3.807677  
1 1 1 -9  25 5  o 98.992  1.0074 98.120  0.9905  98.164  3.7538  98.104  1.3456  98.953  1.8968 99.031  0.6794 -0.7871246E-01 2.014784  
1 1 1 -9  25 6  o 29.284  1.1334 8.5710  0.4682  7.7251  0.8923  9.5049  0.9849  27.767  1.6067 30.800  1.5989 -3.033348      2.266703  
1 1 1 -9  25 7  o 52.465  1.4297 28.033  0.9929  25.582  2.4311  29.725  1.6783  50.462  2.4089 54.469  1.5406 -4.007038      2.859423  
1 1 1 -9  25 8  o 67.355  1.3433 45.106  1.2509  48.667  2.9168  42.432  2.1903  69.642  2.0942 65.067  1.6831 4.574203       2.686670  
1 1 1 -9  25 9  o 23.084  1.3069 5.3672  0.4229  5.0675  0.8959  5.6352  0.8011  22.465  1.9940 23.703  1.6898 -1.238592      2.613743  
1 1 1 -9  25 10 o 16.109  1.3689 2.6748  0.2915  2.2751  0.6964  2.9625  0.5014  15.030  2.3168 17.188  1.4587 -2.157721      2.737738  
1 1 1 -9  25 11 o 33.296  1.3595 11.154  0.6394  11.065  1.3121  11.238  1.2471  33.162  1.9783 33.431  1.8652 -0.2694206     2.718940  
1 1 1 -9  25 12 o 20.590  1.4060 4.2198  0.4003  4.7365  0.9420  3.8379  0.6961  21.656  2.1749 19.525  1.7825 2.130238       2.811980  
1 1 1 -9  25 13 o 36.001  1.5363 13.096  0.7739  13.530  1.7059  12.735  1.4166  36.509  2.3362 35.492  1.9957 1.017353       3.072567  
1 1 1 -9  25 14 o 43.393  1.8499 19.324  1.1247  18.614  2.4052  19.947  2.1126  42.559  2.8257 44.227  2.3884 -1.667458      3.699858  
1 1 1 -9  25 15 o 21.397  1.2027 4.6592  0.3616  5.1410  0.7121  4.1621  0.7347  22.545  1.5794 20.248  1.8143 2.296200       2.405435  
1 1 1 -9  25 16 o 8.8640  1.3553 0.7745  0.1509  1.1172  0.4367  0.5937  0.2305  10.223  2.1990 7.5050  1.5848 2.717947       2.710548  
1 1 1 -9  25 17 o 14.801  1.6231 2.2625  0.2686  2.4883  0.8562  2.1593  0.3914  15.018  2.9560 14.584  1.3417 0.4337301      3.246280  
1 1 1 -9  25 18 o 33.918  3.7131 15.184  1.5390  12.937  3.7893  16.721  2.5916  29.303  6.6211 38.533  3.3628 -9.229727      7.426124  
1 1 1 -9  25 19 o 5.5223  1.3777 0.2885  0.1353  0.2059  0.3105  0.3522  0.2397  5.2558  2.0486 5.7887  1.8426 -0.5328426     2.755373  
1 1 1 -9  25 20 o 5.6274  1.4214 0.3055  0.1295  0.3806  0.3791  0.2666  0.1966  6.1958  2.2994 5.0591  1.6717 1.136702       2.842799  
1 1 1 -9  25 21 o 6.6363  1.6465 0.4660  0.1584  0.8252  0.5413  0.3173  0.2240  7.9136  2.7676 5.3590  1.7842 2.554558       3.292908  
1 1 1 -9  26 1  o 89.220  3.4637 80.905  4.3685  79.043  8.5479  82.852  8.9347  88.186  4.8465 90.254  4.9498 -2.068428      6.927405  
1 1 1 -9  26 2  o 32.547  1.8235 10.648  0.8387  10.206  1.6814  11.089  1.6733  31.868  2.6380 33.225  2.5181 -1.356640      3.646936  
1 1 1 -9  26 3  o 9.7106  1.9263 0.9731  0.2747  1.0921  0.4784  0.8125  0.6453  10.226  2.3815 9.1952  3.0284 1.030964       3.852587  
1 1 1 -9  26 4  o 54.259  3.1237 29.691  2.3713  27.779  4.2974  32.044  5.2905  52.376  4.1024 56.141  4.7117 -3.765060      6.247443  
1 1 1 -9  26 5  f 30.135  1.7251 8.4980  0.6335  11.265  1.9968  7.2123  0.9280  33.445  2.9852 26.824  1.7297 6.621368       3.450123  
1 1 1 -9  26 6  o 64.055  2.1015 42.767  1.3909  38.090  4.8340  44.656  1.9528  61.341  3.9403 66.769  1.4624 -5.427773      4.202915  
1 1 1 -9  26 7  o 81.881  1.7140 68.215  1.8201  63.778  4.6711  71.048  2.9822  79.580  2.9348 84.182  1.7713 -4.601288      3.427937  
1 1 1 -9  26 8  o 53.019  1.6128 28.392  1.1658  27.457  2.7290  29.090  2.0352  52.207  2.6137 53.831  1.8904 -1.624245      3.225680  
1 1 1 -9  26 9  o 111.833 2.8937 129.347 3.9367  122.840 11.217  132.865 6.0655  108.930 5.1485 114.736 2.6433 -5.805229      5.787401  
1 1 1 -9  26 10 o 27.435  1.3050 7.4816  0.4954  8.2695  1.1591  6.8935  0.8652  28.668  2.0215 26.201  1.6510 2.466568       2.610044  
1 1 1 -9  26 11 o 32.292  1.3154 10.498  0.6005  10.191  1.1773  10.818  1.2256  31.811  1.8505 32.773  1.8699 -0.9613152     2.630761  
1 1 1 -9  26 12 o 7.4528  1.0386 0.5783  0.1055  0.5344  0.2094  0.6229  0.2128  7.1547  1.5101 7.7508  1.4263 -0.5960522     2.077164  
1 1 1 -9  26 13 o 64.040  4.4154 46.209  3.6568  46.626  9.4693  45.948  5.9575  62.529  7.5719 65.550  4.5442 -3.021168      8.830803  
1 1 1 -9  26 14 o 7.0199  1.3180 0.5116  0.1312  0.3061  0.3824  0.6190  0.1998  6.2002  2.3075 7.8396  1.2746 -1.639375      2.636082  
1 1 1 -9  26 15 o 19.098  1.6395 3.7186  0.3960  3.8995  1.0968  3.6164  0.6198  19.320  2.8385 18.876  1.6417 0.4435577      3.279060  
1 1 1 -9  26 16 o 20.185  2.0466 4.3203  0.4898  4.5235  1.4134  4.2125  0.7495  20.092  3.6522 20.277  1.8481 -0.1851044     4.093195  
1 1 1 -9  26 17 o 17.800  1.8772 3.4678  0.3968  3.2466  1.0971  3.5932  0.6216  16.893  3.3667 18.707  1.6614 -1.814167      3.754313  
1 1 1 -9  26 18 o 7.8388  1.4119 0.6814  0.1575  0.5173  0.3743  0.8006  0.2719  7.0149  2.3064 8.6627  1.6293 -1.647774      2.823824  
1 1 1 -9  26 19 o 13.141  1.4908 1.9119  0.2525  1.8570  0.6201  1.9496  0.4259  12.657  2.5390 13.625  1.5630 -0.9676323     2.981509  
1 1 1 -9  26 20 o 9.2926  1.5029 1.0186  0.1943  0.8557  0.4496  1.1425  0.3422  8.3291  2.5005 10.256  1.6681 -1.927080      3.005858  
1 1 1 -9  27 1  o 16.691  1.8239 2.5454  0.3821  1.9273  0.5648  3.8383  1.1813  13.860  2.0374 19.521  3.0257 -5.661195      3.647763  
1 1 1 -9  27 2  o 77.059  3.8148 60.765  4.1560  61.974  8.2697  59.544  8.3546  77.856  5.3109 76.261  5.4776 1.595329       7.629578  
1 1 1 -9  27 3  o 89.161  3.5106 81.669  3.3145  82.518  4.6630  79.584  11.461  90.599  2.5734 87.722  6.5326 2.876968       7.021253  
1 1 1 -9  27 4  o 55.176  2.1819 30.665  1.7021  31.768  3.4583  29.596  3.3516  56.154  3.0793 54.198  3.0920 1.955589       4.363767  
1 1 1 -9  27 5  o 164.896 3.8051 278.003 8.8339  275.725 16.722  280.554 18.727  164.377 5.0864 165.415 5.6607 -1.038239      7.610198  
1 1 1 -9  27 6  o 60.234  1.9588 35.985  0.8650  37.450  4.6378  35.649  1.0633  60.784  3.8150 59.684  0.8907 1.099197       3.917582  
1 1 1 -9  27 7  o 16.144  1.6590 2.7148  0.3215  2.4865  0.8809  2.8460  0.5064  15.440  2.9582 16.848  1.5027 -1.407565      3.317958  
1 1 1 -9  27 8  o 20.195  1.5917 4.0513  0.4040  4.3083  1.1402  3.9102  0.6258  20.650  2.7607 19.741  1.5851 0.9093018      3.183423  
1 1 1 -9  27 9  o 45.662  1.9860 21.429  1.1537  19.830  3.0454  22.404  1.8572  44.131  3.4504 47.194  1.9676 -3.062233      3.972020  
1 1 1 -9  27 10 f 44.115  1.6448 19.582  1.0066  20.520  2.3014  18.853  1.7892  44.999  2.5571 43.231  2.0694 1.768471       3.289579  
1 1 1 -9  27 11 o 32.040  1.3572 10.410  0.6039  9.8313  1.3282  10.893  1.1074  31.187  2.1294 32.894  1.6833 -1.707294      2.714339  
1 1 1 -9  27 12 o 24.280  1.7053 5.9343  0.4822  6.2124  1.5100  5.8038  0.7084  24.553  3.0750 24.007  1.4753 0.5464344      3.410629  
1 1 1 -9  27 13 o 6.3704  1.5049 0.3412  0.1564  -0.0384 0.5422  0.4951  0.2198  5.8748  2.5340 6.8661  1.6241 -0.9912219     3.009760  
1 1 1 -9  27 14 o 41.796  2.4621 18.324  1.3427  18.957  3.4971  17.930  2.1794  41.897  4.1735 41.695  2.6135 0.2011261      4.924239  
1 1 1 -9  27 15 o 41.096  6.1289 25.463  2.9776  25.512  9.0158  25.439  4.4459  35.130  11.311 47.062  4.7234 -11.93267      12.25787  
1 1 1 -9  27 16 o 22.641  1.8964 5.3244  0.5506  5.9723  1.5145  4.9543  0.8651  23.393  3.2372 21.889  1.9762 1.503994       3.792756  
1 1 1 -9  27 17 o 9.5387  1.7473 0.8918  0.1968  1.3960  0.6845  0.6883  0.2762  11.069  3.0122 8.0082  1.7717 3.061066       3.494612  
1 1 1 -9  27 18 o 15.276  1.7756 2.6759  0.3268  2.3186  0.8655  2.8926  0.5250  13.886  3.1827 16.666  1.5751 -2.779601      3.551117  
1 1 1 -9  27 19 o 17.115  2.4364 3.9068  0.5470  3.1702  1.3129  4.4329  0.9377  14.478  4.2554 19.751  2.3739 -5.272673      4.872757  
1 1 1 -9  27 20 o 5.7660  1.5312 0.2644  0.1202  0.7687  0.5112  0.1095  0.1571  7.7678  2.6922 3.7643  1.4593 4.003550       3.062316  
1 1 1 -9  28 1  o 73.738  2.9761 55.107  3.1010  58.611  6.3589  51.772  6.0525  76.031  4.1818 71.445  4.2358 4.586143       5.952248  
1 1 1 -9  28 2  o 91.973  3.7190 86.174  3.9472  85.633  5.7965  87.329  12.372  92.170  3.1445 91.776  6.7405 0.3938141      7.437912  
1 1 1 -9  28 3  o 36.277  2.0120 12.957  0.9696  14.733  2.5287  11.853  1.5725  38.204  3.3096 34.351  2.2889 3.852684       4.023977  
1 1 1 -9  28 4  o 80.322  3.5361 67.555  3.8132  75.613  6.7537  57.105  8.7580  86.317  3.9122 74.327  5.8916 11.99022       7.072155  
1 1 1 -9  28 5  o 34.267  2.6689 11.275  1.1425  9.7198  1.7144  14.382  3.4251  31.045  2.7612 37.489  4.5682 -6.444027      5.337868  
1 1 1 -9  28 6  o 148.693 3.9612 230.233 8.2969  236.510 15.970  223.445 17.268  151.121 5.2840 146.265 5.9030 4.855942       7.922451  
1 1 1 -9  28 7  o 25.247  1.5572 6.1542  0.4920  7.3810  1.4486  5.5232  0.7451  27.034  2.6793 23.461  1.5879 3.573009       3.114491  
1 1 1 -9  28 8  o 6.1539  1.4923 0.2041  0.0768  0.8132  0.5444  0.1041  0.0894  8.9642  2.7637 3.3436  1.1270 5.620651       2.984660  
1 1 1 -9  28 9  f 20.962  1.8813 4.0718  0.4548  5.6214  1.5656  3.4373  0.6410  23.442  3.3393 18.483  1.7341 4.958982       3.762679  
1 1 1 -9  28 10 o 35.952  1.8547 13.048  0.9178  13.799  2.1548  12.491  1.5986  36.777  2.9296 35.128  2.2754 1.648338       3.709464  
1 1 1 -9  28 11 o 37.452  2.3225 14.234  1.0553  15.377  3.1407  13.656  1.5894  38.218  4.1090 36.686  2.1662 1.531628       4.645028  
1 1 1 -9  28 12 o 23.276  1.7260 5.4152  0.5164  6.0169  1.4197  5.0712  0.8116  24.162  2.9379 22.389  1.8124 1.772755       3.451948  
1 1 1 -9  28 13 o 29.825  1.6672 9.0317  0.6868  9.8599  1.6091  8.4150  1.1981  30.925  2.6016 28.724  2.0856 2.200970       3.334317  
1 1 1 -9  28 14 o 31.946  2.0359 10.396  0.8294  12.182  2.3369  9.4134  1.2857  33.641  3.4733 30.252  2.1249 3.389469       4.071757  
1 1 1 -9  28 15 o 33.878  2.3773 12.186  1.0703  14.126  2.7813  10.973  1.7399  35.530  3.9140 32.226  2.6996 3.304337       4.754657  
1 1 1 -9  28 16 o 10.030  1.4645 1.0709  0.1733  1.0574  0.5303  1.0775  0.2575  9.7634  2.6488 10.297  1.2503 -0.5339708     2.929058  
1 1 1 -9  28 17 o 6.9130  1.4132 0.4607  0.1318  0.8202  0.3981  0.2827  0.1971  8.5849  2.2796 5.2412  1.6710 3.343673       2.826450  
1 1 1 -9  28 18 o 17.325  2.6472 3.8862  0.5738  4.0496  1.6203  3.7967  0.8883  16.244  4.7125 18.406  2.4131 -2.161972      5.294384  
1 1 1 -9  28 19 o 12.901  2.0017 2.0886  0.3425  2.3087  0.8430  1.9380  0.5770  13.030  3.2437 12.772  2.3465 0.2582912      4.003416  
1 1 1 -9  29 1  o 61.945  2.5393 38.896  2.2158  38.154  4.1929  39.728  4.6992  61.361  3.4166 62.528  3.7576 -1.167133      5.078653  
1 1 1 -9  29 2  o 26.489  1.9697 7.0954  0.7349  7.4258  1.4234  6.7429  1.5191  27.142  2.6223 25.837  2.9399 1.304628       3.939439  
1 1 1 -9  29 3  o 29.308  2.0773 8.6894  0.8592  8.9746  1.6792  8.3906  1.7595  29.813  2.8162 28.802  3.0545 1.010710       4.154601  
1 1 1 -9  29 4  o 67.044  4.2651 47.065  4.0412  48.300  8.3089  45.895  7.8679  67.854  6.1226 66.234  5.9394 1.619225       8.530152  
1 1 1 -9  29 5  o 50.726  2.8732 26.413  2.0328  27.428  3.7670  25.224  4.4155  51.902  3.6289 49.549  4.4556 2.352837       5.746452  
1 1 1 -9  29 6  o 60.861  3.0889 38.166  2.6466  36.047  5.4658  40.155  5.1312  59.120  4.6226 62.602  4.0983 -3.481560      6.177741  
1 1 1 -9  29 7  o 92.490  4.2335 91.125  5.5070  92.880  11.769  89.582  10.350  92.989  6.3279 91.991  5.6257 0.9981003      8.467051  
1 1 1 -9  29 8  o 69.828  3.4166 51.908  3.0314  47.898  7.9438  54.382  4.9021  66.773  5.9484 72.884  3.3629 -6.111603      6.833202  
1 1 1 -9  29 9  o 56.167  2.4121 31.261  1.5223  35.658  5.1214  29.401  2.1661  58.374  4.3868 53.961  2.0071 4.412247       4.824144  
1 1 1 -9  29 10 o 53.886  2.8712 30.708  1.6296  29.976  5.6176  31.007  2.2954  52.457  5.3544 55.315  2.0749 -2.857040      5.742367  
1 1 1 -9  29 11 o 41.898  2.1316 17.698  1.1763  20.131  3.1117  16.219  1.8911  43.913  3.5430 39.882  2.3709 4.031128       4.263117  
1 1 1 -9  29 12 o 6.1427  1.4692 0.3303  0.1259  0.4492  0.4380  0.2823  0.1766  7.0334  2.4868 5.2519  1.5653 1.781472       2.938454  
1 1 1 -9  29 13 o 41.412  3.2409 17.870  1.6562  24.917  5.1136  14.494  2.4496  45.924  5.5675 36.900  3.3193 9.024380       6.481881  
1 1 1 -9  29 14 o 15.692  1.5940 2.2375  0.2900  3.5845  1.0247  1.7059  0.4044  18.434  2.7793 12.949  1.5616 5.484833       3.187979  
1 1 1 -9  29 15 o 11.165  1.3940 1.1446  0.1895  1.9935  0.6181  0.7694  0.2732  13.803  2.2392 8.5274  1.6611 5.275190       2.788057  
1 1 1 -9  29 16 o 3.9357  1.2257 -0.0249 0.1159  -0.0577 0.3430  -0.0081 0.1749  4.5146  1.9813 3.3568  1.4435 1.157762       2.451382  
1 1 1 -9  29 17 o 15.521  2.1624 2.4945  0.3522  3.9195  1.3418  1.9874  0.4775  17.310  3.9600 13.732  1.7386 3.577381       4.324853  
1 1 1 -9  29 18 o 6.1918  1.4943 0.3553  0.1199  0.6242  0.4727  0.2639  0.1607  7.4190  2.5873 4.9646  1.4960 2.454429       2.988603  
1 1 1 -9  29 19 o 6.8065  1.8252 0.4666  0.1785  0.8625  0.7402  0.3407  0.2352  8.0707  3.1595 5.5422  1.8284 2.528515       3.650441  
1 1 1 -9  30 1  o 56.829  2.5179 32.800  2.0200  35.148  4.2366  30.660  3.8608  58.757  3.6052 54.901  3.5161 3.855682       5.035890  
1 1 1 -9  30 2  o 16.174  1.8805 2.6815  0.4133  2.6714  0.7518  2.6939  0.9181  16.284  2.3085 16.065  2.9690 0.2190361      3.760910  
1 1 1 -9  30 3  o 20.577  1.8343 4.0904  0.5071  5.3863  1.3318  3.2935  0.8190  23.072  2.8862 18.082  2.2647 4.989672       3.668666  
1 1 1 -9  30 4  o 47.109  3.2360 22.830  2.0877  23.461  4.9179  22.364  3.6276  47.466  5.1805 46.753  3.8795 0.7136726      6.472076  
1 1 1 -9  30 5  o 41.623  3.0185 17.897  1.7738  17.919  3.4361  17.875  3.6664  41.693  4.1207 41.552  4.4119 0.1418495      6.036995  
1 1 1 -9  30 6  o 26.019  2.3870 6.8892  0.8690  6.4742  1.5774  7.3983  1.9352  25.193  3.1306 26.846  3.6043 -1.652386      4.774051  
1 1 1 -9  30 7  o 14.240  1.9640 2.1138  0.3840  2.2776  0.7218  1.9276  0.8204  14.997  2.4064 13.482  3.1047 1.514597       3.928061  
1 1 1 -9  30 8  o 40.142  3.0108 16.889  1.7025  16.313  3.5348  17.424  3.2842  39.382  4.4879 40.902  4.0147 -1.520321      6.021564  
1 1 1 -9  30 9  o 26.606  1.4917 6.3822  0.4948  10.566  1.5702  4.4572  0.7225  32.200  2.4382 21.013  1.7192 11.18673       2.983344  
1 1 1 -9  30 10 o 48.780  2.1975 24.203  1.4526  27.089  3.6019  22.253  2.4344  50.942  3.5353 46.618  2.6110 4.323467       4.394959  
1 1 1 -9  30 11 o 24.722  1.6971 5.9617  0.5141  7.3884  1.5731  5.2691  0.7637  26.640  2.9525 22.804  1.6745 3.835365       3.394300  
1 1 1 -9  30 12 o 24.669  1.8192 6.1344  0.5648  6.9621  1.6141  5.6888  0.8689  25.703  3.1398 23.634  1.8382 2.068829       3.638351  
1 1 1 -9  30 13 o 19.131  1.2153 3.3612  0.2898  5.2560  0.9120  2.4787  0.4248  22.615  2.0163 15.646  1.3575 6.969185       2.430682  
1 1 1 -9  30 14 o 13.513  1.7274 1.8173  0.2524  2.3460  0.8876  1.6072  0.3527  14.457  3.1570 12.570  1.4030 1.886926       3.454752  
1 1 1 -9  30 15 o 15.397  1.6533 1.5165  0.2153  5.6012  1.3002  0.7057  0.2581  22.650  2.8701 8.1436  1.6421 14.50670       3.306618  
1 1 1 -9  30 16 o 15.039  2.0322 1.6338  0.2793  5.7704  1.5342  0.7132  0.3414  22.051  3.4786 8.0275  2.1020 14.02374       4.064353  
1 1 1 -9  30 17 o 7.4735  1.5393 0.5269  0.1396  1.0665  0.5099  0.3235  0.1922  9.4682  2.6100 5.4788  1.6328 3.989470       3.078671  
1 1 1 -9  30 18 o 10.324  2.6385 0.8750  0.2076  4.3849  1.7267  0.3955  0.2359  14.720  4.9540 5.9279  1.8176 8.791798       5.276912  
1 1 1 -9  31 1  o 8.1887  2.2607 0.2675  0.2753  -0.0505 0.3628  1.2678  1.1411  4.7659  2.0644 11.611  4.0225 -6.845456      4.521346  
1 1 1 -9  31 2  o 25.145  2.5307 6.5001  0.8955  5.7816  1.7929  7.2171  1.7889  23.717  3.7798 26.573  3.3661 -2.855946      5.061356  
1 1 1 -9  31 3  o 28.911  2.4473 8.5526  0.9994  8.8398  2.0747  8.2856  1.9281  29.364  3.5328 28.457  3.3878 0.9072399      4.894646  
1 1 1 -9  31 4  o 21.212  2.6577 4.5694  0.7374  3.9871  1.2038  5.4902  1.9033  19.778  3.0435 22.646  4.3578 -2.868172      5.315403  
1 1 1 -9  31 5  o 46.274  3.3578 22.459  2.1957  21.167  4.3004  23.806  4.4865  44.897  4.7892 47.651  4.7076 -2.754101      6.715521  
1 1 1 -9  31 6  f 19.315  1.9566 3.8067  0.5326  4.2040  1.0734  3.4154  1.0572  20.333  2.6395 18.297  2.8890 2.036041       3.913154  
1 1 1 -9  31 7  o 8.7508  2.0850 0.7168  0.3012  0.8417  0.4863  0.5137  0.7911  8.9797  2.5740 8.5219  3.2807 0.4578009      4.169929  
1 1 1 -9  31 8  o 23.130  2.1983 5.5199  0.7187  5.8088  1.4699  5.2436  1.4061  23.725  3.0979 22.536  3.1197 1.188610       4.396516  
1 1 1 -9  31 9  o 10.400  1.9924 1.0531  0.2973  1.8536  0.7726  0.5523  0.4833  13.154  3.0017 7.6458  2.6208 5.508607       3.984837  
1 1 1 -9  31 10 o 31.113  2.1904 8.1997  0.7102  15.610  2.9996  5.9011  0.9305  38.145  3.9318 24.081  1.9319 14.06324       4.380827  
1 1 1 -9  31 11 o 39.509  3.0281 15.813  1.3576  21.274  4.6680  13.574  1.9144  42.846  5.4475 36.171  2.6463 6.674454       6.056223  
1 1 1 -9  31 12 o 27.869  2.0884 7.7569  0.7176  9.9642  2.1867  6.6787  1.0682  30.269  3.6122 25.470  2.0970 4.798723       4.176729  
1 1 1 -9  31 13 o 33.026  2.9093 10.797  1.0303  17.536  3.9790  8.4418  1.3903  37.704  5.2766 28.349  2.4521 9.355661       5.818514  
1 1 1 -9  31 14 o 5.9799  1.4423 0.2671  0.1142  0.7040  0.4414  0.1147  0.1541  8.0826  2.4877 3.8771  1.4603 4.205498       2.884660  
1 1 1 -9  31 15 o 6.9880  1.5766 0.4031  0.1204  0.9067  0.5562  0.2640  0.1537  8.9687  2.7994 5.0072  1.4512 3.961536       3.153182  
1 1 1 -9  31 16 o 8.7267  1.6620 0.4338  0.1071  2.1925  0.8000  0.1621  0.1236  13.426  3.0484 4.0277  1.3254 9.397965       3.324045  
1 1 1 -9  31 17 o 10.185  2.4545 0.5596  0.1218  4.0245  1.5966  0.2733  0.1319  15.348  4.7331 5.0235  1.3023 10.32404       4.908980  
1 1 1 -9  31 18 o 5.7351  1.4559 0.2581  0.1054  0.8206  0.4670  0.0942  0.1361  7.9628  2.5754 3.5074  1.3586 4.455395       2.911772  
1 1 1 -9  32 1  o 34.599  2.7536 12.405  1.3428  13.218  2.6426  11.565  2.7300  35.813  3.6895 33.386  4.0886 2.426929       5.507148  
1 1 1 -9  32 2  o 38.386  3.1627 15.399  1.7158  15.905  3.5275  14.919  3.3409  38.980  4.5247 37.791  4.4203 1.189178       6.325497  
1 1 1 -9  32 3  o 16.717  2.0123 2.8649  0.4607  3.5898  1.0193  2.2671  0.8407  18.783  2.7135 14.651  2.9724 4.131426       4.024698  
1 1 1 -9  32 4  o 57.891  4.6094 36.870  3.7438  42.515  8.2961  32.228  6.8228  61.715  6.7214 54.068  6.3095 7.647095       9.218834  
1 1 1 -9  32 5  f 13.979  1.8130 2.0406  0.3476  2.5294  0.7119  1.5742  0.6793  15.789  2.2543 12.170  2.8402 3.619008       3.626084  
1 1 1 -9  32 6  o 8.1283  1.7743 0.6367  0.1997  0.5705  0.2960  0.7739  0.6132  7.3782  1.9689 8.8784  2.9522 -1.500156      3.548513  
1 1 1 -9  32 7  o 34.963  3.6457 13.357  1.7958  14.855  3.6471  11.903  3.5380  37.026  4.9251 32.901  5.3767 4.124882       7.291463  
1 1 1 -9  32 8  o 29.199  2.2510 8.8509  0.9099  8.7393  1.6238  8.9931  2.0697  29.120  2.7882 29.277  3.5347 -0.1571083     4.501986  
1 1 1 -9  32 9  f 15.179  1.6828 2.4110  0.3484  2.8758  0.7063  1.9586  0.6876  16.788  2.1035 13.570  2.6272 3.217842       3.365508  
1 1 1 -9  32 10 o 23.620  2.4780 5.9674  0.8259  6.2097  1.6203  5.7156  1.6844  24.175  3.3512 23.066  3.6513 1.108425       4.956063  
1 1 1 -9  32 11 o 16.436  1.5829 2.3415  0.2603  3.9384  1.1232  1.8597  0.3389  19.305  2.9090 13.566  1.2489 5.739021       3.165742  
1 1 1 -9  32 12 o 33.918  4.6392 12.654  1.5978  25.883  6.6037  8.4320  2.1078  40.410  8.4453 27.427  3.8426 12.98311       9.278424  
1 1 1 -9  32 13 f 4.2703  1.2263 0.0971  0.0764  0.1825  0.3497  0.0732  0.0978  5.4340  2.1583 3.1065  1.1650 2.327558       2.452642  
1 1 1 -9  32 14 o 11.224  1.8804 1.0601  0.1889  2.2719  0.9702  0.7671  0.2346  13.790  3.5083 8.6588  1.3546 5.131298       3.760774  
1 1 1 -9  32 15 o 11.335  1.9177 0.9058  0.1785  3.3119  1.0945  0.4370  0.2133  16.333  3.4566 6.3376  1.6622 9.995115       3.835454  
1 1 1 -9  32 16 o 10.173  2.6929 0.3527  0.0998  5.2198  1.9636  0.0921  0.1051  17.047  5.2474 3.2992  1.2131 13.74758       5.385818  
1 1 1 -9  32 17 f 8.4874  1.9196 0.5081  0.1196  2.2005  0.9311  0.2586  0.1372  12.112  3.5907 4.8624  1.3591 7.250083       3.839258  
1 1 1 -9  33 1  o 53.153  4.0710 31.058  3.0537  32.826  6.4230  29.456  5.8214  54.474  5.8955 51.833  5.6155 2.640892       8.141947  
1 1 1 -9  33 2  o 42.421  3.6851 19.478  2.2000  20.259  4.7098  18.793  4.1285  43.050  5.4702 41.792  4.9393 1.257553       7.370189  
1 1 1 -9  33 3  o 11.674  1.7242 1.4215  0.2813  1.7969  0.5809  1.0690  0.5455  13.303  2.1835 10.046  2.6691 3.257099       3.448432  
1 1 1 -9  33 4  o 36.927  4.0786 15.062  1.9682  16.689  4.9263  13.981  3.2779  37.690  6.7823 36.163  4.5321 1.526947       8.157202  
1 1 1 -9  33 5  o 46.981  5.5293 26.832  3.5847  30.146  7.4762  23.779  6.8869  50.313  7.4296 43.649  8.1911 6.664742       11.05860  
1 1 1 -9  33 6  o 41.706  3.8596 19.241  2.2648  20.863  4.8998  17.847  4.2113  43.164  5.6758 40.247  5.2318 2.916924       7.719189  
1 1 1 -9  33 7  o 36.585  3.5361 14.954  1.8143  15.155  3.4111  14.726  3.8755  37.148  4.5913 36.023  5.3793 1.124817       7.072219  
1 1 1 -9  33 8  o 37.840  3.7104 16.117  1.9809  17.401  3.9878  14.850  3.9360  39.494  5.0487 36.185  5.4387 3.308746       7.420815  
1 1 1 -9  33 9  o 29.876  2.8835 9.8079  1.2121  11.324  2.5301  8.4134  2.3267  32.187  3.9303 27.564  4.2204 4.622574       5.767047  
1 1 1 -9  33 10 o 22.049  2.6842 5.3901  0.8203  5.6256  1.6790  5.1651  1.6040  22.688  3.7001 21.409  3.8896 1.279001       5.368402  
1 1 1 -9  33 11 o 10.027  2.1787 0.9485  0.3366  0.3574  0.5348  1.9522  0.9083  6.9442  2.6924 13.110  3.4262 -6.165729      4.357475  
1 1 1 -9  33 12 o 18.447  1.5410 3.0831  0.3169  5.0385  1.1848  2.3693  0.4325  21.654  2.7359 15.241  1.4190 6.413374       3.081973  
1 1 1 -9  33 13 o 12.021  1.5801 1.3677  0.1966  2.0827  0.7626  1.1194  0.2648  13.561  2.8966 10.482  1.2633 3.078861       3.160129  
1 1 1 -9  33 14 o 5.3068  1.2412 0.2250  0.0849  0.5438  0.3261  0.1128  0.1148  7.0499  2.1321 3.5636  1.2716 3.486345       2.482468  
1 1 1 -9  33 15 o 9.6023  1.6919 0.8408  0.1537  1.6530  0.7410  0.6283  0.1940  11.414  3.1466 7.7910  1.2448 3.622671       3.383882  
1 1 1 -9  33 16 o 9.4145  2.3922 0.6760  0.1677  3.2549  1.4254  0.3321  0.1901  13.352  4.5010 5.4767  1.6221 7.875650       4.784384  
1 1 1 -9  34 1  o 28.723  2.8825 8.7151  1.1612  9.0054  2.5281  8.4684  2.1476  29.053  4.3508 28.392  3.7821 0.6611595      5.764922  
1 1 1 -9  34 2  o 33.352  2.9254 11.774  1.3758  12.553  2.9216  11.081  2.6002  34.337  4.2544 32.367  4.0166 1.969208       5.850890  
1 1 1 -9  34 3  o 8.6181  1.6655 0.7813  0.2087  0.8469  0.4327  0.7202  0.4032  8.9496  2.3767 8.2866  2.3339 0.6629925      3.331060  
1 1 1 -9  34 4  o 45.530  4.7631 24.880  2.6667  25.848  4.3660  23.361  6.8516  48.842  4.4696 42.219  8.4126 6.622875       9.526249  
1 1 1 -9  34 5  o 39.759  3.9488 18.396  2.1107  21.696  4.1256  14.940  4.3218  44.376  4.6485 35.142  6.3847 9.233936       7.897635  
1 1 1 -9  34 6  o 12.996  1.9806 1.7256  0.3704  2.9835  0.8693  0.7917  0.6454  17.025  2.5530 8.9672  3.0287 8.057494       3.961182  
1 1 1 -9  34 7  o 5.1234  1.3997 0.1388  0.1523  0.3021  0.2752  -0.0636 0.3409  5.7091  1.9756 4.5377  1.9834 1.171402       2.799434  
1 1 1 -9  34 8  o 13.228  1.8709 1.8922  0.3408  2.3016  0.6606  1.4560  0.7038  14.937  2.2114 11.520  3.0185 3.416938       3.741878  
1 1 1 -9  34 9  o 13.980  2.1099 2.0923  0.4150  3.0054  0.9230  1.3462  0.7542  16.899  2.7309 11.062  3.2169 5.836638       4.219739  
1 1 1 -9  34 10 f 32.778  5.3936 16.731  2.5227  18.816  4.5584  14.148  5.6490  37.941  6.0071 27.614  8.9598 10.32726       10.78716  
1 1 1 -9  34 11 o 10.201  2.0372 1.1503  0.3039  1.3556  0.6791  0.9839  0.5501  10.961  3.0081 9.4408  2.7480 1.520123       4.074362  
1 1 1 -9  34 12 o 4.7841  1.2097 0.1529  0.0523  0.3452  0.3608  0.1203  0.0612  6.1773  2.2495 3.3909  0.8906 2.786357       2.419375  
1 1 1 -9  34 13 o 8.2658  1.2343 0.6144  0.0926  1.0007  0.4364  0.5103  0.1176  9.4274  2.3256 7.1043  0.8278 2.323056       2.468584  
1 1 1 -9  34 14 o 13.837  1.7693 1.8938  0.2341  2.9989  0.9914  1.5522  0.3065  15.419  3.3103 12.255  1.2507 3.164425       3.538695  
1 1 1 -9  34 15 o 11.026  2.4581 1.0782  0.1787  3.3436  1.6256  0.7983  0.2008  13.279  4.7810 8.7726  1.1447 4.506039       4.916121  
1 1 1 -9  34 16 o 8.0608  1.8877 0.8510  0.2469  0.7895  0.4364  0.9313  0.5688  7.8506  2.4847 8.2709  2.8425 -0.4203181     3.775346  
1 1 1 -9  35 1  o 24.417  2.3484 6.2200  0.8055  7.0643  1.7700  5.5149  1.4781  25.892  3.4182 22.942  3.2213 2.949448       4.696899  
1 1 1 -9  35 2  o 17.154  1.6317 2.9541  0.3880  3.6176  0.9166  2.4671  0.6729  18.767  2.4420 15.542  2.1647 3.224759       3.263358  
1 1 1 -9  35 3  o 19.378  2.7786 4.1348  0.7347  4.1688  1.4945  4.1020  1.4451  19.435  3.9820 19.321  3.8764 0.1138191      5.557269  
1 1 1 -9  35 4  o 7.5660  1.7690 0.5649  0.2198  0.6130  0.4572  0.5204  0.4235  7.8210  2.5491 7.3110  2.4533 0.5100307      3.537914  
1 1 1 -9  35 5  o 25.571  2.8760 7.1461  1.0398  6.8970  2.0490  7.4027  2.1110  25.112  4.0796 26.030  4.0549 -0.9178448     5.751966  
1 1 1 -9  35 6  o 27.897  3.0173 8.7857  1.1543  9.8607  2.3045  7.7069  2.3125  30.020  3.8383 25.775  4.6567 4.245295       6.034637  
1 1 1 -9  35 7  o 12.255  1.4799 1.6018  0.2427  1.8553  0.4526  1.3088  0.5231  13.493  1.6772 11.018  2.4387 2.475386       2.959796  
1 1 1 -9  35 8  o 9.2687  1.7319 0.8733  0.2058  0.7415  0.3079  1.1390  0.6207  8.3392  1.8894 10.198  2.9032 -1.859038      3.463842  
1 1 1 -9  35 9  f 17.609  2.3169 3.4756  0.5549  3.4218  1.0644  3.5341  1.1592  17.530  3.1505 17.688  3.3980 -0.1582394     4.633767  
1 1 1 -9  35 10 o 13.738  2.2796 2.1824  0.4334  2.3874  0.7864  1.9307  0.9654  14.669  2.7812 12.806  3.6126 1.862439       4.559213  
1 1 1 -9  35 11 o 12.003  1.7881 1.6519  0.3131  2.5845  0.6156  0.6868  0.6372  15.719  1.9583 8.2880  2.9923 7.430821       3.576127  
1 1 1 -9  35 12 o 8.7532  2.1578 0.8463  0.3299  0.9484  0.6211  0.7306  0.7036  9.0980  2.9711 8.4085  3.1300 0.6894636      4.315575  
1 1 1 -9  35 13 o 5.5147  1.4989 0.2460  0.1639  0.3099  0.2778  0.1541  0.3997  5.5948  1.9802 5.4346  2.2508 0.1602731      2.997889  
1 1 1 -9  35 14 o 8.5604  2.0524 0.8849  0.2885  0.9341  0.4465  0.7949  0.8155  8.8233  2.4467 8.2975  3.2960 0.5257845      4.104859  
1 1 1 -9  35 15 o 9.9807  2.1720 1.3968  0.3392  1.4640  0.5868  1.3048  0.8038  10.579  2.7489 9.3827  3.3635 1.196080       4.343936  
1 1 1 -9  36 1  o 22.930  3.9128 6.3115  1.2680  3.9953  2.2352  9.3479  2.9302  18.020  5.6089 27.840  5.4570 -9.820541      7.825531  
1 1 1 -9  36 2  f 17.486  2.7312 3.4270  0.6548  4.0123  1.4275  2.9310  1.2095  18.861  3.9152 16.111  3.8090 2.749882       5.462331  
1 1 1 -9  36 3  o 34.289  5.1320 15.874  2.3477  15.747  3.9806  16.057  5.7229  36.313  5.4809 32.265  8.6781 4.048141       10.26402  
1 1 1 -9  36 4  o 26.176  2.9417 7.7325  1.0544  8.3821  2.0523  7.0462  2.1685  27.718  3.7021 24.634  4.5727 3.084568       5.883471  
1 1 1 -9  36 5  o 29.188  3.4518 10.124  1.3517  12.466  2.6666  7.7164  2.7412  33.529  3.9767 24.848  5.6431 8.680347       6.903548  
1 1 1 -9  36 6  o 29.819  3.8532 10.935  1.5454  10.785  2.7456  11.128  3.5355  30.596  4.4869 29.041  6.2655 1.555029       7.706390  
1 1 1 -9  36 7  o 4.7894  1.3863 0.0957  0.1471  0.1091  0.2608  0.0783  0.3373  4.6064  1.8512 4.9724  2.0641 -0.3660383     2.772677  
1 1 1 -9  36 8  o 13.266  2.3847 2.0232  0.4622  2.7049  0.9369  1.3595  0.9121  15.521  3.1278 11.010  3.6005 4.511570       4.769318  
1 1 1 -9  36 9  o 7.5310  1.7880 0.5544  0.2020  0.4601  0.3051  0.7394  0.5979  6.6249  2.0744 8.4372  2.9129 -1.812286      3.576066  
1 1 1 -9  36 10 o 7.3662  1.8883 0.5000  0.2447  0.3140  0.4083  0.7784  0.6110  6.1952  2.3645 8.5373  2.9448 -2.342122      3.776574  
1 1 1 -9  36 11 o 16.191  3.0827 3.6165  0.7362  4.1288  1.3714  3.0228  1.5895  17.956  3.9269 14.426  4.7531 3.530375       6.165412  
1 1 1 -9  36 12 o 17.337  3.7656 5.1855  1.0229  5.8904  2.0737  4.4993  2.0186  18.778  5.2942 15.897  5.3563 2.880960       7.531176  
1 1 1 -9  36 13 o 6.9560  1.8660 0.4963  0.2520  0.3713  0.4690  0.6414  0.5445  6.3807  2.5105 7.5314  2.7615 -1.150609      3.732041  
1 1 1 -9  36 14 o 8.0709  2.1173 0.8251  0.3084  0.7958  0.4835  0.8767  0.8517  7.9367  2.6215 8.2050  3.3255 -0.2683587     4.234518  
1 1 1 -9  37 1  o 11.922  1.7457 1.5088  0.2906  2.0633  0.6266  1.0292  0.5420  14.112  2.2201 9.7317  2.6945 4.379878       3.491345  
1 1 1 -9  37 2  o 4.0853  1.2009 0.0476  0.1082  0.0917  0.1708  -0.0286 0.2948  3.8698  1.5174 4.3008  1.8618 -0.4309533     2.401824  
1 1 1 -9  37 3  o 21.954  2.9345 5.5596  0.8866  6.3627  1.7553  4.7400  1.7915  24.011  3.6552 19.897  4.5918 4.114538       5.868989  
1 1 1 -9  37 4  o 15.648  2.0683 2.6580  0.4480  2.9778  0.9245  2.3575  0.8691  16.737  2.7618 14.558  3.0796 2.179091       4.136615  
1 1 1 -9  37 5  o 11.032  1.7486 1.3122  0.2669  1.7947  0.5931  0.9172  0.4854  12.895  2.3893 9.1692  2.5539 3.726035       3.497263  
1 1 1 -9  37 6  o 25.680  4.4361 9.3347  1.6153  11.127  3.2824  7.5978  3.1804  28.746  5.9118 22.614  6.6157 6.132042       8.872273  
1 1 1 -9  37 7  o 7.9998  1.6547 0.6915  0.1972  0.6896  0.3551  0.6939  0.4436  7.9671  2.1703 8.0324  2.4985 -0.6532478E-01 3.309445  
1 1 1 -9  37 8  o 23.072  4.7271 8.5294  1.6618  9.9844  3.3411  7.0896  3.3061  25.587  6.5111 20.557  6.8549 5.029947       9.454279  
1 1 1 -9  37 9  o 18.308  5.4808 8.9204  2.4269  7.7188  4.2660  10.506  5.6296  18.053  7.3990 18.564  8.0876 -0.5108547     10.96152  
1 1 1 -9  37 10 o 7.1368  1.5564 0.4658  0.1983  1.0263  0.4406  0.0071  0.3605  9.5046  2.3320 4.7689  2.0617 4.735668       3.112748  
1 1 1 -9  37 11 o 7.5479  1.8818 0.6275  0.2476  0.5873  0.4461  0.6776  0.5566  7.2932  2.5163 7.8026  2.7988 -0.5093684     3.763644  
1 1 1 -9  37 12 o 8.8283  2.0848 0.9599  0.3188  1.3112  0.6370  0.6078  0.6382  10.127  2.9601 7.5296  2.9366 2.597412       4.169632  
1 1 1 -9  37 13 o 5.7619  1.3936 0.3535  0.1353  0.4081  0.2142  0.2600  0.3671  6.0043  1.7043 5.5195  2.2054 0.4848132      2.787174  
1 1 1 -9  38 1  o 9.1575  1.5415 0.8991  0.1938  0.8176  0.3429  1.0051  0.4458  8.7159  2.0072 9.5992  2.3401 -0.8833942     3.083064  
1 1 1 -9  38 2  o 9.9588  1.8023 1.1123  0.2616  1.3950  0.4564  0.7326  0.6129  11.422  2.0746 8.4960  2.9477 2.925678       3.604592  
1 1 1 -9  38 3  o 17.274  3.1577 3.6861  0.7763  3.6217  1.4909  3.7561  1.6197  17.207  4.3320 17.340  4.5955 -0.1329556     6.315424  
1 1 1 -9  38 4  o 8.1423  1.3199 0.7071  0.1515  0.4441  0.2808  1.0154  0.3291  6.4996  1.9812 9.7850  1.7444 -3.285433      2.639709  
1 1 1 -9  38 5  o 12.475  2.0672 1.7601  0.3589  1.9973  0.7460  1.5401  0.6917  13.313  2.8830 11.637  2.9633 1.675709       4.134307  
1 1 1 -9  38 6  o 11.837  1.9713 1.5408  0.3215  2.1080  0.7520  1.1174  0.5615  13.694  2.8409 9.9788  2.7337 3.715451       3.942530  
1 1 1 -9  38 7  o 12.971  2.5920 1.9396  0.4600  2.8988  1.2810  1.4023  0.7177  15.015  4.1360 10.927  3.1254 4.088632       5.184054  
1 1 1 -9  38 8  o 5.1598  1.4669 0.1346  0.1513  0.0012  0.2378  0.3681  0.4162  3.9207  1.6843 6.3989  2.4022 -2.478203      2.933885  
1 1 1 -9  38 9  o 11.921  2.5003 1.8094  0.4414  2.1577  1.0446  1.5545  0.7644  12.689  3.8115 11.154  3.2371 1.535318       5.000690  
1 1 1 -9  38 10 o 11.765  2.4160 1.7770  0.4344  2.7063  1.0091  1.0747  0.7626  14.265  3.5475 9.2642  3.2807 5.001178       4.831908  
1 1 1 -9  38 11 o 6.7819  1.7507 0.4985  0.2139  0.4752  0.3675  0.5309  0.5117  6.5483  2.2815 7.0154  2.6560 -0.4671454     3.501355  
1 1 1 -9  38 12 f 9.9537  1.9905 1.3304  0.2939  1.4567  0.4529  1.0969  0.8375  11.136  2.1100 8.7713  3.3758 2.364822       3.980949  
1 1 1 -9  39 1  o 11.649  2.1766 1.4422  0.3288  1.1000  0.4975  2.1089  0.9693  9.9536  2.5005 13.345  3.5634 -3.391780      4.353160  
1 1 1 -9  39 2  o 12.271  2.1450 1.7406  0.3761  2.1076  0.7169  1.3356  0.7912  13.765  2.7002 10.778  3.3337 2.987405       4.290009  
1 1 1 -9  39 3  o 8.5920  1.5606 0.8204  0.1887  0.9409  0.3133  0.6380  0.4743  9.3963  1.7322 7.7877  2.5963 1.608632       3.121130  
1 1 1 -9  39 4  o 10.053  1.9277 1.1485  0.2803  1.1783  0.5885  1.1214  0.5353  10.155  2.8061 9.9513  2.6439 0.2032824      3.855415  
1 1 1 -9  39 5  o 8.1301  1.7237 0.7213  0.2066  0.6492  0.3471  0.8273  0.5103  7.6739  2.1665 8.5862  2.6815 -0.9122796     3.447337  
1 1 1 -9  39 6  o 5.6835  1.4472 0.3031  0.1482  0.2978  0.2761  0.3092  0.3198  5.5735  1.9739 5.7934  2.1170 -0.2199302     2.894449  
1 1 1 -9  39 7  o 17.993  4.8312 7.6214  1.7278  11.310  3.9016  4.6895  3.1012  21.379  7.4351 14.607  6.1711 6.772046       9.662456  
1 1 1 -9  39 8  f 7.0452  1.5712 0.5455  0.1807  0.7225  0.3579  0.3649  0.3650  7.9596  2.1836 6.1309  2.2597 1.828648       3.142351  
1 1 1 -9  39 9  o 10.874  2.0798 1.5159  0.3361  1.7664  0.5659  1.1495  0.8280  12.320  2.3817 9.4275  3.4103 2.892191       4.159650  
1 1 1 -9  39 10 o 12.496  3.7530 4.1660  1.1561  4.3762  2.4954  3.9845  2.1541  12.393  5.3917 12.599  5.2221 -0.2061243     7.506054  
1 1 1 -9  39 11 o 6.2386  1.7424 0.3559  0.1679  0.2221  0.2243  0.7539  0.6671  4.7863  1.7701 7.6910  3.0018 -2.904706      3.484869  
1 1 1 -9  40 1  o 10.158  1.9410 1.1989  0.2870  1.3245  0.5600  1.0667  0.5889  10.733  2.6264 9.5826  2.8586 1.150773       3.881963  
1 1 1 -9  40 2  o 11.660  1.6982 1.5294  0.2708  1.4208  0.5285  1.6435  0.5553  11.211  2.4255 12.110  2.3774 -0.8989162     3.396382  
1 1 1 -9  40 3  o 7.1523  1.5092 0.5523  0.1609  0.4542  0.2801  0.6848  0.3782  6.4801  1.9794 7.8246  2.2788 -1.344589      3.018462  
1 1 1 -9  40 4  o 9.9488  1.8737 1.1606  0.2785  1.5442  0.5585  0.7790  0.5556  11.602  2.4794 8.2956  2.8101 3.306312       3.747479  
1 1 1 -9  40 5  o 14.433  2.9132 2.8996  0.6120  3.0473  1.5208  2.8000  1.0240  14.086  4.6493 14.779  3.5117 -0.6934357     5.826427  
1 1 1 -9  40 6  o 9.6189  2.1606 1.1123  0.3449  1.6474  0.7363  0.6408  0.6489  11.437  3.1293 7.8008  2.9799 3.636272       4.321143  
1 1 1 -9  40 7  o 5.4697  1.4117 0.2418  0.1062  0.1407  0.1419  0.5425  0.4220  3.9309  1.4128 7.0085  2.4446 -3.077658      2.823475  
1 1 1 -9  40 8  o 5.0741  1.4948 0.1411  0.1325  0.0428  0.1805  0.4125  0.4983  3.5904  1.5013 6.5577  2.5853 -2.967290      2.989607  
1 1 1 -9  40 9  o 4.6264  1.2226 0.1695  0.1087  0.0400  0.1882  0.3466  0.2572  3.6188  1.5241 5.6340  1.9121 -2.015199      2.445198  
1 1 1 -9  40 10 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -9  41 1  o 10.242  3.3487 0.0000  0.0000  ?       ?       1.3472  0.7890  ?       ?      10.242  3.3487 ?              ?         
1 1 1 -9  41 2  o 5.8250  1.1515 0.3445  0.1066  0.6158  0.2396  0.1272  0.1920  7.4926  1.6440 4.1575  1.6129 3.335093       2.303037  
1 1 1 -9  41 3  o 4.8985  1.2923 0.1730  0.1010  0.0592  0.1441  0.4397  0.3378  3.3923  1.3708 6.4047  2.1911 -3.012327      2.584524  
1 1 1 -9  41 4  o 8.6014  1.8215 0.8770  0.2457  1.1436  0.5016  0.6210  0.4818  9.7781  2.5418 7.4246  2.6097 2.353482       3.643026  
1 1 1 -9  41 5  o 3.4427  0.9863 0.0619  0.0701  0.0815  0.1095  0.0270  0.1949  3.2430  1.2284 3.6424  1.5434 -0.3993106     1.972532  
1 1 1 -9  41 6  o 8.6043  2.0476 0.9434  0.2979  1.0633  0.5705  0.8124  0.6236  9.1071  2.8334 8.1015  2.9567 1.005601       4.095202  
1 1 1 -9  41 7  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -9  41 8  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -9  42 1  o 7.7783  2.3005 0.0000  0.0000  ?       ?       0.7219  0.3825  ?       ?      7.7783  2.3005 ?              ?         
1 1 1 -9  42 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -9  42 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -9  42 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -9  42 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -9  42 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -9  43 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -9  43 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -8  0  1  o 306.797 5.0452 933.140 17.669  980.084 56.983  912.041 25.610  311.853 9.1537 301.742 4.2456 0.000000       0.000000  
1 1 1 -8  0  2  o 296.629 3.0595 880.249 12.772  903.660 27.224  859.558 24.059  300.315 4.5349 292.942 4.1083 0.000000       0.000000  
1 1 1 -8  0  3  o 88.945  3.4237 80.436  4.0694  77.105  9.7803  82.810  6.9693  87.177  5.6582 90.713  3.8564 0.000000       0.000000  
1 1 1 -8  0  4  o 32.932  2.9788 11.213  1.3606  11.275  2.5837  11.144  2.8743  32.837  4.0344 33.027  4.3837 -0.000000      0.000000  
1 1 1 -8  0  5  o 5.4214  2.2886 0.1713  0.3104  -0.6246 1.0810  0.4919  0.4354  5.0617  3.4770 5.7812  2.9769 -0.000000      0.000000  
1 1 1 -8  0  6  o 70.216  3.4468 50.082  3.3878  47.871  6.6775  52.359  6.8765  68.611  4.9169 71.820  4.8318 0.000000       0.000000  
1 1 1 -8  0  7  o 74.971  4.5907 55.846  4.5779  47.942  7.5077  68.195  11.731  68.494  5.5516 81.448  7.3128 -0.000000      0.000000  
1 1 1 -8  0  8  o 122.510 3.2349 150.901 5.5856  146.221 10.943  155.781 11.409  120.566 4.5524 124.454 4.5972 -0.000000      0.000000  
1 1 1 -8  0  9  o 27.551  2.1911 7.6234  0.8039  6.2986  1.3320  9.6401  2.0277  24.631  2.7641 30.471  3.4005 -0.000000      0.000000  
1 1 1 -8  0  10 o 171.051 3.4195 294.061 8.2077  296.497 17.566  291.924 15.406  171.658 5.1267 170.443 4.5265 -0.000000      0.000000  
1 1 1 -8  0  11 o 8.8170  2.7005 0.8811  0.4714  -0.3029 0.9722  1.9958  0.9153  5.1718  3.4692 12.462  4.1395 0.000000       0.000000  
1 1 1 -8  0  12 o 146.916 4.0985 217.080 7.9862  212.145 13.229  224.596 20.151  145.128 4.5676 148.703 6.8063 -0.000000      0.000000  
1 1 1 -8  0  13 o 101.846 3.8002 103.560 5.1320  115.020 13.164  96.238  8.4110  106.131 6.2470 97.561  4.3290 0.000000       0.000000  
1 1 1 -8  0  14 o 49.340  2.2818 24.595  1.5269  25.608  3.6223  23.856  2.6394  50.118  3.6526 48.562  2.7357 0.000000       0.000000  
1 1 1 -8  0  15 o 191.404 4.0551 370.741 10.952  380.965 21.926  360.538 21.881  194.077 5.6595 188.732 5.8091 0.000000       0.000000  
1 1 1 -8  0  16 f 40.015  2.5082 16.368  1.3517  16.962  3.2024  15.933  2.3391  40.501  4.0260 39.528  2.9927 0.000000       0.000000  
1 1 1 -8  0  17 o 51.393  2.3537 26.870  1.6947  27.709  3.3656  26.019  3.4136  52.232  3.2477 50.554  3.4077 0.000000       0.000000  
1 1 1 -8  0  18 o 6.1535  2.4223 0.3471  0.3421  0.7189  0.4949  -0.4853 1.1080  6.9956  3.2322 5.3113  3.6086 -0.000000      0.000000  
1 1 1 -8  0  19 o 32.741  1.9511 11.002  0.8761  10.937  1.5857  11.082  1.9578  32.723  2.4502 32.758  3.0370 -0.000000      0.000000  
1 1 1 -8  0  20 f 14.228  2.3419 2.0495  0.3463  1.5242  0.4912  3.3051  1.1741  11.665  2.3788 16.791  4.0347 -0.000000      0.000000  
1 1 1 -8  0  21 o 28.727  1.5294 8.3571  0.8735  8.3571  0.8735  8.3571  0.8735  28.727  1.5294 28.727  1.5294 -0.000000      0.000000  
1 1 1 -8  0  22 o 13.570  2.2197 1.9815  0.5612  1.9815  0.5612  1.9815  0.5612  13.570  2.2197 13.570  2.2197 0.000000       0.000000  
1 1 1 -8  0  23 o 4.9061  2.6045 0.3620  0.3406  0.3620  0.3406  0.3620  0.3406  4.9061  2.6045 4.9061  2.6045 0.000000       0.000000  
1 1 1 -8  0  24 o 19.437  3.4028 4.3209  1.2106  4.3209  1.2106  4.3209  1.2106  19.437  3.4028 19.437  3.4028 -0.000000      0.000000  
1 1 1 -8  0  25 o 9.4857  2.6168 1.1348  0.4287  1.1348  0.4287  1.1348  0.4287  9.4857  2.6168 9.4857  2.6168 0.000000       0.000000  
1 1 1 -8  0  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -8  1  1  o 214.609 2.0488 460.802 5.9612  462.552 14.334  459.556 10.206  214.921 3.3346 214.297 2.3812 0.6243744      4.097532  
1 1 1 -8  1  2  o 86.675  1.8580 73.366  2.0595  82.376  5.7476  68.334  3.2097  90.704  3.1683 82.645  1.9418 8.059349       3.716023  
1 1 1 -8  1  3  o 48.687  2.4702 23.889  1.5723  23.090  4.0249  24.401  2.5804  47.999  4.1927 49.376  2.6130 -1.376823      4.940311  
1 1 1 -8  1  4  o 161.911 2.5172 264.146 4.6665  258.356 14.699  266.840 6.8370  160.516 4.5786 163.306 2.0933 -2.789780      5.034479  
1 1 1 -8  1  5  o 192.174 2.0558 369.301 5.4805  373.516 12.406  365.965 9.8178  193.131 3.2117 191.217 2.5672 1.913971       4.111637  
1 1 1 -8  1  6  o 87.694  2.8621 77.064  3.3936  77.025  5.7885  77.119  8.2027  87.700  3.3002 87.688  4.6772 0.1148224E-01  5.724270  
1 1 1 -8  1  7  o 292.871 2.2716 860.779 9.2518  843.101 20.542  875.266 16.833  290.079 3.5407 295.663 2.8467 -5.583282      4.543199  
1 1 1 -8  1  8  o 20.916  1.3681 4.3206  0.3998  5.3454  0.9025  3.5057  0.7177  23.113  1.9524 18.718  1.9171 4.395023       2.736222  
1 1 1 -8  1  9  o 44.305  1.9116 18.778  1.0668  16.595  1.6190  22.994  3.1279  40.718  1.9881 47.892  3.2656 -7.173672      3.823128  
1 1 1 -8  1  10 o 173.598 2.2866 302.819 5.5484  309.257 10.275  295.261 12.062  175.652 2.9247 171.543 3.5158 4.109314       4.573244  
1 1 1 -8  1  11 o 72.543  2.4020 52.863  2.4633  50.652  4.8527  55.143  5.0028  71.000  3.4173 74.085  3.3764 -3.085037      4.803964  
1 1 1 -8  1  12 o 94.174  2.2851 88.913  3.0265  86.567  5.6617  91.608  6.5024  92.864  3.0484 95.484  3.4049 -2.620811      4.570147  
1 1 1 -8  1  13 o 77.130  2.2007 59.867  2.3915  60.949  4.5862  58.687  4.9974  77.881  2.9444 76.379  3.2715 1.502701       4.401336  
1 1 1 -8  1  14 o 39.262  1.1931 15.466  0.6608  14.247  1.3244  16.681  1.3189  37.713  1.7559 40.812  1.6158 -3.099461      2.386243  
1 1 1 -8  1  15 o 39.308  1.4797 15.612  0.8081  16.773  1.5003  14.256  1.7516  40.917  1.8333 37.700  2.3231 3.217049       2.959379  
1 1 1 -8  1  16 o 24.234  1.7307 5.8387  0.5881  4.9605  1.0710  6.9083  1.3044  22.233  2.4086 26.235  2.4860 -4.001474      3.461416  
1 1 1 -8  1  17 o 41.585  1.4321 17.351  0.8396  17.322  1.7578  17.377  1.6074  41.546  2.1155 41.625  1.9308 -0.7899857E-01 2.864139  
1 1 1 -8  1  18 o 61.417  1.9584 38.685  1.6012  34.642  3.8442  41.571  2.7443  58.516  3.2847 64.317  2.1334 -5.801208      3.916736  
1 1 1 -8  1  19 o 53.825  1.3956 29.079  1.0589  27.549  1.9989  30.801  2.2519  52.334  1.9097 55.315  2.0355 -2.980701      2.791147  
1 1 1 -8  1  20 o 26.464  1.1810 6.9973  0.4386  6.2556  0.8003  7.8965  0.9702  24.931  1.6050 27.996  1.7328 -3.064735      2.361926  
1 1 1 -8  1  21 o 29.465  1.4577 8.8394  0.5404  8.7299  1.4840  8.9022  0.8500  29.205  2.5408 29.726  1.4297 -0.5212612     2.915386  
1 1 1 -8  1  22 o 24.470  1.2604 6.1142  0.4327  6.2858  0.8159  5.9205  0.9214  24.871  1.6402 24.068  1.9142 0.8027859      2.520819  
1 1 1 -8  1  23 o 18.128  1.3911 3.3979  0.3525  2.6728  0.6685  4.2065  0.7456  16.046  2.0830 20.210  1.8445 -4.164095      2.782295  
1 1 1 -8  1  24 o 10.264  2.0537 1.1400  0.2960  1.7322  0.7864  0.7826  0.4747  12.122  3.1973 8.4062  2.5785 3.715687       4.107427  
1 1 1 -8  1  25 o 9.5784  2.2068 1.1081  0.3697  0.5298  0.7228  1.7138  0.7570  7.5747  3.0662 11.582  3.1747 -4.007433      4.413671  
1 1 1 -8  1  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -8  2  1  o 106.201 2.5483 113.931 3.4944  109.027 9.1178  116.979 5.6658  104.292 4.3713 108.110 2.6204 -3.818398      5.096540  
1 1 1 -8  2  2  o 209.929 2.0837 440.780 5.9936  443.934 14.051  438.435 10.452  210.551 3.3367 209.307 2.4968 1.244171       4.167444  
1 1 1 -8  2  3  o 130.604 2.4226 169.964 4.1822  174.922 10.703  166.784 6.8644  132.121 4.0504 129.087 2.6588 3.033783       4.845124  
1 1 1 -8  2  4  o 150.270 2.2107 225.927 4.5890  227.487 10.511  224.718 8.1448  150.707 3.4874 149.833 2.7180 0.8733063      4.421419  
1 1 1 -8  2  5  o 93.435  5.5171 84.811  4.9619  94.780  20.128  81.549  6.5853  96.647  10.413 90.223  3.6494 6.423615       11.03414  
1 1 1 -8  2  6  o 255.534 3.2378 652.375 11.382  672.882 26.589  637.028 19.900  258.939 5.1343 252.129 3.9464 6.809830       6.475689  
1 1 1 -8  2  7  o 130.458 2.4557 170.626 4.5264  162.350 9.0643  178.882 9.0414  127.289 3.5605 133.626 3.3831 -6.336929      4.911470  
1 1 1 -8  2  8  o 125.667 2.9859 159.392 5.1647  166.405 9.2539  150.534 11.688  128.865 3.5906 122.469 4.7717 6.395935       5.971702  
1 1 1 -8  2  9  o 92.207  2.6123 84.929  3.3655  89.401  7.5086  81.297  6.0993  94.373  3.9782 90.040  3.3870 4.332176       5.224677  
1 1 1 -8  2  10 o 194.758 2.0643 380.065 5.6815  373.939 11.066  386.528 11.676  193.155 2.8645 196.361 2.9732 -3.206955      4.128586  
1 1 1 -8  2  11 o 57.992  1.8535 33.565  1.5053  35.728  3.3337  31.784  2.7447  59.676  2.7931 56.308  2.4372 3.368053       3.706983  
1 1 1 -8  2  12 o 48.610  1.6099 23.657  1.1007  23.305  2.0669  24.059  2.3546  48.229  2.1428 48.991  2.4031 -0.7621536     3.219709  
1 1 1 -8  2  13 o 28.822  1.6113 8.3189  0.6541  8.1047  1.2345  8.5603  1.3914  28.431  2.1710 29.212  2.3815 -0.7803192     3.222591  
1 1 1 -8  2  14 o 182.777 2.7185 336.866 7.0263  338.094 13.953  335.621 14.153  183.126 3.8098 182.428 3.8791 0.6981659      5.437096  
1 1 1 -8  2  15 o 165.696 2.3763 275.678 5.4731  270.524 9.8317  282.151 12.346  164.061 2.9964 167.332 3.6890 -3.270813      4.752539  
1 1 1 -8  2  16 o 25.280  1.5492 6.4079  0.5504  6.3863  1.0332  6.4326  1.1781  25.239  2.0468 25.321  2.3262 -0.8205605E-01 3.098487  
1 1 1 -8  2  17 o 59.035  1.8891 35.300  1.5369  33.053  3.4534  37.103  2.7695  57.284  3.0143 60.786  2.2780 -3.502041      3.778273  
1 1 1 -8  2  18 o 38.035  1.6072 15.040  0.7754  12.670  1.9910  16.551  1.2699  35.441  2.8089 40.629  1.5628 -5.187782      3.214366  
1 1 1 -8  2  19 o 31.218  1.1307 9.7704  0.4979  10.175  1.0499  9.4056  0.9470  31.827  1.6494 30.608  1.5470 1.218771       2.261369  
1 1 1 -8  2  20 o 6.6110  1.4137 0.4402  0.1460  0.5504  0.2898  0.3282  0.2942  7.2605  1.9526 5.9615  2.0448 1.298999       2.827345  
1 1 1 -8  2  21 o 20.471  1.4731 4.2723  0.4241  3.9513  0.8737  4.5751  0.8241  19.699  2.2176 21.242  1.9397 -1.542786      2.946208  
1 1 1 -8  2  22 o 16.137  1.5810 2.5825  0.3463  2.0606  0.5694  3.3925  0.8839  14.182  2.0076 18.093  2.4428 -3.910869      3.161903  
1 1 1 -8  2  23 o 27.238  1.7029 7.7979  0.6416  7.8044  1.4543  7.7928  1.1481  27.087  2.6845 27.389  2.0959 -0.3019161     3.405752  
1 1 1 -8  2  24 o 12.501  1.9204 1.7744  0.3255  1.5814  0.7712  1.9154  0.5634  11.564  3.2182 13.438  2.0962 -1.874465      3.840709  
1 1 1 -8  2  25 o 13.365  2.1901 2.3551  0.4469  1.1849  0.9908  3.3168  0.8141  9.6085  3.6788 17.121  2.3776 -7.512458      4.380275  
1 1 1 -8  2  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -8  3  1  o 61.967  1.3534 38.579  1.1783  43.782  2.3625  33.402  2.3508  66.155  1.7855 57.780  2.0343 8.375271       2.706764  
1 1 1 -8  3  2  o 105.619 1.8575 111.052 2.7415  105.177 4.9585  118.317 6.1317  102.518 2.4183 108.719 2.8200 -6.201065      3.714916  
1 1 1 -8  3  3  o 93.600  1.6993 87.660  2.2491  89.498  4.5549  85.868  4.4429  94.568  2.4083 92.631  2.3982 1.937454       3.398684  
1 1 1 -8  3  4  o 148.221 1.8908 219.875 3.9569  219.057 7.6513  220.751 8.1951  147.940 2.5859 148.502 2.7593 -0.5618744     3.781624  
1 1 1 -8  3  5  o 224.110 3.0367 504.564 9.5939  533.782 18.800  474.116 19.592  230.778 4.0732 217.443 4.5050 13.33482       6.073398  
1 1 1 -8  3  6  o 250.234 3.0914 629.242 10.730  614.911 24.014  640.818 19.397  247.577 4.8497 252.890 3.8350 -5.313263      6.182820  
1 1 1 -8  3  7  o 48.578  2.2918 23.585  1.5711  21.604  2.9999  25.764  3.2989  46.441  3.2298 50.716  3.2523 -4.274799      4.583572  
1 1 1 -8  3  8  o 65.598  3.1681 43.030  2.5006  43.617  7.4324  42.732  3.7685  65.871  5.6416 65.325  2.8844 0.5463715      6.336190  
1 1 1 -8  3  9  o 13.960  1.6409 1.9280  0.3058  1.1909  0.5217  2.9717  0.7387  10.692  2.4846 17.229  2.1439 -6.537245      3.281714  
1 1 1 -8  3  10 o 56.725  1.9445 32.187  1.5504  33.195  3.3428  31.315  2.8916  57.545  2.9045 55.906  2.5862 1.638958       3.889037  
1 1 1 -8  3  11 o 152.821 2.7788 235.041 5.9699  234.975 11.233  235.117 12.742  152.859 3.6743 152.782 4.1698 0.7699585E-01  5.557698  
1 1 1 -8  3  12 o 29.374  1.2510 8.6365  0.5192  9.1967  1.0615  8.1000  1.0164  30.306  1.7513 28.441  1.7868 1.864979       2.501960  
1 1 1 -8  3  13 o 53.678  1.8038 28.885  1.3610  28.415  2.5463  29.424  2.9236  53.221  2.3922 54.134  2.7003 -0.9130020     3.607553  
1 1 1 -8  3  14 o 8.3683  1.7424 0.7082  0.2209  0.8267  0.3745  0.5378  0.5387  8.9023  2.1288 7.8344  2.7591 1.067913       3.484866  
1 1 1 -8  3  15 o 99.813  2.5450 100.088 3.5631  96.650  6.5704  104.162 7.7849  97.994  3.3524 101.632 3.8299 -3.637207      5.089926  
1 1 1 -8  3  16 o 96.581  2.4884 93.877  3.3950  89.368  6.5530  98.725  7.0450  94.185  3.4788 98.976  3.5590 -4.790787      4.976753  
1 1 1 -8  3  17 o 99.016  1.8355 98.570  2.5703  98.941  5.1405  98.199  5.1405  99.203  2.5909 98.828  2.6007 0.3750763      3.671058  
1 1 1 -8  3  18 o 40.033  1.2421 16.092  0.6928  15.980  1.5347  16.185  1.2630  39.891  1.9237 40.174  1.5719 -0.2831345     2.484196  
1 1 1 -8  3  19 o 9.1666  1.4216 0.8827  0.1786  1.0149  0.3139  0.7083  0.4141  10.053  1.5613 8.2801  2.3760 1.772955       2.843123  
1 1 1 -8  3  20 o 19.465  1.2528 3.8186  0.3448  3.6942  0.6788  3.9470  0.7007  19.142  1.7730 19.787  1.7705 -0.6443672     2.505641  
1 1 1 -8  3  21 o 24.080  1.2354 5.8846  0.4028  5.7534  0.9618  5.9791  0.6929  23.802  2.0204 24.359  1.4223 -0.5565166     2.470817  
1 1 1 -8  3  22 o 11.450  1.6514 1.3225  0.2331  1.6100  0.6860  1.1745  0.3530  12.153  2.8656 10.748  1.6423 1.405419       3.302867  
1 1 1 -8  3  23 o 35.181  2.2894 13.539  1.1390  13.586  2.2667  13.491  2.2894  35.265  3.2137 35.097  3.2614 0.1675873      4.578766  
1 1 1 -8  3  24 o 21.806  1.8388 5.1600  0.5520  5.6413  1.3007  4.8051  0.9590  22.451  2.8967 21.162  2.2658 1.288372       3.677570  
1 1 1 -8  3  25 f 25.517  5.4828 18.131  2.2280  16.631  4.6084  19.534  4.3133  22.313  8.0482 28.721  7.4479 -6.408537      10.96561  
1 1 1 -8  3  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -8  4  1  o 134.785 1.8566 181.737 3.5267  183.707 7.4363  179.960 6.7080  135.474 2.7445 134.096 2.5012 1.377762       3.713284  
1 1 1 -8  4  2  f 215.412 1.7204 464.195 5.2333  469.957 10.846  458.822 10.113  216.699 2.5025 214.126 2.3615 2.573303       3.440815  
1 1 1 -8  4  3  o 160.535 1.6625 257.916 3.7730  259.061 7.4394  256.737 7.6559  160.898 2.3118 160.171 2.3899 0.7271118      3.325095  
1 1 1 -8  4  4  o 45.167  2.8927 20.600  1.6985  21.111  2.7727  19.792  4.3838  45.919  3.0192 44.415  4.9351 1.503387       5.785361  
1 1 1 -8  4  5  o 46.446  2.5051 21.532  1.6378  23.013  3.5284  20.249  3.0564  47.928  3.6810 44.964  3.3988 2.963898       5.010115  
1 1 1 -8  4  6  o 78.941  2.6632 61.981  2.9365  67.531  6.6151  57.551  5.2805  82.084  4.0294 75.798  3.4833 6.285896       5.326318  
1 1 1 -8  4  7  o 104.097 2.5427 109.418 3.6420  102.213 8.2170  115.154 6.5412  100.965 4.0693 107.229 3.0501 -6.263985      5.085466  
1 1 1 -8  4  8  o 127.637 2.8045 164.652 4.2575  159.485 12.680  167.264 6.4095  126.012 5.0314 129.262 2.4793 -3.249580      5.609100  
1 1 1 -8  4  9  o 64.646  2.3497 41.954  1.8727  41.734  5.3368  42.073  2.8850  64.467  4.1392 64.824  2.2253 -0.3578720     4.699419  
1 1 1 -8  4  10 o 140.050 2.7735 197.310 5.3122  195.419 12.440  198.719 9.2710  139.367 4.4632 140.734 3.2938 -1.366409      5.546983  
1 1 1 -8  4  11 o 110.268 3.5480 124.254 4.6628  118.665 13.753  127.120 7.0546  108.020 6.3660 112.516 3.1349 -4.496216      7.096071  
1 1 1 -8  4  12 f 57.838  1.6661 33.611  1.3493  32.569  2.9041  34.516  2.5203  56.986  2.5481 58.689  2.1472 -1.703423      3.332134  
1 1 1 -8  4  13 o 55.636  1.5816 31.226  1.2116  32.520  2.1705  29.592  2.7426  56.969  1.9050 54.303  2.5253 2.666386       3.163248  
1 1 1 -8  4  14 o 50.244  1.6405 25.397  1.1439  26.024  2.0757  24.627  2.5483  50.955  2.0368 49.534  2.5723 1.420544       3.281041  
1 1 1 -8  4  15 o 80.900  2.0593 65.727  2.3437  64.969  4.4090  66.589  5.0031  80.425  2.7411 81.375  3.0741 -0.9503098     4.118687  
1 1 1 -8  4  16 o 69.146  2.0155 48.137  1.9449  47.180  4.2624  48.940  3.5771  68.479  3.1122 69.813  2.5619 -1.334122      4.031065  
1 1 1 -8  4  17 o 35.593  1.3022 12.712  0.6544  11.745  1.2961  13.699  1.3218  34.222  1.8936 36.964  1.7880 -2.741848      2.604365  
1 1 1 -8  4  18 o 52.839  1.4117 28.013  1.0525  27.118  2.0085  28.998  2.2110  51.961  1.9327 53.716  2.0581 -1.755066      2.823304  
1 1 1 -8  4  19 o 16.673  1.3567 2.7768  0.3167  3.0709  0.7081  2.5387  0.5729  17.459  2.0278 15.887  1.8031 1.572515       2.713466  
1 1 1 -8  4  20 o 34.356  1.4231 11.879  0.6857  11.228  1.2575  12.658  1.5080  33.350  1.8854 35.363  2.1322 -2.013233      2.846204  
1 1 1 -8  4  21 o 48.854  2.0134 24.500  1.3829  22.256  2.5535  27.151  3.0167  46.481  2.7468 51.227  2.9445 -4.746342      4.026790  
1 1 1 -8  4  22 o 45.861  2.5681 22.816  1.6627  21.888  3.3728  23.718  3.2793  44.809  3.7636 46.913  3.4951 -2.103870      5.136194  
1 1 1 -8  4  23 o 19.252  2.1509 4.0536  0.5157  4.0848  1.3607  4.0346  0.8303  18.811  3.7498 19.692  2.1082 -0.8811226     4.301751  
1 1 1 -8  4  24 o 15.626  2.1785 2.9756  0.4095  2.2498  1.1382  3.3835  0.6397  13.269  3.9773 17.982  1.7788 -4.713291      4.356932  
1 1 1 -8  4  25 o 20.118  2.5852 0.0000  0.0000  ?       ?       4.6962  1.0402  ?       ?      20.118  2.5852 ?              ?         
1 1 1 -8  4  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -8  5  1  o 86.313  1.7295 74.512  2.0956  75.199  4.5196  73.918  3.9074  86.680  2.6071 85.947  2.2732 0.7326431      3.458916  
1 1 1 -8  5  2  o 304.616 2.1596 929.020 9.3031  932.982 18.654  925.078 18.559  305.264 3.0554 303.968 3.0527 1.295563       4.319108  
1 1 1 -8  5  3  o 131.330 1.8592 172.810 3.4455  167.499 7.0806  177.844 6.7113  129.357 2.7368 133.303 2.5173 -3.945023      3.718485  
1 1 1 -8  5  4  f 174.924 2.2433 306.404 5.5491  301.360 11.057  311.487 11.140  173.478 3.1869 176.371 3.1580 -2.892883      4.486555  
1 1 1 -8  5  5  f 226.140 2.1331 512.025 6.8209  526.117 13.730  498.114 13.554  229.234 2.9948 223.046 3.0385 6.187836       4.266292  
1 1 1 -8  5  6  o 322.032 1.8987 1038.04 8.6447  1030.66 17.024  1045.65 17.564  320.874 2.6527 323.190 2.7173 -2.316132      3.797399  
1 1 1 -8  5  7  o 67.109  2.0545 45.084  1.9019  44.993  3.3687  45.202  4.3682  67.043  2.5124 67.176  3.2513 -0.1327057     4.108902  
1 1 1 -8  5  8  f 74.382  2.5194 55.375  2.6390  57.047  5.6247  53.897  4.9714  75.430  3.7284 73.335  3.3895 2.095596       5.038834  
1 1 1 -8  5  9  o 35.881  1.1749 12.891  0.5951  14.021  1.2075  11.794  1.1733  37.433  1.6129 34.329  1.7088 3.103359       2.349822  
1 1 1 -8  5  10 o 139.712 2.5480 197.314 4.7360  189.584 11.689  202.580 7.9618  137.278 4.2575 142.146 2.8006 -4.867859      5.096038  
1 1 1 -8  5  11 o 94.426  1.7789 89.426  2.3708  90.165  4.5884  88.636  4.9052  94.840  2.4191 94.013  2.6088 0.8263550      3.557747  
1 1 1 -8  5  12 o 147.531 3.2354 220.033 6.5882  218.425 15.044  221.286 11.722  146.864 5.1216 148.197 3.9547 -1.333664      6.470777  
1 1 1 -8  5  13 o 128.622 7.3427 166.113 6.0296  189.229 37.570  161.694 7.1822  130.361 14.410 126.882 2.8303 3.479874       14.68541  
1 1 1 -8  5  14 o 23.840  1.6632 5.6783  0.5544  4.4559  1.0316  7.0987  1.1987  21.074  2.4476 26.606  2.2527 -5.531816      3.326429  
1 1 1 -8  5  15 o 56.635  1.7598 32.008  1.3682  33.530  3.2297  30.889  2.3737  57.769  2.7954 55.501  2.1384 2.267258       3.519547  
1 1 1 -8  5  16 f 28.120  1.4043 7.9280  0.5585  7.8551  1.1131  8.0014  1.1208  27.991  1.9883 28.250  1.9837 -0.2596989     2.808677  
1 1 1 -8  5  17 o 141.163 2.9757 205.538 4.8336  192.367 14.851  211.893 7.1659  137.111 5.4157 145.215 2.4673 -8.104080      5.951300  
1 1 1 -8  5  18 o 24.823  1.4462 6.3328  0.4788  5.4467  1.1280  6.9863  0.8319  23.255  2.4253 26.391  1.5760 -3.136858      2.892345  
1 1 1 -8  5  19 o 26.634  1.0635 7.0006  0.3943  5.7735  0.6934  8.6176  0.9138  23.980  1.4459 29.288  1.5601 -5.307468      2.127076  
1 1 1 -8  5  20 o 13.494  1.4124 1.8421  0.2693  1.8056  0.5480  1.8775  0.5294  13.358  2.0513 13.630  1.9422 -0.2717409     2.824897  
1 1 1 -8  5  21 o 14.704  1.6480 2.2765  0.3071  2.1105  0.7723  2.3860  0.5098  14.052  2.8475 15.356  1.6600 -1.304361      3.296036  
1 1 1 -8  5  22 o 32.746  1.6663 11.373  0.7346  9.3555  1.6531  12.986  1.3221  29.852  2.7688 35.640  1.8549 -5.787586      3.332677  
1 1 1 -8  5  23 o 22.442  1.5956 5.3069  0.4919  5.0046  1.1126  5.5465  0.8819  21.719  2.5614 23.164  1.9035 -1.445446      3.191207  
1 1 1 -8  5  24 o 10.743  1.6406 1.2242  0.2552  0.5326  0.4388  2.1853  0.6098  7.1845  2.4940 14.301  2.1321 -7.116722      3.281126  
1 1 1 -8  5  25 o 19.242  2.5832 0.0000  0.0000  ?       ?       4.3067  0.9941  ?       ?      19.242  2.5832 ?              ?         
1 1 1 -8  6  1  o 156.487 1.6737 245.038 3.7004  228.880 7.2686  261.795 7.5377  151.231 2.4032 161.743 2.3301 -10.51262      3.347355  
1 1 1 -8  6  2  f 111.496 1.6800 124.353 2.6456  122.624 5.1196  126.202 5.4749  110.697 2.3124 112.295 2.4377 -1.598610      3.360040  
1 1 1 -8  6  3  o 152.480 2.1104 232.792 4.5493  223.505 9.0193  242.243 9.1791  149.409 3.0183 155.550 2.9505 -6.141220      4.220885  
1 1 1 -8  6  4  o 345.869 1.9594 1197.53 9.5807  1199.56 18.875  1195.44 19.457  346.172 2.7262 345.567 2.8152 0.6055603      3.918894  
1 1 1 -8  6  5  o 93.408  2.9450 87.634  3.8288  89.242  6.9878  85.686  8.4693  94.380  3.7020 92.435  4.5812 1.944946       5.890004  
1 1 1 -8  6  6  o 86.671  1.9782 75.075  2.4143  72.775  4.5424  77.684  5.1531  85.261  2.6638 88.080  2.9253 -2.818604      3.956375  
1 1 1 -8  6  7  o 223.403 2.2657 499.961 7.1569  488.558 14.302  511.381 14.325  220.850 3.2380 225.957 3.1699 -5.107315      4.531332  
1 1 1 -8  6  8  o 86.083  2.1590 74.342  2.6172  72.479  5.4774  76.046  5.0119  85.039  3.2205 87.127  2.8762 -2.087502      4.317924  
1 1 1 -8  6  9  o 32.457  1.6682 10.524  0.7635  9.3602  1.4550  11.810  1.6064  30.573  2.3795 34.342  2.3388 -3.768679      3.336489  
1 1 1 -8  6  10 o 149.305 2.3683 223.988 4.9620  226.194 9.2911  221.460 10.649  150.138 3.0942 148.471 3.5863 1.667206       4.736630  
1 1 1 -8  6  11 o 64.379  1.9417 41.490  1.7612  39.927  3.3200  43.255  3.7512  63.099  2.6308 65.659  2.8566 -2.560196      3.883439  
1 1 1 -8  6  12 o 170.235 3.2031 298.276 6.4281  277.059 19.075  309.060 9.6953  165.018 5.7798 175.452 2.7629 -10.43420      6.406237  
1 1 1 -8  6  13 o 31.977  2.0710 10.323  0.8926  9.9921  2.1478  10.557  1.5274  31.511  3.4081 32.443  2.3540 -0.9325371     4.141975  
1 1 1 -8  6  14 o 53.308  2.0975 27.732  1.4344  31.868  4.0060  25.425  2.2345  56.259  3.5603 50.356  2.2187 5.902519       4.195055  
1 1 1 -8  6  15 o 62.327  2.5015 39.199  2.1528  38.718  4.9027  39.576  3.8380  61.925  3.9586 62.729  3.0592 -0.8034935     5.002919  
1 1 1 -8  6  16 o 99.278  3.1188 99.820  4.3320  100.674 9.4842  99.102  7.9744  99.559  4.7631 98.997  4.0276 0.5621643      6.237660  
1 1 1 -8  6  17 o 36.988  1.6378 13.292  0.7507  15.296  2.2194  12.268  1.1343  38.986  2.8463 34.990  1.6209 3.996162       3.275528  
1 1 1 -8  6  18 o 53.866  1.6288 29.136  1.2325  30.360  2.6734  28.089  2.2867  54.892  2.4351 52.841  2.1638 2.050575       3.257581  
1 1 1 -8  6  19 o 31.959  1.5308 10.317  0.6851  10.214  1.4847  10.404  1.2723  31.787  2.3353 32.130  1.9799 -0.3430252     3.061641  
1 1 1 -8  6  20 o 20.169  1.4496 4.1055  0.4055  4.2378  0.9237  4.0020  0.7227  20.431  2.2606 19.907  1.8151 0.5233784      2.899133  
1 1 1 -8  6  21 o 28.616  1.4885 8.4372  0.5915  6.5079  1.1657  10.424  1.2007  25.202  2.3127 32.029  1.8744 -6.826801      2.976904  
1 1 1 -8  6  22 o 29.319  2.0383 9.5344  0.6377  7.8516  2.0384  10.301  0.9281  26.767  3.8076 31.872  1.4560 -5.105200      4.076528  
1 1 1 -8  6  23 o 8.6555  1.6826 0.7244  0.2045  1.3766  0.5732  0.3628  0.3179  11.168  2.6106 6.1426  2.1237 5.025820       3.365292  
1 1 1 -8  6  24 o 13.736  2.0354 2.0418  0.3578  3.0734  0.9915  1.4592  0.5599  16.131  3.1867 11.341  2.5331 4.789762       4.070869  
1 1 1 -8  6  25 o 12.135  2.4055 0.0000  0.0000  ?       ?       1.7233  0.5631  ?       ?      12.135  2.4055 ?              ?         
1 1 1 -8  7  1  o 129.814 1.6482 168.834 3.0156  173.040 5.8093  164.295 6.2705  131.501 2.2088 128.126 2.4470 3.375397       3.296493  
1 1 1 -8  7  2  o 41.981  3.1608 17.560  1.8644  15.907  3.4292  19.529  4.0859  39.834  4.3044 44.128  4.6297 -4.293610      6.321539  
1 1 1 -8  7  3  o 89.275  1.8686 79.860  2.3556  75.995  4.7594  83.646  4.6639  87.131  2.7312 91.418  2.5508 -4.286835      3.737134  
1 1 1 -8  7  4  o 241.759 2.2707 585.294 7.7610  585.875 15.297  584.696 15.754  241.886 3.1620 241.632 3.2599 0.2538757      4.541461  
1 1 1 -8  7  5  o 130.752 1.7309 171.185 3.1948  173.489 6.2058  168.741 6.5847  131.663 2.3567 129.841 2.5357 1.822205       3.461751  
1 1 1 -8  7  6  o 144.311 2.4259 208.521 4.9474  202.339 9.6193  215.068 10.186  142.114 3.3844 146.508 3.4764 -4.394363      4.851729  
1 1 1 -8  7  7  o 91.666  1.9119 85.114  2.3858  77.687  5.4910  90.821  4.2189  88.070  3.1174 95.262  2.2144 -7.191826      3.823839  
1 1 1 -8  7  8  o 124.311 2.1209 154.967 3.7187  152.292 7.7134  157.458 7.1805  123.262 3.1289 125.359 2.8640 -2.097183      4.241717  
1 1 1 -8  7  9  o 112.770 2.1237 127.468 3.3863  123.706 6.7124  131.299 6.8339  111.089 3.0212 114.451 2.9855 -3.361717      4.247458  
1 1 1 -8  7  10 o 150.729 2.4152 228.006 5.1420  220.257 9.9142  236.356 10.682  148.085 3.3475 153.374 3.4825 -5.288879      4.830439  
1 1 1 -8  7  11 o 70.648  2.2313 50.052  2.2208  48.971  4.2006  51.266  4.7119  69.852  3.0068 71.444  3.2976 -1.591850      4.462614  
1 1 1 -8  7  12 o 61.719  1.9096 38.360  1.6572  40.439  3.1893  36.112  3.4496  63.481  2.5120 59.957  2.8767 3.524239       3.819146  
1 1 1 -8  7  13 o 59.443  1.8219 35.575  1.5157  34.055  3.2537  36.900  2.8376  58.232  2.7937 60.654  2.3392 -2.421810      3.643702  
1 1 1 -8  7  14 o 88.218  2.5110 77.211  3.0714  68.683  5.3597  88.656  7.1936  82.645  3.2426 93.791  3.8349 -11.14681      5.022048  
1 1 1 -8  7  15 o 136.539 3.2115 188.880 5.4580  188.519 15.308  189.080 8.4822  135.976 5.6290 137.101 3.0934 -1.125061      6.422973  
1 1 1 -8  7  16 o 79.309  2.3625 62.849  2.5959  68.201  6.0193  58.791  4.5642  82.188  3.6619 76.431  2.9858 5.757095       4.724944  
1 1 1 -8  7  17 o 51.614  1.8264 27.135  1.1129  25.737  3.3240  27.839  1.6731  50.517  3.2899 52.711  1.5871 -2.193558      3.652752  
1 1 1 -8  7  18 o 56.426  1.5049 31.979  1.1988  33.772  2.5103  30.339  2.2947  57.932  2.1666 54.921  2.0891 3.010979       3.009711  
1 1 1 -8  7  19 o 41.064  1.8760 17.122  1.0874  16.636  2.2292  17.584  2.1231  40.472  2.7539 41.656  2.5484 -1.183640      3.752097  
1 1 1 -8  7  20 o 62.849  2.1471 40.642  1.9080  40.042  3.7598  41.259  3.8738  62.392  3.0130 63.305  3.0597 -0.9134140     4.294152  
1 1 1 -8  7  21 o 36.907  1.3213 13.931  0.6805  12.797  1.4524  14.930  1.2804  35.424  2.0500 38.389  1.6677 -2.964756      2.642660  
1 1 1 -8  7  22 o 12.001  1.4191 1.5218  0.2294  1.3099  0.4925  1.7065  0.4295  11.057  2.3029 12.944  1.6589 -1.886855      2.838245  
1 1 1 -8  7  23 o 34.052  2.1051 12.789  0.9078  11.865  2.3752  13.361  1.4695  32.307  3.6761 35.798  2.0525 -3.491013      4.210247  
1 1 1 -8  7  24 o 15.342  1.6547 2.3837  0.3274  3.8565  0.9256  1.5777  0.5066  18.735  2.4702 11.949  2.2022 6.785909       3.309344  
1 1 1 -8  7  25 f 9.5453  2.4589 0.0000  0.0000  ?       ?       1.0934  0.4722  ?       ?      9.5453  2.4589 ?              ?         
1 1 1 -8  8  1  o 49.709  2.0150 24.726  1.4159  24.090  2.7675  25.392  2.8990  49.055  2.8208 50.362  2.8781 -1.307144      4.029981  
1 1 1 -8  8  2  o 132.658 1.7080 175.887 3.1789  179.297 6.8995  172.973 5.8951  133.842 2.5775 131.475 2.2419 2.367081       3.416075  
1 1 1 -8  8  3  o 109.730 1.9385 120.109 2.9402  117.191 5.1951  123.914 6.7742  108.213 2.4004 111.247 3.0447 -3.034309      3.877099  
1 1 1 -8  8  4  o 298.142 2.4367 890.787 10.265  868.618 20.828  912.330 20.240  294.469 3.5365 301.814 3.3530 -7.344727      4.873344  
1 1 1 -8  8  5  o 122.931 2.4035 151.357 4.1334  150.972 7.6134  151.813 9.0429  122.779 3.1005 123.083 3.6735 -0.3043518     4.807009  
1 1 1 -8  8  6  f 49.891  2.2932 24.812  1.5980  26.263  3.5754  23.639  2.8895  51.197  3.4918 48.585  2.9736 2.612038       4.586370  
1 1 1 -8  8  7  o 183.644 2.6788 340.532 6.6444  324.335 15.828  352.250 11.452  179.768 4.4024 187.520 3.0534 -7.752106      5.357697  
1 1 1 -8  8  8  o 88.382  2.9513 78.561  3.6812  73.482  7.4131  83.571  7.3123  85.525  4.3339 91.238  4.0073 -5.712730      5.902609  
1 1 1 -8  8  9  o 19.138  1.5504 3.6695  0.4192  3.7490  0.8252  3.5874  0.8521  19.349  2.1323 18.926  2.2512 0.4232597      3.100719  
1 1 1 -8  8  10 o 61.159  1.8063 37.567  1.5585  40.586  3.1162  34.546  3.1177  63.628  2.4488 58.690  2.6560 4.937973       3.612630  
1 1 1 -8  8  11 o 83.268  2.2311 69.509  2.6234  65.798  5.0342  73.548  5.4781  80.956  3.1092 85.580  3.2006 -4.624687      4.462154  
1 1 1 -8  8  12 o 93.438  2.7468 88.033  3.6292  86.204  7.1693  89.909  7.3496  92.456  3.8771 94.420  3.8920 -1.963257      5.493593  
1 1 1 -8  8  13 o 95.251  2.4654 91.084  3.2874  94.517  7.2440  88.232  6.0187  96.841  3.7402 93.662  3.2130 3.179573       4.930741  
1 1 1 -8  8  14 o 153.947 2.2617 238.157 4.8926  240.240 10.496  236.337 9.1649  154.524 3.3961 153.369 2.9879 1.154663       4.523364  
1 1 1 -8  8  15 o 77.488  1.9264 60.279  2.0984  59.744  3.9361  60.890  4.4943  77.142  2.5512 77.835  2.8871 -0.6933212     3.852780  
1 1 1 -8  8  16 o 65.744  1.6317 43.377  1.5123  43.034  2.8844  43.755  3.1791  65.482  2.2024 66.005  2.4082 -0.5228958     3.263484  
1 1 1 -8  8  17 o 66.994  1.8602 46.081  1.6616  40.155  3.9366  50.409  2.8752  63.111  3.1188 70.877  2.0283 -7.765781      3.720315  
1 1 1 -8  8  18 f 29.175  1.6699 8.7711  0.6661  6.9156  1.4187  10.413  1.2557  26.165  2.7110 32.185  1.9507 -6.020212      3.339885  
1 1 1 -8  8  19 o 5.9274  1.3512 0.2639  0.1524  -0.0982 0.3152  0.6027  0.2950  4.2667  1.8842 7.5881  1.9372 -3.321399      2.702421  
1 1 1 -8  8  20 o 44.591  1.8158 20.661  1.0266  18.965  2.7110  21.694  1.6524  42.847  3.1636 46.335  1.7831 -3.487770      3.631510  
1 1 1 -8  8  21 o 31.222  2.0427 10.346  0.8407  8.9337  2.0181  11.354  1.4409  29.103  3.4672 33.342  2.1608 -4.239752      4.085424  
1 1 1 -8  8  22 o 19.708  1.9791 4.1575  0.4274  4.0890  1.3433  4.1895  0.6269  19.115  3.6446 20.301  1.5441 -1.185890      3.958153  
1 1 1 -8  8  23 o 20.695  2.1551 5.4870  0.4614  2.8037  1.2648  7.0278  0.7263  15.149  4.0820 26.241  1.3839 -11.09122      4.310261  
1 1 1 -8  8  24 o 9.3406  1.6235 0.9947  0.2063  0.7653  0.5727  1.1238  0.3224  8.2957  2.8521 10.386  1.5521 -2.089899      3.247049  
1 1 1 -8  8  25 o 16.228  2.0269 0.0000  0.0000  ?       ?       2.9449  0.6578  ?       ?      16.228  2.0269 ?              ?         
1 1 1 -8  9  1  o 110.899 2.0042 123.113 3.1417  123.480 6.4081  122.760 6.1635  111.059 2.8850 110.740 2.7829 0.3198166      4.008426  
1 1 1 -8  9  2  o 68.492  2.5361 47.138  2.3804  48.013  4.1866  45.984  5.5178  69.249  3.0228 67.736  4.0730 1.513382       5.072171  
1 1 1 -8  9  3  o 232.050 2.2947 538.565 7.5169  559.168 15.728  519.703 14.399  236.287 3.3281 227.813 3.1602 8.473755       4.589407  
1 1 1 -8  9  4  o 135.402 2.1393 183.403 4.0889  188.824 8.5454  178.430 7.8406  137.313 3.1116 133.491 2.9368 3.822388       4.278666  
1 1 1 -8  9  5  o 204.329 2.2714 417.039 6.5176  401.719 12.071  435.019 14.168  200.282 3.0134 208.376 3.3995 -8.093918      4.542840  
1 1 1 -8  9  6  o 88.076  1.9545 77.806  2.3890  78.918  4.3183  76.429  5.3472  88.793  2.4317 87.358  3.0605 1.435684       3.908952  
1 1 1 -8  9  7  o 92.834  1.7495 87.019  2.1048  83.294  5.4568  89.358  3.4265  91.173  2.9925 94.494  1.8131 -3.320816      3.498923  
1 1 1 -8  9  8  o 60.672  2.0561 36.792  1.7520  35.527  3.2473  38.274  3.8046  59.550  2.7266 61.794  3.0785 -2.244244      4.112296  
1 1 1 -8  9  9  o 68.138  2.7313 46.599  2.5746  46.133  4.5801  47.198  5.8799  67.789  3.3782 68.486  4.2928 -0.6964417     5.462595  
1 1 1 -8  9  10 o 153.962 2.6520 238.435 5.7743  239.364 11.607  237.515 11.490  154.258 3.7623 153.667 3.7387 0.5911102      5.304060  
1 1 1 -8  9  11 o 77.238  2.4138 59.025  2.4960  55.150  4.1132  65.006  6.3485  74.134  2.7742 80.342  3.9509 -6.208649      4.827593  
1 1 1 -8  9  12 o 120.360 2.2265 144.930 3.6795  150.904 8.6637  140.519 6.3959  122.419 3.5386 118.301 2.7032 4.117363       4.452975  
1 1 1 -8  9  13 o 61.596  2.1231 38.394  1.7604  39.631  3.0163  36.661  4.2277  62.851  2.3996 60.340  3.5032 2.510818       4.246255  
1 1 1 -8  9  14 o 70.210  1.7566 49.574  1.6732  50.142  2.8820  48.789  3.9894  70.730  2.0373 69.691  2.8622 1.038918       3.513268  
1 1 1 -8  9  15 o 71.396  1.8459 51.213  1.8594  52.035  3.5985  50.336  3.8475  72.000  2.4990 70.791  2.7175 1.209267       3.691805  
1 1 1 -8  9  16 o 10.846  1.8419 1.2269  0.2716  0.9855  0.7093  1.3767  0.4402  9.9756  3.1688 11.717  1.8786 -1.741605      3.683833  
1 1 1 -8  9  17 o 39.891  1.3963 15.873  0.7578  16.586  1.8298  15.369  1.2934  40.628  2.2519 39.153  1.6517 1.475060       2.792671  
1 1 1 -8  9  18 o 25.086  1.7838 6.7286  0.5811  4.2199  1.2520  8.9014  1.0843  20.407  3.0676 29.765  1.8214 -9.358601      3.567615  
1 1 1 -8  9  19 o 15.687  1.3093 2.5004  0.2839  1.8066  0.5443  3.2570  0.5936  13.380  2.0338 17.993  1.6494 -4.612912      2.618577  
1 1 1 -8  9  20 o 39.430  1.7862 16.333  0.9120  13.891  2.2580  17.988  1.5300  36.683  3.0777 42.176  1.8138 -5.492813      3.572415  
1 1 1 -8  9  21 o 16.917  1.9310 3.3335  0.3608  2.1190  1.0065  4.0121  0.5624  13.894  3.5953 19.940  1.4102 -6.046320      3.861975  
1 1 1 -8  9  22 o 15.960  2.1037 2.6809  0.3397  2.9413  1.2546  2.5842  0.4659  15.970  3.9458 15.951  1.4603 0.1839352E-01  4.207365  
1 1 1 -8  9  23 o 19.633  1.3063 4.0522  0.3360  3.7494  0.8378  4.2549  0.5611  18.852  2.2220 20.414  1.3743 -1.561714      2.612647  
1 1 1 -8  9  24 o 12.535  1.6427 1.7568  0.2825  1.7031  0.6032  1.8040  0.5312  12.143  2.5636 12.926  2.0547 -0.7839642     3.285339  
1 1 1 -8  9  25 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -8  10 1  o 194.896 1.9793 380.385 5.4246  382.315 10.241  378.210 11.535  195.435 2.6200 194.356 2.9674 1.078476       3.958521  
1 1 1 -8  10 2  o 184.833 2.2663 342.846 5.8855  353.732 11.175  330.735 12.434  187.958 2.9728 181.708 3.4214 6.249847       4.532504  
1 1 1 -8  10 3  o 195.681 1.9732 382.943 5.4315  390.362 11.620  376.433 10.198  197.445 2.9427 193.916 2.6296 3.529007       3.946395  
1 1 1 -8  10 4  o 127.378 2.2385 163.706 3.7243  157.294 9.5313  167.818 6.1128  125.270 3.8043 129.486 2.3604 -4.216614      4.477078  
1 1 1 -8  10 5  o 291.998 2.1226 861.747 8.4808  798.610 19.373  910.907 15.084  282.333 3.4308 301.663 2.5002 -19.32968      4.245186  
1 1 1 -8  10 6  o 288.039 2.4745 830.229 10.064  786.558 19.284  877.892 21.047  280.141 3.4419 295.937 3.5560 -15.79593      4.948921  
1 1 1 -8  10 7  o 78.270  1.5665 61.270  1.7307  59.543  3.3169  63.153  3.6190  77.121  2.1505 79.419  2.2784 -2.297890      3.133006  
1 1 1 -8  10 8  o 67.531  2.0583 46.381  1.8662  49.590  3.2283  41.984  4.4228  70.370  2.2938 64.692  3.4184 5.677765       4.116672  
1 1 1 -8  10 9  o 93.777  1.6107 88.364  2.1205  84.342  4.4811  91.977  4.0253  91.731  2.4425 95.822  2.1004 -4.090866      3.221411  
1 1 1 -8  10 10 o 108.562 2.6658 118.873 3.9066  116.596 9.4101  120.490 6.6796  107.563 4.3742 109.562 3.0483 -1.998436      5.331635  
1 1 1 -8  10 11 o 207.358 2.1797 432.143 6.3903  428.880 12.906  435.344 12.658  206.569 3.1239 208.147 3.0406 -1.578659      4.359320  
1 1 1 -8  10 12 o 61.520  1.7246 37.815  1.4941  41.100  3.2155  34.963  2.7910  64.000  2.5121 59.040  2.3636 4.959839       3.449287  
1 1 1 -8  10 13 o 61.243  1.7985 37.797  1.5361  39.393  2.8465  35.927  3.3368  62.674  2.2708 59.811  2.7895 2.863438       3.596923  
1 1 1 -8  10 14 o 104.699 2.5204 110.457 3.5847  110.519 6.1676  110.372 8.5596  104.859 2.9409 104.538 4.0940 0.3202515      5.040817  
1 1 1 -8  10 15 o 53.467  1.3582 28.450  1.0076  30.453  2.3170  26.909  1.7830  55.108  2.1022 51.826  1.7202 3.281872       2.716304  
1 1 1 -8  10 16 o 72.042  2.0680 51.897  2.0662  55.400  4.7543  49.205  3.6543  74.128  3.2069 69.956  2.6119 4.171661       4.135911  
1 1 1 -8  10 17 o 44.409  1.5713 19.425  0.9196  21.720  2.4258  18.024  1.4812  46.434  2.6121 42.384  1.7473 4.049515       3.142609  
1 1 1 -8  10 18 o 26.787  2.0650 7.6835  0.6736  5.8965  1.7783  8.7730  1.0843  24.032  3.6999 29.543  1.8351 -5.511509      4.129966  
1 1 1 -8  10 19 o 62.677  2.4913 39.736  1.9708  43.097  5.5357  37.877  3.0604  64.259  4.3073 61.095  2.5046 3.164467       4.982559  
1 1 1 -8  10 20 o 51.032  3.0735 27.538  1.8619  28.347  5.5842  27.133  2.7931  50.629  5.5148 51.434  2.7153 -0.8047523     6.146966  
1 1 1 -8  10 21 o 57.875  2.0071 34.825  1.6405  36.578  3.4191  33.209  3.1537  59.234  2.8861 56.515  2.7901 2.718399       4.014282  
1 1 1 -8  10 22 o 58.510  2.9139 38.158  2.1990  41.683  5.8788  36.052  3.5130  59.042  4.9785 57.979  3.0295 1.063229       5.827827  
1 1 1 -8  10 23 o 32.091  2.1511 11.150  0.8896  12.338  2.4022  10.451  1.4128  32.735  3.6692 31.448  2.2463 1.287479       4.302174  
1 1 1 -8  10 24 o 15.718  1.7417 2.8074  0.3619  2.6771  0.8369  2.9066  0.6377  14.997  2.8936 16.439  1.9395 -1.442015      3.483490  
1 1 1 -8  10 25 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -8  11 1  o 85.434  1.9853 72.741  2.3643  69.727  4.2537  76.512  5.3228  83.460  2.5483 87.407  3.0448 -3.946976      3.970524  
1 1 1 -8  11 2  o 68.885  1.2971 47.417  1.2614  45.714  2.4175  49.275  2.6378  67.595  1.7882 70.176  1.8794 -2.581833      2.594200  
1 1 1 -8  11 3  o 195.788 1.9519 383.750 5.4038  389.363 10.956  378.286 10.663  197.199 2.7779 194.377 2.7429 2.822098       3.903870  
1 1 1 -8  11 4  o 68.801  1.7370 47.058  1.6638  44.332  2.9695  50.532  3.7841  66.556  2.2308 71.046  2.6631 -4.489792      3.474026  
1 1 1 -8  11 5  o 39.182  2.8079 15.352  1.5509  14.480  2.9240  16.338  3.3025  38.003  3.8471 40.361  4.0912 -2.357677      5.615859  
1 1 1 -8  11 6  o 170.187 2.3037 290.319 5.5310  289.308 10.620  291.416 11.542  169.895 3.1256 170.479 3.3851 -0.5839691     4.607418  
1 1 1 -8  11 7  f 162.018 2.4590 263.198 5.6299  259.639 10.967  266.952 11.569  160.902 3.4078 163.133 3.5459 -2.230835      4.918015  
1 1 1 -8  11 8  o 153.262 2.3429 235.629 5.0707  238.845 10.510  232.631 9.7980  154.257 3.4066 152.267 3.2174 1.989120       4.685736  
1 1 1 -8  11 9  o 32.021  1.2557 10.231  0.5654  9.7008  1.0505  10.849  1.2246  31.128  1.6873 32.914  1.8602 -1.786158      2.511497  
1 1 1 -8  11 10 o 59.348  1.7221 35.353  1.4421  33.888  2.9485  36.755  2.8228  58.137  2.5358 60.559  2.3306 -2.421448      3.444112  
1 1 1 -8  11 11 o 125.580 2.5809 158.662 4.5140  156.728 8.1710  161.049 10.086  124.817 3.2732 126.343 3.9914 -1.525696      5.161876  
1 1 1 -8  11 12 o 19.828  1.6047 3.9345  0.4490  4.3338  0.9411  3.5701  0.8586  20.789  2.2634 18.868  2.2753 1.920755       3.209367  
1 1 1 -8  11 13 o 36.235  1.6229 13.180  0.8302  12.690  1.6916  13.651  1.6305  35.570  2.3779 36.900  2.2093 -1.330044      3.245852  
1 1 1 -8  11 14 o 9.7443  1.7591 1.0025  0.2518  0.6077  0.5636  1.3214  0.4552  8.1894  2.8279 11.299  2.0930 -3.109837      3.518174  
1 1 1 -8  11 15 o 33.599  1.1780 11.346  0.5460  11.025  1.2407  11.599  0.9750  33.164  1.8706 34.034  1.4324 -0.8695984     2.356037  
1 1 1 -8  11 16 o 72.953  1.7460 53.341  1.7824  55.104  3.9298  51.878  3.2619  74.026  2.6543 71.881  2.2689 2.145828       3.491926  
1 1 1 -8  11 17 o 45.767  1.9482 20.856  1.1397  22.250  3.1303  20.058  1.7923  46.856  3.3404 44.678  2.0058 2.177532       3.896317  
1 1 1 -8  11 18 o 23.188  1.5731 5.7180  0.4775  3.5517  1.0040  7.6831  0.9107  18.726  2.6808 27.651  1.6468 -8.925629      3.146187  
1 1 1 -8  11 19 f 31.395  1.5680 9.9383  0.6834  10.384  1.5576  9.5898  1.2175  31.978  2.4354 30.811  1.9758 1.167168       3.136057  
1 1 1 -8  11 20 f 80.451  4.4796 74.135  4.8132  74.404  11.725  73.948  8.1649  78.562  7.4623 82.339  4.9581 -3.777161      8.959234  
1 1 1 -8  11 21 o 48.330  7.7844 40.658  4.9225  43.657  13.572  38.951  7.7241  41.763  13.889 54.897  7.0351 -13.13420      15.56878  
1 1 1 -8  11 22 o 28.800  1.4461 8.3997  0.5414  9.4476  1.4617  7.7832  0.8599  29.986  2.4372 27.614  1.5570 2.372112       2.892112  
1 1 1 -8  11 23 o 28.453  1.8090 8.7619  0.6696  8.6113  1.7150  8.8584  1.0985  27.769  3.0880 29.136  1.8852 -1.367119      3.618008  
1 1 1 -8  11 24 o 5.9590  1.3881 0.3770  0.1358  0.3462  0.2787  0.4061  0.2649  5.7965  1.9900 6.1214  1.9358 -0.3249722     2.776197  
1 1 1 -8  11 25 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -8  12 1  o 165.222 2.3197 274.612 5.3347  285.376 9.8129  261.789 11.690  168.816 2.9064 161.629 3.6162 7.187195       4.639391  
1 1 1 -8  12 2  o 207.676 2.1856 432.016 6.4158  435.723 12.639  428.194 13.030  208.587 3.0296 206.764 3.1510 1.822556       4.371212  
1 1 1 -8  12 3  o 59.504  1.6970 35.428  1.4270  37.577  2.9129  33.365  2.7974  61.273  2.3770 57.735  2.4226 3.537464       3.393943  
1 1 1 -8  12 4  o 192.281 1.9318 370.197 5.2482  369.853 10.236  370.559 10.770  192.196 2.6630 192.367 2.7993 -0.1705780     3.863660  
1 1 1 -8  12 5  o 154.679 2.2418 239.771 4.9022  241.606 9.9827  238.000 9.6324  155.255 3.2149 154.102 3.1253 1.153259       4.483688  
1 1 1 -8  12 6  o 242.989 2.1203 591.347 7.2764  579.211 14.045  604.394 15.099  240.417 2.9209 245.561 3.0743 -5.143250      4.240688  
1 1 1 -8  12 7  o 92.485  1.7013 85.790  2.1900  86.825  3.9878  84.529  4.8579  93.120  2.1412 91.849  2.6445 1.270775       3.402676  
1 1 1 -8  12 8  o 81.911  2.0009 67.180  2.2399  68.106  5.2967  66.502  3.8811  82.363  3.2155 81.460  2.3822 0.9032059      4.001772  
1 1 1 -8  12 9  o 37.947  1.2718 14.418  0.6825  14.340  1.3583  14.497  1.3717  37.844  1.7946 38.050  1.8026 -0.2061996     2.543564  
1 1 1 -8  12 10 o 115.572 2.5345 134.389 4.1420  136.527 8.2673  132.243 8.3007  116.500 3.5482 114.644 3.6202 1.856186       5.069087  
1 1 1 -8  12 11 o 166.493 2.5485 279.317 5.9891  275.783 12.362  282.638 11.617  165.427 3.7365 167.560 3.4665 -2.133331      5.096930  
1 1 1 -8  12 12 o 63.591  1.7581 40.472  1.5567  39.543  2.8060  41.629  3.4965  62.795  2.2343 64.387  2.7152 -1.592083      3.516264  
1 1 1 -8  12 13 o 53.863  1.6444 29.262  1.2330  30.885  2.2839  27.359  2.6796  55.512  2.0571 52.214  2.5660 3.297863       3.288782  
1 1 1 -8  12 14 o 36.392  1.1478 13.263  0.5905  13.443  1.2028  13.089  1.1601  36.634  1.6417 36.150  1.6045 0.4842148      2.295580  
1 1 1 -8  12 15 o 60.060  1.6123 36.039  1.3633  31.673  2.5511  41.050  2.9283  56.172  2.2707 63.948  2.2896 -7.775604      3.224665  
1 1 1 -8  12 16 o 103.026 2.9616 107.617 4.3137  107.344 8.7434  107.882 8.5144  102.877 4.2495 103.176 4.1262 -0.2991562     5.923120  
1 1 1 -8  12 17 o 62.364  1.5062 39.183  1.3255  37.157  2.6945  41.146  2.6089  60.759  2.2173 63.970  2.0392 -3.210472      3.012432  
1 1 1 -8  12 18 o 54.931  1.7540 30.341  1.3204  31.997  3.1353  29.136  2.2810  56.127  2.7930 53.735  2.1225 2.392262       3.507990  
1 1 1 -8  12 19 o 38.074  1.7353 14.862  0.8598  14.262  2.2077  15.245  1.4082  37.290  2.9601 38.858  1.8120 -1.568035      3.470678  
1 1 1 -8  12 20 o 26.052  1.2307 6.8279  0.4423  7.2570  1.0331  6.5066  0.7735  26.723  1.9330 25.381  1.5239 1.342663       2.461422  
1 1 1 -8  12 21 o 10.739  1.8607 1.1348  0.2627  1.9534  0.7488  0.6923  0.4048  13.389  2.8789 8.0891  2.3581 5.299559       3.721424  
1 1 1 -8  12 22 o 21.896  1.5087 5.0454  0.4322  4.7305  1.0849  5.2540  0.7185  21.127  2.5675 22.665  1.5850 -1.537573      3.017354  
1 1 1 -8  12 23 o 12.539  1.7124 1.6627  0.2756  2.0765  0.7476  1.4211  0.4365  13.444  2.8652 11.634  1.8760 1.810577       3.424705  
1 1 1 -8  12 24 o 8.4079  1.6785 0.7787  0.1992  1.1884  0.5225  0.5262  0.3220  9.9652  2.5960 6.8506  2.1284 3.114648       3.356974  
1 1 1 -8  12 25 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -8  13 1  o 186.316 1.9319 347.557 5.0901  351.659 10.232  343.497 10.129  187.410 2.7298 185.222 2.7343 2.188187       3.863737  
1 1 1 -8  13 2  o 161.373 2.1180 260.942 4.8182  258.006 10.063  263.638 9.2442  160.490 3.1352 162.257 2.8486 -1.766174      4.236052  
1 1 1 -8  13 3  o 132.644 2.4245 176.494 4.1770  176.988 6.7616  175.695 10.927  132.954 2.5428 132.333 4.1287 0.6212158      4.848957  
1 1 1 -8  13 4  o 130.300 2.7686 171.983 4.7520  162.905 11.904  178.014 7.9092  127.313 4.6752 133.287 2.9670 -5.973129      5.537213  
1 1 1 -8  13 5  o 141.635 2.5254 200.158 4.7299  196.186 7.7660  206.345 12.098  139.935 2.7749 143.335 4.2203 -3.400497      5.050835  
1 1 1 -8  13 6  o 150.030 2.0599 224.157 4.2565  215.047 7.4244  236.397 9.9757  146.521 2.5336 153.539 3.2486 -7.018036      4.119740  
1 1 1 -8  13 7  o 124.105 1.9109 154.400 3.3396  154.555 7.0558  154.261 6.3408  124.147 2.8417 124.062 2.5555 0.8489227E-01  3.821745  
1 1 1 -8  13 8  o 43.521  1.2120 18.977  0.7451  19.566  1.4703  18.371  1.5108  44.208  1.6629 42.834  1.7635 1.373680       2.423925  
1 1 1 -8  13 9  f 64.869  1.8383 42.101  1.6830  45.364  3.5381  39.142  3.2101  67.258  2.6302 62.480  2.5689 4.778446       3.676552  
1 1 1 -8  13 10 f 96.581  2.1495 93.528  2.9119  90.800  5.3758  96.752  6.3532  95.081  2.8269 98.081  3.2388 -3.000114      4.298967  
1 1 1 -8  13 11 o 116.585 2.1676 136.555 3.4846  137.082 8.0137  136.149 6.1655  116.708 3.4332 116.461 2.6470 0.2472229      4.335156  
1 1 1 -8  13 12 o 110.852 1.8475 123.547 2.8585  125.548 5.2583  121.162 6.2635  111.877 2.3500 109.827 2.8515 2.050804       3.695092  
1 1 1 -8  13 13 o 84.351  2.0364 71.912  2.3895  75.891  4.4172  67.224  5.2055  86.953  2.5400 81.750  3.1838 5.202614       4.072879  
1 1 1 -8  13 14 o 104.763 2.0454 109.093 2.7667  115.307 7.4530  105.425 4.4001  106.991 3.4830 102.535 2.1457 4.456322       4.090841  
1 1 1 -8  13 15 o 49.323  1.2198 24.379  0.8507  24.033  1.6760  24.735  1.7275  48.968  1.7113 49.677  1.7388 -0.7083511     2.439652  
1 1 1 -8  13 16 o 45.179  1.3355 20.477  0.8526  19.270  1.6788  21.723  1.7325  43.824  1.9154 46.535  1.8615 -2.710670      2.670938  
1 1 1 -8  13 17 o 46.856  1.4966 22.041  0.9562  22.419  2.2760  21.768  1.6490  47.158  2.4132 46.555  1.7710 0.6032562      2.993295  
1 1 1 -8  13 18 o 19.469  2.0935 4.1434  0.5103  2.8870  1.1794  5.1015  0.8994  16.446  3.6787 22.492  1.9994 -6.045588      4.186912  
1 1 1 -8  13 19 o 19.804  1.6595 4.0604  0.4393  3.6146  1.0415  4.3856  0.7598  18.779  2.7729 20.830  1.8238 -2.050367      3.318902  
1 1 1 -8  13 20 o 21.119  1.9628 5.0018  0.3660  4.0361  1.3968  5.3447  0.4959  19.181  3.7754 23.056  1.0755 -3.874971      3.925623  
1 1 1 -8  13 21 o 36.539  1.4973 13.743  0.7649  13.857  1.6779  13.648  1.4057  36.585  2.2931 36.492  1.9261 0.9367371E-01  2.994697  
1 1 1 -8  13 22 o 41.178  2.4008 18.590  1.3295  20.483  3.3135  17.322  2.2204  42.204  3.9256 40.152  2.7650 2.051514       4.801584  
1 1 1 -8  13 23 o 17.137  1.1379 2.9852  0.2627  3.4638  0.6664  2.6737  0.4337  18.146  1.8363 16.128  1.3445 2.017843       2.275846  
1 1 1 -8  13 24 o 5.9679  1.5541 0.3418  0.1598  0.4262  0.4432  0.2943  0.2500  6.5509  2.4743 5.3849  1.8811 1.165996       3.108192  
1 1 1 -8  14 1  o 54.748  1.9438 29.965  1.5016  31.567  3.1652  28.519  2.8568  56.136  2.8192 53.361  2.6769 2.775066       3.887644  
1 1 1 -8  14 2  o 124.067 1.9549 154.007 3.4073  151.386 6.3559  157.035 7.3446  122.945 2.5848 125.190 2.9334 -2.245132      3.909751  
1 1 1 -8  14 3  o 55.041  1.6323 30.476  1.2610  27.891  2.6179  32.879  2.4327  52.773  2.4804 57.309  2.1224 -4.535713      3.264508  
1 1 1 -8  14 4  o 9.4195  1.4545 0.9218  0.1917  1.1174  0.3628  0.7024  0.4067  10.567  1.7165 8.2720  2.3487 2.295053       2.909073  
1 1 1 -8  14 5  o 9.2077  1.3690 0.8753  0.1761  1.1042  0.3524  0.6465  0.3522  10.504  1.6774 7.9110  2.1640 2.593346       2.738026  
1 1 1 -8  14 6  o 88.792  2.7161 77.674  2.9347  74.371  4.4130  84.230  8.7606  86.147  2.5613 91.437  4.7905 -5.289879      5.432266  
1 1 1 -8  14 7  o 67.169  2.4759 45.351  2.3510  46.987  4.7188  43.727  4.6852  68.381  3.4504 65.957  3.5517 2.424370       4.951723  
1 1 1 -8  14 8  o 60.719  1.7662 36.777  1.4513  35.898  2.4608  38.042  3.5380  59.863  2.0554 61.574  2.8730 -1.711075      3.532476  
1 1 1 -8  14 9  o 91.971  2.3026 84.708  2.8625  83.284  4.8555  86.753  6.9736  91.108  2.6647 92.834  3.7559 -1.725548      4.605196  
1 1 1 -8  14 10 o 76.884  2.2238 59.092  2.3035  57.529  3.8760  61.382  5.6779  75.710  2.5598 78.058  3.6370 -2.348717      4.447505  
1 1 1 -8  14 11 o 9.2447  1.7533 0.8793  0.2249  0.8311  0.5834  0.9095  0.3659  9.1450  2.8695 9.3444  2.0154 -0.1994801     3.506548  
1 1 1 -8  14 12 o 85.876  2.1068 73.302  2.3537  70.766  3.7732  77.506  6.2563  84.010  2.2457 87.742  3.5652 -3.731697      4.213531  
1 1 1 -8  14 13 o 42.557  1.4398 18.113  0.8635  19.077  1.8394  17.260  1.6276  43.617  2.1086 41.496  1.9611 2.120609       2.879641  
1 1 1 -8  14 14 o 104.775 1.8982 110.534 2.8026  104.630 5.7634  116.122 5.4553  102.020 2.8246 107.531 2.5366 -5.511276      3.796447  
1 1 1 -8  14 15 o 96.469  1.7989 93.544  2.4542  93.068  4.8927  94.024  4.9241  96.223  2.5424 96.715  2.5457 -0.4921570     3.597810  
1 1 1 -8  14 16 o 32.728  1.2388 10.847  0.5652  9.4890  1.1857  12.083  1.0798  30.742  1.9286 34.715  1.5553 -3.973423      2.477536  
1 1 1 -8  14 17 o 10.770  1.5285 1.2333  0.2124  0.9976  0.5354  1.3883  0.3521  9.7775  2.6655 11.763  1.4968 -1.985243      3.057066  
1 1 1 -8  14 18 o 32.299  1.4773 10.683  0.6544  9.3844  1.4520  11.749  1.1914  30.438  2.3851 34.159  1.7439 -3.721035      2.954643  
1 1 1 -8  14 19 o 58.657  2.1119 35.439  1.7497  36.079  3.6226  34.841  3.3841  59.124  3.0636 58.190  2.9078 0.9332733      4.223866  
1 1 1 -8  14 20 o 15.746  2.0343 2.6557  0.3857  2.4839  1.0839  2.7506  0.5989  15.031  3.6393 16.462  1.8189 -1.431540      4.068536  
1 1 1 -8  14 21 o 31.704  1.7286 10.200  0.7359  12.107  1.8911  8.9848  1.2048  33.868  2.7918 29.540  2.0393 4.327860       3.457282  
1 1 1 -8  14 22 f 8.3658  1.8172 0.7246  0.2123  0.6855  0.6884  0.7420  0.3070  8.4331  3.1038 8.2984  1.8910 0.1346340      3.634478  
1 1 1 -8  14 23 o 10.811  1.8163 1.3093  0.2451  1.3343  0.7489  1.2972  0.3644  10.485  3.2434 11.137  1.6358 -0.6520929     3.632522  
1 1 1 -8  14 24 o 9.2074  1.9164 0.9909  0.2385  1.3330  0.7193  0.8212  0.3569  10.010  3.1922 8.4049  2.1214 1.605057       3.832844  
1 1 1 -8  15 1  o 303.323 2.4811 922.821 10.643  922.969 21.309  922.672 21.263  303.347 3.5123 303.300 3.5052 0.4699707E-01  4.962116  
1 1 1 -8  15 2  o 24.517  1.2180 6.0087  0.4219  5.6808  0.8164  6.3592  0.8730  23.826  1.7133 25.208  1.7317 -1.382292      2.435989  
1 1 1 -8  15 3  o 6.9461  1.4282 0.4881  0.1472  0.3890  0.3711  0.5533  0.2441  6.6021  2.2932 7.2901  1.7030 -0.6879907     2.856403  
1 1 1 -8  15 4  o 65.320  2.1092 41.934  1.8247  46.830  4.7666  38.897  2.9563  68.320  3.4884 62.320  2.3719 5.999821       4.218431  
1 1 1 -8  15 5  o 206.918 2.0832 429.348 6.0950  428.314 12.059  430.404 12.324  206.672 2.9173 207.164 2.9745 -0.4922333     4.166368  
1 1 1 -8  15 6  o 106.364 2.1236 113.774 3.1560  110.862 6.8699  116.248 5.8378  105.068 3.2693 107.661 2.7112 -2.593369      4.247203  
1 1 1 -8  15 7  o 66.881  1.9155 44.700  1.7553  43.731  3.0451  46.020  4.1438  66.056  2.3050 67.706  3.0601 -1.649994      3.831089  
1 1 1 -8  15 8  o 72.202  1.8379 52.332  1.8656  53.153  3.5315  51.411  3.9551  72.817  2.4249 71.588  2.7624 1.229103       3.675739  
1 1 1 -8  15 9  o 70.490  2.0688 49.872  2.0528  50.855  4.3730  49.002  3.8691  71.127  3.0741 69.853  2.7695 1.273460       4.137609  
1 1 1 -8  15 10 o 97.810  2.0911 95.888  2.8086  97.817  6.5701  94.448  4.9057  98.605  3.3315 97.016  2.5283 1.589104       4.182283  
1 1 1 -8  15 11 o 61.267  1.7881 37.977  1.4544  39.213  2.4431  36.158  3.5940  62.554  1.9528 59.981  2.9959 2.572174       3.576154  
1 1 1 -8  15 12 f 36.310  1.4279 13.084  0.7261  15.014  1.6272  11.528  1.3113  38.701  2.1022 33.918  1.9331 4.783279       2.855858  
1 1 1 -8  15 13 o 124.343 2.9698 155.568 5.1130  162.180 11.745  150.470 9.0549  126.527 4.6414 122.159 3.7062 4.368011       5.939574  
1 1 1 -8  15 14 o 22.752  1.6102 5.3010  0.5000  4.4159  1.0998  6.0388  0.9167  20.961  2.6235 24.543  1.8676 -3.581270      3.220362  
1 1 1 -8  15 15 o 26.651  1.3622 7.1367  0.5119  6.7452  1.0463  7.5119  1.0023  25.930  2.0175 27.372  1.8310 -1.441689      2.724463  
1 1 1 -8  15 16 o 22.899  1.4109 5.2616  0.4386  5.3225  1.0536  5.2181  0.7514  22.995  2.2910 22.804  1.6475 0.1903286      2.821898  
1 1 1 -8  15 17 o 12.787  1.5083 1.6772  0.2659  1.5057  0.5289  1.8506  0.5346  12.019  2.2825 13.555  1.9721 -1.535674      3.016505  
1 1 1 -8  15 18 o 22.849  1.4844 5.3406  0.4432  5.0074  1.1216  5.5582  0.7326  22.195  2.5268 23.502  1.5586 -1.307234      2.968811  
1 1 1 -8  15 19 o 18.508  1.7513 3.1451  0.3718  4.5864  1.3059  2.5714  0.5198  21.056  3.1010 15.960  1.6284 5.096028       3.502544  
1 1 1 -8  15 20 o 18.579  1.5350 3.5636  0.3640  3.4416  0.9672  3.6371  0.5836  18.207  2.6560 18.950  1.5398 -0.7426548     3.070045  
1 1 1 -8  15 21 o 36.990  2.0616 14.580  1.0505  14.811  2.4188  14.403  1.8570  36.944  3.2736 37.037  2.5069 -0.9306717E-01 4.123243  
1 1 1 -8  15 22 o 32.142  1.7451 11.002  0.7889  11.614  1.7023  10.474  1.4703  32.868  2.5895 31.415  2.3400 1.452879       3.490195  
1 1 1 -8  15 23 o 12.017  1.7037 1.5952  0.2530  1.7778  0.7205  1.4964  0.3900  12.108  2.9894 11.926  1.6349 0.1817503      3.407315  
1 1 1 -8  15 24 o 6.4485  2.2774 0.0000  0.0000  ?       ?       0.4661  0.3673  ?       ?      6.4485  2.2774 ?              ?         
1 1 1 -8  16 1  o 162.057 2.9029 265.552 6.2640  272.770 10.545  254.991 15.430  164.931 3.1968 159.183 4.8466 5.748093       5.805893  
1 1 1 -8  16 2  o 16.063  1.1672 2.5817  0.2650  2.7259  0.5386  2.4422  0.5216  16.504  1.6318 15.621  1.6694 0.8828382      2.334452  
1 1 1 -8  16 3  o 14.618  1.2895 2.1491  0.2634  2.0182  0.5652  2.2633  0.4933  14.198  1.9903 15.038  1.6402 -0.8402700     2.579022  
1 1 1 -8  16 4  o 267.331 2.2151 717.095 8.3743  715.583 16.661  718.624 16.837  267.052 3.1195 267.611 3.1458 -0.5592651     4.430270  
1 1 1 -8  16 5  o 29.834  1.4115 8.8954  0.5942  9.4631  1.2521  8.3827  1.1309  30.736  2.0368 28.931  1.9545 1.805813       2.822927  
1 1 1 -8  16 6  o 115.712 2.2793 134.968 3.6589  129.960 8.1393  139.058 6.6469  113.696 3.5794 117.727 2.8230 -4.030678      4.558680  
1 1 1 -8  16 7  o 33.973  1.2268 11.564  0.5887  12.259  1.1798  10.873  1.1749  34.993  1.6857 32.953  1.7827 2.039833       2.453535  
1 1 1 -8  16 8  o 39.188  1.2628 15.490  0.6926  17.988  1.3820  12.979  1.3885  42.383  1.6304 35.992  1.9289 6.391319       2.525681  
1 1 1 -8  16 9  o 39.890  1.2641 16.009  0.6991  16.563  1.2699  15.330  1.5555  40.670  1.5613 39.110  1.9885 1.559772       2.528203  
1 1 1 -8  16 10 o 67.548  1.7330 45.639  1.6349  44.269  2.9688  47.319  3.6385  66.442  2.2341 68.654  2.6499 -2.211884      3.466037  
1 1 1 -8  16 11 o 41.748  1.2614 17.485  0.7416  18.000  1.4236  16.925  1.5479  42.394  1.6789 41.101  1.8830 1.293049       2.522802  
1 1 1 -8  16 12 o 78.426  1.8065 61.723  1.8563  61.878  4.7884  61.624  3.0316  78.440  3.0523 78.412  1.9331 0.2834320E-01  3.612941  
1 1 1 -8  16 13 o 134.014 2.6829 179.923 4.7184  186.999 12.268  175.501 7.6672  135.895 4.5138 132.134 2.9013 3.761230       5.365850  
1 1 1 -8  16 14 o 47.974  1.3126 23.046  0.8784  22.755  1.5970  23.401  1.9521  47.650  1.6757 48.298  2.0209 -0.6476479     2.625265  
1 1 1 -8  16 15 f 49.544  1.3637 24.628  0.9554  24.596  1.8947  24.662  1.9272  49.512  1.9134 49.576  1.9437 -0.6349182E-01 2.727470  
1 1 1 -8  16 16 o 60.586  1.3003 36.784  1.0885  36.134  1.9257  37.628  2.5035  60.006  1.6046 61.166  2.0465 -1.159977      2.600548  
1 1 1 -8  16 17 o 64.924  2.4026 43.174  2.0523  43.060  5.2265  43.248  3.3793  64.535  4.0494 65.313  2.5870 -0.7779388     4.805181  
1 1 1 -8  16 18 f 30.049  1.4824 8.8743  0.5743  10.307  1.5929  8.0664  0.8982  31.805  2.5041 28.294  1.5872 3.510685       2.964778  
1 1 1 -8  16 19 o 14.932  1.7001 2.3331  0.3082  2.2842  0.8475  2.3610  0.4842  14.582  3.0086 15.282  1.5843 -0.7003860     3.400260  
1 1 1 -8  16 20 o 17.505  1.6229 3.1281  0.3736  3.3507  0.9733  2.9895  0.6063  17.889  2.7204 17.121  1.7706 0.7686939      3.245815  
1 1 1 -8  16 21 f 26.067  1.5042 6.8356  0.5115  8.1418  1.3943  6.0789  0.8077  27.772  2.5104 24.362  1.6578 3.409971       3.008394  
1 1 1 -8  16 22 o 16.686  1.4717 2.8590  0.3235  3.3311  0.8591  2.5740  0.5188  17.597  2.4412 15.775  1.6443 1.821719       2.943311  
1 1 1 -8  16 23 o 18.752  1.6122 3.8474  0.4180  5.2387  0.9541  2.7628  0.7438  21.799  2.1885 15.706  2.3680 6.092559       3.224447  
1 1 1 -8  16 24 o 11.378  2.5653 0.0000  0.0000  ?       ?       1.6169  0.5698  ?       ?      11.378  2.5653 ?              ?         
1 1 1 -8  17 1  o 80.399  2.7921 64.051  2.2796  62.946  3.1121  67.078  8.5227  79.285  1.9626 81.512  5.2279 -2.226814      5.584138  
1 1 1 -8  17 2  o 76.259  1.9014 58.017  1.8790  59.521  4.9837  57.106  3.0163  77.004  3.2360 75.514  1.9972 1.489868       3.802708  
1 1 1 -8  17 3  o 153.266 2.2355 235.796 4.8444  233.823 9.5506  237.827 9.8311  152.622 3.1288 153.911 3.1938 -1.288971      4.470985  
1 1 1 -8  17 4  o 40.101  1.3107 16.104  0.7430  16.880  1.5039  15.347  1.4684  41.056  1.8315 39.146  1.8756 1.909695       2.621485  
1 1 1 -8  17 5  o 29.337  1.1498 8.6143  0.4727  8.6401  1.0263  8.5923  0.8763  29.375  1.7468 29.299  1.4955 0.7639885E-01  2.299524  
1 1 1 -8  17 6  o 27.352  1.1187 7.4977  0.4317  7.2373  0.8870  7.7446  0.8410  26.887  1.6494 27.816  1.5117 -0.9289703     2.237326  
1 1 1 -8  17 7  o 81.942  1.5881 67.656  1.8265  60.850  3.7567  74.096  3.5549  77.895  2.4114 85.989  2.0671 -8.093689      3.176114  
1 1 1 -8  17 8  o 52.669  1.4700 28.260  1.0351  30.331  1.7824  25.392  2.4688  55.033  1.6194 50.306  2.4538 4.726913       2.939992  
1 1 1 -8  17 9  o 86.480  1.4479 74.231  1.7000  79.396  4.1548  70.655  2.8773  88.972  2.3349 83.989  1.7129 4.982628       2.895836  
1 1 1 -8  17 10 o 76.208  2.1666 58.336  2.3335  55.735  4.5415  61.085  4.7994  74.464  3.0495 77.952  3.0785 -3.488007      4.333166  
1 1 1 -8  17 11 o 36.482  1.3786 13.341  0.7077  13.264  1.4995  13.411  1.3402  36.377  2.0610 36.587  1.8316 -0.2101593     2.757255  
1 1 1 -8  17 12 o 62.440  1.7480 39.088  1.5419  41.058  3.1976  37.254  2.9777  63.955  2.4999 60.925  2.4437 3.029831       3.495928  
1 1 1 -8  17 13 o 164.420 2.2677 271.013 4.9787  279.039 12.474  265.682 8.2858  166.217 3.7522 162.624 2.5475 3.592987       4.535333  
1 1 1 -8  17 14 o 69.660  1.4993 48.643  1.4623  48.022  2.6930  49.380  3.1998  69.195  1.9459 70.126  2.2815 -0.9318237     2.998629  
1 1 1 -8  17 15 o 77.635  1.8272 61.158  1.9426  63.869  3.4458  57.655  4.4530  79.708  2.1615 75.562  2.9465 4.145943       3.654365  
1 1 1 -8  17 16 o 22.762  1.4498 5.2176  0.4643  5.1489  0.9818  5.2792  0.8807  22.612  2.1711 22.913  1.9219 -0.3017635     2.899527  
1 1 1 -8  17 17 o 8.9636  1.3725 0.8440  0.1681  0.6895  0.3879  0.9622  0.2968  8.1430  2.2879 9.7841  1.5167 -1.641075      2.744974  
1 1 1 -8  17 18 o 15.112  1.7577 2.3620  0.3341  2.4013  0.8801  2.3380  0.5385  15.014  3.0371 15.211  1.7702 -0.1963215     3.515357  
1 1 1 -8  17 19 o 12.852  1.3718 1.4547  0.2108  2.5108  0.7233  1.0203  0.2975  15.655  2.3102 10.050  1.4800 5.604224       2.743642  
1 1 1 -8  17 20 o 11.183  1.8370 1.2876  0.2115  1.3741  0.8490  1.2589  0.2817  11.206  3.4505 11.160  1.2620 0.4577923E-01  3.674057  
1 1 1 -8  17 21 o 17.633  1.2576 3.2760  0.3008  2.6652  0.6619  3.7848  0.5514  16.000  2.0684 19.266  1.4310 -3.266177      2.515164  
1 1 1 -8  17 22 o 22.968  1.9600 5.6208  0.5640  6.9704  1.6475  4.9182  0.8576  24.392  3.3771 21.544  1.9904 2.847618       3.920017  
1 1 1 -8  17 23 o 10.991  1.9168 1.4743  0.2877  1.3657  0.7275  1.5453  0.4759  10.288  3.1995 11.694  2.1120 -1.406540      3.833700  
1 1 1 -8  17 24 o 5.7578  1.9655 0.0000  0.0000  ?       ?       0.3735  0.2718  ?       ?      5.7578  1.9655 ?              ?         
1 1 1 -8  18 1  o 120.243 1.7067 144.843 2.8977  147.709 6.0237  142.187 5.5836  121.380 2.4813 119.106 2.3440 2.274178       3.413398  
1 1 1 -8  18 2  o 22.516  1.4654 5.0322  0.4619  4.5098  0.8333  5.6818  1.0362  21.219  1.9635 23.813  2.1758 -2.593918      2.930767  
1 1 1 -8  18 3  o 105.748 2.0121 112.235 3.0059  110.972 6.1516  113.443 5.8782  105.156 2.9250 106.340 2.7639 -1.184822      4.024236  
1 1 1 -8  18 4  o 124.156 1.8676 154.699 3.2646  152.417 6.8692  156.766 6.2214  123.263 2.7864 125.049 2.4876 -1.785828      3.735240  
1 1 1 -8  18 5  o 21.267  1.3457 4.5294  0.4047  4.4882  0.8036  4.5711  0.8154  21.170  1.8979 21.364  1.9084 -0.1944847     2.691453  
1 1 1 -8  18 6  o 38.199  1.3085 14.848  0.6894  16.945  1.2947  12.460  1.4747  41.139  1.5736 35.260  2.0911 5.879055       2.617046  
1 1 1 -8  18 7  o 73.362  1.5925 53.977  1.6495  54.054  3.1936  53.894  3.4115  73.424  2.1748 73.301  2.3270 0.1231995      3.185083  
1 1 1 -8  18 8  o 30.508  1.5300 9.3049  0.6583  8.6587  1.2460  10.029  1.3958  29.390  2.1198 31.626  2.2067 -2.236769      3.059902  
1 1 1 -8  18 9  o 123.166 2.0780 152.453 3.6102  152.085 7.5238  152.793 6.9407  122.999 3.0585 123.334 2.8138 -0.3357468     4.155921  
1 1 1 -8  18 10 o 53.090  1.3737 28.173  1.0256  27.145  1.9125  29.361  2.2115  52.055  1.8370 54.126  2.0429 -2.070827      2.747355  
1 1 1 -8  18 11 o 112.003 2.0913 126.125 3.3118  122.350 6.5843  129.945 6.6633  110.311 2.9844 113.694 2.9304 -3.383308      4.182568  
1 1 1 -8  18 12 o 52.658  1.4160 27.830  1.0514  26.964  2.1738  28.642  2.0362  51.857  2.0959 53.459  1.9045 -1.602371      2.831959  
1 1 1 -8  18 13 o 90.601  1.9255 83.244  2.4070  88.501  4.3706  76.800  5.3576  93.880  2.3278 87.322  3.0678 6.558502       3.850922  
1 1 1 -8  18 14 o 55.383  1.3366 30.761  1.0456  33.062  2.1317  28.546  2.0524  57.418  1.8563 53.347  1.9236 4.070866       2.673180  
1 1 1 -8  18 15 o 33.337  1.3287 11.150  0.6256  11.889  1.3008  10.464  1.2054  34.400  1.8907 32.275  1.8674 2.124920       2.657459  
1 1 1 -8  18 16 o 95.205  3.1501 94.030  4.2340  95.440  8.7983  92.722  8.1616  95.783  4.5928 94.626  4.3126 1.156517       6.300177  
1 1 1 -8  18 17 o 41.960  1.4449 17.717  0.8535  16.302  1.5902  19.356  1.8423  40.174  1.9792 43.746  2.1057 -3.572521      2.889819  
1 1 1 -8  18 18 o 62.117  2.5144 40.085  2.1639  42.264  4.9672  38.404  3.8341  63.317  3.9225 60.918  3.1470 2.399883       5.028840  
1 1 1 -8  18 19 o 14.948  1.2956 2.3225  0.2635  1.8855  0.5762  2.6906  0.4855  13.582  2.1214 16.314  1.4880 -2.732459      2.591233  
1 1 1 -8  18 20 o 9.8598  1.4908 0.8922  0.1788  1.7563  0.5790  0.5061  0.2587  12.813  2.3467 6.9064  1.8394 5.906793       2.981619  
1 1 1 -8  18 21 o 8.0317  1.4449 0.6963  0.1807  0.2808  0.3706  1.0915  0.3526  5.9355  2.2564 10.128  1.8054 -4.192376      2.889788  
1 1 1 -8  18 22 f 11.199  1.8219 1.4640  0.3258  0.4369  0.6793  2.4106  0.6261  7.4184  2.9851 14.980  2.0897 -7.561494      3.643884  
1 1 1 -8  18 23 o 8.9909  1.6081 0.9520  0.2061  0.8054  0.4120  1.0988  0.4123  8.2406  2.3717 9.7413  2.1723 -1.500772      3.216186  
1 1 1 -8  19 1  o 15.745  1.2751 2.4764  0.2830  2.3518  0.5347  2.6165  0.6014  15.326  1.7443 16.164  1.8603 -0.8381529     2.550157  
1 1 1 -8  19 2  o 26.202  1.0798 6.8715  0.3999  6.8877  0.8170  6.8560  0.7833  26.232  1.5572 26.172  1.4964 0.5932999E-01  2.159647  
1 1 1 -8  19 3  o 53.757  1.5592 28.847  1.1813  32.098  2.5185  25.975  2.2250  56.598  2.2249 50.916  2.1850 5.681957       3.118370  
1 1 1 -8  19 4  o 51.118  1.5566 26.188  1.1251  26.282  2.2274  26.092  2.2735  51.212  2.1746 51.024  2.2279 0.1883316      3.113289  
1 1 1 -8  19 5  o 68.099  1.5359 46.418  1.4763  48.517  3.0981  44.506  2.8200  69.564  2.2268 66.635  2.1160 2.929268       3.071845  
1 1 1 -8  19 6  o 115.775 2.4187 135.265 3.8951  138.355 7.1103  131.521 8.6141  117.322 3.0303 114.227 3.7706 3.094933       4.837327  
1 1 1 -8  19 7  f 124.874 1.8998 156.572 3.3539  154.589 6.7722  158.518 6.6446  124.082 2.7289 125.665 2.6438 -1.582771      3.799561  
1 1 1 -8  19 8  o 138.947 2.1101 194.023 4.1116  194.130 8.8884  193.931 7.6507  138.931 3.1989 138.963 2.7528 -0.3225708E-01 4.220267  
1 1 1 -8  19 9  o 97.770  1.8194 95.614  2.1430  96.912  6.3576  94.953  3.2327  98.167  3.2382 97.372  1.6600 0.7957077      3.638854  
1 1 1 -8  19 10 o 35.702  1.3944 12.811  0.6967  12.329  1.4995  13.229  1.3013  35.066  2.1381 36.339  1.7905 -1.272095      2.788810  
1 1 1 -8  19 11 o 73.548  1.6091 54.290  1.6721  55.501  3.2912  53.039  3.3990  74.389  2.2121 72.708  2.3374 1.681396       3.218236  
1 1 1 -8  19 12 o 123.370 2.0540 151.396 2.8987  157.831 9.3177  148.491 4.2077  125.013 3.7267 121.727 1.7283 3.285446       4.107980  
1 1 1 -8  19 13 o 100.787 1.8656 102.196 2.6571  105.894 5.2861  98.458  5.3425  102.634 2.5752 98.939  2.6999 3.694527       3.731099  
1 1 1 -8  19 14 o 54.258  1.5008 29.646  1.1360  30.293  2.0908  28.876  2.4877  54.933  1.9030 53.583  2.3214 1.349876       3.001693  
1 1 1 -8  19 15 o 20.413  1.2466 4.2088  0.3564  3.8328  0.7461  4.5526  0.6824  19.527  1.9104 21.298  1.6020 -1.770889      2.493201  
1 1 1 -8  19 16 o 31.504  1.4850 9.9261  0.6300  10.532  1.5642  9.5178  1.0548  32.253  2.4249 30.756  1.7148 1.497650       2.969955  
1 1 1 -8  19 17 f 43.099  1.7505 18.563  1.0482  14.622  1.8384  23.793  2.4389  37.895  2.4256 48.304  2.5246 -10.40907      3.501005  
1 1 1 -8  19 18 o 8.4073  1.6257 0.7284  0.1903  0.4013  0.6171  0.8742  0.2751  7.5087  2.8961 9.3059  1.4779 -1.797190      3.251361  
1 1 1 -8  19 19 o 12.682  1.2773 1.6340  0.2282  1.8499  0.4881  1.4445  0.4285  13.464  1.8124 11.899  1.8005 1.564956       2.554688  
1 1 1 -8  19 20 o 28.812  2.3508 8.9781  0.8563  9.4640  2.3493  8.6994  1.3474  28.792  4.0799 28.833  2.3366 -0.4098511E-01 4.701625  
1 1 1 -8  19 21 o 24.255  2.6917 6.9847  0.7816  6.4256  2.0927  7.3180  1.2476  22.298  4.8289 26.213  2.3797 -3.915583      5.383422  
1 1 1 -8  19 22 o 18.249  2.6714 4.3890  0.6075  3.9835  1.6602  4.6231  0.9580  16.085  4.8000 20.412  2.3465 -4.327778      5.342852  
1 1 1 -8  19 23 o 12.052  2.1837 1.9724  0.3799  1.6304  0.7894  2.2897  0.7324  10.704  3.3335 13.400  2.8216 -2.695245      4.367316  
1 1 1 -8  20 1  o 78.580  1.6279 61.939  1.7237  61.691  4.1922  62.113  2.9272  78.413  2.6732 78.748  1.8586 -0.3355331     3.255784  
1 1 1 -8  20 2  o 64.253  1.5404 41.265  1.3611  42.219  3.1747  40.549  2.3826  64.882  2.4465 63.624  1.8724 1.258133       3.080777  
1 1 1 -8  20 3  o 51.844  1.4439 27.007  1.0536  25.500  2.1826  28.412  2.0369  50.436  2.1638 53.252  1.9125 -2.816013      2.887845  
1 1 1 -8  20 4  o 90.151  1.4066 80.388  1.7629  71.710  3.1019  91.814  4.0839  84.603  1.8332 95.698  2.1337 -11.09570      2.813101  
1 1 1 -8  20 5  o 16.086  1.2957 2.5920  0.2947  2.4883  0.5808  2.6987  0.5981  15.760  1.8428 16.413  1.8220 -0.6530676     2.591481  
1 1 1 -8  20 6  o 79.072  1.5453 61.282  1.4628  67.017  4.4855  58.506  2.1708  81.697  2.7452 76.448  1.4198 5.249275       3.090606  
1 1 1 -8  20 7  o 160.180 2.5432 258.338 5.7555  262.664 11.865  254.262 11.178  161.457 3.6743 158.904 3.5171 2.553146       5.086334  
1 1 1 -8  20 8  o 47.197  1.4153 22.321  0.9443  22.501  1.9256  22.148  1.8529  47.382  2.0320 47.012  1.9707 0.3703232      2.830679  
1 1 1 -8  20 9  o 18.042  1.2359 3.2477  0.3103  3.3840  0.7009  3.1395  0.5569  18.377  1.9070 17.707  1.5727 0.6705666      2.471855  
1 1 1 -8  20 10 o 24.690  1.1944 6.1050  0.4134  6.1268  0.8964  6.0863  0.7671  24.727  1.8126 24.652  1.5559 0.7533646E-01  2.388772  
1 1 1 -8  20 11 o 121.418 2.5410 148.929 4.3150  145.247 9.3549  152.082 8.0093  119.933 3.9001 122.903 3.2584 -2.969498      5.082084  
1 1 1 -8  20 12 o 57.262  1.6592 32.809  1.3329  31.328  2.4529  34.571  2.9193  55.867  2.1953 58.656  2.4885 -2.789009      3.318462  
1 1 1 -8  20 13 o 113.428 2.3882 130.094 3.7400  128.041 8.5085  131.704 6.6734  112.494 3.7817 114.362 2.9177 -1.867744      4.776439  
1 1 1 -8  20 14 o 82.450  1.6861 68.293  1.9307  66.806  3.4572  70.174  4.3728  81.499  2.1210 83.401  2.6216 -1.902466      3.372128  
1 1 1 -8  20 15 o 25.495  1.3036 6.5553  0.4605  6.3968  1.0335  6.6827  0.8305  25.198  2.0506 25.792  1.6101 -0.5933590     2.607206  
1 1 1 -8  20 16 o 46.364  1.7175 21.757  1.1223  22.621  2.3821  20.987  2.1221  47.207  2.5230 45.520  2.3309 1.686661       3.434942  
1 1 1 -8  20 17 o 24.167  1.2247 5.9032  0.4180  5.8051  0.8574  5.9964  0.8155  23.963  1.7890 24.371  1.6730 -0.4082451     2.449389  
1 1 1 -8  20 18 o 27.460  1.8987 7.5425  0.6246  8.5792  1.9239  7.0442  0.9249  28.564  3.3678 26.357  1.7546 2.206476       3.797456  
1 1 1 -8  20 19 o 27.620  1.9747 8.0913  0.7150  7.7012  1.7944  8.3497  1.1887  26.758  3.3531 28.482  2.0867 -1.723915      3.949374  
1 1 1 -8  20 20 o 8.8311  1.6925 0.8344  0.2054  0.8667  0.5484  0.8151  0.3285  8.9489  2.7769 8.7134  1.9358 0.2355080      3.385011  
1 1 1 -8  20 21 f 20.355  1.8161 4.6104  0.5057  3.6973  1.0671  5.4330  0.9613  18.128  2.9432 22.582  2.1285 -4.453829      3.632196  
1 1 1 -8  20 22 o 9.6549  1.6159 1.0963  0.2267  0.7111  0.5133  1.4011  0.4060  7.8723  2.7006 11.437  1.7751 -3.565159      3.231781  
1 1 1 -8  20 23 o 6.5166  1.6430 0.4620  0.1848  0.3526  0.5487  0.5175  0.2787  6.3651  2.6368 6.6680  1.9608 -0.3028684     3.285971  
1 1 1 -8  21 1  o 128.321 1.7687 165.264 3.2027  164.630 6.6499  165.853 6.1784  128.066 2.5963 128.576 2.4026 -0.5096283     3.537419  
1 1 1 -8  21 2  o 57.940  1.3177 33.728  1.0608  32.769  2.3561  34.514  1.9294  57.176  2.0603 58.704  1.6434 -1.527534      2.635464  
1 1 1 -8  21 3  o 37.452  1.1434 14.033  0.6050  15.012  1.2497  13.115  1.1726  38.717  1.6138 36.188  1.6201 2.528980       2.286777  
1 1 1 -8  21 4  o 22.622  1.3561 5.1390  0.4325  4.7104  0.8696  5.5631  0.8605  21.680  2.0056 23.565  1.8258 -1.885086      2.712250  
1 1 1 -8  21 5  o 56.583  1.6299 31.710  1.2689  29.257  2.1873  35.098  3.0220  54.029  2.0242 59.137  2.5551 -5.108219      3.259722  
1 1 1 -8  21 6  o 56.496  1.2163 32.004  0.9702  29.889  1.9383  34.123  1.9425  54.622  1.7743 58.369  1.6640 -3.747173      2.432503  
1 1 1 -8  21 7  o 67.162  1.5003 45.260  1.4021  44.809  3.1182  45.629  2.5476  66.841  2.3326 67.484  1.8876 -0.6432800     3.000654  
1 1 1 -8  21 8  o 28.905  1.3798 8.4090  0.5605  7.4021  1.1291  9.4014  1.1130  27.175  2.0774 30.634  1.8165 -3.459249      2.759624  
1 1 1 -8  21 9  o 126.706 2.8889 162.574 4.9917  159.721 11.735  164.686 8.6866  125.536 4.6740 127.875 3.3965 -2.338646      5.777765  
1 1 1 -8  21 10 o 38.968  1.1314 15.189  0.6226  14.577  1.1960  15.854  1.2985  38.151  1.5675 39.785  1.6319 -1.633579      2.262788  
1 1 1 -8  21 11 o 64.846  1.4143 42.185  1.2796  42.062  2.8236  42.286  2.3401  64.742  2.1806 64.950  1.8015 -0.2080612     2.828509  
1 1 1 -8  21 12 f 105.809 2.8196 113.607 4.1609  110.602 9.1128  116.133 7.6570  104.389 4.3648 107.229 3.5704 -2.840469      5.639102  
1 1 1 -8  21 13 o 86.982  2.4462 76.649  3.0085  74.445  5.9772  78.882  6.0575  85.715  3.4867 88.250  3.4320 -2.535255      4.892388  
1 1 1 -8  21 14 o 61.530  1.4722 38.092  1.2810  38.381  2.5523  37.801  2.5718  61.767  2.0661 61.293  2.0979 0.4741020      2.944472  
1 1 1 -8  21 15 o 30.628  1.3290 9.4867  0.5722  8.6996  1.1777  10.230  1.1129  29.373  2.0048 31.884  1.7452 -2.511435      2.657999  
1 1 1 -8  21 16 o 27.758  1.2662 7.7800  0.4964  7.6586  1.0167  7.8958  0.9700  27.538  1.8460 27.978  1.7336 -0.4393120     2.532364  
1 1 1 -8  21 17 o 8.4241  1.3211 0.7455  0.1567  0.5555  0.3308  0.9165  0.2977  7.3184  2.1311 9.5297  1.5619 -2.211321      2.642213  
1 1 1 -8  21 18 o 35.484  1.8731 13.232  0.8862  12.125  2.1280  14.023  1.5187  33.938  3.1351 37.031  2.0506 -3.093384      3.746234  
1 1 1 -8  21 19 o 15.704  1.9072 2.6998  0.3537  2.4419  0.9963  2.8418  0.5484  14.720  3.4423 16.688  1.6431 -1.968429      3.814342  
1 1 1 -8  21 20 o 35.614  3.0969 15.502  1.4507  13.718  3.4194  16.816  2.5196  32.407  5.2756 38.821  3.2452 -6.413136      6.193774  
1 1 1 -8  21 21 o 5.2024  1.4384 0.1908  0.1420  0.1098  0.4232  0.2317  0.2137  5.4636  2.2925 4.9412  1.7379 0.5224204      2.876774  
1 1 1 -8  21 22 o 11.852  1.8355 1.6929  0.2971  1.4830  0.6955  1.8494  0.5186  10.739  3.0783 12.964  2.0002 -2.225194      3.671100  
1 1 1 -8  21 23 o 13.933  2.2525 0.0000  0.0000  ?       ?       2.3543  0.6277  ?       ?      13.933  2.2525 ?              ?         
1 1 1 -8  22 1  o 87.131  0.4321 75.947  0.5318  75.431  1.0908  76.438  1.0377  86.841  0.6280 87.420  0.5935 -0.5788498     0.8641148 
1 1 1 -8  22 2  o 91.871  0.7327 84.131  0.9107  86.329  2.2165  82.598  1.5459  92.877  1.1932 90.866  0.8507 2.011871       1.465398  
1 1 1 -8  22 3  o 115.019 2.1335 132.789 3.4603  136.716 7.2998  129.251 6.5790  116.611 3.1300 113.426 2.9001 3.185425       4.267026  
1 1 1 -8  22 4  o 57.369  1.5289 33.426  1.2029  29.783  2.6884  36.376  2.1769  54.480  2.4673 60.257  1.8064 -5.776939      3.057837  
1 1 1 -8  22 5  o 62.688  1.3916 39.133  1.2124  41.688  2.7695  37.143  2.1564  64.483  2.1474 60.892  1.7706 3.591602       2.783284  
1 1 1 -8  22 6  o 33.261  1.3229 11.086  0.6221  10.865  1.2493  11.304  1.2391  32.931  1.8969 33.591  1.8443 -0.6606865     2.645713  
1 1 1 -8  22 7  o 31.536  1.3566 9.9377  0.6035  10.818  1.2762  9.1476  1.1451  32.857  1.9420 30.215  1.8948 2.641796       2.713228  
1 1 1 -8  22 8  o 92.582  1.6626 84.489  1.5587  89.353  5.8690  82.730  2.1223  94.246  3.1137 90.918  1.1672 3.328156       3.325259  
1 1 1 -8  22 9  o 115.237 2.4378 133.350 3.9034  137.372 8.8341  130.165 6.9934  116.706 3.7848 113.768 3.0735 2.937767       4.875576  
1 1 1 -8  22 10 o 49.944  1.3220 25.032  0.9319  24.185  1.9075  25.841  1.8221  49.112  1.9420 50.775  1.7943 -1.663067      2.644005  
1 1 1 -8  22 11 o 116.103 1.8080 135.941 2.7646  133.478 7.0122  137.544 4.5640  115.106 3.0460 117.101 1.9487 -1.995361      3.616012  
1 1 1 -8  22 12 o 24.263  1.2860 5.8804  0.4370  6.2061  0.9655  5.6110  0.7984  24.870  1.9410 23.657  1.6875 1.212536       2.571982  
1 1 1 -8  22 13 o 25.593  1.3190 6.5043  0.4675  7.2298  1.0922  5.9613  0.8174  26.815  2.0365 24.370  1.6770 2.444485       2.638092  
1 1 1 -8  22 14 o 27.371  1.2655 7.5327  0.4886  7.5871  1.0210  7.4828  0.9372  27.460  1.8590 27.283  1.7175 0.1770287      2.530974  
1 1 1 -8  22 15 o 12.125  1.1002 1.4678  0.1874  1.6917  0.4106  1.2797  0.3448  12.969  1.5831 11.282  1.5283 1.686789       2.200429  
1 1 1 -8  22 16 o 27.170  1.2737 7.4655  0.4865  7.4196  1.0356  7.5062  0.9175  27.073  1.9126 27.268  1.6824 -0.1951714     2.547308  
1 1 1 -8  22 17 o 13.328  1.3517 1.7571  0.2375  2.0485  0.6326  1.5819  0.3802  14.147  2.2357 12.510  1.5198 1.637812       2.703364  
1 1 1 -8  22 18 o 29.897  1.8453 9.4648  0.7460  8.4580  1.7186  10.237  1.3181  28.244  3.0425 31.550  2.0889 -3.306622      3.690569  
1 1 1 -8  22 19 o 21.461  1.6269 4.8926  0.4775  4.2170  1.0527  5.4535  0.8740  19.932  2.6408 22.990  1.9008 -3.057533      3.253742  
1 1 1 -8  22 20 o 12.313  1.9113 1.7448  0.3080  1.3316  0.8070  1.9998  0.4980  10.745  3.3756 13.881  1.7940 -3.136217      3.822670  
1 1 1 -8  22 21 o 23.604  2.9213 7.4178  0.9026  7.5551  2.1537  7.3188  1.5537  22.470  4.9269 24.737  3.1404 -2.267181      5.842641  
1 1 1 -8  22 22 o 7.8250  1.7123 0.7299  0.2129  0.4559  0.6391  0.8668  0.3192  6.9455  2.8581 8.7045  1.8867 -1.759021      3.424694  
1 1 1 -8  23 1  o 107.651 2.0385 117.045 2.8081  114.011 7.4823  118.867 4.4951  106.406 3.5159 108.895 2.0640 -2.489670      4.076988  
1 1 1 -8  23 2  o 20.951  1.8061 2.5048  0.2812  1.4431  0.3272  8.9940  2.0002  12.007  1.3628 29.896  3.3453 -17.88942      3.612199  
1 1 1 -8  23 3  o 69.358  1.2334 49.776  0.6730  45.555  3.2262  50.889  0.8503  67.387  2.3938 71.329  0.5961 -3.942200      2.466892  
1 1 1 -8  23 4  o 166.770 1.8319 278.926 4.3156  286.657 8.9394  271.711 8.3436  168.989 2.6450 164.550 2.5353 4.439316       3.663806  
1 1 1 -8  23 5  o 62.923  1.4279 39.925  1.2148  38.232  2.8927  41.150  2.0943  61.743  2.3425 64.103  1.6335 -2.360508      2.855840  
1 1 1 -8  23 6  o 131.704 1.6459 169.791 2.7907  191.167 7.7030  157.648 4.3760  137.958 2.7918 125.450 1.7441 12.50872       3.291838  
1 1 1 -8  23 7  o 108.180 1.9962 118.401 2.7345  114.627 7.3996  120.613 4.3375  106.668 3.4685 109.691 1.9771 -3.023605      3.992438  
1 1 1 -8  23 8  o 79.097  1.8767 62.405  1.6700  63.940  5.4607  61.729  2.4056  79.682  3.4266 78.512  1.5320 1.169975       3.753449  
1 1 1 -8  23 9  o 90.341  1.4371 82.078  1.8135  79.270  3.9392  84.473  3.3605  88.881  2.2160 91.802  1.8303 -2.920532      2.874134  
1 1 1 -8  23 10 o 63.368  1.3430 40.403  1.1974  43.289  2.3329  37.358  2.4602  65.713  1.7751 61.024  2.0158 4.689339       2.685933  
1 1 1 -8  23 11 o 16.210  1.3073 2.6637  0.2870  2.4601  0.6717  2.8156  0.5012  15.656  2.1452 16.765  1.4947 -1.109106      2.614622  
1 1 1 -8  23 12 o 42.465  1.1722 18.105  0.7031  18.642  1.3840  17.549  1.4290  43.110  1.6052 41.819  1.7085 1.291100       2.344322  
1 1 1 -8  23 13 o 36.414  1.1956 13.293  0.6148  12.401  1.1803  14.261  1.2830  35.144  1.6793 37.685  1.7023 -2.540985      2.391214  
1 1 1 -8  23 14 o 42.949  1.7169 18.801  0.9805  18.026  2.4176  19.330  1.6496  42.094  2.8716 43.803  1.8830 -1.708939      3.433880  
1 1 1 -8  23 15 f 16.748  1.1435 2.8534  0.2669  2.4796  0.5587  3.1952  0.5109  15.675  1.7823 17.822  1.4333 -2.147280      2.287060  
1 1 1 -8  23 16 o 27.275  1.1286 7.4823  0.4280  7.7587  0.9681  7.2632  0.7672  27.700  1.7475 26.850  1.4287 0.8500957      2.257187  
1 1 1 -8  23 17 f 33.303  2.2057 11.760  0.9276  11.042  2.4712  12.192  1.4851  32.080  3.8517 34.527  2.1506 -2.447132      4.411435  
1 1 1 -8  23 18 o 16.198  1.6981 2.8571  0.3414  2.3742  0.8489  3.1820  0.5711  14.722  2.9873 17.675  1.6155 -2.953829      3.396105  
1 1 1 -8  23 19 o 22.467  1.8214 5.4432  0.5208  5.1098  1.3645  5.6491  0.8423  21.544  3.1667 23.389  1.8007 -1.845148      3.642846  
1 1 1 -8  23 20 o 15.521  1.3905 2.5665  0.3002  2.3320  0.6427  2.7720  0.5633  14.755  2.1779 16.288  1.7294 -1.533053      2.780970  
1 1 1 -8  23 21 o 9.1532  1.5200 0.9700  0.1843  0.7837  0.5069  1.0764  0.2895  8.1662  2.6842 10.140  1.4273 -1.973951      3.040096  
1 1 1 -8  23 22 o 12.076  1.4769 1.7210  0.2341  1.4553  0.5307  1.9308  0.4189  10.807  2.5024 13.346  1.5695 -2.538487      2.953868  
1 1 1 -8  24 1  o 97.067  2.6026 93.641  3.4614  103.687 8.3399  86.513  5.9174  101.372 4.1135 92.762  3.1896 8.610367       5.205224  
1 1 1 -8  24 2  o 73.682  2.5841 53.875  2.5780  50.110  4.3193  59.449  6.3949  70.614  3.0584 76.751  4.1660 -6.137199      5.168145  
1 1 1 -8  24 3  o 187.058 3.8764 350.321 8.9245  338.341 13.592  373.226 25.987  183.270 3.7083 190.846 6.8084 -7.576614      7.752816  
1 1 1 -8  24 4  o 30.992  1.4106 9.3181  0.5811  11.200  1.5361  8.1726  0.9348  33.418  2.2983 28.566  1.6362 4.851288       2.821244  
1 1 1 -8  24 5  o 75.698  1.3195 58.625  1.3166  51.696  3.2102  63.442  2.2321  71.792  2.2358 79.603  1.4020 -7.811653      2.639010  
1 1 1 -8  24 6  o 45.612  1.1398 20.905  0.7176  20.298  1.6274  21.384  1.2836  45.008  1.8079 46.215  1.3887 -1.207108      2.279673  
1 1 1 -8  24 7  o 33.147  1.3262 11.046  0.6086  10.713  1.3668  11.313  1.0971  32.687  2.0907 33.608  1.6322 -0.9202881     2.652389  
1 1 1 -8  24 8  o 110.748 2.0014 124.660 2.8818  117.651 7.3855  129.145 4.7257  108.026 3.4184 113.470 2.0824 -5.444008      4.002723  
1 1 1 -8  24 9  o 35.158  1.2621 12.391  0.6271  12.434  1.2818  12.350  1.2279  35.216  1.8200 35.100  1.7491 0.1156197      2.524198  
1 1 1 -8  24 10 o 42.077  1.1490 17.740  0.6837  17.868  1.3791  17.615  1.3559  42.227  1.6329 41.927  1.6170 0.3001595      2.298069  
1 1 1 -8  24 11 o 39.059  1.3495 15.309  0.7428  15.486  1.5664  15.148  1.4129  39.267  1.9946 38.850  1.8183 0.4164505      2.699013  
1 1 1 -8  24 12 o 46.241  1.5937 21.527  1.0411  21.309  2.0219  21.757  2.1462  46.008  2.1973 46.473  2.3091 -0.4650536     3.187488  
1 1 1 -8  24 13 o 72.711  2.6645 54.543  2.7012  52.112  5.8738  56.612  5.0010  71.003  4.1363 74.419  3.3600 -3.415680      5.329018  
1 1 1 -8  24 14 o 33.449  1.4592 11.443  0.6774  9.6891  1.4216  13.040  1.2940  30.929  2.2982 35.970  1.7987 -5.040600      2.918438  
1 1 1 -8  24 15 o 33.245  2.0483 11.494  0.8410  10.911  2.3388  11.821  1.3133  32.322  3.6179 34.168  1.9217 -1.845936      4.096628  
1 1 1 -8  24 16 o 18.781  1.6869 3.6941  0.4170  3.2622  1.0151  3.9951  0.7076  17.723  2.8640 19.840  1.7832 -2.117075      3.373797  
1 1 1 -8  24 17 o 17.019  1.6487 3.2258  0.3236  2.4168  0.8644  3.7098  0.5172  14.889  3.0082 19.149  1.3505 -4.260617      3.297417  
1 1 1 -8  24 18 o 39.480  2.8766 17.768  1.5180  17.529  3.6722  17.937  2.5877  38.313  4.7923 40.647  3.1832 -2.333916      5.753159  
1 1 1 -8  24 19 o 20.319  1.6470 4.3588  0.4568  4.5180  1.0850  4.2431  0.7890  20.467  2.6507 20.172  1.9557 0.2948647      3.294080  
1 1 1 -8  24 20 o 15.008  1.7755 2.3929  0.3284  3.1566  0.9567  1.9939  0.5000  16.301  3.0476 13.716  1.8226 2.584811       3.550999  
1 1 1 -8  24 21 o 11.073  1.7160 1.5496  0.2504  0.9727  0.6770  1.8883  0.3974  8.7873  3.0931 13.359  1.4872 -4.571997      3.432086  
1 1 1 -8  25 1  o 113.979 2.2368 130.664 3.6039  129.491 7.0681  131.885 7.3532  113.468 3.1146 114.491 3.2112 -1.023056      4.473546  
1 1 1 -8  25 2  o 110.746 1.8812 122.173 2.8985  113.938 5.1515  132.766 6.6272  106.554 2.4173 114.937 2.8830 -8.382591      3.762310  
1 1 1 -8  25 3  o 123.371 3.7714 154.894 6.5080  155.203 12.008  154.527 14.209  123.688 4.8540 123.054 5.7735 0.6334763      7.542843  
1 1 1 -8  25 4  f 140.168 3.0620 197.730 5.8414  192.408 9.9989  205.207 14.049  138.153 3.6188 142.182 4.9403 -4.028732      6.123918  
1 1 1 -8  25 5  f 104.394 2.1643 110.929 1.9864  107.124 8.5510  112.081 2.5874  102.968 4.1523 105.821 1.2225 -2.852943      4.328506  
1 1 1 -8  25 6  o 80.828  2.1700 66.609  2.2771  61.899  5.8194  69.637  3.7408  78.339  3.7143 83.318  2.2449 -4.978577      4.339973  
1 1 1 -8  25 7  o 43.713  1.1941 18.997  0.7321  17.077  1.3328  21.336  1.6242  41.286  1.6141 46.140  1.7601 -4.853828      2.388128  
1 1 1 -8  25 8  o 25.168  1.2022 6.3928  0.4230  5.7366  0.8868  6.9915  0.8090  23.919  1.8537 26.417  1.5312 -2.498255      2.404315  
1 1 1 -8  25 9  f 94.845  2.0134 91.155  2.6462  84.747  5.8280  96.484  4.8469  91.698  3.1778 97.993  2.4731 -6.295120      4.026764  
1 1 1 -8  25 10 o 86.242  1.7509 75.772  2.0464  69.119  4.7569  80.795  3.5915  82.784  2.8731 89.700  2.0020 -6.915291      3.501774  
1 1 1 -8  25 11 o 16.818  1.3910 2.9591  0.2968  2.3955  0.7504  3.3279  0.4910  15.416  2.4339 18.220  1.3473 -2.804357      2.781936  
1 1 1 -8  25 12 o 55.481  1.9754 31.208  1.5490  29.819  3.0877  32.605  3.1082  54.228  2.8470 56.734  2.7393 -2.506001      3.950812  
1 1 1 -8  25 13 o 32.541  1.4705 10.697  0.6751  9.6609  1.3271  11.770  1.3741  30.926  2.1456 34.156  2.0115 -3.230650      2.941035  
1 1 1 -8  25 14 o 34.545  1.9315 12.358  0.8055  11.725  2.3194  12.695  1.2341  33.626  3.4489 35.463  1.7400 -1.837578      3.862905  
1 1 1 -8  25 15 o 28.173  1.6191 8.3528  0.5879  6.9850  1.4589  9.2760  0.9848  26.042  2.8010 30.304  1.6248 -4.262266      3.238143  
1 1 1 -8  25 16 o 32.282  2.5035 11.037  1.0027  11.176  2.8095  10.959  1.5592  31.922  4.4006 32.643  2.3882 -0.7209225     5.006917  
1 1 1 -8  25 17 o 29.003  2.3964 9.2777  0.8377  8.3521  2.3381  9.7944  1.3054  27.191  4.2993 30.815  2.1181 -3.623867      4.792749  
1 1 1 -8  25 18 f 26.150  2.1635 7.4480  0.7508  7.4697  1.8655  7.4334  1.2564  25.746  3.6230 26.555  2.3657 -0.8094406     4.326985  
1 1 1 -8  25 19 o 10.145  1.5536 1.1168  0.2071  1.2359  0.5224  1.0385  0.3432  10.463  2.5221 9.8262  1.8148 0.6371965      3.107150  
1 1 1 -8  25 20 o 11.268  1.5137 1.4099  0.2192  1.4318  0.5631  1.3960  0.3590  11.016  2.5956 11.521  1.5580 -0.5048809     3.027327  
1 1 1 -8  25 21 o 8.2739  1.5900 0.7717  0.1705  1.0519  0.5146  0.6328  0.2550  9.0803  2.6627 7.4674  1.7385 1.612945       3.180019  
1 1 1 -8  26 1  f 49.382  2.7135 25.023  1.7790  22.464  4.2987  26.830  3.0351  47.101  4.5633 51.663  2.9374 -4.562317      5.426969  
1 1 1 -8  26 2  o 16.629  1.6722 2.7835  0.3911  2.9550  0.7560  2.5997  0.8101  17.165  2.2022 16.093  2.5171 1.072214       3.344426  
1 1 1 -8  26 3  o 115.028 3.7184 134.655 6.0332  130.541 12.434  138.533 11.720  113.235 5.4903 116.822 5.0163 -3.586502      7.436819  
1 1 1 -8  26 4  o 50.089  2.5941 25.280  1.8279  24.957  3.4380  25.647  3.9030  49.772  3.4538 50.407  3.8714 -0.6354370     5.188139  
1 1 1 -8  26 5  o 106.419 2.9369 113.266 4.1971  121.937 10.527  107.516 6.9801  109.554 4.8045 103.283 3.3791 6.271301       5.873816  
1 1 1 -8  26 6  o 122.966 1.7706 151.409 2.4801  153.268 7.9458  150.565 3.6054  123.326 3.2215 122.606 1.4703 0.7200012      3.541141  
1 1 1 -8  26 7  o 67.165  2.0779 47.128  1.4761  41.484  4.9658  49.515  2.1004  64.025  3.8780 70.304  1.4938 -6.278877      4.155736  
1 1 1 -8  26 8  o 94.623  3.0708 92.289  2.9025  87.730  10.701  93.986  3.9828  92.461  5.7867 96.786  2.0575 -4.325279      6.141594  
1 1 1 -8  26 9  o 26.049  1.4966 6.8376  0.5116  6.7228  1.3074  6.9115  0.8404  25.843  2.5294 26.255  1.6004 -0.4117966     2.993181  
1 1 1 -8  26 10 o 129.565 3.5266 174.684 4.9044  169.943 16.598  176.672 6.9614  126.817 6.5442 132.313 2.6306 -5.496582      7.053120  
1 1 1 -8  26 11 o 28.537  1.6045 8.1728  0.5704  8.3369  1.6107  8.0828  0.8832  28.697  2.8063 28.377  1.5562 0.3206787      3.208939  
1 1 1 -8  26 12 o 52.496  2.0592 28.080  1.5080  27.729  3.3155  28.373  2.7661  52.106  3.1815 52.887  2.6152 -0.7808380     4.118346  
1 1 1 -8  26 13 o 21.223  1.5797 4.6927  0.4194  4.1050  1.1147  5.0473  0.6725  20.049  2.7800 22.397  1.5013 -2.348097      3.159479  
1 1 1 -8  26 14 o 10.808  1.3775 1.1634  0.1918  1.4116  0.5121  1.0147  0.3068  11.584  2.2917 10.033  1.5289 1.551365       2.754910  
1 1 1 -8  26 15 o 20.708  1.5501 4.3864  0.4156  4.3657  1.0894  4.3991  0.6719  20.565  2.6485 20.850  1.6113 -0.2847252     3.100192  
1 1 1 -8  26 16 o 8.7493  1.4859 0.8358  0.1898  0.4328  0.4608  1.1179  0.3226  7.0058  2.5432 10.493  1.5373 -3.486955      2.971769  
1 1 1 -8  26 17 o 19.489  2.1147 4.3856  0.5062  2.9665  1.1882  5.4388  0.8818  16.012  3.7686 22.966  1.9199 -6.953789      4.229465  
1 1 1 -8  26 18 o 15.550  1.8630 2.7718  0.3323  2.2206  0.9383  3.0740  0.5145  13.780  3.4172 17.321  1.4853 -3.540899      3.726025  
1 1 1 -8  26 19 o 14.556  1.9530 2.5343  0.3430  2.0063  0.9304  2.8426  0.5432  12.628  3.5415 16.484  1.6477 -3.855704      3.906014  
1 1 1 -8  26 20 o 19.730  2.1283 4.7913  0.5699  4.4539  1.2105  5.0915  1.0769  18.543  3.3899 20.916  2.5744 -2.372658      4.256604  
1 1 1 -8  26 21 o 10.274  1.5897 1.3064  0.2222  1.0877  0.5270  1.4658  0.3843  9.0352  2.7061 11.512  1.6691 -2.476883      3.179427  
1 1 1 -8  27 1  o 57.024  2.7857 32.971  2.2329  34.908  4.3006  30.878  4.6442  58.815  3.6561 55.234  4.2041 3.580219       5.571459  
1 1 1 -8  27 2  o 32.625  1.7947 10.682  0.8274  10.169  1.6058  11.227  1.7067  31.819  2.5234 33.430  2.5526 -1.611614      3.589304  
1 1 1 -8  27 3  o 20.863  2.1555 4.3815  0.6357  4.5771  1.2875  4.1907  1.2557  21.324  3.0190 20.402  3.0775 0.9223976      4.311041  
1 1 1 -8  27 4  o 112.056 2.8207 128.441 4.1542  120.564 10.402  133.679 6.9164  108.878 4.7769 115.233 3.0010 -6.354782      5.641378  
1 1 1 -8  27 5  o 105.538 3.4564 113.435 5.1021  113.876 11.163  113.064 9.3968  105.561 5.2876 105.514 4.4529 0.4727173E-01  6.912776  
1 1 1 -8  27 6  o 9.5516  1.4778 0.6148  0.1028  1.6389  0.6859  0.4342  0.1209  12.516  2.8094 6.5872  0.9179 5.928823       2.955544  
1 1 1 -8  27 7  o 96.193  2.6354 94.669  3.4859  84.776  7.7378  102.780 6.3438  91.410  4.2325 100.976 3.1412 -9.565979      5.270811  
1 1 1 -8  27 8  o 54.833  2.0544 30.639  1.2925  29.514  4.0311  31.169  1.9025  53.924  3.7377 55.742  1.7065 -1.818417      4.108868  
1 1 1 -8  27 9  o 113.280 3.0242 133.604 4.2046  123.953 11.722  139.003 6.5563  109.268 5.3640 117.293 2.7948 -8.025291      6.048391  
1 1 1 -8  27 10 o 79.900  2.1255 65.670  2.0954  61.437  5.8277  68.046  3.2719  77.557  3.7570 82.244  1.9891 -4.686646      4.251088  
1 1 1 -8  27 11 o 19.674  1.4845 3.8064  0.3785  4.3326  1.0348  3.5030  0.5968  20.682  2.5018 18.667  1.5986 2.014584       2.968970  
1 1 1 -8  27 12 o 8.1787  1.1789 0.6761  0.1255  0.7409  0.3280  0.6359  0.2032  8.3993  1.9824 7.9582  1.2765 0.4410892      2.357790  
1 1 1 -8  27 13 o 18.704  1.4944 3.5478  0.3846  3.5748  0.8900  3.5273  0.6774  18.730  2.3759 18.678  1.8133 0.5203247E-01  2.988791  
1 1 1 -8  27 14 o 22.870  1.4496 5.3893  0.4496  4.9407  1.0433  5.7291  0.7902  21.951  2.3763 23.789  1.6609 -1.837320      2.899222  
1 1 1 -8  27 15 o 30.200  2.0636 9.5560  0.7971  9.5537  2.1261  9.5573  1.2753  29.859  3.5602 30.541  2.0878 -0.6821365     4.127167  
1 1 1 -8  27 16 o 23.847  1.7766 5.9906  0.5605  5.7098  1.3850  6.1815  0.9416  23.156  2.9906 24.537  1.9187 -1.381281      3.553148  
1 1 1 -8  27 17 o 29.146  2.7177 9.8942  0.9595  9.0327  2.5120  10.427  1.5524  26.934  4.8391 31.359  2.4753 -4.424902      5.435465  
1 1 1 -8  27 18 f 10.441  1.6398 1.1864  0.2225  1.2122  0.5973  1.1710  0.3545  10.267  2.8227 10.615  1.6699 -0.3481531     3.279621  
1 1 1 -8  27 19 o 13.565  1.4035 2.0513  0.2286  1.8396  0.6103  2.1780  0.3655  12.608  2.5091 14.521  1.2584 -1.912460      2.806968  
1 1 1 -8  27 20 o 5.4098  1.4694 0.2475  0.1584  0.0841  0.4310  0.3424  0.2504  5.2097  2.2533 5.6098  1.8867 -0.4001126     2.938827  
1 1 1 -8  28 1  o 71.946  2.5135 52.813  2.3409  54.590  3.8191  49.999  6.0479  73.691  2.5913 70.201  4.3075 3.490356       5.026903  
1 1 1 -8  28 2  o 124.829 3.3639 159.608 5.6659  164.576 9.7533  152.721 13.520  127.551 3.8233 122.107 5.5360 5.443802       6.727892  
1 1 1 -8  28 3  o 92.906  3.9366 92.301  3.8331  97.776  5.4610  79.408  12.858  98.579  2.7699 87.233  7.3699 11.34624       7.873237  
1 1 1 -8  28 4  o 73.128  2.6879 54.548  2.7223  58.558  5.0133  49.782  5.9573  76.198  3.2896 70.058  4.2517 6.140244       5.375726  
1 1 1 -8  28 5  o 77.276  2.4963 61.490  2.4963  55.256  6.3347  65.544  4.1197  73.800  4.2918 80.752  2.5508 -6.952034      4.992602  
1 1 1 -8  28 6  o 60.193  3.2643 37.153  2.7146  38.706  4.9082  35.231  6.0737  61.760  3.9736 58.625  5.1802 3.134808       6.528656  
1 1 1 -8  28 7  o 9.3630  1.3988 0.7375  0.1098  1.2363  0.5742  0.6195  0.1358  10.859  2.6610 7.8673  0.8633 2.991308       2.797503  
1 1 1 -8  28 8  o 53.727  1.6476 29.294  1.1739  28.017  2.9100  30.157  1.9676  52.659  2.7631 54.796  1.7954 -2.137508      3.295168  
1 1 1 -8  28 9  o 76.708  4.5804 64.542  2.5912  58.982  12.956  65.931  3.2390  72.466  8.9396 80.949  2.0006 -8.482620      9.160741  
1 1 1 -8  28 10 o 38.121  1.9765 14.845  1.0090  14.332  2.4563  15.203  1.7123  37.446  3.2798 38.797  2.2068 -1.351887      3.953086  
1 1 1 -8  28 11 o 12.610  1.0800 1.6163  0.1797  1.5175  0.4473  1.6827  0.3003  12.270  1.8227 12.951  1.1592 -0.6811008     2.160053  
1 1 1 -8  28 12 o 22.743  1.4664 5.2205  0.4679  5.5818  1.0276  4.9185  0.8591  23.443  2.1917 22.042  1.9487 1.401382       2.932765  
1 1 1 -8  28 13 o 23.766  1.7003 5.6914  0.5166  6.1052  1.4178  5.4542  0.8127  24.314  2.9156 23.218  1.7501 1.096472       3.400509  
1 1 1 -8  28 14 o 5.2954  1.4369 0.1871  0.1315  0.0732  0.4497  0.2342  0.1859  5.6681  2.3699 4.9227  1.6254 0.7454238      2.873766  
1 1 1 -8  28 15 o 42.415  3.2046 20.488  1.8532  20.058  4.2892  20.816  3.2631  41.203  5.2049 43.627  3.7398 -2.423344      6.409167  
1 1 1 -8  28 16 o 15.418  1.7461 2.4459  0.2937  2.8084  0.9777  2.2903  0.4198  15.831  3.1999 15.005  1.3989 0.8267660      3.492282  
1 1 1 -8  28 17 f 9.4227  1.9367 0.9375  0.2405  1.0414  0.7837  0.8914  0.3471  9.7624  3.3374 9.0829  1.9661 0.6794968      3.873437  
1 1 1 -8  28 18 o 6.8549  1.4842 0.5007  0.1508  0.4533  0.4212  0.5271  0.2348  6.7537  2.4335 6.9561  1.7000 -0.2024469     2.968471  
1 1 1 -8  28 19 o 9.8088  1.5363 1.1288  0.2110  0.7876  0.4709  1.4058  0.3824  8.1454  2.5813 11.472  1.6666 -3.326915      3.072607  
1 1 1 -8  28 20 o 9.3955  1.6508 0.9796  0.1855  1.5347  0.6162  0.7404  0.2655  10.720  2.8314 8.0712  1.6982 2.648458       3.301678  
1 1 1 -8  29 1  o 24.018  2.1158 5.8000  0.7174  5.3309  1.3792  6.3085  1.4952  23.007  2.9974 25.028  2.9871 -2.021492      4.231660  
1 1 1 -8  29 2  o 60.760  2.6276 37.387  2.2529  39.609  4.4607  35.118  4.5520  62.615  3.5620 58.906  3.8638 3.709724       5.255164  
1 1 1 -8  29 3  o 40.929  1.8090 16.913  1.0265  17.454  1.8628  16.249  2.2864  41.688  2.2342 40.171  2.8458 1.517784       3.618033  
1 1 1 -8  29 4  o 107.286 5.0562 121.025 7.5940  118.383 16.368  123.312 14.166  105.755 7.7388 108.817 6.5092 -3.062584      10.11233  
1 1 1 -8  29 5  o 30.724  2.0321 9.5392  0.8795  9.2842  1.8346  9.7739  1.6893  30.314  3.0260 31.134  2.7129 -0.8203888     4.064106  
1 1 1 -8  29 6  o 37.877  2.1142 14.583  1.1113  15.195  2.0306  13.843  2.4547  38.810  2.6161 36.945  3.3221 1.865120       4.228486  
1 1 1 -8  29 7  o 111.652 3.2711 127.843 4.9967  124.731 8.6542  132.096 11.823  110.509 3.9156 112.795 5.2409 -2.285843      6.542122  
1 1 1 -8  29 8  o 64.241  2.1224 43.348  1.4742  38.325  4.8177  45.563  2.1243  61.122  3.9410 67.361  1.5768 -6.239208      4.244777  
1 1 1 -8  29 9  o 39.189  2.2672 15.058  1.1045  17.969  3.2740  13.576  1.6668  41.729  3.9228 36.649  2.2741 5.080173       4.534306  
1 1 1 -8  29 10 o 61.080  2.6528 39.410  1.9552  35.753  5.5319  41.408  3.0239  58.239  4.7493 63.922  2.3653 -5.682701      5.305680  
1 1 1 -8  29 11 o 37.871  2.3765 14.810  1.0531  14.977  3.2260  14.729  1.5635  37.617  4.2880 38.124  2.0505 -0.5073624     4.753036  
1 1 1 -8  29 12 o 44.247  3.6300 20.904  1.9600  23.276  5.7703  19.683  2.9682  45.032  6.4069 43.463  3.4146 1.569000       7.260019  
1 1 1 -8  29 13 o 32.692  1.7277 10.906  0.7903  11.844  1.7643  10.144  1.4314  33.900  2.6023 31.484  2.2732 2.415709       3.455356  
1 1 1 -8  29 14 o 23.152  1.2909 5.4695  0.4219  4.9730  0.8160  6.0011  0.8735  22.059  1.8496 24.245  1.8014 -2.186411      2.581833  
1 1 1 -8  29 15 o 9.8701  1.4029 0.9961  0.1794  1.2838  0.4698  0.8184  0.2902  10.936  2.2250 8.8041  1.7093 2.132095       2.805773  
1 1 1 -8  29 16 o 22.315  2.3404 5.3676  0.6190  6.4764  1.8570  4.8132  0.9285  23.220  4.1483 21.410  2.1684 1.810532       4.680873  
1 1 1 -8  29 17 o 8.9192  1.7974 0.8000  0.1842  1.0957  0.7351  0.7012  0.2458  9.7370  3.2322 8.1015  1.5733 1.635552       3.594829  
1 1 1 -8  29 18 o 12.473  1.5084 1.6282  0.2231  2.0943  0.6845  1.4028  0.3311  13.351  2.6576 11.596  1.4275 1.755323       3.016734  
1 1 1 -8  29 19 o 11.756  1.5945 1.6599  0.2547  1.1789  0.5248  2.1135  0.4948  9.6538  2.6423 13.857  1.7854 -4.203463      3.188941  
1 1 1 -8  30 1  f 38.572  2.1654 15.094  1.1167  15.336  1.8847  14.742  2.7405  39.031  2.4143 38.112  3.5953 0.9184837      4.330718  
1 1 1 -8  30 2  o 52.476  2.4431 27.976  1.7666  28.328  3.1400  27.522  4.0391  52.951  2.9650 52.001  3.8837 0.9494705      4.886107  
1 1 1 -8  30 3  o 40.186  1.8453 16.409  1.0101  17.119  1.7731  15.470  2.3473  41.257  2.1488 39.115  3.0006 2.142784       3.690620  
1 1 1 -8  30 4  o 27.658  2.1207 7.7081  0.8260  8.4074  1.7782  7.1014  1.5425  28.815  3.0855 26.501  2.9103 2.314178       4.241443  
1 1 1 -8  30 5  o 14.595  1.4955 2.1103  0.3032  2.4658  0.7071  1.8435  0.5307  15.647  2.2596 13.542  1.9595 2.105844       2.990900  
1 1 1 -8  30 6  o 6.9011  1.8567 0.3138  0.2561  0.1330  0.5152  0.4925  0.5093  6.2701  2.5708 7.5321  2.6796 -1.261986      3.713379  
1 1 1 -8  30 7  o 42.217  2.7351 18.710  1.4319  19.735  2.2651  16.949  3.8926  44.149  2.5653 40.284  4.8314 3.864796       5.470167  
1 1 1 -8  30 8  o 11.502  2.0237 1.4010  0.3286  1.5319  0.6392  1.2625  0.6763  12.049  2.7174 10.956  2.9996 1.093143       4.047439  
1 1 1 -8  30 9  o 10.607  1.4398 1.1230  0.1343  1.2264  0.5965  1.0930  0.1733  10.769  2.7576 10.446  0.8294 0.3228722      2.879575  
1 1 1 -8  30 10 o 34.187  2.0739 11.779  0.8465  12.726  2.5813  11.317  1.2596  34.922  3.6958 33.453  1.8827 1.468624       4.147723  
1 1 1 -8  30 11 o 25.948  1.4935 6.8145  0.5254  6.9933  1.2704  6.6884  0.8960  26.173  2.4269 25.724  1.7416 0.4489231      2.987095  
1 1 1 -8  30 12 o 9.8249  1.2639 1.0067  0.1488  0.9694  0.4253  1.0268  0.2288  9.5465  2.2599 10.103  1.1325 -0.5567999     2.527824  
1 1 1 -8  30 13 o 20.347  1.3188 4.0579  0.3561  5.1192  0.9538  3.4257  0.5682  22.318  2.1369 18.376  1.5462 3.942312       2.637637  
1 1 1 -8  30 14 o 33.184  2.1766 11.144  0.9239  14.562  2.6640  9.3297  1.4144  36.426  3.6567 29.942  2.3619 6.484463       4.353177  
1 1 1 -8  30 15 o 17.943  1.3864 2.9483  0.2862  4.5767  1.0146  2.3087  0.3986  20.816  2.4371 15.070  1.3224 5.745785       2.772711  
1 1 1 -8  30 16 o 5.6776  1.4880 0.2032  0.1070  0.6475  0.4931  0.0801  0.1366  7.8578  2.6473 3.4973  1.3597 4.360512       2.976074  
1 1 1 -8  30 17 o 9.5877  1.9305 0.8220  0.1959  1.9653  0.8710  0.4903  0.2527  12.493  3.3969 6.6829  1.8354 5.809623       3.861074  
1 1 1 -8  30 18 o 9.9359  2.3242 0.8385  0.1849  2.6248  1.3525  0.5556  0.2142  12.754  4.3831 7.1176  1.5480 5.636512       4.648393  
1 1 1 -8  30 19 f 11.788  2.1648 1.6215  0.2923  3.2435  1.0809  1.0202  0.4007  14.425  3.7226 9.1506  2.2108 5.274502       4.329592  
1 1 1 -8  31 1  o 13.419  1.7801 1.8163  0.3267  2.5224  0.7530  1.2751  0.5771  15.820  2.3799 11.019  2.6479 4.800800       3.560221  
1 1 1 -8  31 2  o 45.118  2.5714 20.660  1.6346  22.389  3.5019  19.146  3.0656  46.859  3.7367 43.377  3.5336 3.481926       5.142884  
1 1 1 -8  31 3  o 36.054  2.2090 13.162  1.1202  15.380  2.3574  11.153  2.1345  38.961  3.0254 33.148  3.2196 5.812813       4.418005  
1 1 1 -8  31 4  o 8.1358  1.8767 0.4827  0.2302  0.1028  0.3381  1.2930  0.7210  5.1454  2.0916 11.126  3.1167 -5.980822      3.753498  
1 1 1 -8  31 5  o 87.809  3.2075 79.631  3.8686  83.493  9.0935  76.771  6.7330  89.224  5.0959 86.395  3.8967 2.828537       6.414970  
1 1 1 -8  31 6  o 13.772  1.7728 1.9089  0.2588  1.8385  0.3625  2.0847  0.9048  13.534  1.3393 14.010  3.2829 -0.4765129     3.545595  
1 1 1 -8  31 7  o 63.930  5.4796 46.146  4.9175  55.115  10.528  38.285  9.2272  69.951  7.5256 57.909  7.9669 12.04145       10.95930  
1 1 1 -8  31 8  o 55.160  4.4405 33.777  3.4275  36.696  6.6040  30.627  7.1259  58.127  5.6806 52.192  6.8266 5.934666       8.880978  
1 1 1 -8  31 9  o 33.591  2.7642 11.838  1.3119  11.372  2.5393  12.336  2.7141  32.930  3.8556 34.253  3.9618 -1.323532      5.528308  
1 1 1 -8  31 10 o 26.926  1.5989 7.3119  0.5377  7.6362  1.5206  7.1344  0.8318  27.257  2.7894 26.594  1.5639 0.6629314      3.197859  
1 1 1 -8  31 11 o 32.729  2.3916 11.015  0.9361  12.151  2.8505  10.460  1.3937  33.469  4.2584 31.989  2.1785 1.480284       4.783266  
1 1 1 -8  31 12 o 40.273  2.4838 17.022  1.3059  19.076  3.4786  15.787  2.0909  41.619  4.1791 38.928  2.6856 2.691402       4.967626  
1 1 1 -8  31 13 o 26.873  1.9489 7.5954  0.6666  7.6140  1.7922  7.5844  1.0613  26.563  3.3736 27.182  1.9523 -0.6191292     3.897746  
1 1 1 -8  31 14 o 26.189  2.2235 6.7822  0.6761  9.7622  2.3040  5.5444  0.9569  29.272  3.9355 23.105  2.0708 6.166889       4.447023  
1 1 1 -8  31 15 o 24.432  2.0453 5.4549  0.5666  10.325  2.1283  3.6881  0.7722  30.098  3.5355 18.766  2.0574 11.33276       4.090533  
1 1 1 -8  31 16 o 6.2908  1.5101 0.3653  0.1312  0.5683  0.4626  0.2849  0.1832  7.3673  2.5602 5.2143  1.6022 2.153014       3.020260  
1 1 1 -8  31 17 f 12.612  3.1869 0.8977  0.1741  7.5743  2.7018  0.4378  0.1861  18.886  6.1968 6.3384  1.4914 12.54711       6.373756  
1 1 1 -8  31 18 o 8.6131  2.0887 0.3867  0.1078  2.9562  1.1480  0.1203  0.1190  13.618  3.9719 3.6084  1.2943 10.00936       4.177419  
1 1 1 -8  32 1  o 30.316  2.2272 9.3930  0.9509  10.003  1.8586  8.7544  1.9470  31.359  2.9634 29.273  3.3256 2.085905       4.454376  
1 1 1 -8  32 2  o 20.363  2.0851 4.1919  0.5965  4.6482  1.3083  3.8096  1.0962  21.361  3.0623 19.364  2.8306 1.996872       4.170127  
1 1 1 -8  32 3  o 39.218  3.5906 16.137  1.9832  18.464  4.2130  14.069  3.7469  41.898  5.0276 36.537  5.1276 5.361256       7.181158  
1 1 1 -8  32 4  o 64.722  4.1647 44.952  3.8058  48.701  7.7668  41.349  7.4626  67.467  5.7560 61.976  6.0205 5.490898       8.329377  
1 1 1 -8  32 5  o 30.042  2.3483 9.2560  0.9950  9.0226  2.0570  9.4746  1.9272  29.642  3.4697 30.442  3.1653 -0.8001976     4.696555  
1 1 1 -8  32 6  o 36.998  3.1662 14.306  1.6492  16.097  3.5557  12.758  3.0759  39.119  4.5447 34.877  4.4096 4.242264       6.332357  
1 1 1 -8  32 7  o 18.324  2.4020 3.5653  0.5985  3.3010  1.1380  3.8585  1.2624  17.609  3.3521 19.040  3.4412 -1.431131      4.803973  
1 1 1 -8  32 8  o 24.595  1.7623 6.2205  0.6018  6.6380  1.1136  5.7295  1.3095  25.560  2.1783 23.631  2.7708 1.928707       3.524583  
1 1 1 -8  32 9  f 45.298  7.1866 28.919  4.4934  29.364  8.7766  28.452  9.2074  46.185  9.7986 44.411  10.516 1.774891       14.37322  
1 1 1 -8  32 10 o 13.534  1.6288 1.9541  0.2946  2.3900  0.5623  1.4745  0.6186  15.341  1.8328 11.726  2.6931 3.615202       3.257562  
1 1 1 -8  32 11 o 15.420  1.3410 2.5193  0.2683  2.0011  0.6442  2.8892  0.4599  13.933  2.3116 16.908  1.3599 -2.974580      2.681959  
1 1 1 -8  32 12 o 40.251  5.9755 23.797  1.7705  25.512  9.7663  23.418  2.1626  32.943  11.733 47.559  2.2736 -14.61556      11.95098  
1 1 1 -8  32 13 o 12.959  1.6239 1.7634  0.2083  1.8377  0.7745  1.7361  0.2849  12.808  3.0606 13.109  1.0867 -0.3004770     3.247795  
1 1 1 -8  32 14 o 14.120  1.4642 1.6193  0.2077  3.4117  0.9380  1.1095  0.2668  17.800  2.6349 10.439  1.2778 7.360589       2.928404  
1 1 1 -8  32 15 o 10.512  1.5175 1.0061  0.1700  1.8858  0.6628  0.7027  0.2286  12.884  2.6627 8.1409  1.4564 4.743118       3.034980  
1 1 1 -8  32 16 o 16.411  3.2958 2.3038  0.3539  9.0329  2.9134  1.3734  0.4028  21.465  6.3486 11.358  1.7733 10.10755       6.591617  
1 1 1 -8  32 17 o 4.2237  1.2430 0.0956  0.0952  0.1276  0.3534  0.0838  0.1303  5.0258  2.1012 3.4216  1.3286 1.604217       2.486005  
1 1 1 -8  32 18 o 6.2233  1.6520 0.2278  0.1063  1.3283  0.6606  0.0168  0.1267  9.5193  3.0615 2.9273  1.2424 6.592033       3.303996  
1 1 1 -8  33 1  f 22.337  2.1289 5.1471  0.6617  6.1148  1.3121  4.1626  1.3349  24.526  2.6749 20.149  3.3127 4.377623       4.257826  
1 1 1 -8  33 2  o 23.792  2.1925 5.7899  0.7369  6.1768  1.4935  5.4130  1.4547  24.587  3.0372 22.996  3.1628 1.590900       4.384970  
1 1 1 -8  33 3  o 28.571  2.1667 8.5156  0.8454  9.7662  1.5615  7.0393  1.8433  31.009  2.5179 26.133  3.5268 4.875982       4.333391  
1 1 1 -8  33 4  o 31.290  2.5504 10.134  1.1285  9.9036  2.2418  10.367  2.2722  30.927  3.6243 31.652  3.5893 -0.7251110     5.100862  
1 1 1 -8  33 5  o 35.197  2.9971 13.094  1.4852  14.330  2.9533  11.843  2.9878  36.975  3.9936 33.419  4.4702 3.555233       5.994289  
1 1 1 -8  33 6  o 43.805  4.0418 21.107  2.3572  22.133  5.8981  20.424  3.9265  43.861  6.7237 43.750  4.4874 0.1103668      8.083590  
1 1 1 -8  33 7  o 45.876  5.5426 25.556  3.4958  30.553  7.5542  21.252  6.5070  50.570  7.4690 41.182  8.1912 9.388111       11.08517  
1 1 1 -8  33 8  o 33.957  3.2637 12.615  1.5559  14.415  3.1447  10.852  3.0795  36.548  4.3022 31.366  4.9090 5.181406       6.527386  
1 1 1 -8  33 9  o 12.610  1.7332 1.7246  0.2866  2.0044  0.4956  1.3408  0.6795  14.060  1.7623 11.161  2.9850 2.899182       3.466380  
1 1 1 -8  33 10 o 10.201  2.0266 1.0010  0.2638  0.7046  0.3830  1.6570  0.8476  8.1453  2.2683 12.257  3.3591 -4.111238      4.053249  
1 1 1 -8  33 11 o 11.085  1.1948 0.7706  0.0849  2.2396  0.6761  0.5595  0.0971  14.701  2.2995 7.4693  0.6503 7.232136       2.389680  
1 1 1 -8  33 12 o 16.076  1.3728 2.4584  0.2714  3.4471  0.8524  1.9965  0.3982  18.142  2.3491 14.009  1.4213 4.133245       2.745645  
1 1 1 -8  33 13 f 4.5597  1.1828 0.1597  0.0736  0.2160  0.3109  0.1422  0.0963  5.3697  2.0594 3.7497  1.1640 1.620044       2.365594  
1 1 1 -8  33 14 o 18.427  2.0609 3.4360  0.3831  4.8988  1.4771  2.9238  0.5172  20.028  3.8245 16.827  1.5370 3.201246       4.121823  
1 1 1 -8  33 15 o 9.0116  1.3537 0.6597  0.1152  1.5798  0.5505  0.4160  0.1458  11.758  2.4239 6.2656  1.2062 5.492048       2.707471  
1 1 1 -8  33 16 o 8.0632  1.4979 0.4689  0.1060  1.6080  0.6081  0.2284  0.1284  11.508  2.6882 4.6181  1.3222 6.890247       2.995753  
1 1 1 -8  33 17 o 8.6411  1.9648 0.4466  0.0984  2.5467  1.0178  0.2219  0.1089  12.763  3.7454 4.5192  1.1889 8.243727       3.929535  
1 1 1 -8  34 1  o 43.694  4.5892 21.644  2.8298  21.623  5.8594  21.664  5.4728  43.472  6.7394 43.917  6.2309 -0.4450989     9.178400  
1 1 1 -8  34 2  o 24.740  2.8708 6.6160  0.9357  5.9826  2.1552  7.1020  1.6538  23.249  4.7988 26.232  3.1522 -2.983547      5.741509  
1 1 1 -8  34 3  o 26.438  1.7784 7.1301  0.6638  7.3256  1.3844  6.9500  1.2751  26.770  2.5858 26.105  2.4423 0.6646957      3.556819  
1 1 1 -8  34 4  o 40.053  3.1657 17.521  1.7150  20.505  3.1671  13.996  3.7404  44.327  3.5725 35.779  5.2272 8.548428       6.331328  
1 1 1 -8  34 5  o 23.887  2.3394 5.9893  0.7687  6.5035  1.4039  5.3672  1.6987  25.160  2.7900 22.613  3.7560 2.546665       4.678832  
1 1 1 -8  34 6  o 26.898  2.5364 7.5070  0.9380  8.4100  2.2390  6.8560  1.6143  28.117  3.9816 25.678  3.1433 2.438643       5.072783  
1 1 1 -8  34 7  o 21.956  2.3214 5.0655  0.7188  5.0909  1.3830  5.0381  1.4968  22.060  3.1347 21.852  3.4249 0.2078705      4.642900  
1 1 1 -8  34 8  o 21.110  2.3585 4.7649  0.6759  4.8995  1.2441  4.6048  1.4799  21.710  2.8654 20.511  3.7469 1.199034       4.716927  
1 1 1 -8  34 9  o 14.523  1.9952 2.1905  0.3959  3.4237  0.9469  1.3046  0.6802  18.115  2.6136 10.931  3.0154 7.184477       3.990372  
1 1 1 -8  34 10 o 28.096  3.6528 9.4467  1.4100  9.4783  2.6639  9.4112  2.9957  28.699  4.6412 27.494  5.6420 1.204887       7.305653  
1 1 1 -8  34 11 o 23.655  3.7146 7.0864  1.2093  7.0524  2.3252  7.1232  2.5196  23.798  5.0395 23.511  5.4586 0.2873344      7.429207  
1 1 1 -8  34 12 o 20.465  2.3474 2.9729  0.3580  8.9441  2.4142  1.9332  0.4203  27.196  4.4385 13.734  1.5303 13.46187       4.694864  
1 1 1 -8  34 13 o 7.0551  1.3944 0.4015  0.0887  0.8553  0.4829  0.2994  0.1086  8.7663  2.5820 5.3439  1.0539 3.422378       2.788786  
1 1 1 -8  34 14 o 16.820  2.9766 3.3673  0.5312  5.2183  2.1693  2.7671  0.7035  17.690  5.5296 15.950  2.2054 1.740054       5.953152  
1 1 1 -8  34 15 o 8.6472  1.5946 0.6660  0.1344  1.4412  0.6353  0.4580  0.1704  10.777  2.8881 6.5172  1.3528 4.260074       3.189264  
1 1 1 -8  34 16 o 7.6374  2.0974 0.6915  0.3173  0.5506  0.5531  0.8810  0.7442  7.0390  2.7363 8.2359  3.1796 -1.196876      4.194888  
1 1 1 -8  35 1  o 33.887  3.0844 12.191  1.4672  14.446  3.2163  10.299  2.6980  36.739  4.3773 31.034  4.3467 5.704607       6.168851  
1 1 1 -8  35 2  o 33.365  3.4016 11.997  1.5853  10.887  2.8451  13.393  3.5805  31.820  4.4705 34.910  5.1282 -3.089132      6.803201  
1 1 1 -8  35 3  o 35.242  4.0072 14.040  1.9964  13.543  3.9725  14.542  4.0133  34.557  5.7477 35.927  5.5853 -1.370274      8.014443  
1 1 1 -8  35 4  o 42.687  3.9438 20.754  2.3714  23.658  5.0053  18.140  4.5065  45.602  5.4881 39.773  5.6653 5.828693       7.887662  
1 1 1 -8  35 5  o 29.991  2.4418 9.4537  0.9866  9.2779  1.6709  9.7071  2.4087  29.924  2.7919 30.058  4.0068 -0.1343174     4.883545  
1 1 1 -8  35 6  o 5.8067  1.4090 0.1948  0.1700  0.5647  0.3060  -0.2677 0.3826  7.3310  2.0226 4.2824  1.9621 3.048567       2.817930  
1 1 1 -8  35 7  o 21.708  2.9255 5.2886  0.8618  5.8122  1.8561  4.8348  1.6086  22.662  4.2520 20.753  4.0191 1.908968       5.850911  
1 1 1 -8  35 8  o 8.7382  1.6281 0.8172  0.2045  0.9199  0.4217  0.7205  0.3971  9.2524  2.2887 8.2241  2.3162 1.028308       3.256264  
1 1 1 -8  35 9  o 13.341  1.9428 1.9638  0.3590  2.5512  0.6936  1.3333  0.7444  15.691  2.2101 10.992  3.1958 4.698957       3.885608  
1 1 1 -8  35 10 o 21.091  2.9887 5.2175  0.8759  6.2824  1.8387  4.2487  1.6726  23.515  3.9096 18.667  4.5216 4.848345       5.977445  
1 1 1 -8  35 11 o 24.741  5.6131 11.342  2.2350  11.814  4.3761  10.848  4.5678  25.718  7.8170 23.764  8.0574 1.954227       11.22619  
1 1 1 -8  35 12 o 18.447  3.2831 4.4872  0.8534  4.4232  1.8426  4.5424  1.5895  17.968  4.9654 18.926  4.2966 -0.9575310     6.566245  
1 1 1 -8  35 13 f 6.1083  1.0615 0.2361  0.0533  0.8737  0.3309  0.1138  0.0635  8.9153  1.9109 3.3013  0.9249 5.614043       2.122985  
1 1 1 -8  35 14 o 11.868  1.6265 1.4452  0.1966  2.0292  0.7604  1.2416  0.2651  12.776  3.0199 10.961  1.2092 1.814770       3.252944  
1 1 1 -8  35 15 o 7.6835  2.1111 0.6883  0.3303  0.7689  0.5835  0.5832  0.7612  7.8767  2.8616 7.4903  3.1045 0.3863287      4.222118  
1 1 1 -8  36 1  o 31.701  3.5402 11.042  1.5680  13.227  3.5640  9.3246  2.7998  34.347  5.1882 29.055  4.8181 5.292082       7.080364  
1 1 1 -8  36 2  o 9.1339  1.6124 0.8791  0.1949  0.9002  0.3072  0.8426  0.5333  9.2819  1.7194 8.9859  2.7282 0.2960100      3.224831  
1 1 1 -8  36 3  o 25.353  3.5678 7.3315  1.2283  8.4591  2.6786  6.3767  2.2685  27.141  5.1218 23.566  4.9683 3.575296       7.135626  
1 1 1 -8  36 4  o 26.153  3.2052 7.6348  1.1590  8.3697  2.4899  6.9948  2.1684  27.464  4.5329 24.842  4.5327 2.622911       6.410336  
1 1 1 -8  36 5  o 22.681  3.0124 5.7995  0.9174  5.8659  1.6217  5.7129  2.1121  23.374  3.4692 21.989  4.9257 1.384096       6.024733  
1 1 1 -8  36 6  o 33.014  4.7544 14.370  2.1732  16.461  4.2476  12.178  4.4498  36.726  5.7829 29.303  7.5483 7.422935       9.508888  
1 1 1 -8  36 7  o 12.468  1.7582 1.6739  0.3026  2.0795  0.5995  1.2604  0.6110  14.200  2.1108 10.735  2.8124 3.464958       3.516415  
1 1 1 -8  36 8  o 5.4012  1.4867 0.1959  0.1636  0.1536  0.3217  0.2396  0.3328  5.1830  2.0665 5.6193  2.1378 -0.4362540     2.973360  
1 1 1 -8  36 9  o 5.3653  1.5671 0.0791  0.1981  0.2479  0.3943  -0.0913 0.3981  5.9292  2.3092 4.8014  2.1192 1.127789       3.134260  
1 1 1 -8  36 10 o 6.7683  1.7356 0.4163  0.2151  0.5018  0.3807  0.3052  0.4944  6.9961  2.3263 6.5405  2.5763 0.4555917      3.471141  
1 1 1 -8  36 11 o 8.7403  1.9594 0.7981  0.2892  1.3008  0.6154  0.3523  0.5456  10.643  2.8381 6.8372  2.7023 3.806135       3.918833  
1 1 1 -8  36 12 o 4.8318  1.2895 0.1548  0.0972  0.0528  0.1354  0.4144  0.3445  3.2912  1.3292 6.3724  2.2100 -3.081179      2.578916  
1 1 1 -8  36 13 o 6.6416  1.6477 0.4646  0.1926  0.5613  0.3951  0.3727  0.3758  7.0996  2.3696 6.1835  2.2902 0.9161530      3.295429  
1 1 1 -8  36 14 o 15.748  2.8995 3.1348  0.8790  3.1348  0.8790  ?       ?       15.748  2.8995 ?       ?      ?              ?         
1 1 1 -8  36 15 o 7.9311  1.7957 0.8157  0.2312  0.9104  0.4309  0.7061  0.4986  8.4456  2.4238 7.4166  2.6501 1.029049       3.591413  
1 1 1 -8  37 1  o 27.394  3.5520 8.8310  1.3204  9.0018  2.4081  8.6235  2.9231  28.396  4.2402 26.392  5.6997 2.003824       7.103967  
1 1 1 -8  37 2  o 13.182  1.6001 1.8065  0.2909  2.0313  0.6402  1.6193  0.5331  14.016  2.2840 12.348  2.2415 1.668007       3.200115  
1 1 1 -8  37 3  o 18.406  1.9704 3.5622  0.5128  3.6507  1.0337  3.4750  1.0177  18.637  2.7732 18.174  2.7998 0.4623051      3.940768  
1 1 1 -8  37 4  o 20.918  3.5694 5.3121  1.0502  6.1139  2.1005  4.5104  2.1002  22.725  4.7732 19.111  5.3084 3.614164       7.138801  
1 1 1 -8  37 5  o 11.383  1.5113 1.4867  0.2087  1.8243  0.3372  0.9385  0.5476  13.430  1.2555 9.3360  2.7496 4.093902       3.022671  
1 1 1 -8  37 6  o 12.498  1.7373 1.7042  0.2983  2.2555  0.5937  1.1476  0.5994  14.779  2.0087 10.218  2.8352 4.560923       3.474646  
1 1 1 -8  37 7  f 9.1485  1.8663 0.8932  0.2443  0.8132  0.4027  1.0166  0.6210  8.6585  2.2898 9.6386  2.9478 -0.9800653     3.732621  
1 1 1 -8  37 8  o 15.926  2.5958 2.9922  0.5671  3.1696  1.0181  2.7692  1.2799  16.765  3.1524 15.086  4.1250 1.678705       5.191640  
1 1 1 -8  37 9  o 22.183  4.6198 7.3921  1.4576  9.8081  3.8873  5.9427  2.3321  23.705  7.4006 20.661  5.5319 3.043861       9.239649  
1 1 1 -8  37 10 o 17.096  3.4951 4.1517  0.8964  3.7439  1.7780  4.5663  1.8077  16.130  4.9989 18.062  4.8860 -1.931576      6.990129  
1 1 1 -8  37 11 o 8.8488  2.0617 0.9079  0.2986  0.9037  0.6289  0.9117  0.5687  8.8413  2.9897 8.8563  2.8398 -0.1500893E-01 4.123399  
1 1 1 -8  37 12 o 9.5363  1.6529 1.0055  0.1980  0.9376  0.2930  1.1468  0.6107  9.4278  1.5540 9.6448  2.9178 -0.2170162     3.305825  
1 1 1 -8  37 13 o 10.047  1.9063 1.1964  0.2342  1.1336  0.3225  1.3629  0.8558  10.283  1.5679 9.8105  3.4753 0.4728041      3.812592  
1 1 1 -8  37 14 o 10.941  3.5936 4.3518  1.3717  3.8972  2.2732  5.0437  3.4591  11.265  5.0063 10.616  5.1567 0.6492929      7.187165  
1 1 1 -8  38 1  o 13.042  2.0573 1.8819  0.3686  1.7554  0.7902  1.9925  0.6909  12.534  3.1529 13.549  2.6438 -1.015325      4.114621  
1 1 1 -8  38 2  o 21.967  3.0574 6.0015  0.8783  7.6791  1.5237  3.7185  2.0736  26.862  2.8361 17.072  5.4174 9.789762       6.114851  
1 1 1 -8  38 3  o 8.5203  1.3796 0.7947  0.1677  1.0458  0.2982  0.4717  0.3834  10.136  1.4709 6.9049  2.3344 3.230809       2.759145  
1 1 1 -8  38 4  o 15.898  3.0534 3.0029  0.6888  2.6712  1.1959  3.4535  1.6243  15.075  3.9276 16.721  4.6762 -1.646352      6.106752  
1 1 1 -8  38 5  o 21.287  3.4280 5.6179  0.9957  6.1408  2.2654  5.2079  1.7764  21.816  5.2482 20.759  4.4114 1.056820       6.855966  
1 1 1 -8  38 6  o 25.480  6.3876 14.198  2.9606  18.378  6.2426  10.427  5.6313  29.316  9.4096 21.644  8.6410 7.672182       12.77524  
1 1 1 -8  38 7  o 8.3982  1.4448 0.7166  0.2022  1.3380  0.4133  0.1214  0.3958  11.359  1.8192 5.4370  2.2451 5.922517       2.889653  
1 1 1 -8  38 8  o 17.569  3.8188 4.4579  1.0449  5.0321  2.1433  3.9117  2.0390  18.702  5.4179 16.436  5.3833 2.266045       7.637645  
1 1 1 -8  38 9  o 4.2447  1.1785 0.0878  0.1099  0.2132  0.2044  -0.0582 0.2378  4.7916  1.6984 3.6977  1.6343 1.093869       2.357022  
1 1 1 -8  38 10 o 10.454  2.1084 1.3186  0.3215  1.2710  0.5600  1.3826  0.7547  10.377  2.6802 10.531  3.2556 -0.1540022     4.216862  
1 1 1 -8  38 11 o 11.504  2.0737 1.6281  0.3278  1.5619  0.5485  1.7263  0.8147  11.546  2.4496 11.461  3.3468 0.8499336E-01  4.147488  
1 1 1 -8  38 12 o 8.0867  1.6004 0.7631  0.1961  1.1223  0.4347  0.4677  0.3574  9.7055  2.2764 6.4680  2.2502 3.237507       3.200812  
1 1 1 -8  38 13 o 9.4722  1.6275 1.1277  0.1968  1.2194  0.2872  0.9282  0.6249  10.691  1.3433 8.2532  2.9649 2.438079       3.254994  
1 1 1 -8  39 1  o 7.5922  1.5105 0.5954  0.1593  0.4909  0.2555  0.7682  0.4229  6.7785  1.8383 8.4060  2.3974 -1.627563      3.021067  
1 1 1 -8  39 2  o 4.2042  1.0926 0.1438  0.0821  0.1595  0.1332  0.1185  0.2140  4.0844  1.3761 4.3241  1.6975 -0.2396812     2.185194  
1 1 1 -8  39 3  o 10.010  1.3145 1.0578  0.1818  1.1350  0.3596  0.9788  0.3677  10.491  1.7137 9.5289  1.9938 0.9616156      2.629095  
1 1 1 -8  39 4  o 9.9194  1.5387 1.0641  0.2219  1.6316  0.4652  0.5467  0.4241  12.536  1.8555 7.3029  2.4552 5.233158       3.077422  
1 1 1 -8  39 5  o 11.708  1.7811 1.5251  0.2859  1.6911  0.5490  1.3447  0.5967  12.475  2.2854 10.940  2.7323 1.535518       3.562119  
1 1 1 -8  39 6  o 12.774  2.7306 1.9741  0.5281  2.5253  1.2154  1.5506  0.9340  14.155  4.0732 11.393  3.6379 2.761681       5.461247  
1 1 1 -8  39 7  o 8.5834  1.3992 0.7822  0.1651  1.1490  0.3950  0.5188  0.2837  10.264  1.9951 6.9023  1.9623 3.362210       2.798348  
1 1 1 -8  39 8  o 14.214  2.6882 2.5648  0.5440  3.5316  1.2924  1.8620  0.9395  16.363  3.9814 12.064  3.6129 4.299118       5.376315  
1 1 1 -8  39 9  o 12.627  1.9707 1.7245  0.4977  1.7245  0.4977  ?       ?       12.627  1.9707 ?       ?      ?              ?         
1 1 1 -8  39 10 o 15.696  4.5174 7.4942  1.7458  8.1804  3.0050  6.5428  4.1664  17.960  6.4969 13.432  6.2783 4.528857       9.034756  
1 1 1 -8  39 11 o 14.776  4.2179 3.5916  1.3084  3.5916  1.3084  ?       ?       14.776  4.2179 ?       ?      ?              ?         
1 1 1 -8  39 12 o 8.3194  1.4975 0.8605  0.1607  0.9634  0.2252  0.6043  0.5607  9.5640  1.1772 7.0748  2.7540 2.489154       2.995097  
1 1 1 -8  40 1  o 9.3029  2.8365 0.0000  0.0000  ?       ?       0.9712  0.5756  ?       ?      9.3029  2.8365 ?              ?         
1 1 1 -8  40 2  o 5.3270  1.1260 0.2784  0.0863  0.1917  0.1376  0.4240  0.2313  4.3628  1.3968 6.2911  1.7663 -1.928351      2.251909  
1 1 1 -8  40 3  o 6.4634  1.3372 0.4246  0.1093  0.4506  0.1481  0.3513  0.4179  6.5547  1.1719 6.3720  2.4039 0.1827369      2.674342  
1 1 1 -8  40 4  o 6.6661  1.5094 0.4325  0.1512  0.2654  0.2380  0.7236  0.4146  5.2584  1.8356 8.0737  2.3966 -2.815290      3.018753  
1 1 1 -8  40 5  o 13.765  2.6180 2.3371  0.4938  2.6582  1.3125  2.1433  0.7917  14.036  4.2838 13.494  3.0107 0.5416765      5.236009  
1 1 1 -8  40 6  o 10.864  2.0423 1.3944  0.3144  1.2675  0.5588  1.5578  0.7190  10.409  2.6709 11.319  3.0903 -0.9094133     4.084553  
1 1 1 -8  40 7  o 9.8361  2.1741 1.1719  0.3318  1.4405  0.7501  0.9588  0.5950  10.702  3.2331 8.9701  2.9077 1.732028       4.348256  
1 1 1 -8  40 8  o 8.2558  1.6858 0.7749  0.1937  0.7497  0.2968  0.8222  0.5578  8.1913  1.8545 8.3203  2.8158 -0.1289434     3.371580  
1 1 1 -8  40 9  o 10.809  2.3471 1.5294  0.3624  1.4230  0.5341  1.7539  1.1274  10.874  2.5057 10.745  3.9695 0.1288986      4.694224  
1 1 1 -8  40 10 o 7.8197  1.3501 0.6984  0.1421  0.7200  0.2260  0.6616  0.3831  8.2354  1.3721 7.4041  2.3255 0.8312354      2.700154  
1 1 1 -8  40 11 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -8  41 1  o 8.0745  1.4499 0.7264  0.1659  0.7673  0.3408  0.6876  0.3232  8.2918  2.0614 7.8572  2.0396 0.4346328      2.899836  
1 1 1 -8  41 2  o 6.9957  1.9589 0.0000  0.0000  ?       ?       0.5404  0.2849  ?       ?      6.9957  1.9589 ?              ?         
1 1 1 -8  41 3  o 10.553  1.5960 1.1757  0.2006  1.0314  0.2938  1.4863  0.6327  9.9491  1.4766 11.157  2.8300 -1.208389      3.192038  
1 1 1 -8  41 4  o 7.6369  1.6648 0.6459  0.1887  0.6441  0.2977  0.6490  0.5152  7.5961  1.9500 7.6777  2.6988 -0.8163595E-01 3.329630  
1 1 1 -8  41 5  o 6.1776  1.3036 0.3991  0.1345  0.6313  0.2635  0.1570  0.2748  7.5524  1.7730 4.8028  1.9115 2.749585       2.607187  
1 1 1 -8  41 6  o 6.2758  1.4176 0.4100  0.1328  0.3037  0.2111  0.5901  0.3578  5.3525  1.7317 7.1991  2.2450 -1.846615      2.835234  
1 1 1 -8  41 7  o 12.756  4.6223 2.8480  1.5216  2.8480  1.5216  ?       ?       12.756  4.6223 ?       ?      ?              ?         
1 1 1 -8  41 8  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -8  41 9  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -8  42 1  f 7.7427  1.8379 0.0000  0.0000  ?       ?       0.6707  0.2807  ?       ?      7.7427  1.8379 ?              ?         
1 1 1 -8  42 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -8  42 3  o 5.4772  1.2371 0.3136  0.1027  0.3068  0.1626  0.3252  0.2786  5.3128  1.4778 5.6415  1.9843 -0.3287024     2.474137  
1 1 1 -8  42 4  f 9.3916  3.2768 0.0000  0.0000  ?       ?       1.1530  0.7583  ?       ?      9.3916  3.2768 ?              ?         
1 1 1 -8  42 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -8  42 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -8  42 7  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -8  43 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -8  43 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -8  43 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -8  43 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -8  43 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -7  0  1  o 173.973 2.7257 303.200 6.6847  310.477 13.988  296.540 12.803  175.959 3.9794 171.988 3.7259 0.000000       0.000000  
1 1 1 -7  0  2  o 74.723  2.0767 55.606  2.1460  60.777  4.9600  51.662  3.7825  77.733  3.2021 71.712  2.6451 0.000000       0.000000  
1 1 1 -7  0  3  o 88.347  2.4870 78.417  3.0885  76.849  5.8946  80.143  6.4876  87.434  3.3819 89.259  3.6473 -0.000000      0.000000  
1 1 1 -7  0  4  o 45.501  3.7968 21.456  2.3560  23.068  5.2885  20.161  4.2489  46.943  5.7770 44.059  4.9285 0.000000       0.000000  
1 1 1 -7  0  5  o 132.180 2.5133 174.481 4.6669  162.316 8.6757  188.642 10.100  127.220 3.4152 137.141 3.6881 -0.000000      0.000000  
1 1 1 -7  0  6  o 71.150  2.3843 48.056  1.9544  43.138  2.7945  59.496  6.5008  65.565  2.1361 76.735  4.2635 0.000000       0.000000  
1 1 1 -7  0  7  o 28.868  2.2135 8.5086  0.8706  9.8348  2.0161  7.5007  1.5323  30.817  3.3399 26.919  2.9057 0.000000       0.000000  
1 1 1 -7  0  8  o 77.496  3.3136 60.807  3.6039  60.282  7.1685  61.338  7.2476  77.156  4.6811 77.835  4.6911 -0.000000      0.000000  
1 1 1 -7  0  9  o 53.963  3.2421 29.638  2.4086  28.183  4.3501  31.444  5.3966  52.556  4.1906 55.369  4.9481 -0.000000      0.000000  
1 1 1 -7  0  10 o 45.147  2.2895 20.280  1.3679  23.028  3.5123  18.528  2.2404  47.511  3.7419 42.783  2.6391 0.000000       0.000000  
1 1 1 -7  0  11 o 54.440  2.7408 29.423  1.9357  27.024  3.0937  33.433  5.1714  51.688  3.0140 57.192  4.5785 -0.000000      0.000000  
1 1 1 -7  0  12 o 40.549  2.1959 16.908  1.2201  18.261  2.2682  15.333  2.6402  42.447  2.6941 38.650  3.4684 -0.000000      0.000000  
1 1 1 -7  0  13 o 68.529  2.8266 46.882  2.6458  42.400  4.5419  53.135  6.3376  64.732  3.5303 72.325  4.4154 0.000000       0.000000  
1 1 1 -7  0  14 o 132.193 3.8176 176.708 7.0206  180.153 15.550  173.872 12.800  133.221 5.8604 131.164 4.8941 -0.000000      0.000000  
1 1 1 -7  0  15 o 52.886  2.6731 28.544  1.5736  28.385  5.0501  28.616  2.2858  52.441  4.8946 53.331  2.1506 0.000000       0.000000  
1 1 1 -7  0  16 o 5.2439  2.3641 -0.0808 0.3922  0.3862  0.5850  -1.0308 1.1901  5.5682  3.2421 4.9195  3.4416 -0.000000      0.000000  
1 1 1 -7  0  17 o 65.671  2.2382 43.424  2.0434  45.318  4.5463  41.878  3.7115  66.920  3.4157 64.422  2.8932 0.000000       0.000000  
1 1 1 -7  0  18 o 33.304  1.9770 11.717  0.7964  10.173  2.1522  12.624  1.2643  31.238  3.5221 35.371  1.7970 0.000000       0.000000  
1 1 1 -7  0  19 o 51.595  2.0175 26.785  1.3757  25.900  2.2715  28.144  3.4888  50.655  2.2516 52.535  3.3484 -0.000000      0.000000  
1 1 1 -7  0  20 o 18.586  2.6351 4.1010  0.4954  3.2740  1.3843  4.5619  0.7715  16.093  4.9321 21.079  1.8574 0.000000       0.000000  
1 1 1 -7  0  21 o 32.978  1.3615 11.106  0.6249  10.208  1.3040  11.933  1.2000  31.634  2.0795 34.321  1.7579 0.000000       0.000000  
1 1 1 -7  0  22 o 12.343  1.5706 1.5515  0.3903  1.5515  0.3903  1.5515  0.3903  12.343  1.5706 12.343  1.5706 0.000000       0.000000  
1 1 1 -7  0  23 o 29.868  1.9492 9.1607  1.1543  9.1607  1.1543  9.1607  1.1543  29.868  1.9492 29.868  1.9492 0.000000       0.000000  
1 1 1 -7  0  24 o 23.284  6.1393 7.2775  2.4643  7.2775  2.4643  7.2775  2.4643  23.284  6.1393 23.284  6.1393 -0.000000      0.000000  
1 1 1 -7  0  25 o 11.049  3.4954 1.6524  0.6771  1.6524  0.6771  1.6524  0.6771  11.049  3.4954 11.049  3.4954 0.000000       0.000000  
1 1 1 -7  0  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -7  1  1  f 152.416 1.9826 233.105 4.1840  228.217 9.4239  237.009 7.5250  150.954 3.1215 153.879 2.4451 -2.925491      3.965102  
1 1 1 -7  1  2  o 219.356 2.0192 480.453 6.0122  489.625 14.487  473.946 10.277  221.099 3.2762 217.613 2.3613 3.485886       4.038490  
1 1 1 -7  1  3  o 278.880 2.4010 780.705 9.1044  768.100 21.593  789.894 15.741  276.860 3.8997 280.901 2.8019 -4.040680      4.801928  
1 1 1 -7  1  4  o 211.888 2.0453 444.509 5.8950  480.163 14.383  419.747 9.9892  218.976 3.2842 204.800 2.4388 14.17628       4.090634  
1 1 1 -7  1  5  o 146.413 1.9321 214.659 3.9950  211.353 8.1920  217.805 7.7979  145.308 2.8188 147.518 2.6430 -2.210083      3.864129  
1 1 1 -7  1  6  o 230.546 1.8275 532.116 5.9443  535.479 11.461  528.493 12.349  231.311 2.4774 229.781 2.6872 1.530136       3.654954  
1 1 1 -7  1  7  f 139.553 2.1461 192.785 4.0356  183.030 6.7410  207.336 10.055  135.232 2.4924 143.873 3.4945 -8.641159      4.292271  
1 1 1 -7  1  8  o 110.559 2.1418 122.420 3.3324  122.072 7.0608  122.732 6.3110  110.402 3.1978 110.717 2.8501 -0.3154755     4.283519  
1 1 1 -7  1  9  o 72.378  1.8003 52.212  1.7509  53.679  4.3295  51.216  2.9399  73.215  2.9567 71.542  2.0547 1.673607       3.600507  
1 1 1 -7  1  10 o 21.996  1.4611 4.8659  0.4505  5.1970  0.8599  4.5016  0.9464  22.787  1.8867 21.204  2.2315 1.583071       2.922246  
1 1 1 -7  1  11 o 118.874 1.9470 140.266 3.0359  135.610 4.9141  147.793 7.9428  116.374 2.1113 121.375 3.2720 -5.001411      3.894082  
1 1 1 -7  1  12 o 70.017  2.0127 49.087  1.9891  52.384  4.1817  46.097  3.7934  72.250  2.8939 67.783  2.7982 4.466827       4.025491  
1 1 1 -7  1  13 o 33.389  1.3100 11.177  0.6176  10.392  1.2285  11.971  1.2421  32.207  1.9072 34.571  1.7964 -2.363930      2.620013  
1 1 1 -7  1  14 o 87.949  2.3158 77.784  2.8792  81.119  5.8508  74.554  5.6690  89.807  3.2574 86.091  3.2925 3.716125       4.631551  
1 1 1 -7  1  15 o 24.201  1.7677 5.8475  0.6020  6.4245  1.3043  5.3530  1.1179  25.301  2.5776 23.100  2.4198 2.201172       3.535450  
1 1 1 -7  1  16 o 125.641 3.1730 159.566 5.6295  171.545 11.735  148.521 10.820  130.159 4.5078 121.123 4.4667 9.035721       6.346003  
1 1 1 -7  1  17 o 68.823  1.8378 47.769  1.7788  44.006  3.6591  51.330  3.4618  66.154  2.7656 71.493  2.4210 -5.339775      3.675581  
1 1 1 -7  1  18 f 11.120  1.4916 1.2859  0.2268  1.5510  0.4400  1.0041  0.4679  12.438  1.7689 9.8025  2.4021 2.635438       2.983138  
1 1 1 -7  1  19 o 44.390  1.1917 19.775  0.7401  19.695  1.3635  19.869  1.6189  44.307  1.5387 44.473  1.8201 -0.1661530     2.383347  
1 1 1 -7  1  20 o 62.035  1.9099 39.101  1.6737  41.664  3.3828  36.591  3.3128  64.070  2.6399 60.001  2.7606 4.068272       3.819733  
1 1 1 -7  1  21 o 14.136  1.2974 2.0310  0.2573  1.8485  0.5335  2.2010  0.4971  13.507  1.9748 14.765  1.6834 -1.257998      2.594896  
1 1 1 -7  1  22 o 41.106  1.5914 17.153  0.9183  15.061  1.6784  19.680  2.0276  38.388  2.1861 43.824  2.3134 -5.436115      3.182869  
1 1 1 -7  1  23 f 23.065  1.5609 5.5288  0.4958  5.4196  1.1314  5.6140  0.8827  22.751  2.4863 23.379  1.8878 -0.6277332     3.121797  
1 1 1 -7  1  24 o 10.850  2.0384 1.3017  0.3119  1.6647  0.7393  1.0368  0.5395  12.061  3.0591 9.6391  2.6948 2.421806       4.076763  
1 1 1 -7  1  25 o 19.432  2.2567 4.6270  0.5877  5.4054  1.1297  3.7828  1.2251  21.814  2.5893 17.050  3.6967 4.764566       4.513344  
1 1 1 -7  1  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -7  2  1  o 108.531 2.0869 117.487 3.1790  124.361 6.9540  111.699 5.8560  111.435 3.1202 105.626 2.7721 5.809219       4.173716  
1 1 1 -7  2  2  o 209.440 2.0170 439.606 5.7723  436.228 13.563  442.110 10.049  208.702 3.2493 210.177 2.3906 -1.475677      4.033995  
1 1 1 -7  2  3  o 86.645  2.0925 74.345  2.3569  78.641  6.2780  71.762  3.7736  88.606  3.5426 84.685  2.2280 3.921013       4.185040  
1 1 1 -7  2  4  o 105.577 2.6594 111.407 3.7427  112.960 9.3711  110.375 6.2315  106.152 4.4140 105.001 2.9674 1.151024       5.318713  
1 1 1 -7  2  5  o 150.939 2.3169 227.879 4.6709  229.439 11.622  226.830 7.8095  151.333 3.8398 150.546 2.5937 0.7876434      4.633761  
1 1 1 -7  2  6  o 283.410 2.4955 807.388 9.6774  785.034 22.498  824.262 16.982  279.887 4.0191 286.934 2.9593 -7.047211      4.991020  
1 1 1 -7  2  7  o 116.588 3.0185 136.898 4.8001  132.087 11.219  140.497 8.3899  114.744 4.8885 118.431 3.5421 -3.687263      6.036901  
1 1 1 -7  2  8  o 207.189 2.2020 429.916 6.4495  429.273 13.099  430.540 12.705  207.031 3.1635 207.346 3.0637 -0.3150482     4.403900  
1 1 1 -7  2  9  f 52.141  2.5582 27.460  1.8615  30.118  3.5404  24.512  3.9256  54.834  3.2283 49.448  3.9694 5.386078       5.116463  
1 1 1 -7  2  10 o 170.453 2.3371 291.283 5.6331  287.312 11.139  295.346 11.396  169.279 3.2901 171.626 3.3201 -2.346191      4.674167  
1 1 1 -7  2  11 o 202.416 2.1712 410.911 6.2141  399.484 12.343  422.497 12.515  199.577 3.0923 205.254 3.0486 -5.676453      4.342368  
1 1 1 -7  2  12 o 43.539  1.6181 18.925  0.9928  17.342  1.8634  20.729  2.1247  41.600  2.2397 45.477  2.3360 -3.877182      3.236208  
1 1 1 -7  2  13 o 7.9568  1.8751 0.5840  0.2517  0.7381  0.4480  0.3864  0.5746  8.5034  2.4813 7.4103  2.8118 1.093046       3.750105  
1 1 1 -7  2  14 o 55.184  1.7085 30.526  1.3319  31.479  2.7575  29.634  2.5764  56.014  2.4614 54.354  2.3700 1.659676       3.416939  
1 1 1 -7  2  15 o 87.002  2.4427 76.117  2.9993  74.567  5.7518  77.806  6.2676  86.095  3.3404 87.909  3.5648 -1.813812      4.885319  
1 1 1 -7  2  16 o 41.994  1.6386 17.647  0.9650  17.086  1.7785  18.312  2.1095  41.276  2.1544 42.711  2.4694 -1.435238      3.277123  
1 1 1 -7  2  17 o 127.106 3.0332 162.323 5.2994  174.113 12.542  153.697 9.1768  130.859 4.7922 123.353 3.7197 7.506180       6.066429  
1 1 1 -7  2  18 o 49.727  1.2286 24.764  0.8626  25.563  1.7998  24.029  1.6566  50.493  1.7822 48.962  1.6917 1.531464       2.457263  
1 1 1 -7  2  19 o 70.324  1.9948 50.634  1.8759  53.527  3.2147  46.579  4.5045  72.917  2.2044 67.731  3.3253 5.185638       3.989557  
1 1 1 -7  2  20 o 8.3009  1.4662 0.7194  0.1712  0.6443  0.3208  0.8052  0.3671  7.8450  2.0297 8.7568  2.1165 -0.9117894     2.932440  
1 1 1 -7  2  21 o 27.740  1.2437 7.6834  0.4782  6.9943  0.8373  8.6012  1.1152  26.334  1.5897 29.147  1.9131 -2.813061      2.487404  
1 1 1 -7  2  22 o 17.676  1.2649 3.1820  0.3138  2.6732  0.6155  3.7110  0.6401  16.214  1.8982 19.139  1.6722 -2.925491      2.529713  
1 1 1 -7  2  23 o 18.350  1.8384 3.5970  0.3977  3.5263  1.1316  3.6353  0.6132  17.824  3.2986 18.876  1.6242 -1.051945      3.676803  
1 1 1 -7  2  24 o 15.014  1.4331 2.3752  0.2859  3.4132  0.6371  1.5302  0.5187  18.164  1.7537 11.864  2.2670 6.299744       2.866128  
1 1 1 -7  2  25 o 14.826  2.4979 2.7971  0.5077  2.4600  0.8930  3.2413  1.1768  14.047  3.2422 15.604  3.8008 -1.557541      4.995792  
1 1 1 -7  2  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -7  3  1  o 67.931  1.1882 46.107  1.1125  45.723  1.9627  46.609  2.5684  67.608  1.4515 68.253  1.8815 -0.6449127     2.376373  
1 1 1 -7  3  2  o 23.420  1.5394 5.4885  0.5098  5.4712  1.0092  5.5061  1.0302  23.383  2.1580 23.457  2.1959 -0.7409096E-01 3.078790  
1 1 1 -7  3  3  o 11.416  1.6007 1.3127  0.2410  1.2350  0.4003  1.4304  0.6058  11.111  1.8016 11.721  2.6465 -0.6109219     3.201484  
1 1 1 -7  3  4  o 348.496 2.1471 1215.71 10.578  1226.47 21.566  1205.36 20.760  350.003 3.0808 346.988 2.9914 3.014099       4.294188  
1 1 1 -7  3  5  o 105.920 1.8340 111.981 2.7368  106.370 5.1440  118.361 5.8483  103.095 2.4948 108.744 2.6890 -5.648827      3.668068  
1 1 1 -7  3  6  o 217.970 2.0810 474.205 6.2098  485.515 14.668  465.902 10.769  220.182 3.3309 215.758 2.4956 4.423309       4.162061  
1 1 1 -7  3  7  o 147.382 2.7594 218.244 5.4680  214.449 13.303  220.893 9.2842  146.237 4.5484 148.527 3.1254 -2.289841      5.518732  
1 1 1 -7  3  8  o 84.678  2.8178 71.072  3.0358  74.977  8.3844  68.856  4.7588  86.430  4.8504 82.926  2.8693 3.504181       5.635536  
1 1 1 -7  3  9  o 111.771 2.9964 125.136 4.4992  126.158 11.059  124.435 7.5850  112.098 4.9328 111.445 3.4030 0.6526260      5.992774  
1 1 1 -7  3  10 o 51.112  2.1147 26.036  1.4867  27.256  3.4899  25.130  2.5901  52.136  3.3470 50.089  2.5855 2.046654       4.229343  
1 1 1 -7  3  11 o 120.783 2.1036 145.620 3.3895  149.769 8.5113  142.875 5.6327  122.143 3.4842 119.424 2.3583 2.718742       4.207232  
1 1 1 -7  3  12 o 28.297  1.1552 8.0023  0.4546  7.8883  0.8183  8.1447  1.0226  28.074  1.4574 28.520  1.7928 -0.4462013     2.310454  
1 1 1 -7  3  13 o 91.127  2.7898 83.738  3.5837  83.068  7.4928  84.352  6.8691  90.743  4.1286 91.511  3.7532 -0.7680435     5.579555  
1 1 1 -7  3  14 o 42.452  1.0412 18.075  0.6224  17.401  1.2965  18.698  1.1972  41.687  1.5550 43.218  1.3851 -1.531292      2.082456  
1 1 1 -7  3  15 o 173.100 2.1667 300.393 5.2238  308.477 11.714  293.887 9.4281  175.114 3.3447 171.086 2.7554 4.028076       4.333500  
1 1 1 -7  3  16 o 79.020  2.1819 62.594  2.3237  64.017  5.6954  61.613  3.9251  79.698  3.5732 78.342  2.5051 1.355125       4.363844  
1 1 1 -7  3  17 o 83.582  2.3517 69.978  2.6985  73.660  6.3758  67.276  4.6787  85.388  3.7334 81.776  2.8607 3.612297       4.703396  
1 1 1 -7  3  18 o 126.811 2.8784 163.081 5.1076  163.069 9.4303  163.094 11.143  126.954 3.7141 126.668 4.3984 0.2861404      5.756730  
1 1 1 -7  3  19 o 13.362  1.3268 1.7779  0.2481  2.0011  0.5571  1.5987  0.4474  14.108  1.9743 12.616  1.7731 1.491412       2.653622  
1 1 1 -7  3  20 o 12.556  1.2781 1.5819  0.2259  1.3724  0.4256  1.8190  0.4816  11.673  1.8232 13.440  1.7917 -1.767317      2.556261  
1 1 1 -7  3  21 o 11.767  1.2602 1.3386  0.1939  1.6850  0.5352  1.1418  0.3041  12.886  2.0768 10.648  1.4279 2.237698       2.520362  
1 1 1 -7  3  22 o 29.141  1.5180 8.8011  0.5931  7.9921  1.4066  9.3909  1.0255  27.845  2.5258 30.437  1.6846 -2.591822      3.036057  
1 1 1 -7  3  23 o 32.730  1.8305 11.224  0.8153  11.619  1.9514  10.940  1.4005  32.973  2.9592 32.488  2.1554 0.4841919      3.660923  
1 1 1 -7  3  24 o 30.640  1.9062 10.155  0.8247  9.9133  1.5894  10.416  1.7143  30.325  2.6205 30.955  2.7691 -0.6293983     3.812471  
1 1 1 -7  3  25 o 27.188  2.9444 10.019  1.0607  13.031  2.1882  7.1852  2.0587  32.477  3.3687 21.899  4.8301 10.57837       5.888846  
1 1 1 -7  3  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -7  4  1  o 79.885  1.4092 63.348  1.5667  68.722  3.5771  59.160  2.7876  82.872  2.1582 76.898  1.8125 5.973740       2.818347  
1 1 1 -7  4  2  o 176.552 1.9358 312.121 4.8310  320.706 9.6119  303.447 9.7128  178.997 2.6849 174.107 2.7893 4.889725       3.871592  
1 1 1 -7  4  3  o 115.581 1.7258 133.540 2.8128  130.333 5.3503  137.094 5.9307  114.123 2.3441 117.039 2.5336 -2.916039      3.451674  
1 1 1 -7  4  4  o 190.325 1.8204 362.228 4.8797  368.366 10.352  356.755 9.2313  191.842 2.6980 188.809 2.4446 3.032364       3.640764  
1 1 1 -7  4  5  o 146.681 2.1206 215.505 4.2037  214.791 10.160  216.009 7.1705  146.446 3.4689 146.917 2.4403 -0.4713135     4.241294  
1 1 1 -7  4  6  o 226.253 2.2116 513.140 7.0480  501.245 14.739  524.040 13.506  223.722 3.2942 228.785 2.9518 -5.063339      4.423171  
1 1 1 -7  4  7  o 190.447 2.0866 363.232 5.6123  359.523 11.530  366.749 10.935  189.492 3.0423 191.402 2.8566 -1.908997      4.173198  
1 1 1 -7  4  8  o 128.914 2.5057 165.272 4.3524  173.520 10.766  159.676 7.3060  131.550 4.0921 126.278 2.8928 5.272125       5.011364  
1 1 1 -7  4  9  o 178.602 3.5988 319.859 9.0376  329.150 19.436  311.784 16.893  180.977 5.3698 176.227 4.7929 4.750504       7.197630  
1 1 1 -7  4  10 o 70.496  3.7378 50.646  3.4906  47.035  8.5823  53.122  5.8835  68.253  6.2872 72.740  4.0442 -4.486641      7.475575  
1 1 1 -7  4  11 o 68.894  5.2222 49.922  3.7863  44.634  12.830  52.136  5.3715  65.753  9.7563 72.035  3.7284 -6.282326      10.44447  
1 1 1 -7  4  12 o 160.430 2.5557 258.748 5.7975  251.143 11.492  266.491 11.700  158.047 3.6355 162.814 3.5931 -4.767822      5.111499  
1 1 1 -7  4  13 o 32.098  1.2336 10.345  0.5569  11.843  1.1339  8.9009  1.0942  34.388  1.6488 29.807  1.8355 4.580549       2.467242  
1 1 1 -7  4  14 o 92.021  2.3180 84.518  2.6393  82.954  4.0523  87.438  7.5692  90.955  2.2276 93.086  4.0657 -2.131119      4.635947  
1 1 1 -7  4  15 o 101.553 2.7241 103.960 3.9028  103.467 8.1175  104.417 7.5169  101.289 4.0071 101.818 3.6913 -0.5292053     5.448229  
1 1 1 -7  4  16 o 137.128 3.1402 189.716 6.0468  198.977 13.161  181.845 11.186  140.117 4.6965 134.138 4.1696 5.978745       6.280383  
1 1 1 -7  4  17 o 42.685  1.2751 18.182  0.7554  19.001  1.7237  17.542  1.3449  43.526  1.9800 41.843  1.6070 1.683350       2.550134  
1 1 1 -7  4  18 o 67.794  1.3746 46.125  1.3174  45.428  2.6635  46.807  2.6065  67.282  1.9793 68.305  1.9080 -1.022133      2.749242  
1 1 1 -7  4  19 o 26.545  1.2549 7.0749  0.4691  7.1312  0.9937  7.0245  0.8884  26.639  1.8652 26.451  1.6794 0.1878300      2.509825  
1 1 1 -7  4  20 o 20.780  1.4629 4.3430  0.4191  4.4878  0.9728  4.2335  0.7364  21.059  2.3097 20.502  1.7959 0.5575066      2.925710  
1 1 1 -7  4  21 o 14.283  1.2532 2.0501  0.2478  2.1639  0.5718  1.9631  0.4372  14.614  1.9562 13.952  1.5669 0.6622229      2.506358  
1 1 1 -7  4  22 o 8.1049  1.4596 0.7033  0.1737  0.4461  0.3743  0.9260  0.3242  6.8115  2.3065 9.3982  1.7892 -2.586739      2.919109  
1 1 1 -7  4  23 o 15.254  1.6774 2.5967  0.3276  1.4397  0.6608  3.7342  0.6497  11.405  2.8918 19.103  1.7005 -7.697866      3.354789  
1 1 1 -7  4  24 o 11.377  1.9903 1.3709  0.2867  1.8642  0.8489  1.1194  0.4329  12.633  3.3173 10.120  2.2003 2.512850       3.980691  
1 1 1 -7  4  25 f 13.501  2.1704 2.2092  0.3958  2.5794  0.9405  1.9403  0.6833  14.241  3.3537 12.761  2.7558 1.480560       4.340740  
1 1 1 -7  4  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -7  5  1  o 213.199 1.6902 454.884 5.0913  455.161 9.9400  454.593 10.437  213.269 2.3304 213.128 2.4486 0.1410675      3.380313  
1 1 1 -7  5  2  o 322.542 1.9582 1041.29 8.9315  1049.55 18.047  1033.20 17.682  323.805 2.7868 321.279 2.7519 2.526825       3.916492  
1 1 1 -7  5  3  o 178.512 1.9515 318.965 4.9262  325.286 9.9072  312.714 9.7984  180.272 2.7478 176.752 2.7718 3.519485       3.903016  
1 1 1 -7  5  4  o 222.276 1.7440 494.447 5.4817  502.624 11.004  486.329 10.923  224.109 2.4550 220.444 2.4776 3.664322       3.487925  
1 1 1 -7  5  5  o 63.797  1.9153 40.308  1.6588  43.351  4.0621  38.208  2.8036  65.801  3.0867 61.792  2.2686 4.008923       3.830673  
1 1 1 -7  5  6  o 97.291  1.8824 94.041  2.4864  90.565  4.2212  99.024  6.0500  95.134  2.2185 99.448  3.0418 -4.314384      3.764863  
1 1 1 -7  5  7  o 68.188  2.0130 46.460  1.9246  47.697  4.1978  45.412  3.5542  69.019  3.0410 67.356  2.6384 1.662964       4.025992  
1 1 1 -7  5  8  o 115.381 2.3446 133.564 3.7766  131.193 8.2728  135.555 6.9489  114.418 3.6152 116.344 2.9864 -1.925850      4.689117  
1 1 1 -7  5  9  o 36.741  2.7553 13.481  1.4257  12.416  2.6640  14.708  3.0670  35.188  3.7854 38.293  4.0046 -3.104744      5.510552  
1 1 1 -7  5  10 o 77.714  2.8909 61.804  2.9870  54.689  7.1640  66.892  5.1232  73.739  4.8577 81.689  3.1358 -7.950439      5.781873  
1 1 1 -7  5  11 o 82.480  3.0934 69.921  3.3858  61.295  8.1184  76.093  5.8080  77.906  5.2104 87.054  3.3359 -9.148438      6.186743  
1 1 1 -7  5  12 o 52.167  2.1383 27.800  1.5166  24.063  3.4266  30.767  2.7208  48.933  3.5013 55.400  2.4556 -6.466881      4.276599  
1 1 1 -7  5  13 o 105.207 3.5497 112.263 4.8423  112.066 12.692  112.385 7.8296  104.804 6.0549 105.611 3.7068 -0.8074722     7.099462  
1 1 1 -7  5  14 f 161.990 3.5818 264.592 7.5920  259.267 12.318  273.147 19.788  160.362 3.8407 163.618 6.0470 -3.256088      7.163614  
1 1 1 -7  5  15 o 186.631 2.6471 350.895 6.9703  351.150 14.515  350.659 13.410  186.642 3.8886 186.620 3.5928 0.2168274E-01  5.294230  
1 1 1 -7  5  16 o 77.474  1.6309 60.202  1.7864  59.215  3.5153  61.222  3.6324  76.830  2.2877 78.117  2.3250 -1.286880      3.261758  
1 1 1 -7  5  17 o 82.435  2.1541 67.555  2.3934  73.424  5.9739  63.633  3.9933  85.291  3.5021 79.580  2.5090 5.710999       4.308117  
1 1 1 -7  5  18 o 46.886  1.1834 21.939  0.7680  22.894  1.7679  21.207  1.3577  47.769  1.8505 46.003  1.4757 1.765999       2.366860  
1 1 1 -7  5  19 o 26.054  1.2557 6.8158  0.4625  7.0704  0.9454  6.5720  0.9054  26.529  1.7819 25.578  1.7698 0.9514046      2.511460  
1 1 1 -7  5  20 o 19.163  1.5390 3.7250  0.4020  3.6299  0.9432  3.7957  0.7007  18.917  2.4931 19.410  1.8050 -0.4926605     3.077909  
1 1 1 -7  5  21 o 48.706  2.2266 24.559  1.5277  24.865  2.9225  24.223  3.2007  49.113  2.9753 48.300  3.3134 0.8125381      4.453204  
1 1 1 -7  5  22 o 37.778  1.5311 14.387  0.7781  16.052  1.9618  13.292  1.2895  39.408  2.4891 36.147  1.7837 3.260677       3.062180  
1 1 1 -7  5  23 o 23.789  1.2518 5.8519  0.4105  5.4260  0.9160  6.1977  0.7437  22.915  1.9987 24.662  1.5078 -1.747297      2.503662  
1 1 1 -7  5  24 o 24.184  1.9099 6.4651  0.6097  5.7853  1.4657  6.9493  1.0439  22.646  3.2362 25.722  2.0292 -3.075859      3.819738  
1 1 1 -7  5  25 o 9.0134  1.9680 0.9395  0.2596  1.2097  0.6901  0.7766  0.4161  9.8388  3.1255 8.1881  2.3922 1.650723       3.935941  
1 1 1 -7  5  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -7  6  1  o 177.983 1.9171 317.043 4.8249  313.523 9.5429  320.643 9.7592  176.984 2.6960 178.981 2.7263 -1.996582      3.834204  
1 1 1 -7  6  2  o 342.740 2.0854 1176.00 10.108  1178.81 20.123  1173.17 20.309  343.153 2.9321 342.327 2.9663 0.8265076      4.170891  
1 1 1 -7  6  3  o 205.823 1.6913 423.936 4.9206  424.155 9.6638  423.710 10.025  205.880 2.3469 205.766 2.4361 0.1136475      3.382687  
1 1 1 -7  6  4  o 210.199 1.7222 442.181 5.1192  444.640 10.187  439.698 10.291  210.787 2.4163 209.610 2.4548 1.177155       3.444491  
1 1 1 -7  6  5  o 115.813 1.7981 134.003 2.9393  127.416 5.6127  141.245 6.1711  112.832 2.4872 118.794 2.5974 -5.961052      3.596182  
1 1 1 -7  6  6  o 194.723 1.8793 379.533 5.1734  379.375 10.499  379.687 10.199  194.680 2.6965 194.765 2.6182 -0.8540344E-01 3.758500  
1 1 1 -7  6  7  f 184.789 2.3080 343.048 6.0033  366.856 11.710  318.003 12.318  191.405 3.0590 178.173 3.4569 13.23277       4.615975  
1 1 1 -7  6  8  o 96.420  2.3703 93.150  3.2275  92.619  6.6449  93.652  6.2757  96.147  3.4556 96.693  3.2452 -0.5456467     4.740512  
1 1 1 -7  6  9  o 119.638 2.0494 143.493 3.4625  147.190 6.7880  139.643 7.0678  121.220 2.7999 118.057 2.9934 3.162476       4.098741  
1 1 1 -7  6  10 o 97.074  2.8346 92.062  2.6850  89.375  3.5906  100.030 10.646  94.495  1.8999 99.654  5.3414 -5.159271      5.669209  
1 1 1 -7  6  11 o 74.610  2.2113 55.926  2.3303  59.126  4.6593  52.724  4.6620  76.755  3.0352 72.465  3.2168 4.290245       4.422661  
1 1 1 -7  6  12 o 77.287  2.9526 60.193  3.1669  59.768  7.1112  60.535  5.7098  76.980  4.6189 77.593  3.6793 -0.6127319     5.905183  
1 1 1 -7  6  13 o 38.587  1.4867 14.874  0.8033  15.565  1.7728  14.301  1.4688  39.397  2.2500 37.777  1.9440 1.620285       2.973472  
1 1 1 -7  6  14 o 55.193  2.1110 30.828  1.6288  27.678  3.4169  33.697  3.1126  52.454  3.2570 57.931  2.6865 -5.477577      4.221994  
1 1 1 -7  6  15 o 65.685  2.2986 43.345  2.1199  44.075  4.5786  42.715  3.9477  66.175  3.4595 65.195  3.0277 0.9797287      4.597256  
1 1 1 -7  6  16 o 41.704  1.3516 17.156  0.7533  18.863  1.9230  16.056  1.2385  43.367  2.2171 40.042  1.5465 3.325531       2.703169  
1 1 1 -7  6  17 o 116.394 2.7282 137.181 4.2497  136.341 10.469  137.755 7.1534  115.845 4.5186 116.943 3.0585 -1.097473      5.456404  
1 1 1 -7  6  18 o 45.443  1.2594 21.053  0.7781  23.053  1.3888  18.506  1.7694  47.961  1.4478 42.925  2.0611 5.036575       2.518771  
1 1 1 -7  6  19 o 45.031  1.1759 20.393  0.7360  20.640  1.3352  20.089  1.6400  45.356  1.4720 44.705  1.8342 0.6508102      2.351835  
1 1 1 -7  6  20 o 49.524  1.4742 24.627  1.0186  26.450  2.2968  23.175  1.8303  51.118  2.2466 47.929  1.9094 3.188587       2.948340  
1 1 1 -7  6  21 o 11.958  1.6429 1.5977  0.2539  0.9790  0.6077  2.0417  0.4361  9.6876  2.9066 14.229  1.5325 -4.541712      3.285820  
1 1 1 -7  6  22 o 13.192  1.6397 1.7574  0.2857  2.2488  0.7323  1.4429  0.4686  14.506  2.6199 11.878  1.9724 2.628378       3.279377  
1 1 1 -7  6  23 o 29.257  1.5234 8.9515  0.5588  8.7074  1.5271  9.0924  0.8813  28.641  2.6660 29.874  1.4750 -1.233053      3.046850  
1 1 1 -7  6  24 o 7.4075  1.8246 0.5315  0.2391  0.2932  0.4443  0.8092  0.5178  6.2547  2.4480 8.5602  2.7062 -2.305501      3.649150  
1 1 1 -7  6  25 o 24.370  3.4750 9.1505  1.1528  9.7373  2.6155  8.6880  2.0614  23.701  5.5999 25.040  4.1162 -1.339693      6.949940  
1 1 1 -7  6  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -7  7  1  o 103.391 1.9795 106.752 2.8294  109.030 6.4951  104.994 5.0135  104.354 3.1120 102.428 2.4473 1.926064       3.959039  
1 1 1 -7  7  2  o 317.546 3.4962 1017.58 12.538  995.229 40.204  1027.70 18.221  314.674 6.3882 320.417 2.8433 -5.742981      6.992361  
1 1 1 -7  7  3  o 394.110 2.3800 1555.44 13.265  1539.49 26.469  1571.46 26.589  392.084 3.3754 396.136 3.3561 -4.052582      4.759916  
1 1 1 -7  7  4  o 172.468 1.8084 296.632 4.3496  308.693 9.7478  286.914 7.8541  175.609 2.7754 169.326 2.3192 6.282562       3.616883  
1 1 1 -7  7  5  o 46.368  2.8804 21.783  1.8548  24.214  3.4974  19.037  3.9490  49.166  3.5567 43.571  4.5317 5.595268       5.760791  
1 1 1 -7  7  6  o 67.539  2.2125 45.796  2.1053  41.596  4.2367  49.945  4.1847  64.448  3.2869 70.630  2.9624 -6.182152      4.424900  
1 1 1 -7  7  7  o 55.421  2.5752 30.689  1.9767  31.529  4.5192  30.036  3.5136  56.080  4.0292 54.761  3.2081 1.318821       5.150340  
1 1 1 -7  7  8  o 131.953 1.7162 174.540 3.1426  171.930 7.0420  176.643 5.6754  131.047 2.6868 132.859 2.1359 -1.812408      3.432355  
1 1 1 -7  7  9  o 97.967  2.0506 95.804  2.4778  97.388  7.1070  94.957  3.8040  98.533  3.6064 97.401  1.9527 1.131233       4.101165  
1 1 1 -7  7  10 o 127.484 2.3324 162.589 4.0841  166.022 9.5513  160.025 7.1349  128.605 3.7134 126.362 2.8232 2.242943       4.664761  
1 1 1 -7  7  11 o 89.291  2.3854 80.062  2.9753  80.568  6.5550  79.641  5.4481  89.512  3.6615 89.070  3.0583 0.4420319      4.770744  
1 1 1 -7  7  12 o 43.605  1.3764 18.920  0.8359  17.862  1.4942  20.264  1.8973  42.236  1.7689 44.974  2.1093 -2.738163      2.752844  
1 1 1 -7  7  13 o 65.869  1.8338 43.744  1.6742  41.814  3.7253  45.319  3.0408  64.514  2.8872 67.223  2.2617 -2.709587      3.667576  
1 1 1 -7  7  14 o 40.370  1.6021 16.330  0.9092  16.573  1.9500  16.118  1.7035  40.644  2.3988 40.096  2.1242 0.5476112      3.204165  
1 1 1 -7  7  15 o 54.527  1.9288 29.454  1.3552  31.503  3.6773  28.259  2.1462  55.957  3.2859 53.097  2.0210 2.859333       3.857613  
1 1 1 -7  7  16 o 74.029  2.2880 54.757  2.2938  57.505  5.6066  52.854  3.8821  75.516  3.7122 72.543  2.6757 2.973267       4.575991  
1 1 1 -7  7  17 o 87.311  2.3962 76.594  2.9127  80.237  6.5777  73.699  5.2277  89.091  3.6915 85.530  3.0561 3.561409       4.792375  
1 1 1 -7  7  18 o 16.715  1.5606 2.8457  0.3621  2.3544  0.7507  3.3032  0.6993  15.293  2.4546 18.137  1.9278 -2.844398      3.121111  
1 1 1 -7  7  19 o 31.274  1.3487 9.8400  0.5944  8.6299  1.1521  11.130  1.2278  29.281  1.9673 33.266  1.8454 -3.984440      2.697380  
1 1 1 -7  7  20 o 18.940  1.1955 3.5247  0.3127  2.6260  0.5405  4.7586  0.7421  16.147  1.6737 21.733  1.7074 -5.585907      2.390918  
1 1 1 -7  7  21 o 8.7268  1.6638 0.7679  0.2276  -0.1516 0.7685  1.1548  0.3233  6.7537  2.9648 10.700  1.5109 -3.946346      3.327638  
1 1 1 -7  7  22 o 25.964  1.8560 7.3936  0.5344  6.0382  1.6290  8.0552  0.7952  23.719  3.4340 28.208  1.4095 -4.489073      3.712043  
1 1 1 -7  7  23 o 22.602  1.8588 5.5346  0.5675  4.5987  1.2664  6.2946  1.0284  20.590  3.0752 24.613  2.0891 -4.022224      3.717659  
1 1 1 -7  7  24 o 24.885  1.7335 6.7550  0.5459  6.5410  1.4538  6.8838  0.8742  24.057  3.0216 25.712  1.7000 -1.655386      3.466959  
1 1 1 -7  7  25 o 9.2237  1.5416 0.8287  0.1921  0.2878  0.2857  1.9385  0.5861  5.4771  2.0012 12.970  2.3455 -7.493216      3.083201  
1 1 1 -7  7  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -7  8  1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -7  8  2  o 100.488 1.7411 100.858 2.4227  99.404  4.3122  102.721 5.5288  99.672  2.1632 101.304 2.7288 -1.631721      3.482236  
1 1 1 -7  8  3  o 106.099 1.7921 111.805 2.6517  121.590 6.0094  104.078 4.7457  110.215 2.7262 101.983 2.3267 8.232071       3.584113  
1 1 1 -7  8  4  o 192.829 1.7516 371.982 4.7690  367.530 9.2033  376.770 9.8978  191.637 2.4012 194.021 2.5507 -2.384338      3.503144  
1 1 1 -7  8  5  o 75.730  1.3849 57.422  1.4737  56.728  3.1412  58.036  2.7761  75.296  2.0859 76.164  1.8224 -0.8681793     2.769880  
1 1 1 -7  8  6  o 252.970 2.4609 640.911 8.7969  636.390 17.163  645.665 18.047  252.064 3.4045 253.876 3.5543 -1.811646      4.921712  
1 1 1 -7  8  7  o 203.534 2.1916 414.870 6.3073  418.271 12.786  411.558 12.448  204.354 3.1284 202.714 3.0703 1.640503       4.383295  
1 1 1 -7  8  8  f 32.196  2.1629 10.173  0.9020  9.5388  1.4272  11.263  2.4513  30.871  2.3116 33.521  3.6563 -2.650440      4.325745  
1 1 1 -7  8  9  f 30.009  1.5345 9.0158  0.6510  9.0269  1.3218  9.0050  1.2829  30.027  2.2011 29.992  2.1388 0.3541374E-01  3.069077  
1 1 1 -7  8  10 o 173.969 2.3626 303.595 5.8066  307.695 11.975  299.736 11.272  175.094 3.4197 172.843 3.2608 2.250961       4.725160  
1 1 1 -7  8  11 o 114.913 2.2024 132.486 3.5468  133.886 7.7167  131.295 6.5636  115.439 3.3423 114.387 2.8690 1.052185       4.404818  
1 1 1 -7  8  12 f 55.510  1.6633 30.921  1.3034  28.538  2.5875  33.340  2.6266  53.349  2.4251 57.672  2.2772 -4.323589      3.326654  
1 1 1 -7  8  13 o 75.455  1.7721 56.869  1.8650  54.473  3.3614  59.855  4.1894  73.700  2.2805 77.210  2.7130 -3.509392      3.544158  
1 1 1 -7  8  14 o 176.043 2.0872 310.503 5.1448  322.511 11.330  300.516 9.4240  179.088 3.1634 172.997 2.7237 6.090500       4.174391  
1 1 1 -7  8  15 o 41.732  1.3727 17.413  0.8078  18.442  1.7138  16.495  1.5281  42.894  1.9978 40.571  1.8832 2.322243       2.745461  
1 1 1 -7  8  16 o 19.822  1.6579 3.9954  0.4154  3.7492  1.1159  4.1413  0.6617  19.311  2.8892 20.333  1.6271 -1.021849      3.315882  
1 1 1 -7  8  17 o 77.087  2.1988 59.778  2.3558  60.863  5.3066  58.912  4.2367  77.654  3.4168 76.521  2.7684 1.133728       4.397538  
1 1 1 -7  8  18 o 37.158  1.1160 13.824  0.5855  14.839  1.2236  12.892  1.1229  38.463  1.5906 35.852  1.5659 2.610165       2.232087  
1 1 1 -7  8  19 o 40.344  1.6961 16.369  0.9603  17.626  2.1102  15.320  1.7621  41.734  2.5282 38.954  2.2618 2.779903       3.392264  
1 1 1 -7  8  20 o 25.023  1.6098 6.2313  0.5084  6.8061  1.4351  5.9161  0.7872  25.812  2.7799 24.234  1.6242 1.577806       3.219566  
1 1 1 -7  8  21 o 35.521  1.4357 13.014  0.6392  12.189  1.7339  13.495  1.0123  34.454  2.5162 36.588  1.3834 -2.133839      2.871454  
1 1 1 -7  8  22 o 6.5963  1.5946 0.4072  0.1736  0.3338  0.4576  0.4521  0.2798  6.5951  2.5074 6.5975  1.9709 -0.2411366E-02 3.189298  
1 1 1 -7  8  23 f 8.8178  1.6917 0.8056  0.2000  1.0415  0.5582  0.6740  0.3116  9.7204  2.7488 7.9153  1.9728 1.805048       3.383459  
1 1 1 -7  8  24 o 20.094  1.8512 4.4442  0.5250  4.0687  1.0015  4.8578  1.1032  19.213  2.6063 20.976  2.6298 -1.762884      3.702472  
1 1 1 -7  8  25 o 7.9434  1.6899 0.7123  0.2265  0.2994  0.4605  1.1120  0.4457  6.1308  2.4616 9.7561  2.3159 -3.625350      3.379735  
1 1 1 -7  9  1  o 68.291  1.3392 46.889  1.2721  49.008  2.3406  44.366  2.7867  69.993  1.6720 66.589  2.0925 3.404251       2.678452  
1 1 1 -7  9  2  o 58.662  1.6782 34.070  1.2700  35.937  3.4266  32.970  2.0180  59.916  2.8595 57.408  1.7576 2.507656       3.356471  
1 1 1 -7  9  3  o 138.131 1.9866 190.999 3.8799  191.326 7.8647  190.681 7.6575  138.246 2.8445 138.016 2.7741 0.2294617      3.973257  
1 1 1 -7  9  4  o 63.807  1.6041 40.542  1.4136  42.321  3.2771  39.193  2.4858  65.026  2.5198 62.588  1.9858 2.438545       3.208273  
1 1 1 -7  9  5  o 245.813 2.3927 604.826 8.3064  593.905 16.041  616.553 17.227  243.523 3.2936 248.103 3.4717 -4.579742      4.785411  
1 1 1 -7  9  6  o 167.505 2.2150 279.579 5.1923  297.929 11.542  264.573 9.4383  172.458 3.3462 162.552 2.9032 9.906418       4.430083  
1 1 1 -7  9  7  o 98.270  1.7997 96.607  2.4993  99.553  5.1471  93.827  4.8584  99.723  2.5807 96.816  2.5091 2.907646       3.599373  
1 1 1 -7  9  8  o 78.116  2.4451 61.543  2.6599  57.256  5.7607  65.221  4.9417  75.552  3.8124 80.680  3.0626 -5.127686      4.890147  
1 1 1 -7  9  9  o 36.559  1.3832 13.385  0.7146  13.728  1.4123  13.034  1.4465  37.034  1.9068 36.084  2.0043 0.9497833      2.766443  
1 1 1 -7  9  10 o 52.976  1.7102 28.118  1.2777  28.237  2.6738  28.010  2.4470  53.078  2.5187 52.874  2.3140 0.2044601      3.420326  
1 1 1 -7  9  11 o 76.540  2.5106 58.850  2.7138  60.106  5.6328  57.682  5.2368  77.318  3.6426 75.763  3.4560 1.554581       5.021238  
1 1 1 -7  9  12 o 30.956  1.2748 9.5704  0.5566  10.408  1.1799  8.8226  1.0536  32.233  1.8302 29.679  1.7750 2.554510       2.549574  
1 1 1 -7  9  13 o 27.684  1.5260 7.6794  0.5971  7.3639  1.1665  8.0103  1.2234  27.102  2.1520 28.266  2.1641 -1.164030      3.051961  
1 1 1 -7  9  14 o 26.643  1.4597 6.8001  0.5049  8.5016  1.4119  5.8529  0.7859  29.111  2.4250 24.175  1.6255 4.935665       2.919350  
1 1 1 -7  9  15 o 135.163 2.7334 183.735 4.8844  187.446 12.446  181.337 8.0393  136.035 4.5746 134.291 2.9933 1.744324       5.466846  
1 1 1 -7  9  16 o 48.629  1.5311 23.677  1.0189  24.049  2.4026  23.403  1.7692  48.937  2.4548 48.320  1.8307 0.6169891      3.062239  
1 1 1 -7  9  17 o 80.582  2.0523 65.408  2.3361  61.629  4.6626  69.202  4.6820  78.233  2.9799 82.930  2.8229 -4.697174      4.104681  
1 1 1 -7  9  18 o 30.965  1.3277 9.5751  0.5781  11.079  1.2531  8.2868  1.0734  33.209  1.8866 28.722  1.8686 4.486916       2.655384  
1 1 1 -7  9  19 o 61.996  2.2948 39.151  1.9665  40.082  4.5125  38.432  3.4855  62.494  3.6104 61.498  2.8338 0.9964294      4.589690  
1 1 1 -7  9  20 o 28.901  1.5105 8.7045  0.5804  7.1821  1.3510  9.8512  1.0175  26.540  2.5452 31.261  1.6274 -4.721281      3.021026  
1 1 1 -7  9  21 o 40.462  1.7739 16.669  0.8831  17.482  2.5526  16.239  1.3502  40.890  3.1213 40.033  1.6863 0.8576012      3.547706  
1 1 1 -7  9  22 o 36.989  1.8847 14.560  0.9529  12.377  2.0907  16.388  1.7511  34.132  3.0627 39.846  2.1973 -5.714508      3.769414  
1 1 1 -7  9  23 o 15.523  1.6230 2.6300  0.3058  2.3064  0.8022  2.8295  0.4943  14.404  2.8865 16.642  1.4849 -2.238461      3.246056  
1 1 1 -7  9  24 o 21.485  1.9101 5.2351  0.5577  4.1852  1.1922  6.1577  1.0477  19.042  3.1306 23.929  2.1893 -4.887028      3.820153  
1 1 1 -7  9  25 o 4.5556  2.0345 0.0000  0.0000  ?       ?       -0.0764 0.3796  ?       ?      4.5556  2.0345 ?              ?         
1 1 1 -7  10 1  o 333.799 1.8138 1115.14 8.5618  1125.02 17.278  1105.43 16.972  335.264 2.5768 332.335 2.5535 2.929016       3.627655  
1 1 1 -7  10 2  o 99.484  2.3885 99.203  3.2458  99.658  5.6458  98.589  7.6356  99.775  2.8293 99.193  3.8489 0.5820389      4.776912  
1 1 1 -7  10 3  o 185.992 3.1808 346.895 8.3654  345.187 16.861  348.578 16.602  185.533 4.5440 186.452 4.4521 -0.9194336     6.361572  
1 1 1 -7  10 4  o 175.783 2.7113 311.408 6.5704  295.371 14.827  324.171 11.799  171.648 4.3189 179.917 3.2791 -8.269058      5.422669  
1 1 1 -7  10 5  o 140.458 2.4012 197.943 4.7460  203.793 9.0736  191.526 9.9506  142.652 3.1803 138.264 3.5984 4.388168       4.802414  
1 1 1 -7  10 6  o 339.376 1.9038 1153.15 9.1366  1159.10 18.207  1147.16 18.340  340.257 2.6755 338.495 2.7091 1.761749       3.807508  
1 1 1 -7  10 7  o 219.774 2.2188 484.117 6.8814  475.008 14.206  492.674 13.346  217.754 3.2620 221.795 3.0086 -4.041718      4.437648  
1 1 1 -7  10 8  o 57.259  1.9955 32.776  1.6124  34.994  3.3976  30.773  3.0688  59.096  2.8746 55.422  2.7686 3.674683       3.991035  
1 1 1 -7  10 9  o 102.348 2.0308 104.932 2.9378  100.200 5.7456  109.883 6.0117  99.987  2.8732 104.708 2.8707 -4.720375      4.061535  
1 1 1 -7  10 10 f 104.069 1.8185 108.720 2.6717  113.798 5.2740  103.506 5.4147  106.545 2.4750 101.593 2.6649 4.952179       3.636962  
1 1 1 -7  10 11 o 192.086 2.2025 370.533 5.9714  366.965 12.347  373.875 11.564  191.163 3.2295 193.010 2.9957 -1.847626      4.404985  
1 1 1 -7  10 12 o 52.046  1.7247 27.107  1.2587  26.251  2.3191  28.122  2.7527  51.163  2.2664 52.930  2.6003 -1.767517      3.449348  
1 1 1 -7  10 13 o 67.690  1.8592 45.204  1.7220  51.432  4.1938  40.866  2.9215  71.546  2.9308 63.834  2.2884 7.712296       3.718396  
1 1 1 -7  10 14 o 41.920  1.3413 17.671  0.7873  16.752  1.6807  18.481  1.4810  40.883  2.0555 42.956  1.7239 -2.073231      2.682690  
1 1 1 -7  10 15 o 53.938  1.4192 29.181  1.0813  28.565  2.2084  29.772  2.1185  53.376  2.0687 54.501  1.9436 -1.125225      2.838496  
1 1 1 -7  10 16 o 74.631  1.8479 55.965  1.9461  56.263  4.0537  55.690  3.7429  74.808  2.7094 74.453  2.5136 0.3544922      3.695813  
1 1 1 -7  10 17 o 15.852  1.7603 2.6714  0.3647  1.6283  0.7306  3.7113  0.7283  12.467  2.9684 19.237  1.8931 -6.769426      3.520687  
1 1 1 -7  10 18 o 18.012  1.3058 3.2672  0.3312  3.0870  0.6844  3.4361  0.6416  17.524  1.9526 18.499  1.7342 -0.9744759     2.611577  
1 1 1 -7  10 19 o 10.481  1.7211 1.1610  0.2459  0.9180  0.6165  1.3222  0.4091  9.5020  2.9434 11.461  1.7848 -1.958602      3.442202  
1 1 1 -7  10 20 o 28.564  1.3300 8.3567  0.4956  7.7898  1.2552  8.7265  0.8190  27.679  2.2675 29.448  1.3906 -1.768675      2.659910  
1 1 1 -7  10 21 o 56.527  2.8949 35.328  2.0156  30.710  5.3850  38.090  3.2213  52.313  5.1469 60.740  2.6517 -8.427441      5.789852  
1 1 1 -7  10 22 o 28.319  1.9660 8.8073  0.6748  7.1507  1.8109  9.7912  1.0756  25.666  3.5278 30.972  1.7364 -5.305603      3.932034  
1 1 1 -7  10 23 o 51.332  3.7261 34.028  2.4006  31.769  6.1299  35.482  3.9458  46.676  6.5664 55.987  3.5239 -9.310802      7.452168  
1 1 1 -7  10 24 o 12.522  1.5154 1.7125  0.2622  1.8086  0.5215  1.6153  0.5273  13.009  2.0045 12.035  2.2734 0.9738407      3.030889  
1 1 1 -7  10 25 o 11.908  2.3093 0.0000  0.0000  ?       ?       1.6655  0.5303  ?       ?      11.908  2.3093 ?              ?         
1 1 1 -7  11 1  o 17.307  1.0815 3.0040  0.2613  2.9122  0.5697  3.0819  0.4828  17.062  1.6695 17.553  1.3753 -0.4912376     2.163027  
1 1 1 -7  11 2  o 31.824  2.0284 9.8884  0.8224  11.108  2.3100  9.2140  1.2771  33.302  3.4683 30.345  2.1042 2.956511       4.056712  
1 1 1 -7  11 3  o 187.049 2.0871 350.318 5.5135  351.424 10.719  349.145 11.353  187.359 2.8607 186.738 3.0398 0.6217499      4.174152  
1 1 1 -7  11 4  o 208.708 2.1785 435.503 6.4190  415.749 12.288  457.107 13.439  203.767 3.0153 213.650 3.1451 -9.882660      4.357058  
1 1 1 -7  11 5  o 89.628  1.8698 80.604  2.2389  79.478  5.5294  81.370  3.7623  89.082  3.1036 90.174  2.0862 -1.092163      3.739531  
1 1 1 -7  11 6  o 187.425 2.3130 353.028 6.0458  339.523 13.196  364.448 11.158  184.074 3.5845 190.775 2.9243 -6.701889      4.626042  
1 1 1 -7  11 7  o 161.592 2.0589 261.587 4.7047  260.104 9.4501  263.058 9.3691  161.133 2.9324 162.050 2.8908 -0.9165497     4.117715  
1 1 1 -7  11 8  o 60.230  2.0376 36.352  1.7353  37.368  3.4881  35.345  3.4532  61.069  2.8558 59.391  2.9072 1.678158       4.075223  
1 1 1 -7  11 9  o 60.860  1.9228 36.939  1.6387  34.882  2.9848  39.444  3.6335  59.000  2.5295 62.719  2.8966 -3.719318      3.845606  
1 1 1 -7  11 10 o 115.649 2.0668 133.913 3.3586  129.577 6.2442  138.961 7.2675  113.652 2.7471 117.646 3.0887 -3.994278      4.133577  
1 1 1 -7  11 11 f 144.541 2.2859 209.774 4.6597  207.648 8.9082  212.106 9.7704  143.800 3.0974 145.281 3.3626 -1.481628      4.571769  
1 1 1 -7  11 12 o 114.674 2.3585 132.079 3.8066  128.210 7.1460  136.490 8.1460  112.915 3.1643 116.432 3.4982 -3.517174      4.716988  
1 1 1 -7  11 13 o 43.155  1.2569 18.667  0.7567  18.543  1.6691  18.770  1.3842  43.016  1.9401 43.293  1.5986 -0.2771759     2.513894  
1 1 1 -7  11 14 o 18.492  1.6617 2.9735  0.3786  5.4003  1.2392  1.9058  0.5452  23.193  2.6716 13.790  1.9768 9.402837       3.323429  
1 1 1 -7  11 15 o 63.283  2.1806 40.195  1.7592  40.585  4.7726  39.968  2.7863  63.437  3.7617 63.128  2.2068 0.3093643      4.361228  
1 1 1 -7  11 16 o 12.070  1.3660 1.5055  0.2204  1.6593  0.4024  1.3194  0.4871  12.869  1.5636 11.270  2.2404 1.598948       2.732074  
1 1 1 -7  11 17 o 25.172  1.7551 6.4242  0.5515  6.1897  1.5243  6.5572  0.8642  24.770  3.0769 25.573  1.6897 -0.8028030     3.510293  
1 1 1 -7  11 18 o 35.109  1.5309 12.348  0.7395  12.852  1.7309  11.972  1.2910  35.702  2.4241 34.515  1.8702 1.186954       3.061708  
1 1 1 -7  11 19 f 29.630  1.6380 9.0970  0.6464  7.7238  1.5175  10.116  1.1259  27.564  2.7528 31.696  1.7761 -4.132471      3.276015  
1 1 1 -7  11 20 o 34.852  1.6501 12.441  0.6728  12.163  2.0481  12.577  1.0020  34.361  2.9803 35.343  1.4175 -0.9828262     3.300188  
1 1 1 -7  11 21 o 37.401  1.9952 14.900  0.9244  13.001  2.4781  16.029  1.4744  35.075  3.5326 39.726  1.8557 -4.650997      3.990327  
1 1 1 -7  11 22 o 52.097  2.7461 29.956  1.8884  30.930  4.7746  29.318  3.1238  51.724  4.6154 52.470  2.9768 -0.7454376     5.492141  
1 1 1 -7  11 23 o 21.875  1.6238 5.0150  0.4733  5.3383  1.1956  4.8031  0.7836  22.227  2.6895 21.523  1.8204 0.7043571      3.247637  
1 1 1 -7  11 24 f 7.8901  1.3527 0.7133  0.1581  0.3283  0.4017  0.9632  0.2607  6.1310  2.3439 9.6492  1.3510 -3.518214      2.705413  
1 1 1 -7  11 25 o 11.113  2.3504 0.0000  0.0000  ?       ?       1.4845  0.5063  ?       ?      11.113  2.3504 ?              ?         
1 1 1 -7  12 1  o 98.092  2.7020 96.439  3.7467  98.460  7.4342  94.385  7.5536  99.132  3.7496 97.052  3.8915 2.080154       5.404062  
1 1 1 -7  12 2  o 112.577 2.2510 126.879 3.5664  126.298 6.7392  127.531 7.5752  112.312 3.0002 112.841 3.3566 -0.5291748     4.501986  
1 1 1 -7  12 3  o 195.259 1.8199 381.463 5.0019  378.596 9.4501  384.687 10.626  194.491 2.4294 196.028 2.7104 -1.537308      3.639839  
1 1 1 -7  12 4  o 55.922  2.0256 31.307  1.6012  31.729  3.2726  30.902  3.1353  56.290  2.9069 55.554  2.8218 0.7361946      4.051291  
1 1 1 -7  12 5  o 60.467  2.3305 36.656  1.9899  34.083  3.9561  39.260  4.0038  58.327  3.3913 62.607  3.1976 -4.279530      4.661064  
1 1 1 -7  12 6  o 116.118 2.5620 135.151 4.2068  135.594 8.4966  134.715 8.3321  116.305 3.6527 115.932 3.5935 0.3732147      5.124039  
1 1 1 -7  12 7  o 159.401 2.8106 255.320 6.0863  256.636 10.485  253.497 14.507  159.989 3.2768 158.813 4.5674 1.176788       5.621297  
1 1 1 -7  12 8  o 30.208  1.4382 9.0369  0.6010  6.4256  1.0791  12.320  1.3565  25.333  2.1298 35.082  1.9334 -9.748446      2.876453  
1 1 1 -7  12 9  o 83.964  2.0251 71.018  2.3332  68.586  5.3695  72.888  4.1263  82.649  3.2484 85.279  2.4193 -2.629433      4.050289  
1 1 1 -7  12 10 o 52.144  1.8263 27.426  1.3128  28.581  2.3589  25.976  2.9605  53.408  2.2084 50.879  2.9093 2.528973       3.652543  
1 1 1 -7  12 11 o 85.798  2.5023 73.702  2.9778  70.758  5.2847  77.502  6.8215  83.903  3.1493 87.693  3.8894 -3.790123      5.004522  
1 1 1 -7  12 12 f 81.353  2.7389 67.379  3.0201  62.678  7.0685  70.886  5.2731  78.738  4.4886 83.968  3.1399 -5.230156      5.477805  
1 1 1 -7  12 13 o 39.791  1.4840 15.936  0.8224  15.208  1.7985  16.550  1.5154  38.940  2.3093 40.643  1.8643 -1.703644      2.967939  
1 1 1 -7  12 14 o 29.802  1.4657 8.7418  0.6057  10.453  1.4271  7.4797  1.0522  32.285  2.2101 27.319  1.9259 4.966024       2.931466  
1 1 1 -7  12 15 o 10.898  1.7113 1.2732  0.2377  0.9388  0.6623  1.4605  0.3709  9.7193  3.0587 12.076  1.5356 -2.356838      3.422577  
1 1 1 -7  12 16 o 115.482 2.2640 133.823 3.5124  137.907 8.6882  131.051 5.8960  116.790 3.7196 114.174 2.5820 2.615868       4.527955  
1 1 1 -7  12 17 o 89.598  2.2485 81.381  2.8044  78.939  6.1783  83.410  5.1354  88.261  3.5000 90.935  2.8237 -2.673904      4.497019  
1 1 1 -7  12 18 o 16.376  1.4191 2.6853  0.3258  2.1810  0.6066  3.2706  0.7039  14.720  2.0605 18.031  1.9518 -3.311858      2.838182  
1 1 1 -7  12 19 f 25.577  1.3877 6.6596  0.4578  6.3633  1.1944  6.8437  0.7423  25.057  2.3834 26.098  1.4222 -1.040779      2.775436  
1 1 1 -7  12 20 o 28.526  1.2016 8.2325  0.4542  8.1557  1.1408  8.2834  0.7548  28.358  2.0114 28.694  1.3152 -0.3358727     2.403225  
1 1 1 -7  12 21 o 15.217  1.6486 2.2343  0.3210  3.0185  0.9361  1.8250  0.4886  17.041  2.7467 13.393  1.8240 3.647871       3.297166  
1 1 1 -7  12 22 o 27.072  1.4789 7.6200  0.5489  7.3247  1.2592  7.8482  0.9731  26.471  2.3785 27.674  1.7581 -1.203152      2.957754  
1 1 1 -7  12 23 o 16.430  1.6076 3.0139  0.3364  2.0255  0.7211  3.8781  0.6305  13.455  2.7745 19.405  1.6246 -5.949772      3.215116  
1 1 1 -7  12 24 o 11.409  1.7701 1.5487  0.2680  1.1979  0.6815  1.7762  0.4418  9.8693  3.1021 12.949  1.7060 -3.080059      3.540238  
1 1 1 -7  12 25 o 7.4408  2.7838 0.0000  0.0000  ?       ?       0.6643  0.5580  ?       ?      7.4408  2.7838 ?              ?         
1 1 1 -7  13 1  o 84.352  1.9642 71.154  2.3350  72.958  4.9430  69.539  4.4256  85.360  2.8954 83.344  2.6550 2.015831       3.928424  
1 1 1 -7  13 2  o 165.700 1.8936 274.887 4.4329  275.195 8.6478  274.562 9.0952  165.801 2.6079 165.600 2.7461 0.2004242      3.787120  
1 1 1 -7  13 3  o 105.680 2.0954 111.464 3.1199  119.749 6.6821  104.207 5.8523  109.347 3.0555 102.014 2.8684 7.332893       4.190863  
1 1 1 -7  13 4  o 90.072  2.1273 81.264  2.6932  80.993  5.7483  81.502  5.0672  89.923  3.1962 90.222  2.8082 -0.2991486     4.254620  
1 1 1 -7  13 5  o 156.040 1.9633 243.558 4.3268  235.248 8.3348  252.529 8.9978  153.279 2.7188 158.801 2.8331 -5.521500      3.926612  
1 1 1 -7  13 6  o 242.180 2.0964 587.581 7.1761  595.168 14.682  580.328 14.037  243.701 3.0124 240.659 2.9163 3.041443       4.192768  
1 1 1 -7  13 7  o 58.621  1.7848 34.355  1.4771  36.609  3.0942  32.296  2.8264  60.456  2.5591 56.786  2.4886 3.670177       3.569595  
1 1 1 -7  13 8  o 140.600 2.1188 197.760 4.1996  187.406 7.9262  209.429 8.9324  136.709 2.8989 144.492 3.0910 -7.782806      4.237667  
1 1 1 -7  13 9  o 164.971 2.6693 273.778 6.2265  281.482 12.535  266.175 12.372  167.284 3.7467 162.657 3.8030 4.626541       5.338631  
1 1 1 -7  13 10 o 43.393  1.2200 18.862  0.7472  19.126  1.4499  18.581  1.5418  43.709  1.6585 43.078  1.7896 0.6314850      2.439955  
1 1 1 -7  13 11 o 27.548  1.5850 7.3484  0.5942  5.9875  0.9830  9.4283  1.5024  24.442  2.0109 30.654  2.4506 -6.212294      3.170013  
1 1 1 -7  13 12 o 67.158  1.5690 45.139  1.4792  44.022  2.7443  46.444  3.2088  66.271  2.0705 68.046  2.3579 -1.775047      3.137945  
1 1 1 -7  13 13 o 40.571  1.4476 16.502  0.8283  16.382  1.7258  16.612  1.5929  40.426  2.1345 40.717  1.9561 -0.2907333     2.895195  
1 1 1 -7  13 14 o 109.683 2.4801 121.962 3.6393  117.269 8.8761  125.224 6.1684  107.727 4.1197 111.640 2.7626 -3.913475      4.960253  
1 1 1 -7  13 15 o 32.352  1.2706 10.450  0.5783  11.168  1.2504  9.8328  1.0759  33.378  1.8730 31.325  1.7174 2.052794       2.541163  
1 1 1 -7  13 16 o 120.518 2.7742 147.232 4.5170  145.632 10.881  148.368 7.7232  119.711 4.5446 121.325 3.1829 -1.613541      5.548343  
1 1 1 -7  13 17 o 127.006 3.1182 165.186 5.5952  164.840 11.473  165.515 10.921  126.798 4.5243 127.214 4.2924 -0.4161606     6.236480  
1 1 1 -7  13 18 o 42.014  3.0035 18.192  1.7401  17.820  3.0677  18.680  4.0209  41.690  3.6792 42.339  4.7485 -0.6484833     6.007037  
1 1 1 -7  13 19 o 12.071  1.5347 1.4574  0.2291  1.6856  0.6501  1.3332  0.3538  12.632  2.6570 11.510  1.5369 1.122181       3.069477  
1 1 1 -7  13 20 o 32.679  1.9839 11.262  0.8135  10.008  2.1551  12.022  1.3067  30.923  3.4847 34.436  1.8973 -3.513050      3.967727  
1 1 1 -7  13 21 o 10.778  1.8274 1.2203  0.2475  1.1985  0.7521  1.2310  0.3690  10.555  3.2472 11.001  1.6772 -0.4453573     3.654780  
1 1 1 -7  13 22 o 17.388  1.1800 3.1625  0.2769  2.6737  0.6286  3.5471  0.4947  16.085  1.9541 18.691  1.3234 -2.605816      2.360055  
1 1 1 -7  13 23 o 36.631  2.4196 15.339  1.2143  16.268  2.8576  14.652  2.1116  36.916  3.8704 36.347  2.9048 0.5693741      4.839186  
1 1 1 -7  13 24 o 15.219  1.5850 2.5153  0.3292  3.0078  0.8124  2.1798  0.5534  16.259  2.4984 14.180  1.9512 2.078776       3.170072  
1 1 1 -7  13 25 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -7  14 1  o 149.691 2.0981 224.384 4.4409  223.859 8.7834  224.921 8.9825  149.516 2.9373 149.866 2.9969 -0.3502808     4.196275  
1 1 1 -7  14 2  o 165.932 2.0159 275.108 4.7039  266.490 8.7823  285.047 10.129  163.151 2.6915 168.712 3.0019 -5.561264      4.031777  
1 1 1 -7  14 3  o 87.214  1.9065 76.080  2.3400  77.391  4.9909  74.924  4.4055  87.915  2.8385 86.514  2.5461 1.401543       3.813085  
1 1 1 -7  14 4  o 78.428  1.9449 61.644  2.1325  61.017  4.6575  62.174  3.9335  78.051  2.9837 78.806  2.4957 -0.7553101     3.889809  
1 1 1 -7  14 5  o 89.436  2.0512 79.867  2.5229  82.169  5.8944  78.145  4.4108  90.536  3.2553 88.336  2.4966 2.199684       4.102458  
1 1 1 -7  14 6  o 75.130  1.6615 56.554  1.7623  55.492  3.6225  57.560  3.4317  74.439  2.4332 75.821  2.2631 -1.381874      3.322922  
1 1 1 -7  14 7  o 84.155  2.2144 69.325  2.4216  78.324  6.5808  64.086  3.8314  88.323  3.7254 79.987  2.3950 8.336143       4.428876  
1 1 1 -7  14 8  f 133.635 2.3386 179.712 4.3952  185.789 8.3936  173.031 9.2264  136.049 3.0848 131.221 3.5156 4.827927       4.677105  
1 1 1 -7  14 9  o 80.361  1.5899 64.120  1.7168  67.937  4.2848  61.568  2.8645  82.310  2.6028 78.412  1.8266 3.898598       3.179819  
1 1 1 -7  14 10 o 29.432  1.2491 8.5689  0.5134  6.8406  0.9243  10.728  1.1550  26.134  1.7684 32.729  1.7645 -6.594873      2.498159  
1 1 1 -7  14 11 o 11.195  1.6323 1.3013  0.2498  1.1569  0.4815  1.4570  0.5190  10.532  2.3469 11.858  2.2692 -1.326832      3.264537  
1 1 1 -7  14 12 o 42.404  1.2004 18.000  0.7195  18.518  1.4773  17.509  1.4025  42.997  1.7179 41.811  1.6773 1.186050       2.400891  
1 1 1 -7  14 13 o 66.719  1.8668 44.795  1.7432  43.274  3.7552  46.113  3.2535  65.637  2.8606 67.800  2.3993 -2.163498      3.733608  
1 1 1 -7  14 14 o 120.776 2.9183 147.417 4.9329  146.765 10.739  147.972 9.1243  120.426 4.4586 121.126 3.7665 -0.7001953     5.836564  
1 1 1 -7  14 15 o 9.3813  1.6618 0.9140  0.2293  0.5334  0.4520  1.3057  0.4653  7.5401  2.5347 11.223  2.1499 -3.682371      3.323659  
1 1 1 -7  14 16 o 98.305  3.0088 98.056  4.1824  99.212  8.4691  96.928  8.2629  98.868  4.2831 97.742  4.2269 1.125893       6.017593  
1 1 1 -7  14 17 o 74.399  1.8966 56.071  1.9687  57.916  3.6410  53.900  4.2864  75.806  2.4015 72.991  2.9362 2.814972       3.793222  
1 1 1 -7  14 18 o 89.906  3.6042 84.450  3.9560  87.394  11.457  82.897  6.0424  89.801  6.3791 90.010  3.3565 -0.2093353     7.208302  
1 1 1 -7  14 19 o 52.966  2.0488 28.522  1.4914  30.693  3.5309  26.935  2.5820  54.530  3.2376 51.403  2.5115 3.126621       4.097542  
1 1 1 -7  14 20 o 7.5034  1.7887 0.5157  0.1992  0.6737  0.6101  0.4391  0.2957  8.4364  2.9395 6.5704  2.0391 1.865976       3.577498  
1 1 1 -7  14 21 o 42.393  5.5996 23.649  2.0163  27.859  8.7104  22.381  2.6235  38.689  10.832 46.097  2.8457 -7.407585      11.19919  
1 1 1 -7  14 22 o 42.912  2.3060 20.136  1.3679  21.150  3.1460  19.356  2.4202  43.408  3.6238 42.415  2.8530 0.9926682      4.612081  
1 1 1 -7  14 23 o 13.477  1.4462 1.9703  0.2636  1.5504  0.5262  2.3918  0.5281  11.829  2.3063 15.126  1.7456 -3.297251      2.892467  
1 1 1 -7  14 24 o 6.7754  1.6383 0.4878  0.1858  0.3705  0.5087  0.5553  0.2926  6.5379  2.6013 7.0128  1.9924 -0.4748535     3.276612  
1 1 1 -7  14 25 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -7  15 1  o 69.814  1.6371 48.737  1.5684  49.128  3.6627  48.444  2.7430  70.050  2.6143 69.578  1.9712 0.4721375      3.274177  
1 1 1 -7  15 2  o 115.765 2.3817 134.233 3.8882  135.628 8.1559  132.962 7.4307  116.330 3.5055 115.201 3.2251 1.129196       4.763370  
1 1 1 -7  15 3  o 28.732  0.9919 8.2554  0.4013  8.3178  0.8506  8.1997  0.7596  28.834  1.4749 28.630  1.3266 0.2041512      1.983721  
1 1 1 -7  15 4  o 99.224  1.8152 98.218  2.4888  95.519  4.3904  101.750 5.7464  97.675  2.2475 100.773 2.8511 -3.098549      3.630433  
1 1 1 -7  15 5  o 102.948 1.8126 106.159 2.6386  103.856 5.2622  108.476 5.2924  101.826 2.5839 104.070 2.5427 -2.243126      3.625187  
1 1 1 -7  15 6  o 76.409  2.1222 58.372  2.2410  57.277  3.9648  59.796  5.1542  75.609  2.6219 77.209  3.3378 -1.599312      4.244476  
1 1 1 -7  15 7  o 126.339 2.3605 159.768 4.1535  155.409 7.4836  165.205 9.3340  124.457 3.0065 128.221 3.6398 -3.763741      4.720941  
1 1 1 -7  15 8  o 119.562 1.8544 143.435 3.1259  141.718 6.5203  145.016 6.0044  118.858 2.7429 120.266 2.4963 -1.407440      3.708764  
1 1 1 -7  15 9  o 11.638  1.5289 1.3129  0.2378  1.9272  0.6117  0.9223  0.3889  13.868  2.2054 9.4078  2.1182 4.460340       3.057863  
1 1 1 -7  15 10 o 47.214  1.3989 22.294  0.9311  21.344  1.7609  23.360  1.9760  46.153  1.9076 48.276  2.0466 -2.122757      2.797799  
1 1 1 -7  15 11 o 67.666  1.6600 45.911  1.5847  46.251  3.3098  45.599  3.0404  67.898  2.4373 67.433  2.2544 0.4643936      3.320041  
1 1 1 -7  15 12 o 19.221  1.2922 3.6570  0.3376  3.9743  0.8264  3.4377  0.5709  19.912  2.0751 18.529  1.5404 1.383268       2.584360  
1 1 1 -7  15 13 o 43.052  1.3529 18.600  0.8222  17.368  1.6500  19.823  1.6386  41.625  1.9820 44.478  1.8421 -2.852699      2.705847  
1 1 1 -7  15 14 o 57.724  1.6275 33.379  1.3246  34.560  2.8009  32.319  2.5131  58.684  2.3864 56.764  2.2136 1.920494       3.254994  
1 1 1 -7  15 15 o 92.256  2.1654 85.140  2.7653  90.821  6.4013  80.820  4.8684  94.874  3.3736 89.639  2.7155 5.234764       4.330750  
1 1 1 -7  15 16 o 123.263 2.7757 156.020 4.5671  144.947 11.039  163.833 7.7899  119.122 4.6337 127.404 3.0572 -8.281517      5.551329  
1 1 1 -7  15 17 o 45.586  1.4184 20.906  0.9136  20.624  1.8625  21.177  1.7932  45.277  2.0568 45.894  1.9536 -0.6165886     2.836707  
1 1 1 -7  15 18 o 11.342  1.2431 1.2846  0.1948  1.2131  0.3409  1.3799  0.4545  10.985  1.5519 11.699  1.9423 -0.7136860     2.486143  
1 1 1 -7  15 19 o 12.013  1.6659 1.4089  0.2555  2.1775  0.7121  0.9789  0.3984  14.391  2.5664 9.6356  2.1247 4.755568       3.331724  
1 1 1 -7  15 20 o 27.417  1.5414 7.5477  0.5566  8.3043  1.4601  7.0816  0.8994  28.395  2.5710 26.438  1.7010 1.956285       3.082807  
1 1 1 -7  15 21 o 34.490  1.7089 12.294  0.8103  12.982  1.9042  11.785  1.4104  35.154  2.7083 33.827  2.0848 1.327473       3.417773  
1 1 1 -7  15 22 o 33.778  1.9359 12.232  0.9193  13.548  2.0050  11.119  1.6979  35.356  2.8354 32.199  2.6365 3.157055       3.871799  
1 1 1 -7  15 23 o 20.341  1.8924 4.6128  0.5242  4.6346  1.2315  4.5967  0.9127  20.046  3.0716 20.636  2.2114 -0.5893192     3.784818  
1 1 1 -7  15 24 f 8.7657  1.7395 0.8866  0.2087  1.0677  0.5807  0.7850  0.3258  9.2353  2.8558 8.2962  1.9867 0.9390764      3.478912  
1 1 1 -7  16 1  o 198.207 1.8482 393.513 5.1802  390.967 10.414  396.032 10.308  197.567 2.6355 198.847 2.5919 -1.280746      3.696426  
1 1 1 -7  16 2  o 75.467  1.4644 57.084  1.5586  55.106  3.2117  58.949  3.0281  74.191  2.1645 76.742  1.9729 -2.551125      2.928710  
1 1 1 -7  16 3  o 54.503  1.5425 29.469  1.1090  31.009  2.8693  28.500  1.8077  55.640  2.5785 53.366  1.6936 2.273746       3.084949  
1 1 1 -7  16 4  o 78.476  1.9864 61.462  2.1629  63.847  4.9329  59.600  3.8518  79.810  3.0904 77.141  2.4966 2.668770       3.972882  
1 1 1 -7  16 5  o 76.585  1.6826 58.966  1.8012  56.118  3.8799  61.434  3.3619  74.841  2.5921 78.329  2.1460 -3.487907      3.365171  
1 1 1 -7  16 6  f 90.615  1.6359 82.083  2.0908  86.753  4.4252  77.901  3.9634  93.047  2.3779 88.182  2.2473 4.865105       3.271803  
1 1 1 -7  16 7  o 70.689  1.6465 49.431  1.4407  52.307  4.1619  47.908  2.2034  72.198  2.8823 69.179  1.5925 3.019234       3.292952  
1 1 1 -7  16 8  o 110.999 2.0013 124.023 3.1201  116.582 6.5319  130.828 5.9735  107.774 3.0304 114.223 2.6148 -6.448570      4.002573  
1 1 1 -7  16 9  o 8.5559  1.5538 0.7642  0.1895  0.8554  0.3559  0.6604  0.4054  9.0599  2.0168 8.0519  2.3642 1.007925       3.107577  
1 1 1 -7  16 10 o 128.315 2.1966 163.139 3.5803  174.617 9.9544  156.692 5.5913  131.625 3.7813 125.005 2.2364 6.620705       4.393185  
1 1 1 -7  16 11 o 86.813  1.5963 74.563  1.8235  80.288  4.7728  71.024  2.9509  89.424  2.6686 84.203  1.7523 5.221573       3.192502  
1 1 1 -7  16 12 o 61.287  1.7253 37.904  1.4817  34.066  3.0751  41.474  2.8596  58.258  2.6392 64.316  2.2231 -6.057442      3.450688  
1 1 1 -7  16 13 o 104.257 1.9360 109.226 2.8412  109.691 5.3912  108.706 6.0070  104.520 2.5791 103.995 2.8881 0.5243149      3.872036  
1 1 1 -7  16 14 o 91.955  2.1318 85.379  2.7491  89.267  5.2063  81.029  5.8249  94.228  2.7626 89.683  3.2475 4.545174       4.263628  
1 1 1 -7  16 15 o 31.981  1.1949 10.338  0.5330  9.1415  1.1211  11.423  1.0162  30.194  1.8565 33.768  1.5046 -3.573755      2.389706  
1 1 1 -7  16 16 o 51.840  1.2629 26.997  0.9111  26.771  2.0259  27.182  1.6558  51.622  1.9622 52.058  1.5903 -0.4355965     2.525790  
1 1 1 -7  16 17 f 23.697  1.3956 5.7436  0.4565  4.7330  0.9643  6.6520  0.8669  21.665  2.2254 25.730  1.6845 -4.065023      2.791101  
1 1 1 -7  16 18 o 27.660  1.2548 7.6898  0.4872  6.3180  0.9184  9.2393  1.0374  25.033  1.8345 30.288  1.7126 -5.254877      2.509657  
1 1 1 -7  16 19 o 19.102  1.7083 3.6898  0.4309  3.8841  1.1097  3.5664  0.7044  19.433  2.8552 18.770  1.8764 0.6635780      3.416582  
1 1 1 -7  16 20 o 29.377  1.4704 8.7881  0.6052  9.1843  1.3301  8.4573  1.1105  29.938  2.2214 28.815  1.9270 1.123302       2.940706  
1 1 1 -7  16 21 o 9.5749  1.4848 0.9582  0.1828  1.0769  0.4908  0.8877  0.2914  9.9560  2.4728 9.1938  1.6441 0.7621908      2.969500  
1 1 1 -7  16 22 o 10.792  1.6636 1.2857  0.2448  1.1776  0.5375  1.3761  0.4495  10.275  2.6096 11.309  2.0640 -1.033724      3.327232  
1 1 1 -7  16 23 o 21.532  1.8683 5.2460  0.5644  5.2469  1.2097  5.2453  1.0580  21.346  2.8337 21.719  2.4356 -0.3735332     3.736567  
1 1 1 -7  16 24 o 5.7384  1.4861 0.3274  0.1454  0.4061  0.4073  0.2836  0.2262  6.2729  2.3712 5.2039  1.7920 1.068992       2.972221  
1 1 1 -7  17 1  o 116.770 1.3721 136.421 2.1461  136.779 5.3007  136.177 3.6061  116.879 2.2676 116.660 1.5456 0.2182770      2.744234  
1 1 1 -7  17 2  o 111.504 1.6060 124.500 2.5321  123.688 5.1056  125.299 5.0236  111.142 2.2969 111.866 2.2453 -0.7245178     3.212055  
1 1 1 -7  17 3  o 65.001  1.9050 41.914  1.5595  43.859  4.3689  40.835  2.4252  66.130  3.3033 63.871  1.8985 2.258690       3.809975  
1 1 1 -7  17 4  o 90.509  1.8386 81.742  2.3109  85.210  5.2608  79.024  4.1211  92.195  2.8531 88.823  2.3198 3.372520       3.677169  
1 1 1 -7  17 5  o 61.994  1.6942 38.364  1.4511  39.712  3.3511  37.334  2.5595  62.936  2.6623 61.052  2.0961 1.883560       3.388436  
1 1 1 -7  17 6  o 39.680  1.4183 15.767  0.7956  15.092  1.5630  16.467  1.6203  38.815  2.0134 40.545  1.9982 -1.730244      2.836653  
1 1 1 -7  17 7  o 144.271 2.2109 209.066 4.5074  203.336 9.1164  214.670 8.9153  142.301 3.2032 146.242 3.0482 -3.940582      4.421753  
1 1 1 -7  17 8  o 59.854  1.5195 36.085  1.2635  37.690  2.3159  34.158  2.7802  61.341  1.8877 58.367  2.3817 2.973473       3.039064  
1 1 1 -7  17 9  o 87.534  1.4141 76.219  1.4692  78.508  4.4769  75.102  2.1868  88.446  2.5309 86.623  1.2622 1.823250       2.828190  
1 1 1 -7  17 10 o 6.1150  1.5903 0.2144  0.1938  -0.2313 0.5400  0.4639  0.3023  5.4449  2.4293 6.7851  2.0530 -1.340220      3.180563  
1 1 1 -7  17 11 o 48.946  1.2655 23.889  0.8714  22.135  1.6176  25.938  1.8891  47.010  1.7204 50.881  1.8563 -3.870911      2.530986  
1 1 1 -7  17 12 o 70.728  1.4816 50.160  1.4735  50.252  2.7776  50.056  3.1384  70.809  1.9613 70.647  2.2212 0.1612701      2.963153  
1 1 1 -7  17 13 o 169.035 2.7403 284.730 5.7506  300.778 16.505  276.150 8.8254  172.245 4.7912 165.825 2.6611 6.420380       5.480603  
1 1 1 -7  17 14 o 53.592  1.3360 28.901  1.0042  30.329  1.9045  27.309  2.1242  55.009  1.7311 52.176  2.0356 2.833237       2.672094  
1 1 1 -7  17 15 o 84.695  1.9426 72.268  2.3217  78.440  4.6789  66.189  4.6085  88.307  2.6492 81.083  2.8419 7.223991       3.885189  
1 1 1 -7  17 16 o 86.374  1.7966 75.314  2.1618  75.864  3.9424  74.647  4.7864  86.798  2.2710 85.949  2.7844 0.8482361      3.593127  
1 1 1 -7  17 17 o 34.087  1.4589 11.687  0.6936  12.057  1.5489  11.387  1.2561  34.548  2.2417 33.626  1.8678 0.9223976      2.917853  
1 1 1 -7  17 18 o 8.2098  1.7164 0.6942  0.2159  0.5602  0.4537  0.8159  0.4118  7.6155  2.5394 8.8042  2.3099 -1.188654      3.432800  
1 1 1 -7  17 19 o 36.140  1.4976 13.299  0.7649  14.051  1.5510  12.568  1.5091  37.156  2.0872 35.123  2.1483 2.033195       2.995244  
1 1 1 -7  17 20 o 43.627  1.9447 19.852  1.1552  20.379  2.7556  19.471  1.9890  43.826  3.1438 43.428  2.2900 0.3981705      3.889438  
1 1 1 -7  17 21 o 32.490  1.8807 11.113  0.8489  12.062  1.9452  10.379  1.5062  33.533  2.9005 31.447  2.3949 2.086790       3.761411  
1 1 1 -7  17 22 o 23.277  2.0102 5.9812  0.6422  5.6343  1.4469  6.2582  1.1548  22.360  3.2355 24.195  2.3866 -1.835062      4.020486  
1 1 1 -7  17 23 o 6.7208  1.7285 0.4360  0.1984  0.6778  0.5348  0.2933  0.3154  7.7997  2.7487 5.6419  2.0966 2.157768       3.457064  
1 1 1 -7  17 24 o 8.4525  2.6006 0.0000  0.0000  ?       ?       0.9044  0.4824  ?       ?      8.4525  2.6006 ?              ?         
1 1 1 -7  18 1  o 60.707  1.7509 36.487  1.4372  39.458  3.5579  34.472  2.4113  62.739  2.8355 58.675  2.0548 4.063358       3.501751  
1 1 1 -7  18 2  o 86.897  4.1730 79.637  3.1486  82.493  4.1215  70.393  13.339  90.750  2.2708 83.044  8.0312 7.706093       8.346017  
1 1 1 -7  18 3  o 182.129 1.9146 332.590 4.9310  328.117 9.8795  337.048 9.8447  180.902 2.7306 183.356 2.6846 -2.453690      3.829266  
1 1 1 -7  18 4  o 55.097  1.7408 30.353  1.3515  31.981  2.8828  28.916  2.5442  56.479  2.5520 53.714  2.3683 2.765255       3.481641  
1 1 1 -7  18 5  o 77.796  1.1194 60.433  1.2242  58.239  2.2780  62.981  2.6462  76.279  1.4932 79.314  1.6682 -3.035843      2.238887  
1 1 1 -7  18 6  o 68.987  1.5349 47.616  1.4586  48.185  3.3740  47.183  2.5693  69.332  2.4332 68.641  1.8716 0.6910934      3.069746  
1 1 1 -7  18 7  o 86.984  1.8928 76.084  2.3089  78.461  4.3451  73.389  4.9268  88.459  2.4560 85.509  2.8809 2.950081       3.785679  
1 1 1 -7  18 8  o 147.491 2.2412 216.812 4.4824  230.479 10.963  207.360 7.5829  151.261 3.6239 143.721 2.6381 7.540543       4.482374  
1 1 1 -7  18 9  o 106.771 2.6003 113.291 3.5182  120.700 9.8027  109.143 5.4877  109.266 4.4857 104.275 2.6313 4.991112       5.200514  
1 1 1 -7  18 10 o 12.650  1.2678 1.6041  0.2265  1.4854  0.4479  1.7255  0.4581  12.176  1.8394 13.125  1.7453 -0.9485521     2.535659  
1 1 1 -7  18 11 f 36.412  1.4125 13.288  0.7272  13.130  1.4641  13.444  1.4450  36.196  2.0225 36.629  1.9725 -0.4326248     2.825100  
1 1 1 -7  18 12 o 28.537  1.2668 8.1708  0.5038  8.0469  1.1122  8.2734  0.9210  28.333  1.9627 28.741  1.6022 -0.4074287     2.533642  
1 1 1 -7  18 13 o 27.361  1.3093 7.5349  0.4989  7.1815  1.0910  7.8327  0.9192  26.760  2.0384 27.961  1.6437 -1.200768      2.618544  
1 1 1 -7  18 14 o 96.143  1.7729 92.131  2.2685  96.761  5.7604  89.123  3.7421  98.029  2.9381 94.256  1.9851 3.772362       3.545867  
1 1 1 -7  18 15 o 30.219  1.2124 9.1859  0.5131  8.8322  1.1005  9.4948  0.9612  29.664  1.8549 30.773  1.5618 -1.109013      2.424859  
1 1 1 -7  18 16 o 45.278  1.3327 20.604  0.8529  20.746  1.7428  20.467  1.6702  45.427  1.9182 45.129  1.8505 0.2976227      2.665324  
1 1 1 -7  18 17 o 69.567  2.8878 50.188  2.8364  46.609  5.6365  53.814  5.7098  66.994  4.2067 72.140  3.9574 -5.145859      5.775595  
1 1 1 -7  18 18 o 65.566  3.2523 45.390  2.7294  48.496  7.4066  43.578  4.3223  66.300  5.5856 64.832  3.3334 1.468071       6.504691  
1 1 1 -7  18 19 o 23.428  1.3086 5.5287  0.4300  6.3208  0.9551  4.8802  0.7820  24.928  1.9158 21.929  1.7831 2.999239       2.617155  
1 1 1 -7  18 20 o 7.8293  1.7556 0.5254  0.1659  1.0186  0.6572  0.3589  0.2219  9.7680  3.0416 5.8906  1.7541 3.877393       3.511126  
1 1 1 -7  18 21 o 8.8840  1.7362 0.7565  0.1979  1.3481  0.6288  0.4847  0.2889  10.995  2.8402 6.7729  1.9978 4.222188       3.472490  
1 1 1 -7  18 22 o 21.987  2.7871 6.2265  0.7360  4.8306  1.9178  7.0959  1.1944  18.347  5.0638 25.627  2.3303 -7.280571      5.574252  
1 1 1 -7  18 23 f 6.8175  1.7319 0.4767  0.2057  0.3845  0.5742  0.5282  0.3206  6.7792  2.7376 6.8558  2.1223 -0.7657146E-01 3.463848  
1 1 1 -7  18 24 o 12.461  4.5374 0.0000  0.0000  ?       ?       3.2616  1.4678  ?       ?      12.461  4.5374 ?              ?         
1 1 1 -7  19 1  o 43.640  1.2300 19.082  0.7583  18.053  1.5179  20.110  1.5151  42.462  1.7874 44.818  1.6903 -2.356071      2.460058  
1 1 1 -7  19 2  o 49.003  1.7285 24.064  1.1975  23.581  2.3484  24.567  2.4433  48.502  2.4209 49.503  2.4679 -1.001137      3.457069  
1 1 1 -7  19 3  o 126.557 1.7989 160.826 3.2108  154.563 6.6031  166.754 6.2498  124.140 2.6596 128.975 2.4229 -4.835243      3.597731  
1 1 1 -7  19 4  f 58.023  1.4882 33.338  1.1922  30.760  2.0714  36.834  2.8088  55.422  1.8687 60.624  2.3165 -5.202106      2.976327  
1 1 1 -7  19 5  f 134.500 1.8943 181.413 3.6027  182.638 7.2860  180.215 7.1267  134.946 2.6996 134.054 2.6581 0.8921356      3.788601  
1 1 1 -7  19 6  o 68.168  1.4232 46.298  1.3263  48.265  3.1616  44.877  2.2848  69.391  2.2781 66.946  1.7065 2.444977       2.846353  
1 1 1 -7  19 7  o 48.053  1.1566 22.076  0.6769  26.598  2.0827  19.898  1.0029  51.515  2.0214 44.592  1.1246 6.922668       2.313190  
1 1 1 -7  19 8  o 72.719  1.5880 53.040  1.6161  52.871  3.5222  53.183  2.9865  72.596  2.4259 72.843  2.0500 -0.2473450     3.176037  
1 1 1 -7  19 9  o 94.346  1.6003 87.218  1.8454  96.018  5.4999  82.775  2.7772  97.771  2.8126 90.921  1.5273 6.850281       3.200556  
1 1 1 -7  19 10 o 91.330  1.8493 83.181  1.9269  85.163  6.1848  82.284  2.7989  92.007  3.3610 90.653  1.5437 1.353943       3.698597  
1 1 1 -7  19 11 o 79.384  1.7312 62.533  1.7673  66.121  4.7960  60.440  2.7987  81.101  2.9568 77.667  1.8017 3.434090       3.462466  
1 1 1 -7  19 12 o 44.262  1.2845 19.647  0.8027  21.142  1.6177  18.175  1.5934  45.937  1.7608 42.587  1.8708 3.350082       2.569065  
1 1 1 -7  19 13 o 83.454  2.1300 69.808  2.4516  72.558  5.6962  67.730  4.3040  84.822  3.3577 82.086  2.6216 2.735474       4.259962  
1 1 1 -7  19 14 o 58.366  1.4566 34.177  1.1996  34.299  2.4984  34.064  2.3076  58.459  2.1369 58.273  1.9799 0.1857452      2.913139  
1 1 1 -7  19 15 o 62.908  1.5446 39.822  1.3738  39.077  2.7589  40.562  2.7363  62.316  2.2137 63.499  2.1546 -1.183727      3.089133  
1 1 1 -7  19 16 o 31.474  1.2754 9.9527  0.5663  10.276  1.1914  9.6602  1.0792  31.954  1.8642 30.995  1.7410 0.9591961      2.550758  
1 1 1 -7  19 17 o 42.371  1.6865 18.215  1.0075  18.072  2.1035  18.346  1.9335  42.184  2.4932 42.558  2.2716 -0.3736954     3.372900  
1 1 1 -7  19 18 o 21.628  1.7364 4.7688  0.4686  4.8009  1.3107  4.7509  0.7294  21.566  3.0387 21.690  1.6814 -0.1237240     3.472852  
1 1 1 -7  19 19 o 12.960  1.9336 1.8937  0.3043  1.3328  0.8820  2.1890  0.4645  11.212  3.5302 14.708  1.5790 -3.495795      3.867239  
1 1 1 -7  19 20 o 13.539  1.8504 2.0070  0.3086  1.7690  0.8391  2.1454  0.4881  12.580  3.2957 14.498  1.6833 -1.918541      3.700719  
1 1 1 -7  19 21 o 10.730  1.5931 1.2699  0.2263  1.0524  0.5552  1.4196  0.3821  9.7133  2.7397 11.747  1.6265 -2.033331      3.186169  
1 1 1 -7  19 22 o 13.683  1.6738 2.1410  0.3014  1.5569  0.6514  2.6439  0.5609  11.516  2.8419 15.850  1.7693 -4.334695      3.347678  
1 1 1 -7  19 23 o 11.368  1.9702 1.6233  0.3177  1.3044  0.7943  1.8359  0.5295  9.8747  3.3600 12.861  2.0585 -2.985919      3.940436  
1 1 1 -7  20 1  o 99.619  1.4706 98.763  1.8768  96.879  2.9732  101.987 5.0897  98.381  1.5111 100.857 2.5232 -2.475677      2.941106  
1 1 1 -7  20 2  o 42.194  1.1840 17.917  0.7009  16.194  1.4497  19.531  1.3568  40.215  1.8024 44.172  1.5359 -3.957317      2.368038  
1 1 1 -7  20 3  o 49.664  1.3101 24.592  0.8786  25.316  2.1497  24.091  1.4859  50.269  2.1382 49.060  1.5144 1.209133       2.620151  
1 1 1 -7  20 4  o 184.306 1.7839 340.542 4.6463  342.674 9.5176  338.509 9.0782  184.859 2.5743 183.753 2.4702 1.106598       3.567756  
1 1 1 -7  20 5  o 38.719  1.1259 14.997  0.6113  15.193  1.3278  14.829  1.1328  38.951  1.7044 38.488  1.4717 0.4633446      2.251851  
1 1 1 -7  20 6  o 62.383  1.5170 38.531  1.2982  42.446  3.1149  35.733  2.2258  65.047  2.3943 59.720  1.8636 5.327053       3.034080  
1 1 1 -7  20 7  o 67.079  1.3206 44.869  1.2471  49.451  2.6922  40.916  2.3234  70.251  1.9162 63.907  1.8178 6.343204       2.641195  
1 1 1 -7  20 8  o 83.978  1.7649 70.887  2.0786  72.445  3.8999  69.110  4.4509  84.989  2.2944 82.966  2.6823 2.023895       3.529739  
1 1 1 -7  20 9  o 144.913 1.6309 210.931 3.2691  207.894 7.4037  213.333 5.8538  143.926 2.5720 145.899 2.0061 -1.973175      3.261889  
1 1 1 -7  20 10 o 51.218  1.2119 26.210  0.8680  27.033  1.9187  25.530  1.5850  51.943  1.8469 50.492  1.5696 1.450939       2.423799  
1 1 1 -7  20 11 o 28.640  1.2388 8.2044  0.4968  8.3834  1.0891  8.0543  0.9133  28.923  1.8828 28.358  1.6104 0.5650330      2.477535  
1 1 1 -7  20 12 o 33.754  1.1289 11.589  0.5254  9.8331  1.1311  13.112  0.9810  31.322  1.8055 36.187  1.3555 -4.864746      2.257729  
1 1 1 -7  20 13 o 56.128  1.4726 31.607  1.1678  33.814  2.3822  29.486  2.2906  58.052  2.0518 54.204  2.1129 3.848072       2.945227  
1 1 1 -7  20 14 o 44.714  1.2903 20.113  0.8102  20.886  1.5383  19.254  1.7116  45.634  1.6855 43.793  1.9542 1.841309       2.580644  
1 1 1 -7  20 15 o 81.626  2.2904 67.525  2.6134  68.565  5.7544  66.660  4.7879  82.100  3.5045 81.152  2.9500 0.9482651      4.580830  
1 1 1 -7  20 16 o 46.867  1.5574 22.185  1.0320  21.469  2.0406  22.918  2.0880  46.099  2.2132 47.634  2.1917 -1.535263      3.114821  
1 1 1 -7  20 17 o 51.902  1.9283 27.504  1.4126  26.309  2.6989  28.818  2.9640  50.748  2.6591 53.056  2.7933 -2.307201      3.856585  
1 1 1 -7  20 18 o 42.337  1.7709 18.336  1.0433  19.025  2.3511  17.787  1.8756  42.942  2.7375 41.731  2.2473 1.211212       3.541787  
1 1 1 -7  20 19 o 26.440  2.2044 7.6597  0.7344  6.3346  1.8665  8.5192  1.2108  24.081  3.8755 28.799  2.1021 -4.717936      4.408870  
1 1 1 -7  20 20 o 29.695  2.2264 9.7870  0.8817  7.9334  1.9934  11.257  1.5811  26.635  3.7419 32.756  2.4134 -6.120407      4.452734  
1 1 1 -7  20 21 o 7.1897  1.6360 0.4920  0.2081  0.0435  0.5587  0.7581  0.3316  6.0225  2.5844 8.3569  2.0066 -2.334349      3.271903  
1 1 1 -7  20 22 o 11.087  2.0424 1.4712  0.3052  1.4422  0.8512  1.4874  0.4758  10.633  3.4783 11.541  2.1416 -0.9078550     4.084726  
1 1 1 -7  20 23 o 7.4453  1.7243 0.6574  0.2051  0.6070  0.5433  0.6879  0.3296  7.2505  2.7392 7.6401  2.0952 -0.3895369     3.448635  
1 1 1 -7  21 1  o 19.422  1.1641 3.7209  0.3100  2.4737  0.5468  5.3534  0.7157  15.718  1.7394 23.125  1.5475 -7.407665      2.328185  
1 1 1 -7  21 2  o 93.896  1.5367 88.046  1.9138  89.844  4.8511  86.874  3.1606  94.646  2.5628 93.146  1.6966 1.500366       3.073483  
1 1 1 -7  21 3  o 72.820  1.1276 52.806  0.9861  53.980  2.9486  52.216  1.4815  73.398  2.0087 72.242  1.0254 1.155762       2.255245  
1 1 1 -7  21 4  o 34.564  1.1115 12.007  0.5397  11.184  1.1242  12.768  1.0380  33.417  1.6821 35.711  1.4533 -2.294239      2.223001  
1 1 1 -7  21 5  o 101.821 1.5501 101.828 2.0902  114.297 5.4684  94.113  3.3836  106.713 2.5622 96.929  1.7454 9.784157       3.100197  
1 1 1 -7  21 6  o 117.670 1.7813 138.413 2.9093  143.655 6.6253  134.309 5.1871  119.606 2.7696 115.733 2.2410 3.873077       3.562678  
1 1 1 -7  21 7  o 91.864  1.4760 84.735  1.7641  83.996  4.5946  85.195  2.8636  91.488  2.5110 92.239  1.5523 -0.7502823     2.952059  
1 1 1 -7  21 8  o 64.818  1.5927 42.239  1.4300  41.205  3.2127  43.068  2.5770  64.080  2.5068 65.557  1.9655 -1.476494      3.185441  
1 1 1 -7  21 9  o 55.089  1.4058 30.325  1.0873  31.662  2.3677  29.190  2.0105  56.201  2.1064 53.977  1.8624 2.224663       2.811654  
1 1 1 -7  21 10 o 35.407  1.2721 12.542  0.6331  12.873  1.3633  12.254  1.1821  35.839  1.9019 34.975  1.6899 0.8639793      2.544186  
1 1 1 -7  21 11 o 16.316  1.3893 2.6694  0.3066  2.6629  0.7396  2.6740  0.5237  16.292  2.2699 16.339  1.6025 -0.4727173E-01 2.778625  
1 1 1 -7  21 12 o 115.338 2.5534 135.292 3.9130  129.660 9.6653  139.124 6.5749  113.077 4.2738 117.598 2.7955 -4.520721      5.106847  
1 1 1 -7  21 13 o 99.665  2.4994 100.416 3.4876  99.299  7.5625  101.373 6.4727  99.067  3.8168 100.263 3.2279 -1.195518      4.998754  
1 1 1 -7  21 14 o 107.413 2.6853 117.868 3.9680  114.578 9.0730  120.426 7.0522  105.811 4.2874 109.016 3.2345 -3.204506      5.370611  
1 1 1 -7  21 15 o 55.250  2.1100 30.920  1.6295  31.868  3.6056  30.137  2.9731  55.952  3.2221 54.548  2.7252 1.403362       4.219994  
1 1 1 -7  21 16 o 77.803  3.0351 63.162  3.3380  62.023  6.7381  64.281  6.6151  77.047  4.3727 78.560  4.2102 -1.512970      6.070158  
1 1 1 -7  21 17 o 14.572  1.1424 2.1592  0.2273  2.0280  0.5244  2.2596  0.4010  14.158  1.8521 14.986  1.3380 -0.8280602     2.284853  
1 1 1 -7  21 18 o 19.750  1.3895 3.9501  0.3863  4.3463  0.8353  3.6092  0.7185  20.656  2.0219 18.843  1.9067 1.813881       2.779070  
1 1 1 -7  21 19 o 21.877  1.8747 5.1558  0.4954  4.5117  1.3764  5.5180  0.7739  20.478  3.3606 23.275  1.6625 -2.797178      3.749377  
1 1 1 -7  21 20 o 17.068  1.5127 3.0506  0.3078  2.9938  0.9081  3.0797  0.4656  16.733  2.7135 17.403  1.3376 -0.6704216     3.025312  
1 1 1 -7  21 21 o 16.007  1.4555 2.5806  0.2969  3.3148  0.8583  2.1923  0.4540  17.461  2.4578 14.553  1.5597 2.907669       2.910952  
1 1 1 -7  21 22 o 21.173  2.0732 5.3558  0.6197  5.2067  1.2606  5.5000  1.2191  20.758  3.0364 21.587  2.8235 -0.8299599     4.146335  
1 1 1 -7  21 23 o 6.2247  1.5148 0.4050  0.1771  0.1104  0.4379  0.6050  0.2973  5.2774  2.2767 7.1720  1.9989 -1.894577      3.029672  
1 1 1 -7  22 1  o 88.009  4.3156 83.305  3.9266  69.421  13.270  89.140  5.5768  81.834  8.1076 94.184  2.9606 -12.35018      8.631274  
1 1 1 -7  22 2  o 114.030 2.9763 131.427 4.7929  126.977 9.7469  135.732 9.4301  112.092 4.3477 115.968 4.0658 -3.876190      5.952631  
1 1 1 -7  22 3  o 48.166  1.6016 22.136  0.6846  25.446  3.0761  21.189  0.8805  50.312  3.0570 46.019  0.9567 4.293011       3.203155  
1 1 1 -7  22 4  f 33.574  1.1147 11.334  0.5250  12.032  1.0018  10.566  1.1029  34.667  1.4449 32.480  1.6978 2.186745       2.229429  
1 1 1 -7  22 5  o 132.227 1.7090 174.848 3.0839  178.963 7.3412  171.868 5.3179  133.502 2.7495 130.951 2.0305 2.550858       3.417957  
1 1 1 -7  22 6  o 114.734 1.8432 125.868 1.6977  143.242 8.4878  121.524 2.1221  119.259 3.5586 110.209 0.9628 9.050293       3.686489  
1 1 1 -7  22 7  o 41.426  1.1618 17.154  0.6794  18.229  1.4258  16.175  1.2977  42.663  1.6710 40.189  1.6144 2.473621       2.323509  
1 1 1 -7  22 8  o 87.391  1.3559 77.073  1.5866  73.594  3.8566  79.505  2.6955  85.671  2.2508 89.111  1.5124 -3.440506      2.711775  
1 1 1 -7  22 9  o 70.739  1.5892 50.091  1.5838  48.157  2.9846  52.277  3.3746  69.296  2.1535 72.182  2.3376 -2.885468      3.178353  
1 1 1 -7  22 10 o 34.612  1.3011 12.109  0.6211  11.143  1.3834  12.897  1.1272  33.338  2.0748 35.886  1.5706 -2.547798      2.602196  
1 1 1 -7  22 11 o 56.451  1.3617 31.771  1.0604  30.567  1.8573  33.374  2.4712  55.230  1.6815 57.673  2.1424 -2.442970      2.723456  
1 1 1 -7  22 12 o 26.794  1.2250 7.1447  0.4413  7.4770  1.0959  6.9206  0.7388  27.301  2.0070 26.287  1.4052 1.014248       2.450042  
1 1 1 -7  22 13 o 82.956  1.5951 69.369  1.8117  67.996  4.2150  70.404  3.1775  82.168  2.5649 83.744  1.8971 -1.575974      3.190260  
1 1 1 -7  22 14 o 52.184  1.5344 27.409  1.1322  27.648  2.2931  27.177  2.2363  52.405  2.1879 51.962  2.1518 0.4428024      3.068737  
1 1 1 -7  22 15 o 84.877  2.5460 74.011  3.0530  72.626  6.2187  75.347  5.9975  84.035  3.7001 85.720  3.4983 -1.685585      5.091999  
1 1 1 -7  22 16 o 19.988  1.7592 4.3718  0.4280  3.0791  1.0291  5.2924  0.7328  17.055  3.1342 22.920  1.5986 -5.865347      3.518310  
1 1 1 -7  22 17 o 27.751  1.3997 7.7995  0.5225  7.8974  1.2805  7.7320  0.8825  27.827  2.3009 27.674  1.5945 0.1520824      2.799360  
1 1 1 -7  22 18 o 32.867  2.3203 11.516  1.0102  10.938  2.4818  11.914  1.7038  31.790  3.9033 33.944  2.5097 -2.153688      4.640518  
1 1 1 -7  22 19 o 26.351  1.9733 7.3978  0.6899  7.0970  1.6958  7.6040  1.1630  25.595  3.3127 27.106  2.1452 -1.510666      3.946648  
1 1 1 -7  22 20 o 9.5631  1.8730 0.8833  0.2229  1.5898  0.7468  0.5826  0.3178  11.775  3.1204 7.3516  2.0725 4.423041       3.745966  
1 1 1 -7  22 21 o 10.353  1.9087 1.1207  0.2298  1.6015  0.8248  0.9351  0.3185  11.410  3.3789 9.2950  1.7766 2.115254       3.817475  
1 1 1 -7  22 22 o 9.1797  1.9452 0.9632  0.2302  1.1935  0.8290  0.8747  0.3187  9.5262  3.4157 8.8333  1.8623 0.6929741      3.890395  
1 1 1 -7  23 1  o 98.509  3.5055 96.919  4.4656  92.551  7.0957  104.334 12.048  95.846  3.7016 101.171 5.9541 -5.325188      7.010939  
1 1 1 -7  23 2  o 42.158  1.5846 17.748  0.9402  16.521  1.7508  19.171  2.0308  40.595  2.1564 43.721  2.3225 -3.125542      3.169250  
1 1 1 -7  23 3  o 35.816  1.9117 12.868  0.9505  12.987  2.1443  12.773  1.7074  35.949  2.9823 35.683  2.3925 0.2662659      3.823414  
1 1 1 -7  23 4  o 59.765  2.0125 35.620  1.2308  36.459  4.5290  35.307  1.6901  60.143  3.7652 59.386  1.4230 0.7567978      4.025095  
1 1 1 -7  23 5  o 62.053  1.4648 38.396  1.2333  39.816  2.9904  37.400  2.0989  63.000  2.3733 61.105  1.7174 1.895744       2.929576  
1 1 1 -7  23 6  o 81.557  1.4727 65.062  1.3442  70.887  4.5130  62.592  1.9144  84.031  2.6853 79.084  1.2104 4.947197       2.945482  
1 1 1 -7  23 7  o 55.540  1.4635 30.788  1.1394  29.272  2.0870  32.611  2.5095  54.049  1.9306 57.031  2.2001 -2.981911      2.927083  
1 1 1 -7  23 8  o 40.935  1.2731 16.793  0.7358  16.707  1.5203  16.874  1.4257  40.831  1.8617 41.040  1.7370 -0.2085190     2.546212  
1 1 1 -7  23 9  o 89.476  1.4799 79.897  1.6891  81.706  4.5996  78.847  2.6693  90.216  2.5492 88.736  1.5041 1.480141       2.959863  
1 1 1 -7  23 10 o 77.256  1.6904 59.890  1.8313  60.428  3.9710  59.428  3.3986  77.555  2.5601 76.956  2.2081 0.5985489      3.380864  
1 1 1 -7  23 11 o 50.998  1.3975 25.981  1.0002  24.615  1.8395  27.609  2.1921  49.545  1.8564 52.452  2.0896 -2.907467      2.795092  
1 1 1 -7  23 12 o 29.200  1.2621 8.5897  0.5145  8.1070  1.1098  9.0069  0.9594  28.424  1.9521 29.977  1.6002 -1.552860      2.524158  
1 1 1 -7  23 13 o 85.303  1.9275 73.234  2.1606  74.633  5.5677  72.346  3.5307  85.794  3.2448 84.813  2.0815 0.9803543      3.855048  
1 1 1 -7  23 14 o 33.684  1.4368 11.324  0.6756  10.309  1.2087  12.611  1.5318  32.005  1.8883 35.362  2.1659 -3.356663      2.873525  
1 1 1 -7  23 15 o 49.681  2.2666 24.803  1.4474  27.241  3.9638  23.401  2.2799  51.304  3.8631 48.059  2.3720 3.245335       4.533143  
1 1 1 -7  23 16 o 30.943  1.4904 9.6518  0.6171  10.071  1.5443  9.3726  1.0278  31.417  2.4577 30.469  1.6867 0.9479790      2.980800  
1 1 1 -7  23 17 o 47.953  2.7163 24.798  1.7681  22.981  4.0809  26.188  3.1197  45.858  4.4495 50.047  3.1168 -4.188847      5.432506  
1 1 1 -7  23 18 o 6.7818  1.3465 0.4805  0.1306  0.4179  0.3418  0.5192  0.2112  6.5480  2.2042 7.0156  1.5471 -0.4676208     2.692984  
1 1 1 -7  23 19 o 34.382  2.3574 12.936  1.0741  13.199  2.6891  12.762  1.7884  34.049  3.9489 34.715  2.5759 -0.6668129     4.714718  
1 1 1 -7  23 20 o 10.956  1.5368 1.2977  0.2226  1.2472  0.5420  1.3330  0.3778  10.555  2.5849 11.358  1.6631 -0.8037348     3.073654  
1 1 1 -7  23 21 o 7.5635  1.8237 0.6104  0.2169  0.6468  0.6319  0.5914  0.3303  7.8582  2.9581 7.2689  2.1339 0.5893507      3.647457  
1 1 1 -7  23 22 o 9.1868  1.5089 0.9882  0.2182  0.3625  0.4191  1.6677  0.4551  6.1085  2.3803 12.265  1.8552 -6.156712      3.017877  
1 1 1 -7  24 1  o 98.312  2.8627 97.524  3.7018  97.444  6.0782  97.648  9.4680  98.450  3.0869 98.175  4.8220 0.2745056      5.725457  
1 1 1 -7  24 2  o 55.122  2.6168 30.735  1.9021  31.170  3.1485  30.071  4.8049  55.705  2.8261 54.540  4.4050 1.165020       5.233590  
1 1 1 -7  24 3  o 120.048 2.1694 143.097 3.5524  133.779 6.0366  156.423 8.6326  115.443 2.6145 124.653 3.4627 -9.210030      4.338884  
1 1 1 -7  24 4  o 53.501  2.0505 28.742  1.5505  29.369  3.1844  28.148  3.0217  54.065  2.9450 52.937  2.8541 1.128029       4.101032  
1 1 1 -7  24 5  o 51.939  2.1583 27.198  1.0869  26.927  4.2183  27.292  1.4641  51.663  4.0825 52.214  1.4020 -0.5510101     4.316535  
1 1 1 -7  24 6  f 68.423  1.8199 46.378  1.3593  48.520  4.6515  45.494  1.9206  69.436  3.3494 67.411  1.4246 2.025826       3.639795  
1 1 1 -7  24 7  o 114.196 3.0205 131.633 4.2265  132.680 12.185  131.076 6.4712  114.187 5.3354 114.206 2.8331 -0.1913452E-01 6.040913  
1 1 1 -7  24 8  o 38.432  1.6157 14.926  0.8308  14.237  2.0215  15.406  1.4104  37.651  2.6846 39.212  1.7984 -1.561558      3.231315  
1 1 1 -7  24 9  o 46.429  1.3280 21.368  0.8498  23.466  2.0098  19.830  1.4722  48.369  2.0775 44.488  1.6546 3.880821       2.655930  
1 1 1 -7  24 10 o 38.778  1.1767 14.966  0.6384  16.311  1.4283  13.878  1.1542  40.337  1.7705 37.218  1.5505 3.119061       2.353489  
1 1 1 -7  24 11 o 32.630  1.3934 10.779  0.6314  9.6679  1.3600  11.742  1.1786  31.033  2.1912 34.226  1.7217 -3.193283      2.786725  
1 1 1 -7  24 12 o 53.771  1.8004 29.183  1.3589  28.501  2.8980  29.785  2.5588  53.148  2.7263 54.394  2.3521 -1.245945      3.600724  
1 1 1 -7  24 13 o 88.486  2.6592 80.708  3.0816  76.277  7.7740  83.618  5.1053  86.055  4.5169 90.917  2.8077 -4.862587      5.318375  
1 1 1 -7  24 14 o 42.518  2.2762 18.530  1.1335  18.297  3.4533  18.644  1.6873  42.033  4.1079 43.004  1.9618 -0.9712029     4.552314  
1 1 1 -7  24 15 o 13.869  1.1373 1.9178  0.2209  1.6118  0.4003  2.2948  0.4932  12.649  1.5822 15.089  1.6341 -2.440289      2.274597  
1 1 1 -7  24 16 o 22.622  1.7539 5.3434  0.5202  4.7118  1.2760  5.7781  0.8783  21.355  2.9876 23.888  1.8384 -2.532681      3.507882  
1 1 1 -7  24 17 o 22.397  1.4864 5.1038  0.4639  5.3865  1.0453  4.8782  0.8342  22.908  2.2814 21.886  1.9058 1.022364       2.972701  
1 1 1 -7  24 18 o 14.410  1.6272 0.0000  0.0000  ?       ?       2.1160  0.4690  ?       ?      14.410  1.6272 ?              ?         
1 1 1 -7  24 19 o 13.066  1.9168 1.7084  0.2777  2.3597  0.9809  1.4511  0.3874  14.247  3.4699 11.885  1.6298 2.362309       3.833609  
1 1 1 -7  24 20 o 19.629  1.8405 4.2326  0.4876  4.3462  1.1792  4.1525  0.8312  19.536  3.0180 19.721  2.1075 -0.1854782     3.680968  
1 1 1 -7  24 21 o 15.899  1.8261 2.9683  0.3923  2.4657  0.8043  3.4467  0.7656  14.181  2.9353 17.616  2.1731 -3.435529      3.652140  
1 1 1 -7  24 22 o 15.370  4.2094 7.5034  1.3148  7.7469  2.8190  7.2905  2.4640  14.817  6.0341 15.922  5.8709 -1.104765      8.418888  
1 1 1 -7  25 1  o 59.354  2.4956 35.487  2.0923  36.594  4.1236  34.347  4.2472  60.306  3.4189 58.401  3.6362 1.904610       4.991111  
1 1 1 -7  25 2  o 108.498 2.3186 116.302 3.2962  109.335 5.2893  127.823 8.7472  104.386 2.5335 112.610 3.8839 -8.223526      4.637159  
1 1 1 -7  25 3  o 83.475  2.0005 69.532  2.1587  68.157  3.4518  71.826  5.7620  82.461  2.0930 84.489  3.4099 -2.027657      4.001040  
1 1 1 -7  25 4  o 112.478 2.7708 124.420 3.6269  118.781 5.2824  136.774 11.572  108.808 2.4274 116.148 4.9816 -7.340439      5.541568  
1 1 1 -7  25 5  o 138.143 1.4802 191.184 2.4746  191.833 7.2710  190.849 3.7514  138.215 2.6303 138.071 1.3585 0.1440582      2.960435  
1 1 1 -7  25 6  o 66.325  2.7447 44.714  1.8982  43.673  6.7170  45.123  2.6459  65.557  5.1230 67.094  1.9718 -1.536690      5.489380  
1 1 1 -7  25 7  o 39.092  1.3129 15.258  0.7092  15.754  1.6357  14.879  1.2520  39.640  2.0631 38.543  1.6242 1.097095       2.625730  
1 1 1 -7  25 8  o 11.506  1.6916 1.4285  0.2163  1.1290  0.7130  1.5589  0.3104  10.533  3.1462 12.479  1.2439 -1.945662      3.383141  
1 1 1 -7  25 9  o 130.777 3.1965 173.992 4.4944  173.142 15.373  174.343 6.3513  129.814 5.9211 131.740 2.4106 -1.925415      6.392996  
1 1 1 -7  25 10 o 84.866  1.9774 73.146  2.1776  69.558  5.6145  75.419  3.5573  83.030  3.3810 86.701  2.0515 -3.671425      3.954714  
1 1 1 -7  25 11 o 68.608  1.8864 48.605  1.5988  43.493  4.3763  51.548  2.5191  65.542  3.3386 71.673  1.7573 -6.131401      3.772848  
1 1 1 -7  25 12 o 47.312  1.5192 22.644  1.0033  21.188  2.1580  23.908  1.8749  45.854  2.3532 48.771  1.9222 -2.917015      3.038435  
1 1 1 -7  25 13 o 38.799  2.0328 15.322  1.0695  15.179  2.5543  15.424  1.8399  38.540  3.3139 39.058  2.3554 -0.5175400     4.065628  
1 1 1 -7  25 14 o 25.904  1.5203 6.7864  0.5149  6.7928  1.3311  6.7823  0.8398  25.850  2.5746 25.958  1.6175 -0.1080494     3.040578  
1 1 1 -7  25 15 o 31.695  1.6223 10.331  0.6742  9.7389  1.6964  10.721  1.1188  30.811  2.7530 32.579  1.7171 -1.768270      3.244597  
1 1 1 -7  25 16 o 32.458  1.6878 10.845  0.7324  10.649  1.7968  10.980  1.2362  32.050  2.8031 32.866  1.8807 -0.8160172     3.375560  
1 1 1 -7  25 17 o 39.086  2.4154 16.496  1.2903  15.909  2.9730  16.947  2.2798  38.044  3.9073 40.128  2.8406 -2.084408      4.830785  
1 1 1 -7  25 18 o 12.976  1.7055 1.6969  0.2509  2.1193  0.8246  1.5122  0.3607  13.770  3.0731 12.182  1.4804 1.588079       3.411057  
1 1 1 -7  25 19 f 22.916  2.1543 5.8251  0.6661  5.5913  1.5717  5.9971  1.1562  22.124  3.5520 23.707  2.4385 -1.582766      4.308501  
1 1 1 -7  25 20 o 20.064  1.9019 4.5565  0.5215  4.6378  1.2185  4.4957  0.9117  19.860  3.0676 20.267  2.2492 -0.4064484     3.803836  
1 1 1 -7  25 21 o 13.883  1.9176 2.3684  0.3674  1.4665  0.6979  3.3713  0.7760  10.564  3.1019 17.202  2.2556 -6.638161      3.835299  
1 1 1 -7  26 1  o 132.661 2.1341 178.040 3.8183  183.362 6.5570  170.621 9.1419  135.175 2.4254 130.146 3.5122 5.029266       4.268237  
1 1 1 -7  26 2  o 129.196 2.1090 167.660 3.7069  166.864 6.3823  168.763 8.8429  128.938 2.4750 129.454 3.4155 -0.5162201     4.217936  
1 1 1 -7  26 3  o 29.171  2.1895 8.5693  0.8916  8.4579  1.9568  8.6626  1.6378  28.981  3.3760 29.362  2.7890 -0.3810329     4.379062  
1 1 1 -7  26 4  o 73.065  3.3879 54.431  3.4475  57.366  6.3963  51.000  7.4780  75.322  4.2460 70.808  5.2805 4.514313       6.775856  
1 1 1 -7  26 5  o 43.581  2.1583 19.304  1.2845  20.559  2.2842  17.690  2.9350  45.256  2.5237 41.906  3.5019 3.349895       4.316536  
1 1 1 -7  26 6  o 40.267  1.4952 15.859  0.7493  17.672  2.1803  14.909  1.1417  41.949  2.5987 38.585  1.4794 3.363708       2.990309  
1 1 1 -7  26 7  o 88.906  1.6870 79.183  1.2628  79.699  5.7792  79.039  1.6158  88.935  3.2491 88.877  0.9090 0.5757141E-01  3.373909  
1 1 1 -7  26 8  o 51.548  1.6339 27.029  1.1400  24.579  2.6556  28.872  1.9974  49.436  2.6859 53.659  1.8612 -4.222977      3.267704  
1 1 1 -7  26 9  o 58.322  1.8614 34.081  1.4079  34.699  3.7186  33.704  2.2657  58.676  3.1687 57.968  1.9542 0.7075043      3.722885  
1 1 1 -7  26 10 o 97.053  2.7823 97.321  3.4345  89.589  9.0433  102.057 5.5376  93.490  4.8365 100.617 2.7518 -7.127037      5.564578  
1 1 1 -7  26 11 o 56.947  1.7707 32.778  1.3195  32.389  3.3930  33.025  2.1591  56.565  2.9992 57.329  1.8831 -0.7643280     3.541360  
1 1 1 -7  26 12 o 101.346 4.7090 114.596 5.5439  98.328  15.995  123.226 8.4849  93.158  8.5848 109.534 3.8732 -16.37648      9.418050  
1 1 1 -7  26 13 o 9.6686  1.5654 0.9476  0.1910  0.9952  0.5560  0.9228  0.2909  9.7559  2.7383 9.5813  1.5178 0.1746187      3.130870  
1 1 1 -7  26 14 o 40.289  2.1065 16.950  1.1189  15.388  2.7426  18.027  1.8900  38.456  3.5660 42.122  2.2434 -3.666561      4.212978  
1 1 1 -7  26 15 o 33.108  1.9006 11.470  0.8083  10.465  2.0804  12.109  1.3219  31.670  3.2845 34.545  1.9133 -2.874733      3.801174  
1 1 1 -7  26 16 o 23.910  2.0437 5.9995  0.5359  5.8781  1.7637  6.0525  0.7697  23.379  3.7719 24.442  1.5746 -1.062605      4.087407  
1 1 1 -7  26 17 f 13.690  1.8666 1.8380  0.2611  2.4309  1.0030  1.6294  0.3530  14.704  3.4637 12.677  1.3924 2.027481       3.733108  
1 1 1 -7  26 18 o 12.583  1.6594 1.8048  0.2597  1.2777  0.6566  2.1497  0.4295  10.662  2.9702 14.503  1.4807 -3.840773      3.318815  
1 1 1 -7  26 19 o 14.492  1.8303 2.3670  0.3384  2.1832  0.8463  2.4894  0.5638  13.582  3.1702 15.402  1.8303 -1.820012      3.660613  
1 1 1 -7  26 20 o 18.692  2.4525 4.4629  0.6132  4.2188  1.3908  4.6553  1.0966  17.404  4.0653 19.979  2.7444 -2.575338      4.904931  
1 1 1 -7  26 21 o 9.4349  1.6826 0.9768  0.1897  1.5333  0.6363  0.7404  0.2703  10.777  2.8916 8.0930  1.7213 2.683789       3.365165  
1 1 1 -7  27 1  o 32.492  2.3845 10.504  1.0762  11.816  2.4940  9.5078  1.8932  34.238  3.6422 30.747  3.0787 3.491055       4.769054  
1 1 1 -7  27 2  o 26.931  2.1207 7.2792  0.8064  7.8259  1.6846  6.7772  1.5468  27.899  3.0192 25.964  2.9788 1.934675       4.241331  
1 1 1 -7  27 3  o 24.026  1.9388 5.7980  0.6585  5.5526  1.3002  6.0498  1.3343  23.510  2.7651 24.542  2.7184 -1.031778      3.877566  
1 1 1 -7  27 4  o 32.909  2.3644 10.924  1.0932  10.628  2.3173  11.189  2.0695  32.469  3.5685 33.349  3.1028 -0.8797646     4.728855  
1 1 1 -7  27 5  o 39.946  1.8421 16.033  1.0403  16.666  2.0985  15.412  2.0629  40.729  2.5762 39.163  2.6338 1.566116       3.684228  
1 1 1 -7  27 6  o 48.045  2.5486 23.042  1.5881  22.206  2.5370  24.442  4.2458  46.995  2.6992 49.096  4.3240 -2.101013      5.097276  
1 1 1 -7  27 7  o 58.780  1.6725 34.405  1.3406  36.644  3.2363  32.822  2.2885  60.361  2.6808 57.199  2.0005 3.161888       3.344962  
1 1 1 -7  27 8  o 86.119  2.7711 78.002  2.3614  68.874  8.6041  81.455  3.2547  82.103  5.2398 90.136  1.8054 -8.033745      5.542137  
1 1 1 -7  27 9  o 91.938  3.2231 88.722  2.5943  82.000  10.995  90.798  3.3956  88.750  6.1942 95.126  1.7848 -6.376343      6.446159  
1 1 1 -7  27 10 o 57.614  2.1276 33.895  1.6980  30.794  3.7068  36.516  3.1331  55.073  3.3653 60.154  2.6043 -5.080513      4.255280  
1 1 1 -7  27 11 o 25.293  1.5157 6.2340  0.4976  7.3676  1.3711  5.5881  0.7812  27.000  2.5391 23.586  1.6560 3.414305       3.031388  
1 1 1 -7  27 12 o 29.410  1.4897 8.7583  0.5799  8.6028  1.4559  8.8613  0.9637  29.137  2.4984 29.684  1.6233 -0.5477638     2.979447  
1 1 1 -7  27 13 o 28.226  1.4576 8.1116  0.5249  7.8781  1.4020  8.2514  0.8391  27.816  2.5203 28.637  1.4650 -0.8216305     2.915109  
1 1 1 -7  27 14 o 46.720  3.5768 24.084  1.9397  22.600  5.7714  24.836  2.9216  44.361  6.5049 49.079  2.9765 -4.717819      7.153581  
1 1 1 -7  27 15 o 44.607  2.2887 21.147  1.3571  19.089  3.2545  22.619  2.3276  42.301  3.8468 46.913  2.4808 -4.611492      4.577331  
1 1 1 -7  27 16 o 23.187  1.9381 5.7136  0.5953  5.2535  1.4469  6.0352  1.0115  22.154  3.2657 24.220  2.0880 -2.066702      3.876145  
1 1 1 -7  27 17 o 20.753  1.9587 4.7504  0.4751  4.2304  1.3172  5.0438  0.7432  19.317  3.5414 22.188  1.6748 -2.870699      3.917413  
1 1 1 -7  27 18 o 5.1756  1.3619 0.2023  0.1301  0.0441  0.3776  0.2855  0.1985  5.0651  2.1473 5.2861  1.6758 -0.2210770     2.723795  
1 1 1 -7  27 19 o 7.2899  1.7323 0.3577  0.1637  1.3834  0.6866  0.0366  0.2150  10.697  3.0562 3.8828  1.6317 6.814384       3.464536  
1 1 1 -7  27 20 o 8.0860  1.5614 0.7686  0.1862  0.5926  0.4482  0.8937  0.3185  7.2345  2.5196 8.9374  1.8448 -1.702968      3.122763  
1 1 1 -7  27 21 o 7.9418  1.4257 0.7661  0.1589  0.6833  0.3797  0.8257  0.2733  7.3709  2.3152 8.5128  1.6644 -1.141891      2.851430  
1 1 1 -7  28 1  o 77.317  2.5497 60.400  2.0584  60.505  2.8643  60.131  7.3165  77.693  1.8433 76.940  4.7546 0.7524643      5.099458  
1 1 1 -7  28 2  o 93.176  1.9828 87.406  2.6082  92.717  5.1929  82.048  5.2400  96.041  2.7035 90.311  2.9011 5.730247       3.965523  
1 1 1 -7  28 3  f 54.882  3.0500 29.906  2.1387  33.010  5.9356  28.158  3.3433  56.892  5.2165 52.871  3.1618 4.020855       6.099907  
1 1 1 -7  28 4  o 55.677  3.0310 31.411  2.3729  31.124  4.4582  31.737  5.0730  55.451  4.0199 55.903  4.5374 -0.4515228     6.061960  
1 1 1 -7  28 5  o 78.065  2.9466 60.728  3.0716  56.502  5.0407  67.319  7.8630  74.832  3.3680 81.297  4.8360 -6.465576      5.893224  
1 1 1 -7  28 6  o 66.211  3.3048 44.427  2.9984  43.448  5.2080  45.756  7.0671  65.509  3.9750 66.913  5.2808 -1.403954      6.609671  
1 1 1 -7  28 7  o 91.468  2.1815 84.255  1.5265  84.472  7.7316  84.202  1.9021  91.216  4.2380 91.720  1.0369 -0.5033646     4.363038  
1 1 1 -7  28 8  o 97.937  3.8835 99.490  3.7482  98.282  14.119  99.927  5.1029  96.276  7.3324 99.598  2.5618 -3.321228      7.767069  
1 1 1 -7  28 9  o 72.086  2.8733 55.834  1.8559  47.959  7.4848  58.431  2.4678  67.867  5.5143 76.305  1.6171 -8.437729      5.746514  
1 1 1 -7  28 10 o 68.515  3.2808 48.454  2.9277  49.040  7.6199  48.088  4.7545  68.343  5.5747 68.688  3.4609 -0.3447037     6.561683  
1 1 1 -7  28 11 o 55.729  3.0327 31.764  2.0413  33.855  6.0819  30.707  3.0726  56.492  5.3829 54.965  2.7951 1.526768       6.065342  
1 1 1 -7  28 12 o 57.496  2.2001 34.399  1.7089  30.788  3.9604  37.139  3.0058  54.544  3.6305 60.449  2.4862 -5.905617      4.400213  
1 1 1 -7  28 13 o 33.566  1.7691 11.515  0.7918  11.464  1.9637  11.550  1.3268  33.368  2.9425 33.763  1.9649 -0.3951378     3.538209  
1 1 1 -7  28 14 o 20.324  1.5951 4.3740  0.3572  3.8553  1.1349  4.6123  0.5213  19.246  2.9486 21.402  1.2178 -2.156103      3.190135  
1 1 1 -7  28 15 o 25.739  1.7225 6.9734  0.5740  6.3549  1.4548  7.3765  0.9480  24.569  2.9607 26.909  1.7616 -2.340595      3.445091  
1 1 1 -7  28 16 o 43.423  3.4335 22.343  2.0020  20.795  4.6648  23.507  3.5073  40.829  5.7126 46.016  3.8109 -5.187103      6.867093  
1 1 1 -7  28 17 o 16.419  1.9177 3.0059  0.3896  2.6436  0.9989  3.2375  0.6386  15.141  3.3846 17.696  1.8043 -2.555516      3.835446  
1 1 1 -7  28 18 o 16.423  1.8732 2.9250  0.3465  3.2632  1.0864  2.7666  0.5087  16.503  3.4077 16.342  1.5563 0.1605949      3.746310  
1 1 1 -7  28 19 o 9.8041  1.5988 1.0873  0.2098  1.0662  0.5409  1.1007  0.3427  9.4259  2.7190 10.182  1.6828 -0.7564001     3.197591  
1 1 1 -7  28 20 o 5.2407  1.3497 0.2577  0.1084  0.3025  0.3857  0.2401  0.1507  5.7651  2.2741 4.7162  1.4543 1.048900       2.699358  
1 1 1 -7  29 1  o 19.799  1.9294 3.8336  0.4854  4.3661  1.3739  3.5427  0.7507  20.805  3.3017 18.792  1.9973 2.013065       3.858871  
1 1 1 -7  29 2  o 50.623  2.5691 25.178  1.7523  30.088  4.4860  22.031  2.8754  54.485  4.1168 46.761  3.0746 7.723820       5.138167  
1 1 1 -7  29 3  o 93.002  1.5836 88.134  1.9266  92.822  3.2010  81.047  4.8393  96.238  1.6631 89.766  2.6955 6.472023       3.167262  
1 1 1 -7  29 4  o 156.236 3.4840 248.655 7.6315  247.719 14.180  249.747 16.525  156.137 4.5411 156.335 5.2850 -0.1984406     6.967953  
1 1 1 -7  29 5  o 67.797  2.5669 46.661  2.0999  45.811  6.1402  47.103  3.1914  67.114  4.5745 68.480  2.3302 -1.366028      5.133752  
1 1 1 -7  29 6  o 34.602  1.7459 11.918  0.8446  14.836  1.8838  9.5458  1.5310  38.403  2.4527 30.802  2.4853 7.601421       3.491750  
1 1 1 -7  29 7  o 59.976  3.3918 36.865  2.8418  38.243  6.3111  35.736  5.1695  60.855  5.1853 59.097  4.3737 1.758106       6.783589  
1 1 1 -7  29 8  o 82.430  1.8971 71.861  1.6177  61.394  5.5314  76.188  2.2864  77.677  3.5605 87.182  1.3113 -9.504852      3.794263  
1 1 1 -7  29 9  o 46.836  1.9131 22.505  0.9462  21.489  3.2697  22.919  1.3315  45.875  3.5637 47.797  1.3929 -1.921619      3.826220  
1 1 1 -7  29 10 o 38.439  1.8832 14.889  0.9740  15.592  2.4111  14.412  1.6342  39.099  3.0834 37.779  2.1629 1.320381       3.766360  
1 1 1 -7  29 11 o 44.157  2.1503 19.856  1.2556  20.454  3.2011  19.470  2.0659  44.499  3.5968 43.816  2.3575 0.6833344      4.300598  
1 1 1 -7  29 12 f 26.521  1.2616 7.0822  0.4667  7.3870  1.0450  6.8363  0.8434  27.010  1.9345 26.032  1.6199 0.9781628      2.523169  
1 1 1 -7  29 13 o 31.686  2.1319 10.215  0.8218  11.127  2.4401  9.7524  1.2392  32.404  3.7652 30.969  2.0008 1.434984       4.263752  
1 1 1 -7  29 14 o 28.846  1.5921 8.6662  0.6031  7.8998  1.4926  9.1858  1.0119  27.599  2.7041 30.093  1.6813 -2.494030      3.184147  
1 1 1 -7  29 15 o 13.648  1.4867 2.0425  0.2411  1.6231  0.6374  2.2977  0.3879  12.223  2.6807 15.073  1.2866 -2.850481      2.973420  
1 1 1 -7  29 16 o 12.024  1.6222 1.4591  0.2080  1.7664  0.7413  1.3392  0.2892  12.558  2.9904 11.490  1.2585 1.068339       3.244481  
1 1 1 -7  29 17 o 14.224  1.7744 2.2171  0.2856  2.1570  0.8740  2.2463  0.4242  13.636  3.2470 14.812  1.4318 -1.176357      3.548700  
1 1 1 -7  29 18 o 21.377  2.1593 5.2299  0.5429  5.8681  1.5894  4.8988  0.8245  21.343  3.8655 21.410  1.9254 -0.6788826E-01 4.318513  
1 1 1 -7  29 19 o 12.864  1.8486 1.9362  0.2935  2.0959  0.8308  1.8489  0.4538  12.624  3.2665 13.104  1.7316 -0.4798527     3.697128  
1 1 1 -7  29 20 o 5.8237  1.4400 0.3803  0.1475  0.3171  0.3190  0.4347  0.2742  5.5435  2.0976 6.1039  1.9733 -0.5604482     2.879967  
1 1 1 -7  30 1  o 47.271  3.5270 22.614  2.2820  24.121  5.4510  21.529  3.9252  48.486  5.6212 46.056  4.2614 2.429867       7.053904  
1 1 1 -7  30 2  o 66.780  3.1381 45.554  2.9427  49.905  5.7469  40.987  6.0306  70.145  4.0965 63.414  4.7549 6.730583       6.276150  
1 1 1 -7  30 3  o 90.074  2.8969 82.152  3.6763  87.290  7.8583  77.636  6.9079  92.664  4.2402 87.485  3.9481 5.179176       5.793701  
1 1 1 -7  30 4  o 99.424  2.7308 99.515  3.6328  105.061 9.1247  95.847  6.0357  101.433 4.4979 97.415  3.0980 4.018486       5.461517  
1 1 1 -7  30 5  o 46.226  2.3349 21.956  1.4945  25.750  2.8871  17.885  3.0983  50.500  2.8585 41.953  3.6926 8.547356       4.669732  
1 1 1 -7  30 6  o 37.454  2.4258 14.279  1.2794  14.963  2.4780  13.549  2.6451  38.416  3.2252 36.491  3.6244 1.925655       4.851591  
1 1 1 -7  30 7  o 118.815 4.0635 148.690 6.7511  133.527 14.090  162.639 12.962  112.461 6.2642 125.168 5.1777 -12.70724      8.127049  
1 1 1 -7  30 8  o 94.015  4.0957 93.992  5.3984  97.157  10.193  90.429  11.476  96.140  5.3012 91.889  6.2446 4.250740       8.191355  
1 1 1 -7  30 9  o 82.193  2.0253 69.215  1.4988  67.764  6.2799  69.670  1.9687  81.041  3.8746 83.345  1.1811 -2.304695      4.050571  
1 1 1 -7  30 10 o 18.930  1.1465 3.5824  0.3027  3.8710  0.6846  3.3535  0.5427  19.599  1.7464 18.261  1.4860 1.337666       2.293097  
1 1 1 -7  30 11 o 35.573  1.5911 12.689  0.7696  13.992  1.8879  11.792  1.2992  37.010  2.5505 34.136  1.9029 2.873165       3.182154  
1 1 1 -7  30 12 o 22.027  1.8346 4.9706  0.4988  5.0004  1.4166  4.9544  0.7698  21.924  3.2308 22.130  1.7392 -0.2057686     3.669189  
1 1 1 -7  30 13 o 51.756  3.0991 28.801  2.1161  30.825  5.4381  27.512  3.4641  52.385  5.1905 51.127  3.3877 1.258160       6.198223  
1 1 1 -7  30 14 o 29.290  1.5859 8.8786  0.6552  8.3778  1.3330  9.3627  1.2884  28.433  2.3441 30.147  2.1368 -1.714218      3.171890  
1 1 1 -7  30 15 o 30.618  2.2327 9.9089  0.8761  11.255  2.4145  9.1424  1.3749  31.665  3.8125 29.570  2.3249 2.094553       4.465466  
1 1 1 -7  30 16 o 24.509  2.6166 6.7610  0.7006  7.4744  2.2491  6.4382  1.0175  24.218  4.8145 24.801  2.0513 -0.5836735     5.233278  
1 1 1 -7  30 17 o 18.000  2.0331 3.6013  0.4686  4.1184  1.2257  3.2813  0.7585  18.509  3.4398 17.490  2.1685 1.019609       4.066241  
1 1 1 -7  30 18 o 20.729  2.9544 5.5676  0.6791  7.4543  2.2832  4.7688  0.9666  20.862  5.4229 20.596  2.3465 0.2658024      5.908831  
1 1 1 -7  30 19 o 5.3086  1.4752 0.2220  0.1221  0.4782  0.4699  0.1320  0.1650  6.6459  2.5367 3.9714  1.5069 2.674468       2.950491  
1 1 1 -7  31 1  o 30.881  2.5129 9.3478  1.0306  8.1006  1.6531  11.413  2.7367  28.316  2.9189 33.446  4.0912 -5.129622      5.025757  
1 1 1 -7  31 2  o 21.255  1.8714 4.4327  0.5306  3.9484  0.8608  5.2110  1.3835  19.813  2.1723 22.697  3.0478 -2.884457      3.742704  
1 1 1 -7  31 3  o 64.800  4.1563 43.177  3.7124  49.580  8.8519  38.551  6.3941  68.586  6.4531 61.014  5.2399 7.572636       8.312610  
1 1 1 -7  31 4  o 47.485  2.6120 22.834  1.7429  26.918  3.7746  19.329  3.2379  51.413  3.6709 43.557  3.7169 7.855888       5.224042  
1 1 1 -7  31 5  f 37.869  2.6393 14.724  1.3927  15.858  2.6155  13.433  2.9791  39.518  3.3092 36.221  4.1125 3.297096       5.278598  
1 1 1 -7  31 6  o 43.059  3.0275 19.197  1.8136  17.971  3.9418  20.241  3.3592  41.641  4.7332 44.478  3.7762 -2.837193      6.054946  
1 1 1 -7  31 7  o 54.633  5.0603 32.873  3.9043  35.455  8.1071  30.474  7.5312  56.706  7.1483 52.561  7.1643 4.145008       10.12057  
1 1 1 -7  31 8  o 68.993  6.4378 56.234  6.2808  56.022  12.633  56.443  12.491  68.770  9.1849 69.217  9.0232 -0.4464722     12.87562  
1 1 1 -7  31 9  o 50.046  3.9836 27.304  2.7363  28.472  4.9071  25.832  6.1852  51.836  4.7333 48.256  6.4087 3.579304       7.967140  
1 1 1 -7  31 10 o 23.275  2.0039 5.4607  0.5474  5.8645  1.7067  5.2701  0.8058  23.712  3.5988 22.839  1.7641 0.8729572      4.007889  
1 1 1 -7  31 11 o 24.402  1.7132 6.0539  0.5335  6.2149  1.4482  5.9600  0.8446  24.529  2.9519 24.275  1.7397 0.2545795      3.426361  
1 1 1 -7  31 12 o 33.013  2.3284 11.429  0.9262  11.409  2.7035  11.439  1.4089  32.536  4.1546 33.489  2.1034 -0.9535866     4.656729  
1 1 1 -7  31 13 o 27.294  1.9093 7.6417  0.6454  8.3616  1.8659  7.2610  0.9867  27.933  3.3400 26.655  1.8510 1.278437       3.818619  
1 1 1 -7  31 14 o 40.517  2.5229 17.935  1.4230  19.176  3.2188  16.951  2.5506  41.428  3.8849 39.606  3.2200 1.822090       5.045832  
1 1 1 -7  31 15 o 22.078  1.9630 4.9700  0.5058  6.1654  1.6430  4.4384  0.7308  23.413  3.5087 20.744  1.7614 2.669003       3.925968  
1 1 1 -7  31 16 o 6.4418  1.2758 0.4426  0.1296  0.1577  0.3445  0.6145  0.2078  5.2627  2.1224 7.6209  1.4163 -2.358235      2.551549  
1 1 1 -7  31 17 o 8.5415  1.6444 0.7888  0.1775  0.8143  0.6179  0.7785  0.2491  8.4361  2.9565 8.6470  1.4405 -0.2108965     3.288778  
1 1 1 -7  31 18 o 10.938  2.2779 1.0884  0.2250  3.2318  1.2695  0.6268  0.2734  14.436  4.1658 7.4392  1.8444 6.997133       4.555849  
1 1 1 -7  31 19 o 9.5996  2.8995 0.9062  0.2178  6.2768  2.2962  0.3434  0.2406  13.687  5.4962 5.5123  1.8493 8.174667       5.798956  
1 1 1 -7  32 1  o 46.733  3.1792 22.684  2.0627  20.121  4.4121  24.934  3.8736  44.073  5.0055 49.393  3.9212 -5.320454      6.358473  
1 1 1 -7  32 2  o 35.269  2.5447 12.675  1.2690  12.430  2.5411  12.920  2.5349  34.921  3.6384 35.617  3.5585 -0.6958008     5.089305  
1 1 1 -7  32 3  o 82.831  5.0765 77.425  5.2366  89.374  8.7284  59.505  13.090  92.961  4.6947 72.702  9.0024 20.25867       10.15296  
1 1 1 -7  32 4  o 36.255  2.8265 13.558  1.4420  14.873  2.8569  12.218  2.9118  38.096  3.7496 34.414  4.2305 3.681606       5.652997  
1 1 1 -7  32 5  o 29.921  2.4847 9.1767  1.0504  9.7247  2.1210  8.6389  2.0812  30.821  3.4408 29.021  3.5856 1.800550       4.969479  
1 1 1 -7  32 6  o 22.102  1.8524 4.9962  0.5031  5.0928  0.7785  4.8198  1.4223  22.496  1.7303 21.708  3.2759 0.7877312      3.704795  
1 1 1 -7  32 7  o 28.625  2.3296 8.4290  0.9386  9.0895  1.8417  7.7426  1.9140  29.815  3.0885 27.434  3.4883 2.380610       4.659153  
1 1 1 -7  32 8  o 25.389  2.0266 6.4505  0.6226  6.1346  0.9324  7.0854  1.8738  24.641  1.8921 26.137  3.5845 -1.496033      4.053235  
1 1 1 -7  32 9  o 37.226  3.9539 15.305  2.0791  16.232  4.3198  14.445  4.0081  38.278  5.6427 36.173  5.5402 2.105556       7.907854  
1 1 1 -7  32 10 o 38.627  2.0668 14.674  0.8567  17.310  3.0812  13.659  1.1867  40.482  3.8056 36.772  1.6135 3.709358       4.133574  
1 1 1 -7  32 11 o 21.281  1.6853 4.5345  0.4462  5.0438  1.2929  4.2661  0.6813  22.035  2.9338 20.528  1.6595 1.507578       3.370621  
1 1 1 -7  32 12 o 17.008  1.5403 2.8076  0.2988  3.4766  1.0099  2.5265  0.4243  18.211  2.7728 15.806  1.3421 2.405025       3.080579  
1 1 1 -7  32 13 o 17.509  1.2170 3.0283  0.2827  3.6710  0.7507  2.6401  0.4534  18.887  1.9873 16.131  1.4053 2.755287       2.433996  
1 1 1 -7  32 14 o 6.0565  1.3311 0.2309  0.0788  0.8521  0.4337  0.0930  0.0963  8.8423  2.3939 3.2708  1.1648 5.571518       2.662256  
1 1 1 -7  32 15 o 10.827  1.4191 1.1072  0.1814  1.7845  0.5981  0.8124  0.2603  12.751  2.4326 8.9032  1.4619 3.848110       2.838118  
1 1 1 -7  32 16 o 20.609  2.9512 4.7683  0.6023  8.0116  2.4699  3.7223  0.7965  22.658  5.4985 18.560  2.1459 4.097918       5.902380  
1 1 1 -7  32 17 o 11.721  1.8661 1.2226  0.2151  3.0737  0.9856  0.7058  0.2752  15.475  3.2840 7.9668  1.7732 7.508594       3.732146  
1 1 1 -7  32 18 o 7.8317  1.8752 0.4595  0.1290  1.8558  0.8486  0.2092  0.1521  11.199  3.4501 4.4645  1.4704 6.734403       3.750397  
1 1 1 -7  33 1  o 57.089  2.0817 34.757  1.5662  45.616  2.9680  22.626  3.3159  67.206  2.2081 46.973  3.5296 20.23338       4.163422  
1 1 1 -7  33 2  o 51.435  3.5449 27.380  2.5397  34.715  5.8234  21.707  4.5039  57.415  5.0713 45.454  4.9544 11.96178       7.089701  
1 1 1 -7  33 3  o 39.116  3.4146 16.315  1.8327  20.644  3.6646  11.983  3.6661  44.652  4.1035 33.580  5.4589 11.07207       6.829218  
1 1 1 -7  33 4  o 64.203  4.6035 46.010  4.0037  56.906  7.7030  34.218  8.3369  73.254  5.2577 55.152  7.5581 18.10215       9.206959  
1 1 1 -7  33 5  o 31.855  2.4071 10.414  1.0832  9.9209  2.0914  10.944  2.2471  31.083  3.3641 32.627  3.4436 -1.543243      4.814162  
1 1 1 -7  33 6  o 42.661  3.9358 19.775  2.3653  21.717  4.7457  17.845  4.7156  44.919  5.2825 40.402  5.8358 4.516331       7.871600  
1 1 1 -7  33 7  o 27.503  2.0482 7.7700  0.7963  7.9959  1.5884  7.5429  1.5969  27.916  2.8450 27.089  2.9475 0.8274994      4.096498  
1 1 1 -7  33 8  f 36.199  3.2818 14.083  1.6755  15.561  3.4236  12.667  3.2813  38.140  4.4882 34.258  4.7891 3.882278       6.563519  
1 1 1 -7  33 9  o 5.3975  1.5144 0.1510  0.1705  0.0557  0.3037  0.2729  0.3887  4.7078  1.9567 6.0872  2.3119 -1.379447      3.028724  
1 1 1 -7  33 10 o 5.2069  1.3988 0.1953  0.1424  0.1518  0.2812  0.2399  0.2886  4.9685  1.9468 5.4453  2.0091 -0.4768043     2.797621  
1 1 1 -7  33 11 o 7.5265  1.1363 0.5696  0.0821  0.6121  0.3425  0.5561  0.1080  7.6079  2.1537 7.4451  0.7255 0.1627522      2.272605  
1 1 1 -7  33 12 o 5.7318  1.4247 0.2537  0.0899  0.2685  0.5127  0.2506  0.1090  6.5766  2.6131 4.8869  1.1362 1.689766       2.849478  
1 1 1 -7  33 13 o 5.6838  1.0336 0.3284  0.0980  0.0361  0.2371  0.5341  0.1669  4.1030  1.7186 7.2646  1.1488 -3.161620      2.067156  
1 1 1 -7  33 14 o 25.171  1.9409 6.7408  0.6604  7.6940  1.6493  6.1043  1.1014  26.331  3.1319 24.010  2.2935 2.320608       3.881877  
1 1 1 -7  33 15 o 8.7867  1.6069 0.8521  0.1585  0.6676  0.6533  0.9112  0.2093  8.1185  3.0172 9.4549  1.1067 -1.336457      3.213739  
1 1 1 -7  33 16 o 7.3795  1.5021 0.5621  0.1324  0.5794  0.5466  0.5566  0.1747  7.4124  2.7588 7.3466  1.1892 0.6576443E-01  3.004224  
1 1 1 -7  33 17 o 6.7405  1.5825 0.3502  0.0919  1.0468  0.6071  0.2258  0.1084  8.9135  2.9374 4.5674  1.1786 4.346084       3.165043  
1 1 1 -7  34 1  o 15.485  1.6095 2.3975  0.3484  2.8755  0.7891  2.0196  0.6237  16.843  2.3426 14.126  2.2077 2.716807       3.218995  
1 1 1 -7  34 2  o 45.854  2.6757 22.344  1.6473  25.651  2.9607  18.197  3.7133  50.092  2.9553 41.616  4.4614 8.476398       5.351377  
1 1 1 -7  34 3  o 16.054  1.6189 2.5782  0.3470  2.8018  0.8833  2.4335  0.5716  16.580  2.6638 15.529  1.8405 1.051632       3.237816  
1 1 1 -7  34 4  o 14.776  1.8058 2.0736  0.3430  3.2345  0.9849  1.4532  0.5263  17.785  2.7689 11.767  2.3188 6.017982       3.611640  
1 1 1 -7  34 5  o 39.385  2.7216 15.871  1.4653  19.081  3.6137  13.682  2.4646  42.453  4.2560 36.318  3.3931 6.135796       5.443101  
1 1 1 -7  34 6  o 30.944  2.9660 10.014  1.2808  11.941  2.9302  8.5173  2.2755  33.475  4.3767 28.414  4.0041 5.060467       5.931970  
1 1 1 -7  34 7  o 27.945  2.7550 8.2004  1.0769  7.6954  1.9535  8.8206  2.3997  27.098  3.6045 28.791  4.1674 -1.692621      5.509991  
1 1 1 -7  34 8  o 36.263  3.8734 15.012  1.9850  14.375  3.9588  15.654  3.9812  35.396  5.5922 37.130  5.3611 -1.734680      7.746883  
1 1 1 -7  34 9  o 8.2558  1.7274 0.5909  0.2514  1.2983  0.5442  -0.0166 0.4673  11.018  2.5226 5.4937  2.3606 5.524247       3.454889  
1 1 1 -7  34 10 o 28.275  3.8437 9.6566  1.4966  10.682  2.9130  8.5731  3.0780  30.521  4.7721 26.028  6.0268 4.493179       7.687345  
1 1 1 -7  34 11 o 25.096  3.2891 7.3525  1.1229  7.2255  2.0358  7.5087  2.5042  25.436  4.0019 24.756  5.2208 0.6799278      6.578103  
1 1 1 -7  34 12 o 9.7273  0.9695 0.8433  0.1105  1.3589  0.3859  0.6364  0.1549  11.511  1.6762 7.9433  0.9747 3.568012       1.939042  
1 1 1 -7  34 13 o 9.3281  0.9187 0.8247  0.1096  1.1557  0.3227  0.6544  0.1660  10.615  1.5200 8.0417  1.0322 2.572898       1.837336  
1 1 1 -7  34 14 o 16.283  1.6467 2.9058  0.3360  2.8356  0.8670  2.9502  0.5485  15.725  2.8626 16.842  1.6284 -1.116610      3.293343  
1 1 1 -7  34 15 o 6.0063  1.3961 0.3637  0.1232  0.3778  0.3892  0.3572  0.1804  6.2758  2.3295 5.7368  1.5396 0.5390077      2.792265  
1 1 1 -7  34 16 o 13.057  2.5487 1.8776  0.3212  3.9588  1.6057  1.3571  0.4016  14.951  4.7695 11.163  1.7987 3.788112       5.097426  
1 1 1 -7  34 17 o 9.6595  2.2313 1.3775  0.3611  1.6135  0.6830  1.1128  0.7663  10.655  3.0495 8.6638  3.2582 1.991302       4.462654  
1 1 1 -7  35 1  o 23.864  2.3603 5.8899  0.7933  6.7496  1.6782  5.1191  1.5044  25.523  3.2875 22.204  3.3877 3.319532       4.720645  
1 1 1 -7  35 2  o 22.836  2.4372 5.5570  0.7523  6.5626  1.4721  4.5060  1.5384  25.258  2.9141 20.413  3.9074 4.845312       4.874424  
1 1 1 -7  35 3  o 29.543  3.0705 8.9890  1.1981  10.869  3.1954  7.8609  1.9169  31.615  5.0536 27.470  3.4891 4.144464       6.141028  
1 1 1 -7  35 4  o 28.767  2.6484 8.6395  1.0714  10.100  2.3020  7.3684  2.0041  31.043  3.7078 26.490  3.7828 4.552561       5.296894  
1 1 1 -7  35 5  o 53.824  6.8398 38.906  4.9684  65.195  11.699  19.498  8.6362  72.257  8.0953 35.391  11.027 36.86637       13.67957  
1 1 1 -7  35 6  o 26.802  2.6138 7.6404  0.9901  7.9569  1.9853  7.3254  1.9752  27.387  3.6246 26.217  3.7671 1.169514       5.227673  
1 1 1 -7  35 7  o 28.490  3.4837 9.1485  1.3583  10.331  2.6831  7.9360  2.7509  30.856  4.3479 26.123  5.4442 4.732103       6.967318  
1 1 1 -7  35 8  o 13.776  1.8174 1.9056  0.3357  2.9784  0.8539  1.2106  0.5532  16.957  2.5177 10.594  2.6217 6.362857       3.634875  
1 1 1 -7  35 9  o 8.7387  1.7628 0.8133  0.2265  0.8913  0.3834  0.7007  0.5535  9.1279  2.1360 8.3496  2.8048 0.7783537      3.525533  
1 1 1 -7  35 10 o 6.2309  1.6342 0.3210  0.1925  0.3697  0.3627  0.2658  0.4102  6.3607  2.2616 6.1010  2.3596 0.2596760      3.268383  
1 1 1 -7  35 11 o 15.103  2.3828 2.6053  0.4913  2.7125  0.8931  2.4741  1.0923  15.648  2.9615 14.558  3.7337 1.090092       4.765593  
1 1 1 -7  35 12 o 13.098  1.6558 1.7681  0.4338  1.7681  0.4338  ?       ?       13.098  1.6558 ?       ?      ?              ?         
1 1 1 -7  35 13 o 23.768  3.1941 6.4102  0.8782  12.148  3.0020  4.0373  1.2414  29.222  5.3346 18.314  3.5146 10.90820       6.388287  
1 1 1 -7  35 14 o 4.7666  1.0575 0.1880  0.0608  0.4221  0.2411  0.1092  0.0812  6.2209  1.8218 3.3122  1.0743 2.908727       2.114955  
1 1 1 -7  35 15 o 8.6186  1.1732 0.7748  0.1293  1.0482  0.3505  0.6149  0.2050  9.6893  1.8754 7.5479  1.4102 2.141335       2.346447  
1 1 1 -7  35 16 o 11.984  2.7807 2.4105  0.5580  2.7340  1.0664  2.0553  1.1705  13.140  3.8266 10.828  4.0357 2.312457       5.561444  
1 1 1 -7  36 1  o 16.755  2.0316 2.9361  0.4455  2.8708  0.7508  3.0314  1.0958  16.768  2.2387 16.743  3.3909 0.2515793E-01  4.063244  
1 1 1 -7  36 2  o 29.506  3.4619 9.7912  1.3542  10.303  2.4073  9.1331  3.0954  31.095  3.8709 27.918  5.7406 3.177309       6.923761  
1 1 1 -7  36 3  o 14.716  2.1711 2.3376  0.4373  2.3831  0.8701  2.2916  0.8791  14.878  3.0292 14.555  3.1110 0.3230972      4.342155  
1 1 1 -7  36 4  o 41.512  3.2977 19.138  1.7289  30.683  3.9031  9.9578  3.1037  53.772  3.6293 29.252  5.5070 24.51984       6.595380  
1 1 1 -7  36 5  o 23.190  2.2393 5.6273  0.7291  6.6180  1.5117  4.7043  1.4085  25.216  2.9975 21.164  3.3276 4.052193       4.478578  
1 1 1 -7  36 6  o 29.974  4.4078 11.190  1.8329  13.469  3.5393  8.7410  3.8019  34.295  5.1601 25.653  7.1477 8.641993       8.815653  
1 1 1 -7  36 7  o 20.778  2.9072 4.9049  0.8145  5.2362  1.4504  4.4803  1.8580  22.131  3.2768 19.426  4.8032 2.705376       5.814431  
1 1 1 -7  36 8  o 28.267  4.5447 10.488  1.7759  10.439  3.5872  10.536  3.5173  28.112  6.5042 28.423  6.3492 -0.3110561     9.089348  
1 1 1 -7  36 9  o 19.985  3.1605 4.7830  0.8752  5.6444  1.7841  3.9536  1.7178  21.987  4.2073 17.983  4.7175 4.004301       6.321080  
1 1 1 -7  36 10 o 17.708  3.3846 3.9494  0.8668  4.0993  1.7985  3.8099  1.6731  17.968  4.8794 17.448  4.6920 0.5201530      6.769255  
1 1 1 -7  36 11 o 9.3628  1.4781 1.0061  0.1976  1.4013  0.3385  0.4519  0.4747  11.702  1.4465 7.0237  2.5781 4.678136       2.956155  
1 1 1 -7  36 12 f 17.796  3.5668 4.6427  0.9418  4.8487  1.4749  4.2787  2.6059  19.766  3.8688 15.827  5.9933 3.939351       7.133535  
1 1 1 -7  36 13 o 5.1624  1.3335 0.2264  0.1321  0.3540  0.2556  0.0899  0.2733  5.8076  1.9060 4.5172  1.8654 1.290404       2.666953  
1 1 1 -7  36 14 f 15.316  2.4154 2.7357  0.4403  4.6522  1.4317  1.8845  0.6358  18.073  4.0603 12.558  2.6175 5.514548       4.830883  
1 1 1 -7  36 15 o 6.9238  1.8582 0.5042  0.2168  0.4882  0.3018  0.5450  0.7697  6.4968  2.0674 7.3508  3.0884 -0.8540587     3.716451  
1 1 1 -7  37 1  o 16.023  2.3087 2.7307  0.4932  2.3241  0.8480  3.2959  1.1788  14.684  2.9913 17.362  3.5175 -2.678576      4.617400  
1 1 1 -7  37 2  o 11.752  1.4810 1.4571  0.2365  1.7501  0.4625  1.1505  0.4840  13.125  1.7618 10.378  2.3810 2.746289       2.961929  
1 1 1 -7  37 3  o 29.631  3.2981 9.3702  1.2944  7.4493  2.0498  12.661  3.5121  26.194  3.9128 33.068  5.3104 -6.874413      6.596213  
1 1 1 -7  37 4  o 8.7448  1.3159 0.8256  0.1608  1.1055  0.3034  0.5099  0.3422  10.447  1.4522 7.0427  2.1950 3.404088       2.631883  
1 1 1 -7  37 5  o 16.342  2.4041 2.8916  0.5251  2.3703  0.9002  3.6214  1.2603  14.672  3.1580 18.012  3.6258 -3.339985      4.808280  
1 1 1 -7  37 6  o 20.668  3.3729 5.1212  0.9689  5.7687  1.8478  4.4074  2.0372  22.397  4.2781 18.938  5.2156 3.459379       6.745704  
1 1 1 -7  37 7  f 4.7585  1.3162 0.1390  0.1292  0.1947  0.2357  0.0715  0.2858  4.8980  1.8140 4.6190  1.9076 0.2789936      2.632418  
1 1 1 -7  37 8  o 6.2592  1.5776 0.3438  0.1648  0.3934  0.2478  0.2454  0.4918  6.1466  1.8583 6.3718  2.5498 -0.2251930     3.155115  
1 1 1 -7  37 9  o 23.134  4.0057 7.2798  1.2870  7.0184  2.3195  7.6056  2.8912  23.287  5.1191 22.981  6.1625 0.3057461      8.011351  
1 1 1 -7  37 10 o 13.361  2.0392 1.9203  0.3379  1.7508  0.5132  2.2473  0.9893  12.946  1.9819 13.776  3.5645 -0.8297405     4.078363  
1 1 1 -7  37 11 o 8.9658  1.5693 0.9171  0.1822  1.0612  0.2653  0.6007  0.5824  10.171  1.3040 7.7607  2.8550 2.410365       3.138674  
1 1 1 -7  37 12 o 14.955  2.4027 2.8431  0.4880  3.0897  0.8167  2.4771  1.2124  16.619  2.4573 13.291  4.1297 3.327499       4.805459  
1 1 1 -7  37 13 f 11.425  2.4691 1.6714  0.3902  1.4356  0.5720  2.1777  1.2279  10.903  2.6461 11.948  4.1695 -1.045582      4.938238  
1 1 1 -7  37 14 o 11.194  2.1482 1.6855  0.3375  1.7292  0.4992  1.5943  1.0417  12.356  2.0198 10.031  3.7921 2.325594       4.296449  
1 1 1 -7  38 1  f 13.563  2.3389 2.0393  0.4217  2.0908  0.6764  1.9540  1.1203  13.975  2.5112 13.151  3.9467 0.8242111      4.677876  
1 1 1 -7  38 2  o 9.5383  1.3182 0.9423  0.1734  1.4267  0.3895  0.5536  0.3126  11.836  1.6453 7.2401  2.0600 4.596282       2.636421  
1 1 1 -7  38 3  o 20.899  3.4901 5.2525  1.0153  5.8094  2.1151  4.7383  1.9525  21.997  4.9305 19.800  4.9409 2.196098       6.980131  
1 1 1 -7  38 4  o 11.479  1.1940 1.2705  0.1788  0.8311  0.2833  2.0216  0.4843  8.8913  1.6551 14.066  1.7215 -5.174927      2.388061  
1 1 1 -7  38 5  o 18.492  2.5927 3.8511  0.6504  4.6929  1.4365  3.1547  1.1884  20.370  3.6591 16.615  3.6742 3.754681       5.185441  
1 1 1 -7  38 6  o 26.926  4.4562 9.9052  1.6607  12.544  3.7160  7.7728  3.0027  30.231  6.3480 23.621  6.2558 6.610773       8.912460  
1 1 1 -7  38 7  o 13.691  2.1881 2.0939  0.4114  2.5460  0.9159  1.7252  0.7468  15.019  3.1498 12.362  3.0382 2.657126       4.376280  
1 1 1 -7  38 8  o 15.739  2.9867 3.0744  0.6790  2.9034  1.3464  3.2483  1.3697  15.270  4.2532 16.208  4.1943 -0.9374065     5.973402  
1 1 1 -7  38 9  o 15.655  2.5537 2.7868  0.4965  2.3845  0.7495  3.5761  1.4707  14.622  2.6615 16.688  4.3590 -2.066228      5.107324  
1 1 1 -7  38 10 o 14.076  2.6067 2.4222  0.4844  2.3761  0.7156  2.5185  1.4989  14.740  2.4273 13.412  4.6138 1.328575       5.213327  
1 1 1 -7  38 11 o 8.0514  1.6873 0.7386  0.2136  0.9472  0.4104  0.5120  0.4456  9.1036  2.2613 6.9992  2.5049 2.104420       3.374619  
1 1 1 -7  38 12 o 13.591  3.0457 2.8668  0.6549  2.7788  1.2252  2.9678  1.4070  13.608  4.1361 13.574  4.4718 0.3461361E-01  6.091381  
1 1 1 -7  38 13 o 12.961  3.4670 3.8593  0.9161  3.3756  1.2976  5.0205  3.1151  14.129  4.2491 11.792  5.4795 2.337124       6.934002  
1 1 1 -7  39 1  o 14.871  2.1468 2.4163  0.4239  2.3664  0.7137  2.4894  1.0440  15.022  2.3755 14.720  3.5765 0.3022871      4.293561  
1 1 1 -7  39 2  o 11.198  1.5161 1.3243  0.2332  1.8837  0.5123  0.8568  0.4281  13.514  1.8954 8.8822  2.3667 4.631628       3.032158  
1 1 1 -7  39 3  o 9.1789  1.3791 0.9005  0.1702  0.8999  0.2999  0.9014  0.3934  9.2326  1.6870 9.1253  2.1821 0.1072731      2.758117  
1 1 1 -7  39 4  o 12.872  1.7388 1.7953  0.3043  1.6873  0.5762  1.9161  0.6450  12.478  2.3944 13.266  2.5220 -0.7876272     3.477606  
1 1 1 -7  39 5  o 11.146  1.7758 1.3749  0.2700  1.4521  0.4851  1.2779  0.6089  11.608  2.1700 10.683  2.8116 0.9254246      3.551651  
1 1 1 -7  39 6  o 10.678  1.9917 1.2842  0.3052  1.1982  0.5972  1.3742  0.6242  10.318  2.8159 11.038  2.8175 -0.7198772     3.983438  
1 1 1 -7  39 7  o 8.2624  1.7496 0.7117  0.1963  0.7149  0.2820  0.7046  0.6458  8.1533  1.7786 8.3716  3.0134 -0.2182474     3.499197  
1 1 1 -7  39 8  o 15.101  2.7553 2.7570  0.5234  2.5775  0.7535  3.1655  1.7145  15.381  2.4494 14.822  4.9364 0.5583668      5.510659  
1 1 1 -7  39 9  o 4.1933  1.0805 0.1222  0.0912  0.2424  0.1564  -0.0461 0.2187  4.8157  1.4804 3.5710  1.5742 1.244695       2.160953  
1 1 1 -7  39 10 o 14.438  2.6688 2.8029  0.5360  2.7484  0.8900  2.8855  1.3475  14.967  3.0787 13.908  4.3603 1.059219       5.337651  
1 1 1 -7  39 11 o 14.270  4.0858 4.9979  1.3412  6.6017  2.6959  3.4101  2.6691  16.378  6.1207 12.161  5.4140 4.216266       8.171567  
1 1 1 -7  39 12 o 11.834  2.9838 2.5293  0.6530  2.4630  0.9555  2.6724  2.0628  12.913  3.5784 10.755  4.7756 2.158200       5.967555  
1 1 1 -7  40 1  o 16.402  5.1550 3.6353  1.8820  3.6353  1.8820  ?       ?       16.402  5.1550 ?       ?      ?              ?         
1 1 1 -7  40 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -7  40 3  o 15.114  2.7905 2.8055  0.6166  3.3842  1.1633  2.1528  1.3121  17.020  3.5352 13.208  4.3184 3.811855       5.580925  
1 1 1 -7  40 4  o 14.254  2.3855 2.3794  0.4737  2.5588  0.9062  2.1829  0.9926  14.960  3.1299 13.548  3.6008 1.411595       4.770944  
1 1 1 -7  40 5  o 8.9727  1.3746 0.8905  0.1787  1.3279  0.3505  0.4359  0.3644  11.347  1.5445 6.5981  2.2743 4.749361       2.749179  
1 1 1 -7  40 6  o 13.917  3.5225 2.3759  0.9818  2.3759  0.9818  ?       ?       13.917  3.5225 ?       ?      ?              ?         
1 1 1 -7  40 7  o 17.708  3.8161 5.1781  1.1730  7.1274  2.2427  3.0407  2.4593  21.888  5.1944 13.528  5.5918 8.360493       7.632126  
1 1 1 -7  40 8  o 9.8597  1.6771 1.1144  0.2359  1.5340  0.5033  0.7441  0.4442  11.665  2.2373 8.0542  2.4990 3.610973       3.354118  
1 1 1 -7  40 9  o 13.475  2.6725 2.4820  0.5143  2.2075  0.8696  2.8794  1.2587  13.032  3.3251 13.917  4.1849 -0.8847084     5.345000  
1 1 1 -7  40 10 o 15.347  3.9083 5.3857  1.1273  5.8192  2.0746  4.8698  2.4688  16.954  5.4227 13.741  5.6297 3.212950       7.816634  
1 1 1 -7  40 11 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -7  41 1  o 18.642  4.9755 4.9225  1.8903  4.9225  1.8903  ?       ?       18.642  4.9755 ?       ?      ?              ?         
1 1 1 -7  41 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -7  41 3  o 9.6289  1.8773 1.0296  0.2540  1.3350  0.6359  0.8265  0.4230  10.681  2.9019 8.5765  2.3825 2.104842       3.754584  
1 1 1 -7  41 4  o 5.0314  1.0454 0.2450  0.0694  0.1902  0.1022  0.3612  0.2169  4.2462  1.1673 5.8166  1.7347 -1.570369      2.090872  
1 1 1 -7  41 5  o 12.486  2.6442 1.9181  0.4796  3.0436  1.2719  1.2370  0.7699  14.922  4.1263 10.051  3.3079 4.871292       5.288488  
1 1 1 -7  41 6  o 7.3087  1.1318 0.6177  0.1223  0.9309  0.2160  0.2089  0.2819  9.5241  1.1342 5.0934  1.9589 4.430716       2.263528  
1 1 1 -7  41 7  o 9.5247  1.0253 0.9183  0.1302  0.7866  0.2100  1.1333  0.3428  8.7254  1.2036 10.324  1.6603 -1.598619      2.050641  
1 1 1 -7  41 8  o 11.655  2.4514 1.6061  0.5534  1.6061  0.5534  ?       ?       11.655  2.4514 ?       ?      ?              ?         
1 1 1 -7  41 9  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -7  41 10 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -7  42 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -7  42 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -7  42 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -7  42 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -7  42 5  o 3.3696  0.5190 0.1066  0.0307  0.2442  0.0640  -0.0206 0.0591  4.9163  0.6504 1.8228  0.8090 3.093510       1.038015  
1 1 1 -7  42 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -7  42 7  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -7  42 8  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -7  43 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -7  43 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -7  43 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -7  43 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -7  43 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -7  43 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -7  44 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -7  44 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -7  44 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -6  0  1  o 5.2288  3.5860 -0.6327 1.1399  -0.6327 1.1399  -0.6327 1.1399  5.2288  3.5860 5.2288  3.5860 0.000000       0.000000  
1 1 1 -6  0  2  o 239.101 2.4644 573.071 8.3272  566.116 16.792  579.913 16.519  237.653 3.5346 240.549 3.4352 0.000000       0.000000  
1 1 1 -6  0  3  o 369.854 3.1416 1371.32 16.423  1342.83 32.299  1400.79 33.412  365.952 4.4145 373.756 4.4712 0.000000       0.000000  
1 1 1 -6  0  4  o 71.181  2.0134 50.297  1.7308  48.924  2.6083  53.006  5.1449  69.860  1.8698 72.503  3.5665 0.000000       0.000000  
1 1 1 -6  0  5  o 30.232  4.1948 10.370  1.5347  8.4862  3.2922  12.015  2.8748  26.645  7.1636 33.818  4.3669 0.000000       0.000000  
1 1 1 -6  0  6  o 264.488 2.7448 700.621 10.261  685.198 20.372  716.271 20.673  261.552 3.8964 267.424 3.8670 0.000000       0.000000  
1 1 1 -6  0  7  o 93.205  2.4184 86.435  3.1281  79.305  5.5480  95.650  7.1715  88.861  3.1302 97.550  3.6873 0.000000       0.000000  
1 1 1 -6  0  8  o 174.231 3.1522 304.569 7.7544  312.650 15.608  296.590 15.411  176.536 4.4268 171.926 4.4886 0.000000       0.000000  
1 1 1 -6  0  9  f 190.623 3.4163 364.051 9.1813  389.946 19.213  340.351 17.584  197.109 4.8803 184.138 4.7819 0.000000       0.000000  
1 1 1 -6  0  10 o 24.171  1.9158 6.0560  0.6247  5.4659  1.4186  6.5203  1.1163  23.109  3.1046 25.234  2.2456 0.000000       0.000000  
1 1 1 -6  0  11 o 82.428  4.2178 69.304  4.8572  69.018  10.021  69.572  9.4256  82.206  6.1642 82.650  5.7586 0.000000       0.000000  
1 1 1 -6  0  12 f 60.756  3.5690 38.170  2.9655  34.591  6.4102  41.251  5.5186  57.842  5.6396 63.670  4.3756 0.000000       0.000000  
1 1 1 -6  0  13 o 104.068 3.7492 107.337 4.9344  100.836 7.6783  119.027 13.808  100.048 3.8497 108.089 6.4346 0.000000       0.000000  
1 1 1 -6  0  14 o 84.328  3.2911 72.417  3.8471  74.787  7.1237  69.634  8.3639  85.972  4.1639 82.684  5.0978 0.000000       0.000000  
1 1 1 -6  0  15 o 121.432 4.0762 150.764 6.6442  155.428 11.442  144.306 15.846  124.042 4.6260 118.822 6.7128 0.000000       0.000000  
1 1 1 -6  0  16 o 21.534  2.6700 3.9678  0.5532  7.6757  2.3300  2.8133  0.7255  26.474  4.8648 16.593  2.2023 0.000000       0.000000  
1 1 1 -6  0  17 o 124.424 4.1583 156.417 7.0892  165.797 16.632  149.449 12.356  127.411 6.5639 121.437 5.1068 0.000000       0.000000  
1 1 1 -6  0  18 o 107.015 3.6561 116.818 4.9885  115.336 13.261  117.713 7.9967  106.018 6.3002 108.011 3.7114 0.000000       0.000000  
1 1 1 -6  0  19 o 13.191  2.3696 2.0466  0.3866  1.3321  0.6933  2.9472  0.8739  9.8892  3.7500 16.492  2.8979 0.000000       0.000000  
1 1 1 -6  0  20 o 14.702  2.4937 2.4209  0.3943  2.6676  1.1538  2.2928  0.5991  14.488  4.5491 14.915  2.0445 0.000000       0.000000  
1 1 1 -6  0  21 o 85.081  3.8650 76.434  4.5431  77.710  10.097  75.390  8.2592  85.279  5.9792 84.883  4.8991 0.000000       0.000000  
1 1 1 -6  0  22 o 29.832  1.9818 9.0975  1.1718  9.0975  1.1718  9.0975  1.1718  29.832  1.9818 29.832  1.9818 0.000000       0.000000  
1 1 1 -6  0  23 o 4.1635  2.5430 0.1739  0.3928  0.1739  0.3928  0.1739  0.3928  4.1635  2.5430 4.1635  2.5430 0.000000       0.000000  
1 1 1 -6  0  24 o 3.7984  2.4057 0.0879  0.3836  0.0879  0.3836  0.0879  0.3836  3.7984  2.4057 3.7984  2.4057 0.000000       0.000000  
1 1 1 -6  0  25 o 22.695  4.3195 6.3504  1.7597  6.3504  1.7597  6.3504  1.7597  22.695  4.3195 22.695  4.3195 0.000000       0.000000  
1 1 1 -6  0  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -6  1  1  o 133.023 1.9653 177.475 3.5609  176.446 8.4391  178.226 6.1602  132.644 3.1811 133.401 2.3089 -0.7567444     3.930689  
1 1 1 -6  1  2  o 148.544 2.5208 223.621 4.5325  214.429 13.115  228.476 6.9262  146.040 4.4902 151.048 2.2927 -5.007751      5.041642  
1 1 1 -6  1  3  o 191.467 2.3922 366.452 5.8633  371.906 15.832  363.244 9.3120  192.476 4.1126 190.459 2.4446 2.016556       4.784343  
1 1 1 -6  1  4  o 8.3694  1.5822 0.6788  0.2183  1.2188  0.4357  0.1366  0.4375  10.855  2.0808 5.8835  2.3840 4.971940       3.164357  
1 1 1 -6  1  5  f 162.956 1.5192 265.901 3.4764  262.965 7.4374  268.478 6.5276  162.103 2.2940 163.808 1.9924 -1.704880      3.038497  
1 1 1 -6  1  6  o 84.671  1.8656 71.743  2.2042  71.867  4.8710  71.641  4.0260  84.731  2.8744 84.611  2.3791 0.1195679      3.731271  
1 1 1 -6  1  7  o 45.567  2.1090 20.624  1.3479  18.539  2.4543  23.164  2.9898  43.035  2.8516 48.099  3.1080 -5.064632      4.217947  
1 1 1 -6  1  8  o 228.290 2.0496 521.525 6.6108  530.673 13.631  512.910 12.836  230.227 2.9604 226.352 2.8354 3.875000       4.099199  
1 1 1 -6  1  9  o 87.753  2.3044 76.629  2.7622  73.888  4.7436  80.450  6.6132  85.907  2.7609 89.599  3.6904 -3.691704      4.608888  
1 1 1 -6  1  10 o 113.897 4.7391 130.622 5.9753  130.935 19.794  130.488 8.5592  113.699 8.7045 114.095 3.7509 -0.3959503     9.478262  
1 1 1 -6  1  11 o 97.264  2.6270 95.092  3.5744  92.874  7.7482  96.992  6.6354  96.180  4.0280 98.347  3.3734 -2.167030      5.254000  
1 1 1 -6  1  12 o 79.956  2.2301 64.078  2.3927  64.631  5.8965  63.701  4.0265  80.193  3.6764 79.719  2.5255 0.4742355      4.460289  
1 1 1 -6  1  13 o 130.531 2.1993 170.971 4.0454  169.516 7.6928  172.585 8.5320  129.970 2.9595 131.093 3.2542 -1.123352      4.398647  
1 1 1 -6  1  14 o 81.534  2.8489 67.037  3.2788  65.781  6.2995  68.400  6.8377  80.762  3.9000 82.307  4.1538 -1.544968      5.697752  
1 1 1 -6  1  15 o 47.256  1.4215 22.367  0.9467  22.701  1.9985  22.066  1.7986  47.587  2.0999 46.926  1.9164 0.6607628      2.842919  
1 1 1 -6  1  16 o 71.463  1.4417 51.123  1.4545  53.256  3.0426  49.169  2.7866  72.885  2.0872 70.041  1.9893 2.844360       2.883364  
1 1 1 -6  1  17 o 124.037 2.8084 153.332 4.7139  167.571 11.674  143.688 7.9064  128.616 4.5384 119.458 3.3093 9.158325       5.616839  
1 1 1 -6  1  18 f 81.301  2.0478 66.540  2.3545  67.012  4.7063  66.068  4.7116  81.592  2.8841 81.010  2.9080 0.5815811      4.095678  
1 1 1 -6  1  19 o 63.805  1.6930 41.022  1.4988  40.830  3.3708  41.176  2.6988  63.620  2.6491 63.991  2.1087 -0.3708801     3.385964  
1 1 1 -6  1  20 o 64.880  1.7544 42.299  1.5796  39.882  2.7950  45.442  3.6325  62.841  2.2239 66.918  2.7142 -4.077007      3.508892  
1 1 1 -6  1  21 o 26.606  1.0902 7.1198  0.4096  7.5668  0.8534  6.7073  0.7877  27.405  1.5571 25.806  1.5262 1.599573       2.180324  
1 1 1 -6  1  22 f 21.125  1.1402 4.4579  0.3327  5.0010  0.7853  4.0588  0.5772  22.200  1.7687 20.049  1.4395 2.151176       2.280465  
1 1 1 -6  1  23 o 21.124  1.4287 4.4951  0.4067  5.1237  1.0269  4.0829  0.6735  22.234  2.3094 20.013  1.6825 2.220362       2.857327  
1 1 1 -6  1  24 o 25.994  1.7820 7.2630  0.6474  6.0764  1.2964  8.4466  1.2932  23.713  2.7335 28.276  2.2868 -4.563282      3.563942  
1 1 1 -6  1  25 o 20.963  2.7109 5.6587  0.7426  6.1782  1.3022  4.9691  1.7281  23.265  2.7986 18.660  4.6436 4.605330       5.421710  
1 1 1 -6  1  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -6  2  1  o 179.058 1.9051 321.242 4.8239  316.826 9.5815  325.720 9.7149  177.819 2.6942 180.297 2.6941 -2.478546      3.810119  
1 1 1 -6  2  2  o 184.244 2.3358 340.061 5.8214  342.517 14.086  338.331 9.9217  184.725 3.8127 183.764 2.6996 0.9603271      4.671682  
1 1 1 -6  2  3  o 180.783 2.3277 327.389 5.7472  328.992 13.576  326.212 9.9664  181.103 3.7481 180.463 2.7614 0.6401978      4.655471  
1 1 1 -6  2  4  o 68.935  1.3195 47.520  1.2305  47.718  2.9748  47.379  2.0986  69.052  2.1540 68.819  1.5247 0.2324677      2.639051  
1 1 1 -6  2  5  o 170.193 2.3419 289.398 5.2939  293.474 13.356  286.722 8.7701  171.135 3.9021 169.252 2.5908 1.882721       4.683897  
1 1 1 -6  2  6  o 249.082 2.5917 620.498 9.1127  649.704 19.096  593.839 17.431  254.670 3.7491 243.494 3.5793 11.17616       5.183394  
1 1 1 -6  2  7  o 93.986  2.6039 88.513  3.3942  88.284  7.6530  88.695  6.0995  93.858  4.0769 94.114  3.2405 -0.2556076     5.207845  
1 1 1 -6  2  8  o 294.803 3.0733 869.907 12.266  863.112 20.916  879.543 29.658  293.536 3.5628 296.070 5.0087 -2.533844      6.146549  
1 1 1 -6  2  9  o 139.841 2.2963 196.113 4.5151  192.000 9.5551  199.798 8.5598  138.434 3.4511 141.248 3.0301 -2.813675      4.592580  
1 1 1 -6  2  10 o 139.857 2.2445 196.217 4.4227  201.909 8.5149  190.066 9.2024  141.984 2.9985 137.731 3.3407 4.253128       4.489075  
1 1 1 -6  2  11 o 95.887  2.2497 92.094  3.0467  89.551  5.8778  94.831  6.3256  94.519  3.1093 97.255  3.2521 -2.735794      4.499314  
1 1 1 -6  2  12 o 112.398 2.5652 126.751 3.9743  128.579 9.1801  125.355 7.0084  113.041 4.0605 111.754 3.1356 1.286499       5.130323  
1 1 1 -6  2  13 o 76.116  2.3993 58.462  2.5274  60.456  4.5696  55.995  5.6553  77.618  2.9437 74.615  3.7897 3.003387       4.798621  
1 1 1 -6  2  14 o 88.750  2.3028 79.395  2.8225  77.936  6.4115  80.542  5.0422  87.954  3.6448 89.546  2.8154 -1.591934      4.605527  
1 1 1 -6  2  15 o 59.090  1.9009 34.966  1.5400  34.413  2.6807  35.712  3.6193  58.576  2.2882 59.605  3.0361 -1.029305      3.801814  
1 1 1 -6  2  16 f 64.713  1.8848 42.108  1.6851  41.589  3.8325  42.514  3.0074  64.324  2.9791 65.102  2.3098 -0.7784653     3.769627  
1 1 1 -6  2  17 o 50.869  1.3288 25.896  0.9543  24.792  1.8275  27.103  1.9972  49.738  1.8372 51.999  1.9204 -2.261433      2.657645  
1 1 1 -6  2  18 o 20.092  1.1725 3.7490  0.3063  2.8169  0.4697  5.4969  0.8808  16.771  1.4003 23.413  1.8809 -6.642176      2.344966  
1 1 1 -6  2  19 o 44.285  1.2050 19.748  0.7483  20.645  1.4164  18.744  1.5864  45.367  1.5611 43.202  1.8360 2.164463       2.409925  
1 1 1 -6  2  20 o 75.772  2.0761 60.266  2.0490  67.580  3.4869  49.844  4.9688  81.833  2.1305 69.712  3.5638 12.12124       4.152107  
1 1 1 -6  2  21 o 76.567  2.8840 61.678  3.1208  64.896  6.3074  58.527  6.1770  78.605  4.0121 74.529  4.1440 4.076271       5.768023  
1 1 1 -6  2  22 o 19.233  1.1845 3.7717  0.3189  4.3731  0.6371  3.1689  0.6386  20.798  1.5317 17.667  1.8072 3.131174       2.369015  
1 1 1 -6  2  23 o 15.037  1.0812 2.1953  0.2178  2.8995  0.5763  1.7675  0.3501  16.859  1.7093 13.215  1.3245 3.643951       2.162357  
1 1 1 -6  2  24 f 16.281  1.6325 3.0248  0.3297  1.6766  0.6902  4.2581  0.6314  12.192  2.8739 20.370  1.5497 -8.177909      3.265087  
1 1 1 -6  2  25 o 20.326  2.0658 4.8393  0.5585  3.4358  1.0834  6.3325  1.1526  16.727  3.3568 23.925  2.4088 -7.197996      4.131619  
1 1 1 -6  2  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -6  3  1  o 119.682 1.8465 143.507 3.1217  144.041 6.0822  142.945 6.4133  119.916 2.5360 119.447 2.6846 0.4690323      3.693021  
1 1 1 -6  3  2  o 61.128  1.2051 37.390  1.0417  38.245  2.0998  36.549  2.0672  61.821  1.6983 60.434  1.7103 1.387077       2.410230  
1 1 1 -6  3  3  o 132.207 1.7093 174.958 3.1951  180.870 6.4838  169.214 6.2992  134.409 2.4120 130.005 2.4227 4.403793       3.418618  
1 1 1 -6  3  4  o 345.123 2.1000 1192.75 10.250  1192.96 20.421  1192.54 20.577  345.155 2.9583 345.090 2.9814 0.6527710E-01  4.200066  
1 1 1 -6  3  5  f 131.799 1.8581 174.212 3.4537  162.102 6.9889  186.044 6.8277  127.256 2.7460 136.342 2.5039 -9.085442      3.716182  
1 1 1 -6  3  6  o 188.098 2.5753 355.328 6.3462  350.228 16.289  358.582 10.397  186.923 4.3572 189.274 2.7465 -2.350571      5.150565  
1 1 1 -6  3  7  o 210.409 2.6072 441.383 6.7444  450.576 19.468  436.510 10.320  211.974 4.5920 208.845 2.4706 3.129669       5.214456  
1 1 1 -6  3  8  o 178.732 2.8641 320.616 7.0686  316.473 16.101  323.859 12.600  177.651 4.5316 179.812 3.5038 -2.160782      5.728129  
1 1 1 -6  3  9  o 145.335 2.8867 214.039 5.6261  199.554 13.514  224.371 9.6391  141.003 4.7919 149.665 3.2202 -8.661987      5.773424  
1 1 1 -6  3  10 o 178.868 2.4168 320.879 6.1019  312.703 12.532  328.637 11.893  176.631 3.5474 181.105 3.2833 -4.473938      4.833677  
1 1 1 -6  3  11 o 44.233  1.5889 19.487  0.9584  20.253  2.2975  18.938  1.6443  44.967  2.5547 43.499  1.8900 1.467766       3.177815  
1 1 1 -6  3  12 o 24.792  1.4929 6.1593  0.5158  7.8390  1.1008  4.6782  0.9706  27.977  1.9673 21.608  2.2460 6.369219       2.985737  
1 1 1 -6  3  13 o 41.285  1.4825 17.069  0.8653  16.539  1.6973  17.620  1.7653  40.633  2.0886 41.938  2.1047 -1.305882      2.965079  
1 1 1 -6  3  14 o 41.854  1.2988 17.432  0.7626  15.929  1.3927  19.251  1.6857  39.877  1.7462 43.831  1.9230 -3.953968      2.597549  
1 1 1 -6  3  15 o 112.062 2.7164 125.205 4.1168  134.932 10.171  118.590 6.9163  115.533 4.4016 108.590 3.1846 6.943169       5.432841  
1 1 1 -6  3  16 o 67.012  1.6480 45.138  1.5556  46.983  3.0058  43.159  3.2241  68.446  2.1957 65.578  2.4582 2.868202       3.296076  
1 1 1 -6  3  17 o 49.408  1.3223 24.442  0.9229  25.414  1.9147  23.538  1.7817  50.353  1.9013 48.463  1.8382 1.889828       2.644600  
1 1 1 -6  3  18 o 128.867 3.3139 168.984 5.9373  168.449 13.258  169.418 10.753  128.450 5.1608 129.285 4.1586 -0.8346710     6.627764  
1 1 1 -6  3  19 o 54.804  1.2593 30.156  0.9760  29.820  1.9358  30.499  1.9684  54.496  1.7761 55.112  1.7858 -0.6158714     2.518653  
1 1 1 -6  3  20 o 50.387  1.2947 25.553  0.9212  25.279  1.7807  25.847  1.9086  50.117  1.7765 50.656  1.8839 -0.5390892     2.589396  
1 1 1 -6  3  21 o 13.012  1.4234 1.7122  0.2529  2.1796  0.5753  1.3455  0.4513  14.674  1.9603 11.351  2.0643 3.322954       2.846717  
1 1 1 -6  3  22 o 48.956  1.9169 24.789  1.2679  24.707  3.0529  24.848  2.1686  48.612  3.1401 49.300  2.1994 -0.6875839     3.833735  
1 1 1 -6  3  23 o 41.195  6.9553 29.741  4.1393  26.454  9.2438  32.406  7.4960  34.836  11.462 47.553  7.8817 -12.71769      13.91053  
1 1 1 -6  3  24 o 38.614  2.4062 16.885  1.2909  15.781  2.7905  17.836  2.4021  36.924  3.7787 40.304  2.9800 -3.380535      4.812354  
1 1 1 -6  3  25 o 15.123  1.5843 2.4617  0.3335  2.9949  0.7732  2.0572  0.5865  16.477  2.3463 13.770  2.1295 2.706975       3.168564  
1 1 1 -6  3  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -6  4  1  o 193.663 1.7122 375.560 4.6890  382.194 9.4475  369.023 9.3096  195.362 2.4180 191.965 2.4248 3.396652       3.424356  
1 1 1 -6  4  2  o 97.272  1.8063 94.445  2.4731  100.296 5.3239  89.369  4.6186  100.071 2.6601 94.474  2.4444 5.597008       3.612599  
1 1 1 -6  4  3  o 27.724  1.9066 7.6369  0.7380  7.0778  1.3243  8.3406  1.6668  26.589  2.4902 28.858  2.8879 -2.268959      3.813289  
1 1 1 -6  4  4  o 263.485 1.8992 694.970 7.0767  701.760 14.202  688.226 14.105  264.768 2.6819 262.201 2.6898 2.566467       3.798370  
1 1 1 -6  4  5  o 129.781 1.8040 167.852 3.2820  177.913 7.2292  159.486 6.0107  133.321 2.7112 126.242 2.3806 7.079124       3.608058  
1 1 1 -6  4  6  o 181.275 2.2139 329.088 5.5793  328.263 12.480  329.756 10.090  181.046 3.4467 181.504 2.7796 -0.4583130     4.427841  
1 1 1 -6  4  7  f 102.330 1.9326 103.725 2.7351  96.188  4.7771  113.821 6.3986  98.037  2.4364 106.623 3.0006 -8.586388      3.865177  
1 1 1 -6  4  8  o 63.713  3.4677 0.0000  0.0000  ?       ?       40.660  4.4188  ?       ?      63.713  3.4677 ?              ?         
1 1 1 -6  4  9  o 98.863  2.5001 97.866  3.3835  98.428  7.9473  97.450  5.8919  99.081  4.0105 98.645  2.9864 0.4358521      5.000268  
1 1 1 -6  4  10 o 237.731 3.3599 566.252 9.7801  572.414 28.298  562.998 14.945  238.420 5.9345 237.042 3.1524 1.377762       6.719860  
1 1 1 -6  4  11 o 109.506 2.2456 118.838 3.4108  132.596 7.9331  108.461 5.9834  114.976 3.4499 104.035 2.8757 10.94096       4.491223  
1 1 1 -6  4  12 o 65.589  2.3779 43.155  2.2029  46.123  4.5794  40.403  4.2447  67.758  3.3792 63.421  3.3465 4.337799       4.755859  
1 1 1 -6  4  13 o 170.135 3.2697 286.511 7.3373  318.307 19.279  266.976 11.845  177.324 5.4362 162.947 3.6347 14.37782       6.539387  
1 1 1 -6  4  14 o 11.517  1.4953 1.3442  0.2347  0.8652  0.4226  1.9422  0.5276  9.1119  2.3140 13.922  1.8947 -4.810528      2.990695  
1 1 1 -6  4  15 o 138.093 1.9310 191.799 3.6895  188.908 8.3453  194.090 6.6133  137.090 3.0437 139.097 2.3772 -2.007187      3.862080  
1 1 1 -6  4  16 o 80.002  2.0289 63.503  2.2065  69.414  5.4077  59.429  3.7275  83.049  3.2557 76.954  2.4219 6.095352       4.057761  
1 1 1 -6  4  17 o 26.213  1.2078 6.8628  0.4457  6.4930  0.8328  7.2884  0.9588  25.458  1.6355 26.968  1.7776 -1.509970      2.415515  
1 1 1 -6  4  18 o 65.760  1.3932 43.341  1.2829  42.966  2.3670  43.786  2.8012  65.465  1.8079 66.055  2.1204 -0.5902023     2.786466  
1 1 1 -6  4  19 o 30.311  1.2876 9.1818  0.5490  10.066  1.1920  8.4272  1.0178  31.652  1.8830 28.971  1.7567 2.681496       2.575233  
1 1 1 -6  4  20 o 52.878  1.3588 28.169  1.0133  28.051  1.9401  28.298  2.1210  52.779  1.8379 52.976  2.0019 -0.1977310     2.717616  
1 1 1 -6  4  21 o 40.178  1.6354 16.231  0.8727  17.398  2.2353  15.483  1.4318  41.220  2.7114 39.136  1.8292 2.084198       3.270745  
1 1 1 -6  4  22 o 36.391  2.3220 13.912  0.9459  13.795  3.0410  13.965  1.3730  35.700  4.2591 37.082  1.8514 -1.381657      4.644061  
1 1 1 -6  4  23 o 42.347  2.2641 19.334  1.2385  18.725  3.1981  19.719  2.0213  41.115  3.8893 43.579  2.3192 -2.464008      4.528235  
1 1 1 -6  4  24 o 23.837  1.3863 5.8854  0.4644  6.6657  1.0165  5.2289  0.8551  25.255  2.0124 22.418  1.9073 2.837719       2.772662  
1 1 1 -6  4  25 o 16.666  1.9649 3.2783  0.4335  2.5953  0.9304  3.8743  0.8117  14.472  3.2883 18.860  2.1519 -4.388680      3.929858  
1 1 1 -6  4  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -6  5  1  o 197.833 1.6846 392.013 4.7069  398.224 9.1970  385.503 9.6412  199.445 2.3056 196.219 2.4567 3.225952       3.369214  
1 1 1 -6  5  2  o 243.295 1.7761 592.498 6.1067  586.786 11.912  598.506 12.530  242.098 2.4602 244.492 2.5624 -2.393753      3.552291  
1 1 1 -6  5  3  o 164.952 1.4120 272.148 3.2888  268.613 6.3500  275.946 6.8223  163.845 1.9378 166.060 2.0542 -2.215134      2.823954  
1 1 1 -6  5  4  f 211.288 1.6634 446.620 4.9661  440.941 9.6626  452.625 10.217  209.910 2.3016 212.666 2.4022 -2.755905      3.326841  
1 1 1 -6  5  5  o 343.388 2.0975 1180.40 10.185  1170.53 20.222  1190.42 20.521  341.941 2.9570 344.833 2.9756 -2.891968      4.194974  
1 1 1 -6  5  6  o 186.406 2.0932 348.151 5.5020  340.820 11.421  354.964 10.616  184.502 3.0952 188.311 2.8187 -3.808884      4.186335  
1 1 1 -6  5  7  o 116.071 2.2487 135.075 3.6785  138.647 7.0896  131.223 7.6456  117.676 3.0123 114.466 3.3397 3.210228       4.497497  
1 1 1 -6  5  8  o 209.355 2.3775 438.296 7.0243  420.957 13.406  457.379 14.755  205.021 3.2695 213.689 3.4526 -8.667435      4.754993  
1 1 1 -6  5  9  o 7.4325  2.0691 0.3088  0.3183  0.3402  0.6632  0.2798  0.6119  7.6356  2.9905 7.2293  2.8603 0.4063678      4.138196  
1 1 1 -6  5  10 o 112.769 2.9873 126.861 4.4795  131.693 11.355  123.712 7.3977  114.448 4.9609 111.090 3.3296 3.357414       5.974683  
1 1 1 -6  5  11 o 135.112 2.5229 182.858 4.6623  185.307 11.000  181.055 8.0923  135.830 4.0491 134.394 3.0107 1.436142       5.045704  
1 1 1 -6  5  12 o 46.165  1.8401 21.291  1.1084  21.724  2.8985  21.023  1.7948  46.515  3.1156 45.814  1.9588 0.7011757      3.680222  
1 1 1 -6  5  13 o 75.064  2.5830 56.788  2.6935  55.618  5.9998  57.741  4.8879  74.312  4.0369 75.815  3.2236 -1.502296      5.166027  
1 1 1 -6  5  14 o 72.540  2.1259 52.273  2.1143  57.154  5.0697  48.781  3.6268  75.367  3.3634 69.714  2.6012 5.652527       4.251868  
1 1 1 -6  5  15 o 106.555 2.0029 112.219 2.3246  118.567 7.9997  109.618 3.2768  108.483 3.6871 104.628 1.5659 3.854591       4.005818  
1 1 1 -6  5  16 o 89.913  3.1574 82.863  3.3084  78.871  10.053  84.821  4.9313  87.931  5.7165 91.896  2.6831 -3.964470      6.314854  
1 1 1 -6  5  17 o 121.989 2.1827 149.646 3.4647  149.121 5.6112  150.495 9.0573  121.889 2.3018 122.089 3.7093 -0.1998291     4.365444  
1 1 1 -6  5  18 o 61.577  1.3373 38.285  1.1467  40.950  2.1389  35.204  2.4719  63.922  1.6730 59.232  2.0867 4.690693       2.674546  
1 1 1 -6  5  19 o 40.519  1.0891 16.262  0.6097  14.861  1.0590  18.165  1.4371  38.500  1.3754 42.538  1.6892 -4.037655      2.178298  
1 1 1 -6  5  20 o 28.784  1.2879 8.2911  0.5211  7.4519  0.9611  9.2854  1.1385  27.209  1.7661 30.360  1.8751 -3.150955      2.575812  
1 1 1 -6  5  21 o 27.932  1.2072 7.8453  0.4492  8.0441  1.1290  7.7139  0.7461  28.174  2.0037 27.690  1.3472 0.4840641      2.414455  
1 1 1 -6  5  22 o 6.1854  1.8245 0.1392  0.2254  0.0697  0.7317  0.1702  0.3257  7.0542  2.9897 5.3167  2.0921 1.737496       3.648933  
1 1 1 -6  5  23 o 14.177  1.3642 2.0621  0.2711  2.1008  0.5902  2.0292  0.5014  14.272  2.0677 14.082  1.7801 0.1894531      2.728391  
1 1 1 -6  5  24 o 11.519  1.8482 1.4614  0.2843  1.5502  0.6979  1.4005  0.4796  11.668  2.9798 11.370  2.1874 0.2988520      3.696487  
1 1 1 -6  5  25 o 9.6830  1.9440 1.0502  0.2410  1.2475  0.8100  0.9666  0.3430  10.005  3.3930 9.3612  1.8983 0.6435938      3.887958  
1 1 1 -6  5  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -6  6  1  o 65.788  0.9875 43.314  0.9137  42.970  1.9396  43.621  1.7274  65.539  1.4797 66.036  1.3079 -0.4973907     1.974903  
1 1 1 -6  6  2  o 298.676 2.0810 893.306 8.7897  888.438 17.468  898.236 17.693  297.859 2.9322 299.494 2.9538 -1.634857      4.162047  
1 1 1 -6  6  3  o 22.198  1.4764 4.9195  0.4626  5.3030  0.9723  4.5715  0.8823  23.021  2.1119 21.375  2.0638 1.646357       2.952873  
1 1 1 -6  6  4  o 286.593 2.0207 821.099 8.1758  788.993 15.664  856.151 17.102  280.748 2.7897 292.438 2.9240 -11.68991      4.041369  
1 1 1 -6  6  5  o 187.095 1.9977 350.538 5.2802  344.421 10.775  356.415 10.354  185.488 2.9046 188.701 2.7434 -3.212769      3.995370  
1 1 1 -6  6  6  o 136.530 1.8839 186.592 3.6368  182.078 7.2543  191.129 7.2931  134.874 2.6893 138.187 2.6388 -3.313812      3.767743  
1 1 1 -6  6  7  o 57.286  1.5646 32.705  1.2625  35.757  2.7114  30.045  2.3627  59.776  2.2680 54.796  2.1559 4.979671       3.129180  
1 1 1 -6  6  8  o 82.439  2.5797 68.042  3.0027  69.638  6.2496  66.566  5.7796  83.365  3.7483 81.513  3.5452 1.851036       5.159305  
1 1 1 -6  6  9  o 70.350  2.5265 49.618  2.5117  47.961  5.0626  51.249  4.9849  69.181  3.6590 71.519  3.4850 -2.338493      5.053038  
1 1 1 -6  6  10 o 88.431  2.3476 77.159  2.6283  83.084  7.3649  73.872  4.0866  90.972  4.0479 85.891  2.3790 5.081429       4.695211  
1 1 1 -6  6  11 o 89.368  2.3331 80.086  2.9470  78.504  5.7486  81.750  6.0468  88.467  3.2490 90.269  3.3493 -1.801796      4.666258  
1 1 1 -6  6  12 f 8.8083  1.9178 0.6697  0.2371  1.3015  0.7245  0.3624  0.3524  11.221  3.1182 6.3957  2.2334 4.825319       3.835555  
1 1 1 -6  6  13 o 40.225  1.7658 16.248  0.9552  16.123  2.3302  16.334  1.6188  40.073  2.9075 40.377  2.0046 -0.3039246     3.531574  
1 1 1 -6  6  14 o 71.924  1.8451 50.564  1.7460  58.277  4.6608  45.944  2.7919  76.145  3.0605 67.703  2.0619 8.441666       3.690255  
1 1 1 -6  6  15 o 102.218 2.4102 105.081 3.4821  108.454 7.1542  101.883 6.7840  103.808 3.4459 100.628 3.3708 3.180222       4.820404  
1 1 1 -6  6  16 o 83.096  2.1812 69.467  2.5502  69.265  5.4096  69.647  4.8245  82.953  3.2606 83.239  2.8980 -0.2857285     4.362342  
1 1 1 -6  6  17 o 20.427  1.1987 4.1176  0.3380  4.6961  0.8025  3.6965  0.5841  21.644  1.8538 19.210  1.5202 2.433283       2.397377  
1 1 1 -6  6  18 o 67.924  1.4665 46.257  1.4049  45.344  2.6806  47.263  2.9523  67.230  1.9936 68.619  2.1512 -1.389236      2.932948  
1 1 1 -6  6  19 o 76.237  1.6879 58.637  1.8141  57.203  3.7660  59.970  3.5003  75.308  2.5004 77.166  2.2680 -1.858612      3.375798  
1 1 1 -6  6  20 o 34.807  1.7377 12.233  0.8196  12.514  1.9827  12.035  1.3971  35.076  2.8263 34.539  2.0225 0.5363464      3.475394  
1 1 1 -6  6  21 o 18.163  1.7489 3.3960  0.3410  3.4580  1.1230  3.3690  0.4897  18.028  3.2317 18.299  1.3380 -0.2717934     3.497773  
1 1 1 -6  6  22 o 43.178  1.7241 19.172  0.9672  19.091  2.5176  19.222  1.5706  42.842  2.9382 43.515  1.8047 -0.6728859     3.448164  
1 1 1 -6  6  23 o 51.590  2.7526 29.427  1.8945  31.192  4.7350  28.249  3.1581  51.860  4.5652 51.320  3.0768 0.5394478      5.505294  
1 1 1 -6  6  24 o 14.192  1.5759 2.2916  0.2818  1.3995  0.6150  3.0458  0.5200  11.151  2.7673 17.233  1.5086 -6.082415      3.151814  
1 1 1 -6  6  25 o 24.531  3.3060 8.6862  1.0004  8.3169  2.6313  8.9127  1.6140  21.528  5.9269 27.534  2.9309 -6.005531      6.611971  
1 1 1 -6  6  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -6  7  1  o 136.351 1.7315 186.103 3.3374  193.691 6.7257  178.629 6.6248  139.112 2.4174 133.591 2.4795 5.521317       3.462906  
1 1 1 -6  7  2  o 174.896 1.7784 306.078 4.3632  305.001 8.1202  307.328 9.4307  174.576 2.3257 175.217 2.6911 -0.6417694     3.556830  
1 1 1 -6  7  3  o 121.767 1.7731 148.412 3.0527  146.031 6.1277  150.777 6.0834  120.792 2.5365 122.741 2.4781 -1.949715      3.546108  
1 1 1 -6  7  4  o 307.341 2.7269 946.208 11.850  932.423 23.373  960.385 24.037  305.075 3.8307 309.608 3.8819 -4.532867      5.453729  
1 1 1 -6  7  5  o 42.849  1.7650 18.366  1.0673  16.570  2.0720  20.273  2.2009  40.690  2.5461 45.009  2.4450 -4.318710      3.529936  
1 1 1 -6  7  6  o 250.030 1.9371 625.274 6.8319  637.586 14.342  614.073 13.047  252.370 2.8414 247.691 2.6337 4.678680       3.874274  
1 1 1 -6  7  7  o 92.816  1.6091 86.067  2.0548  87.242  4.7728  85.179  3.6082  93.362  2.5560 92.269  1.9553 1.093582       3.218146  
1 1 1 -6  7  8  o 85.565  2.2388 73.112  2.6568  75.215  6.0500  71.465  4.7371  86.644  3.4913 84.485  2.8035 2.158943       4.477603  
1 1 1 -6  7  9  o 159.438 2.2569 254.600 5.0883  249.263 10.073  260.049 10.283  157.749 3.1927 161.126 3.1909 -3.377045      4.513849  
1 1 1 -6  7  10 o 54.525  1.8266 29.778  1.4084  29.726  2.7965  29.831  2.8373  54.477  2.5666 54.572  2.5995 -0.9507751E-01 3.653112  
1 1 1 -6  7  11 o 44.392  1.5627 19.735  0.9769  19.691  1.8537  19.785  2.0654  44.343  2.0902 44.441  2.3237 -0.9829330E-01 3.125454  
1 1 1 -6  7  12 o 80.727  2.1313 64.665  2.3103  61.475  3.8407  69.480  5.7977  78.308  2.4523 83.145  3.4865 -4.836929      4.262554  
1 1 1 -6  7  13 o 130.495 2.9519 169.995 5.2142  182.811 12.846  161.240 8.7765  134.407 4.7789 126.583 3.4667 7.824089       5.903864  
1 1 1 -6  7  14 o 24.758  1.6286 6.0977  0.5221  6.3534  1.3935  5.9446  0.8349  25.153  2.7700 24.362  1.7134 0.7912846      3.257140  
1 1 1 -6  7  15 o 44.164  1.7034 19.592  0.9708  19.452  2.5664  19.678  1.5615  44.005  2.9160 44.323  1.7615 -0.3178596     3.406759  
1 1 1 -6  7  16 o 14.588  1.6795 2.2765  0.3194  1.4644  0.6714  3.0131  0.6090  11.835  2.8635 17.342  1.7560 -5.506989      3.359046  
1 1 1 -6  7  17 o 41.826  1.1263 17.482  0.6646  19.271  1.4000  15.866  1.2651  43.857  1.5960 39.795  1.5896 4.061787       2.252563  
1 1 1 -6  7  18 o 20.827  1.5190 4.3695  0.4384  3.1682  0.8257  5.7294  0.9346  17.757  2.3249 23.896  1.9556 -6.138739      3.037994  
1 1 1 -6  7  19 o 67.351  1.5506 45.784  1.4537  46.846  2.6591  44.504  3.2068  68.262  1.9477 66.439  2.4133 1.823135       3.101248  
1 1 1 -6  7  20 o 35.322  1.2331 12.542  0.6127  12.877  1.3130  12.249  1.1489  35.750  1.8364 34.894  1.6463 0.8567009      2.466286  
1 1 1 -6  7  21 o 19.940  1.6450 3.9038  0.3925  4.5150  1.2206  3.6142  0.5785  20.944  2.9140 18.935  1.5276 2.009264       3.290087  
1 1 1 -6  7  22 o 18.775  1.5110 3.5866  0.3530  3.6756  0.9970  3.5379  0.5464  18.842  2.6457 18.709  1.4604 0.1330948      3.021960  
1 1 1 -6  7  23 o 30.356  1.7223 9.6863  0.6966  9.4728  1.7129  9.8327  1.1740  29.801  2.8738 30.911  1.8991 -1.109676      3.444601  
1 1 1 -6  7  24 o 6.9822  1.6625 0.4707  0.1725  0.5673  0.5357  0.4248  0.2544  7.6319  2.7448 6.3326  1.8765 1.299279       3.324989  
1 1 1 -6  7  25 o 10.533  1.7545 1.2721  0.2316  1.2588  0.6984  1.2788  0.3465  10.044  3.1372 11.022  1.5720 -0.9785271     3.509025  
1 1 1 -6  7  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -6  8  1  o 126.601 1.7134 160.415 3.0577  160.185 6.4100  160.625 5.8467  126.510 2.5334 126.693 2.3074 -0.1830826     3.426711  
1 1 1 -6  8  2  o 69.301  1.2218 48.078  1.1949  48.973  2.3187  47.127  2.4655  69.968  1.6570 68.635  1.7961 1.333321       2.443686  
1 1 1 -6  8  3  o 228.261 1.7159 521.549 5.5347  515.214 11.275  527.657 10.871  226.895 2.4847 229.627 2.3671 -2.731720      3.431754  
1 1 1 -6  8  4  o 170.994 1.7890 292.582 4.3233  294.462 8.8496  290.787 8.4527  171.528 2.5796 170.459 2.4794 1.068451       3.577974  
1 1 1 -6  8  5  o 112.145 1.7467 125.828 2.7663  126.993 5.7257  124.739 5.3520  112.644 2.5415 111.646 2.3969 0.9986801      3.493465  
1 1 1 -6  8  6  o 326.679 1.9315 1068.73 8.8898  1077.70 16.982  1058.88 18.656  328.134 2.5877 325.223 2.8681 2.910980       3.862917  
1 1 1 -6  8  7  o 271.053 2.5073 735.958 9.6090  735.849 18.986  736.071 19.456  271.038 3.5024 271.068 3.5887 -0.2966309E-01 5.014580  
1 1 1 -6  8  8  o 165.011 2.0708 272.748 4.8304  266.172 9.7263  279.236 9.5961  163.030 2.9830 166.992 2.8732 -3.961426      4.141690  
1 1 1 -6  8  9  o 91.720  1.6819 84.207  2.1803  84.590  4.4541  83.840  4.2711  91.922  2.4228 91.518  2.3335 0.4045258      3.363765  
1 1 1 -6  8  10 o 156.512 2.4377 245.591 5.3930  241.175 10.544  250.214 11.040  155.078 3.3994 157.945 3.4949 -2.866638      4.875492  
1 1 1 -6  8  11 o 77.535  2.1780 59.822  2.2623  62.990  5.6715  57.720  3.7636  79.181  3.5813 75.889  2.4797 3.292511       4.355989  
1 1 1 -6  8  12 o 148.807 2.4467 222.254 5.1315  227.770 10.854  217.307 9.7327  150.526 3.6054 147.088 3.3084 3.437393       4.893364  
1 1 1 -6  8  13 f 14.679  1.7508 2.1735  0.3535  2.5693  0.7832  1.8479  0.6443  16.002  2.4470 13.355  2.5048 2.647719       3.501698  
1 1 1 -6  8  14 o 16.041  1.3055 2.3873  0.2663  3.3735  0.7946  1.8901  0.4006  18.343  2.1660 13.740  1.4578 4.603096       2.610929  
1 1 1 -6  8  15 o 88.772  2.4908 78.692  2.8497  81.913  7.6617  76.784  4.5374  90.073  4.2530 87.470  2.5937 2.603302       4.981510  
1 1 1 -6  8  16 o 57.658  2.1328 33.464  1.7349  30.368  3.4307  36.631  3.5097  54.946  3.1219 60.370  2.9068 -5.424473      4.265672  
1 1 1 -6  8  17 o 37.200  1.2606 13.817  0.6606  15.085  1.4174  12.710  1.2374  38.790  1.8270 35.610  1.7374 3.180653       2.521189  
1 1 1 -6  8  18 o 125.483 3.1848 158.161 5.4196  175.727 13.404  146.238 9.0982  130.883 5.1206 120.083 3.7883 10.79964       6.369572  
1 1 1 -6  8  19 o 13.887  1.5539 1.8844  0.2777  3.5293  0.7200  0.8516  0.4521  18.735  1.9214 9.0377  2.4428 9.697632       3.107864  
1 1 1 -6  8  20 o 30.735  1.7224 9.8569  0.6332  8.7169  1.8080  10.471  0.9744  29.197  3.0963 32.273  1.5097 -3.075914      3.444727  
1 1 1 -6  8  21 o 18.647  1.5703 3.6089  0.3864  3.1841  0.9374  3.9067  0.6573  17.626  2.6592 19.669  1.6709 -2.043045      3.140582  
1 1 1 -6  8  22 o 30.543  1.9853 9.9027  0.7499  9.1442  2.0530  10.339  1.1814  29.238  3.5107 31.847  1.8548 -2.608240      3.970585  
1 1 1 -6  8  23 o 26.552  1.3099 7.0289  0.4581  8.3716  1.2275  6.2293  0.7310  28.374  2.1630 24.730  1.4779 3.644278       2.619721  
1 1 1 -6  8  24 o 45.843  3.0017 25.921  1.8552  24.282  4.2713  27.179  3.2798  42.959  4.9714 48.728  3.3654 -5.768364      6.003376  
1 1 1 -6  8  25 o 17.223  2.0487 3.5458  0.4316  3.4866  1.1497  3.5815  0.6911  16.244  3.6311 18.203  1.8983 -1.959034      4.097380  
1 1 1 -6  8  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -6  9  1  o 168.637 1.5619 284.581 3.7241  286.748 7.3858  282.376 7.5118  169.286 2.1814 167.987 2.2358 1.298141       3.123720  
1 1 1 -6  9  2  o 23.879  1.6165 5.6826  0.5426  5.3470  1.0049  6.0766  1.1795  23.117  2.1736 24.642  2.3933 -1.525246      3.233053  
1 1 1 -6  9  3  o 249.075 1.7895 620.855 6.3030  617.849 12.503  623.912 12.711  248.468 2.5160 249.682 2.5455 -1.213760      3.579034  
1 1 1 -6  9  4  f 145.102 1.7483 210.760 3.5790  211.993 6.8970  209.430 7.4395  145.548 2.3693 144.656 2.5715 0.8916168      3.496588  
1 1 1 -6  9  5  o 88.791  1.5752 78.846  1.9751  80.304  4.0990  77.491  3.8117  89.581  2.2879 88.001  2.1657 1.579697       3.150336  
1 1 1 -6  9  6  o 71.534  2.0710 51.367  2.0742  52.993  3.8793  49.499  4.4577  72.761  2.6658 70.308  3.1701 2.453590       4.141977  
1 1 1 -6  9  7  o 156.391 2.0541 244.888 4.5431  243.518 9.0830  246.258 9.0894  155.953 2.9121 156.829 2.8979 -0.8760986     4.108275  
1 1 1 -6  9  8  o 76.673  2.4178 57.215  2.4753  50.660  4.0140  67.761  6.4574  71.131  2.8216 82.216  3.9271 -11.08521      4.835635  
1 1 1 -6  9  9  o 79.861  1.6373 63.550  1.7823  65.805  4.2723  61.936  3.0579  81.056  2.6354 78.666  1.9436 2.390228       3.274566  
1 1 1 -6  9  10 o 88.410  2.0991 78.402  2.6075  79.231  4.9117  77.463  5.5584  88.923  2.7618 87.898  3.1618 1.024834       4.198169  
1 1 1 -6  9  11 o 99.100  2.3105 98.991  3.1463  101.312 5.5753  95.983  7.2218  100.498 2.7738 97.702  3.6958 2.796112       4.620944  
1 1 1 -6  9  12 f 224.040 2.2730 503.992 7.2009  511.045 14.571  497.101 14.237  225.585 3.2295 222.495 3.1994 3.090134       4.545947  
1 1 1 -6  9  13 o 50.029  1.5152 24.893  1.0379  26.461  2.4784  23.764  1.7858  51.357  2.4129 48.702  1.8334 2.654282       3.030407  
1 1 1 -6  9  14 o 40.344  1.0696 16.270  0.6094  17.314  1.2730  15.312  1.1689  41.582  1.5307 39.106  1.4945 2.476982       2.139271  
1 1 1 -6  9  15 o 27.598  1.6352 7.4765  0.6076  8.5558  1.5424  6.7750  1.0025  29.194  2.6417 26.002  1.9278 3.191732       3.270341  
1 1 1 -6  9  16 o 18.133  1.4786 2.6024  0.2992  5.6810  1.1817  1.5588  0.4006  23.791  2.4836 12.475  1.6055 11.31521       2.957287  
1 1 1 -6  9  17 o 60.536  1.6464 36.806  1.4035  36.758  2.9634  36.850  2.6663  60.484  2.4497 60.587  2.2004 -0.1030006     3.292864  
1 1 1 -6  9  18 o 84.863  2.1201 71.973  2.4719  78.257  5.8813  67.416  4.2641  87.924  3.3445 81.803  2.6063 6.121574       4.240117  
1 1 1 -6  9  19 o 79.134  1.7689 63.222  1.9751  64.433  4.1327  62.114  3.7832  79.831  2.5884 78.438  2.4116 1.393036       3.537796  
1 1 1 -6  9  20 o 16.524  1.5890 2.6615  0.3103  3.0824  0.9837  2.4676  0.4532  17.380  2.8298 15.667  1.4465 1.713579       3.178073  
1 1 1 -6  9  21 o 49.617  2.4333 25.596  1.6966  27.546  3.6965  23.942  3.1359  51.252  3.6062 47.981  3.2678 3.270493       4.866555  
1 1 1 -6  9  22 o 44.944  7.1827 32.516  3.9207  38.354  12.109  29.720  5.7980  40.363  13.119 49.524  5.8537 -9.161266      14.36546  
1 1 1 -6  9  23 o 9.0480  1.6387 0.8855  0.2017  0.8314  0.5291  0.9188  0.3261  8.7942  2.7272 9.3018  1.8176 -0.5075970     3.277444  
1 1 1 -6  9  24 o 24.587  1.2653 6.3139  0.4390  6.5039  0.9196  6.1404  0.8400  24.906  1.8462 24.268  1.7307 0.6377316      2.530545  
1 1 1 -6  9  25 o 19.388  2.4553 4.9372  0.5958  4.1919  1.4713  5.4444  1.0012  16.750  4.3528 22.025  2.2729 -5.275433      4.910518  
1 1 1 -6  9  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -6  10 1  o 154.027 1.5508 237.358 3.3767  247.482 6.8443  227.499 6.6649  157.269 2.1760 150.785 2.2101 6.484451       3.101501  
1 1 1 -6  10 2  o 375.310 2.2435 1408.67 11.892  1468.33 24.760  1353.53 22.881  382.938 3.2330 367.681 3.1115 15.25677       4.487002  
1 1 1 -6  10 3  o 46.168  1.7461 20.875  1.0762  23.701  2.7787  19.088  1.7565  48.658  2.8553 43.679  2.0107 4.979202       3.492242  
1 1 1 -6  10 4  o 179.653 1.9521 322.695 4.9484  313.467 9.4525  332.833 10.385  176.967 2.6707 182.339 2.8477 -5.372940      3.904107  
1 1 1 -6  10 5  o 109.215 1.7634 119.323 2.7191  117.712 5.2413  121.059 5.6503  108.452 2.4164 109.977 2.5688 -1.525146      3.526752  
1 1 1 -6  10 6  o 228.430 2.2660 522.450 7.3181  542.628 14.843  502.826 14.435  232.782 3.1882 224.079 3.2210 8.703125       4.532029  
1 1 1 -6  10 7  o 60.482  2.8500 36.352  2.3376  34.780  3.9542  38.625  5.7176  58.921  3.3555 62.043  4.6078 -3.121780      5.700094  
1 1 1 -6  10 8  o 133.043 1.8156 176.939 3.3965  181.359 7.2958  173.090 6.3551  134.587 2.7104 131.499 2.4164 3.087387       3.631193  
1 1 1 -6  10 9  o 227.138 2.4404 516.003 7.5976  527.266 17.875  507.678 13.214  229.197 3.8995 225.080 2.9354 4.116882       4.880901  
1 1 1 -6  10 10 o 54.163  1.9086 29.417  1.4606  28.547  2.9567  30.267  2.8866  53.368  2.7702 54.958  2.6262 -1.590546      3.817127  
1 1 1 -6  10 11 o 100.311 2.4545 101.157 3.4796  102.500 6.8500  99.770  7.0720  100.999 3.3911 99.622  3.5494 1.376999       4.908956  
1 1 1 -6  10 12 o 33.314  1.3589 11.123  0.6394  10.904  1.3070  11.332  1.2519  32.992  1.9808 33.637  1.8609 -0.6457787     2.717796  
1 1 1 -6  10 13 f 95.369  2.2912 90.798  3.0297  97.428  6.9874  85.723  5.3489  98.364  3.5518 92.374  2.8953 5.990860       4.582338  
1 1 1 -6  10 14 o 93.735  1.9603 88.083  2.5078  89.260  5.9494  87.225  4.3353  94.216  3.1573 93.254  2.3244 0.9618454      3.920667  
1 1 1 -6  10 15 o 49.761  1.3711 24.687  0.9567  26.551  2.1109  23.142  1.7498  51.463  2.0509 48.059  1.8204 3.404030       2.742283  
1 1 1 -6  10 16 o 70.746  1.7818 50.188  1.7803  52.632  3.7087  47.932  3.4240  72.395  2.5614 69.097  2.4777 3.298576       3.563691  
1 1 1 -6  10 17 o 35.632  1.2526 12.759  0.6283  12.080  1.3013  13.393  1.2151  34.708  1.8746 36.556  1.6619 -1.848587      2.505219  
1 1 1 -6  10 18 o 96.806  2.7117 90.721  3.3020  113.288 9.7329  79.133  4.9975  105.081 4.6311 88.531  2.8225 16.55037       5.423431  
1 1 1 -6  10 19 o 14.651  1.5775 2.1558  0.3196  2.2561  0.7380  2.0793  0.5637  14.934  2.4710 14.368  1.9618 0.5667381      3.155042  
1 1 1 -6  10 20 o 24.993  1.4002 6.4680  0.4610  5.5726  1.1133  7.1009  0.7869  23.421  2.3767 26.566  1.4810 -3.144619      2.800374  
1 1 1 -6  10 21 o 94.732  3.1479 98.059  4.0727  91.446  9.2677  103.244 7.2656  90.681  5.1101 98.783  3.6776 -8.101509      6.295809  
1 1 1 -6  10 22 o 15.216  1.5271 2.3106  0.3096  2.7908  0.8134  2.0155  0.4999  16.380  2.4831 14.053  1.7785 2.327030       3.054294  
1 1 1 -6  10 23 o 16.509  1.7969 2.9224  0.3690  2.9292  0.9776  2.9183  0.5928  16.176  3.1335 16.841  1.7598 -0.6647453     3.593853  
1 1 1 -6  10 24 o 20.233  1.6686 4.3400  0.4117  4.7829  1.2115  4.1120  0.6237  20.556  2.9468 19.911  1.5662 0.6456776      3.337154  
1 1 1 -6  10 25 o 7.6041  1.3806 0.6571  0.1467  0.5989  0.3560  0.6980  0.2495  7.2314  2.2360 7.9767  1.6200 -0.7452755     2.761190  
1 1 1 -6  11 1  o 41.882  1.6992 17.517  0.9832  17.849  2.2601  17.261  1.7401  42.229  2.6760 41.535  2.0948 0.6943703      3.398368  
1 1 1 -6  11 2  o 210.367 1.6685 443.148 4.9550  433.832 10.181  451.980 9.6530  208.206 2.4450 212.527 2.2710 -4.321426      3.336967  
1 1 1 -6  11 3  o 127.795 1.6967 163.441 3.0664  163.755 6.1192  163.126 6.1463  127.918 2.3918 127.672 2.4071 0.2466431      3.393356  
1 1 1 -6  11 4  o 278.986 2.3244 779.395 9.1698  769.635 18.141  789.370 18.543  277.222 3.2719 280.750 3.3024 -3.527954      4.648768  
1 1 1 -6  11 5  o 108.435 2.2982 117.730 3.5238  119.976 7.1451  115.545 6.9526  109.455 3.2639 107.416 3.2363 2.038956       4.596430  
1 1 1 -6  11 6  o 130.124 1.6494 169.380 2.9919  168.632 5.4429  170.293 6.6440  129.815 2.0964 130.432 2.5469 -0.6170197     3.298736  
1 1 1 -6  11 7  o 172.062 2.3592 296.603 5.7396  294.086 11.572  299.080 11.388  171.334 3.3771 172.790 3.2953 -1.456116      4.718434  
1 1 1 -6  11 8  o 53.857  2.5271 28.334  1.7950  25.733  2.8785  32.643  4.7691  50.685  2.8396 57.030  4.1812 -6.344292      5.054287  
1 1 1 -6  11 9  o 50.956  1.8196 26.048  1.3073  25.001  2.6941  27.034  2.5396  49.957  2.6965 51.956  2.4440 -1.999214      3.639248  
1 1 1 -6  11 10 o 99.909  2.0439 100.246 2.8777  102.999 5.5452  97.276  5.9820  101.353 2.7356 98.465  3.0376 2.887115       4.087876  
1 1 1 -6  11 11 o 91.210  1.9316 83.411  2.4867  82.496  4.7842  84.402  5.1781  90.698  2.6374 91.721  2.8228 -1.022629      3.863144  
1 1 1 -6  11 12 o 56.956  1.4302 32.441  1.1498  34.684  2.4170  30.406  2.1929  58.828  2.0543 55.084  1.9905 3.743771       2.860471  
1 1 1 -6  11 13 o 99.972  2.3168 100.331 3.1800  101.943 7.4315  99.125  5.5587  100.594 3.6938 99.350  2.7975 1.243912       4.633636  
1 1 1 -6  11 14 o 48.365  1.4237 23.449  0.9735  22.789  1.9496  24.106  1.9443  47.684  2.0443 49.046  1.9821 -1.362411      2.847401  
1 1 1 -6  11 15 o 58.185  1.6304 33.987  1.3327  34.282  2.5071  33.652  2.8451  58.468  2.1440 57.902  2.4569 0.5661316      3.260796  
1 1 1 -6  11 16 o 115.650 2.5271 134.469 3.2039  136.157 10.776  133.754 4.5595  115.807 4.6527 115.494 1.9739 0.3127747      5.054140  
1 1 1 -6  11 17 o 101.310 2.9655 104.427 4.2245  95.818  8.6760  112.596 8.2334  97.134  4.4660 105.486 3.9026 -8.352158      5.930910  
1 1 1 -6  11 18 o 39.022  1.2379 15.132  0.6740  16.996  1.5343  13.672  1.2020  41.132  1.8651 36.911  1.6282 4.220539       2.475794  
1 1 1 -6  11 19 o 6.6312  2.3009 0.3994  0.3735  0.3994  0.3735  ?       ?       6.6312  2.3009 ?       ?      ?              ?         
1 1 1 -6  11 20 o 39.552  1.4399 15.980  0.7744  14.966  1.8019  16.745  1.3580  38.358  2.3487 40.745  1.6664 -2.387196      2.879842  
1 1 1 -6  11 21 o 15.966  1.7323 2.6021  0.3509  2.9121  0.9388  2.4171  0.5604  16.504  2.9505 15.428  1.8162 1.076837       3.464690  
1 1 1 -6  11 22 o 31.097  1.6375 10.101  0.6596  9.6413  1.6982  10.393  1.0786  30.260  2.8059 31.934  1.6888 -1.673969      3.274908  
1 1 1 -6  11 23 o 30.465  1.9750 9.9642  0.8172  10.310  1.9593  9.7166  1.4020  30.564  3.2051 30.366  2.3085 0.1987381      3.949919  
1 1 1 -6  11 24 o 6.7494  1.6175 0.4593  0.1848  0.3012  0.4805  0.5580  0.3003  6.3688  2.5300 7.1300  2.0160 -0.7611284     3.234969  
1 1 1 -6  11 25 o 6.9134  1.7683 0.3939  0.1602  1.1411  0.6779  0.1628  0.2097  9.3852  3.1040 4.4416  1.6948 4.943668       3.536572  
1 1 1 -6  12 1  o 62.757  1.2530 39.786  1.0736  36.799  2.4653  42.090  1.9017  60.646  2.0326 64.868  1.4658 -4.222073      2.506005  
1 1 1 -6  12 2  o 46.961  2.6185 22.693  1.5633  19.807  4.0555  24.504  2.5438  44.442  4.5627 49.479  2.5706 -5.037220      5.237030  
1 1 1 -6  12 3  o 216.659 2.6488 469.200 7.7725  476.833 18.809  463.824 13.246  218.091 4.3123 215.228 3.0772 2.862778       5.297643  
1 1 1 -6  12 4  o 126.939 1.6583 161.209 2.9683  162.308 6.2226  160.207 5.6759  127.349 2.4431 126.530 2.2429 0.8190536      3.316559  
1 1 1 -6  12 5  o 241.317 3.0404 583.831 10.374  577.251 20.428  590.620 21.077  239.943 4.2568 242.692 4.3423 -2.749710      6.080782  
1 1 1 -6  12 6  o 170.352 2.1194 290.561 5.1033  287.374 9.9895  293.889 10.433  169.402 2.9485 171.303 3.0453 -1.901581      4.238802  
1 1 1 -6  12 7  o 140.626 2.3763 198.003 4.7145  194.849 9.0209  201.456 9.8758  139.464 3.2341 141.788 3.4826 -2.324554      4.752671  
1 1 1 -6  12 8  o 122.956 2.0196 151.426 3.4816  152.220 7.5472  150.747 6.4632  123.236 3.0621 122.675 2.6343 0.5611267      4.039284  
1 1 1 -6  12 9  o 88.718  2.4016 78.260  2.6657  81.463  7.5330  76.506  4.1257  90.036  4.1833 87.399  2.3602 2.636597       4.803229  
1 1 1 -6  12 10 o 43.430  1.4745 18.734  0.8695  17.939  1.4741  19.877  2.1196  42.328  1.7413 44.532  2.3799 -2.203770      2.948920  
1 1 1 -6  12 11 o 69.405  1.6762 48.450  1.6268  46.204  3.5003  50.400  3.0395  67.882  2.5783 70.927  2.1427 -3.045525      3.352370  
1 1 1 -6  12 12 o 59.819  1.7457 35.871  1.4749  38.725  3.0464  33.193  2.8593  62.125  2.4518 57.514  2.4858 4.610977       3.491485  
1 1 1 -6  12 13 o 44.113  1.3199 19.624  0.8146  21.367  1.5578  17.712  1.7076  46.188  1.6863 42.038  2.0310 4.150707       2.639843  
1 1 1 -6  12 14 o 45.355  1.4639 20.650  0.9369  19.296  1.8889  21.982  1.8590  43.874  2.1526 46.836  1.9846 -2.962070      2.927895  
1 1 1 -6  12 15 o 131.835 6.9200 184.450 7.1290  182.108 34.422  185.062 8.9912  128.085 13.437 135.584 3.3157 -7.498672      13.84009  
1 1 1 -6  12 16 o 67.603  1.5699 45.869  1.5008  46.207  3.0031  45.531  3.0002  67.852  2.2130 67.353  2.2272 0.4996109      3.139742  
1 1 1 -6  12 17 o 48.109  1.2193 23.197  0.8286  23.438  1.7100  22.970  1.6077  48.349  1.7684 47.870  1.6792 0.4792862      2.438649  
1 1 1 -6  12 18 f 52.070  1.7663 27.462  1.2675  26.442  2.8767  28.265  2.2657  51.142  2.8125 52.998  2.1376 -1.855267      3.532614  
1 1 1 -6  12 19 o 54.862  2.2045 30.628  1.5184  31.055  4.2162  30.388  2.3729  54.871  3.8420 54.853  2.1630 0.1795959E-01  4.408986  
1 1 1 -6  12 20 o 21.003  1.3787 4.6639  0.3831  3.2786  0.8380  5.8310  0.7059  17.944  2.3349 24.061  1.4669 -6.116806      2.757392  
1 1 1 -6  12 21 o 46.186  2.0975 22.148  1.2131  22.264  3.3591  22.083  1.8989  45.816  3.6659 46.557  2.0393 -0.7415428     4.194911  
1 1 1 -6  12 22 o 12.181  1.5504 1.5364  0.2534  1.7267  0.6058  1.3995  0.4356  12.674  2.4782 11.688  1.8636 0.9867220      3.100719  
1 1 1 -6  12 23 o 10.966  1.9904 1.2511  0.2749  1.7811  0.8421  0.9941  0.4082  12.384  3.3280 9.5477  2.1841 2.836239       3.980704  
1 1 1 -6  12 24 o 6.6352  1.5596 0.4048  0.1902  -0.0646 0.5498  0.6530  0.2907  5.5834  2.4741 7.6871  1.8995 -2.103647      3.119180  
1 1 1 -6  12 25 o 8.1885  2.4064 0.0000  0.0000  ?       ?       0.8142  0.4199  ?       ?      8.1885  2.4064 ?              ?         
1 1 1 -6  13 1  o 63.442  1.5213 40.289  1.3549  40.054  2.9080  40.494  2.5368  63.266  2.2982 63.617  1.9938 -0.3515625     3.042534  
1 1 1 -6  13 2  o 132.155 1.7117 174.747 3.1910  175.727 6.6676  173.848 6.1200  132.506 2.5160 131.804 2.3217 0.7020721      3.423464  
1 1 1 -6  13 3  o 101.372 1.7915 102.670 2.5535  99.994  4.7711  105.752 5.4936  99.958  2.3866 102.786 2.6724 -2.827522      3.582906  
1 1 1 -6  13 4  o 103.572 2.1503 107.251 3.1443  102.324 6.0220  112.634 6.5797  101.089 2.9786 106.054 3.1021 -4.964752      4.300536  
1 1 1 -6  13 5  o 188.293 1.9654 354.961 5.2016  355.405 11.118  354.571 9.7745  188.389 2.9509 188.197 2.5969 0.1913300      3.930871  
1 1 1 -6  13 6  o 187.840 2.1480 353.744 5.6639  347.829 12.112  358.939 10.639  186.344 3.2500 189.337 2.8095 -2.993011      4.295997  
1 1 1 -6  13 7  o 43.384  1.5453 18.676  0.9286  17.489  1.6317  20.245  2.1550  41.802  1.9517 44.965  2.3963 -3.163345      3.090515  
1 1 1 -6  13 8  o 165.742 2.2811 275.198 5.3425  285.254 11.025  265.745 10.365  168.671 3.2683 162.813 3.1831 5.858871       4.562229  
1 1 1 -6  13 9  o 42.247  1.8680 17.914  1.1125  15.982  2.1913  19.907  2.2596  39.926  2.7443 44.567  2.5350 -4.641445      3.735938  
1 1 1 -6  13 10 o 93.970  2.5029 87.756  3.1231  93.749  8.0082  83.924  5.1198  96.478  4.1502 91.461  2.7989 5.017372       5.005822  
1 1 1 -6  13 11 o 61.251  1.4344 37.480  1.1461  38.060  2.9944  37.120  1.8568  61.608  2.4302 60.893  1.5246 0.7147141      2.868854  
1 1 1 -6  13 12 o 10.759  1.4535 1.2110  0.2124  0.9165  0.4484  1.4762  0.4038  9.3778  2.3845 12.141  1.6628 -2.762996      2.907037  
1 1 1 -6  13 13 o 58.500  1.4792 34.306  1.2227  34.364  2.5089  34.250  2.3849  58.546  2.1427 58.455  2.0399 0.9091949E-01  2.958485  
1 1 1 -6  13 14 o 96.737  1.6698 93.776  2.2724  95.556  4.8601  92.213  4.2678  97.581  2.4903 95.893  2.2253 1.688278       3.339686  
1 1 1 -6  13 15 o 105.824 2.3578 112.730 3.5263  119.068 7.1586  106.578 6.9498  108.764 3.2909 102.884 3.3775 5.880699       4.715647  
1 1 1 -6  13 16 o 155.358 3.2205 246.084 6.3370  242.201 17.195  248.351 10.035  153.753 5.5917 156.964 3.1967 -3.210358      6.440980  
1 1 1 -6  13 17 o 133.083 2.8245 180.625 4.7575  177.484 12.917  182.456 7.5314  131.623 4.9070 134.542 2.7989 -2.918732      5.649089  
1 1 1 -6  13 18 o 63.054  1.8713 39.892  1.6475  37.265  2.9633  43.181  3.7106  60.781  2.4376 65.328  2.8400 -4.546333      3.742695  
1 1 1 -6  13 19 o 56.941  1.9299 32.983  1.5200  32.895  3.4521  33.052  2.7158  56.758  3.0411 57.124  2.3771 -0.3657341     3.859887  
1 1 1 -6  13 20 o 6.8291  1.4558 0.4394  0.1605  0.7597  0.3612  0.1832  0.2889  8.4848  2.1301 5.1735  1.9849 3.311352       2.911561  
1 1 1 -6  13 21 o 29.136  2.0434 8.7903  0.7123  8.9683  2.1195  8.7003  1.0728  29.015  3.6525 29.257  1.8334 -0.2415886     4.086848  
1 1 1 -6  13 22 o 6.6936  1.4750 0.4054  0.1510  -0.1624 0.6124  0.5913  0.2005  5.8686  2.6045 7.5186  1.3852 -1.649956      2.949951  
1 1 1 -6  13 23 o 23.288  1.7991 5.8745  0.5814  4.7742  1.1816  6.9404  1.1447  20.936  2.8219 25.639  2.2324 -4.702444      3.598166  
1 1 1 -6  13 24 o 12.604  1.7551 1.8430  0.3018  1.4436  0.6401  2.1991  0.5709  10.937  2.8846 14.271  2.0001 -3.334682      3.510153  
1 1 1 -6  13 25 o 8.0935  2.3065 0.0000  0.0000  ?       ?       0.7954  0.3916  ?       ?      8.0935  2.3065 ?              ?         
1 1 1 -6  14 1  o 159.305 1.9009 254.074 4.2817  260.528 8.5726  247.635 8.5544  161.329 2.6569 157.282 2.7194 4.046326       3.801882  
1 1 1 -6  14 2  o 173.776 2.1043 301.537 5.1485  287.420 9.6444  317.703 11.044  169.435 2.8461 178.118 3.1003 -8.682709      4.208534  
1 1 1 -6  14 3  o 185.665 2.2718 344.541 5.9499  327.666 11.292  363.336 12.577  180.879 3.1215 190.452 3.3018 -9.573761      4.543692  
1 1 1 -6  14 4  o 130.661 1.5673 170.960 2.8903  167.938 5.9597  173.806 5.6119  129.535 2.3004 131.787 2.1292 -2.251755      3.134535  
1 1 1 -6  14 5  o 207.995 2.1322 433.208 6.2713  426.726 12.424  439.815 12.664  206.424 3.0093 209.565 3.0215 -3.140640      4.264399  
1 1 1 -6  14 6  o 107.565 2.8908 116.176 4.3083  115.413 9.7311  116.783 7.7311  107.205 4.5386 107.925 3.5817 -0.7199249     5.781643  
1 1 1 -6  14 7  f 156.952 2.2212 246.580 4.9170  238.806 9.3525  255.198 10.368  154.360 3.0294 159.543 3.2491 -5.183151      4.442341  
1 1 1 -6  14 8  f 139.355 2.3143 195.403 4.3377  191.483 10.534  198.147 7.3741  138.085 3.8144 140.624 2.6219 -2.539078      4.628592  
1 1 1 -6  14 9  o 107.530 2.0318 115.023 2.9541  121.791 7.2675  110.387 4.9773  110.115 3.3000 104.945 2.3714 5.169670       4.063635  
1 1 1 -6  14 10 o 100.855 2.4969 97.757  2.8397  114.339 9.6356  90.828  4.0263  106.492 4.5241 95.218  2.1142 11.27406       4.993754  
1 1 1 -6  14 11 o 44.139  1.1998 19.512  0.7462  19.532  1.5705  19.495  1.4216  44.157  1.7784 44.121  1.6110 0.3522110E-01  2.399537  
1 1 1 -6  14 12 o 50.352  1.5173 24.993  1.0449  22.688  1.7727  28.303  2.5452  47.587  1.8625 53.117  2.3959 -5.530216      3.034666  
1 1 1 -6  14 13 o 86.661  1.7664 75.033  1.8383  76.343  5.4857  74.373  2.7648  87.141  3.1476 86.180  1.6041 0.9612579      3.532745  
1 1 1 -6  14 14 o 42.822  1.3032 18.400  0.7876  17.000  1.5730  19.805  1.5773  41.184  1.9097 44.459  1.7739 -3.275074      2.606463  
1 1 1 -6  14 15 o 76.945  1.5689 59.159  1.6776  57.218  2.9984  61.623  3.8085  75.544  1.9845 78.347  2.4306 -2.802559      3.137827  
1 1 1 -6  14 16 o 69.424  1.7177 48.426  1.6863  49.354  3.3806  47.501  3.3648  70.091  2.4116 68.757  2.4468 1.333298       3.435494  
1 1 1 -6  14 17 o 123.729 2.7358 156.391 4.6790  150.751 10.519  160.910 8.4281  121.439 4.3309 126.018 3.3440 -4.579262      5.471635  
1 1 1 -6  14 18 o 98.807  3.0987 95.204  4.0791  71.490  6.4690  135.679 11.041  83.457  3.8756 114.158 4.8360 -30.70065      6.197340  
1 1 1 -6  14 19 o 61.099  2.9122 39.498  2.2467  36.773  5.9736  41.141  3.6010  58.712  5.0872 63.486  2.8360 -4.773670      5.824317  
1 1 1 -6  14 20 o 16.611  1.8755 3.1378  0.3755  1.9076  0.9027  4.0141  0.6429  13.282  3.3870 19.940  1.6122 -6.657850      3.751080  
1 1 1 -6  14 21 o 23.493  1.5930 5.8340  0.4936  4.9078  1.1731  6.5066  0.8520  21.689  2.7044 25.297  1.6841 -3.607460      3.185943  
1 1 1 -6  14 22 o 16.196  1.5023 2.7185  0.3304  2.7620  0.7911  2.6874  0.5674  16.211  2.4400 16.181  1.7533 0.2949142E-01  3.004651  
1 1 1 -6  14 23 o 10.872  1.7604 1.3166  0.2556  1.2783  0.6321  1.3425  0.4292  10.579  2.9018 11.166  1.9939 -0.5874815     3.520761  
1 1 1 -6  14 24 o 8.4971  1.8454 0.7273  0.2024  1.3983  0.6973  0.4529  0.2851  10.571  3.0994 6.4233  2.0041 4.147638       3.690846  
1 1 1 -6  14 25 o 5.9841  2.1269 0.0000  0.0000  ?       ?       0.3937  0.3208  ?       ?      5.9841  2.1269 ?              ?         
1 1 1 -6  15 1  o 69.900  1.2617 48.842  1.2409  49.619  2.6476  48.157  2.3357  70.420  1.8799 69.379  1.6833 1.041245       2.523334  
1 1 1 -6  15 2  o 151.919 1.8706 231.136 4.0129  228.401 8.2535  233.724 7.8101  151.038 2.7323 152.799 2.5557 -1.761703      3.741232  
1 1 1 -6  15 3  o 62.663  1.3966 39.359  1.2250  40.144  2.2791  38.446  2.6488  63.343  1.7990 61.982  2.1368 1.361221       2.793238  
1 1 1 -6  15 4  o 66.804  1.5360 45.071  1.4288  39.923  3.0300  49.665  2.7039  63.155  2.3988 70.453  1.9190 -7.297638      3.071941  
1 1 1 -6  15 5  o 64.786  1.5052 42.314  1.2449  40.843  3.3231  43.195  1.9906  63.864  2.6017 65.708  1.5148 -1.843491      3.010497  
1 1 1 -6  15 6  o 72.020  2.0930 51.996  2.0798  51.850  4.7652  52.109  3.6905  71.910  3.3133 72.129  2.5582 -0.2185059     4.185964  
1 1 1 -6  15 7  o 66.775  1.5024 44.702  1.4136  45.964  2.7227  43.339  2.9399  67.760  2.0091 65.789  2.2344 1.971413       3.004816  
1 1 1 -6  15 8  o 95.124  1.7402 90.691  2.3382  90.769  4.5492  90.608  4.8109  95.173  2.3899 95.076  2.5300 0.9676361E-01  3.480348  
1 1 1 -6  15 9  o 9.6930  1.4325 1.0010  0.1943  0.5490  0.4059  1.4161  0.3726  7.4919  2.3987 11.894  1.5665 -4.402066      2.864957  
1 1 1 -6  15 10 o 114.170 2.0132 131.952 3.1393  123.187 7.2235  138.689 5.5523  110.723 3.2620 117.618 2.3603 -6.895042      4.026365  
1 1 1 -6  15 11 o 29.536  1.5077 8.5740  0.6078  9.8915  1.4951  7.6716  1.0242  31.401  2.3807 27.671  1.8507 3.729998       3.015445  
1 1 1 -6  15 12 o 69.422  1.7351 48.260  1.6999  45.648  3.2385  51.145  3.5779  67.454  2.4005 71.389  2.5059 -3.935081      3.470168  
1 1 1 -6  15 13 o 140.449 2.3029 195.986 3.9599  206.254 11.603  190.667 6.0114  142.989 4.0574 137.908 2.1795 5.081360       4.605751  
1 1 1 -6  15 14 o 21.056  1.3650 4.5038  0.3946  3.9781  0.8761  4.9344  0.7178  19.916  2.1996 22.196  1.6170 -2.279970      2.730041  
1 1 1 -6  15 15 o 41.326  1.0861 17.115  0.6337  16.883  1.3041  17.335  1.2329  41.051  1.5884 41.601  1.4818 -0.5507545     2.172272  
1 1 1 -6  15 16 o 92.832  2.2914 87.107  2.9819  83.953  6.3689  89.884  5.6072  91.186  3.4923 94.478  2.9674 -3.291992      4.582748  
1 1 1 -6  15 17 o 78.566  1.7863 62.336  1.9508  61.438  4.3457  63.067  3.5397  77.981  2.7864 79.152  2.2360 -1.171181      3.572678  
1 1 1 -6  15 18 o 59.216  6.2732 0.0000  0.0000  ?       ?       37.867  7.4295  ?       ?      59.216  6.2732 ?              ?         
1 1 1 -6  15 19 o 41.824  1.4633 17.762  0.8453  17.341  1.9147  18.095  1.5134  41.312  2.3174 42.336  1.7874 -1.024502      2.926569  
1 1 1 -6  15 20 o 54.817  2.3547 31.875  1.7112  29.724  4.1751  33.369  2.8996  52.693  3.9617 56.942  2.5461 -4.249237      4.709362  
1 1 1 -6  15 21 o 23.170  1.9555 5.4812  0.6011  6.4537  1.5800  4.8840  0.9702  24.590  3.2128 21.750  2.2304 2.839993       3.911090  
1 1 1 -6  15 22 o 27.860  2.1175 8.4681  0.7938  7.9419  1.8732  8.8551  1.3777  26.708  3.5068 29.013  2.3743 -2.305239      4.234996  
1 1 1 -6  15 23 o 7.7317  1.5648 0.6088  0.1623  0.9126  0.4784  0.4528  0.2456  8.9878  2.5456 6.4756  1.8207 2.512276       3.129684  
1 1 1 -6  15 24 f 14.658  2.0992 2.6621  0.4228  2.2090  0.8964  3.0665  0.8002  12.927  3.4155 16.388  2.4414 -3.461274      4.198312  
1 1 1 -6  15 25 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -6  16 1  o 44.158  2.7667 19.619  1.7144  16.429  3.3635  22.935  3.4967  40.477  4.1548 47.840  3.6546 -7.362968      5.533398  
1 1 1 -6  16 2  o 158.219 1.9588 250.881 4.3739  243.559 8.9802  257.833 8.5272  155.958 2.8791 160.479 2.6568 -4.520889      3.917586  
1 1 1 -6  16 3  o 128.278 1.9597 164.298 3.4107  161.903 5.8243  167.683 8.2305  127.181 2.2898 129.374 3.1809 -2.193504      3.919318  
1 1 1 -6  16 4  o 185.646 1.8870 345.151 4.9526  342.877 9.7440  347.501 10.072  185.028 2.6331 186.263 2.7036 -1.235535      3.773979  
1 1 1 -6  16 5  o 116.308 1.5815 135.578 2.5630  134.059 5.6698  136.832 4.6774  115.699 2.4502 116.918 2.0003 -1.219093      3.163049  
1 1 1 -6  16 6  o 158.919 2.4036 253.236 5.4007  260.281 10.989  246.428 10.620  161.090 3.4107 156.748 3.3877 4.342377       4.807230  
1 1 1 -6  16 7  o 152.499 2.5001 232.649 5.3731  209.736 10.110  258.640 11.468  144.522 3.4977 160.475 3.5731 -15.95270      5.000100  
1 1 1 -6  16 8  o 156.541 2.3657 245.153 5.0400  252.773 12.107  239.719 8.6342  158.506 3.8192 154.577 2.7928 3.929123       4.731388  
1 1 1 -6  16 9  o 161.905 2.3813 263.411 5.2249  262.874 12.547  263.794 8.9534  161.642 3.8810 162.168 2.7605 -0.5256195     4.762638  
1 1 1 -6  16 10 o 51.138  1.4451 26.287  1.0391  27.632  1.9966  24.827  2.1667  52.514  1.9010 49.762  2.1770 2.751217       2.890227  
1 1 1 -6  16 11 o 23.204  1.2677 5.4055  0.4145  5.0927  0.8506  5.7028  0.8085  22.545  1.8864 23.862  1.6940 -1.316650      2.535356  
1 1 1 -6  16 12 o 31.318  1.4333 9.7932  0.6311  10.425  1.3696  9.2535  1.1703  32.247  2.1236 30.388  1.9256 1.858940       2.866623  
1 1 1 -6  16 13 o 50.575  1.3425 25.478  0.9412  26.972  2.1646  24.329  1.6654  51.868  2.0866 49.283  1.6896 2.585888       2.684912  
1 1 1 -6  16 14 o 131.906 2.7021 175.338 4.9736  177.620 11.024  173.463 9.0622  132.580 4.1574 131.231 3.4528 1.349060       5.404195  
1 1 1 -6  16 15 o 59.963  1.5902 36.034  1.3396  35.150  2.4937  37.059  2.8943  59.185  2.1067 60.741  2.3825 -1.556396      3.180332  
1 1 1 -6  16 16 o 162.145 3.0022 267.600 6.6460  266.513 15.639  268.403 11.557  161.443 4.8436 162.848 3.5485 -1.405090      6.004351  
1 1 1 -6  16 17 o 62.126  1.5213 38.800  1.3310  37.951  2.5120  39.756  2.8312  61.424  2.0448 62.828  2.2531 -1.404152      3.042675  
1 1 1 -6  16 18 o 44.305  1.6970 19.923  1.0100  19.598  2.4595  20.149  1.7137  43.900  2.8012 44.711  1.9164 -0.8110619     3.394054  
1 1 1 -6  16 19 o 49.171  3.5675 26.946  2.1004  23.478  5.8390  28.895  3.2804  45.428  6.4265 52.914  3.0998 -7.485657      7.135061  
1 1 1 -6  16 20 o 8.0654  1.9672 0.5508  0.2246  0.9645  0.7724  0.3811  0.3167  9.8269  3.3133 6.3039  2.1216 3.523040       3.934380  
1 1 1 -6  16 21 o 34.690  2.3685 13.099  1.1149  11.869  2.5494  14.054  1.9812  32.798  3.8866 36.583  2.7079 -3.784630      4.736908  
1 1 1 -6  16 22 o 13.009  1.7305 1.9333  0.2890  1.3211  0.6875  2.3772  0.4985  10.809  3.0484 15.209  1.6387 -4.399622      3.460948  
1 1 1 -6  16 23 o 8.5241  1.8110 0.6972  0.1980  1.3818  0.6795  0.4157  0.2795  10.788  3.0270 6.2604  1.9891 4.527414       3.622077  
1 1 1 -6  16 24 o 4.9280  1.4388 0.1317  0.1547  0.2268  0.3892  0.0689  0.2567  5.5814  2.2538 4.2745  1.7891 1.306872       2.877594  
1 1 1 -6  17 1  o 75.285  1.2258 56.723  1.3028  56.484  2.6944  56.947  2.5225  75.130  1.7931 75.441  1.6718 -0.3106766     2.451597  
1 1 1 -6  17 2  o 103.840 1.6514 108.148 2.4115  111.234 4.5925  104.737 5.0777  105.410 2.1784 102.269 2.4825 3.141411       3.302778  
1 1 1 -6  17 3  o 116.928 1.3860 136.665 2.2725  134.436 4.2058  139.284 4.9439  115.900 1.8144 117.956 2.0957 -2.055679      2.771980  
1 1 1 -6  17 4  o 109.731 1.7463 120.592 2.7086  120.373 5.5105  120.804 5.3271  109.630 2.5132 109.832 2.4251 -0.2020340     3.492504  
1 1 1 -6  17 5  o 76.633  1.9364 58.794  2.0100  59.131  4.8460  58.555  3.4347  76.796  3.1551 76.471  2.2458 0.3254623      3.872752  
1 1 1 -6  17 6  o 49.920  1.5300 24.741  1.0696  22.256  1.9335  27.816  2.3936  47.143  2.0507 52.696  2.2711 -5.552189      3.059984  
1 1 1 -6  17 7  f 147.055 1.8265 216.021 3.7296  224.284 8.4827  209.537 6.6560  149.513 2.8368 144.596 2.3016 4.917313       3.653033  
1 1 1 -6  17 8  o 148.684 2.1764 222.312 4.5469  215.555 9.6212  228.367 8.6214  146.499 3.2837 150.870 2.8572 -4.370544      4.352762  
1 1 1 -6  17 9  o 70.428  1.5552 47.933  1.2839  54.965  4.1137  44.743  1.8664  73.997  2.7796 66.858  1.3958 7.138855       3.110370  
1 1 1 -6  17 10 o 82.916  2.1510 69.282  2.4658  67.617  5.5720  70.604  4.4234  81.967  3.3989 83.865  2.6372 -1.897484      4.302028  
1 1 1 -6  17 11 o 35.073  1.0726 12.325  0.5312  12.067  1.0900  12.570  1.0360  34.714  1.5700 35.432  1.4619 -0.7182884     2.145241  
1 1 1 -6  17 12 o 67.526  1.6280 45.728  1.5545  44.958  3.1052  46.501  3.1129  66.955  2.3189 68.097  2.2856 -1.142189      3.255938  
1 1 1 -6  17 13 o 11.753  1.5012 1.3564  0.2373  1.8013  0.5934  1.0600  0.3954  13.401  2.2140 10.104  2.0278 3.296384       3.002312  
1 1 1 -6  17 14 o 142.218 2.5250 204.020 4.8592  204.249 11.716  203.858 8.3027  142.079 4.1230 142.358 2.9161 -0.2798920     5.050047  
1 1 1 -6  17 15 o 114.067 2.8865 131.825 4.6556  128.112 9.2388  135.597 9.3846  112.438 4.1084 115.696 4.0557 -3.257530      5.773038  
1 1 1 -6  17 16 o 75.859  1.9745 57.928  2.0802  56.768  3.7267  59.394  4.7084  75.073  2.4820 76.644  3.0716 -1.570732      3.949068  
1 1 1 -6  17 17 o 35.316  1.6964 12.566  0.8448  12.018  1.6007  13.178  1.7891  34.514  2.3190 36.118  2.4767 -1.604164      3.392869  
1 1 1 -6  17 18 o 67.844  3.1962 47.976  2.9537  50.448  7.0918  46.212  5.0621  68.856  5.1498 66.832  3.7872 2.023842       6.392388  
1 1 1 -6  17 19 o 44.163  1.8971 19.773  1.1442  21.484  2.7627  18.563  1.9531  45.628  3.0274 42.697  2.2871 2.930412       3.794200  
1 1 1 -6  17 20 o 25.751  1.9481 6.3163  0.6106  8.9226  1.9508  5.1290  0.8887  29.072  3.3551 22.430  1.9810 6.641434       3.896263  
1 1 1 -6  17 21 o 42.873  2.0438 19.318  1.1982  21.231  2.8844  17.958  2.0496  44.324  3.2538 41.422  2.4740 2.902252       4.087575  
1 1 1 -6  17 22 o 9.4233  1.9206 0.9528  0.2445  0.9598  0.7657  0.9495  0.3592  9.4680  3.2936 9.3787  1.9767 0.8927536E-01  3.841232  
1 1 1 -6  17 23 o 6.4113  1.5827 0.4112  0.1790  0.2767  0.3434  0.5577  0.3739  5.6949  2.1701 7.1277  2.3045 -1.432774      3.165468  
1 1 1 -6  17 24 o 14.643  1.6965 2.5170  0.3502  2.3591  0.6616  2.6947  0.7442  14.222  2.3260 15.063  2.4701 -0.8412056     3.392924  
1 1 1 -6  18 1  o 8.2553  0.9870 0.6911  0.1128  0.7472  0.2345  0.6391  0.2173  8.6420  1.3565 7.8685  1.4340 0.7734599      1.973974  
1 1 1 -6  18 2  o 95.289  1.2182 90.064  1.4863  94.011  4.0493  87.774  2.3482  96.908  2.0892 93.670  1.2535 3.237762       2.436410  
1 1 1 -6  18 3  o 170.402 2.1563 291.063 5.1960  291.990 10.329  290.124 10.456  170.678 3.0258 170.126 3.0731 0.5526886      4.312680  
1 1 1 -6  18 4  o 181.208 1.8580 329.124 4.7485  326.349 9.8886  331.688 9.1354  180.457 2.7399 181.959 2.5103 -1.501404      3.715964  
1 1 1 -6  18 5  f 122.417 1.6059 149.965 2.7754  145.408 5.3261  154.924 5.7954  120.483 2.2103 124.351 2.3303 -3.868317      3.211799  
1 1 1 -6  18 6  o 29.656  1.3963 8.5032  0.5353  10.100  1.4890  7.6070  0.8358  31.744  2.3453 27.568  1.5159 4.176300       2.792558  
1 1 1 -6  18 7  o 80.780  1.2866 65.853  1.2881  63.603  3.6070  67.103  2.0035  79.668  2.2638 81.891  1.2233 -2.222809      2.573140  
1 1 1 -6  18 8  o 185.110 1.9152 342.004 4.8625  356.264 11.487  331.538 8.4317  188.357 3.0493 181.863 2.3181 6.494293       3.830411  
1 1 1 -6  18 9  o 77.618  2.2546 60.261  2.4148  63.172  5.6172  58.065  4.2356  79.201  3.5461 76.035  2.7853 3.166061       4.509208  
1 1 1 -6  18 10 o 7.2103  1.7585 0.4363  0.2285  0.1730  0.4718  0.6837  0.4431  6.1919  2.4893 8.2287  2.4846 -2.036811      3.517098  
1 1 1 -6  18 11 o 62.048  1.6525 38.439  1.4298  36.844  2.5757  40.429  3.2141  60.625  2.1243 63.472  2.5319 -2.847652      3.305010  
1 1 1 -6  18 12 o 21.556  1.5269 4.2649  0.4106  6.1820  1.2736  3.3529  0.6059  24.816  2.5661 18.296  1.6557 6.519545       3.053878  
1 1 1 -6  18 13 o 60.131  1.7820 36.227  1.4900  36.934  3.3532  35.662  2.6815  60.634  2.7651 59.627  2.2486 1.006977       3.563982  
1 1 1 -6  18 14 o 70.051  1.6121 49.503  1.5781  46.363  3.3804  52.252  2.9598  67.932  2.4881 72.171  2.0506 -4.238861      3.224212  
1 1 1 -6  18 15 o 61.323  1.4165 37.713  1.2279  36.373  2.4039  39.113  2.5100  60.211  1.9963 62.436  2.0101 -2.225227      2.832915  
1 1 1 -6  18 16 o 59.712  1.4263 35.809  1.1801  35.493  2.1083  36.210  2.6804  59.451  1.7732 59.974  2.2346 -0.5229874     2.852679  
1 1 1 -6  18 17 o 76.699  2.1737 59.778  2.2704  58.848  3.9066  61.069  5.4209  76.208  2.5631 77.190  3.5114 -0.9823532     4.347371  
1 1 1 -6  18 18 o 26.688  1.4115 7.0633  0.4994  7.9041  1.3016  6.5400  0.8102  27.896  2.3329 25.481  1.5898 2.415459       2.823096  
1 1 1 -6  18 19 o 32.214  1.2686 10.524  0.5770  9.7844  1.1504  11.268  1.1576  31.064  1.8516 33.364  1.7348 -2.300268      2.537286  
1 1 1 -6  18 20 o 35.003  1.6998 12.720  0.8345  12.239  1.7738  13.148  1.5758  34.281  2.5872 35.726  2.2054 -1.444839      3.399625  
1 1 1 -6  18 21 o 32.525  1.7993 11.148  0.8168  11.448  1.8118  10.901  1.4873  32.768  2.7647 32.282  2.3036 0.4853096      3.598604  
1 1 1 -6  18 22 o 10.082  1.7085 1.0084  0.2117  1.6586  0.6680  0.7068  0.3098  12.095  2.8122 8.0683  1.9409 4.026830       3.416984  
1 1 1 -6  18 23 o 29.285  2.8914 11.530  1.1837  12.475  2.6233  10.753  2.1569  29.753  4.4084 28.817  3.7425 0.9358349      5.782772  
1 1 1 -6  18 24 o 6.5778  1.5117 0.4966  0.1666  0.3506  0.3770  0.6121  0.2984  5.9253  2.2691 7.2304  1.9982 -1.305136      3.023473  
1 1 1 -6  19 1  o 201.526 1.8274 406.759 5.2063  394.683 10.206  419.335 10.628  198.476 2.5710 204.577 2.5975 -6.100677      3.654794  
1 1 1 -6  19 2  o 98.664  1.6333 96.825  2.2302  92.034  3.9241  103.132 5.1663  95.873  2.0465 101.454 2.5462 -5.580605      3.266671  
1 1 1 -6  19 3  o 198.373 1.7924 394.445 5.0264  388.650 10.155  400.126 9.9530  196.922 2.5783 199.823 2.4905 -2.901093      3.584723  
1 1 1 -6  19 4  o 48.346  1.5505 23.212  1.0456  21.347  1.8687  25.581  2.3741  46.167  2.0238 50.524  2.3495 -4.357227      3.100930  
1 1 1 -6  19 5  o 95.695  1.3114 92.167  1.5529  90.151  4.3773  93.276  2.4066  94.842  2.3077 96.548  1.2463 -1.706154      2.622747  
1 1 1 -6  19 6  o 29.605  1.0346 8.7410  0.4317  9.7510  0.9186  7.8455  0.8145  31.213  1.4715 27.998  1.4546 3.215128       2.069115  
1 1 1 -6  19 7  o 98.511  1.8523 95.158  2.1769  103.979 6.7059  90.919  3.2233  101.730 3.2959 95.292  1.6913 6.437721       3.704537  
1 1 1 -6  19 8  o 127.187 1.9640 161.653 3.4849  170.905 7.8299  154.232 6.2801  130.404 3.0021 123.969 2.5329 6.434967       3.927922  
1 1 1 -6  19 9  o 67.047  1.4468 44.645  1.3277  47.845  3.1809  42.353  2.2787  69.070  2.3027 65.025  1.7522 4.045090       2.893555  
1 1 1 -6  19 10 o 46.588  1.1912 21.638  0.7786  20.396  1.4288  23.125  1.7110  45.130  1.5830 48.046  1.7806 -2.916374      2.382483  
1 1 1 -6  19 11 f 60.077  1.7063 36.267  1.4400  35.218  3.0535  37.203  2.7251  59.240  2.5772 60.913  2.2369 -1.672703      3.412562  
1 1 1 -6  19 12 o 49.078  1.3078 23.907  0.8956  21.771  1.5993  26.627  2.0354  46.617  1.7154 51.539  1.9747 -4.922203      2.615691  
1 1 1 -6  19 13 f 88.229  2.2616 78.382  2.8217  77.756  5.5976  79.018  5.6899  87.876  3.1849 88.582  3.2117 -0.7051086     4.523116  
1 1 1 -6  19 14 o 101.659 1.9123 103.795 2.5866  104.734 6.4875  103.173 4.3017  101.927 3.1824 101.391 2.1213 0.5359879      3.824640  
1 1 1 -6  19 15 o 5.7514  1.5421 0.2330  0.1669  0.2833  0.4044  0.1976  0.2842  6.2587  2.3636 5.2441  1.9812 1.014681       3.084136  
1 1 1 -6  19 16 o 30.858  1.4037 9.5591  0.6045  9.7626  1.3427  9.3924  1.0996  31.141  2.1558 30.576  1.7982 0.5650311      2.807305  
1 1 1 -6  19 17 o 49.384  1.7925 24.730  1.2517  24.361  2.5012  25.100  2.5058  49.010  2.5517 49.757  2.5181 -0.7463646     3.584921  
1 1 1 -6  19 18 o 9.0579  1.3281 0.8651  0.1623  0.7193  0.3763  0.9758  0.2856  8.2720  2.2253 9.8438  1.4504 -1.571826      2.656288  
1 1 1 -6  19 19 o 36.754  1.6610 13.904  0.8286  13.542  1.9607  14.168  1.4349  36.187  2.7091 37.321  1.9224 -1.133732      3.321926  
1 1 1 -6  19 20 o 26.047  1.5925 6.9027  0.5298  7.4686  1.4573  6.5794  0.8324  26.671  2.7320 25.423  1.6371 1.247252       3.184942  
1 1 1 -6  19 21 o 9.5060  1.7491 0.9083  0.2070  1.3011  0.6545  0.7266  0.3027  10.781  2.9505 8.2312  1.8796 2.549520       3.498283  
1 1 1 -6  19 22 o 27.725  2.0649 8.6168  0.8009  9.3572  1.7837  8.0135  1.4537  28.576  3.1209 26.875  2.7046 1.701977       4.129708  
1 1 1 -6  19 23 o 11.616  1.5516 1.4792  0.2345  1.9362  0.6051  1.1900  0.3829  12.898  2.4346 10.335  1.9242 2.563048       3.103192  
1 1 1 -6  19 24 o 19.047  4.8545 0.0000  0.0000  ?       ?       7.0615  1.8551  ?       ?      19.047  4.8545 ?              ?         
1 1 1 -6  20 1  o 83.048  2.2828 68.633  2.6427  63.147  4.7119  75.640  6.0175  79.328  2.9699 86.767  3.4676 -7.439148      4.565610  
1 1 1 -6  20 2  o 40.327  0.6839 16.106  0.2856  16.635  1.0403  15.906  0.3936  40.773  1.2757 39.880  0.4935 0.8929558      1.367883  
1 1 1 -6  20 3  o 35.293  1.0981 12.475  0.5345  12.413  1.2254  12.523  0.9480  35.210  1.7401 35.375  1.3399 -0.1646500     2.196201  
1 1 1 -6  20 4  o 90.879  1.5360 83.491  1.8636  78.925  4.5418  86.668  3.1604  88.719  2.5597 93.040  1.6984 -4.321281      3.071907  
1 1 1 -6  20 5  o 170.392 2.5290 295.233 5.5387  278.104 14.479  305.844 8.9700  166.131 4.3577 174.652 2.5680 -8.521301      5.058043  
1 1 1 -6  20 6  f 89.100  1.7140 79.052  1.7865  81.156  5.5492  78.053  2.6347  89.896  3.0865 88.304  1.4918 1.591629       3.428088  
1 1 1 -6  20 7  o 69.638  1.3678 48.050  1.3176  53.119  3.0863  44.274  2.2992  72.792  2.1199 66.484  1.7291 6.308472       2.735681  
1 1 1 -6  20 8  o 107.188 1.3063 114.999 1.9360  116.003 4.4243  114.219 3.4424  107.580 2.0563 106.797 1.6117 0.7828140      2.612624  
1 1 1 -6  20 9  o 58.423  1.6133 33.871  1.3084  31.101  2.3030  37.515  3.0295  55.701  2.0673 61.144  2.4773 -5.442970      3.226587  
1 1 1 -6  20 10 o 45.592  1.2222 20.807  0.7876  20.005  1.5375  21.649  1.6151  44.692  1.7201 46.492  1.7369 -1.799759      2.444494  
1 1 1 -6  20 11 o 42.785  1.1983 18.342  0.7248  18.007  1.4610  18.672  1.4383  42.396  1.7230 43.175  1.6657 -0.7784805     2.396504  
1 1 1 -6  20 12 o 59.721  1.7263 35.795  1.4577  35.930  2.8859  35.657  2.9454  59.837  2.4115 59.604  2.4708 0.2329865      3.452530  
1 1 1 -6  20 13 o 146.849 1.6370 216.583 3.2627  216.914 5.6053  216.123 7.8071  147.079 1.9055 146.620 2.6624 0.4590149      3.274038  
1 1 1 -6  20 14 o 75.656  1.9599 57.668  2.0910  59.651  4.0622  55.565  4.3092  77.020  2.6371 74.292  2.9002 2.727684       3.919901  
1 1 1 -6  20 15 o 21.881  1.3334 4.9111  0.3987  3.4236  0.7896  6.4286  0.8055  18.448  2.1400 25.313  1.5912 -6.864811      2.666750  
1 1 1 -6  20 16 o 49.300  1.5460 24.489  1.0745  23.821  2.0390  25.234  2.2714  48.607  2.0974 49.993  2.2717 -1.385979      3.091909  
1 1 1 -6  20 17 o 49.319  1.9280 24.621  1.3296  26.695  2.9765  22.946  2.4029  51.120  2.9113 47.518  2.5284 3.602547       3.855969  
1 1 1 -6  20 18 o 17.581  1.6123 3.2636  0.3735  2.2137  0.7428  4.3257  0.7514  14.483  2.6640 20.679  1.8169 -6.195298      3.224649  
1 1 1 -6  20 19 o 27.355  1.7285 7.8935  0.6145  6.8164  1.5178  8.6264  1.0327  25.562  2.9687 29.148  1.7714 -3.585207      3.457061  
1 1 1 -6  20 20 o 22.069  1.6571 4.9850  0.4759  5.4456  1.2704  4.7091  0.7609  22.687  2.7999 21.452  1.7734 1.234451       3.314249  
1 1 1 -6  20 21 o 26.576  2.6149 8.2811  0.8332  7.4997  2.2043  8.7559  1.3394  24.411  4.6820 28.742  2.3301 -4.330948      5.229742  
1 1 1 -6  20 22 o 10.175  1.3806 1.1226  0.1931  0.6229  0.3514  1.7321  0.4286  7.4919  2.2013 12.857  1.6669 -5.365376      2.761231  
1 1 1 -6  20 23 o 6.6025  1.7336 0.3867  0.1788  0.8830  0.6060  0.1789  0.2537  8.4507  2.9311 4.7543  1.8521 3.696412       3.467253  
1 1 1 -6  21 1  o 110.910 3.0437 123.264 4.7015  117.320 8.4229  130.775 10.641  107.975 3.9004 113.844 4.6736 -5.868553      6.087335  
1 1 1 -6  21 2  o 171.040 3.1731 295.408 7.6564  280.788 15.621  309.463 15.017  166.821 4.6818 175.259 4.2842 -8.437866      6.346180  
1 1 1 -6  21 3  o 102.550 2.8124 105.714 2.9572  106.099 10.782  105.569 4.0748  102.435 5.2631 102.665 1.9845 -0.2306519     5.624769  
1 1 1 -6  21 4  o 184.066 1.5214 339.397 3.9064  340.040 8.6412  338.866 7.1294  184.192 2.3457 183.940 1.9380 0.2516785      3.042705  
1 1 1 -6  21 5  o 72.091  1.2379 50.890  1.0812  55.743  3.2609  48.483  1.6175  74.575  2.1863 69.607  1.1619 4.967758       2.475867  
1 1 1 -6  21 6  o 88.257  1.6034 78.168  1.9294  77.790  4.5622  78.445  3.3434  88.034  2.5912 88.481  1.8893 -0.4474564     3.206827  
1 1 1 -6  21 7  o 132.130 1.9191 174.141 3.3739  181.036 8.5452  169.641 5.5751  134.177 3.1843 130.083 2.1429 4.094421       3.838187  
1 1 1 -6  21 8  o 14.847  1.0449 2.1333  0.2127  1.5500  0.3593  2.9796  0.5213  12.443  1.4438 17.251  1.5109 -4.807878      2.089848  
1 1 1 -6  21 9  o 149.973 2.2221 225.677 4.2508  227.869 11.522  224.396 6.7358  150.354 3.8316 149.592 2.2514 0.7615967      4.444123  
1 1 1 -6  21 10 f 83.127  1.5594 69.250  1.7986  69.655  4.0599  68.928  3.2293  83.320  2.4363 82.934  1.9469 0.3858566      3.118705  
1 1 1 -6  21 11 o 68.496  1.8125 47.071  1.7545  45.380  3.4126  48.860  3.6111  67.233  2.5378 69.758  2.5883 -2.524323      3.624921  
1 1 1 -6  21 12 o 92.279  2.0132 86.000  2.5781  82.311  5.7146  89.032  4.6972  90.407  3.1605 94.150  2.4945 -3.743340      4.026322  
1 1 1 -6  21 13 o 23.702  1.1811 5.6347  0.3945  5.7246  0.7572  5.5368  0.8238  23.902  1.5838 23.502  1.7526 0.4006672      2.362249  
1 1 1 -6  21 14 o 82.402  1.6992 68.499  1.8936  67.225  4.5427  69.410  3.2471  81.659  2.7815 83.146  1.9526 -1.486931      3.398498  
1 1 1 -6  21 15 o 18.120  1.3372 3.1998  0.3257  3.8695  0.8409  2.7764  0.5317  19.608  2.1442 16.632  1.5984 2.975115       2.674439  
1 1 1 -6  21 16 o 41.566  2.3479 17.682  1.3794  16.900  2.7399  18.475  2.7780  40.625  3.3722 42.507  3.2677 -1.881908      4.695724  
1 1 1 -6  21 17 o 27.363  1.5089 7.7742  0.5624  6.1406  1.2103  9.1923  1.0506  24.549  2.4650 30.177  1.7408 -5.627632      3.017721  
1 1 1 -6  21 18 o 25.145  1.8145 6.7554  0.5564  5.6543  1.5074  7.3996  0.8820  23.247  3.2421 27.044  1.6307 -3.797770      3.629094  
1 1 1 -6  21 19 o 16.278  2.0083 3.0898  0.4284  1.2091  0.8767  4.8865  0.8376  10.700  3.5300 21.855  1.9162 -11.15422      4.016593  
1 1 1 -6  21 20 o 7.2007  1.5593 0.5253  0.1649  0.6753  0.4277  0.4312  0.2684  7.9769  2.4475 6.4244  1.9326 1.552579       3.118533  
1 1 1 -6  21 21 o 7.7878  1.6375 0.6461  0.1941  0.3841  0.5530  0.7878  0.2991  7.0127  2.7338 8.5629  1.8031 -1.550197      3.274901  
1 1 1 -6  21 22 o 5.4150  1.5043 0.2062  0.1673  0.3621  0.3817  0.0845  0.2977  6.1904  2.3051 4.6395  1.9334 1.550901       3.008563  
1 1 1 -6  21 23 o 14.185  2.5472 3.0886  0.5296  2.5679  1.4610  3.3847  0.8308  11.549  4.4558 16.821  2.4696 -5.271341      5.094432  
1 1 1 -6  22 1  o 12.429  1.6358 1.4311  0.2380  1.1428  0.3424  2.0882  0.7802  10.684  1.6024 14.175  2.8523 -3.490559      3.271574  
1 1 1 -6  22 2  o 50.181  2.4546 24.829  1.6048  23.272  2.5561  27.455  4.3118  48.165  2.6535 52.197  4.1303 -4.032524      4.909195  
1 1 1 -6  22 3  o 88.236  2.3484 78.575  2.8974  74.646  6.2255  81.996  5.4197  86.121  3.6144 90.351  2.9993 -4.230621      4.696753  
1 1 1 -6  22 4  o 16.910  1.4421 3.0072  0.3068  2.3418  0.7757  3.4426  0.5076  15.276  2.5388 18.545  1.3685 -3.268831      2.884151  
1 1 1 -6  22 5  o 63.494  2.1311 40.865  1.6772  39.336  4.6863  41.717  2.6120  62.472  3.7507 64.515  2.0244 -2.042488      4.262152  
1 1 1 -6  22 6  o 83.678  1.5173 70.872  1.6093  67.660  4.3294  72.773  2.5614  82.100  2.6366 85.255  1.5022 -3.154259      3.034552  
1 1 1 -6  22 7  o 67.515  1.2360 45.885  1.0548  44.832  2.8734  46.496  1.6665  66.870  2.1485 68.159  1.2225 -1.289383      2.471965  
1 1 1 -6  22 8  o 63.917  1.5862 41.120  1.4259  37.583  2.9207  44.495  2.7860  61.209  2.3859 66.625  2.0908 -5.415096      3.172356  
1 1 1 -6  22 9  o 17.344  1.7196 3.0064  0.4135  3.1166  0.9449  2.9207  0.7351  17.619  2.6815 17.068  2.1534 0.5509319      3.439142  
1 1 1 -6  22 10 o 62.053  1.7616 38.823  1.5347  33.167  3.0486  44.558  3.0905  57.466  2.6525 66.641  2.3188 -9.175125      3.523136  
1 1 1 -6  22 11 o 121.618 2.6134 148.423 4.0491  152.219 11.047  146.227 6.3921  122.582 4.5058 120.653 2.6490 1.928391       5.226791  
1 1 1 -6  22 12 o 126.984 2.4009 161.900 3.9446  166.009 10.479  159.420 6.3260  128.015 4.0927 125.953 2.5113 2.061111       4.801744  
1 1 1 -6  22 13 o 70.275  1.9832 49.657  1.9621  48.799  3.7003  50.626  4.1767  69.652  2.6563 70.897  2.9456 -1.245071      3.966397  
1 1 1 -6  22 14 o 44.530  1.8844 19.353  0.9893  21.992  3.1312  18.135  1.4463  46.555  3.3630 42.505  1.7013 4.049614       3.768843  
1 1 1 -6  22 15 o 78.077  3.9203 67.078  2.4700  59.111  11.125  69.352  3.1749  73.151  7.6039 83.003  1.9125 -9.851776      7.840689  
1 1 1 -6  22 16 o 12.645  1.8214 1.6486  0.2832  1.6763  0.8116  1.6338  0.4350  12.553  3.2177 12.737  1.7077 -0.1840715     3.642785  
1 1 1 -6  22 17 o 32.390  1.6517 10.660  0.7239  10.856  1.7531  10.522  1.2332  32.545  2.6933 32.236  1.9128 0.3097153      3.303440  
1 1 1 -6  22 18 o 22.399  1.6890 5.2365  0.5177  4.4014  1.1307  5.9417  0.9548  20.634  2.7399 24.164  1.9757 -3.530455      3.377918  
1 1 1 -6  22 19 o 44.401  3.6609 23.397  2.2501  21.768  4.8836  24.789  4.1728  42.084  5.8022 46.719  4.4658 -4.635151      7.321793  
1 1 1 -6  22 20 o 10.102  1.8931 0.9612  0.1997  1.5205  0.8574  0.7914  0.2603  11.535  3.4510 8.6692  1.5577 2.865984       3.786270  
1 1 1 -6  22 21 f 20.806  1.8065 4.6966  0.4820  4.9647  1.2934  4.5373  0.7684  20.835  3.1039 20.778  1.8492 0.5706787E-01  3.612992  
1 1 1 -6  22 22 o 17.901  2.6111 4.3061  0.5909  4.0048  1.5704  4.4878  0.9473  15.891  4.6488 19.911  2.3789 -4.020491      5.222135  
1 1 1 -6  22 23 o 8.5360  1.8384 0.9436  0.2483  0.7636  0.5723  1.0816  0.4385  7.7183  2.8310 9.3537  2.3460 -1.635383      3.676723  
1 1 1 -6  23 1  o 72.711  2.5590 53.849  2.4719  50.264  6.0532  56.323  4.1779  70.536  4.2909 74.886  2.7895 -4.350166      5.117916  
1 1 1 -6  23 2  o 43.568  1.8584 19.022  1.1408  19.730  2.4254  18.393  2.1540  44.325  2.7359 42.811  2.5157 1.513710       3.716745  
1 1 1 -6  23 3  f 37.853  2.7094 14.298  1.3308  13.830  2.1292  15.078  3.5490  37.104  2.8693 38.603  4.5968 -1.499123      5.418774  
1 1 1 -6  23 4  o 119.939 6.6602 145.911 6.1997  142.585 7.7364  159.330 31.214  119.064 3.2488 120.813 12.918 -1.748695      13.32047  
1 1 1 -6  23 5  o 45.243  1.2754 20.721  0.6813  19.878  2.0442  21.142  1.0219  44.520  2.2958 45.965  1.1116 -1.444969      2.550723  
1 1 1 -6  23 6  o 170.109 2.7096 294.040 5.7776  283.559 15.861  300.046 9.0880  167.336 4.7392 172.882 2.6284 -5.545990      5.419271  
1 1 1 -6  23 7  o 85.543  1.6282 73.131  1.5534  74.046  5.1198  72.733  2.2300  85.842  2.9821 85.244  1.3080 0.5985489      3.256348  
1 1 1 -6  23 8  o 159.160 2.2306 255.301 4.3492  252.670 12.486  256.707 6.6740  158.289 3.9440 160.032 2.0852 -1.743393      4.461275  
1 1 1 -6  23 9  o 146.261 2.5687 216.620 5.1763  208.210 11.750  223.242 9.2518  143.553 4.0927 148.969 3.1053 -5.416077      5.137432  
1 1 1 -6  23 10 o 134.498 3.3400 185.156 4.5305  179.348 16.620  187.332 6.2283  132.343 6.2792 136.654 2.2789 -4.310608      6.679901  
1 1 1 -6  23 11 o 58.273  2.0651 34.588  1.6128  31.901  3.8613  36.515  2.7696  56.235  3.4331 60.310  2.2962 -4.074493      4.130233  
1 1 1 -6  23 12 o 24.235  1.7298 5.8987  0.5231  5.9080  1.4657  5.8935  0.8135  24.220  3.0257 24.250  1.6774 -0.3009415E-01 3.459574  
1 1 1 -6  23 13 o 89.143  2.6975 81.241  3.0693  78.862  8.1841  82.669  4.9112  87.738  4.6639 90.549  2.7119 -2.810875      5.395063  
1 1 1 -6  23 14 o 68.591  3.2925 48.650  2.9962  47.727  7.4575  49.270  5.0085  67.631  5.5134 69.551  3.6006 -1.920280      6.584960  
1 1 1 -6  23 15 o 50.948  2.2638 26.451  1.5348  26.853  3.8469  26.184  2.5537  51.063  3.7669 50.834  2.5118 0.2286682      4.527503  
1 1 1 -6  23 16 o 19.940  1.6956 4.2010  0.4440  3.2470  1.0304  4.9233  0.7800  17.795  2.8952 22.085  1.7660 -4.289284      3.391276  
1 1 1 -6  23 17 o 31.005  1.6216 9.8625  0.6958  9.3917  1.5506  10.246  1.2623  30.251  2.5629 31.759  1.9873 -1.508387      3.243178  
1 1 1 -6  23 18 o 14.705  1.7669 2.2848  0.3211  2.2471  0.8642  2.3071  0.5111  14.346  3.1000 15.065  1.6962 -0.7189865     3.533715  
1 1 1 -6  23 19 o 27.089  1.6969 7.7187  0.6432  6.8507  1.3300  8.5316  1.2456  25.498  2.6080 28.679  2.1716 -3.181690      3.393702  
1 1 1 -6  23 20 o 20.605  1.8615 4.6048  0.5012  4.3944  1.2610  4.7435  0.8317  19.878  3.1718 21.333  1.9494 -1.454649      3.722952  
1 1 1 -6  23 21 o 13.576  1.7438 2.0773  0.3119  1.9901  0.7403  2.1407  0.5391  12.965  2.9244 14.187  1.9001 -1.221316      3.487518  
1 1 1 -6  23 22 o 12.231  2.0796 1.8589  0.3308  1.9249  0.9474  1.8235  0.5082  11.610  3.6593 12.853  1.9769 -1.243216      4.159173  
1 1 1 -6  24 1  o 59.197  2.0397 35.153  1.6948  35.884  3.6712  34.527  3.1480  59.750  3.0721 58.645  2.6840 1.105473       4.079439  
1 1 1 -6  24 2  o 18.312  1.8730 3.2879  0.4725  2.7782  0.8058  4.0104  1.1423  16.641  2.4212 19.982  2.8585 -3.340111      3.746089  
1 1 1 -6  24 3  o 24.196  2.0764 5.7949  0.6993  5.0222  1.2314  6.8104  1.6184  22.364  2.7532 26.028  3.1090 -3.664003      4.152835  
1 1 1 -6  24 4  o 56.000  1.9023 31.421  1.5035  29.544  2.8662  33.492  3.1625  54.248  2.6418 57.751  2.7380 -3.502686      3.804682  
1 1 1 -6  24 5  o 105.399 2.3330 110.915 0.9320  112.823 9.7985  110.714 1.0300  105.584 4.6402 105.214 0.4895 0.3699875      4.665907  
1 1 1 -6  24 6  o 117.806 2.6563 131.927 2.0178  152.113 12.749  128.131 2.3972  122.450 5.2059 113.161 1.0592 9.288986       5.312548  
1 1 1 -6  24 7  o 100.370 1.7746 98.330  1.5366  106.216 6.9943  96.110  1.9692  102.732 3.4041 98.009  1.0046 4.724007       3.549266  
1 1 1 -6  24 8  o 49.354  1.5433 24.656  1.0366  22.970  2.4054  25.933  1.8216  47.834  2.5144 50.874  1.7903 -3.040134      3.086651  
1 1 1 -6  24 9  o 9.7289  1.7388 0.0000  0.0000  ?       ?       0.9774  0.3261  ?       ?      9.7289  1.7388 ?              ?         
1 1 1 -6  24 10 o 114.973 2.5274 133.508 2.9350  133.190 10.865  133.625 4.0213  114.476 4.7454 115.469 1.7413 -0.9935760     5.054774  
1 1 1 -6  24 11 o 8.0293  1.9547 0.5121  0.2047  0.8871  0.8023  0.3837  0.2748  9.8250  3.3758 6.2336  1.9715 3.591331       3.909363  
1 1 1 -6  24 12 o 71.856  2.6149 53.521  2.1695  48.925  6.5843  55.779  3.2357  69.195  4.7578 74.516  2.1712 -5.320862      5.229739  
1 1 1 -6  24 13 o 46.867  1.9390 22.356  1.1773  21.480  3.0528  22.906  1.9163  46.004  3.3180 47.730  2.0075 -1.725891      3.877975  
1 1 1 -6  24 14 f 63.411  2.5495 41.593  2.1702  39.010  5.1936  43.447  3.7280  61.415  4.2283 65.408  2.8498 -3.992973      5.099065  
1 1 1 -6  24 15 o 35.460  1.5614 12.761  0.7791  11.964  1.6106  13.507  1.5089  34.359  2.3438 36.561  2.0636 -2.201900      3.122766  
1 1 1 -6  24 16 f 27.039  1.3590 7.3474  0.4964  7.7324  1.2204  7.0835  0.8367  27.577  2.2127 26.502  1.5785 1.074907       2.718043  
1 1 1 -6  24 17 o 35.092  1.7455 12.611  0.8610  13.411  1.8691  11.927  1.5963  36.072  2.5907 34.112  2.3398 1.959599       3.490962  
1 1 1 -6  24 18 o 35.401  2.2526 13.308  1.0541  13.715  2.6726  13.042  1.7407  35.392  3.7757 35.409  2.4579 -0.1715469E-01 4.505290  
1 1 1 -6  24 19 o 18.909  1.4932 3.7783  0.3862  3.2522  0.8518  4.2147  0.7064  17.569  2.4242 20.250  1.7441 -2.681654      2.986453  
1 1 1 -6  24 20 f 24.629  2.3332 6.9224  0.7900  6.9036  1.8045  6.9370  1.4050  24.171  3.7327 25.087  2.8003 -0.9158878     4.666304  
1 1 1 -6  24 21 o 13.103  1.9120 2.0498  0.3236  1.7931  0.8279  2.2144  0.5311  11.829  3.3483 14.377  1.8471 -2.547963      3.824009  
1 1 1 -6  24 22 o 13.118  2.3833 2.4851  0.4571  2.0027  1.0038  2.8885  0.8394  11.266  3.7772 14.970  2.9073 -3.703368      4.766507  
1 1 1 -6  25 1  o 91.141  2.7219 83.592  3.4898  80.978  6.5296  86.593  7.4961  89.654  3.6416 92.629  4.0463 -2.975410      5.443705  
1 1 1 -6  25 2  o 26.933  2.1421 7.1553  0.7998  8.5986  1.8865  6.0929  1.3886  29.238  3.2262 24.629  2.8190 4.609039       4.284249  
1 1 1 -6  25 3  o 93.672  2.4906 87.995  3.2140  85.707  5.6347  91.032  7.4814  92.340  3.0510 95.003  3.9374 -2.662834      4.981184  
1 1 1 -6  25 4  o 146.595 2.5006 216.297 5.1744  214.956 9.9753  217.742 10.751  146.156 3.4125 147.033 3.6561 -0.8765717     5.001261  
1 1 1 -6  25 5  o 53.514  2.4228 28.601  1.7608  27.528  2.9919  30.135  4.2792  52.354  2.8574 54.673  3.9135 -2.319263      4.845614  
1 1 1 -6  25 6  o 85.974  1.7900 70.694  1.2903  80.595  6.1562  68.068  1.6325  89.467  3.4405 82.480  0.9896 6.987381       3.579968  
1 1 1 -6  25 7  o 28.088  1.4917 7.9955  0.5614  7.4572  1.3511  8.3782  0.9606  27.256  2.4784 28.920  1.6608 -1.664276      2.983432  
1 1 1 -6  25 8  o 51.290  1.8813 26.258  1.3527  28.568  2.9953  24.355  2.4666  53.322  2.8086 49.258  2.5038 4.064655       3.762646  
1 1 1 -6  25 9  f 69.203  1.5916 47.840  1.4595  49.155  3.7137  46.988  2.4046  69.934  2.6551 68.472  1.7559 1.461723       3.183202  
1 1 1 -6  25 10 f 92.539  1.8882 87.672  2.0855  81.438  6.0900  90.919  3.1715  89.831  3.3897 95.246  1.6649 -5.414383      3.776494  
1 1 1 -6  25 11 o 110.361 2.5356 123.271 3.6971  122.469 9.3476  123.796 6.1161  109.818 4.2560 110.904 2.7574 -1.085320      5.071133  
1 1 1 -6  25 12 o 13.572  2.0426 1.6773  0.2761  2.4355  1.1490  1.4374  0.3634  15.173  3.7927 11.972  1.5179 3.201370       4.085167  
1 1 1 -6  25 13 o 44.898  2.3355 21.055  1.2154  18.929  3.6442  22.119  1.8237  42.904  4.2469 46.892  1.9446 -3.987316      4.670951  
1 1 1 -6  25 14 o 30.691  1.5325 9.4966  0.6448  9.6482  1.5125  9.3839  1.1238  30.861  2.4505 30.521  1.8411 0.3401527      3.065017  
1 1 1 -6  25 15 o 28.026  1.4274 8.0732  0.5476  7.0531  1.2183  8.9061  0.9946  26.339  2.3127 29.714  1.6737 -3.374586      2.854781  
1 1 1 -6  25 16 o 11.467  1.2724 1.2237  0.1848  1.7897  0.5587  0.9438  0.2762  13.260  2.1067 9.6752  1.4275 3.584430       2.544797  
1 1 1 -6  25 17 o 35.676  1.9040 13.244  0.9442  13.242  2.1082  13.245  1.7102  35.524  2.9672 35.827  2.3867 -0.3030777     3.807993  
1 1 1 -6  25 18 o 15.082  1.4995 2.2897  0.2829  2.5851  0.8153  2.1328  0.4331  15.682  2.5995 14.482  1.4954 1.199739       2.998936  
1 1 1 -6  25 19 o 28.176  2.0734 8.6745  0.8034  8.7067  1.8462  8.6496  1.4223  27.892  3.3095 28.459  2.4988 -0.5674877     4.146872  
1 1 1 -6  25 20 o 8.4820  1.7979 0.7691  0.2108  0.9884  0.6178  0.6555  0.3201  9.2587  2.9589 7.7053  2.0432 1.553465       3.595752  
1 1 1 -6  25 21 o 14.860  2.0215 2.6651  0.3834  2.6887  0.9903  2.6503  0.6255  14.187  3.5060 15.533  2.0135 -1.346221      4.043019  
1 1 1 -6  25 22 o 13.262  2.1282 2.4279  0.3893  2.1914  0.8489  2.6282  0.7190  12.119  3.3776 14.405  2.5900 -2.286358      4.256332  
1 1 1 -6  26 1  o 121.441 2.2959 147.982 3.8326  145.974 6.7120  150.653 8.9338  120.573 2.7834 122.310 3.6521 -1.737038      4.591857  
1 1 1 -6  26 2  o 40.402  2.1512 16.475  1.2154  17.324  2.2819  15.508  2.6005  41.539  2.7467 39.266  3.3114 2.273056       4.302306  
1 1 1 -6  26 3  o 102.076 2.4880 105.206 2.2444  105.479 2.9219  104.304 9.6798  102.646 1.4233 101.506 4.7681 1.140480       4.975984  
1 1 1 -6  26 4  o 55.398  2.9596 30.942  2.3035  31.852  4.9759  30.159  4.2889  56.120  4.4332 54.675  3.9222 1.445137       5.919239  
1 1 1 -6  26 5  o 82.950  3.6814 69.506  4.0158  67.909  6.5504  72.036  10.378  82.006  3.9938 83.893  6.1855 -1.887062      7.362801  
1 1 1 -6  26 6  o 117.107 8.7875 147.272 4.6976  152.200 39.515  146.607 5.3314  113.312 17.436 120.902 2.2048 -7.590187      17.57510  
1 1 1 -6  26 7  o 41.708  1.5546 17.729  0.8600  16.048  2.0912  18.904  1.4607  39.976  2.6156 43.441  1.6813 -3.465153      3.109297  
1 1 1 -6  26 8  o 38.741  1.3853 15.126  0.6725  14.781  1.8576  15.322  1.0541  38.364  2.4210 39.117  1.3473 -0.7532768     2.770670  
1 1 1 -6  26 9  o 23.202  1.5469 4.9872  0.4124  6.6152  1.4144  4.3173  0.5820  25.642  2.7580 20.762  1.4017 4.880465       3.093774  
1 1 1 -6  26 10 o 108.128 3.1485 120.530 3.7134  114.459 12.285  123.160 5.3222  105.538 5.8202 110.717 2.4035 -5.179131      6.296918  
1 1 1 -6  26 11 o 58.445  2.1809 34.657  1.7659  33.537  3.9497  35.564  3.1940  57.509  3.4340 59.381  2.6894 -1.871456      4.361802  
1 1 1 -6  26 12 o 72.389  2.5359 53.222  2.4564  54.109  6.0931  52.623  4.1155  72.654  4.1932 72.124  2.8530 0.5294037      5.071787  
1 1 1 -6  26 13 o 28.813  1.7218 8.7572  0.6310  6.9892  1.5766  9.9369  1.0520  26.194  3.0095 31.432  1.6735 -5.238533      3.443504  
1 1 1 -6  26 14 o 29.145  1.8496 8.9863  0.6971  7.1345  1.6849  10.293  1.1890  26.353  3.1968 31.936  1.8615 -5.582087      3.699257  
1 1 1 -6  26 15 o 11.753  1.3359 1.4649  0.2074  1.0723  0.4382  1.8177  0.3937  10.074  2.2339 13.432  1.4655 -3.358155      2.671707  
1 1 1 -6  26 16 o 35.233  2.0234 12.837  0.9794  13.137  2.2837  12.612  1.7148  35.423  3.2235 35.043  2.4467 0.3794556      4.046824  
1 1 1 -6  26 17 o 8.7825  1.6878 0.8141  0.1966  0.6976  0.6118  0.8693  0.2897  8.4596  2.9440 9.1054  1.6517 -0.6458454     3.375631  
1 1 1 -6  26 18 o 28.088  2.1023 8.5352  0.7826  8.3756  1.9371  8.6434  1.3132  27.443  3.5293 28.732  2.2852 -1.288879      4.204527  
1 1 1 -6  26 19 o 18.302  1.8190 3.6497  0.4054  3.6329  1.1022  3.6594  0.6412  17.800  3.2137 18.804  1.7050 -1.003736      3.638015  
1 1 1 -6  26 20 o 10.385  1.6684 1.2819  0.2365  0.8610  0.6032  1.5535  0.3891  8.6098  2.9280 12.159  1.6001 -3.549448      3.336706  
1 1 1 -6  26 21 o 11.892  1.3935 1.5967  0.2276  1.5411  0.4757  1.6478  0.4365  11.519  2.1448 12.264  1.7797 -0.7441034     2.787029  
1 1 1 -6  27 1  o 71.615  1.8219 51.454  1.8427  52.811  3.8276  50.194  3.5534  72.518  2.6391 70.712  2.5126 1.806107       3.643894  
1 1 1 -6  27 2  o 95.388  2.2335 90.338  2.7848  96.917  7.3699  86.342  4.4761  98.022  3.7593 92.755  2.4129 5.267120       4.467028  
1 1 1 -6  27 3  o 52.176  2.8870 27.551  2.1249  29.125  4.1884  25.930  4.3132  53.715  3.8987 50.638  4.2589 3.077190       5.773912  
1 1 1 -6  27 4  o 77.899  2.2073 61.356  2.1721  59.886  5.9158  62.208  3.4324  77.041  3.8394 78.758  2.1791 -1.717606      4.414683  
1 1 1 -6  27 5  o 51.154  2.3528 26.342  1.6928  26.363  3.1954  26.319  3.6000  51.195  3.1208 51.112  3.5217 0.8340454E-01  4.705533  
1 1 1 -6  27 6  o 50.549  2.3786 25.738  1.6836  25.659  3.1120  25.831  3.6680  50.495  3.0814 50.603  3.6243 -0.1075592     4.757197  
1 1 1 -6  27 7  o 94.840  1.9335 87.895  1.0524  94.127  7.3541  86.854  1.2282  96.500  3.8104 93.180  0.6591 3.319862       3.866987  
1 1 1 -6  27 8  o 79.735  2.3546 65.427  1.9988  61.106  6.7963  67.228  2.8317  77.576  4.3804 81.894  1.7288 -4.318420      4.709219  
1 1 1 -6  27 9  o 35.159  1.5087 12.441  0.6785  12.278  1.8175  12.538  1.0828  34.944  2.6006 35.375  1.5304 -0.4315491     3.017481  
1 1 1 -6  27 10 o 73.235  1.9413 54.020  1.8284  54.421  4.8807  53.779  2.9237  73.304  3.3291 73.166  1.9980 0.1377182      3.882652  
1 1 1 -6  27 11 o 18.616  1.8168 3.8082  0.4059  2.5953  0.9913  4.6493  0.6874  15.708  3.2640 21.524  1.5968 -5.815639      3.633679  
1 1 1 -6  27 12 o 70.646  4.0791 53.016  3.7416  53.700  9.7432  52.590  6.0742  70.032  6.9563 71.260  4.2620 -1.228729      8.158101  
1 1 1 -6  27 13 o 31.189  1.5964 9.8307  0.6831  9.9499  1.5964  9.7416  1.1941  31.303  2.5499 31.076  1.9213 0.2271519      3.192750  
1 1 1 -6  27 14 o 45.463  2.0067 21.276  1.2844  18.948  2.5610  23.618  2.5768  42.898  2.9850 48.027  2.6827 -5.128784      4.013321  
1 1 1 -6  27 15 o 52.251  2.8152 29.254  2.0757  26.504  4.0564  32.135  4.2509  49.644  4.0855 54.858  3.8744 -5.213913      5.630489  
1 1 1 -6  27 16 o 7.3777  1.5282 0.4987  0.1261  0.6793  0.5359  0.4431  0.1650  8.2460  2.7598 6.5094  1.3132 1.736631       3.056330  
1 1 1 -6  27 17 o 41.668  2.6881 19.197  1.5105  19.779  3.6602  18.787  2.5719  41.481  4.4118 41.854  3.0725 -0.3723030     5.376278  
1 1 1 -6  27 18 o 5.9316  1.6323 0.2491  0.1504  0.2750  0.6032  0.2405  0.2004  6.8773  2.7944 4.9859  1.6878 1.891332       3.264553  
1 1 1 -6  27 19 o 9.9941  1.8783 1.1115  0.2396  1.1548  0.7659  1.0919  0.3487  9.9205  3.2994 10.068  1.7962 -0.1472530     3.756622  
1 1 1 -6  27 20 o 10.388  1.4519 1.1864  0.1999  1.3150  0.4948  1.0992  0.3355  10.611  2.3893 10.164  1.6504 0.4467125      2.903867  
1 1 1 -6  27 21 o 6.7544  1.6521 0.4597  0.1544  0.9183  0.5542  0.2827  0.2140  8.3691  2.8065 5.1398  1.7438 3.229271       3.304157  
1 1 1 -6  28 1  o 32.318  2.1893 10.450  0.9953  11.497  2.1621  9.5564  1.8442  33.804  3.1980 30.831  2.9908 2.973568       4.378543  
1 1 1 -6  28 2  o 128.791 9.6207 184.007 7.9610  184.490 9.6165  181.686 46.243  135.314 3.5534 122.269 18.910 13.04475       19.24142  
1 1 1 -6  28 3  o 117.184 3.5369 140.151 5.4010  142.570 8.8319  136.342 13.904  118.894 3.7142 115.473 6.0204 3.421745       7.073875  
1 1 1 -6  28 4  o 27.511  2.0472 7.6647  0.7858  6.9718  1.6731  8.2783  1.4815  26.315  3.1791 28.708  2.5804 -2.392981      4.094491  
1 1 1 -6  28 5  o 69.378  2.8413 49.893  2.1544  51.730  3.1049  45.729  7.0371  71.802  2.1622 66.954  5.2552 4.847679       5.682569  
1 1 1 -6  28 6  o 97.225  3.3510 96.171  4.6072  96.554  9.1649  95.785  9.2645  97.432  4.7032 97.018  4.7746 0.4135895      6.702050  
1 1 1 -6  28 7  o 67.888  1.6109 46.334  0.6061  46.196  4.3053  46.357  0.7053  67.697  3.1798 68.079  0.5180 -0.3818359     3.221730  
1 1 1 -6  28 8  o 77.083  2.2510 61.194  1.6230  57.433  6.4482  62.460  2.1690  75.198  4.2875 78.968  1.3733 -3.769547      4.502035  
1 1 1 -6  28 9  o 121.577 3.1674 152.907 4.3712  146.636 13.750  155.829 6.4085  118.802 5.7871 124.352 2.5767 -5.550003      6.334825  
1 1 1 -6  28 10 o 39.195  1.5491 15.575  0.8303  14.705  1.9119  16.242  1.4676  38.182  2.5036 40.208  1.8250 -2.026096      3.098139  
1 1 1 -6  28 11 o 46.986  1.7756 22.288  1.1142  22.585  2.7743  22.088  1.8621  47.145  2.9423 46.826  1.9883 0.3185463      3.551130  
1 1 1 -6  28 12 o 60.319  2.8033 37.772  2.3100  36.859  5.3775  38.461  4.0496  59.366  4.5291 61.273  3.3046 -1.907894      5.606527  
1 1 1 -6  28 13 o 48.008  2.5683 24.098  1.5960  23.489  4.1406  24.481  2.5971  47.070  4.3984 48.945  2.6531 -1.875351      5.136568  
1 1 1 -6  28 14 o 34.066  1.6262 11.944  0.7698  10.594  1.6431  13.135  1.4482  32.160  2.5546 35.973  2.0129 -3.812283      3.252352  
1 1 1 -6  28 15 o 25.666  1.5367 6.6762  0.5155  6.9934  1.3510  6.4806  0.8336  26.036  2.5944 25.296  1.6476 0.7403069      3.073386  
1 1 1 -6  28 16 f 45.471  8.0032 44.824  5.8528  36.188  13.688  51.274  10.225  33.020  13.353 57.922  8.8263 -24.90150      16.00644  
1 1 1 -6  28 17 o 9.3098  1.5397 0.9141  0.1902  1.0747  0.4867  0.8111  0.3121  9.9059  2.4638 8.7137  1.8472 1.192252       3.079318  
1 1 1 -6  28 18 o 26.203  2.2077 7.6492  0.8000  7.9090  1.8257  7.4465  1.4239  26.267  3.4753 26.139  2.7238 0.1280022      4.415488  
1 1 1 -6  28 19 o 22.080  2.4388 5.9321  0.6764  6.3485  1.7618  5.6726  1.0978  21.613  4.2265 22.547  2.4345 -0.9346828     4.877536  
1 1 1 -6  28 20 f 5.4558  1.3251 0.3089  0.1231  0.2590  0.2947  0.3447  0.2115  5.3130  2.0145 5.5986  1.7220 -0.2855387     2.650231  
1 1 1 -6  29 1  o 105.734 2.6376 112.455 3.5615  114.762 9.6591  111.107 5.6416  106.335 4.5418 105.134 2.6831 1.201714       5.275123  
1 1 1 -6  29 2  o 41.809  2.1007 17.646  1.2358  19.834  2.4873  15.485  2.4561  44.408  2.8005 39.210  3.1320 5.198025       4.201493  
1 1 1 -6  29 3  o 36.070  1.9736 13.089  1.0007  15.309  2.0830  11.037  1.9261  39.022  2.6690 33.117  2.9081 5.905006       3.947186  
1 1 1 -6  29 4  o 133.070 3.5154 180.307 6.2659  179.517 10.538  181.465 15.456  133.173 3.9566 132.968 5.8119 0.2051086      7.030825  
1 1 1 -6  29 5  o 97.805  2.4007 96.511  3.2099  96.740  7.5517  96.342  5.5830  97.774  3.8618 97.835  2.8532 -0.6105804E-01 4.801488  
1 1 1 -6  29 6  f 54.963  2.7310 31.588  1.9172  34.968  3.1728  26.427  4.8446  58.967  2.6903 50.958  4.7535 8.008877       5.462046  
1 1 1 -6  29 7  o 51.423  2.9385 26.776  1.9580  26.447  3.1506  27.315  5.1724  51.196  3.0770 51.649  5.0072 -0.4530373     5.877093  
1 1 1 -6  29 8  o 38.596  1.6736 14.305  0.8349  17.997  2.3563  12.280  1.2930  42.223  2.7903 34.970  1.8487 7.253677       3.347173  
1 1 1 -6  29 9  o 67.933  2.8723 47.766  2.3001  45.506  6.8612  48.906  3.4600  66.232  5.1797 69.634  2.4844 -3.402023      5.744687  
1 1 1 -6  29 10 o 40.148  2.2165 16.398  1.1584  16.455  3.0178  16.363  1.8802  40.046  3.7679 40.251  2.3356 -0.2046165     4.433069  
1 1 1 -6  29 11 f 36.133  1.8260 13.287  0.8966  12.985  2.1211  13.509  1.5531  35.692  2.9714 36.575  2.1232 -0.8830338     3.651998  
1 1 1 -6  29 12 o 60.460  2.8573 38.320  2.3725  38.049  5.4747  38.527  4.1868  59.887  4.5708 61.033  3.4300 -1.145229      5.714660  
1 1 1 -6  29 13 o 15.835  1.3262 2.6219  0.2830  1.8101  0.5840  3.3854  0.5492  13.343  2.1886 18.328  1.4984 -4.984958      2.652376  
1 1 1 -6  29 14 o 35.269  1.5860 12.726  0.7884  11.222  1.5324  14.321  1.6238  33.095  2.3151 37.442  2.1684 -4.346760      3.171986  
1 1 1 -6  29 15 o 22.992  2.2536 5.6205  0.5610  5.8699  1.8198  5.5093  0.8110  22.739  4.1559 23.245  1.7444 -0.5056591     4.507197  
1 1 1 -6  29 16 o 9.6616  1.6182 0.9738  0.1943  1.0094  0.5953  0.9565  0.2884  9.6308  2.8742 9.6923  1.4876 -0.6148624E-01 3.236315  
1 1 1 -6  29 17 o 18.086  1.5964 3.5296  0.3744  3.0942  0.9282  3.8239  0.6275  16.898  2.7466 19.274  1.6278 -2.375814      3.192718  
1 1 1 -6  29 18 o 17.894  2.2744 3.9034  0.5115  3.0115  1.2466  4.5241  0.8675  15.225  4.0301 20.563  2.1095 -5.338459      4.548788  
1 1 1 -6  29 19 o 12.496  1.6488 1.7127  0.2498  2.0601  0.7317  1.5326  0.3792  12.957  2.8968 12.035  1.5755 0.9223633      3.297534  
1 1 1 -6  29 20 o 5.9618  1.5181 0.3700  0.1547  0.3275  0.4520  0.3922  0.2353  6.0349  2.4322 5.8887  1.8172 0.1461773      3.036130  
1 1 1 -6  30 1  o 30.623  2.0775 9.4127  0.8809  9.1950  1.5643  9.6933  2.0164  30.242  2.5862 31.003  3.2519 -0.7607002     4.154916  
1 1 1 -6  30 2  o 79.429  1.8394 63.350  2.0634  68.273  4.2789  58.765  3.9853  82.407  2.5962 76.452  2.6064 5.954636       3.678820  
1 1 1 -6  30 3  o 64.034  1.5841 41.065  1.4311  43.880  3.0249  38.537  2.7160  66.107  2.2879 61.961  2.1917 4.145485       3.168236  
1 1 1 -6  30 4  o 18.132  1.8282 3.2887  0.4667  3.7381  1.0048  2.8990  0.8713  19.282  2.6056 16.982  2.5653 2.299984       3.656471  
1 1 1 -6  30 5  o 17.042  2.0230 2.9705  0.4616  2.9500  0.8096  2.9977  1.0737  17.132  2.3629 16.951  3.2843 0.1806412      4.045944  
1 1 1 -6  30 6  o 72.944  2.4955 54.216  2.5265  51.364  5.5718  56.582  4.6227  71.063  3.9203 74.824  3.0891 -3.761383      4.991083  
1 1 1 -6  30 7  o 68.627  3.3399 49.049  3.0837  44.998  7.2786  52.026  5.3505  65.777  5.5328 71.478  3.7428 -5.700554      6.679829  
1 1 1 -6  30 8  o 9.3013  1.9528 0.8090  0.2876  0.3398  0.5027  1.4362  0.6721  6.9177  2.6286 11.685  2.8886 -4.767129      3.905571  
1 1 1 -6  30 9  o 25.795  1.7189 6.7576  0.5617  6.6176  1.5226  6.8395  0.8901  25.510  2.9844 26.080  1.7065 -0.5707455     3.437837  
1 1 1 -6  30 10 o 47.194  2.2229 22.720  1.4200  22.951  3.4258  22.556  2.4252  47.234  3.6265 47.154  2.5716 0.8001328E-01  4.445716  
1 1 1 -6  30 11 o 13.648  1.4603 1.9834  0.2425  1.6646  0.6300  2.1829  0.3943  12.559  2.5963 14.737  1.3377 -2.178569      2.920638  
1 1 1 -6  30 12 o 27.297  1.4439 7.6408  0.5327  7.0569  1.2506  8.0740  0.9279  26.310  2.3767 28.284  1.6403 -1.973881      2.887727  
1 1 1 -6  30 13 o 24.503  1.3959 6.1400  0.4806  5.3976  0.9668  6.8739  0.9557  22.995  2.1023 26.012  1.8371 -3.017500      2.791878  
1 1 1 -6  30 14 o 18.974  1.2423 3.6810  0.3206  3.5652  0.7541  3.7667  0.5576  18.658  2.0209 19.289  1.4453 -0.6312904     2.484541  
1 1 1 -6  30 15 o 21.236  1.6317 4.5879  0.4234  5.0174  1.2505  4.3680  0.6402  21.751  2.8746 20.720  1.5450 1.031780       3.263491  
1 1 1 -6  30 16 o 19.845  1.3350 4.0029  0.3612  4.5624  0.8867  3.6183  0.6095  20.907  2.1206 18.783  1.6225 2.124025       2.670091  
1 1 1 -6  30 17 o 24.074  3.1509 7.3602  0.8864  7.2473  2.5569  7.4201  1.3568  22.068  5.7398 26.081  2.6012 -4.012547      6.301710  
1 1 1 -6  30 18 o 19.547  2.7077 5.0242  0.6497  4.6847  1.7606  5.2228  1.0296  17.438  4.8658 21.657  2.3770 -4.219501      5.415341  
1 1 1 -6  30 19 o 5.8561  1.5099 0.3134  0.1225  0.3672  0.5401  0.2976  0.1584  6.4981  2.6429 5.2141  1.4607 1.283994       3.019721  
1 1 1 -6  31 1  o 98.280  2.8687 97.390  3.9202  104.464 8.9484  91.875  6.9766  101.298 4.4169 95.263  3.6618 6.034851       5.737380  
1 1 1 -6  31 2  o 58.544  2.7414 36.076  1.9240  39.045  2.9885  30.709  5.4014  62.313  2.3980 54.775  4.9305 7.538143       5.482733  
1 1 1 -6  31 3  o 31.721  2.4927 10.199  1.1171  10.469  2.2017  9.9214  2.2675  32.158  3.4232 31.283  3.6242 0.8751259      4.985301  
1 1 1 -6  31 4  o 75.374  3.0890 57.265  3.0636  61.890  8.0075  54.399  4.9619  77.479  5.1675 73.270  3.3861 4.209167       6.178065  
1 1 1 -6  31 5  o 48.632  3.4781 24.347  2.3885  22.766  4.5856  26.067  4.9851  46.998  4.8785 50.266  4.9587 -3.267620      6.956153  
1 1 1 -6  31 6  o 52.326  3.4250 28.133  2.5131  26.455  4.6030  30.151  5.5351  50.716  4.5380 53.935  5.1312 -3.219627      6.850041  
1 1 1 -6  31 7  o 47.085  2.5922 22.801  1.7069  25.862  3.3439  19.610  3.4868  50.425  3.3157 43.745  3.9854 6.680061       5.184326  
1 1 1 -6  31 8  o 67.696  4.0786 48.694  3.8604  46.536  7.0267  51.324  8.5672  66.373  5.2933 69.018  6.2065 -2.644867      8.157212  
1 1 1 -6  31 9  o 20.073  1.4229 3.0280  0.2345  6.2905  1.3381  2.3347  0.2844  24.881  2.6890 15.265  0.9314 9.615989       2.845785  
1 1 1 -6  31 10 o 27.140  1.8497 7.5897  0.6223  7.2246  1.7260  7.7956  0.9733  26.481  3.2589 27.799  1.7505 -1.318821      3.699319  
1 1 1 -6  31 11 o 47.337  3.3141 23.964  1.8021  24.344  5.6088  23.784  2.6551  46.527  6.0274 48.146  2.7574 -1.618530      6.628200  
1 1 1 -6  31 12 o 66.383  2.8871 48.106  2.2795  44.750  6.5669  49.890  3.4913  63.122  5.2018 69.644  2.5065 -6.522633      5.774209  
1 1 1 -6  31 13 o 26.084  1.6842 6.9663  0.5878  7.2366  1.4663  6.7854  0.9810  26.366  2.7807 25.803  1.9010 0.5630817      3.368337  
1 1 1 -6  31 14 o 37.481  2.0675 14.853  1.0851  15.097  2.3671  14.647  2.0036  37.600  3.1477 37.362  2.6814 0.2378006      4.134957  
1 1 1 -6  31 15 o 31.646  2.5794 11.008  0.9837  11.847  2.8991  10.577  1.4890  31.547  4.5949 31.744  2.3453 -0.1971664     5.158796  
1 1 1 -6  31 16 o 8.3611  1.5766 0.6243  0.1471  1.2319  0.5776  0.4167  0.1973  10.474  2.7299 6.2481  1.5779 4.225996       3.153132  
1 1 1 -6  31 17 o 7.6331  1.7708 0.5822  0.1859  0.8669  0.6267  0.4622  0.2642  8.7452  2.9845 6.5210  1.9066 2.224151       3.541532  
1 1 1 -6  31 18 o 5.4876  1.3292 0.2529  0.1430  -0.0945 0.3704  0.4711  0.2328  4.4645  2.0013 6.5107  1.7499 -2.046227      2.658486  
1 1 1 -6  31 19 o 6.1452  1.4286 0.3847  0.1149  0.5690  0.4339  0.3182  0.1564  6.9320  2.4726 5.3585  1.4315 1.573496       2.857109  
1 1 1 -6  32 1  o 54.466  2.7987 30.965  2.0085  33.886  3.4284  26.831  4.8497  57.881  2.9616 51.052  4.7498 6.829292       5.597476  
1 1 1 -6  32 2  o 21.183  1.9992 4.4260  0.5835  5.4568  1.4115  3.6995  0.9948  23.217  3.0397 19.148  2.5975 4.069023       3.998393  
1 1 1 -6  32 3  o 38.692  2.7909 15.576  1.4823  18.203  2.7973  12.615  3.1531  42.350  3.3027 35.035  4.4999 7.314369       5.581858  
1 1 1 -6  32 4  o 55.694  2.7760 32.984  2.0567  42.800  3.9231  22.167  4.3229  65.007  3.0174 46.380  4.6603 18.62707       5.551916  
1 1 1 -6  32 5  o 42.741  3.4448 19.148  2.0402  21.513  3.8594  16.496  4.3282  45.761  4.2169 39.720  5.4484 6.041733       6.889650  
1 1 1 -6  32 6  o 10.381  1.6999 1.0779  0.2320  1.4701  0.6137  0.8394  0.3731  11.815  2.6611 8.9461  2.1159 2.869327       3.399782  
1 1 1 -6  32 7  o 11.991  1.9651 1.4803  0.3274  0.9802  0.5777  2.1342  0.7554  9.7156  2.8124 14.267  2.7453 -4.551709      3.930214  
1 1 1 -6  32 8  o 39.332  2.9995 16.487  1.5445  17.997  2.6207  14.321  3.7612  41.942  3.1243 36.722  5.1212 5.219887       5.998997  
1 1 1 -6  32 9  o 46.751  4.2591 24.236  2.7899  24.392  5.2119  24.057  6.0037  47.286  5.5110 46.216  6.4952 1.069881       8.518160  
1 1 1 -6  32 10 o 17.461  1.7171 2.7448  0.3115  4.0398  1.2447  2.3126  0.4155  19.765  3.1489 15.158  1.3706 4.606586       3.434284  
1 1 1 -6  32 11 o 40.897  2.5127 17.090  1.2731  19.836  3.7404  15.674  1.9301  42.737  4.3760 39.058  2.4708 3.679150       5.025407  
1 1 1 -6  32 12 f 57.054  2.6065 35.432  1.8928  31.662  4.8673  37.831  3.0971  53.580  4.5421 60.527  2.5585 -6.946735      5.213080  
1 1 1 -6  32 13 o 24.942  1.2965 6.3571  0.4563  6.4614  0.9532  6.2613  0.8754  25.118  1.8973 24.765  1.7674 0.3534908      2.592973  
1 1 1 -6  32 14 o 25.473  1.6997 6.7459  0.5904  7.2407  1.4228  6.3950  1.0092  26.092  2.7265 24.854  2.0303 1.238070       3.399440  
1 1 1 -6  32 15 o 10.134  1.0448 1.0426  0.1484  1.2558  0.3275  0.8658  0.2715  11.073  1.4789 9.1947  1.4762 1.878151       2.089514  
1 1 1 -6  32 16 o 15.179  1.8493 2.2384  0.2970  3.5984  1.1242  1.7502  0.4036  17.365  3.3568 12.993  1.5530 4.371662       3.698622  
1 1 1 -6  32 17 o 17.093  2.4184 3.1497  0.4229  5.3899  1.6820  2.3973  0.5649  19.269  4.4508 14.917  1.8935 4.352893       4.836845  
1 1 1 -6  32 18 o 11.167  2.2781 1.3251  0.2399  2.9133  1.2675  0.9543  0.2959  13.067  4.2445 9.2668  1.6563 3.800595       4.556192  
1 1 1 -6  33 1  o 84.701  1.4395 74.464  1.3815  78.376  2.0420  66.283  4.2708  88.436  1.1545 80.965  2.6374 7.470856       2.879070  
1 1 1 -6  33 2  o 19.065  2.4107 3.7459  0.6343  4.3189  1.3582  3.2439  1.1901  20.595  3.2973 17.534  3.5176 3.061090       4.821406  
1 1 1 -6  33 3  o 75.450  3.3155 61.741  2.3483  64.528  3.1817  53.888  8.9655  80.040  1.9876 70.860  6.3262 9.180321       6.631069  
1 1 1 -6  33 4  o 8.7296  1.6750 0.7836  0.2254  1.1487  0.4436  0.4064  0.4583  10.474  2.1887 6.9857  2.5361 3.487901       3.349977  
1 1 1 -6  33 5  o 41.804  3.7709 18.508  2.2154  21.678  4.6267  15.594  4.2509  45.338  5.1024 38.270  5.5538 7.067669       7.541812  
1 1 1 -6  33 6  o 22.167  2.3152 5.0147  0.7234  5.5226  1.5423  4.5660  1.3625  23.213  3.3221 21.121  3.2255 2.091093       4.630358  
1 1 1 -6  33 7  f 28.525  2.8139 8.4850  1.1327  9.2308  2.2919  7.7563  2.2394  29.804  3.8450 27.247  4.1095 2.556978       5.627769  
1 1 1 -6  33 8  o 17.815  1.6816 3.2309  0.4234  3.2528  0.8657  3.2099  0.8287  17.868  2.4226 17.761  2.3329 0.1062012      3.363274  
1 1 1 -6  33 9  o 36.749  4.2176 15.376  2.1175  16.551  4.0638  14.097  4.4211  38.871  5.2272 34.627  6.6203 4.243828       8.435174  
1 1 1 -6  33 10 o 48.727  5.9988 31.558  3.9290  31.026  7.0516  32.228  8.8727  50.263  7.0148 47.192  9.7331 3.070812       11.99750  
1 1 1 -6  33 11 o 34.539  1.8463 11.908  0.8035  13.993  2.3166  10.801  1.2302  36.502  3.1732 32.576  1.8882 3.925610       3.692549  
1 1 1 -6  33 12 o 22.116  1.6553 4.9549  0.4749  5.5763  1.2870  4.5914  0.7527  23.025  2.7949 21.207  1.7746 1.817749       3.310661  
1 1 1 -6  33 13 o 13.086  0.9298 1.6783  0.1624  2.0521  0.4269  1.4488  0.2621  14.194  1.5037 11.978  1.0942 2.215981       1.859700  
1 1 1 -6  33 14 o 6.4785  1.3293 0.3728  0.1022  0.7027  0.3836  0.2531  0.1392  8.0470  2.2798 4.9100  1.3678 3.137037       2.658629  
1 1 1 -6  33 15 o 12.018  1.1575 1.4673  0.1925  1.7904  0.4581  1.2333  0.3319  13.105  1.7480 10.932  1.5180 2.173491       2.315074  
1 1 1 -6  33 16 o 20.043  2.7728 4.6523  0.5822  7.2036  2.1780  3.7215  0.7946  21.620  5.1113 18.466  2.1515 3.153471       5.545627  
1 1 1 -6  33 17 o 9.9150  1.9495 0.7004  0.1450  2.7442  1.0224  0.3626  0.1690  14.077  3.6134 5.7530  1.4646 8.324119       3.898962  
1 1 1 -6  33 18 o 7.7189  1.6642 0.6085  0.1331  1.1029  0.6636  0.4845  0.1665  8.7838  3.0652 6.6541  1.2971 2.129663       3.328356  
1 1 1 -6  34 1  o 57.456  4.9269 37.073  3.6646  53.975  7.8440  22.254  6.8777  71.201  5.5084 43.711  8.1703 27.48977       9.853724  
1 1 1 -6  34 2  o 23.797  2.5574 5.7027  0.8357  4.9718  1.4208  6.7467  2.0295  22.052  3.2214 25.543  3.9728 -3.490944      5.114789  
1 1 1 -6  34 3  o 39.292  3.7722 16.545  1.9871  17.221  3.4165  15.606  4.7495  40.706  4.1965 37.878  6.2695 2.827595       7.544330  
1 1 1 -6  34 4  f 44.461  3.3932 22.105  1.8560  26.222  3.0938  15.932  4.6390  50.648  3.0543 38.274  6.0602 12.37334       6.786335  
1 1 1 -6  34 5  o 8.2348  1.6837 0.6948  0.2026  0.6413  0.3520  0.7675  0.4774  7.8401  2.1716 8.6295  2.5737 -0.7894039     3.367458  
1 1 1 -6  34 6  o 28.525  2.8477 8.4961  1.1420  9.9174  2.4725  7.2762  2.1222  30.731  4.0228 26.320  4.0316 4.411037       5.695315  
1 1 1 -6  34 7  o 17.337  2.1849 3.1275  0.5207  3.8201  1.1392  2.5443  0.9593  19.261  2.9572 15.413  3.2170 3.847942       4.369712  
1 1 1 -6  34 8  o 12.295  1.9807 1.5619  0.3126  1.5140  0.4859  1.6484  0.8763  12.215  1.9887 12.375  3.4261 -0.1599493     3.961404  
1 1 1 -6  34 9  o 32.072  3.0789 11.287  1.3487  11.946  2.4127  10.451  3.0583  33.560  3.5945 30.583  4.9999 2.977095       6.157864  
1 1 1 -6  34 10 o 22.518  3.0601 5.6759  0.9302  6.1568  2.0607  5.2802  1.6954  23.251  4.5949 21.784  4.0429 1.466635       6.120297  
1 1 1 -6  34 11 f 17.015  1.7427 2.9464  0.3851  2.7350  0.6114  3.3060  1.0401  16.349  1.8699 17.681  2.9413 -1.331945      3.485396  
1 1 1 -6  34 12 o 22.607  1.8456 4.8498  0.5207  7.7176  1.6367  3.5120  0.7635  26.790  3.0547 18.424  2.0722 8.366196       3.691248  
1 1 1 -6  34 13 o 5.4328  1.1416 0.2896  0.0846  0.3785  0.2514  0.2445  0.1275  6.0447  1.8809 4.8209  1.2944 1.223882       2.283247  
1 1 1 -6  34 14 o 10.671  1.1283 1.1172  0.1617  1.5477  0.4274  0.8553  0.2601  12.209  1.7504 9.1329  1.4240 3.075895       2.256501  
1 1 1 -6  34 15 f 14.580  1.2495 2.1514  0.2455  2.8684  0.6402  1.7055  0.3981  16.379  1.9543 12.782  1.5573 3.597250       2.498946  
1 1 1 -6  34 16 o 7.6277  1.6041 0.4098  0.1068  1.4879  0.6487  0.1974  0.1278  10.917  2.9153 4.3380  1.3394 6.579512       3.208232  
1 1 1 -6  34 17 o 13.120  2.6167 2.1602  0.3685  4.2798  1.5948  1.5233  0.4792  14.887  4.7537 11.352  2.1890 3.535345       5.233452  
1 1 1 -6  35 1  o 28.870  2.7648 8.7113  1.1231  9.0627  2.1607  8.3309  2.3387  29.552  3.6557 28.187  4.1486 1.365295       5.529525  
1 1 1 -6  35 2  o 19.851  1.9170 4.0002  0.5087  3.8968  0.8472  4.1556  1.2729  19.608  2.1604 20.094  3.1673 -0.4868164     3.833921  
1 1 1 -6  35 3  o 16.182  2.3663 2.7890  0.5204  3.0174  1.1283  2.5935  0.9659  16.773  3.4801 15.592  3.2073 1.180734       4.732583  
1 1 1 -6  35 4  o 43.585  4.7416 22.532  2.6470  35.001  5.6406  11.506  4.9876  56.919  4.9550 30.252  8.0856 26.66703       9.483117  
1 1 1 -6  35 5  o 32.424  2.8793 11.077  1.3157  12.517  2.7808  9.7842  2.4974  34.432  4.0380 30.416  4.1055 4.016665       5.758517  
1 1 1 -6  35 6  o 18.845  2.0802 3.6564  0.5537  3.8925  1.1514  3.4377  1.0666  19.426  2.9634 18.264  2.9201 1.162094       4.160366  
1 1 1 -6  35 7  o 35.144  4.4971 14.779  2.1631  15.817  4.1282  13.636  4.5441  37.288  5.5356 33.000  7.0889 4.288292       8.994140  
1 1 1 -6  35 8  o 26.872  2.8538 7.8905  1.0252  8.3753  1.8559  7.2922  2.2907  28.262  3.2833 25.482  4.6688 2.780151       5.707662  
1 1 1 -6  35 9  o 22.255  3.1008 5.6479  0.9410  5.6543  1.8549  5.6413  1.9098  22.313  4.3105 22.197  4.4588 0.1151981      6.201692  
1 1 1 -6  35 10 o 23.428  2.9986 6.1388  0.8492  5.9139  1.3101  6.5530  2.4139  23.716  2.7620 23.140  5.3233 0.5759449      5.997205  
1 1 1 -6  35 11 o 14.160  1.4165 2.0434  0.2705  1.9169  0.4519  2.2321  0.6737  13.693  1.6499 14.626  2.3030 -0.9325113     2.833075  
1 1 1 -6  35 12 o 19.623  2.8386 4.5473  0.7200  4.6292  1.1780  4.4185  1.8516  20.697  2.8459 18.550  4.9123 2.146408       5.677137  
1 1 1 -6  35 13 o 16.562  1.5114 2.4857  0.2911  4.3188  1.0401  1.7732  0.4043  19.991  2.6014 13.132  1.5393 6.859205       3.022740  
1 1 1 -6  35 14 o 8.5128  1.1163 0.7019  0.1065  0.9775  0.3658  0.5887  0.1502  9.4152  2.0025 7.6105  0.9870 1.804712       2.232547  
1 1 1 -6  35 15 o 7.8740  0.9975 0.6232  0.1042  1.0364  0.2697  0.3631  0.1698  9.9732  1.3523 5.7748  1.4666 4.198448       1.994902  
1 1 1 -6  35 16 o 14.287  2.2816 2.4998  0.3971  4.1611  1.2401  1.7174  0.5841  16.786  3.7843 11.788  2.5497 4.997823       4.563105  
1 1 1 -6  36 1  o 10.430  1.6094 1.1489  0.2311  1.3004  0.4727  1.0040  0.4523  11.125  2.2027 9.7355  2.3470 1.389475       3.218739  
1 1 1 -6  36 2  o 17.845  2.5665 3.4249  0.6246  3.8630  1.3299  3.0368  1.1778  18.942  3.6403 16.748  3.6189 2.193789       5.133049  
1 1 1 -6  36 3  o 9.7838  1.5457 1.0313  0.2189  1.4706  0.4101  0.5284  0.4695  12.064  1.6998 7.5031  2.5821 4.561327       3.091336  
1 1 1 -6  36 4  o 17.696  2.1581 3.2917  0.5273  3.3026  1.0204  3.2800  1.0914  17.889  2.8520 17.503  3.2396 0.3863602      4.316109  
1 1 1 -6  36 5  o 23.444  3.4767 6.2758  1.1136  6.0516  2.1293  6.5215  2.3343  23.078  4.7750 23.811  5.0547 -0.7330036     6.953472  
1 1 1 -6  36 6  o 16.586  2.0311 2.8640  0.4636  3.3349  1.0328  2.4805  0.8411  17.928  2.8804 15.244  2.8643 2.683925       4.062118  
1 1 1 -6  36 7  o 21.465  2.1369 4.8178  0.6187  4.7775  1.0526  4.8754  1.5006  21.525  2.4451 21.406  3.5052 0.1189346      4.273787  
1 1 1 -6  36 8  o 26.861  4.2596 9.0995  1.5782  9.8092  3.2775  8.4403  3.0441  27.877  6.0482 25.844  5.9997 2.033804       8.519240  
1 1 1 -6  36 9  o 23.230  3.1375 6.2056  0.8920  6.1827  1.3928  6.2463  2.4810  24.170  2.8812 22.289  5.5744 1.881401       6.274966  
1 1 1 -6  36 10 o 7.9584  1.5029 0.6652  0.1625  0.6336  0.2590  0.7183  0.4363  7.7159  1.7224 8.2009  2.4633 -0.4850221     3.005758  
1 1 1 -6  36 11 o 11.527  1.7802 1.4489  0.2230  1.4767  0.3105  1.3783  0.7910  12.050  1.2883 11.004  3.3192 1.046142       3.560444  
1 1 1 -6  36 12 o 21.461  3.8474 6.1775  1.0907  5.2232  1.7184  7.8358  2.9860  20.448  4.3340 22.473  6.3582 -2.024889      7.694819  
1 1 1 -6  36 13 o 7.0600  1.4434 0.5079  0.1458  0.3198  0.2339  0.8191  0.3871  5.5718  1.8235 8.5481  2.2380 -2.976287      2.886791  
1 1 1 -6  36 14 o 12.009  1.4436 1.4123  0.1908  2.1813  0.6812  1.1131  0.2650  13.652  2.5887 10.365  1.2784 3.286664       2.887130  
1 1 1 -6  36 15 o 5.9994  1.4105 0.3543  0.1163  0.2510  0.1647  0.6026  0.3961  4.8387  1.5261 7.1602  2.3726 -2.321538      2.821002  
1 1 1 -6  36 16 o 8.7199  1.4922 0.9433  0.2069  1.4361  0.3968  0.4064  0.4323  11.294  1.7565 6.1460  2.4127 5.147659       2.984426  
1 1 1 -6  37 1  o 19.147  2.7498 4.0192  0.7132  3.7116  1.3078  4.3882  1.5688  18.413  3.6814 19.880  4.0858 -1.467213      5.499680  
1 1 1 -6  37 2  o 15.138  2.6001 2.3221  0.5069  3.6250  1.4602  1.6293  0.7765  18.021  4.1367 12.255  3.1511 5.765594       5.200164  
1 1 1 -6  37 3  o 16.861  2.0670 2.9910  0.4785  3.6220  1.0142  2.4272  0.9060  18.724  2.7082 14.997  3.1234 3.727142       4.134034  
1 1 1 -6  37 4  o 60.105  2.7989 39.768  2.2321  45.441  3.9548  32.417  5.1241  66.039  2.9943 54.171  4.7296 11.86808       5.597769  
1 1 1 -6  37 5  o 42.385  9.7586 41.779  6.6171  49.432  15.056  35.779  11.805  43.845  14.628 40.926  12.920 2.919388       19.51714  
1 1 1 -6  37 6  o 21.014  2.4478 4.8290  0.6969  5.0460  1.2855  4.5720  1.5221  21.869  2.9390 20.158  3.9152 1.710869       4.895589  
1 1 1 -6  37 7  o 24.495  3.5445 7.2374  1.1534  7.9000  1.9855  6.3189  2.7522  26.893  3.6915 22.096  6.0520 4.797478       7.088970  
1 1 1 -6  37 8  f 24.234  3.8619 7.7133  1.2265  8.7685  1.9181  5.8423  3.4012  28.390  3.3782 20.079  6.9458 8.310635       7.723816  
1 1 1 -6  37 9  o 23.127  4.3310 7.6262  1.4803  8.3324  2.3002  6.3512  4.1526  26.722  4.3041 19.533  7.5170 7.189234       8.662008  
1 1 1 -6  37 10 o 17.566  2.8303 3.3816  0.5853  2.6702  0.8411  5.0094  1.9247  15.501  2.8172 19.632  4.9098 -4.131143      5.660619  
1 1 1 -6  37 11 o 14.172  1.7941 2.1555  0.3224  2.0001  0.5148  2.4160  0.8627  13.846  1.8588 14.497  3.0693 -0.6509867     3.588265  
1 1 1 -6  37 12 o 4.2948  1.2375 0.0907  0.1143  0.0677  0.1945  0.1235  0.2773  3.8801  1.5832 4.7095  1.9023 -0.8294084     2.474928  
1 1 1 -6  37 13 o 9.8323  1.7855 1.1355  0.2371  1.2319  0.3554  0.9423  0.7124  10.785  1.6475 8.8792  3.1682 1.906311       3.570965  
1 1 1 -6  37 14 o 16.485  3.3990 3.6485  1.0824  3.6485  1.0824  ?       ?       16.485  3.3990 ?       ?      ?              ?         
1 1 1 -6  37 15 o 12.053  2.5934 2.3339  0.4700  2.2006  0.7071  2.5982  1.4020  12.910  2.8165 11.195  4.3554 1.714583       5.186746  
1 1 1 -6  38 1  o 14.134  2.0717 2.1567  0.3936  2.0615  0.6980  2.2798  0.9026  13.871  2.6119 14.397  3.2165 -0.5262356     4.143383  
1 1 1 -6  38 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -6  38 3  o 13.350  2.2562 1.9793  0.4202  2.1853  0.7864  1.7430  0.9023  14.186  2.8719 12.515  3.4805 1.671284       4.512391  
1 1 1 -6  38 4  o 13.021  2.0586 1.7713  0.3534  2.4324  0.9178  1.3573  0.5747  14.852  3.1817 11.189  2.6129 3.663525       4.117117  
1 1 1 -6  38 5  o 13.904  1.6116 1.9996  0.3070  2.4398  0.6985  1.6544  0.5477  15.348  2.2756 12.461  2.2827 2.886534       3.223267  
1 1 1 -6  38 6  o 6.8789  1.3102 0.4019  0.0869  0.3197  0.1094  0.7189  0.4218  5.5448  1.0255 8.2129  2.4114 -2.668053      2.620422  
1 1 1 -6  38 7  o 18.368  2.2945 3.7101  0.5188  3.6503  0.8182  3.8136  1.4176  18.721  2.1852 18.016  4.0352 0.7046356      4.588914  
1 1 1 -6  38 8  o 16.502  2.4961 3.2106  0.5397  3.6303  0.8883  2.5606  1.3755  18.543  2.3952 14.460  4.3800 4.082744       4.992140  
1 1 1 -6  38 9  o 11.924  1.7775 1.6992  0.2748  2.1659  0.4413  0.9293  0.7279  14.531  1.5185 9.3176  3.2143 5.213710       3.554925  
1 1 1 -6  38 10 o 15.406  2.6320 2.9602  0.5674  3.3195  1.0119  2.5015  1.2917  16.946  3.1012 13.866  4.2535 3.079939       5.263956  
1 1 1 -6  38 11 o 5.0637  1.3141 0.1631  0.0843  0.0578  0.1080  0.5373  0.3839  3.0633  1.2048 7.0642  2.3358 -4.000888      2.628247  
1 1 1 -6  38 12 o 6.2686  1.2819 0.4242  0.1317  0.6146  0.2309  0.1711  0.3069  7.5061  1.5868 5.0311  2.0138 2.475001       2.563872  
1 1 1 -6  38 13 o 12.866  3.2337 2.9514  0.7386  2.7657  1.1346  3.2978  2.1165  13.538  3.9484 12.194  5.1221 1.344015       6.467339  
1 1 1 -6  38 14 o 14.143  3.3875 4.6754  0.9938  6.2903  1.8028  2.6917  2.2145  18.053  4.8775 10.233  4.7022 7.819755       6.774981  
1 1 1 -6  39 1  o 10.562  1.1711 1.1483  0.1623  1.1908  0.3973  1.1189  0.2744  10.611  1.9447 10.513  1.3053 0.9797001E-01  2.342195  
1 1 1 -6  39 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -6  39 3  o 11.053  2.2138 1.3457  0.3688  1.7136  0.7556  0.9950  0.7205  12.409  3.0599 9.6964  3.2000 2.712484       4.427526  
1 1 1 -6  39 4  o 18.606  2.6066 3.8942  0.6285  3.8265  1.0307  4.0001  1.6106  18.984  2.7147 18.227  4.4506 0.7567196      5.213225  
1 1 1 -6  39 5  o 12.816  1.4858 1.6835  0.2349  1.5472  0.3641  1.9312  0.6620  12.319  1.4778 13.313  2.5782 -0.9948015     2.971643  
1 1 1 -6  39 6  o 4.0108  0.9958 0.1353  0.0575  0.1216  0.0802  0.1699  0.2037  3.4637  1.0590 4.5578  1.6867 -1.094106      1.991587  
1 1 1 -6  39 7  o 15.150  2.3719 2.6585  0.4948  2.6620  0.9789  2.6550  1.0005  15.182  3.3156 15.119  3.3926 0.6294632E-01  4.743748  
1 1 1 -6  39 8  o 11.601  1.4060 1.4204  0.2143  1.3751  0.3623  1.4860  0.5245  11.559  1.5672 11.643  2.3347 -0.8405876E-01 2.811934  
1 1 1 -6  39 9  o 7.0289  1.4408 0.5256  0.1469  0.4376  0.2490  0.6522  0.3584  6.3728  1.8469 7.6851  2.2120 -1.312251      2.881641  
1 1 1 -6  39 10 o 6.6313  1.4190 0.4684  0.1395  0.5427  0.2069  0.3147  0.4284  7.0910  1.5047 6.1715  2.4062 0.9195194      2.837998  
1 1 1 -6  39 11 o 16.223  4.4803 4.0054  1.5007  4.0054  1.5007  ?       ?       16.223  4.4803 ?       ?      ?              ?         
1 1 1 -6  39 12 o 5.4333  1.3358 0.2923  0.1131  0.2991  0.1639  0.2772  0.3646  5.2266  1.4930 5.6400  2.2154 -0.4134264     2.671516  
1 1 1 -6  39 13 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -6  40 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -6  40 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -6  40 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -6  40 4  o 7.5201  1.0546 0.5840  0.1022  0.5629  0.1649  0.6185  0.2686  7.4533  1.1061 7.5870  1.7958 -0.1336560     2.109156  
1 1 1 -6  40 5  o 5.0921  0.8138 0.2719  0.0669  0.4827  0.1267  0.0363  0.1416  6.9157  0.9163 3.2686  1.3452 3.647093       1.627619  
1 1 1 -6  40 6  o 7.7216  1.2216 0.5657  0.1044  0.4713  0.1437  0.8164  0.3816  6.8193  1.0540 8.6239  2.2041 -1.804648      2.443114  
1 1 1 -6  40 7  o 16.577  3.1448 3.2129  1.0049  3.2129  1.0049  ?       ?       16.577  3.1448 ?       ?      ?              ?         
1 1 1 -6  40 8  o 8.1935  1.3559 0.7419  0.1559  0.8627  0.2734  0.5815  0.3629  9.1145  1.4999 7.2725  2.2594 1.842059       2.711895  
1 1 1 -6  40 9  o 13.380  2.3476 2.1726  0.3786  2.0669  0.5364  2.4264  1.2874  13.854  1.9358 12.906  4.2775 0.9475813      4.695166  
1 1 1 -6  40 10 o 10.896  2.0711 1.5140  0.3345  1.7673  0.5713  1.1563  0.8071  12.319  2.4043 9.4733  3.3729 2.845983       4.142123  
1 1 1 -6  40 11 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -6  40 12 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -6  41 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -6  41 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -6  41 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -6  41 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -6  41 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -6  41 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -6  41 7  o 7.9311  1.2400 0.6484  0.1967  0.6484  0.1967  ?       ?       7.9311  1.2400 ?       ?      ?              ?         
1 1 1 -6  41 8  o 5.1579  0.9535 0.2602  0.0568  0.2266  0.0782  0.3488  0.2069  4.6475  0.8735 5.6682  1.6951 -1.020712      1.906963  
1 1 1 -6  41 9  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -6  41 10 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -6  41 11 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -6  42 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -6  42 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -6  42 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -6  42 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -6  42 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -6  42 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -6  42 7  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -6  42 8  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -6  42 9  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -6  43 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -6  43 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -6  43 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -6  43 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -6  43 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -6  43 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -6  43 7  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -6  44 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -6  44 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -6  44 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -6  44 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -6  44 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -5  0  1  o 30.340  3.8742 9.6687  2.2891  9.6687  2.2891  9.6687  2.2891  30.340  3.8742 30.340  3.8742 0.000000       0.000000  
1 1 1 -5  0  2  o 240.333 3.4330 578.984 16.493  578.984 16.493  578.984 16.493  240.333 3.4330 240.333 3.4330 0.000000       0.000000  
1 1 1 -5  0  3  o 151.697 2.4399 230.876 5.2276  231.985 10.566  229.790 10.346  152.054 3.4786 151.340 3.4221 0.000000       0.000000  
1 1 1 -5  0  4  o 40.768  2.7301 16.754  1.4886  19.250  3.6866  15.063  2.4968  43.173  4.3495 38.362  3.3010 0.000000       0.000000  
1 1 1 -5  0  5  o 123.302 2.5006 151.686 4.3287  134.665 8.0144  171.676 9.4128  115.817 3.4668 130.787 3.6046 -0.000000      0.000000  
1 1 1 -5  0  6  o 416.287 3.6140 1731.33 21.153  1645.91 39.372  1830.51 45.713  405.268 4.8591 427.306 5.3509 -0.000000      0.000000  
1 1 1 -5  0  7  o 475.768 7.5072 2253.27 37.839  2352.76 133.871 2214.06 52.748  481.559 13.925 469.976 5.6136 0.000000       0.000000  
1 1 1 -5  0  8  o 49.898  3.2521 25.743  2.2307  21.577  4.4613  29.910  4.4614  45.611  4.9953 54.184  4.1655 -0.000000      0.000000  
1 1 1 -5  0  9  o 103.576 3.7445 107.925 5.4143  113.906 11.823  102.872 9.9883  106.175 5.6008 100.977 4.9715 -0.000000      0.000000  
1 1 1 -5  0  10 o 281.323 3.3991 793.238 13.506  811.453 27.735  775.949 26.326  284.461 4.8782 278.186 4.7348 0.000000       0.000000  
1 1 1 -5  0  11 o 57.604  2.9868 33.720  2.3968  34.882  5.1119  32.694  4.5126  58.503  4.4189 56.705  4.0197 0.000000       0.000000  
1 1 1 -5  0  12 o 134.649 2.9494 182.334 5.5947  180.407 11.538  184.148 10.861  133.931 4.3171 135.367 4.0197 0.000000       0.000000  
1 1 1 -5  0  13 o 12.309  2.9502 1.9141  0.4446  1.6493  0.7527  2.2961  1.0859  11.344  3.7472 13.274  4.5577 -0.000000      0.000000  
1 1 1 -5  0  14 o 66.181  3.0823 43.674  2.7216  39.777  4.4989  49.642  6.8895  62.654  3.6154 69.708  4.9931 -0.000000      0.000000  
1 1 1 -5  0  15 o 172.214 3.2857 297.431 7.8283  286.003 13.868  312.244 17.975  168.575 4.1188 175.853 5.1204 -0.000000      0.000000  
1 1 1 -5  0  16 o 220.025 3.0943 485.984 9.4238  496.972 21.487  477.401 16.786  222.083 4.8428 217.965 3.8532 0.000000       0.000000  
1 1 1 -5  0  17 o 7.0342  2.7165 0.5054  0.4426  -0.3680 1.1768  1.0319  0.7094  5.6818  3.8130 8.3865  3.8702 0.000000       0.000000  
1 1 1 -5  0  18 o 115.573 3.5191 133.681 5.4671  146.621 13.626  125.010 9.1305  119.931 5.7083 111.215 4.1172 0.000000       0.000000  
1 1 1 -5  0  19 o 22.259  2.9050 5.6785  0.7498  4.4043  1.6978  6.6862  1.3427  19.130  5.1453 25.388  2.6984 0.000000       0.000000  
1 1 1 -5  0  20 o 65.276  2.3429 43.001  1.9580  44.672  5.2537  42.008  3.1213  66.035  4.0086 64.518  2.4264 0.000000       0.000000  
1 1 1 -5  0  21 o 9.9019  2.0802 1.1623  0.2387  0.9673  0.3832  1.4842  0.6331  8.9368  2.4816 10.867  3.3391 -0.000000      0.000000  
1 1 1 -5  0  22 o 9.2632  2.1941 1.1433  0.2764  0.7332  0.5451  1.5654  0.5609  6.9711  3.3763 11.555  2.8029 0.000000       0.000000  
1 1 1 -5  0  23 o 39.679  2.7075 16.335  2.1284  16.335  2.1284  16.335  2.1284  39.679  2.7075 39.679  2.7075 -0.000000      0.000000  
1 1 1 -5  0  24 o 7.4697  3.9713 0.8849  0.7928  0.8849  0.7928  0.8849  0.7928  7.4697  3.9713 7.4697  3.9713 -0.000000      0.000000  
1 1 1 -5  0  25 o 7.3161  3.1781 0.8115  0.4775  0.8115  0.4775  0.8115  0.4775  7.3161  3.1781 7.3161  3.1781 0.000000       0.000000  
1 1 1 -5  0  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -5  1  1  o 172.385 2.1672 296.375 4.7540  304.258 13.013  291.838 7.4904  174.061 3.7381 170.708 2.1939 3.353226       4.334387  
1 1 1 -5  1  2  o 165.732 1.5975 274.549 3.5875  278.338 8.6657  271.872 6.1219  166.664 2.5998 164.799 1.8574 1.864746       3.195098  
1 1 1 -5  1  3  o 96.787  1.8490 93.807  2.4534  94.303  5.7390  93.437  4.2854  96.983  2.9588 96.592  2.2183 0.3911285      3.698021  
1 1 1 -5  1  4  o 19.428  1.6175 3.7701  0.4370  2.7966  0.8098  4.9113  0.9493  16.709  2.4232 22.147  2.1432 -5.438007      3.234988  
1 1 1 -5  1  5  o 152.879 1.8233 233.612 3.9170  227.615 7.2975  240.561 8.4557  150.777 2.4200 154.980 2.7280 -4.203064      3.646648  
1 1 1 -5  1  6  o 133.626 1.8837 177.990 3.5277  169.415 6.4575  188.314 7.7753  130.103 2.4817 137.149 2.8346 -7.046310      3.767470  
1 1 1 -5  1  7  o 359.755 2.2108 1295.69 11.246  1307.57 22.784  1284.11 22.208  361.379 3.1524 358.131 3.1005 3.248047       4.421632  
1 1 1 -5  1  8  o 235.603 1.8088 555.572 6.0264  556.547 11.990  554.586 12.116  235.812 2.5424 235.394 2.5735 0.4181519      3.617515  
1 1 1 -5  1  9  o 85.497  2.4676 73.038  2.9641  75.916  6.4205  70.569  5.5061  87.050  3.6878 83.945  3.2796 3.105392       4.935143  
1 1 1 -5  1  10 f 107.445 2.0752 115.729 3.1157  114.187 6.8110  117.030 5.7428  106.770 3.1896 108.119 2.6558 -1.348335      4.150472  
1 1 1 -5  1  11 o 105.611 2.3815 111.727 3.5535  104.698 6.9035  119.183 7.3227  102.190 3.3778 109.032 3.3581 -6.841660      4.762975  
1 1 1 -5  1  12 o 26.636  1.5083 7.0570  0.5623  7.6756  1.2545  6.5545  1.0192  27.684  2.2657 25.587  1.9915 2.097284       3.016571  
1 1 1 -5  1  13 o 43.321  1.4221 18.808  0.8703  18.444  1.7764  19.157  1.7060  42.908  2.0700 43.734  1.9505 -0.8258820     2.844167  
1 1 1 -5  1  14 o 26.793  1.2672 7.2385  0.4738  6.6265  1.0112  7.7779  0.8914  25.716  1.9661 27.871  1.5991 -2.154240      2.534318  
1 1 1 -5  1  15 o 39.924  1.0275 15.966  0.5797  15.557  1.1753  16.363  1.1438  39.419  1.4907 40.429  1.4146 -1.010040      2.055066  
1 1 1 -5  1  16 o 100.592 2.0531 100.170 2.7281  94.889  4.4300  108.635 7.1011  97.277  2.2770 103.907 3.4171 -6.629379      4.106207  
1 1 1 -5  1  17 o 198.734 2.1524 397.157 6.0494  399.022 12.079  395.286 12.118  199.206 3.0318 198.262 3.0561 0.9434814      4.304885  
1 1 1 -5  1  18 o 23.835  1.4474 5.7497  0.4789  6.2198  0.8896  5.2017  1.0371  24.908  1.7857 22.761  2.2783 2.147268       2.894743  
1 1 1 -5  1  19 o 67.376  1.4505 45.658  1.3777  46.921  2.6616  44.304  2.8560  68.358  1.9468 66.394  2.1508 1.964218       2.901046  
1 1 1 -5  1  20 o 69.410  1.9192 48.443  1.8687  53.710  4.1347  44.100  3.4097  72.787  2.8403 66.032  2.5818 6.754807       3.838349  
1 1 1 -5  1  21 o 18.674  1.1837 3.4794  0.3097  4.0171  0.6921  3.0438  0.5606  19.962  1.7335 17.386  1.6122 2.576199       2.367364  
1 1 1 -5  1  22 o 22.033  1.0339 4.8851  0.3182  5.0491  0.7065  4.7506  0.5791  22.352  1.5804 21.714  1.3335 0.6379604      2.067804  
1 1 1 -5  1  23 o 30.412  1.8600 9.5626  0.7514  10.222  1.9157  9.1370  1.2363  31.015  3.0884 29.809  2.0737 1.205578       3.720027  
1 1 1 -5  1  24 o 17.674  2.3298 3.5006  0.5692  3.7158  1.1266  3.2809  1.1504  18.461  3.0512 16.886  3.5217 1.574747       4.659666  
1 1 1 -5  1  25 o 17.414  1.3501 3.2398  0.3244  4.1481  0.6672  2.3803  0.6314  19.925  1.6744 14.903  2.1184 5.022553       2.700181  
1 1 1 -5  1  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -5  2  1  o 100.664 1.4441 101.488 2.0515  100.733 4.2531  102.191 3.9631  100.298 2.1202 101.031 1.9613 -0.7332306     2.888275  
1 1 1 -5  2  2  o 92.545  1.6015 85.760  2.0938  86.483  4.3121  85.077  4.0702  92.921  2.3203 92.169  2.2080 0.7514496      3.203005  
1 1 1 -5  2  3  o 147.742 1.9745 217.419 4.0229  229.309 9.3940  208.513 7.0359  151.212 3.1062 144.272 2.4384 6.940125       3.948995  
1 1 1 -5  2  4  o 129.988 2.3613 165.968 3.9672  184.143 10.828  155.458 6.2613  135.401 3.9984 124.575 2.5131 10.82690       4.722554  
1 1 1 -5  2  5  o 139.880 2.2098 195.471 4.2678  200.556 9.8487  191.583 7.5314  141.448 3.4814 138.312 2.7226 3.136093       4.419559  
1 1 1 -5  2  6  o 217.242 2.0877 473.331 6.1502  467.595 14.702  477.457 10.573  216.065 3.4022 218.419 2.4204 -2.353607      4.175301  
1 1 1 -5  2  7  o 125.295 2.2186 157.040 3.7945  158.105 8.9814  156.261 6.5704  125.640 3.5743 124.951 2.6292 0.6893387      4.437111  
1 1 1 -5  2  8  o 101.537 1.8828 102.351 2.5882  108.147 6.3456  98.358  4.3710  103.930 3.0528 99.144  2.2044 4.786179       3.765502  
1 1 1 -5  2  9  o 171.539 2.5936 293.872 6.1331  301.836 14.225  287.837 10.782  173.537 4.0985 169.542 3.1796 3.995361       5.187260  
1 1 1 -5  2  10 o 135.971 1.8372 184.057 3.3771  179.252 5.7117  191.009 8.2625  133.836 2.1338 138.107 2.9913 -4.270737      3.674434  
1 1 1 -5  2  11 o 262.362 2.2449 689.963 8.3291  692.973 16.619  686.937 16.698  262.939 3.1602 261.786 3.1892 1.153168       4.489760  
1 1 1 -5  2  12 o 157.856 2.9348 251.449 6.1248  245.644 15.394  255.285 10.172  156.173 4.9284 159.538 3.1879 -3.365036      5.869599  
1 1 1 -5  2  13 o 42.743  1.4493 18.197  0.8701  21.626  1.8842  15.255  1.6167  46.463  2.0276 39.023  2.0714 7.440468       2.898642  
1 1 1 -5  2  14 o 56.610  1.5253 32.216  1.2114  30.807  2.5712  33.472  2.2905  55.425  2.3195 57.795  1.9815 -2.369423      3.050659  
1 1 1 -5  2  15 o 36.979  1.1530 13.503  0.5935  11.825  1.0463  15.702  1.3717  34.365  1.5223 39.594  1.7323 -5.228592      2.306100  
1 1 1 -5  2  16 o 147.919 1.8595 219.391 3.8071  221.396 8.6712  217.823 6.7870  148.458 2.9204 147.381 2.3025 1.076874       3.718943  
1 1 1 -5  2  17 o 38.017  1.2317 14.440  0.6599  15.313  1.4072  13.669  1.2427  39.094  1.7998 36.940  1.6821 2.154495       2.463436  
1 1 1 -5  2  18 o 8.6429  1.7621 0.7645  0.2285  0.6437  0.4524  0.8879  0.4618  8.0475  2.5273 9.2383  2.4563 -1.190776      3.524267  
1 1 1 -5  2  19 o 78.996  1.5318 62.734  1.7096  62.474  3.5034  62.982  3.3390  78.825  2.2223 79.166  2.1088 -0.3413620     3.063627  
1 1 1 -5  2  20 o 71.949  2.6419 53.041  2.6870  52.429  5.4427  53.638  5.3071  71.507  3.8057 72.391  3.6656 -0.8842163     5.283892  
1 1 1 -5  2  21 o 68.166  2.1901 47.683  2.1110  47.080  4.1673  48.303  4.2780  67.742  3.0759 68.591  3.1185 -0.8493729     4.380172  
1 1 1 -5  2  22 o 16.707  1.3104 2.8128  0.3072  3.1320  0.6795  2.5495  0.5606  17.555  1.9353 15.860  1.7673 1.695107       2.620788  
1 1 1 -5  2  23 o 13.069  1.1070 1.7344  0.2016  1.7239  0.3667  1.7473  0.4479  13.045  1.4056 13.093  1.7105 -0.4755592E-01 2.213966  
1 1 1 -5  2  24 o 14.230  1.4163 2.1058  0.2844  2.2984  0.5772  1.9188  0.5606  14.888  1.9385 13.571  2.0655 1.317446       2.832649  
1 1 1 -5  2  25 o 15.999  1.8478 2.5938  0.3356  2.0704  0.4766  3.8392  1.1340  14.066  1.6941 17.932  3.2844 -3.866015      3.695522  
1 1 1 -5  2  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -5  3  1  o 236.261 1.7015 559.168 5.6839  558.991 11.225  559.349 11.515  236.228 2.3758 236.293 2.4365 -0.6524658E-01 3.403089  
1 1 1 -5  3  2  o 136.369 1.6509 186.100 3.1781  181.458 6.1006  191.148 6.6343  134.602 2.2661 138.136 2.4014 -3.533905      3.301822  
1 1 1 -5  3  3  o 93.563  1.6126 87.564  2.1253  89.776  4.5150  85.598  4.0154  94.670  2.3846 92.455  2.1716 2.215744       3.225206  
1 1 1 -5  3  4  o 232.032 1.6873 539.188 5.5368  540.513 11.107  537.872 11.040  232.315 2.3905 231.748 2.3819 0.5669403      3.374647  
1 1 1 -5  3  5  o 28.794  1.8259 8.2577  0.7385  7.6618  1.3598  8.9661  1.6165  27.665  2.4576 29.923  2.7011 -2.258648      3.651819  
1 1 1 -5  3  6  o 166.828 1.7977 276.934 4.0489  287.810 9.9414  269.460 6.8310  169.551 2.9317 164.104 2.0813 5.446762       3.595346  
1 1 1 -5  3  7  o 242.334 2.3826 593.571 7.8980  549.935 18.055  627.502 14.039  234.290 3.8531 250.378 2.8037 -16.08701      4.765206  
1 1 1 -5  3  8  o 246.406 2.3729 606.300 8.0831  622.460 18.584  593.862 14.305  249.260 3.7279 243.553 2.9367 5.707657       4.745703  
1 1 1 -5  3  9  o 138.844 2.9788 194.066 5.7080  186.641 12.903  199.957 10.236  136.408 4.7296 141.279 3.6227 -4.871674      5.957576  
1 1 1 -5  3  10 o 206.439 2.4962 427.043 7.2867  417.546 14.527  436.599 14.620  204.133 3.5582 208.745 3.5019 -4.612061      4.992393  
1 1 1 -5  3  11 o 148.926 2.0584 222.226 4.2912  222.070 7.9267  222.411 9.3561  148.894 2.6619 148.959 3.1405 -0.6469727E-01 4.116841  
1 1 1 -5  3  12 o 117.031 2.2505 137.472 3.2508  137.102 9.2547  137.673 5.0109  116.810 3.9614 117.252 2.1368 -0.4423523     4.500995  
1 1 1 -5  3  13 o 76.361  2.3935 58.528  2.5551  57.912  4.6836  59.268  5.6225  75.950  3.0834 76.773  3.6618 -0.8226395     4.787024  
1 1 1 -5  3  14 o 20.101  1.4303 3.6661  0.3675  5.8546  1.1061  2.5770  0.5504  24.162  2.2888 16.040  1.7158 8.121927       2.860560  
1 1 1 -5  3  15 o 54.209  1.3302 29.544  1.0124  31.086  1.9315  27.845  2.1274  55.708  1.7336 52.709  2.0180 2.999359       2.660429  
1 1 1 -5  3  16 o 58.485  1.6008 34.309  1.3228  34.739  2.5940  33.861  2.6994  58.863  2.2034 58.106  2.3228 0.7568398      3.201651  
1 1 1 -5  3  17 o 104.837 2.4509 110.622 3.6228  112.395 7.6213  109.016 6.9053  105.605 3.6084 104.068 3.3177 1.537277       4.901797  
1 1 1 -5  3  18 o 138.652 2.7480 192.820 5.2525  208.015 12.348  181.572 9.1409  143.173 4.3122 134.131 3.4074 9.042252       5.495960  
1 1 1 -5  3  19 o 88.963  2.0001 79.996  2.5033  82.281  4.7806  77.484  5.2552  90.349  2.6456 87.577  3.0003 2.772194       4.000140  
1 1 1 -5  3  20 o 60.756  2.0490 37.554  1.7215  36.805  3.8894  38.150  3.0886  60.098  3.2359 61.414  2.5146 -1.315510      4.098080  
1 1 1 -5  3  21 o 56.244  1.8435 32.248  1.4580  32.092  3.1002  32.386  2.7524  56.049  2.7656 56.438  2.4384 -0.3885460     3.687065  
1 1 1 -5  3  22 o 30.144  1.8300 9.5130  0.6902  8.7839  1.8623  9.9424  1.0967  28.972  3.2140 31.316  1.7510 -2.344210      3.660002  
1 1 1 -5  3  23 o 22.376  1.6914 5.2589  0.4862  4.9276  1.2610  5.4669  0.7914  21.595  2.9196 23.158  1.7086 -1.562706      3.382814  
1 1 1 -5  3  24 o 37.775  3.4487 17.661  1.8055  17.406  3.9858  17.873  3.3005  36.637  5.4396 38.912  4.2409 -2.275032      6.897434  
1 1 1 -5  3  25 o 14.725  1.3991 2.3052  0.2871  1.7675  0.5395  2.9171  0.6139  12.834  2.1017 16.616  1.8473 -3.782697      2.798180  
1 1 1 -5  3  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -5  4  1  o 94.893  1.6761 89.825  2.2353  96.046  4.8650  84.537  4.1352  97.912  2.4843 91.874  2.2505 6.037941       3.352108  
1 1 1 -5  4  2  o 100.023 1.6157 100.129 2.2831  97.422  4.4192  103.022 4.7233  98.629  2.2403 101.418 2.3286 -2.789078      3.231332  
1 1 1 -5  4  3  f 227.377 1.6510 517.807 5.3089  514.865 10.576  520.772 10.660  226.729 2.3323 228.025 2.3375 -1.296097      3.301998  
1 1 1 -5  4  4  o 81.366  1.3729 66.220  1.5735  67.113  3.3319  65.421  2.9817  81.882  2.0346 80.850  1.8440 1.031456       2.745855  
1 1 1 -5  4  5  o 166.525 1.4884 277.546 3.4741  277.957 6.4547  277.068 7.5232  166.668 1.9364 166.383 2.2608 0.2855377      2.976720  
1 1 1 -5  4  6  o 333.260 2.0799 1111.95 9.8004  1118.35 19.407  1105.43 19.799  334.233 2.9032 332.287 2.9792 1.946381       4.159787  
1 1 1 -5  4  7  o 125.962 1.9340 158.733 3.4429  154.952 6.7062  162.722 7.0754  124.423 2.6949 127.501 2.7747 -3.077675      3.867986  
1 1 1 -5  4  8  o 85.291  2.8242 71.407  2.7919  77.126  8.9235  68.802  4.0631  87.668  5.0894 82.914  2.4502 4.754646       5.648472  
1 1 1 -5  4  9  o 193.778 2.9589 374.727 7.6113  384.739 19.296  368.206 12.569  195.813 4.9271 191.742 3.2776 4.071320       5.917709  
1 1 1 -5  4  10 o 41.690  3.7002 17.525  2.1381  16.840  4.7667  18.083  3.8773  40.926  5.8235 42.454  4.5664 -1.527580      7.400345  
1 1 1 -5  4  11 o 64.018  2.3153 41.040  2.0938  43.232  4.3474  39.003  4.0390  65.663  3.3104 62.373  3.2378 3.290340       4.630520  
1 1 1 -5  4  12 o 100.768 2.2133 101.586 3.1052  104.584 6.9788  99.183  5.5944  102.072 3.4185 99.463  2.8123 2.609306       4.426673  
1 1 1 -5  4  13 o 96.734  3.3944 94.476  4.6317  93.998  9.6444  94.918  8.9114  96.460  4.9992 97.008  4.5931 -0.5473480     6.788862  
1 1 1 -5  4  14 o 39.383  1.2331 15.550  0.6762  15.405  1.5005  15.668  1.2310  39.210  1.9135 39.557  1.5560 -0.3469505     2.466281  
1 1 1 -5  4  15 o 81.348  2.6106 66.747  2.9875  65.481  6.3066  67.887  5.6764  80.576  3.9135 82.119  3.4562 -1.543274      5.221157  
1 1 1 -5  4  16 f 81.160  1.5187 66.051  1.7401  66.503  3.3726  65.570  3.5948  81.454  2.0702 80.867  2.2227 0.5873032      3.037471  
1 1 1 -5  4  17 o 51.049  1.4817 25.964  1.0566  27.960  2.3731  24.361  1.9045  52.797  2.2474 49.302  1.9315 3.495419       2.963356  
1 1 1 -5  4  18 o 36.652  1.2498 13.607  0.6328  14.744  1.1622  12.248  1.3895  38.362  1.5147 34.942  1.9883 3.420307       2.499530  
1 1 1 -5  4  19 o 70.996  1.9371 51.152  1.8591  49.064  4.4272  52.663  3.2049  69.632  3.1790 72.360  2.2145 -2.728264      3.874293  
1 1 1 -5  4  20 o 61.359  1.9008 38.272  1.5440  37.645  3.8739  38.687  2.5673  60.772  3.1872 61.947  2.0722 -1.175251      3.801629  
1 1 1 -5  4  21 o 35.679  1.5259 12.939  0.7214  12.723  1.8066  13.083  1.2009  35.335  2.5565 36.024  1.6668 -0.6895523     3.051836  
1 1 1 -5  4  22 o 57.255  2.6840 35.442  1.8988  33.078  5.1970  36.803  2.9919  54.710  4.7495 59.800  2.5016 -5.089600      5.368059  
1 1 1 -5  4  23 o 9.0872  1.7953 0.8509  0.2150  0.9291  0.6591  0.8130  0.3191  9.4233  3.0608 8.7510  1.8773 0.6723223      3.590605  
1 1 1 -5  4  24 o 11.086  1.8258 1.3173  0.2641  1.5714  0.7037  1.1647  0.4227  11.785  2.9818 10.388  2.1079 1.397017       3.651612  
1 1 1 -5  4  25 o 11.184  2.0923 1.3309  0.3298  2.6424  0.9220  0.6005  0.5135  14.803  3.2049 7.5657  2.6908 7.237002       4.184697  
1 1 1 -5  4  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -5  5  1  o 137.917 1.6571 190.490 3.2313  196.807 6.5508  184.340 6.3766  140.174 2.3367 135.661 2.3502 4.513565       3.314133  
1 1 1 -5  5  2  o 112.534 1.5804 127.023 2.5055  131.222 4.8304  122.498 5.2055  114.478 2.1098 110.590 2.3535 3.888000       3.160736  
1 1 1 -5  5  3  o 41.081  1.8654 16.868  1.0814  15.714  2.0568  18.146  2.2801  39.605  2.5966 42.558  2.6789 -2.952469      3.730795  
1 1 1 -5  5  4  o 83.429  1.5037 69.462  1.7493  71.792  3.9144  67.580  3.1626  84.683  2.3112 82.176  1.9243 2.507294       3.007413  
1 1 1 -5  5  5  o 122.710 1.8678 150.169 3.2238  141.510 5.9922  160.252 6.9779  118.901 2.5198 126.519 2.7577 -7.617325      3.735534  
1 1 1 -5  5  6  o 259.296 1.9190 673.070 7.0354  686.789 14.041  659.292 14.101  261.947 2.6800 256.644 2.7472 5.303345       3.837941  
1 1 1 -5  5  7  o 65.796  1.2855 43.212  1.1887  44.794  2.5698  41.851  2.2117  66.913  1.9202 64.680  1.7097 2.232681       2.571073  
1 1 1 -5  5  8  o 204.323 2.1798 418.015 6.2987  419.412 12.620  416.622 12.574  204.664 3.0832 203.982 3.0822 0.6818542      4.359619  
1 1 1 -5  5  9  o 92.968  1.9466 86.489  2.5491  85.782  4.8361  87.277  5.3904  92.572  2.6121 93.365  2.8868 -0.7925797     3.893107  
1 1 1 -5  5  10 o 141.000 2.7188 199.243 5.0829  199.480 12.812  199.087 8.4258  141.003 4.5431 140.997 2.9879 0.6530762E-02  5.437594  
1 1 1 -5  5  11 o 138.965 9.8467 203.368 8.3115  199.911 52.462  204.019 9.8761  135.303 19.387 142.626 3.4622 -7.322586      19.69350  
1 1 1 -5  5  12 o 15.596  2.1702 2.4967  0.4627  2.3984  1.0214  2.5781  0.8460  15.155  3.4468 16.037  2.6377 -0.8818254     4.340299  
1 1 1 -5  5  13 o 38.974  1.1333 15.140  0.6216  17.499  1.3307  13.073  1.1666  41.810  1.5914 36.137  1.6141 5.672813       2.266649  
1 1 1 -5  5  14 o 88.753  2.3795 78.561  2.9123  84.783  6.8429  73.951  5.0702  91.721  3.7303 85.785  2.9552 5.936005       4.759034  
1 1 1 -5  5  15 o 23.775  1.3705 5.6744  0.4534  5.5670  1.0052  5.7626  0.8259  23.564  2.1329 23.985  1.7216 -0.4210186     2.741019  
1 1 1 -5  5  16 o 66.089  1.4246 43.788  1.3300  43.408  2.7273  44.150  2.5958  65.805  2.0723 66.374  1.9554 -0.5690613     2.849217  
1 1 1 -5  5  17 o 57.885  1.6427 33.866  1.2408  34.714  2.0349  32.540  3.1799  58.864  1.7285 56.906  2.7940 1.957741       3.285422  
1 1 1 -5  5  18 o 66.118  1.4787 43.868  1.3825  43.064  2.7491  44.683  2.7812  65.508  2.0983 66.729  2.0840 -1.221626      2.957325  
1 1 1 -5  5  19 o 27.741  1.2897 7.7214  0.5056  8.1515  1.0392  7.3138  0.9846  28.493  1.8236 26.989  1.8241 1.503746       2.579308  
1 1 1 -5  5  20 o 9.2681  1.6457 0.9059  0.2210  0.6127  0.4533  1.1847  0.4312  7.8779  2.5364 10.658  2.0976 -2.780422      3.291356  
1 1 1 -5  5  21 o 14.252  1.1710 2.0653  0.2305  1.8997  0.5106  2.2016  0.4203  13.711  1.8619 14.792  1.4206 -1.081777      2.341928  
1 1 1 -5  5  22 o 25.009  1.3122 6.6466  0.4219  5.0843  1.0155  7.7571  0.7218  22.277  2.2792 27.741  1.3010 -5.463791      2.624388  
1 1 1 -5  5  23 o 6.8071  1.8509 0.3008  0.2326  -0.0794 0.7806  0.4621  0.3314  6.8629  3.0005 6.7514  2.1679 0.1114402      3.701783  
1 1 1 -5  5  24 o 12.530  1.6953 1.6315  0.2658  1.9713  0.7489  1.4445  0.4122  13.232  2.9087 11.828  1.7424 1.404534       3.390633  
1 1 1 -5  5  25 f 19.378  1.8254 4.2084  0.4809  4.1414  1.1249  4.2584  0.8400  18.903  2.9754 19.853  2.1156 -0.9500847     3.650877  
1 1 1 -5  5  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -5  6  1  o 34.254  1.8621 11.744  0.8962  13.904  1.8862  9.7896  1.7075  37.254  2.5316 31.255  2.7315 5.998699       3.724240  
1 1 1 -5  6  2  o 145.587 1.6519 212.304 3.4003  208.578 6.8336  215.994 6.7680  144.312 2.3676 146.861 2.3042 -2.549011      3.303796  
1 1 1 -5  6  3  o 175.279 1.9126 307.688 4.7398  302.655 9.3251  312.890 9.6393  173.824 2.6823 176.734 2.7271 -2.909744      3.825174  
1 1 1 -5  6  4  o 141.419 1.8361 199.824 3.6358  195.333 6.6779  205.192 7.9813  139.691 2.3902 143.147 2.7878 -3.455887      3.672185  
1 1 1 -5  6  5  o 134.906 1.7862 182.153 3.4078  180.877 6.7808  183.442 6.8509  134.432 2.5220 135.381 2.5302 -0.9495392     3.572499  
1 1 1 -5  6  6  o 65.324  1.7492 42.637  1.6117  44.323  3.4002  41.118  3.0643  66.548  2.5547 64.100  2.3902 2.448143       3.498491  
1 1 1 -5  6  7  o 88.232  1.8328 77.958  2.2825  76.700  4.7067  79.142  4.4316  87.538  2.6884 88.926  2.4917 -1.388557      3.665529  
1 1 1 -5  6  8  o 173.962 2.3617 303.088 5.8009  303.270 11.235  302.893 11.993  174.024 3.2281 173.899 3.4483 0.1254120      4.723468  
1 1 1 -5  6  9  o 68.796  1.9444 47.411  1.8880  48.132  3.6640  46.644  3.8950  69.339  2.6421 68.253  2.8533 1.086334       3.888727  
1 1 1 -5  6  10 o 55.549  2.5126 30.855  1.9456  31.627  4.3476  30.229  3.5214  56.166  3.8703 54.932  3.2052 1.233227       5.025220  
1 1 1 -5  6  11 o 30.391  2.0654 9.1120  0.8290  9.9336  2.1626  8.6013  1.3443  31.472  3.4357 29.309  2.2934 2.163013       4.130783  
1 1 1 -5  6  12 o 91.027  3.3187 83.525  4.0966  83.710  9.8312  83.392  7.0231  90.991  5.4023 91.063  3.8562 -0.7186127E-01 6.637394  
1 1 1 -5  6  13 o 116.772 3.1671 133.983 4.2130  147.005 13.827  128.277 6.0590  120.449 5.7400 113.096 2.6787 7.352676       6.334238  
1 1 1 -5  6  14 o 118.720 3.6395 139.904 4.5117  150.389 16.395  135.922 6.2246  121.087 6.7698 116.353 2.6749 4.734680       7.279067  
1 1 1 -5  6  15 o 108.754 1.9149 117.612 2.1105  121.293 7.8760  116.264 2.8831  109.736 3.5886 107.772 1.3376 1.964294       3.829791  
1 1 1 -5  6  16 o 36.741  1.2879 13.526  0.6691  13.169  1.3336  13.886  1.3427  36.254  1.8393 37.228  1.8034 -0.9742737     2.575881  
1 1 1 -5  6  17 o 36.409  1.3026 13.308  0.6652  13.601  1.2482  12.973  1.4242  36.845  1.6938 35.972  1.9795 0.8733559      2.605275  
1 1 1 -5  6  18 o 29.912  1.1916 9.0051  0.4984  9.4473  0.9346  8.4997  1.0680  30.709  1.5217 29.116  1.8341 1.592857       2.383183  
1 1 1 -5  6  19 o 25.488  1.2817 6.5562  0.4553  6.8879  0.8452  6.1689  0.9871  26.201  1.6130 24.774  1.9922 1.426815       2.563308  
1 1 1 -5  6  20 o 32.942  1.3645 10.946  0.6309  9.0605  1.2153  12.982  1.3120  29.975  2.0272 35.908  1.8269 -5.932812      2.728948  
1 1 1 -5  6  21 f 36.450  1.6056 13.638  0.7989  12.565  1.8282  14.471  1.4190  35.070  2.6065 37.830  1.8755 -2.759964      3.211153  
1 1 1 -5  6  22 o 31.634  1.3914 9.8453  0.5875  12.033  1.5438  8.5013  0.9483  34.290  2.2510 28.979  1.6363 5.311604       2.782872  
1 1 1 -5  6  23 o 11.333  1.8244 1.3845  0.2789  1.4296  0.6626  1.3517  0.4816  11.411  2.8970 11.256  2.2182 0.1544981      3.648734  
1 1 1 -5  6  24 o 18.236  1.5148 3.6033  0.3638  2.8795  0.8446  4.1509  0.6391  16.378  2.5786 20.095  1.5903 -3.716959      3.029546  
1 1 1 -5  6  25 o 33.237  2.9591 14.372  1.2861  16.056  3.3096  13.301  2.1035  32.991  5.0159 33.483  3.1412 -0.4924469     5.918287  
1 1 1 -5  6  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -5  7  1  o 85.006  1.3463 71.995  1.6071  67.619  2.9600  77.194  3.5162  82.197  1.8005 87.816  2.0021 -5.618828      2.692606  
1 1 1 -5  7  2  o 56.398  1.2670 31.761  0.9904  32.431  2.2547  31.236  1.7664  56.922  1.9805 55.873  1.5807 1.049129       2.533973  
1 1 1 -5  7  3  o 308.343 2.4624 950.419 10.451  934.304 18.334  971.783 24.308  305.402 3.0016 311.283 3.9044 -5.881042      4.924802  
1 1 1 -5  7  4  o 169.976 1.4766 288.986 3.5311  291.165 7.5206  287.057 6.6564  170.573 2.2045 169.379 1.9650 1.194855       2.953104  
1 1 1 -5  7  5  o 166.688 1.4147 278.019 3.3239  278.547 6.3527  277.441 6.9717  166.858 1.9036 166.518 2.0934 0.3398132      2.829489  
1 1 1 -5  7  6  o 195.278 1.9110 380.711 5.2391  395.446 11.391  368.165 9.7005  198.756 2.8657 191.800 2.5288 6.956680       3.821909  
1 1 1 -5  7  7  o 152.417 1.7638 232.214 3.7784  228.116 7.0610  236.930 8.1273  150.980 2.3384 153.854 2.6412 -2.873734      3.527626  
1 1 1 -5  7  8  o 82.456  2.6047 67.884  2.9578  69.847  6.8834  66.405  5.1864  83.479  4.1229 81.434  3.1845 2.045044       5.209492  
1 1 1 -5  7  9  o 166.808 2.0528 278.438 4.8347  284.356 10.058  272.960 9.3092  168.507 2.9846 165.109 2.8191 3.398270       4.105501  
1 1 1 -5  7  10 o 124.422 2.3697 155.033 4.1667  161.684 8.5834  148.760 8.0975  127.010 3.3790 121.833 3.3232 5.177353       4.739341  
1 1 1 -5  7  11 o 46.967  1.7746 21.997  1.1632  21.089  2.1008  23.123  2.6064  45.892  2.2888 48.042  2.7127 -2.149326      3.549279  
1 1 1 -5  7  12 o 95.544  2.6470 91.575  3.5590  95.794  7.6472  87.902  6.6573  97.571  3.9188 93.516  3.5595 4.054665       5.294014  
1 1 1 -5  7  13 o 63.635  2.0636 41.129  1.8014  36.947  4.0354  44.502  3.2539  60.643  3.3272 66.626  2.4419 -5.983459      4.127142  
1 1 1 -5  7  14 o 33.235  1.8683 11.351  0.7611  10.226  2.1156  11.983  1.1889  31.881  3.3179 34.588  1.7187 -2.706377      3.736592  
1 1 1 -5  7  15 o 90.485  3.1131 83.602  3.6973  78.848  9.2987  86.740  6.1379  88.117  5.2764 92.852  3.3052 -4.735855      6.226110  
1 1 1 -5  7  16 o 98.605  2.4352 98.056  3.3726  96.029  7.1799  99.851  6.3599  97.593  3.6785 99.617  3.1922 -2.023453      4.870479  
1 1 1 -5  7  17 o 123.723 2.1801 152.783 3.6276  147.115 6.0681  161.207 9.0198  121.030 2.5069 126.415 3.5675 -5.385567      4.360240  
1 1 1 -5  7  18 o 50.156  1.3017 25.220  0.9230  25.397  1.8781  25.049  1.8150  50.327  1.8659 49.985  1.8155 0.3417778      2.603398  
1 1 1 -5  7  19 o 34.198  1.1853 11.794  0.5611  11.262  1.2530  12.226  1.0162  33.480  1.8712 34.916  1.4553 -1.435883      2.370524  
1 1 1 -5  7  20 o 89.703  2.8155 83.352  3.3255  81.988  8.4038  84.245  5.5032  88.486  4.7486 90.919  3.0264 -2.432487      5.631042  
1 1 1 -5  7  21 o 53.496  3.1471 29.268  1.8014  33.624  6.3944  27.559  2.5079  54.993  5.8139 51.999  2.4115 2.993660       6.294155  
1 1 1 -5  7  22 o 45.824  1.8550 21.721  1.1840  20.868  2.5886  22.440  2.1821  44.848  2.8860 46.801  2.3312 -1.953854      3.709913  
1 1 1 -5  7  23 o 32.293  1.7199 11.179  0.7383  9.0901  1.6976  12.786  1.3065  29.266  2.9003 35.320  1.8496 -6.054688      3.439883  
1 1 1 -5  7  24 f 21.684  1.6665 4.8730  0.4651  5.5174  1.2755  4.5031  0.7321  22.503  2.8340 20.865  1.7543 1.637318       3.333043  
1 1 1 -5  7  25 o 14.781  2.0582 2.6340  0.3635  2.3694  1.0373  2.7768  0.5596  13.370  3.7361 16.193  1.7278 -2.823366      4.116318  
1 1 1 -5  7  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -5  8  1  o 160.532 1.5510 257.167 3.4790  249.381 6.3275  266.677 7.7279  157.854 2.0042 163.210 2.3675 -5.356293      3.101911  
1 1 1 -5  8  2  o 20.531  1.2674 4.1450  0.3604  3.6112  0.6255  4.8709  0.8505  18.998  1.6461 22.063  1.9275 -3.064280      2.534757  
1 1 1 -5  8  3  o 112.400 1.6112 126.586 2.5546  122.432 5.2594  130.509 4.9676  110.601 2.3776 114.199 2.1750 -3.598152      3.222365  
1 1 1 -5  8  4  o 80.270  1.4532 64.428  1.6484  62.668  3.2005  66.297  3.3990  79.141  2.0220 81.399  2.0878 -2.258141      2.906461  
1 1 1 -5  8  5  o 138.392 1.8562 191.608 3.6293  194.778 7.4832  188.623 7.0473  139.500 2.6821 137.283 2.5667 2.216782       3.712367  
1 1 1 -5  8  6  o 135.701 1.8432 184.152 3.5264  187.689 7.4316  180.958 6.7107  136.936 2.7135 134.467 2.4953 2.468292       3.686419  
1 1 1 -5  8  7  o 77.374  1.8621 59.104  1.8930  63.657  4.9709  56.304  3.0573  79.733  3.1172 75.015  2.0378 4.718262       3.724197  
1 1 1 -5  8  8  o 100.760 2.7781 100.222 3.6030  107.915 9.8190  95.763  5.6914  103.719 4.7335 97.800  2.9097 5.918465       5.556271  
1 1 1 -5  8  9  o 76.220  1.8032 58.087  1.9412  62.549  4.0213  53.922  3.7527  79.047  2.5436 73.394  2.5565 5.653465       3.606357  
1 1 1 -5  8  10 o 105.959 1.8346 112.356 2.7330  113.916 5.8561  110.991 5.1247  106.638 2.7458 105.280 2.4338 1.358345       3.669170  
1 1 1 -5  8  11 f 116.292 1.8371 136.137 2.9726  129.037 6.5078  142.107 5.4720  113.463 2.8678 119.120 2.2969 -5.657036      3.674206  
1 1 1 -5  8  12 o 144.262 2.2713 208.221 4.5177  215.135 10.490  202.991 7.9355  146.281 3.5854 142.243 2.7894 4.038147       4.542672  
1 1 1 -5  8  13 o 94.832  2.4243 90.437  2.5992  90.381  8.3743  90.463  3.7691  94.639  4.4244 95.025  1.9832 -0.3862915     4.848514  
1 1 1 -5  8  14 o 83.779  2.9640 71.986  3.2030  66.189  8.2434  75.669  5.2385  80.785  5.1021 86.773  3.0185 -5.987427      5.928095  
1 1 1 -5  8  15 o 74.440  2.3087 55.140  2.2792  58.641  5.8502  52.906  3.7339  76.273  3.8351 72.606  2.5714 3.667015       4.617310  
1 1 1 -5  8  16 o 58.199  1.6491 34.019  1.3454  33.528  2.8988  34.444  2.5108  57.791  2.5080 58.606  2.1421 -0.8147469     3.298277  
1 1 1 -5  8  17 o 31.765  1.2906 10.158  0.5620  9.8055  1.2966  10.427  0.9919  31.265  2.0736 32.264  1.5371 -0.9985008     2.581155  
1 1 1 -5  8  18 o 42.750  1.3094 18.377  0.7538  18.038  1.8266  18.616  1.2834  42.391  2.1545 43.108  1.4886 -0.7163658     2.618708  
1 1 1 -5  8  19 o 115.462 2.9509 136.464 4.7877  137.441 10.259  135.609 8.9774  115.674 4.4343 115.250 3.8948 0.4246292      5.901857  
1 1 1 -5  8  20 o 14.690  1.4601 2.1282  0.2858  2.4331  0.7416  1.9371  0.4650  15.503  2.3917 13.876  1.6754 1.627288       2.920163  
1 1 1 -5  8  21 o 54.384  3.3328 31.814  2.1006  31.595  6.4123  31.920  3.1241  53.010  6.0483 55.759  2.8014 -2.749012      6.665534  
1 1 1 -5  8  22 o 10.945  1.7439 1.1491  0.2205  1.5911  0.7552  0.9669  0.3114  12.115  3.1030 9.7752  1.5926 2.339725       3.487882  
1 1 1 -5  8  23 o 6.6494  1.7193 0.3330  0.2067  -0.0449 0.6590  0.5058  0.3012  6.3633  2.7696 6.9355  2.0380 -0.5722456     3.438662  
1 1 1 -5  8  24 o 24.369  1.7772 6.4558  0.5846  5.6790  1.3374  7.0590  1.0386  22.748  2.9396 25.990  1.9980 -3.242405      3.554374  
1 1 1 -5  8  25 o 19.258  1.8692 4.3040  0.4589  3.9642  1.1148  4.5417  0.7800  17.954  3.2215 20.562  1.8966 -2.608702      3.738341  
1 1 1 -5  8  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -5  9  1  o 197.681 1.7079 390.897 4.7713  402.876 9.8210  379.578 9.2795  200.622 2.4476 194.740 2.3825 5.882431       3.415751  
1 1 1 -5  9  2  f 184.707 1.7930 341.493 4.6835  343.806 9.3800  339.186 9.3542  185.332 2.5306 184.082 2.5408 1.250122       3.586001  
1 1 1 -5  9  3  o 127.516 1.6906 162.629 3.0467  157.844 5.9288  167.687 6.2674  125.589 2.3604 129.443 2.4209 -3.853966      3.381173  
1 1 1 -5  9  4  o 124.347 1.9020 154.759 3.3380  154.637 6.4393  154.890 6.9310  124.300 2.5902 124.394 2.7859 -0.9313965E-01 3.803993  
1 1 1 -5  9  5  o 177.396 1.9593 314.768 4.9000  310.129 9.3306  319.898 10.319  176.028 2.6503 178.764 2.8863 -2.736298      3.918510  
1 1 1 -5  9  6  o 252.609 1.8467 638.322 6.5925  621.945 12.822  655.653 13.569  249.279 2.5719 255.939 2.6508 -6.659027      3.693430  
1 1 1 -5  9  7  o 168.417 2.0965 283.855 4.9799  281.147 9.5254  286.822 10.436  167.583 2.8420 169.250 3.0829 -1.666824      4.193007  
1 1 1 -5  9  8  o 253.008 2.3012 641.117 8.2321  636.066 16.236  646.312 16.699  252.001 3.2214 254.014 3.2870 -2.013107      4.602366  
1 1 1 -5  9  9  o 103.879 2.2524 108.053 3.3080  110.697 6.7427  105.508 6.4938  105.125 3.2070 102.634 3.1636 2.491020       4.504799  
1 1 1 -5  9  10 o 175.182 2.5022 308.416 6.1781  322.808 12.023  293.201 12.709  179.422 3.3504 170.942 3.7173 8.479919       5.004302  
1 1 1 -5  9  11 o 49.973  1.6759 24.489  1.1526  29.177  2.7864  21.182  1.9657  53.957  2.5820 45.989  2.1371 7.967701       3.351706  
1 1 1 -5  9  12 o 98.456  1.6579 97.164  2.2987  97.010  4.8521  97.302  4.3682  98.370  2.4662 98.542  2.2164 -0.1716690     3.315847  
1 1 1 -5  9  13 o 82.425  2.0612 68.455  2.2080  67.332  5.7449  69.157  3.5863  81.791  3.5119 83.059  2.1589 -1.267632      4.122448  
1 1 1 -5  9  14 o 73.052  1.9198 53.543  1.9821  51.108  3.8596  56.115  4.0746  71.347  2.7048 74.758  2.7252 -3.410995      3.839609  
1 1 1 -5  9  15 o 62.723  1.8931 39.767  1.6438  37.043  3.6355  42.015  3.0005  60.719  2.9937 64.726  2.3178 -4.007786      3.786114  
1 1 1 -5  9  16 o 114.199 2.7655 130.265 4.4020  117.947 7.8271  146.097 10.060  108.171 3.6179 120.228 4.1836 -12.05727      5.530973  
1 1 1 -5  9  17 f 78.105  1.9679 61.325  2.1320  61.636  4.8155  61.079  3.8258  78.232  3.0777 77.978  2.4532 0.2541275      3.935789  
1 1 1 -5  9  18 o 58.578  1.4271 34.400  1.1801  35.602  2.4667  33.298  2.2626  59.552  2.0710 57.604  1.9640 1.948017       2.854174  
1 1 1 -5  9  19 o 61.238  1.7228 37.788  1.4814  38.247  3.1933  37.391  2.7634  61.551  2.5940 60.926  2.2678 0.6246948      3.445571  
1 1 1 -5  9  20 o 65.892  2.6212 45.040  2.2697  43.408  5.7180  46.113  3.7636  64.468  4.4348 67.315  2.7955 -2.846962      5.242342  
1 1 1 -5  9  21 o 24.663  1.5082 6.0484  0.4741  6.6926  1.3217  5.6881  0.7393  25.576  2.5839 23.750  1.5565 1.825449       3.016452  
1 1 1 -5  9  22 o 7.7029  1.5361 0.6213  0.1737  0.3643  0.4911  0.7619  0.2688  6.8735  2.6020 8.5323  1.6332 -1.658834      3.072123  
1 1 1 -5  9  23 o 10.222  1.6743 1.1720  0.2338  0.7438  0.6095  1.4384  0.3792  8.5754  2.9429 11.869  1.5976 -3.293575      3.348609  
1 1 1 -5  9  24 o 14.133  1.9091 2.2346  0.3280  2.0946  0.9133  2.3130  0.5118  13.320  3.4129 14.946  1.7121 -1.626240      3.818291  
1 1 1 -5  9  25 o 7.4489  1.7271 0.6145  0.2055  0.5456  0.5401  0.6569  0.3317  7.2849  2.7363 7.6129  2.1081 -0.3279295     3.454176  
1 1 1 -5  9  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -5  10 1  o 359.979 2.1424 1297.45 10.907  1296.91 21.840  1298.00 21.786  359.902 3.0342 360.056 3.0254 -0.1535339     4.284808  
1 1 1 -5  10 2  o 168.904 1.5540 285.443 3.7110  287.409 7.5317  283.533 7.3157  169.477 2.2220 168.332 2.1730 1.144485       3.107940  
1 1 1 -5  10 3  f 132.525 1.7228 175.758 3.2284  175.945 6.5283  175.574 6.3868  132.594 2.4618 132.456 2.4109 0.1380310      3.445700  
1 1 1 -5  10 4  o 125.512 1.6558 157.582 2.9304  156.342 5.5973  158.944 6.1504  124.998 2.2390 126.026 2.4401 -1.028801      3.311686  
1 1 1 -5  10 5  o 324.041 1.9789 1051.08 9.0687  1047.30 18.106  1054.88 18.168  323.456 2.7989 324.625 2.7984 -1.168762      3.957866  
1 1 1 -5  10 6  o 265.356 2.2708 705.142 8.5213  697.494 17.034  712.798 17.051  263.915 3.2272 266.798 3.1955 -2.883331      4.541582  
1 1 1 -5  10 7  o 202.102 2.2050 409.018 6.3018  414.597 12.601  403.438 12.606  203.482 3.0963 200.721 3.1402 2.761017       4.409999  
1 1 1 -5  10 8  o 108.749 2.1972 118.180 3.3596  122.726 7.2456  114.249 6.2642  110.686 3.2730 106.813 2.9323 3.872978       4.394470  
1 1 1 -5  10 9  o 170.986 2.2294 292.907 5.3901  294.607 10.910  291.247 10.653  171.474 3.1813 170.499 3.1242 0.9745636      4.458801  
1 1 1 -5  10 10 o 106.142 2.5608 112.769 3.4972  114.068 9.3500  111.992 5.5868  106.549 4.3877 105.735 2.6419 0.8140869      5.121638  
1 1 1 -5  10 11 o 121.390 2.0546 143.783 2.8236  158.703 9.3724  137.349 4.0411  125.650 3.7296 117.131 1.7250 8.519249       4.109188  
1 1 1 -5  10 12 o 108.816 2.0754 117.236 3.0554  128.117 7.5748  109.880 5.1211  112.934 3.3537 104.698 2.4457 8.236000       4.150703  
1 1 1 -5  10 13 o 97.414  1.4546 94.611  1.9195  92.162  3.2579  98.125  4.6727  95.924  1.6982 98.904  2.3623 -2.980003      2.909297  
1 1 1 -5  10 14 o 126.634 1.9733 161.095 3.4866  160.694 7.6946  161.427 6.3754  126.438 3.0428 126.830 2.5134 -0.3920898     3.946622  
1 1 1 -5  10 15 o 139.082 1.7710 194.308 3.4366  191.769 7.5587  196.425 6.3017  138.203 2.7347 139.961 2.2512 -1.758133      3.542082  
1 1 1 -5  10 16 o 62.556  1.7550 38.769  1.5095  35.695  2.5972  43.034  3.6046  59.661  2.1766 65.452  2.7536 -5.791374      3.510028  
1 1 1 -5  10 17 o 19.614  1.4105 3.2297  0.3073  5.7502  1.1836  2.3461  0.4150  23.923  2.4739 15.306  1.3556 8.616662       2.820962  
1 1 1 -5  10 18 o 35.954  1.4246 12.991  0.6906  12.928  1.6763  13.035  1.1746  35.855  2.3376 36.054  1.6289 -0.1997643     2.849161  
1 1 1 -5  10 19 f 55.882  1.6599 31.582  1.3023  30.110  2.7482  32.908  2.4753  54.606  2.5164 57.159  2.1653 -2.552578      3.319748  
1 1 1 -5  10 20 f 11.531  1.5181 1.4283  0.2361  0.8165  0.4763  2.0296  0.4681  8.8630  2.5497 14.199  1.6483 -5.336314      3.036134  
1 1 1 -5  10 21 o 22.136  1.6921 5.0450  0.4615  4.8480  1.2958  5.1540  0.7167  21.672  2.9897 22.600  1.5856 -0.9287071     3.384108  
1 1 1 -5  10 22 o 17.905  1.6193 3.5589  0.3433  2.5723  0.8696  4.2026  0.5673  15.428  2.9244 20.383  1.3916 -4.954736      3.238652  
1 1 1 -5  10 23 o 27.664  1.2330 7.7554  0.4572  8.4198  1.1524  7.3184  0.7579  28.510  2.0210 26.819  1.4130 1.691721       2.465974  
1 1 1 -5  10 24 o 20.949  1.6532 4.7558  0.4823  4.0534  0.9933  5.4187  0.9375  19.275  2.5766 22.622  2.0722 -3.346842      3.306461  
1 1 1 -5  10 25 o 6.3906  1.6469 0.4006  0.1786  0.3860  0.5279  0.4081  0.2700  6.6611  2.6501 6.1200  1.9560 0.5411315      3.293746  
1 1 1 -5  10 26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -5  11 1  o 100.723 1.6215 101.524 2.3093  101.073 4.6645  101.965 4.5737  100.501 2.3206 100.945 2.2654 -0.4442520     3.243064  
1 1 1 -5  11 2  o 116.577 1.6771 135.932 2.7633  139.233 5.6742  132.798 5.3863  117.955 2.4053 115.199 2.3378 2.756050       3.354228  
1 1 1 -5  11 3  o 85.427  1.5101 72.977  1.7908  73.404  4.0368  72.637  3.2188  85.646  2.3567 85.208  1.8888 0.4379654      3.020172  
1 1 1 -5  11 4  o 65.430  1.4114 43.226  1.2116  44.647  2.0047  41.056  3.0629  66.808  1.5003 64.051  2.3910 2.757019       2.822699  
1 1 1 -5  11 5  o 166.959 1.9725 279.034 4.6569  278.025 9.2186  280.064 9.4108  166.655 2.7658 167.262 2.8132 -0.6068268     3.945075  
1 1 1 -5  11 6  f 164.146 2.0216 269.823 4.6880  266.273 9.5825  273.224 9.1782  163.084 2.9379 165.209 2.7778 -2.125137      4.043175  
1 1 1 -5  11 7  o 159.285 1.9064 253.877 4.2927  262.924 8.7819  245.226 8.3974  162.058 2.7095 156.511 2.6827 5.547440       3.812899  
1 1 1 -5  11 8  o 197.768 2.0704 391.621 5.7545  391.153 10.807  392.154 12.309  197.658 2.7337 197.877 3.1102 -0.2181244     4.140824  
1 1 1 -5  11 9  o 127.446 2.7267 162.790 4.7949  161.368 8.4796  164.641 11.034  126.863 3.3420 128.030 4.3093 -1.167664      5.453377  
1 1 1 -5  11 10 o 111.835 1.8366 124.741 2.8181  129.266 6.6411  121.406 4.8956  113.561 2.9240 110.109 2.2231 3.451920       3.673120  
1 1 1 -5  11 11 o 64.885  2.1210 42.704  1.9115  37.427  4.0714  47.375  3.6032  61.037  3.3351 68.732  2.6212 -7.694702      4.241921  
1 1 1 -5  11 12 o 58.035  1.6452 33.830  1.3458  30.614  2.6885  37.053  2.6946  55.261  2.4325 60.808  2.2157 -5.547554      3.290327  
1 1 1 -5  11 13 o 45.100  1.2812 20.203  0.8081  22.463  1.8176  18.394  1.4551  47.347  1.9194 42.854  1.6977 4.492615       2.562498  
1 1 1 -5  11 14 o 50.913  1.4856 25.739  1.0326  27.598  2.4904  24.422  1.7641  52.450  2.3741 49.375  1.7864 3.075878       2.971118  
1 1 1 -5  11 15 o 22.246  1.7135 4.8671  0.5125  5.5135  1.3016  4.4472  0.8454  23.429  2.7779 21.064  2.0068 2.364618       3.426949  
1 1 1 -5  11 16 f 27.160  1.3413 7.3928  0.5116  7.4018  1.0988  7.3850  0.9572  27.172  2.0220 27.149  1.7628 0.2256966E-01  2.682543  
1 1 1 -5  11 17 o 77.914  2.4532 60.981  2.3550  62.344  6.7669  60.253  3.6121  78.375  4.3170 77.454  2.3318 0.9206009      4.906491  
1 1 1 -5  11 18 o 76.673  2.3831 59.468  2.4535  60.103  6.0333  59.033  4.1351  76.838  3.9260 76.507  2.7024 0.3304443      4.766173  
1 1 1 -5  11 19 o 67.436  2.7208 0.0000  0.0000  ?       ?       46.084  3.6697  ?       ?      67.436  2.7208 ?              ?         
1 1 1 -5  11 20 o 27.472  1.4051 7.7908  0.5160  6.7254  1.2101  8.5828  0.8996  25.741  2.3504 29.202  1.5402 -3.461460      2.810149  
1 1 1 -5  11 21 o 9.7977  1.4840 1.0428  0.1932  0.7464  0.4780  1.2438  0.3242  8.4910  2.5840 11.104  1.4600 -2.613417      2.967939  
1 1 1 -5  11 22 o 30.682  1.4795 9.7982  0.6123  8.9410  1.4342  10.437  1.0684  29.343  2.4438 32.020  1.6683 -2.677748      2.958997  
1 1 1 -5  11 23 o 15.398  1.6772 2.5138  0.3239  2.5742  0.8543  2.4769  0.5216  15.259  2.9041 15.538  1.6786 -0.2790699     3.354381  
1 1 1 -5  11 24 o 11.433  1.5967 1.3825  0.2271  1.6306  0.6463  1.2482  0.3501  11.903  2.7655 10.964  1.5967 0.9383211      3.193320  
1 1 1 -5  11 25 o 11.305  1.5625 1.5219  0.2570  0.4981  0.4952  2.6265  0.5343  6.9512  2.6182 15.659  1.7061 -8.707468      3.125009  
1 1 1 -5  12 1  o 108.148 1.8258 117.145 2.7719  118.319 5.1982  115.804 5.9387  108.736 2.3903 107.561 2.7606 1.175026       3.651654  
1 1 1 -5  12 2  o 170.333 1.6832 288.831 3.9659  302.703 9.1582  278.236 6.9951  173.908 2.6331 166.758 2.0974 7.149918       3.366305  
1 1 1 -5  12 3  o 232.398 1.6671 540.399 5.4782  533.231 10.803  547.774 11.114  230.836 2.3400 233.960 2.3752 -3.124176      3.334240  
1 1 1 -5  12 4  o 28.776  1.2651 8.2940  0.5139  8.6741  1.0136  7.9030  1.0426  29.446  1.7211 28.106  1.8547 1.340134       2.530227  
1 1 1 -5  12 5  o 203.961 2.0916 416.445 6.0311  413.229 11.865  419.769 12.266  203.163 2.9201 204.759 2.9952 -1.595139      4.183127  
1 1 1 -5  12 6  o 28.667  1.3227 8.2234  0.5361  8.0412  1.0737  8.4052  1.0709  28.350  1.8937 28.985  1.8473 -0.6349468     2.645485  
1 1 1 -5  12 7  o 148.523 2.2478 220.960 4.7211  219.066 9.4611  222.847 9.4233  147.886 3.1988 149.160 3.1588 -1.273849      4.495562  
1 1 1 -5  12 8  o 185.013 2.1521 343.232 5.5865  338.010 11.985  347.792 10.464  183.670 3.2625 186.356 2.8076 -2.686111      4.304292  
1 1 1 -5  12 9  o 128.533 2.3466 165.599 4.2642  169.900 8.6917  161.456 8.3713  130.168 3.3386 126.897 3.2985 3.271507       4.693213  
1 1 1 -5  12 10 o 78.894  1.7911 62.238  1.9844  64.352  4.3031  60.429  3.6825  80.124  2.6853 77.664  2.3708 2.460060       3.582131  
1 1 1 -5  12 11 o 146.727 2.1116 216.023 4.2830  216.597 9.7728  215.575 7.6244  146.835 3.3278 146.619 2.6001 0.2158203      4.223128  
1 1 1 -5  12 12 o 52.086  1.4851 27.157  1.0928  25.747  2.1117  28.670  2.2647  50.687  2.0831 53.485  2.1172 -2.798500      2.970129  
1 1 1 -5  12 13 o 6.8220  1.4914 0.3294  0.1910  0.8877  0.4086  -0.1606 0.3586  9.2245  2.2349 4.4194  1.9754 4.805138       2.982788  
1 1 1 -5  12 14 o 50.981  1.5131 26.021  1.0884  25.185  2.0770  26.940  2.2867  50.126  2.0718 51.835  2.2058 -1.709282      3.026193  
1 1 1 -5  12 15 o 70.622  1.6104 50.095  1.6051  48.027  3.2760  52.082  3.1469  69.183  2.3676 72.062  2.1835 -2.879379      3.220742  
1 1 1 -5  12 16 o 60.113  1.5405 36.270  1.2791  36.130  2.9200  36.379  2.2762  59.986  2.4339 60.241  1.8892 -0.2548523     3.081045  
1 1 1 -5  12 17 o 60.046  1.5853 36.190  1.3443  36.401  2.7779  35.993  2.6048  60.208  2.3069 59.883  2.1749 0.3249321      3.170500  
1 1 1 -5  12 18 o 44.395  1.9483 19.169  1.0253  22.147  3.2361  17.788  1.5007  46.700  3.4648 42.090  1.7828 4.610630       3.896564  
1 1 1 -5  12 19 o 72.587  3.6811 55.064  2.9638  56.775  9.7494  54.316  4.2583  72.098  6.7612 73.076  2.9136 -0.9787292     7.362281  
1 1 1 -5  12 20 o 33.021  1.3464 11.037  0.6276  10.241  1.2528  11.836  1.2574  31.814  1.9690 34.227  1.8368 -2.413134      2.692726  
1 1 1 -5  12 21 o 39.029  1.8917 15.921  0.9225  15.069  2.5141  16.416  1.4572  37.850  3.3211 40.207  1.8121 -2.357391      3.783343  
1 1 1 -5  12 22 o 10.709  1.8875 1.0183  0.2230  2.0064  0.8683  0.6767  0.3001  13.443  3.2589 7.9739  1.9052 5.469166       3.774951  
1 1 1 -5  12 23 o 33.097  1.6840 11.496  0.7719  12.263  1.7787  10.908  1.3637  33.875  2.6254 32.319  2.1097 1.555775       3.368005  
1 1 1 -5  12 24 o 25.889  2.1858 7.7540  0.7482  7.4310  1.8229  7.9788  1.2692  24.697  3.6906 27.080  2.3433 -2.383051      4.371654  
1 1 1 -5  12 25 o 11.337  1.7930 1.5099  0.2724  1.8436  0.6609  1.2759  0.4634  12.229  2.7667 10.445  2.2815 1.784386       3.586069  
1 1 1 -5  13 1  o 18.716  1.4438 3.5150  0.3783  2.8329  0.7305  4.2479  0.7849  16.826  2.1706 20.606  1.9045 -3.779556      2.887663  
1 1 1 -5  13 2  f 331.537 1.9808 1099.96 9.2838  1078.21 18.191  1122.64 18.960  328.194 2.7714 334.880 2.8309 -6.686096      3.961630  
1 1 1 -5  13 3  o 314.081 1.6911 987.193 7.5113  980.688 14.911  993.795 15.135  313.039 2.3817 315.122 2.4015 -2.082977      3.382281  
1 1 1 -5  13 4  o 95.628  1.7330 91.697  2.3123  89.645  5.0687  93.418  4.2521  94.635  2.6780 96.621  2.2004 -1.986122      3.466063  
1 1 1 -5  13 5  o 370.763 2.0236 1374.53 10.593  1326.37 20.319  1426.99 22.129  363.996 2.7911 377.530 2.9307 -13.53329      4.047167  
1 1 1 -5  13 6  o 142.254 2.0656 202.653 4.1528  203.236 8.1455  202.046 8.4723  142.467 2.8587 142.041 2.9823 0.4259186      4.131191  
1 1 1 -5  13 7  o 129.351 2.1972 168.868 3.6047  162.741 9.7205  172.480 5.7293  127.421 3.8143 131.281 2.1821 -3.860641      4.394383  
1 1 1 -5  13 8  o 138.382 2.0486 192.021 4.0029  196.809 7.8291  187.011 8.1905  140.159 2.7930 136.606 2.9978 3.552826       4.097277  
1 1 1 -5  13 9  o 123.534 2.2488 149.429 3.1324  162.557 10.408  143.776 4.4811  127.216 4.0906 119.851 1.8694 7.364876       4.497550  
1 1 1 -5  13 10 o 123.266 1.9593 152.399 3.3023  152.456 7.7650  152.357 5.7458  123.231 3.1506 123.300 2.3300 -0.6968689E-01 3.918564  
1 1 1 -5  13 11 o 78.627  1.4630 61.366  1.5191  64.583  3.9217  59.332  2.4795  80.267  2.4429 76.987  1.6103 3.279976       2.925905  
1 1 1 -5  13 12 o 60.368  1.5425 36.544  1.3146  36.420  2.7195  36.660  2.5446  60.264  2.2563 60.473  2.1039 -0.2093506     3.085006  
1 1 1 -5  13 13 o 111.433 2.3852 123.484 3.4613  131.347 9.1986  118.741 5.5494  114.094 4.0312 108.772 2.5509 5.321671       4.770499  
1 1 1 -5  13 14 o 50.789  1.5384 25.763  1.0867  26.768  2.4583  24.967  1.9477  51.660  2.3792 49.917  1.9509 1.743214       3.076823  
1 1 1 -5  13 15 o 45.238  1.3144 20.593  0.8321  19.421  1.7767  21.625  1.5651  44.014  2.0184 46.462  1.6843 -2.447865      2.628819  
1 1 1 -5  13 16 o 59.446  1.3340 35.432  1.1199  35.397  2.3102  35.465  2.1736  59.412  1.9442 59.479  1.8272 -0.6711578E-01 2.668067  
1 1 1 -5  13 17 o 29.206  1.3211 8.5065  0.5236  8.8438  1.2701  8.2699  0.8908  29.682  2.1394 28.729  1.5503 0.9535656      2.642111  
1 1 1 -5  13 18 o 88.572  2.5032 79.745  3.1334  76.233  6.0969  83.459  6.4463  86.575  3.5212 90.569  3.5588 -3.993980      5.006353  
1 1 1 -5  13 19 o 30.578  1.6419 9.5279  0.6354  9.1877  1.7162  9.7279  1.0089  30.053  2.8554 31.103  1.6219 -1.050007      3.283847  
1 1 1 -5  13 20 o 29.502  1.4816 8.7638  0.5583  9.0941  1.5206  8.5721  0.8823  29.837  2.5482 29.168  1.5125 0.6691971      2.963274  
1 1 1 -5  13 21 o 54.617  2.6587 31.769  1.7742  31.506  5.0472  31.911  2.7358  53.500  4.7170 55.735  2.4543 -2.234814      5.317333  
1 1 1 -5  13 22 o 19.745  1.5490 4.0825  0.3738  3.8456  1.0517  4.2131  0.5799  19.108  2.7520 20.381  1.4227 -1.273399      3.097995  
1 1 1 -5  13 23 o 27.296  1.8634 7.9197  0.6458  8.4035  1.7694  7.6416  1.0170  27.467  3.2210 27.125  1.8747 0.3416710      3.726851  
1 1 1 -5  13 24 o 13.227  1.7368 1.8102  0.2580  2.4824  0.8720  1.5278  0.3664  14.341  3.1270 12.112  1.5124 2.229048       3.473570  
1 1 1 -5  13 25 o 17.245  2.4606 0.0000  0.0000  ?       ?       3.5196  0.8487  ?       ?      17.245  2.4606 ?              ?         
1 1 1 -5  14 1  o 121.636 1.9751 148.153 3.3914  146.824 7.0055  149.401 6.5738  121.102 2.8924 122.170 2.6904 -1.067406      3.950257  
1 1 1 -5  14 2  o 186.058 1.8278 346.469 4.8090  344.232 9.5216  348.752 9.7164  185.452 2.5671 186.663 2.6027 -1.211105      3.655678  
1 1 1 -5  14 3  o 96.821  1.6350 93.676  2.2157  92.227  4.0713  95.406  4.8613  96.006  2.1203 97.635  2.4895 -1.629501      3.270078  
1 1 1 -5  14 4  o 222.116 2.0218 493.927 6.3507  486.305 12.657  501.602 12.746  220.395 2.8715 223.837 2.8471 -3.441544      4.043680  
1 1 1 -5  14 5  o 142.532 2.0039 203.405 4.0391  200.779 8.0209  206.068 8.1363  141.606 2.8321 143.459 2.8358 -1.852814      4.007807  
1 1 1 -5  14 6  o 114.350 2.2174 130.855 3.5042  131.845 8.0173  130.086 6.2249  114.712 3.4945 113.988 2.7305 0.7248230      4.434810  
1 1 1 -5  14 7  o 149.199 2.1623 223.211 4.5571  214.491 9.2136  231.745 9.0169  146.304 3.1488 152.093 2.9643 -5.788467      4.324559  
1 1 1 -5  14 8  o 59.483  1.7320 35.496  1.3973  35.067  3.3390  35.804  2.4029  59.160  2.8220 59.807  2.0089 -0.6466179     3.463980  
1 1 1 -5  14 9  o 59.657  1.7949 35.821  1.4689  34.549  3.3818  36.798  2.5969  58.699  2.8806 60.616  2.1421 -1.916996      3.589765  
1 1 1 -5  14 10 o 93.313  2.0316 87.190  2.6057  88.719  6.0751  86.042  4.5626  93.985  3.2320 92.641  2.4625 1.344505       4.063194  
1 1 1 -5  14 11 o 71.900  1.9314 51.760  1.8637  52.457  4.5983  51.285  3.1339  72.263  3.1816 71.536  2.1904 0.7269135      3.862713  
1 1 1 -5  14 12 o 65.487  1.9189 43.292  1.7065  41.625  4.0262  44.518  2.9618  64.343  3.1287 66.631  2.2225 -2.288200      3.837784  
1 1 1 -5  14 13 o 62.354  1.7700 39.232  1.5344  36.882  3.3570  41.210  2.8263  60.600  2.7698 64.107  2.2043 -3.507095      3.539903  
1 1 1 -5  14 14 o 47.742  1.2595 22.726  0.8418  24.130  1.8661  21.573  1.5335  49.072  1.9014 46.412  1.6521 2.660744       2.518905  
1 1 1 -5  14 15 o 72.523  1.9207 52.964  1.9594  50.297  4.0856  55.421  3.7650  70.743  2.8876 74.303  2.5335 -3.559235      3.841484  
1 1 1 -5  14 16 o 91.965  1.8845 85.011  2.4477  83.953  4.7374  86.142  5.0644  91.386  2.5920 92.543  2.7362 -1.156067      3.769002  
1 1 1 -5  14 17 o 61.139  1.6240 37.442  1.3662  38.580  3.1875  36.588  2.3910  61.908  2.5744 60.369  1.9803 1.538128       3.247925  
1 1 1 -5  14 18 o 15.447  1.1798 2.3698  0.2550  1.9408  0.4619  2.8988  0.5695  13.903  1.6610 16.991  1.6760 -3.087792      2.359614  
1 1 1 -5  14 19 o 25.810  1.4590 6.5257  0.4721  7.4625  1.3666  6.0313  0.7213  27.122  2.5194 24.498  1.4722 2.624092       2.918027  
1 1 1 -5  14 20 o 29.618  1.3132 9.1548  0.4949  7.7816  1.2663  10.036  0.8123  27.646  2.2902 31.589  1.2857 -3.942738      2.626462  
1 1 1 -5  14 21 f 12.481  1.5023 1.4368  0.2008  2.1390  0.7430  1.1767  0.2752  14.156  2.7213 10.805  1.2736 3.351324       3.004603  
1 1 1 -5  14 22 o 7.7428  1.5250 0.6394  0.1771  0.4757  0.3711  0.7887  0.3387  6.9026  2.2967 8.5829  2.0067 -1.680319      3.049908  
1 1 1 -5  14 23 o 21.362  1.7499 4.8439  0.5138  5.1285  1.2063  4.6328  0.8950  21.727  2.7760 20.996  2.1312 0.7312508      3.499760  
1 1 1 -5  14 24 o 9.2853  1.8363 1.0020  0.2436  1.0270  0.6066  0.9853  0.4071  9.2587  2.9294 9.3120  2.2150 -0.5335999E-01 3.672515  
1 1 1 -5  14 25 o 9.9401  2.0898 0.0000  0.0000  ?       ?       1.1578  0.4023  ?       ?      9.9401  2.0898 ?              ?         
1 1 1 -5  15 1  o 22.301  1.2393 4.6748  0.3385  6.0048  1.0510  4.0430  0.4993  24.497  2.1452 20.105  1.2417 4.391857       2.478623  
1 1 1 -5  15 2  o 132.513 1.6692 175.639 3.0996  176.934 6.7407  174.537 5.7383  132.957 2.5349 132.069 2.1725 0.8877716      3.338494  
1 1 1 -5  15 3  o 300.499 1.9425 903.135 8.2397  879.860 15.802  928.496 17.218  296.467 2.6650 304.531 2.8269 -8.063385      3.885079  
1 1 1 -5  15 4  o 193.015 1.7396 372.461 4.7278  364.738 8.9151  381.181 10.066  190.897 2.3350 195.133 2.5792 -4.236465      3.479209  
1 1 1 -5  15 5  o 57.828  1.8877 33.511  1.5224  33.809  2.7856  33.150  3.3571  58.119  2.3964 57.538  2.9173 0.5818520      3.775409  
1 1 1 -5  15 6  o 118.467 2.3162 140.635 3.8804  142.063 7.7755  139.211 7.7462  119.069 3.2651 117.866 3.2860 1.202904       4.632384  
1 1 1 -5  15 7  o 91.215  1.8411 83.325  2.3529  83.529  5.1125  83.152  4.3591  91.306  2.7997 91.124  2.3918 0.1826553      3.682257  
1 1 1 -5  15 8  f 118.505 1.4562 140.647 2.4359  141.906 4.7190  139.304 5.0348  119.059 1.9818 117.952 2.1342 1.106674       2.912475  
1 1 1 -5  15 9  o 65.759  1.8672 43.259  1.6876  44.120  3.9384  42.614  2.9528  66.306  2.9699 65.212  2.2640 1.093536       3.734424  
1 1 1 -5  15 10 o 41.856  1.3225 17.592  0.7783  16.670  1.6252  18.439  1.4936  40.797  1.9918 42.915  1.7402 -2.117870      2.644938  
1 1 1 -5  15 11 o 25.422  1.1615 6.4804  0.4141  6.3617  0.8892  6.5838  0.7751  25.201  1.7641 25.643  1.5113 -0.4419003     2.322997  
1 1 1 -5  15 12 o 98.345  1.9821 97.483  2.7378  91.177  5.7200  103.271 5.2513  95.253  3.0025 101.437 2.5885 -6.184219      3.964266  
1 1 1 -5  15 13 o 59.998  1.6976 36.465  1.3651  34.199  3.2897  38.072  2.3334  58.354  2.8187 61.643  1.8927 -3.288437      3.395226  
1 1 1 -5  15 14 o 106.281 2.4787 115.256 3.4464  107.281 8.6868  120.501 5.7129  103.017 4.2162 109.545 2.6076 -6.527840      4.957407  
1 1 1 -5  15 15 o 40.307  1.2781 16.289  0.7183  16.207  1.5882  16.356  1.3115  40.206  1.9752 40.408  1.6228 -0.2024155     2.556301  
1 1 1 -5  15 16 o 34.344  1.2696 11.771  0.6135  12.810  1.3289  10.880  1.1396  35.742  1.8591 32.945  1.7296 2.796375       2.539235  
1 1 1 -5  15 17 o 56.888  1.4158 32.556  1.1363  33.687  2.2157  31.367  2.3326  57.915  1.9129 55.862  2.0878 2.052723       2.831644  
1 1 1 -5  15 18 o 47.037  1.6603 22.298  1.1015  19.928  2.1092  24.889  2.3055  44.420  2.3741 49.653  2.3216 -5.232655      3.320582  
1 1 1 -5  15 19 o 20.009  1.6015 3.9022  0.3704  4.5039  1.2091  3.6364  0.5341  20.998  2.8790 19.021  1.4039 1.977289       3.203074  
1 1 1 -5  15 20 o 33.100  1.4673 11.290  0.6281  10.449  1.6107  11.828  1.0295  31.952  2.5205 34.249  1.5029 -2.296976      2.934578  
1 1 1 -5  15 21 o 9.9725  1.9640 1.0221  0.2536  1.1285  0.8047  0.9732  0.3703  10.365  3.3819 9.5798  1.9982 0.7852955      3.928098  
1 1 1 -5  15 22 o 15.728  1.6182 2.7352  0.3164  2.0778  0.7559  3.2085  0.5443  13.723  2.8493 17.733  1.5347 -4.010019      3.236350  
1 1 1 -5  15 23 o 9.2308  2.0194 0.9187  0.2753  1.2155  0.7170  0.7338  0.4468  10.278  3.1722 8.1836  2.4997 2.094434       4.038738  
1 1 1 -5  15 24 o 16.480  1.6167 2.9708  0.3653  3.4781  0.8855  2.6145  0.6219  17.460  2.5360 15.500  2.0061 1.959660       3.233473  
1 1 1 -5  15 25 o 12.477  5.0185 0.0000  0.0000  ?       ?       3.8955  1.9190  ?       ?      12.477  5.0185 ?              ?         
1 1 1 -5  16 1  o 54.229  1.4429 29.441  1.1057  28.651  2.2385  30.212  2.1848  53.508  2.0917 54.949  1.9881 -1.440182      2.885787  
1 1 1 -5  16 2  f 209.021 2.0888 437.465 6.1736  442.664 12.504  432.394 12.195  210.245 2.9736 207.796 2.9343 2.449448       4.177578  
1 1 1 -5  16 3  o 90.649  2.1933 82.219  2.3421  82.535  7.1554  82.066  3.4818  90.735  3.9430 90.563  1.9223 0.1716690      4.386641  
1 1 1 -5  16 4  o 16.918  0.8872 2.8683  0.2100  2.2896  0.4025  3.4999  0.4393  15.129  1.3302 18.706  1.1743 -3.576520      1.774345  
1 1 1 -5  16 5  o 71.692  1.3475 51.628  1.2656  50.563  3.2421  52.310  2.0760  71.072  2.2808 72.311  1.4355 -1.239357      2.694950  
1 1 1 -5  16 6  o 190.805 1.8254 364.656 4.9255  368.905 9.8810  360.433 9.8213  191.914 2.5743 189.696 2.5887 2.218216       3.650827  
1 1 1 -5  16 7  o 94.180  1.5300 89.228  1.9052  86.804  4.7840  90.832  3.1660  93.088  2.5696 95.272  1.6616 -2.183289      3.060021  
1 1 1 -5  16 8  o 95.243  1.7361 90.206  2.1694  94.090  5.6552  87.788  3.5196  96.851  2.9195 93.636  1.8794 3.215500       3.472175  
1 1 1 -5  16 9  f 61.873  1.4519 37.822  1.2418  42.716  2.9292  34.220  2.1558  65.289  2.2433 58.457  1.8439 6.832157       2.903848  
1 1 1 -5  16 10 o 94.540  2.1696 89.425  2.8605  93.172  6.4108  86.406  5.1652  96.286  3.3291 92.794  2.7832 3.492554       4.339210  
1 1 1 -5  16 11 o 72.015  1.8853 51.935  1.7992  51.430  2.9723  52.710  4.5589  71.629  2.0748 72.402  3.1484 -0.7733688     3.770540  
1 1 1 -5  16 12 o 98.473  2.1742 95.945  2.6557  102.822 7.6723  92.304  4.0617  100.991 3.7985 95.954  2.1165 5.037292       4.348320  
1 1 1 -5  16 13 o 99.729  2.0030 100.618 2.7887  90.578  5.8939  109.636 5.2933  94.929  3.1044 104.529 2.5320 -9.599701      4.006017  
1 1 1 -5  16 14 o 50.424  1.3365 25.384  0.9498  23.139  1.7851  27.937  2.0297  48.053  1.8575 52.796  1.9222 -4.742992      2.673030  
1 1 1 -5  16 15 o 41.063  1.0863 16.934  0.6222  16.428  1.3610  17.361  1.1463  40.489  1.6807 41.637  1.3766 -1.147709      2.172522  
1 1 1 -5  16 16 o 128.926 2.1768 167.632 3.9597  162.999 8.1568  172.003 7.6954  127.152 3.2075 130.700 2.9439 -3.548126      4.353682  
1 1 1 -5  16 17 o 52.330  1.4406 27.549  1.0558  27.701  1.9581  27.371  2.2911  52.510  1.8645 52.149  2.1967 0.3609085      2.881298  
1 1 1 -5  16 18 o 69.502  2.4314 49.510  2.3730  48.852  5.0655  50.090  4.4644  68.951  3.6732 70.052  3.1865 -1.100876      4.862768  
1 1 1 -5  16 19 o 26.314  1.4168 6.9871  0.5172  7.2017  1.1764  6.8187  0.9231  26.640  2.2079 25.989  1.7759 0.6511364      2.833541  
1 1 1 -5  16 20 o 27.399  1.3899 7.6689  0.5126  7.4716  1.2376  7.8083  0.8750  27.011  2.2910 27.786  1.5745 -0.7747211     2.779824  
1 1 1 -5  16 21 o 27.543  1.8979 8.0868  0.6613  7.3529  1.7366  8.5382  1.0680  26.188  3.3157 28.898  1.8479 -2.710400      3.795837  
1 1 1 -5  16 22 o 15.609  1.7587 2.7441  0.3394  2.0325  0.8226  3.2440  0.5778  13.424  3.1203 17.794  1.6237 -4.369759      3.517470  
1 1 1 -5  16 23 o 20.932  2.2900 5.0809  0.6325  5.1810  1.4985  5.0079  1.0944  20.508  3.7962 21.356  2.5623 -0.8471680     4.580035  
1 1 1 -5  16 24 o 14.475  2.1164 2.5901  0.3792  2.5077  1.0572  2.6361  0.5914  13.375  3.7831 15.575  1.8985 -2.199704      4.232748  
1 1 1 -5  16 25 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -5  17 1  o 141.219 1.9694 199.398 3.9241  192.794 7.4847  206.676 8.2490  138.770 2.6968 143.668 2.8708 -4.898148      3.938853  
1 1 1 -5  17 2  o 200.163 1.9249 400.273 5.4135  388.497 10.069  413.968 11.709  197.000 2.5555 203.326 2.8794 -6.326523      3.849854  
1 1 1 -5  17 3  o 137.770 1.8592 189.593 3.5040  193.006 8.2775  187.087 6.0761  138.819 2.9814 136.721 2.2221 2.098022       3.718390  
1 1 1 -5  17 4  o 88.583  1.8443 79.011  2.1336  76.715  5.4814  80.475  3.4934  87.495  3.1324 89.671  1.9479 -2.176331      3.688663  
1 1 1 -5  17 5  o 150.887 1.9569 227.644 4.1457  221.744 7.6929  234.538 8.9908  148.789 2.5852 152.985 2.9385 -4.195740      3.913792  
1 1 1 -5  17 6  o 112.469 1.7622 126.006 2.7802  117.587 5.0897  136.141 6.1268  108.361 2.3485 116.576 2.6278 -8.215332      3.524322  
1 1 1 -5  17 7  o 39.342  1.1337 15.319  0.6228  13.621  1.1113  17.482  1.4167  36.893  1.5061 41.792  1.6950 -4.898815      2.267453  
1 1 1 -5  17 8  o 49.973  1.4547 24.978  1.0266  23.247  1.9755  26.851  2.1371  48.173  2.0505 51.772  2.0640 -3.599136      2.909371  
1 1 1 -5  17 9  o 72.546  1.1980 52.887  1.2171  50.092  2.5955  55.354  2.2917  70.728  1.8349 74.365  1.5408 -3.636841      2.396006  
1 1 1 -5  17 10 o 37.085  1.2124 13.806  0.6333  13.079  1.3072  14.489  1.2283  36.132  1.8090 38.037  1.6146 -1.904938      2.424723  
1 1 1 -5  17 11 o 25.532  1.3055 6.5438  0.4668  6.3673  1.0060  6.6966  0.8708  25.206  1.9956 25.858  1.6837 -0.6516705     2.611000  
1 1 1 -5  17 12 f 148.984 1.9828 222.029 3.9152  227.260 9.9448  218.632 6.4573  150.300 3.3083 147.668 2.1864 2.631500       3.965542  
1 1 1 -5  17 13 o 40.704  1.2817 16.616  0.7351  16.266  1.5347  16.937  1.4109  40.288  1.9046 41.119  1.7157 -0.8309212     2.563417  
1 1 1 -5  17 14 o 155.717 3.3749 240.760 6.0976  260.508 19.415  231.717 8.8896  159.609 6.0819 151.826 2.9276 7.783234       6.749827  
1 1 1 -5  17 15 o 61.081  1.5758 37.446  1.3596  37.168  2.6387  37.742  2.8048  60.853  2.1681 61.309  2.2874 -0.4555626     3.151654  
1 1 1 -5  17 16 o 13.698  1.3144 1.8337  0.2487  2.4231  0.5950  1.4106  0.4272  15.538  1.9148 11.858  1.8012 3.680315       2.628820  
1 1 1 -5  17 17 o 29.542  1.1710 8.7180  0.4827  8.3180  0.8702  9.2162  1.0839  28.794  1.5111 30.289  1.7893 -1.495094      2.341995  
1 1 1 -5  17 18 o 79.265  4.1781 69.418  4.3190  57.660  10.327  77.872  7.4240  72.005  7.1709 86.526  4.2900 -14.52132      8.356232  
1 1 1 -5  17 19 o 53.167  3.8046 30.663  2.5071  32.184  7.0725  29.828  3.8838  52.894  6.6856 53.441  3.6338 -0.5470810     7.609298  
1 1 1 -5  17 20 o 41.168  2.4338 18.103  1.2368  16.891  3.4008  18.796  1.9436  39.477  4.3073 42.860  2.2674 -3.383194      4.867632  
1 1 1 -5  17 21 o 24.616  1.8301 6.4327  0.6143  5.6328  1.3748  7.0787  1.1104  23.032  2.9845 26.201  2.1190 -3.168509      3.660239  
1 1 1 -5  17 22 o 12.297  1.6520 1.6319  0.2791  1.1428  0.5278  2.1808  0.5923  10.145  2.5915 14.449  2.0496 -4.304648      3.303996  
1 1 1 -5  17 23 o 6.1232  1.6080 0.3303  0.1688  0.3086  0.5113  0.3409  0.2520  6.4989  2.6003 5.7474  1.8925 0.7514286      3.216058  
1 1 1 -5  17 24 f 12.039  1.6318 1.7383  0.2660  1.0838  0.5496  2.3520  0.5153  9.3314  2.7566 14.748  1.7472 -5.416098      3.263646  
1 1 1 -5  18 1  o 92.124  2.4055 85.418  3.0814  81.727  6.7851  88.489  5.6452  90.269  3.7582 93.979  3.0034 -3.710030      4.810918  
1 1 1 -5  18 2  o 128.629 1.9603 165.486 3.5564  159.868 6.7618  171.718 7.5021  126.337 2.6761 130.920 2.8652 -4.582962      3.920533  
1 1 1 -5  18 3  f 141.611 2.0439 198.832 3.9849  216.774 9.4371  185.718 6.8974  147.049 3.2088 136.173 2.5326 10.87666       4.087844  
1 1 1 -5  18 4  o 90.812  1.4212 82.786  1.8148  78.232  3.7843  86.983  3.4871  88.400  2.1405 93.225  1.8702 -4.825211      2.842419  
1 1 1 -5  18 5  o 38.284  1.1812 14.751  0.6329  13.521  1.3345  15.861  1.2037  36.755  1.8154 39.814  1.5116 -3.059238      2.362366  
1 1 1 -5  18 6  o 12.184  1.3119 0.0000  0.0000  ?       ?       1.4853  0.3197  ?       ?      12.184  1.3119 ?              ?         
1 1 1 -5  18 7  o 104.615 1.6385 109.506 2.4046  112.125 5.2284  107.275 4.4522  105.756 2.4719 103.475 2.1514 2.280807       3.277000  
1 1 1 -5  18 8  f 107.616 2.0193 116.228 3.0717  113.806 6.2024  118.605 6.0856  106.498 2.9120 108.734 2.7984 -2.236771      4.038628  
1 1 1 -5  18 9  o 5.4935  1.3581 0.1746  0.1497  -0.2833 0.4183  0.4299  0.2332  4.5382  2.0690 6.4487  1.7598 -1.910509      2.716147  
1 1 1 -5  18 10 o 120.237 1.9869 145.440 3.3462  142.115 7.2138  148.317 6.2413  118.910 3.0333 121.564 2.5671 -2.654190      3.973767  
1 1 1 -5  18 11 o 90.539  1.8858 82.312  2.4096  82.615  4.6541  81.988  4.9965  90.725  2.5650 90.353  2.7650 0.3719177      3.771533  
1 1 1 -5  18 12 o 89.869  1.5066 81.750  1.7064  78.072  4.6348  83.894  2.7006  88.197  2.6275 91.541  1.4751 -3.343811      3.013263  
1 1 1 -5  18 13 o 71.593  1.7854 51.498  1.7880  51.944  3.3055  50.972  3.8949  71.955  2.2969 71.230  2.7340 0.7249603      3.570806  
1 1 1 -5  18 14 o 16.842  1.9455 2.6621  0.3724  3.6464  1.2480  2.2435  0.5307  18.722  3.4634 14.962  1.7736 3.760714       3.891086  
1 1 1 -5  18 15 o 47.474  1.2580 22.515  0.8372  21.594  1.5367  23.617  1.8391  46.419  1.6552 48.529  1.8949 -2.109451      2.516017  
1 1 1 -5  18 16 o 36.719  1.0152 13.601  0.5138  14.200  0.9234  12.849  1.1583  37.649  1.2263 35.789  1.6182 1.860016       2.030344  
1 1 1 -5  18 17 o 60.316  2.9939 33.081  2.1061  25.427  2.9508  52.167  7.3574  50.049  2.9479 70.582  5.2120 -20.53343      5.987862  
1 1 1 -5  18 18 o 15.768  1.3428 2.4973  0.2821  2.5663  0.7093  2.4517  0.4684  15.922  2.2276 15.614  1.5000 0.3075953      2.685526  
1 1 1 -5  18 19 o 13.124  1.5564 1.8288  0.2662  1.5140  0.6147  2.0691  0.4694  11.931  2.6460 14.317  1.6395 -2.385436      3.112787  
1 1 1 -5  18 20 o 23.505  1.1699 5.5962  0.3873  5.4597  0.7308  5.7500  0.8238  23.216  1.5740 23.793  1.7311 -0.5773697     2.339723  
1 1 1 -5  18 21 o 24.451  1.8958 6.2837  0.6053  6.4577  1.5704  6.1746  0.9849  24.440  3.2129 24.462  2.0132 -0.2257156E-01 3.791531  
1 1 1 -5  18 22 o 13.253  1.9640 2.0024  0.3472  1.5773  0.8329  2.3063  0.5955  11.649  3.3783 14.857  2.0040 -3.207193      3.927952  
1 1 1 -5  18 23 o 25.802  3.4987 9.9743  1.1739  8.4057  2.7553  11.139  2.0454  21.439  6.1211 30.166  3.3903 -8.726807      6.997331  
1 1 1 -5  18 24 o 18.924  2.9377 0.0000  0.0000  ?       ?       4.5629  1.1119  ?       ?      18.924  2.9377 ?              ?         
1 1 1 -5  19 1  o 225.431 2.7730 509.131 8.8252  472.055 16.905  549.625 18.464  216.866 3.8976 233.996 3.9454 -17.13005      5.545950  
1 1 1 -5  19 2  o 122.486 2.6232 150.691 4.5288  154.105 8.7241  147.007 9.4178  123.951 3.5192 121.021 3.8910 2.929276       5.246357  
1 1 1 -5  19 3  o 152.547 2.5929 235.046 4.8200  228.552 13.873  238.503 7.3864  150.772 4.6006 154.323 2.3932 -3.550995      5.185844  
1 1 1 -5  19 4  o 131.683 1.8936 173.619 3.5018  175.885 7.5468  171.658 6.5335  132.466 2.8486 130.900 2.4956 1.566040       3.787134  
1 1 1 -5  19 5  o 141.303 1.6355 200.100 3.2546  198.935 6.8570  201.153 6.1949  140.897 2.4333 141.709 2.1858 -0.8120880     3.270906  
1 1 1 -5  19 6  o 37.894  1.0978 14.333  0.5757  14.039  1.0213  14.712  1.3195  37.455  1.3634 38.332  1.7211 -0.8776474     2.195662  
1 1 1 -5  19 7  o 12.405  1.1488 1.5625  0.1966  1.3455  0.4256  1.7487  0.3653  11.591  1.8357 13.219  1.3818 -1.627343      2.297678  
1 1 1 -5  19 8  o 47.860  1.1374 22.946  0.7651  23.130  1.4418  22.737  1.6301  48.069  1.4997 47.652  1.7104 0.4174881      2.274776  
1 1 1 -5  19 9  o 144.195 1.8562 209.389 3.7431  200.645 8.0661  216.960 6.9841  141.326 2.8537 147.063 2.3745 -5.736725      3.712428  
1 1 1 -5  19 10 o 23.313  1.3189 5.4708  0.4316  4.6831  0.8598  6.2648  0.8667  21.617  1.9888 25.009  1.7328 -3.392069      2.637789  
1 1 1 -5  19 11 o 44.201  1.3436 19.527  0.8376  18.391  1.5865  20.796  1.7745  42.845  1.8514 45.556  1.9476 -2.710697      2.687203  
1 1 1 -5  19 12 o 110.046 1.5602 120.615 1.9961  123.816 6.2523  119.114 2.9323  111.011 2.8161 109.081 1.3441 1.930740       3.120400  
1 1 1 -5  19 13 o 70.978  1.7831 50.935  1.7535  47.278  3.8630  53.975  3.2111  68.595  2.8158 73.362  2.1886 -4.766800      3.566299  
1 1 1 -5  19 14 o 71.711  1.6485 51.566  1.6540  50.785  3.0363  52.500  3.6330  71.140  2.1340 72.282  2.5131 -1.142807      3.296902  
1 1 1 -5  19 15 o 66.845  1.5537 44.812  1.4267  44.463  2.4997  45.277  3.3236  66.579  1.8773 67.110  2.4762 -0.5316162     3.107376  
1 1 1 -5  19 16 o 22.727  1.3251 5.2743  0.4155  4.3606  0.8809  6.0899  0.7863  20.818  2.1158 24.635  1.5959 -3.816494      2.650147  
1 1 1 -5  19 17 o 51.713  3.1218 16.855  1.3710  8.4813  1.6428  59.096  8.2866  28.883  2.8438 74.542  5.5584 -45.65846      6.243598  
1 1 1 -5  19 18 o 39.086  1.3441 15.405  0.7413  16.864  1.5610  14.085  1.4116  40.842  1.9111 37.330  1.8907 3.512344       2.688293  
1 1 1 -5  19 19 o 72.077  2.6312 55.067  2.6801  55.916  5.5038  54.262  5.2237  72.537  3.7938 71.617  3.6470 0.9198456      5.262480  
1 1 1 -5  19 20 o 28.195  1.2854 8.1159  0.5120  8.1562  1.0539  8.0778  0.9956  28.247  1.8655 28.142  1.7688 0.1052132      2.570786  
1 1 1 -5  19 21 o 20.162  1.9746 4.4812  0.4674  4.0490  1.2950  4.7253  0.7314  18.862  3.5627 21.462  1.7039 -2.599619      3.949232  
1 1 1 -5  19 22 o 20.194  1.6072 4.2822  0.4457  4.9206  1.0734  3.8291  0.7621  21.313  2.5183 19.075  1.9976 2.237982       3.214330  
1 1 1 -5  19 23 o 7.3500  1.7577 0.5656  0.2002  0.8673  0.5570  0.3963  0.3125  8.5550  2.8137 6.1450  2.1074 2.410049       3.515365  
1 1 1 -5  19 24 o 7.8740  1.8495 0.7083  0.2066  1.1685  0.6650  0.5009  0.2997  9.1938  3.0744 6.5542  2.0567 2.639616       3.698902  
1 1 1 -5  20 1  o 151.964 2.8283 230.124 5.8525  220.338 9.9748  244.017 14.161  148.191 3.3655 155.737 4.5465 -7.546204      5.656654  
1 1 1 -5  20 2  o 142.535 2.5206 203.713 5.0752  191.741 9.8031  216.565 10.523  138.201 3.5467 146.869 3.5826 -8.668243      5.041203  
1 1 1 -5  20 3  f 113.656 1.8078 131.280 2.2264  125.099 7.4698  133.905 3.1718  111.633 3.3457 115.680 1.3709 -4.046921      3.615678  
1 1 1 -5  20 4  o 60.567  1.7567 36.615  1.1933  37.181  3.9088  36.366  1.7177  60.854  3.2116 60.280  1.4248 0.5736542      3.513468  
1 1 1 -5  20 5  o 164.719 2.1108 272.615 4.8168  269.934 10.871  274.748 8.6490  163.920 3.3161 165.519 2.6127 -1.599258      4.221666  
1 1 1 -5  20 6  o 81.267  1.2656 66.083  1.3890  66.389  3.3711  65.868  2.3625  81.409  2.0705 81.124  1.4561 0.2843628      2.531232  
1 1 1 -5  20 7  o 112.361 2.0816 126.391 3.0226  128.202 8.0254  125.296 4.8488  112.906 3.5540 111.817 2.1682 1.088196       4.163206  
1 1 1 -5  20 8  o 166.466 2.3832 278.935 5.2350  278.566 13.302  279.175 8.6322  166.159 4.0027 166.773 2.5880 -0.6137085     4.766490  
1 1 1 -5  20 9  o 46.343  1.2041 20.910  0.7324  18.919  1.1665  24.271  1.9684  43.474  1.3416 49.212  1.9999 -5.737591      2.408221  
1 1 1 -5  20 10 o 39.075  0.9702 15.299  0.5352  14.825  1.0949  15.752  1.0470  38.482  1.4226 39.669  1.3197 -1.187668      1.940463  
1 1 1 -5  20 11 o 54.180  1.6003 29.118  1.2055  26.546  2.1286  32.477  2.7796  51.464  2.0681 56.897  2.4427 -5.433125      3.200568  
1 1 1 -5  20 12 o 54.946  1.3842 30.426  1.0653  27.872  2.2368  32.747  2.0340  52.722  2.1213 57.170  1.7789 -4.448227      2.768443  
1 1 1 -5  20 13 o 203.608 2.0008 415.891 5.7415  438.207 12.224  396.126 10.827  208.706 2.9285 198.511 2.7270 10.19487       4.001546  
1 1 1 -5  20 14 o 120.816 3.0796 148.775 5.0479  144.331 11.956  152.022 8.7364  118.951 5.0257 122.682 3.5606 -3.730080      6.159214  
1 1 1 -5  20 15 o 85.179  2.1355 73.032  2.5543  69.469  4.7168  77.240  5.5714  82.971  2.8425 87.386  3.1878 -4.415558      4.271006  
1 1 1 -5  20 16 o 17.895  1.2450 3.1807  0.3117  3.8871  0.6981  2.6109  0.5632  19.669  1.7747 16.121  1.7467 3.548048       2.490065  
1 1 1 -5  20 17 o 55.008  1.8716 30.772  1.4437  30.219  3.0995  31.254  2.7024  54.480  2.8447 55.537  2.4330 -1.057671      3.743182  
1 1 1 -5  20 18 o 66.135  3.4688 47.220  3.0668  47.592  7.5347  46.965  5.1717  65.412  5.7595 66.859  3.8677 -1.446693      6.937587  
1 1 1 -5  20 19 o 16.299  1.2370 2.7001  0.2836  2.3309  0.5580  3.0815  0.5765  15.151  1.8414 17.447  1.6523 -2.295463      2.474038  
1 1 1 -5  20 20 o 21.731  1.7251 4.6570  0.4548  5.8025  1.4113  4.1124  0.6710  23.373  3.0190 20.089  1.6701 3.284273       3.450137  
1 1 1 -5  20 21 o 14.787  1.3405 2.2555  0.2756  2.3580  0.6241  2.1744  0.4936  15.036  2.0752 14.539  1.6975 0.4977760      2.681027  
1 1 1 -5  20 22 o 13.392  1.5713 1.8741  0.2642  2.3232  0.7367  1.6230  0.4120  14.305  2.6742 12.480  1.6508 1.825689       3.142665  
1 1 1 -5  20 23 o 19.195  1.7302 4.1860  0.4636  4.6963  1.0497  3.7824  0.8302  20.057  2.6167 18.333  2.2643 1.724026       3.460361  
1 1 1 -5  20 24 o 15.829  2.7258 4.1428  0.6079  4.4485  1.1767  3.8161  1.2575  17.060  3.5645 14.598  4.1250 2.462434       5.451661  
1 1 1 -5  21 1  o 84.312  5.7622 74.738  4.1211  69.645  18.104  76.239  5.3358  81.471  11.110 87.152  3.0612 -5.680801      11.52447  
1 1 1 -5  21 2  o 83.568  6.0466 73.002  4.7270  69.632  18.723  74.140  6.3234  81.270  11.519 85.867  3.6821 -4.597298      12.09320  
1 1 1 -5  21 3  o 49.655  2.5175 24.834  1.7614  22.127  3.4880  27.597  3.5584  46.904  3.7183 52.406  3.3950 -5.502907      5.035088  
1 1 1 -5  21 4  o 88.449  2.0994 79.062  1.9480  77.264  6.8563  79.776  2.7212  87.623  3.9124 89.275  1.5241 -1.651451      4.198752  
1 1 1 -5  21 5  o 69.147  2.0676 48.830  1.4385  46.150  5.2696  49.836  1.9787  67.727  3.8903 70.567  1.4020 -2.839294      4.135176  
1 1 1 -5  21 6  o 82.213  1.6492 68.123  1.6711  66.551  4.7364  68.981  2.5823  81.417  2.9087 83.008  1.5554 -1.590225      3.298460  
1 1 1 -5  21 7  o 106.642 1.7656 115.039 2.0141  111.947 6.9113  116.311 2.8424  105.489 3.2758 107.795 1.3184 -2.306717      3.531193  
1 1 1 -5  21 8  o 104.003 2.4814 108.551 3.5918  112.198 8.0900  105.640 6.4598  105.502 3.8340 102.504 3.1510 2.997543       4.962736  
1 1 1 -5  21 9  o 75.234  1.9084 56.839  1.6300  56.817  5.2254  56.849  2.3689  75.121  3.4780 75.346  1.5720 -0.2246933     3.816767  
1 1 1 -5  21 10 o 130.985 2.2646 173.837 3.9167  166.148 9.7936  178.961 6.5270  128.405 3.8136 133.565 2.4434 -5.160477      4.529181  
1 1 1 -5  21 11 f 101.841 2.3323 104.924 3.0206  102.432 8.1357  106.395 4.8044  100.706 4.0394 102.976 2.3328 -2.270576      4.664565  
1 1 1 -5  21 12 f 122.050 3.2959 151.483 4.7390  149.371 14.348  152.525 7.0762  120.912 5.9331 123.188 2.8721 -2.276115      6.591771  
1 1 1 -5  21 13 o 64.089  1.6065 41.167  1.4392  42.025  3.1769  40.457  2.6310  64.676  2.4560 63.501  2.0716 1.175591       3.213055  
1 1 1 -5  21 14 o 101.727 2.9526 101.021 3.4528  116.396 11.344  94.294  4.9635  106.617 5.3200 96.836  2.5628 9.780869       5.905146  
1 1 1 -5  21 15 o 63.785  1.7571 41.016  1.5841  41.359  3.2373  40.688  3.1022  64.037  2.5277 63.534  2.4414 0.5036507      3.514165  
1 1 1 -5  21 16 o 45.059  1.2289 20.465  0.7744  20.911  1.4377  19.944  1.6787  45.617  1.5759 44.502  1.8860 1.114445       2.457737  
1 1 1 -5  21 17 o 33.299  1.8442 11.193  0.7848  11.685  2.1384  10.908  1.2397  33.729  3.1699 32.870  1.8858 0.8597908      3.688475  
1 1 1 -5  21 18 o 57.101  2.7248 34.280  2.1793  35.494  4.7775  33.261  4.0072  57.809  4.1321 56.393  3.5529 1.416374       5.449519  
1 1 1 -5  21 19 o 33.759  1.5778 11.684  0.7432  11.905  1.6491  11.503  1.3527  33.967  2.4276 33.550  2.0160 0.4164543      3.155516  
1 1 1 -5  21 20 o 22.285  1.4983 5.1607  0.4477  5.0195  1.0865  5.2597  0.7616  21.884  2.4824 22.686  1.6785 -0.8016472     2.996581  
1 1 1 -5  21 21 o 17.881  1.2428 3.2026  0.3034  4.0894  0.7590  2.6121  0.5054  19.821  1.9146 15.940  1.5853 3.881055       2.485668  
1 1 1 -5  21 22 o 23.372  1.6393 5.9455  0.5328  6.6364  1.2238  5.4128  0.9435  24.381  2.5098 22.364  2.1095 2.016996       3.278561  
1 1 1 -5  21 23 o 21.519  4.3381 10.563  1.3899  12.037  3.4352  9.5617  2.3345  19.848  6.9694 23.189  5.1674 -3.341129      8.676133  
1 1 1 -5  22 1  o 148.845 3.0331 222.593 6.3620  210.428 11.972  236.389 13.577  144.555 4.1411 153.135 4.4329 -8.580246      6.066224  
1 1 1 -5  22 2  o 57.119  2.4438 31.073  1.5807  28.405  2.2380  37.490  5.3826  53.248  2.1015 60.989  4.4127 -7.740993      4.887563  
1 1 1 -5  22 3  o 70.446  2.8089 50.148  2.7490  47.961  6.0691  51.959  5.0250  68.985  4.3988 71.906  3.4942 -2.920280      5.617738  
1 1 1 -5  22 4  o 81.202  1.8418 66.000  1.2293  66.358  5.7773  65.904  1.5615  81.239  3.5557 81.165  0.9619 0.7450867E-01  3.683562  
1 1 1 -5  22 5  o 82.502  2.4099 66.185  1.4931  72.306  7.9181  64.762  1.8401  84.556  4.6821 80.448  1.1437 4.108376       4.819794  
1 1 1 -5  22 6  o 86.684  1.6971 74.639  1.3862  76.878  5.6323  73.908  1.8388  87.425  3.2212 85.942  1.0698 1.483040       3.394190  
1 1 1 -5  22 7  o 93.246  2.0135 88.675  2.0580  84.016  6.7869  90.703  2.9536  91.317  3.7161 95.176  1.5517 -3.858498      4.027077  
1 1 1 -5  22 8  o 60.727  2.0481 36.939  1.5010  37.405  4.4390  36.700  2.2678  60.932  3.6425 60.521  1.8736 0.4115028      4.096119  
1 1 1 -5  22 9  o 71.203  2.3436 51.893  1.6247  49.149  6.1863  52.870  2.2033  69.740  4.4352 72.667  1.5160 -2.926666      4.687188  
1 1 1 -5  22 10 o 153.753 2.8650 239.274 4.8017  237.203 16.155  240.150 6.8326  152.760 5.2877 154.746 2.2077 -1.985535      5.730026  
1 1 1 -5  22 11 o 24.318  1.4538 6.0429  0.4641  5.4025  1.1464  6.4785  0.7798  23.201  2.4707 25.435  1.5329 -2.234177      2.907594  
1 1 1 -5  22 12 o 39.341  1.2943 15.746  0.6557  14.578  1.6993  16.479  1.0677  38.113  2.2293 40.569  1.3159 -2.456638      2.588646  
1 1 1 -5  22 13 o 25.725  1.6819 6.6996  0.5425  6.4589  1.4898  6.8374  0.8531  25.328  2.9409 26.121  1.6330 -0.7927475     3.363899  
1 1 1 -5  22 14 o 60.669  1.7142 37.014  1.4658  37.833  3.0982  36.279  2.7820  61.287  2.5276 60.050  2.3164 1.237747       3.428454  
1 1 1 -5  22 15 o 42.953  1.4846 18.575  0.9014  18.020  1.8109  19.126  1.7946  42.307  2.1402 43.598  2.0582 -1.290367      2.969226  
1 1 1 -5  22 16 o 43.048  1.9202 18.961  1.1567  16.168  2.3437  21.682  2.2841  39.837  2.9416 46.259  2.4688 -6.422318      3.840319  
1 1 1 -5  22 17 o 42.953  2.2083 19.302  1.2232  17.872  3.1421  20.214  2.0029  41.311  3.8030 44.594  2.2457 -3.283340      4.416552  
1 1 1 -5  22 18 o 23.466  2.0429 5.6912  0.5533  5.8059  1.7298  5.6373  0.8136  23.353  3.7036 23.578  1.7253 -0.2249165     4.085717  
1 1 1 -5  22 19 o 38.374  2.4397 15.928  1.2731  15.389  2.9706  16.332  2.2280  37.350  3.9767 39.399  2.8275 -2.048805      4.879430  
1 1 1 -5  22 20 o 17.853  1.7186 3.6018  0.3721  2.4876  0.8853  4.4096  0.6418  14.927  3.0707 20.778  1.5444 -5.850065      3.437188  
1 1 1 -5  22 21 o 10.376  1.8972 1.2028  0.2715  1.3004  0.6706  1.1364  0.4561  10.614  3.0164 10.137  2.3018 0.4775991      3.794307  
1 1 1 -5  22 22 o 8.5617  1.7836 0.7507  0.1994  1.3708  0.6461  0.4739  0.2884  10.568  2.9473 6.5557  2.0097 4.012178       3.567292  
1 1 1 -5  22 23 o 12.597  2.0230 2.1298  0.3530  1.6227  0.8659  2.4788  0.5961  10.407  3.5082 14.787  2.0155 -4.379251      4.045986  
1 1 1 -5  23 1  o 156.248 3.1930 246.227 7.0467  240.137 13.610  252.765 14.612  154.279 4.4109 158.217 4.6178 -3.937851      6.385934  
1 1 1 -5  23 2  o 67.068  1.6957 45.287  1.5242  44.132  3.7233  46.088  2.5806  66.307  2.8076 67.829  1.9023 -1.522514      3.391375  
1 1 1 -5  23 3  f 75.272  1.5959 56.292  1.5565  54.682  2.4883  58.981  4.1568  73.892  1.6837 76.652  2.7115 -2.759727      3.191707  
1 1 1 -5  23 4  o 98.769  3.2967 98.572  4.5979  92.156  8.8278  105.546 9.5957  95.430  4.6253 102.108 4.6988 -6.678375      6.593316  
1 1 1 -5  23 5  o 128.231 2.2796 167.796 3.3796  158.675 10.379  172.201 5.0116  125.370 4.1392 131.092 1.9115 -5.722092      4.559262  
1 1 1 -5  23 6  o 49.183  1.2466 24.832  0.7266  22.463  2.1265  26.062  1.1038  47.330  2.2464 51.035  1.0814 -3.704746      2.493154  
1 1 1 -5  23 7  o 21.967  1.5992 4.9049  0.4378  4.6116  1.2040  5.0725  0.6880  21.427  2.8095 22.507  1.5284 -1.080322      3.198331  
1 1 1 -5  23 8  o 113.037 1.8946 130.530 1.9648  123.918 8.0244  132.674 2.6020  110.929 3.6169 115.145 1.1299 -4.215843      3.789265  
1 1 1 -5  23 9  o 121.268 2.4727 147.835 3.1664  148.667 11.144  147.505 4.4232  121.200 4.5973 121.337 1.8227 -0.1363831     4.945460  
1 1 1 -5  23 10 o 19.419  1.4804 4.0274  0.3660  2.7375  0.8558  4.9913  0.6395  16.512  2.5915 22.327  1.4321 -5.815571      2.960885  
1 1 1 -5  23 11 o 38.125  1.3730 14.484  0.7074  15.083  1.7338  14.071  1.1949  38.771  2.2359 37.479  1.5941 1.292217       2.745990  
1 1 1 -5  23 12 o 48.638  1.5606 23.578  0.9746  24.428  2.6347  23.080  1.5469  49.284  2.6730 47.992  1.6116 1.292892       3.121223  
1 1 1 -5  23 13 o 49.274  1.6573 24.480  1.0997  23.957  2.6614  24.848  1.8740  48.780  2.7279 49.767  1.8828 -0.9872398     3.314590  
1 1 1 -5  23 14 o 91.209  2.2780 84.690  2.8751  81.492  6.4400  87.268  5.1939  89.491  3.5982 92.927  2.7946 -3.435928      4.555937  
1 1 1 -5  23 15 o 52.572  1.8858 27.995  1.3939  28.510  2.9884  27.545  2.6125  52.982  2.8202 52.162  2.5042 0.8196106      3.771574  
1 1 1 -5  23 16 o 58.190  2.4301 34.407  1.9735  29.060  3.5066  41.291  4.5137  53.161  3.2981 63.219  3.5699 -10.05784      4.860241  
1 1 1 -5  23 17 o 40.006  1.9000 16.494  1.0334  15.850  2.4242  16.973  1.8012  39.160  3.0953 40.852  2.2045 -1.692490      3.800094  
1 1 1 -5  23 18 o 8.2100  1.6716 0.6887  0.1860  0.4433  0.6395  0.7894  0.2623  7.7155  2.9551 8.7046  1.5636 -0.9890947     3.343258  
1 1 1 -5  23 19 o 14.551  1.6264 2.1845  0.2925  2.4028  0.8107  2.0614  0.4576  14.874  2.8275 14.227  1.6081 0.6465645      3.252788  
1 1 1 -5  23 20 o 19.663  1.5406 4.1107  0.3991  3.7782  0.9802  4.3390  0.6731  18.782  2.6095 20.545  1.6382 -1.762699      3.081118  
1 1 1 -5  23 21 o 24.575  2.5012 7.2519  0.7952  6.9935  1.9032  7.4373  1.3659  23.249  4.2511 25.900  2.6368 -2.651138      5.002460  
1 1 1 -5  23 22 o 6.7712  1.6732 0.4459  0.1533  0.5799  0.6303  0.4029  0.2026  7.4950  2.9195 6.0475  1.6356 1.447503       3.346428  
1 1 1 -5  23 23 o 9.1644  1.8546 1.0927  0.2375  1.1406  0.7118  1.0687  0.3565  8.7898  3.1637 9.5391  1.9362 -0.7492895     3.709159  
1 1 1 -5  24 1  o 133.066 2.4215 177.966 4.5381  173.262 8.5582  183.276 9.6610  131.238 3.2606 134.895 3.5810 -3.656937      4.842996  
1 1 1 -5  24 2  o 65.372  2.1234 42.689  1.8693  41.516  3.1415  44.414  4.6157  64.325  2.4419 66.419  3.4746 -2.093994      4.246884  
1 1 1 -5  24 3  o 50.750  2.6969 25.980  1.8793  26.093  3.3038  25.832  4.3586  50.933  3.2432 50.566  4.3098 0.3671989      5.393768  
1 1 1 -5  24 4  o 42.987  2.1444 18.525  1.3007  19.954  2.7454  17.239  2.4716  44.555  3.0810 41.419  2.9837 3.135498       4.288901  
1 1 1 -5  24 5  o 138.178 7.0581 209.986 5.1755  188.420 36.416  213.559 6.0328  130.393 13.964 145.964 2.0666 -15.57104      14.11622  
1 1 1 -5  24 6  f 52.530  1.6226 28.289  1.0811  25.364  2.8421  30.085  1.7449  50.250  2.8279 54.811  1.5917 -4.561386      3.245140  
1 1 1 -5  24 7  o 63.300  1.8583 40.906  1.5466  37.006  3.8247  43.554  2.5966  60.672  3.1519 65.927  1.9693 -5.254940      3.716581  
1 1 1 -5  24 8  o 72.944  1.5966 53.947  1.3861  51.615  4.1074  55.135  2.0922  71.676  2.8652 74.211  1.4096 -2.534683      3.193223  
1 1 1 -5  24 9  o 63.614  3.0055 40.452  2.2823  42.351  6.9189  39.517  3.4058  64.508  5.3628 62.720  2.7151 1.788563       6.010926  
1 1 1 -5  24 10 o 12.516  1.1047 1.5982  0.1903  1.2879  0.4017  1.8775  0.3615  11.337  1.7717 13.695  1.3199 -2.357416      2.209313  
1 1 1 -5  24 11 o 16.703  1.1022 2.9013  0.2448  2.1918  0.5497  3.4708  0.4412  14.785  1.8589 18.620  1.1849 -3.835033      2.204383  
1 1 1 -5  24 12 o 51.069  2.0743 25.943  1.2266  27.145  3.8825  25.389  1.7931  51.814  3.7466 50.324  1.7815 1.489983       4.148595  
1 1 1 -5  24 13 o 26.144  1.4942 6.4601  0.4595  8.1259  1.5035  5.7268  0.6618  28.385  2.6484 23.903  1.3844 4.482302       2.988364  
1 1 1 -5  24 14 o 82.556  1.7691 68.809  1.9641  68.827  4.7998  68.798  3.3245  82.424  2.9116 82.687  2.0103 -0.2625198     3.538228  
1 1 1 -5  24 15 o 11.125  1.0439 1.2517  0.1626  1.1111  0.3365  1.3831  0.3147  10.512  1.6005 11.737  1.3404 -1.225832      2.087706  
1 1 1 -5  24 16 o 36.728  1.6806 13.783  0.8582  13.267  1.8921  14.210  1.5705  36.025  2.6261 37.431  2.0979 -1.406269      3.361177  
1 1 1 -5  24 17 o 8.1840  1.4990 0.5908  0.1599  1.2871  0.5093  0.2721  0.2330  10.998  2.3824 5.3698  1.8199 5.628568       2.997942  
1 1 1 -5  24 18 o 9.3864  1.7407 0.8608  0.2071  1.3272  0.6386  0.6369  0.3065  11.034  2.8679 7.7391  1.9736 3.294621       3.481333  
1 1 1 -5  24 19 o 23.585  1.9613 5.9977  0.5584  5.6461  1.5866  6.1886  0.8618  22.611  3.5085 24.559  1.7545 -1.947340      3.922693  
1 1 1 -5  24 20 o 24.103  2.5110 6.7884  0.7944  5.5936  1.7410  7.7911  1.4610  21.396  4.2187 26.811  2.7246 -5.415070      5.022017  
1 1 1 -5  24 21 o 14.245  1.8254 2.2852  0.3467  2.5378  0.8339  2.1055  0.5934  14.577  2.9634 13.914  2.1323 0.6635952      3.650851  
1 1 1 -5  24 22 o 8.9941  1.7955 0.9088  0.1946  1.2545  0.7147  0.7795  0.2673  9.6113  3.1871 8.3769  1.6545 1.234386       3.590966  
1 1 1 -5  25 1  o 33.823  2.5294 11.582  1.1595  11.144  2.7480  11.901  2.0059  33.228  4.1351 34.418  2.9140 -1.190521      5.058704  
1 1 1 -5  25 2  o 116.582 2.4859 127.923 2.2999  121.915 2.8573  152.712 11.790  110.364 1.2945 122.800 4.8004 -12.43568      4.971847  
1 1 1 -5  25 3  o 91.282  2.0219 83.828  2.6033  80.227  5.3375  87.256  5.0821  89.347  2.9870 93.218  2.7259 -3.870789      4.043856  
1 1 1 -5  25 4  o 83.450  2.1332 69.891  2.5126  67.130  4.8008  72.922  5.2714  81.734  2.9368 85.165  3.0948 -3.430641      4.266497  
1 1 1 -5  25 5  o 71.876  2.5498 50.767  1.8980  49.213  2.6045  54.940  6.9970  70.086  1.8581 73.667  4.7491 -3.581444      5.099600  
1 1 1 -5  25 6  o 97.741  1.7464 98.551  1.0198  91.994  6.5786  99.753  1.2069  95.614  3.4402 99.867  0.6042 -4.252556      3.492823  
1 1 1 -5  25 7  f 118.481 3.5515 141.976 3.1939  143.192 16.297  141.680 3.9724  118.031 6.9038 118.932 1.6700 -0.9019394     7.102930  
1 1 1 -5  25 8  o 55.980  1.7223 31.437  1.2643  31.525  3.2571  31.381  2.0664  56.001  2.9081 55.960  1.8464 0.4123688E-01  3.444677  
1 1 1 -5  25 9  o 34.614  1.6181 12.077  0.7037  11.818  1.9362  12.225  1.1055  34.292  2.8231 34.937  1.5821 -0.6455460     3.236207  
1 1 1 -5  25 10 o 61.281  1.8418 37.541  1.4037  38.450  3.9820  37.047  2.1680  61.768  3.2234 60.793  1.7831 0.9743118      3.683686  
1 1 1 -5  25 11 o 83.030  2.4647 70.351  2.7128  65.843  6.6761  73.436  4.5697  80.605  4.1413 85.456  2.6737 -4.851547      4.929377  
1 1 1 -5  25 12 o 57.540  1.5430 33.294  1.2539  32.750  2.5701  33.813  2.4483  57.071  2.2516 58.009  2.1103 -0.9375191     3.085975  
1 1 1 -5  25 13 o 56.538  1.8617 32.373  1.4323  31.643  3.3797  32.910  2.4856  55.897  3.0232 57.179  2.1735 -1.282154      3.723423  
1 1 1 -5  25 14 o 31.532  1.3707 10.061  0.6070  9.2676  1.2596  10.799  1.1715  30.309  2.0780 32.755  1.7882 -2.446053      2.741455  
1 1 1 -5  25 15 o 50.505  1.9407 26.025  1.3862  25.885  2.7707  26.166  2.7740  50.367  2.7505 50.644  2.7388 -0.2766571     3.881494  
1 1 1 -5  25 16 o 23.809  1.5984 6.0305  0.4628  4.9102  1.2502  6.6889  0.7348  21.847  2.8613 25.771  1.4256 -3.923857      3.196793  
1 1 1 -5  25 17 o 38.222  2.1136 15.338  1.0935  14.359  2.5610  16.067  1.9082  36.886  3.4715 39.558  2.4119 -2.672661      4.227137  
1 1 1 -5  25 18 o 4.7876  1.3883 0.0802  0.1411  -0.0960 0.4177  0.1702  0.2131  4.9419  2.1774 4.6332  1.7229 0.3087234      2.776581  
1 1 1 -5  25 19 o 12.837  1.2701 1.7001  0.2249  1.6923  0.5138  1.7061  0.4001  12.761  2.0131 12.913  1.5492 -0.1518507     2.540192  
1 1 1 -5  25 20 o 14.829  1.3557 2.3026  0.2761  2.4305  0.6499  2.2081  0.4799  15.085  2.1543 14.573  1.6465 0.5119686      2.711435  
1 1 1 -5  25 21 o 13.600  2.0272 2.2928  0.3697  1.8042  0.8798  2.6469  0.6376  11.651  3.4978 15.550  2.0503 -3.898451      4.054417  
1 1 1 -5  25 22 o 5.5420  1.3543 0.3269  0.1251  0.3298  0.3159  0.3251  0.2071  5.6660  2.0996 5.4180  1.7111 0.2479992      2.708527  
1 1 1 -5  26 1  o 98.248  1.3852 94.861  1.5625  91.709  2.2625  101.897 5.0499  95.727  1.1817 100.768 2.5057 -5.040634      2.770367  
1 1 1 -5  26 2  o 112.553 2.0424 125.109 3.0155  137.069 7.9793  117.842 4.8475  116.701 3.4187 108.406 2.2358 8.294952       4.084898  
1 1 1 -5  26 3  o 98.435  2.0397 98.380  2.7853  86.550  5.9689  108.729 5.2223  92.773  3.2170 104.096 2.5084 -11.32360      4.079314  
1 1 1 -5  26 4  o 121.134 3.8378 151.095 5.3966  143.072 16.442  155.015 8.0333  118.107 6.9605 124.161 3.2350 -6.053894      7.675556  
1 1 1 -5  26 5  o 99.889  1.6386 99.606  2.0804  98.316  3.2767  101.850 5.6985  99.080  1.6536 100.698 2.8295 -1.618843      3.277223  
1 1 1 -5  26 6  o 85.228  1.6065 70.712  0.7748  75.953  5.5039  69.853  0.9017  86.886  3.1673 83.571  0.5395 3.314903       3.212916  
1 1 1 -5  26 7  o 25.915  1.5946 6.6074  0.5062  7.1643  1.4966  6.3228  0.7650  26.703  2.8023 25.127  1.5223 1.575100       3.189111  
1 1 1 -5  26 8  o 58.665  1.8188 33.663  1.2062  36.975  4.0045  32.235  1.7262  60.596  3.3043 56.734  1.5213 3.861988       3.637675  
1 1 1 -5  26 9  o 27.131  1.5256 7.5847  0.5450  6.4357  1.3118  8.4015  0.9325  25.305  2.5919 28.957  1.6101 -3.652033      3.051294  
1 1 1 -5  26 10 o 74.588  2.4364 57.575  1.9162  52.865  6.5557  59.520  2.7076  72.121  4.5450 77.055  1.7569 -4.934097      4.872716  
1 1 1 -5  26 11 o 57.485  1.6099 33.377  1.1961  32.537  3.1332  33.896  1.9346  56.829  2.7567 58.141  1.6637 -1.311771      3.219830  
1 1 1 -5  26 12 o 57.137  1.8205 33.187  1.4511  29.860  3.0746  36.161  2.7479  54.352  2.8284 59.922  2.2929 -5.569931      3.641096  
1 1 1 -5  26 13 o 21.327  1.3424 4.5838  0.4039  4.1796  0.8014  4.9946  0.8143  20.372  1.9670 22.281  1.8274 -1.908636      2.684810  
1 1 1 -5  26 14 o 62.302  2.5414 39.876  2.2169  41.198  4.8703  38.771  4.0691  63.110  3.8586 61.494  3.3085 1.615887       5.082810  
1 1 1 -5  26 15 o 44.936  1.9903 20.660  1.2479  20.039  2.2613  21.425  2.7843  44.287  2.5531 45.585  3.0540 -1.298016      3.980602  
1 1 1 -5  26 16 o 26.908  1.5646 7.3491  0.5698  7.7437  1.3935  7.0762  0.9639  27.418  2.5413 26.397  1.8259 1.021336       3.129176  
1 1 1 -5  26 17 f 36.057  1.8512 13.659  0.9132  12.786  2.0832  14.340  1.6259  34.795  2.9936 37.318  2.1784 -2.523438      3.702300  
1 1 1 -5  26 18 o 43.267  3.1980 21.819  1.8157  21.818  4.5460  21.820  3.0233  41.889  5.4262 44.644  3.3859 -2.755009      6.395982  
1 1 1 -5  26 19 o 9.9288  1.5011 1.0436  0.1965  1.1093  0.5038  1.0016  0.3221  9.9954  2.5193 9.8621  1.6330 0.1333227      3.002291  
1 1 1 -5  26 20 o 17.894  2.0306 3.7083  0.4979  3.3526  1.0162  4.0500  0.9763  16.741  3.1506 19.047  2.5627 -2.305508      4.061274  
1 1 1 -5  26 21 o 15.820  2.1274 3.0494  0.4212  3.4049  1.1453  2.8426  0.6662  15.660  3.7094 15.981  2.0843 -0.3216534     4.254843  
1 1 1 -5  27 1  o 66.757  1.8667 44.815  1.7577  41.546  3.5418  48.035  3.4896  64.325  2.7530 69.189  2.5218 -4.863503      3.733425  
1 1 1 -5  27 2  f 109.228 1.8387 121.363 2.3247  124.301 3.4464  115.272 7.1421  111.417 1.5466 107.038 3.3362 4.379204       3.677313  
1 1 1 -5  27 3  o 131.669 2.0149 174.493 3.6369  176.423 6.3855  171.940 8.4494  132.604 2.4077 130.734 3.2315 1.869278       4.029860  
1 1 1 -5  27 4  f 51.365  2.3861 26.664  1.7232  30.022  3.4531  23.319  3.4398  54.626  3.1607 48.103  3.5755 6.523357       4.772199  
1 1 1 -5  27 5  o 101.896 2.9401 104.210 4.1705  112.099 9.4879  98.022  7.4416  105.218 4.5087 98.573  3.7747 6.644859       5.880148  
1 1 1 -5  27 6  f 139.186 3.7566 194.801 7.3189  166.617 13.184  229.968 16.451  128.067 5.1474 150.304 5.4727 -22.23688      7.513109  
1 1 1 -5  27 7  o 62.330  2.6868 39.522  2.2013  37.848  5.5521  40.622  3.6474  61.099  4.5435 63.560  2.8692 -2.460896      5.373621  
1 1 1 -5  27 8  o 35.631  1.6682 12.761  0.7415  12.704  2.0746  12.794  1.1538  35.528  2.9197 35.733  1.6145 -0.2048645     3.336366  
1 1 1 -5  27 9  o 36.127  1.5485 13.118  0.7145  13.035  1.9230  13.167  1.1368  36.002  2.6708 36.251  1.5680 -0.2490807     3.097022  
1 1 1 -5  27 10 o 84.414  2.0120 72.638  2.2005  68.238  5.6638  75.434  3.5986  82.151  3.4472 86.678  2.0758 -4.527512      4.023963  
1 1 1 -5  27 11 o 63.949  2.1288 41.401  1.8867  41.154  4.2553  41.597  3.3895  63.691  3.3406 64.206  2.6395 -0.5147018     4.257554  
1 1 1 -5  27 12 o 11.493  1.7546 1.3444  0.2501  1.3988  0.7273  1.3158  0.3811  11.540  3.0892 11.446  1.6646 0.9435177E-01  3.509201  
1 1 1 -5  27 13 o 32.799  1.5174 10.866  0.7023  9.8172  1.3731  11.964  1.4377  31.170  2.2025 34.428  2.0879 -3.257946      3.034886  
1 1 1 -5  27 14 o 30.734  1.4483 9.5168  0.6014  9.8403  1.4697  9.2928  1.0179  31.111  2.3621 30.357  1.6766 0.7540150      2.896634  
1 1 1 -5  27 15 o 18.807  1.3861 3.5987  0.3644  2.8560  0.7023  4.3994  0.7572  16.765  2.0946 20.849  1.8159 -4.083845      2.772177  
1 1 1 -5  27 16 o 8.3867  1.8669 0.6466  0.1887  0.6778  0.8121  0.6372  0.2458  8.9841  3.3590 7.7892  1.6303 1.194826       3.733730  
1 1 1 -5  27 17 o 11.612  1.7058 1.3422  0.2105  1.6534  0.7740  1.2261  0.2891  12.217  3.1489 11.007  1.3130 1.209477       3.411687  
1 1 1 -5  27 18 o 8.6997  1.3490 0.8183  0.1590  0.6608  0.3815  0.9308  0.2726  7.8444  2.2901 9.5549  1.4264 -1.710481      2.697963  
1 1 1 -5  27 19 o 31.329  3.0150 12.212  1.2571  12.742  3.0873  11.847  2.1205  30.626  5.0404 32.033  3.3098 -1.406796      6.029970  
1 1 1 -5  27 20 o 17.003  2.6013 3.7194  0.5519  3.9884  1.5706  3.5736  0.8510  16.155  4.6243 17.851  2.3836 -1.696201      5.202525  
1 1 1 -5  27 21 o 10.510  1.7835 1.4062  0.2488  1.1327  0.7230  1.5497  0.3794  9.0496  3.1954 11.970  1.5850 -2.920433      3.566919  
1 1 1 -5  28 1  o 49.728  2.2162 24.241  1.1773  23.387  1.6375  26.425  4.1891  48.317  1.6946 51.140  4.0957 -2.822906      4.432406  
1 1 1 -5  28 2  f 129.077 3.8749 169.852 7.0100  171.770 13.075  167.635 15.111  130.050 5.0271 128.105 5.8981 1.945190       7.749765  
1 1 1 -5  28 3  o 44.823  2.3504 20.216  1.4889  20.718  3.0610  19.741  2.8990  45.360  3.3741 44.287  3.2730 1.072929       4.700773  
1 1 1 -5  28 4  f 55.755  2.9706 31.157  2.2720  29.644  3.9222  33.241  5.3998  54.234  3.6160 57.275  4.7140 -3.040459      5.941117  
1 1 1 -5  28 5  o 25.963  2.0366 6.7299  0.7426  7.5358  1.6330  6.0578  1.3621  27.374  2.9828 24.552  2.7738 2.821445       4.073218  
1 1 1 -5  28 6  f 24.481  2.0089 6.0307  0.6947  6.1379  1.3602  5.9188  1.4198  24.708  2.7525 24.254  2.9269 0.4536304      4.017879  
1 1 1 -5  28 7  o 42.375  1.2842 17.463  0.6805  19.939  1.9796  16.167  1.0369  44.567  2.2209 40.182  1.2903 4.385601       2.568487  
1 1 1 -5  28 8  f 51.698  1.5929 27.348  1.0013  25.190  2.8388  28.524  1.5470  50.032  2.8370 53.364  1.4495 -3.331474      3.185827  
1 1 1 -5  28 9  o 46.890  1.8985 22.472  1.0659  21.109  3.1091  23.184  1.6219  45.696  3.4020 48.085  1.6865 -2.389118      3.797043  
1 1 1 -5  28 10 o 17.621  1.4123 0.0000  0.0000  ?       ?       3.1129  0.4977  ?       ?      17.621  1.4123 ?              ?         
1 1 1 -5  28 11 o 53.475  1.9151 29.163  1.3914  27.265  3.2426  30.590  2.4373  51.841  3.1274 55.108  2.2114 -3.267090      3.830290  
1 1 1 -5  28 12 o 33.746  1.8601 11.709  0.8504  10.554  1.9667  12.590  1.4983  32.176  3.0562 35.317  2.1213 -3.141277      3.720233  
1 1 1 -5  28 13 o 30.821  1.3164 9.4418  0.5461  10.406  1.3724  8.8046  0.9071  32.063  2.1402 29.580  1.5333 2.482887       2.632723  
1 1 1 -5  28 14 o 30.097  1.4094 9.1816  0.5992  9.2226  1.2342  9.1428  1.1646  30.152  2.0466 30.043  1.9383 0.1087685      2.818780  
1 1 1 -5  28 15 o 33.267  1.8458 11.430  0.8596  11.236  1.8582  11.596  1.5997  32.919  2.8224 33.615  2.3794 -0.6963348     3.691509  
1 1 1 -5  28 16 f 24.827  1.6466 6.3707  0.5692  6.4757  1.2711  6.2855  1.0308  24.928  2.5496 24.725  2.0844 0.2026100      3.293194  
1 1 1 -5  28 17 o 12.259  1.7028 1.2135  0.2018  2.8139  0.9307  0.7706  0.2576  15.956  3.0262 8.5625  1.5622 7.393227       3.405585  
1 1 1 -5  28 18 o 7.2354  1.4406 0.5485  0.1707  0.0896  0.4663  0.8136  0.2692  5.7019  2.4001 8.7689  1.5941 -3.067039      2.881261  
1 1 1 -5  28 19 o 14.553  1.2918 2.1458  0.2551  2.9552  0.6541  1.6283  0.4182  16.645  1.9647 12.461  1.6779 4.183500       2.583682  
1 1 1 -5  28 20 o 13.692  1.9189 2.3284  0.3442  1.7808  0.8183  2.7260  0.5941  11.557  3.3476 15.828  1.8769 -4.270555      3.837850  
1 1 1 -5  28 21 o 13.158  2.4977 2.4951  0.4147  3.5979  1.3283  1.9947  0.6029  13.741  4.3333 12.576  2.4853 1.165000       4.995474  
1 1 1 -5  29 1  o 116.049 2.7418 135.930 4.4525  135.788 8.2174  136.097 9.7182  116.074 3.5398 116.025 4.1880 0.4869843E-01  5.483544  
1 1 1 -5  29 2  o 93.584  2.4394 88.256  3.2157  88.148  6.7752  88.354  6.1209  93.493  3.6234 93.675  3.2671 -0.1827927     4.878797  
1 1 1 -5  29 3  o 64.982  2.8485 43.914  2.2259  46.653  3.4375  38.883  6.3149  68.155  2.5218 61.808  5.1085 6.346878       5.697048  
1 1 1 -5  29 4  f 85.294  2.9253 73.730  3.5095  75.024  6.6652  72.292  7.4124  86.151  3.8683 84.438  4.3893 1.713211       5.850622  
1 1 1 -5  29 5  o 66.047  2.2264 44.199  1.8054  43.124  5.1386  44.781  2.7834  65.286  3.9354 66.809  2.0831 -1.522537      4.452752  
1 1 1 -5  29 6  o 52.178  2.5397 27.420  1.8625  32.422  3.9668  22.994  3.5109  56.663  3.5004 47.693  3.6807 8.969753       5.079349  
1 1 1 -5  29 7  o 27.421  2.0857 7.5712  0.8081  8.0560  1.6401  7.1003  1.5929  28.290  2.8988 26.553  2.9995 1.737020       4.171314  
1 1 1 -5  29 8  o 20.780  1.5485 4.0794  0.3793  5.1320  1.2376  3.6143  0.5469  22.568  2.7419 18.991  1.4399 3.576805       3.096996  
1 1 1 -5  29 9  o 34.973  1.8192 12.718  0.8193  10.739  2.0498  14.036  1.3647  32.562  3.1475 37.384  1.8253 -4.821869      3.638425  
1 1 1 -5  29 10 o 33.211  1.9559 11.268  0.7983  10.769  2.2513  11.542  1.2369  32.531  3.4601 33.890  1.8249 -1.359066      3.911858  
1 1 1 -5  29 11 o 45.343  1.5163 20.761  0.9583  20.672  2.1210  20.834  1.7481  45.213  2.3455 45.473  1.9222 -0.2597771     3.032536  
1 1 1 -5  29 12 o 12.043  0.8583 1.4734  0.1433  1.1206  0.2834  1.8341  0.2898  10.563  1.3414 13.524  1.0713 -2.961331      1.716699  
1 1 1 -5  29 13 o 40.863  1.7783 17.053  1.0255  17.018  2.1283  17.086  1.9792  40.790  2.6088 40.935  2.4174 -0.1452179     3.556693  
1 1 1 -5  29 14 o 29.318  1.3987 8.7751  0.5729  8.3991  1.2380  9.0988  1.0662  28.684  2.1581 29.953  1.7798 -1.268940      2.797341  
1 1 1 -5  29 15 o 10.745  1.2700 1.2051  0.1859  0.9928  0.3750  1.4137  0.3685  9.6823  2.0042 11.808  1.5603 -2.126168      2.539924  
1 1 1 -5  29 16 f 41.844  3.6180 21.004  1.9577  19.354  4.8444  22.124  3.2855  38.803  6.2423 44.885  3.6598 -6.082657      7.236073  
1 1 1 -5  29 17 o 32.912  3.4477 13.083  1.2969  14.178  3.8454  12.525  1.9568  31.815  6.2666 34.009  2.8769 -2.193665      6.895367  
1 1 1 -5  29 18 o 8.9306  1.4459 0.7957  0.1750  1.5173  0.4794  0.3808  0.2757  11.795  2.1083 6.0662  1.9794 5.728863       2.891866  
1 1 1 -5  29 19 o 14.517  1.8325 2.5649  0.3309  1.8235  0.8065  3.0809  0.5612  11.966  3.2756 17.068  1.6442 -5.102124      3.665050  
1 1 1 -5  29 20 o 10.614  1.4804 1.3521  0.2137  0.8765  0.4522  1.7781  0.4051  8.3971  2.5048 12.830  1.5787 -4.433424      2.960780  
1 1 1 -5  30 1  o 62.639  2.2253 40.635  1.7913  44.315  2.9618  35.003  4.5328  66.445  2.2288 58.834  3.8522 7.610580       4.450509  
1 1 1 -5  30 2  o 103.264 2.7027 108.634 3.8482  114.610 6.9566  101.235 8.6120  106.622 3.2623 99.906  4.3101 6.715996       5.405490  
1 1 1 -5  30 3  o 35.314  2.3489 12.582  1.1678  14.428  2.4165  10.856  2.2598  37.832  3.1937 32.796  3.4452 5.035938       4.697815  
1 1 1 -5  30 4  o 120.861 2.1604 148.816 3.2487  153.021 5.0903  141.396 8.9799  123.492 2.0610 118.229 3.7976 5.262817       4.320851  
1 1 1 -5  30 5  o 25.334  2.3156 6.4895  0.8261  7.1782  1.6528  5.8013  1.6515  26.692  3.0959 23.975  3.4443 2.717272       4.631158  
1 1 1 -5  30 6  o 25.882  2.1554 6.7542  0.7885  7.0947  1.5941  6.4209  1.5602  26.531  3.0042 25.234  3.0915 1.296961       4.310749  
1 1 1 -5  30 7  o 107.511 3.6032 121.208 4.8232  127.404 7.6462  110.624 13.063  112.144 3.4091 102.877 6.3491 9.267372       7.206416  
1 1 1 -5  30 8  o 98.711  3.6566 101.351 5.0459  95.294  10.778  106.682 9.4874  95.605  5.6370 101.817 4.6591 -6.211800      7.313155  
1 1 1 -5  30 9  o 85.132  2.4397 76.707  1.4879  69.090  7.7933  78.504  1.8390  81.734  4.7675 88.531  1.0386 -6.797256      4.879344  
1 1 1 -5  30 10 o 77.380  3.8878 67.648  2.4414  55.815  10.669  71.159  3.1658  70.708  7.5440 84.052  1.8833 -13.34328      7.775555  
1 1 1 -5  30 11 o 13.747  1.2440 1.9469  0.2188  1.7328  0.5648  2.0823  0.3571  13.090  2.1573 14.404  1.2395 -1.313174      2.488027  
1 1 1 -5  30 12 o 31.051  1.4028 9.7700  0.5931  9.7317  1.4055  9.7980  1.0262  30.937  2.2716 31.164  1.6465 -0.2277489     2.805549  
1 1 1 -5  30 13 o 37.954  1.9567 15.045  1.0236  12.812  2.2002  16.988  1.9141  35.127  3.1317 40.780  2.3468 -5.652702      3.913479  
1 1 1 -5  30 14 o 22.950  1.3274 5.3561  0.4302  4.9414  0.8452  5.7860  0.8763  22.037  1.9176 23.863  1.8361 -1.826115      2.654874  
1 1 1 -5  30 15 f 21.853  1.3879 4.9130  0.4158  4.7998  0.9604  4.9995  0.7333  21.550  2.2284 22.156  1.6549 -0.6054955     2.775712  
1 1 1 -5  30 16 o 10.843  1.5751 1.2347  0.2254  1.3392  0.5701  1.1663  0.3728  11.031  2.6196 10.654  1.7496 0.3769979      3.150151  
1 1 1 -5  30 17 o 12.068  1.8311 1.6430  0.2822  1.3697  0.7598  1.8044  0.4488  10.919  3.2450 13.218  1.6978 -2.299325      3.662294  
1 1 1 -5  30 18 o 9.1552  1.8722 0.8726  0.2031  1.2103  0.7818  0.7541  0.2744  9.9776  3.3334 8.3328  1.7054 1.644793       3.744340  
1 1 1 -5  30 19 o 11.298  1.5644 1.3932  0.2219  1.7357  0.6247  1.2045  0.3440  11.966  2.6776 10.629  1.6184 1.336748       3.128732  
1 1 1 -5  30 20 o 4.9142  1.3647 0.1427  0.1143  0.5547  0.3980  -0.0233 0.1603  6.7656  2.3726 3.0627  1.3492 3.702943       2.729434  
1 1 1 -5  31 1  o 23.340  2.1895 5.4491  0.7181  4.7879  1.3211  6.2362  1.5730  21.803  3.0296 24.876  3.1618 -3.072245      4.378989  
1 1 1 -5  31 2  o 111.612 2.7706 126.534 4.3345  119.321 9.1774  132.991 8.2139  108.476 4.2302 114.747 3.5791 -6.271011      5.541178  
1 1 1 -5  31 3  o 33.609  3.1736 11.367  1.4906  10.183  2.6713  12.861  3.3725  31.682  4.2157 35.537  4.7450 -3.855175      6.347263  
1 1 1 -5  31 4  o 62.693  2.2649 39.657  2.0064  40.538  4.1330  38.825  3.8995  63.359  3.2616 62.027  3.1434 1.331745       4.529781  
1 1 1 -5  31 5  o 42.958  3.7433 19.202  2.2382  16.544  4.6730  21.646  4.2957  39.936  5.8506 45.981  4.6712 -6.045231      7.486678  
1 1 1 -5  31 6  o 77.297  3.1660 60.914  3.3788  58.516  5.9358  64.082  7.8433  75.765  3.9173 78.829  4.9749 -3.063553      6.332050  
1 1 1 -5  31 7  o 15.387  1.7440 2.4932  0.3561  3.3313  0.7149  1.6612  0.7097  18.203  1.9636 12.570  2.8827 5.632922       3.487966  
1 1 1 -5  31 8  o 37.739  3.2549 14.738  1.7366  14.824  3.5278  14.655  3.4204  37.831  4.6626 37.646  4.5428 0.1843643      6.509798  
1 1 1 -5  31 9  o 83.990  2.6156 75.085  1.1782  68.908  8.3576  76.098  1.3716  80.802  5.1717 87.178  0.7867 -6.376663      5.231143  
1 1 1 -5  31 10 o 48.260  2.2875 23.354  1.4503  26.369  3.8501  21.533  2.3267  50.471  3.8142 46.049  2.5263 4.421642       4.574984  
1 1 1 -5  31 11 o 5.8547  1.1704 0.3512  0.0976  0.2676  0.2738  0.3976  0.1517  5.5330  1.9650 6.1764  1.2720 -0.6433277     2.340742  
1 1 1 -5  31 12 o 38.220  2.0677 15.208  1.0892  13.816  2.4092  16.357  1.9880  36.447  3.3052 39.994  2.4853 -3.547100      4.135334  
1 1 1 -5  31 13 o 27.839  1.4277 7.9347  0.5547  7.3839  1.1899  8.4156  1.0390  26.878  2.2135 28.799  1.8038 -1.921062      2.855430  
1 1 1 -5  31 14 o 30.248  1.7391 9.5521  0.7367  8.8774  1.5530  10.161  1.4015  29.126  2.6660 31.369  2.2338 -2.242790      3.478184  
1 1 1 -5  31 15 o 20.787  1.2401 4.4265  0.3631  4.5081  0.7688  4.3535  0.6882  20.943  1.8354 20.630  1.6681 0.3138752      2.480140  
1 1 1 -5  31 16 o 11.172  1.6769 1.3110  0.1867  1.4195  0.7374  1.2742  0.2501  11.132  3.1630 11.212  1.1152 -0.8014393E-01 3.353879  
1 1 1 -5  31 17 o 9.5293  1.6214 0.9755  0.1954  1.0520  0.5864  0.9372  0.2931  9.5488  2.8533 9.5098  1.5411 0.3895569E-01  3.242883  
1 1 1 -5  31 18 o 9.0959  1.7190 0.9503  0.2100  0.9833  0.5968  0.9324  0.3241  9.0047  2.9112 9.1870  1.8287 -0.1823082     3.437941  
1 1 1 -5  31 19 o 6.1456  1.4792 0.3797  0.1237  0.5698  0.4587  0.3095  0.1694  6.9997  2.5378 5.2916  1.5202 1.708104       2.958313  
1 1 1 -5  32 1  o 42.480  2.6004 18.703  1.4764  20.605  2.5747  16.147  3.4609  45.191  2.8487 39.770  4.3511 5.420574       5.200721  
1 1 1 -5  32 2  o 74.759  1.5010 57.761  1.1979  60.007  1.7050  52.456  4.0273  77.411  1.1013 72.106  2.7926 5.304497       3.001933  
1 1 1 -5  32 3  o 43.566  2.5699 19.534  1.5426  21.598  2.8461  17.092  3.3680  46.208  3.0797 40.924  4.1149 5.284210       5.139739  
1 1 1 -5  32 4  o 24.835  2.0721 6.2412  0.7260  6.3454  1.4042  6.1296  1.5030  25.062  2.8014 24.609  3.0538 0.4534607      4.144120  
1 1 1 -5  32 5  o 42.973  3.0684 18.734  1.8458  22.509  4.1384  15.695  3.3318  46.815  4.4199 39.130  4.2574 7.684975       6.136823  
1 1 1 -5  32 6  o 22.854  2.1068 5.3045  0.6770  6.0850  1.3805  4.5533  1.3285  24.523  2.8147 21.184  3.1356 3.339575       4.213643  
1 1 1 -5  32 7  o 44.877  4.0933 21.778  2.4695  23.838  4.3578  19.084  5.6990  47.885  4.5503 41.869  6.8056 6.015797       8.186679  
1 1 1 -5  32 8  o 40.119  3.4947 17.468  1.8626  20.633  3.3559  13.521  4.1858  44.758  3.7489 35.479  5.8990 9.279781       6.989465  
1 1 1 -5  32 9  o 58.585  3.5334 36.578  2.7999  35.807  6.6575  37.138  4.8322  57.451  5.7941 59.719  4.0458 -2.267509      7.066808  
1 1 1 -5  32 10 o 50.033  2.0253 26.098  1.1920  24.480  3.5436  26.918  1.7963  48.436  3.6580 51.630  1.7396 -3.193733      4.050596  
1 1 1 -5  32 11 o 27.108  1.3883 7.4013  0.5278  8.1575  1.1685  6.7783  0.9625  28.344  2.0614 25.873  1.8601 2.470337       2.776532  
1 1 1 -5  32 12 o 19.500  1.2508 3.8249  0.3422  4.3601  0.7582  3.3847  0.6237  20.724  1.8292 18.277  1.7063 2.446878       2.501504  
1 1 1 -5  32 13 o 33.905  1.7157 11.946  0.8189  11.400  1.6988  12.455  1.5811  33.082  2.5676 34.728  2.2765 -1.646069      3.431440  
1 1 1 -5  32 14 o 28.007  1.7102 8.1480  0.6702  8.7653  1.4916  7.6442  1.2171  28.881  2.5823 27.133  2.2429 1.748476       3.420358  
1 1 1 -5  32 15 o 22.679  1.7771 5.4914  0.5112  5.3445  1.3653  5.5794  0.8172  22.092  3.0901 23.266  1.7562 -1.174122      3.554274  
1 1 1 -5  32 16 o 22.017  2.0791 5.1831  0.5744  6.3375  1.6667  4.5760  0.8764  23.253  3.5839 20.782  2.1085 2.471191       4.158112  
1 1 1 -5  32 17 o 22.443  3.9604 8.4657  1.1076  10.095  3.9587  7.8326  1.5378  19.071  7.3394 25.815  2.9786 -6.744028      7.920767  
1 1 1 -5  32 18 o 6.1510  1.4340 0.3353  0.1092  0.7530  0.4367  0.1961  0.1456  7.9339  2.4812 4.3680  1.4386 3.565927       2.868083  
1 1 1 -5  32 19 o 10.258  1.9264 1.4256  0.2857  1.2858  0.5755  1.5633  0.5676  9.6366  2.8125 10.879  2.6331 -1.242320      3.852704  
1 1 1 -5  33 1  o 61.870  2.5405 39.328  2.1413  41.481  3.7797  36.514  4.9397  64.019  2.9520 59.722  4.1356 4.297539       5.081063  
1 1 1 -5  33 2  o 27.077  2.3207 7.3504  0.8764  8.4747  2.0061  6.4783  1.5561  28.868  3.4747 25.285  3.0772 3.582876       4.641353  
1 1 1 -5  33 3  o 79.357  2.0656 63.031  2.0678  61.132  3.2197  66.440  5.7797  77.947  2.0653 80.767  3.5780 -2.820053      4.131292  
1 1 1 -5  33 4  f 39.311  3.2461 15.887  1.7369  15.421  2.9761  16.541  4.1713  38.816  3.8335 39.806  5.2395 -0.9904213     6.492168  
1 1 1 -5  33 5  f 31.363  3.0279 10.101  1.3325  11.405  2.9482  9.0262  2.4316  33.153  4.4463 29.572  4.1113 3.581636       6.055763  
1 1 1 -5  33 6  o 17.569  2.2576 3.2187  0.5459  3.7503  1.1071  2.7015  1.0770  19.200  2.8830 15.938  3.4750 3.262340       4.515249  
1 1 1 -5  33 7  o 57.887  4.3201 37.008  3.4128  45.808  6.6596  27.759  6.9999  65.796  5.0608 49.979  7.0029 15.81751       8.640137  
1 1 1 -5  33 8  o 20.818  2.0792 4.3836  0.6039  5.0582  1.3798  3.8586  1.0740  22.196  3.1082 19.439  2.7624 2.756769       4.158309  
1 1 1 -5  33 9  o 26.126  2.5167 7.1122  0.9292  7.5434  1.8958  6.6978  1.8223  26.914  3.5221 25.339  3.5959 1.574713       5.033479  
1 1 1 -5  33 10 o 9.8421  1.6910 1.0244  0.2285  1.0276  0.3975  1.0202  0.5372  9.8759  2.0779 9.8084  2.6683 0.6755733E-01  3.381985  
1 1 1 -5  33 11 o 23.471  1.5959 5.4029  0.4903  6.7471  1.3467  4.6332  0.7711  25.575  2.6328 21.367  1.8045 4.207991       3.191836  
1 1 1 -5  33 12 o 30.353  1.6779 9.3882  0.7032  10.753  1.6678  8.3933  1.2157  32.131  2.5954 28.575  2.1272 3.555861       3.355763  
1 1 1 -5  33 13 o 11.617  1.0286 1.3548  0.1573  1.4428  0.4092  1.2998  0.2556  11.884  1.7216 11.349  1.1260 0.5356274      2.057112  
1 1 1 -5  33 14 o 20.786  1.2213 4.4280  0.3536  4.5719  0.7931  4.3123  0.6380  21.036  1.8851 20.536  1.5534 0.4997177      2.442664  
1 1 1 -5  33 15 o 4.3608  0.9736 0.1878  0.0685  0.2527  0.1430  0.1281  0.1315  4.9065  1.3923 3.8152  1.3612 1.091297       1.947143  
1 1 1 -5  33 16 o 18.717  1.3946 3.6654  0.3575  4.3095  0.8721  3.2181  0.6058  19.946  2.1862 17.488  1.7320 2.457975       2.789122  
1 1 1 -5  33 17 o 14.329  2.6204 2.4329  0.3917  3.9421  1.6829  1.9751  0.5104  15.174  4.8871 13.484  1.8928 1.690348       5.240826  
1 1 1 -5  33 18 o 8.5365  1.5998 0.6760  0.1269  1.4462  0.6430  0.4865  0.1581  10.356  2.9569 6.7168  1.2221 3.639387       3.199540  
1 1 1 -5  34 1  o 108.697 4.2139 125.812 6.3641  121.077 11.390  131.809 14.423  107.110 5.3170 110.284 6.5389 -3.173973      8.427758  
1 1 1 -5  34 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -5  34 3  o 56.848  3.2368 32.784  2.3732  29.950  3.7264  37.753  6.5355  54.069  3.4459 59.626  5.4804 -5.556786      6.473694  
1 1 1 -5  34 4  o 66.318  4.0449 46.611  3.7581  53.512  8.4027  41.028  6.7988  70.535  5.9565 62.102  5.4739 8.432957       8.089707  
1 1 1 -5  34 5  o 26.316  2.7383 7.2652  0.9814  8.9873  2.0528  5.6876  1.8805  29.576  3.4703 23.055  4.2366 6.520964       5.476506  
1 1 1 -5  34 6  o 42.180  3.6079 19.079  2.1357  20.921  4.1769  17.152  4.3703  44.478  4.6955 39.882  5.4790 4.595444       7.215749  
1 1 1 -5  34 7  o 42.700  4.6498 20.963  2.6692  22.358  4.9186  19.308  5.8366  45.247  5.4353 40.152  7.5458 5.095139       9.299513  
1 1 1 -5  34 8  o 40.317  5.6527 19.773  3.0224  17.137  5.1726  23.479  7.2709  37.906  7.0857 42.728  8.8094 -4.821491      11.30546  
1 1 1 -5  34 9  o 17.579  1.9020 3.2623  0.4450  3.5236  0.8012  2.9357  1.0008  18.597  2.1541 16.562  3.1354 2.035164       3.804097  
1 1 1 -5  34 10 o 23.583  2.2466 5.6418  0.6667  5.1893  1.0241  6.4859  1.9104  22.519  2.2739 24.647  3.8755 -2.128019      4.493297  
1 1 1 -5  34 11 o 11.066  0.9217 1.1538  0.1233  1.5182  0.3923  0.9868  0.1798  12.224  1.6047 9.9085  0.9071 2.315608       1.843301  
1 1 1 -5  34 12 o 13.404  0.9640 1.7968  0.1767  1.9824  0.4274  1.6661  0.3012  13.963  1.5306 12.845  1.1724 1.118255       1.928003  
1 1 1 -5  34 13 o 19.627  1.4276 3.9510  0.3865  4.3564  0.9107  3.6521  0.6716  20.415  2.2304 18.840  1.7824 1.574883       2.855102  
1 1 1 -5  34 14 o 8.6225  1.1703 0.6706  0.1153  1.2360  0.4046  0.4451  0.1613  10.741  1.9559 6.5043  1.2856 4.236325       2.340544  
1 1 1 -5  34 15 o 17.040  1.3450 2.9939  0.3122  3.5964  0.7766  2.5888  0.5221  18.327  2.1188 15.753  1.6573 2.574652       2.689955  
1 1 1 -5  34 16 o 11.251  1.3679 1.2945  0.2010  2.0011  0.5511  0.8888  0.3164  13.537  2.0354 8.9645  1.8282 4.572837       2.735855  
1 1 1 -5  34 17 o 8.2967  1.5980 0.7230  0.1474  1.0530  0.6047  0.6166  0.1949  8.9353  2.9317 7.6581  1.2725 1.277289       3.195928  
1 1 1 -5  35 1  o 22.467  2.2687 5.1864  0.7156  6.0091  1.4556  4.3908  1.4075  24.258  3.0001 20.675  3.4040 3.583561       4.537400  
1 1 1 -5  35 2  o 37.846  2.4712 15.529  1.2026  23.040  2.4382  8.2179  2.3733  47.625  2.5598 28.067  4.2278 19.55712       4.942338  
1 1 1 -5  35 3  o 24.654  2.1519 6.2341  0.7255  6.3035  1.2695  6.1415  1.6929  24.900  2.5491 24.409  3.4677 0.4917049      4.303866  
1 1 1 -5  35 4  o 113.208 2.6794 133.357 4.2893  134.725 8.5450  131.978 8.6124  113.833 3.7533 112.584 3.8249 1.249443       5.358850  
1 1 1 -5  35 5  o 22.341  2.4902 5.1761  0.7845  5.4299  1.6615  4.9491  1.4861  22.830  3.6388 21.852  3.4005 0.9785385      4.980389  
1 1 1 -5  35 6  o 63.194  3.7137 43.472  3.2968  51.561  7.0787  36.421  6.1709  68.779  5.1460 57.609  5.3558 11.17003       7.427410  
1 1 1 -5  35 7  o 10.864  1.6916 1.2748  0.2580  1.6664  0.4721  0.8028  0.5690  12.831  1.8395 8.8972  2.8393 3.933762       3.383143  
1 1 1 -5  35 8  o 10.973  1.2347 1.2271  0.1597  1.1953  0.2418  1.2890  0.4702  10.902  1.1088 11.045  2.2065 -0.1427946     2.469415  
1 1 1 -5  35 9  o 8.6320  1.4662 0.7312  0.1615  0.5518  0.2464  1.0724  0.4688  7.2351  1.7246 10.029  2.3717 -2.793931      2.932467  
1 1 1 -5  35 10 o 10.393  1.4142 1.1618  0.1974  1.3925  0.3614  0.8841  0.4349  11.712  1.5427 9.0738  2.3707 2.637807       2.828449  
1 1 1 -5  35 11 o 26.876  3.3145 8.3187  1.1322  7.8583  1.8341  9.0613  2.9586  26.925  3.4059 26.828  5.6872 0.9719086E-01  6.629036  
1 1 1 -5  35 12 o 22.197  2.0011 4.6132  0.5530  8.6106  1.7709  2.7982  0.8041  28.109  3.1500 16.285  2.4687 11.82426       4.002172  
1 1 1 -5  35 13 o 9.8811  1.2423 0.9471  0.1592  0.6476  0.2473  1.4885  0.4471  7.7924  1.6386 11.970  1.8678 -4.177520      2.484673  
1 1 1 -5  35 14 o 4.2448  1.0038 0.1590  0.0626  0.2740  0.1913  0.1031  0.0930  5.1592  1.6463 3.3305  1.1489 1.828692       2.007526  
1 1 1 -5  35 15 o 10.758  1.2024 1.1441  0.1701  1.6933  0.4769  0.8397  0.2644  12.552  1.8996 8.9638  1.4746 3.587960       2.404793  
1 1 1 -5  35 16 o 15.940  2.4076 3.0723  0.4601  5.0700  1.4589  2.1522  0.6720  18.558  4.0430 13.322  2.6154 5.235846       4.815219  
1 1 1 -5  35 17 o 7.5220  1.5599 0.6079  0.1507  0.3827  0.2157  1.1299  0.4999  5.7777  1.7314 9.2662  2.5951 -3.488563      3.119709  
1 1 1 -5  36 1  o 26.037  2.4668 7.1418  0.8346  10.992  1.8814  4.0724  1.4999  32.716  2.8754 19.359  4.0092 13.35655       4.933690  
1 1 1 -5  36 2  o 6.2410  1.4685 0.4080  0.1805  0.4080  0.1805  ?       ?       6.2410  1.4685 ?       ?      ?              ?         
1 1 1 -5  36 3  o 77.469  3.9161 66.255  4.2904  66.605  8.5762  65.905  8.5853  77.699  5.5188 77.239  5.5576 0.4603043      7.832288  
1 1 1 -5  36 4  o 21.437  3.3757 5.1243  0.9783  5.0173  2.2667  5.2056  1.7211  20.983  5.3769 21.891  4.0830 -0.9086056     6.751409  
1 1 1 -5  36 5  o 23.831  3.2435 6.2104  1.0224  6.2230  2.4785  6.2015  1.7402  23.323  5.4131 24.338  3.5749 -1.015102      6.487053  
1 1 1 -5  36 6  o 13.833  1.6495 1.9928  0.3146  2.1944  0.6314  1.7926  0.6269  14.661  2.1533 13.005  2.4993 1.655644       3.298952  
1 1 1 -5  36 7  o 17.960  2.5371 3.4512  0.5526  3.4046  0.8432  3.5400  1.6036  18.233  2.3122 17.687  4.5168 0.5456047      5.074214  
1 1 1 -5  36 8  o 17.364  2.1465 3.2543  0.4830  3.4187  0.8206  3.0191  1.1740  18.236  2.2498 16.491  3.6561 1.745090       4.292899  
1 1 1 -5  36 9  o 12.314  1.2590 1.5749  0.2112  1.9335  0.4366  1.2391  0.4089  13.791  1.5829 10.838  1.9584 2.953527       2.518088  
1 1 1 -5  36 10 o 27.758  3.9191 9.1210  1.3263  7.8749  2.0053  11.555  3.9175  26.675  3.7587 28.842  6.8782 -2.167439      7.838202  
1 1 1 -5  36 11 o 18.883  2.3752 3.9712  0.5712  3.9309  0.9348  4.0344  1.4684  19.315  2.4199 18.450  4.0877 0.8650360      4.750322  
1 1 1 -5  36 12 o 18.911  3.2593 4.3962  0.7715  4.1575  1.1369  4.9002  2.4002  19.487  2.9170 18.335  5.8294 1.151289       6.518544  
1 1 1 -5  36 13 o 9.6550  0.9795 0.8337  0.1089  1.3641  0.3907  0.6289  0.1509  11.433  1.7088 7.8765  0.9578 3.556895       1.958925  
1 1 1 -5  36 14 o 15.519  1.7332 2.3977  0.3270  3.9421  1.0751  1.7226  0.4700  18.341  2.9309 12.697  1.8509 5.644193       3.466427  
1 1 1 -5  36 15 o 16.870  2.7255 3.6904  0.5675  5.5510  1.7115  2.7674  0.8491  18.809  4.5849 14.931  2.9483 3.877985       5.451057  
1 1 1 -5  36 16 o 4.6671  1.1013 0.2221  0.0878  0.2853  0.1473  0.1288  0.2174  5.0842  1.4034 4.2500  1.6975 0.8341751      2.202556  
1 1 1 -5  37 1  o 15.332  2.2833 0.0000  0.0000  ?       ?       2.3990  0.7001  ?       ?      15.332  2.2833 ?              ?         
1 1 1 -5  37 2  o 19.276  3.0496 4.0490  0.7920  4.9726  1.8926  3.3843  1.3618  21.034  4.6241 17.517  3.9771 3.517448       6.099195  
1 1 1 -5  37 3  o 15.275  2.3140 2.5269  0.4780  2.5267  1.0833  2.5271  0.8554  15.167  3.6170 15.383  2.8870 -0.2159414     4.627912  
1 1 1 -5  37 4  o 41.129  4.5861 23.827  1.8860  30.495  2.8816  11.193  5.4591  54.333  2.6518 27.924  8.7806 26.40911       9.172249  
1 1 1 -5  37 5  o 68.352  1.4326 50.138  0.9403  53.003  1.2871  42.370  3.4895  72.675  0.8855 64.029  2.7249 8.645775       2.865218  
1 1 1 -5  37 6  o 4.0522  1.0132 0.1191  0.0714  0.1935  0.1010  -0.0610 0.2441  4.3089  1.1499 3.7955  1.6686 0.5134063      2.026416  
1 1 1 -5  37 7  o 5.6540  1.1603 0.3281  0.0979  0.3983  0.1544  0.2065  0.2673  6.1638  1.2940 5.1441  1.9263 1.019701       2.320532  
1 1 1 -5  37 8  o 12.790  1.5674 1.6691  0.2300  1.5697  0.3378  1.8814  0.7209  12.450  1.3564 13.130  2.8261 -0.6802521     3.134786  
1 1 1 -5  37 9  o 24.838  3.2887 7.3497  1.0551  7.4786  1.7634  7.1577  2.6269  26.164  3.3699 23.512  5.6486 2.652159       6.577487  
1 1 1 -5  37 10 o 15.721  2.2770 2.7679  0.4841  2.8364  0.8500  2.6771  1.1247  16.325  2.6032 15.117  3.7366 1.207789       4.553997  
1 1 1 -5  37 11 o 17.396  2.3761 3.3917  0.5168  3.2044  0.8117  3.7200  1.4221  17.379  2.3354 17.413  4.1388 -0.3353119E-01 4.752285  
1 1 1 -5  37 12 o 4.5095  1.2911 0.1127  0.1100  0.0806  0.1628  0.1795  0.3394  3.7094  1.4730 5.3096  2.1208 -1.600232      2.582128  
1 1 1 -5  37 13 f 9.4038  1.6730 0.9913  0.1907  1.0139  0.2685  0.9358  0.6582  9.8911  1.3573 8.9165  3.0583 0.9746256      3.345979  
1 1 1 -5  37 14 o 16.959  3.4983 3.7967  1.1460  3.7967  1.1460  ?       ?       16.959  3.4983 ?       ?      ?              ?         
1 1 1 -5  37 15 o 12.644  3.0826 2.9007  0.6573  2.5869  1.1312  3.3357  1.5688  12.505  4.0047 12.783  4.6873 -0.2784910     6.165153  
1 1 1 -5  38 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -5  38 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -5  38 3  o 42.417  1.1937 18.131  1.0127  18.131  1.0127  ?       ?       42.417  1.1937 ?       ?      ?              ?         
1 1 1 -5  38 4  f 11.546  1.4651 1.4393  0.2159  1.6206  0.3649  1.1766  0.5288  12.651  1.4422 10.441  2.5508 2.209655       2.930289  
1 1 1 -5  38 5  o 13.042  1.1750 1.6554  0.2013  1.3976  0.3171  2.1038  0.5516  11.752  1.3491 14.332  1.9242 -2.579955      2.349988  
1 1 1 -5  38 6  f 10.465  1.4091 1.0631  0.1670  0.9180  0.2378  1.4056  0.5610  9.5305  1.2474 11.400  2.5272 -1.869856      2.818293  
1 1 1 -5  38 7  o 31.759  3.5392 14.044  1.1810  18.513  1.8733  6.4223  3.1955  42.235  2.2176 21.283  6.7221 20.95218       7.078485  
1 1 1 -5  38 8  o 5.7442  0.9722 0.3441  0.0922  0.5863  0.1626  0.0266  0.2131  7.6186  1.0671 3.8699  1.6255 3.748707       1.944453  
1 1 1 -5  38 9  o 14.099  2.0364 2.0732  0.5743  2.0732  0.5743  ?       ?       14.099  2.0364 ?       ?      ?              ?         
1 1 1 -5  38 10 o 13.000  1.5783 1.8672  0.2634  2.1121  0.4546  1.5298  0.6263  14.328  1.5863 11.673  2.7290 2.655703       3.156549  
1 1 1 -5  38 11 o 7.5758  1.2408 0.6397  0.1511  1.0440  0.2636  0.0965  0.3542  10.086  1.3067 5.0654  2.1097 5.020859       2.481615  
1 1 1 -5  38 12 f 13.594  2.3380 2.3548  0.4520  2.6742  0.7630  1.8906  1.1087  15.440  2.4710 11.747  3.9697 3.692070       4.675923  
1 1 1 -5  38 13 o 9.8053  1.6680 1.1417  0.2369  1.3945  0.4241  0.8217  0.5366  11.331  1.8713 8.2799  2.7617 3.050882       3.335995  
1 1 1 -5  38 14 o 6.2564  1.4158 0.4421  0.1422  0.4984  0.2393  0.3596  0.3507  6.6068  1.7733 5.9059  2.2075 0.7009130      2.831575  
1 1 1 -5  39 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -5  39 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -5  39 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -5  39 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -5  39 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -5  39 6  o 5.2936  1.9212 0.0000  0.0000  ?       ?       0.2429  0.2629  ?       ?      5.2936  1.9212 ?              ?         
1 1 1 -5  39 7  f 11.715  1.6695 1.4099  0.3912  1.4099  0.3912  ?       ?       11.715  1.6695 ?       ?      ?              ?         
1 1 1 -5  39 8  o 13.908  1.8879 2.0111  0.5251  2.0111  0.5251  ?       ?       13.908  1.8879 ?       ?      ?              ?         
1 1 1 -5  39 9  o 11.365  1.3750 1.3235  0.3125  1.3235  0.3125  ?       ?       11.365  1.3750 ?       ?      ?              ?         
1 1 1 -5  39 10 o 4.7604  1.0372 0.1562  0.0510  0.0715  0.0637  0.4963  0.2557  2.7737  0.9511 6.7471  1.8435 -3.973374      2.074362  
1 1 1 -5  39 11 o 10.338  1.8652 1.2641  0.2802  1.6701  0.5794  0.8841  0.5425  12.010  2.4951 8.6658  2.7731 3.344622       3.730337  
1 1 1 -5  39 12 o 5.0296  1.0647 0.2659  0.0776  0.2677  0.1224  0.2629  0.2120  4.9838  1.2333 5.0753  1.7359 -0.9151363E-01 2.129430  
1 1 1 -5  39 13 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -5  40 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -5  40 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -5  40 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -5  40 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -5  40 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -5  40 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -5  40 7  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -5  40 8  o 6.3337  0.9611 0.4068  0.1217  0.4068  0.1217  ?       ?       6.3337  0.9611 ?       ?      ?              ?         
1 1 1 -5  40 9  o 19.279  5.2365 5.8061  2.0711  5.8061  2.0711  ?       ?       19.279  5.2365 ?       ?      ?              ?         
1 1 1 -5  40 10 o 16.506  3.8879 3.7125  1.2638  3.7125  1.2638  ?       ?       16.506  3.8879 ?       ?      ?              ?         
1 1 1 -5  40 11 f 14.190  1.9440 2.2131  0.5517  2.2131  0.5517  ?       ?       14.190  1.9440 ?       ?      ?              ?         
1 1 1 -5  40 12 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -5  41 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -5  41 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -5  41 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -5  41 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -5  41 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -5  41 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -5  41 7  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -5  41 8  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -5  41 9  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -5  41 10 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -5  41 11 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -5  42 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -5  42 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -5  42 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -5  42 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -5  42 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -5  42 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -5  42 7  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -5  42 8  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -5  42 9  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -5  42 10 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -5  43 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -5  43 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -5  43 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -5  43 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -5  43 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -5  43 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -5  43 7  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -5  43 8  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -5  44 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -5  44 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -5  44 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -5  44 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -5  44 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -5  44 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -5  45 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -5  45 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -5  45 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -4  0  1  o 252.695 3.5463 639.847 17.915  639.847 17.915  639.847 17.915  252.695 3.5463 252.695 3.5463 -0.000000      0.000000  
1 1 1 -4  0  2  o 72.982  2.6781 53.527  3.8976  53.527  3.8976  53.527  3.8976  72.982  2.6781 72.982  2.6781 -0.000000      0.000000  
1 1 1 -4  0  3  o 18.377  2.1416 3.5998  0.5166  3.5112  1.0491  3.6859  1.0177  18.010  3.1923 18.744  2.8557 0.000000       0.000000  
1 1 1 -4  0  4  o 94.986  2.3186 90.659  3.1044  89.181  6.0538  92.216  6.3718  94.197  3.2216 95.775  3.3353 0.000000       0.000000  
1 1 1 -4  0  5  o 73.689  1.7775 54.493  1.8354  55.239  3.9482  53.846  3.4297  74.141  2.6702 73.238  2.3468 0.000000       0.000000  
1 1 1 -4  0  6  o 135.449 2.5134 183.951 4.8025  189.102 9.9239  179.120 9.3060  137.280 3.6200 133.617 3.4876 0.000000       0.000000  
1 1 1 -4  0  7  o 375.826 3.2166 1414.93 17.088  1428.40 34.575  1401.76 33.787  377.591 4.5798 374.061 4.5178 0.000000       0.000000  
1 1 1 -4  0  8  o 305.166 3.0938 932.782 13.339  941.906 27.263  924.041 26.117  306.619 4.4479 303.714 4.3016 0.000000       0.000000  
1 1 1 -4  0  9  o 105.482 3.0034 110.457 4.3904  126.549 10.165  98.223  7.7285  112.140 4.5483 98.823  3.9237 0.000000       0.000000  
1 1 1 -4  0  10 o 241.525 3.1897 584.773 10.878  587.874 22.308  581.823 21.230  242.137 4.6102 240.913 4.4095 0.000000       0.000000  
1 1 1 -4  0  11 o 179.363 3.2839 322.971 8.3159  325.318 16.496  320.585 16.770  180.030 4.5880 178.696 4.6996 0.000000       0.000000  
1 1 1 -4  0  12 o 101.936 3.0526 103.566 4.3178  93.671  7.6590  116.352 9.8974  96.444  3.9854 107.428 4.6250 0.000000       0.000000  
1 1 1 -4  0  13 o 202.832 2.5337 409.313 6.9120  393.718 11.570  432.454 17.169  198.189 2.9204 207.474 4.1412 -0.000000      0.000000  
1 1 1 -4  0  14 o 74.210  2.6041 54.478  2.4870  60.477  6.7650  50.990  3.9328  77.232  4.4097 71.187  2.7714 0.000000       0.000000  
1 1 1 -4  0  15 o 114.455 1.9571 126.051 2.6378  147.823 8.4328  116.141 3.8384  121.232 3.4843 107.678 1.7834 0.000000       0.000000  
1 1 1 -4  0  16 o 257.744 7.2451 678.787 18.148  701.189 70.050  670.954 24.493  257.375 13.690 258.113 4.7482 0.000000       0.000000  
1 1 1 -4  0  17 o 40.420  2.1037 16.550  1.0913  17.050  2.8764  16.244  1.7585  40.748  3.5821 40.093  2.2071 0.000000       0.000000  
1 1 1 -4  0  18 o 10.317  3.1418 1.1357  0.3859  0.4993  0.5236  2.9186  1.4668  5.9015  3.2015 14.733  5.4068 -0.000000      0.000000  
1 1 1 -4  0  19 o 27.273  1.8447 7.5988  0.6797  8.1286  1.6050  7.2097  1.1789  28.009  2.9220 26.537  2.2524 0.000000       0.000000  
1 1 1 -4  0  20 o 11.057  2.2455 1.5506  0.3218  0.9860  0.6450  2.1125  0.6421  8.2150  3.6945 13.900  2.5532 0.000000       0.000000  
1 1 1 -4  0  21 o 99.718  4.7348 105.555 6.1928  108.562 15.612  103.578 10.265  99.645  7.9321 99.790  5.1725 0.000000       0.000000  
1 1 1 -4  0  22 o 30.963  2.1107 9.9858  0.7789  9.9513  1.1920  10.051  2.2478  31.266  1.9212 30.659  3.7590 -0.000000      0.000000  
1 1 1 -4  0  23 o 32.695  2.1831 10.989  1.4146  10.989  1.4146  10.989  1.4146  32.695  2.1831 32.695  2.1831 0.000000       0.000000  
1 1 1 -4  0  24 f 21.978  2.5083 5.1498  1.0780  5.1498  1.0780  5.1498  1.0780  21.978  2.5083 21.978  2.5083 -0.000000      0.000000  
1 1 1 -4  0  25 o 21.428  2.1980 4.8967  0.9241  4.8967  0.9241  4.8967  0.9241  21.428  2.1980 21.428  2.1980 0.000000       0.000000  
1 1 1 -4  0  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -4  1  1  o 150.330 1.8493 226.995 3.7917  222.163 8.9084  230.577 6.6016  148.896 2.9915 151.764 2.1749 -2.867981      3.698561  
1 1 1 -4  1  2  o 176.212 2.2847 311.843 5.4544  308.405 13.069  314.306 9.3612  175.298 3.7278 177.126 2.6425 -1.827896      4.569390  
1 1 1 -4  1  3  o 251.426 2.1967 632.527 7.4663  642.153 18.138  625.793 12.690  252.930 3.5857 249.922 2.5388 3.007858       4.393441  
1 1 1 -4  1  4  f 12.855  1.4105 1.7261  0.2379  0.9878  0.4501  2.5537  0.5045  9.7356  2.3376 15.974  1.5792 -6.238623      2.821077  
1 1 1 -4  1  5  o 91.174  1.6423 83.275  2.1167  82.039  4.2819  84.483  4.1859  90.502  2.3656 91.846  2.2787 -1.343315      3.284640  
1 1 1 -4  1  6  o 57.384  1.2530 32.854  1.0117  31.359  1.8877  34.581  2.1800  55.983  1.6860 58.785  1.8542 -2.802242      2.506063  
1 1 1 -4  1  7  o 455.464 3.1679 2080.71 19.886  2084.91 35.197  2075.25 45.712  456.152 3.8580 454.777 5.0258 1.374786       6.335846  
1 1 1 -4  1  8  o 340.171 2.5991 1155.65 11.875  1177.89 29.312  1140.50 19.961  342.813 4.2753 337.528 2.9569 5.284698       5.198219  
1 1 1 -4  1  9  o 81.820  2.3354 66.952  2.6937  65.104  5.1082  69.015  5.6988  80.632  3.1676 83.009  3.4326 -2.376678      4.670842  
1 1 1 -4  1  10 o 219.248 2.1933 481.441 6.7959  483.480 13.325  479.319 13.870  219.729 3.0320 218.767 3.1700 0.9617157      4.386617  
1 1 1 -4  1  11 o 88.783  2.5746 79.037  3.2277  72.860  6.3622  85.397  6.5513  85.256  3.7312 92.311  3.5485 -7.054741      5.149160  
1 1 1 -4  1  12 o 145.092 2.1515 210.035 4.2470  205.065 7.2668  217.025 10.220  143.087 2.5393 147.098 3.4739 -4.010986      4.303032  
1 1 1 -4  1  13 o 82.306  2.3333 67.871  2.6038  67.026  4.4455  69.064  6.2854  81.747  2.7190 82.864  3.7926 -1.117035      4.666542  
1 1 1 -4  1  14 o 165.659 2.1779 275.539 5.0998  276.839 10.403  274.288 10.004  166.031 3.1329 165.288 3.0262 0.7433167      4.355829  
1 1 1 -4  1  15 o 94.982  1.8858 90.662  2.4048  90.050  5.8892  91.085  4.0645  94.645  3.1112 95.320  2.1320 -0.6752853     3.771631  
1 1 1 -4  1  16 o 62.270  1.4594 38.843  1.2764  39.189  2.7459  38.542  2.3849  62.519  2.1960 62.020  1.9227 0.4990501      2.918810  
1 1 1 -4  1  17 o 174.087 2.0489 305.038 5.0227  296.610 10.504  312.761 9.6250  171.729 3.0583 176.446 2.7275 -4.716949      4.097844  
1 1 1 -4  1  18 o 83.404  2.1117 69.899  2.4859  66.423  4.7450  73.724  5.2212  81.242  2.9203 85.566  3.0510 -4.323578      4.223358  
1 1 1 -4  1  19 o 67.162  1.4288 45.242  1.3477  45.853  2.9039  44.713  2.5150  67.568  2.1489 66.756  1.8837 0.8117371      2.857605  
1 1 1 -4  1  20 o 89.757  3.0428 82.864  3.4654  82.376  9.3853  83.149  5.4941  88.944  5.2759 90.571  3.0330 -1.626541      6.085631  
1 1 1 -4  1  21 o 32.734  1.2283 10.765  0.5615  11.112  1.2482  10.481  1.0205  33.192  1.8802 32.276  1.5810 0.9154282      2.456548  
1 1 1 -4  1  22 o 32.996  1.4056 11.036  0.6534  11.259  1.3845  10.836  1.2372  33.288  2.0796 32.703  1.8917 0.5857620      2.811213  
1 1 1 -4  1  23 o 46.897  3.0720 24.611  2.0332  24.896  3.9497  24.308  4.1902  47.375  4.1686 46.419  4.5135 0.9554024      6.143966  
1 1 1 -4  1  24 o 17.040  2.1546 3.1225  0.4864  3.6610  1.2087  2.7598  0.8141  17.931  3.4952 16.148  2.5205 1.782606       4.309240  
1 1 1 -4  1  25 f 13.847  1.9817 2.1639  0.3638  1.9356  0.6203  2.4876  0.8798  13.165  2.4473 14.529  3.1176 -1.364365      3.963427  
1 1 1 -4  1  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -4  2  1  o 91.482  1.5289 83.529  1.9636  80.237  3.6288  87.410  4.2789  89.530  2.0266 93.433  2.2898 -3.903076      3.057821  
1 1 1 -4  2  2  o 117.870 1.6576 138.240 2.7319  149.503 6.1171  129.151 4.9366  122.168 2.5035 113.572 2.1734 8.596207       3.315297  
1 1 1 -4  2  3  o 21.432  1.6571 4.6453  0.4953  3.9665  1.0238  5.2816  0.9597  19.896  2.5728 22.967  2.0893 -3.070446      3.314263  
1 1 1 -4  2  4  o 186.842 2.1358 349.664 5.5719  354.336 12.326  345.811 10.168  187.933 3.2794 185.750 2.7371 2.183182       4.271552  
1 1 1 -4  2  5  f 69.367  1.8824 48.225  1.6486  48.177  4.5322  48.253  2.5911  69.304  3.2698 69.430  1.8660 -0.1258392     3.764769  
1 1 1 -4  2  6  o 119.159 2.5890 141.563 3.8165  145.039 10.923  139.696 5.8660  120.195 4.5439 118.123 2.4830 2.071846       5.178084  
1 1 1 -4  2  7  o 176.549 2.9934 311.205 6.6067  308.120 10.257  316.789 18.564  175.434 2.9233 177.665 5.2246 -2.230270      5.986785  
1 1 1 -4  2  8  o 375.461 2.2842 1411.37 12.127  1392.11 23.942  1431.15 24.575  372.868 3.2105 378.054 3.2502 -5.185883      4.568463  
1 1 1 -4  2  9  o 213.490 2.2585 456.321 6.8172  463.667 13.861  449.212 13.415  215.178 3.2209 211.802 3.1668 3.375763       4.516953  
1 1 1 -4  2  10 o 279.009 3.0098 779.562 11.228  775.105 18.799  786.173 27.882  278.163 3.3791 279.854 4.9816 -1.691223      6.019539  
1 1 1 -4  2  11 o 36.831  2.7241 13.571  1.4160  14.535  2.9784  12.698  2.6994  38.074  3.9114 35.588  3.7925 2.485260       5.448142  
1 1 1 -4  2  12 o 188.591 2.1492 356.516 5.7314  352.058 11.499  360.947 11.427  187.411 3.0678 189.771 3.0108 -2.359543      4.298409  
1 1 1 -4  2  13 o 116.300 1.6456 135.524 2.7061  138.937 5.5001  132.219 5.3269  117.740 2.3357 114.860 2.3188 2.880157       3.291281  
1 1 1 -4  2  14 o 63.764  1.7012 40.696  1.5264  41.907  3.2688  39.635  2.8635  64.644  2.5283 62.884  2.2768 1.759670       3.402328  
1 1 1 -4  2  15 f 59.083  1.5427 34.936  1.2854  33.578  2.4393  36.448  2.7173  57.877  2.1073 60.289  2.2535 -2.412178      3.085329  
1 1 1 -4  2  16 o 76.132  1.7489 58.063  1.8617  57.151  3.4090  59.160  4.1018  75.495  2.2578 76.769  2.6715 -1.273567      3.497782  
1 1 1 -4  2  17 o 9.9392  1.6881 0.9721  0.2201  0.7423  0.3480  1.3675  0.5987  8.4367  2.0743 11.442  2.6637 -3.005053      3.376112  
1 1 1 -4  2  18 o 49.100  1.3600 24.165  0.9277  24.269  2.0844  24.081  1.6717  49.181  2.1192 49.019  1.7052 0.1620445      2.720004  
1 1 1 -4  2  19 o 82.794  1.6809 68.892  1.9669  67.479  3.8346  70.380  4.0383  81.930  2.3402 83.658  2.4136 -1.728203      3.361831  
1 1 1 -4  2  20 o 12.532  1.5197 1.5625  0.2584  1.2424  0.4424  2.0122  0.6215  10.931  2.0986 14.134  2.1986 -3.202853      3.039380  
1 1 1 -4  2  21 o 53.398  1.4351 28.803  1.0812  28.834  2.2507  28.774  2.0808  53.405  2.1072 53.391  1.9487 0.1437759E-01  2.870121  
1 1 1 -4  2  22 o 11.809  1.4613 1.4424  0.2345  1.9716  0.5086  0.9896  0.4352  13.954  1.8224 9.6640  2.2848 4.290387       2.922612  
1 1 1 -4  2  23 o 7.4795  1.6605 0.5522  0.1787  0.5445  0.5450  0.5560  0.2658  7.7184  2.7694 7.2407  1.8329 0.4777184      3.320971  
1 1 1 -4  2  24 o 15.340  1.3850 2.4158  0.2981  2.1088  0.5433  2.7888  0.6604  14.285  1.9017 16.395  2.0139 -2.110342      2.769928  
1 1 1 -4  2  25 o 23.093  2.5191 6.4305  0.7879  5.3384  1.5917  7.5010  1.5601  20.553  4.0152 25.633  3.0432 -5.079914      5.038158  
1 1 1 -4  2  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -4  3  1  o 81.158  1.2910 65.875  1.4778  67.085  3.1014  64.773  2.8231  81.867  1.8942 80.449  1.7546 1.417923       2.581940  
1 1 1 -4  3  2  o 62.336  1.1624 38.978  1.0129  37.838  2.1983  39.951  1.8783  61.485  1.7877 63.187  1.4863 -1.702431      2.324851  
1 1 1 -4  3  3  o 119.659 1.7141 143.387 2.8993  140.506 5.6703  146.401 5.9328  118.433 2.3939 120.886 2.4539 -2.453590      3.428142  
1 1 1 -4  3  4  o 74.837  1.3880 55.998  1.4663  58.159  3.0692  54.021  2.8076  76.216  2.0135 73.459  1.9110 2.757126       2.775962  
1 1 1 -4  3  5  o 156.984 2.4538 244.939 4.9028  256.103 13.493  238.568 7.7010  159.643 4.2261 154.325 2.4951 5.317642       4.907666  
1 1 1 -4  3  6  o 40.447  2.2993 16.246  1.2846  17.541  3.0043  15.279  2.2442  41.834  3.5908 39.060  2.8728 2.774025       4.598569  
1 1 1 -4  3  7  o 272.642 2.3718 746.868 8.8064  728.850 20.748  760.156 15.301  269.714 3.8463 275.572 2.7762 -5.858002      4.743549  
1 1 1 -4  3  8  f 306.327 2.6750 936.960 11.052  957.565 27.049  922.724 18.688  309.072 4.3759 303.582 3.0780 5.489777       5.349971  
1 1 1 -4  3  9  o 153.904 2.1177 238.006 4.5110  229.878 10.125  244.537 8.1360  151.503 3.3414 156.305 2.6026 -4.802322      4.235387  
1 1 1 -4  3  10 o 115.237 2.5770 132.761 4.1467  136.442 9.2116  129.747 7.5417  116.665 3.9479 113.808 3.3133 2.857201       5.154041  
1 1 1 -4  3  11 o 180.827 2.3656 327.761 6.0444  308.808 11.973  347.084 12.207  175.539 3.4103 186.115 3.2794 -10.57643      4.731244  
1 1 1 -4  3  12 o 81.682  2.3832 64.779  2.3370  73.598  7.2189  60.557  3.4558  85.595  4.2169 77.769  2.2218 7.825325       4.766459  
1 1 1 -4  3  13 o 61.081  2.1156 37.251  1.7832  38.986  4.1458  35.942  3.1291  62.296  3.3275 59.867  2.6134 2.429104       4.231102  
1 1 1 -4  3  14 o 35.830  1.1950 12.859  0.6052  13.343  1.2097  12.375  1.2110  36.505  1.6569 35.154  1.7224 1.351063       2.389940  
1 1 1 -4  3  15 o 56.089  1.4187 31.469  1.1217  30.280  2.1219  32.802  2.3796  54.972  1.9300 57.206  2.0798 -2.234055      2.837322  
1 1 1 -4  3  16 o 18.375  1.2063 3.3866  0.3124  3.2701  0.6477  3.4951  0.6034  18.068  1.7923 18.682  1.6150 -0.6141434     2.412573  
1 1 1 -4  3  17 f 149.153 1.8939 222.530 3.9527  212.921 7.2005  234.224 8.7630  145.646 2.4719 152.660 2.8701 -7.013565      3.787880  
1 1 1 -4  3  18 o 104.273 2.3517 109.531 3.4358  108.247 6.3482  111.045 7.4889  103.674 3.0616 104.872 3.5705 -1.197929      4.703385  
1 1 1 -4  3  19 o 103.580 2.8277 109.126 4.1198  111.148 7.8292  106.880 8.6954  104.697 3.7390 102.464 4.2432 2.233307       5.655480  
1 1 1 -4  3  20 o 51.428  1.3907 26.511  1.0080  24.348  1.8955  28.968  2.1530  49.202  1.9262 53.654  2.0064 -4.452236      2.781359  
1 1 1 -4  3  21 o 36.947  1.2107 13.750  0.6325  14.050  1.2832  13.458  1.2474  37.343  1.7181 36.551  1.7063 0.7922440      2.421461  
1 1 1 -4  3  22 o 11.608  2.1972 1.3601  0.3060  1.5206  1.0808  1.2968  0.4268  12.076  3.9192 11.139  1.9875 0.9369516      4.394355  
1 1 1 -4  3  23 f 8.3945  2.1739 0.5544  0.2372  0.9685  1.0454  0.4328  0.3068  10.253  3.8155 6.5362  2.0847 3.716465       4.347843  
1 1 1 -4  3  24 o 50.152  3.5337 31.076  2.4901  28.294  5.0388  33.794  4.9230  47.275  5.3293 53.028  4.6419 -5.752983      7.067393  
1 1 1 -4  3  25 o 8.1084  2.1234 0.6588  0.3144  0.7382  0.7618  0.6030  0.5354  8.5536  3.2401 7.6633  2.7453 0.8902974      4.246707  
1 1 1 -4  3  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -4  4  1  o 45.009  1.3914 20.289  0.8760  20.174  1.9116  20.387  1.6172  44.886  2.1293 45.131  1.7917 -0.2444267     2.782821  
1 1 1 -4  4  2  o 64.288  1.0181 41.641  0.9098  38.492  1.9790  44.321  1.6839  62.018  1.5955 66.558  1.2650 -4.539978      2.036124  
1 1 1 -4  4  3  f 121.743 1.6901 148.357 2.9078  141.495 5.6581  155.612 5.9820  118.850 2.3804 124.636 2.3998 -5.785995      3.380115  
1 1 1 -4  4  4  o 68.889  1.3770 47.024  1.2558  49.846  3.2340  45.232  2.0530  70.546  2.2921 67.232  1.5268 3.314743       2.754051  
1 1 1 -4  4  5  o 111.016 1.5969 123.426 2.5002  122.891 5.2162  123.919 4.8018  110.778 2.3543 111.253 2.1580 -0.4749908     3.193757  
1 1 1 -4  4  6  o 302.755 2.1600 918.050 9.2463  923.730 18.321  912.262 18.667  303.706 3.0162 301.804 3.0926 1.902496       4.319965  
1 1 1 -4  4  7  o 104.920 2.3723 110.899 3.3150  106.904 8.1762  113.623 5.5757  103.292 3.9578 106.548 2.6165 -3.256294      4.744544  
1 1 1 -4  4  8  o 51.137  2.8301 26.371  1.9685  25.139  4.6133  27.289  3.4336  50.071  4.6068 52.203  3.2887 -2.132095      5.660224  
1 1 1 -4  4  9  o 29.138  1.8637 8.2893  0.7379  9.8216  1.8478  7.2706  1.2284  31.321  2.9497 26.955  2.2786 4.366491       3.727318  
1 1 1 -4  4  10 o 23.617  1.6677 5.4600  0.5426  7.6242  1.2759  3.8585  0.9442  27.600  2.3115 19.634  2.4045 7.966034       3.335338  
1 1 1 -4  4  11 o 144.941 2.3631 210.531 4.8375  211.354 9.9797  209.756 9.3884  145.206 3.4364 144.675 3.2446 0.5312347      4.726142  
1 1 1 -4  4  12 o 97.474  1.8782 94.818  2.1518  96.273  6.6181  94.118  3.1884  97.970  3.3776 96.979  1.6439 0.9905243      3.756441  
1 1 1 -4  4  13 o 39.916  1.3744 15.916  0.7737  14.967  1.4631  16.981  1.6418  38.658  1.8924 41.174  1.9938 -2.515579      2.748858  
1 1 1 -4  4  14 o 86.132  1.9764 72.009  2.0409  67.173  3.0135  82.157  6.3234  81.892  1.8399 90.372  3.4985 -8.479980      3.952843  
1 1 1 -4  4  15 o 48.299  1.2728 23.369  0.8693  23.400  1.7527  23.339  1.7248  48.330  1.8132 48.268  1.7867 0.6158829E-01  2.545593  
1 1 1 -4  4  16 o 201.329 1.9798 407.050 5.6117  407.655 10.648  406.376 11.865  201.532 2.6416 201.125 2.9497 0.4077606      3.959655  
1 1 1 -4  4  17 o 161.902 2.3586 264.814 5.1539  258.533 12.396  269.283 8.8215  160.064 3.8723 163.739 2.6938 -3.674881      4.717109  
1 1 1 -4  4  18 o 46.633  1.2006 21.857  0.7883  20.343  1.6175  23.296  1.5377  45.048  1.7954 48.218  1.5945 -3.170776      2.401220  
1 1 1 -4  4  19 o 51.838  1.2732 26.965  0.9331  26.016  1.8531  27.927  1.8794  50.917  1.8197 52.758  1.7812 -1.840454      2.546309  
1 1 1 -4  4  20 o 54.165  1.5049 29.538  1.1497  29.147  2.1986  29.966  2.4100  53.805  2.0431 54.524  2.2100 -0.7191544     3.009713  
1 1 1 -4  4  21 o 6.6331  1.2668 0.4479  0.1350  0.1455  0.2954  0.7022  0.2485  5.0467  1.9903 8.2194  1.5679 -3.172673      2.533654  
1 1 1 -4  4  22 o 45.471  3.2690 22.066  1.7950  23.837  5.3173  21.164  2.7098  45.762  5.8097 45.179  2.9989 0.5830002      6.538078  
1 1 1 -4  4  23 o 9.6139  1.6508 0.8803  0.2117  1.7028  0.6096  0.4429  0.3242  12.594  2.5092 6.6338  2.1460 5.960223       3.301682  
1 1 1 -4  4  24 o 10.954  1.9593 1.2827  0.2505  1.2479  0.9153  1.2958  0.3448  10.651  3.6069 11.258  1.5315 -0.6062660     3.918553  
1 1 1 -4  4  25 o 29.801  2.3777 10.542  0.9689  9.4637  2.1372  11.436  1.7723  27.674  3.8614 31.928  2.7755 -4.254560      4.755370  
1 1 1 -4  4  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -4  5  1  o 45.559  1.3045 20.747  0.8392  19.835  1.6092  21.742  1.7537  44.514  1.8075 46.603  1.8816 -2.088825      2.609092  
1 1 1 -4  5  2  o 150.415 1.5608 226.438 3.3142  222.582 6.3733  230.616 6.9047  149.089 2.1374 151.741 2.2751 -2.652710      3.121675  
1 1 1 -4  5  3  o 72.931  1.2157 52.711  1.2300  48.769  2.1646  57.900  2.8489  69.809  1.5504 76.052  1.8730 -6.242546      2.431409  
1 1 1 -4  5  4  o 178.243 1.8904 318.183 4.7628  305.687 9.3020  331.295 9.7603  174.660 2.6629 181.826 2.6840 -7.165573      3.780817  
1 1 1 -4  5  5  o 109.386 1.7605 120.231 2.6734  116.021 5.9403  123.677 4.8610  107.622 2.7598 111.151 2.1867 -3.529099      3.521087  
1 1 1 -4  5  6  o 306.875 2.1946 943.094 9.5235  948.379 18.943  937.751 19.152  307.744 3.0777 306.007 3.1293 1.736450       4.389215  
1 1 1 -4  5  7  o 174.319 1.9467 304.145 4.7981  313.688 9.6854  294.775 9.5085  177.030 2.7355 171.608 2.7704 5.421661       3.893379  
1 1 1 -4  5  8  o 256.025 1.9076 656.181 6.9057  648.336 13.893  663.935 13.731  254.501 2.7294 257.550 2.6657 -3.049088      3.815169  
1 1 1 -4  5  9  o 48.671  3.6592 24.777  2.0893  20.909  6.0521  26.816  3.1909  45.591  6.6374 51.751  3.0830 -6.160324      7.318478  
1 1 1 -4  5  10 o 248.157 3.3133 596.108 9.8786  687.016 30.605  552.779 14.587  261.384 5.8544 234.929 3.1045 26.45532       6.626579  
1 1 1 -4  5  11 o 17.221  2.4226 3.0739  0.5283  2.8573  1.4049  3.2044  0.8467  16.553  4.2279 17.889  2.3665 -1.336218      4.845125  
1 1 1 -4  5  12 o 43.169  1.5884 18.782  0.9212  18.004  2.2262  19.331  1.5715  42.390  2.6258 43.947  1.7879 -1.557384      3.176732  
1 1 1 -4  5  13 o 62.940  2.1336 39.792  1.8974  41.593  3.7823  37.980  3.8073  64.377  2.9376 61.504  3.0951 2.872021       4.267242  
1 1 1 -4  5  14 o 50.016  1.2441 25.052  0.8798  24.447  1.7370  25.673  1.7829  49.405  1.7579 50.628  1.7608 -1.223595      2.488103  
1 1 1 -4  5  15 o 96.080  2.3765 92.973  3.2180  90.970  6.7054  94.822  6.1874  95.053  3.5272 97.106  3.1859 -2.052727      4.753005  
1 1 1 -4  5  16 o 109.653 2.2867 120.689 3.5366  126.073 7.4693  115.847 6.7170  111.952 3.3359 107.354 3.1284 4.598312       4.573332  
1 1 1 -4  5  17 o 109.771 2.5600 121.847 3.8970  117.797 8.6900  125.140 7.0654  108.011 4.0227 111.531 3.1675 -3.519608      5.120065  
1 1 1 -4  5  18 o 57.224  1.3823 32.494  1.0759  30.733  1.8239  35.027  2.6235  55.378  1.6468 59.069  2.2207 -3.690510      2.764678  
1 1 1 -4  5  19 o 40.032  1.2374 16.011  0.6957  15.099  1.2834  17.092  1.5195  38.798  1.6539 41.265  1.8411 -2.467041      2.474872  
1 1 1 -4  5  20 o 18.363  1.2735 3.3526  0.3264  4.2454  0.7313  2.6327  0.5897  20.547  1.7795 16.178  1.8224 4.368977       2.547057  
1 1 1 -4  5  21 o 22.556  1.2755 5.0960  0.3981  5.4439  0.9227  4.8320  0.7003  23.206  1.9880 21.905  1.5986 1.301441       2.550987  
1 1 1 -4  5  22 o 32.300  1.9454 10.525  0.7132  11.486  2.3330  10.103  1.0273  32.998  3.5351 31.602  1.6253 1.395971       3.890871  
1 1 1 -4  5  23 o 11.114  1.8111 1.2610  0.2529  1.6458  0.7357  1.0594  0.3854  12.232  3.0213 9.9964  1.9982 2.235456       3.622279  
1 1 1 -4  5  24 o 30.174  2.9002 10.841  1.0313  9.6000  2.7596  11.581  1.6466  27.319  5.2375 33.030  2.4926 -5.711411      5.800403  
1 1 1 -4  5  25 o 14.846  1.5151 2.2218  0.2975  3.2563  0.8213  1.6342  0.4666  17.262  2.3789 12.430  1.8768 4.832603       3.030161  
1 1 1 -4  5  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -4  6  1  o 153.372 1.5760 235.266 3.4097  243.307 7.1772  227.988 6.4956  155.858 2.3025 150.887 2.1525 4.971008       3.151908  
1 1 1 -4  6  2  o 78.028  1.1958 60.894  1.3186  63.071  2.7153  58.839  2.5636  79.382  1.7103 76.674  1.6718 2.707977       2.391603  
1 1 1 -4  6  3  o 162.311 1.5621 263.713 3.5797  260.335 6.9025  267.353 7.4361  161.239 2.1404 163.384 2.2757 -2.144226      3.124123  
1 1 1 -4  6  4  o 57.232  1.2727 32.747  1.0284  29.969  1.9881  35.723  2.1304  54.720  1.8166 59.743  1.7829 -5.023380      2.545365  
1 1 1 -4  6  5  o 44.043  1.7847 19.196  1.0557  20.638  2.6495  18.241  1.7549  45.393  2.9184 42.693  2.0552 2.700344       3.569432  
1 1 1 -4  6  6  o 294.031 2.0679 865.335 8.5963  880.656 17.513  850.564 16.884  296.583 2.9524 291.478 2.8963 5.104553       4.135810  
1 1 1 -4  6  7  o 121.682 1.8450 147.527 3.1556  158.789 6.8702  137.959 5.8363  125.953 2.7273 117.411 2.4854 8.542290       3.689903  
1 1 1 -4  6  8  o 132.257 1.7284 175.026 3.2317  172.855 6.3470  177.278 6.5842  131.423 2.4147 133.091 2.4736 -1.668381      3.456792  
1 1 1 -4  6  9  o 70.592  2.2089 49.439  2.1405  53.169  5.0927  46.734  3.6926  72.856  3.4950 68.328  2.7021 4.527771       4.417787  
1 1 1 -4  6  10 o 187.886 2.1142 353.581 5.6160  348.245 11.327  358.828 11.139  186.476 3.0371 189.297 2.9421 -2.820862      4.228447  
1 1 1 -4  6  11 f 110.529 2.0411 118.656 2.8907  137.471 8.1114  108.239 4.4912  117.079 3.4641 103.980 2.1597 13.09930       4.082142  
1 1 1 -4  6  12 o 110.595 2.4547 122.729 3.4549  122.943 9.3797  122.604 5.4696  110.569 4.2416 110.621 2.4722 -0.5185699E-01 4.909467  
1 1 1 -4  6  13 o 117.196 2.3691 138.420 3.7744  135.255 8.9320  140.737 6.5366  115.945 3.8518 118.447 2.7593 -2.502106      4.738182  
1 1 1 -4  6  14 f 136.728 2.0657 187.906 3.9910  178.128 7.9509  197.761 8.0132  133.141 2.9859 140.315 2.8554 -7.174698      4.131474  
1 1 1 -4  6  15 o 41.722  0.9919 17.429  0.5847  18.606  1.1861  16.285  1.1530  43.112  1.3757 40.331  1.4294 2.780739       1.983812  
1 1 1 -4  6  16 o 43.752  1.2424 19.153  0.7679  20.469  1.5899  17.922  1.4852  45.205  1.7585 42.300  1.7556 2.905598       2.484864  
1 1 1 -4  6  17 o 159.542 1.9350 255.685 4.3654  256.009 8.6631  255.355 8.7997  159.650 2.7132 159.434 2.7597 0.2163086      3.870012  
1 1 1 -4  6  18 o 33.834  1.1528 11.428  0.5484  9.6553  1.0303  13.444  1.1723  31.039  1.6597 36.629  1.6002 -5.590437      2.305535  
1 1 1 -4  6  19 o 11.911  1.4399 1.4403  0.2372  1.5737  0.5099  1.3243  0.4435  12.514  2.0374 11.307  2.0352 1.207061       2.879763  
1 1 1 -4  6  20 o 101.182 3.2074 106.540 4.5204  108.320 8.2826  104.400 9.9515  102.507 4.0401 99.858  4.9828 2.648300       6.414882  
1 1 1 -4  6  21 o 34.136  1.4459 11.388  0.6587  13.986  1.7335  9.7964  1.0625  37.104  2.3360 31.168  1.7045 5.936291       2.891732  
1 1 1 -4  6  22 o 6.4814  1.6036 0.3694  0.1856  0.2036  0.4266  0.4971  0.3286  5.9930  2.3828 6.9697  2.1467 -0.9766803     3.207174  
1 1 1 -4  6  23 o 15.349  1.4464 2.4614  0.3051  2.0583  0.6559  2.8120  0.5706  14.093  2.3272 16.605  1.7181 -2.512634      2.892718  
1 1 1 -4  6  24 o 28.872  2.1230 9.2880  0.7806  8.2550  1.9898  9.9549  1.2845  26.880  3.7012 30.864  2.0809 -3.983664      4.246064  
1 1 1 -4  6  25 o 35.180  3.8541 18.338  1.7617  18.483  4.1302  18.230  3.0719  32.747  6.5378 37.614  4.0835 -4.866940      7.708277  
1 1 1 -4  6  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -4  7  1  o 110.788 1.7188 123.640 2.6363  129.057 4.7876  117.002 5.8667  113.528 2.1086 108.048 2.7149 5.479805       3.437534  
1 1 1 -4  7  2  o 172.191 1.5899 294.866 3.6903  285.527 6.2023  308.586 9.1116  168.891 1.8362 175.491 2.5960 -6.599716      3.179783  
1 1 1 -4  7  3  o 210.596 1.6085 444.029 4.7883  437.508 9.3659  450.850 9.7968  209.020 2.2404 212.173 2.3087 -3.153946      3.217077  
1 1 1 -4  7  4  o 37.387  1.5947 14.003  0.8349  14.110  1.5487  13.878  1.8113  37.546  2.0624 37.228  2.4327 0.3176804      3.189325  
1 1 1 -4  7  5  o 283.011 1.9978 801.917 7.9955  809.278 16.112  794.666 15.872  284.299 2.8337 281.723 2.8169 2.576233       3.995560  
1 1 1 -4  7  6  o 136.512 1.8347 186.459 3.5387  184.298 6.8819  188.747 7.2844  135.701 2.5357 137.323 2.6523 -1.622604      3.669377  
1 1 1 -4  7  7  o 61.458  1.5511 37.901  1.3415  35.581  2.7741  40.074  2.5978  59.629  2.3262 63.287  2.0524 -3.657848      3.102148  
1 1 1 -4  7  8  o 330.180 1.8390 1091.19 8.5873  1093.02 17.196  1089.36 17.154  330.457 2.6018 329.903 2.5998 0.5541992      3.678093  
1 1 1 -4  7  9  o 54.519  2.2948 29.758  1.7653  29.498  3.3886  30.041  3.6849  54.273  3.1218 54.764  3.3643 -0.4910736     4.589582  
1 1 1 -4  7  10 o 33.478  2.1236 11.109  0.9527  11.832  2.3957  10.632  1.5817  34.365  3.4857 32.591  2.4266 1.773293       4.247174  
1 1 1 -4  7  11 o 18.518  1.4971 3.3386  0.3767  4.0393  0.9473  2.8759  0.6255  20.084  2.3582 16.951  1.8449 3.132761       2.994118  
1 1 1 -4  7  12 o 38.562  1.6788 14.803  0.7878  15.209  2.3137  14.593  1.1946  38.939  2.9710 38.184  1.5643 0.7545967      3.357606  
1 1 1 -4  7  13 o 75.337  2.5384 55.750  2.3414  61.379  6.9573  52.895  3.5291  78.032  4.4580 72.642  2.4291 5.389603       5.076774  
1 1 1 -4  7  14 o 56.739  1.8350 32.498  1.4517  30.271  3.1305  34.423  2.7072  54.894  2.8514 58.584  2.3105 -3.689724      3.670000  
1 1 1 -4  7  15 o 126.080 2.4569 158.369 4.2594  148.170 7.3573  172.393 10.116  121.411 3.0299 130.748 3.8685 -9.336784      4.913798  
1 1 1 -4  7  16 o 64.670  1.4124 41.926  1.2913  40.659  2.5818  43.194  2.5835  63.690  2.0269 65.650  1.9676 -1.960121      2.824821  
1 1 1 -4  7  17 o 70.848  1.9099 50.120  1.8678  48.096  3.2750  52.806  4.3470  69.231  2.3653 72.465  2.9994 -3.234512      3.819780  
1 1 1 -4  7  18 o 53.303  1.4567 28.500  1.0950  28.307  2.0954  28.710  2.2937  53.122  1.9722 53.484  2.1443 -0.3616600     2.913346  
1 1 1 -4  7  19 o 48.919  1.2337 24.147  0.8413  22.639  1.8208  25.443  1.5639  47.472  1.9178 50.366  1.5526 -2.894176      2.467480  
1 1 1 -4  7  20 o 25.605  1.2439 6.5814  0.4495  6.0786  0.8567  7.1365  0.9457  24.580  1.7426 26.630  1.7756 -2.050255      2.487831  
1 1 1 -4  7  21 o 31.651  1.6094 10.073  0.6679  10.662  1.7475  9.7088  1.0811  32.289  2.7060 31.013  1.7429 1.275539       3.218711  
1 1 1 -4  7  22 o 31.936  2.0681 10.654  0.8665  10.373  2.1941  10.837  1.4321  31.319  3.5028 32.552  2.1997 -1.233232      4.136215  
1 1 1 -4  7  23 o 7.0977  1.6818 0.4460  0.1813  0.8041  0.5276  0.2586  0.2761  8.7358  2.7263 5.4595  1.9700 3.276310       3.363589  
1 1 1 -4  7  24 o 25.057  1.9121 6.6044  0.6005  7.4611  1.7123  6.1416  0.9249  25.808  3.3174 24.307  1.9026 1.501776       3.824251  
1 1 1 -4  7  25 o 10.890  1.8908 1.2629  0.2349  1.6611  0.8508  1.1111  0.3244  11.472  3.4387 10.308  1.5736 1.163582       3.781662  
1 1 1 -4  7  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -4  8  1  o 23.308  1.3859 5.5591  0.4405  4.5400  0.9629  6.4183  0.8119  21.292  2.2611 25.325  1.6030 -4.033390      2.771724  
1 1 1 -4  8  2  o 88.119  1.5576 77.775  1.9402  80.334  3.8793  75.214  3.8815  89.571  2.1655 86.666  2.2394 2.905495       3.115127  
1 1 1 -4  8  3  o 260.953 1.8429 682.021 6.8004  687.933 13.736  676.224 13.469  262.071 2.6206 259.836 2.5918 2.235168       3.685755  
1 1 1 -4  8  4  o 49.565  1.5501 23.661  1.0286  29.738  2.7033  19.928  1.6605  54.503  2.4800 44.627  1.8604 9.876091       3.100220  
1 1 1 -4  8  5  o 164.261 1.3444 269.927 3.1202  269.009 6.0827  270.894 6.4066  163.976 1.8547 164.546 1.9468 -0.5693970     2.688860  
1 1 1 -4  8  6  o 93.417  1.8738 87.366  2.4590  87.679  4.6152  87.009  5.2632  93.601  2.4653 93.232  2.8226 0.3688583      3.747677  
1 1 1 -4  8  7  o 168.777 1.6424 284.915 3.9095  281.843 7.4747  288.284 8.1964  167.828 2.2269 169.725 2.4146 -1.897308      3.284728  
1 1 1 -4  8  8  o 119.721 2.3429 143.743 3.9573  149.545 7.7352  137.665 8.1024  122.206 3.1648 117.236 3.4556 4.969604       4.685820  
1 1 1 -4  8  9  o 123.662 2.0384 153.240 3.4576  152.308 8.0463  153.942 6.0629  123.309 3.2626 124.015 2.4444 -0.7054520     4.076781  
1 1 1 -4  8  10 o 160.233 1.9196 257.178 4.2877  256.079 9.4916  258.084 7.8207  159.900 2.9680 160.566 2.4353 -0.6657257     3.839238  
1 1 1 -4  8  11 f 148.023 2.0447 218.650 4.1765  226.648 9.6847  212.586 7.3432  150.356 3.2206 145.689 2.5202 4.667007       4.089413  
1 1 1 -4  8  12 o 87.449  2.7383 76.875  3.3848  79.584  6.9427  74.297  6.6050  88.948  3.9027 85.951  3.8423 2.997177       5.476685  
1 1 1 -4  8  13 o 45.167  1.4139 20.314  0.8870  21.518  2.0273  19.378  1.5769  46.343  2.1873 43.992  1.7923 2.351025       2.827810  
1 1 1 -4  8  14 o 31.774  1.5961 9.6789  0.6758  12.550  1.8057  7.9617  1.0801  35.361  2.5532 28.188  1.9160 7.173414       3.192128  
1 1 1 -4  8  15 o 15.379  1.5340 2.4393  0.3163  1.7536  0.6187  3.1565  0.6472  13.008  2.4676 17.750  1.8231 -4.742383      3.068017  
1 1 1 -4  8  16 o 26.595  1.5136 6.8413  0.5425  8.5900  1.4032  5.7392  0.8844  29.258  2.3980 23.932  1.8477 5.326225       3.027242  
1 1 1 -4  8  17 o 97.912  2.6966 95.304  3.5766  105.781 8.8743  88.231  5.9913  102.211 4.3412 93.613  3.2001 8.597992       5.393164  
1 1 1 -4  8  18 o 40.606  1.6093 16.786  0.8616  15.463  2.1331  17.683  1.4454  39.210  2.7201 42.002  1.7206 -2.791828      3.218644  
1 1 1 -4  8  19 o 84.871  1.6949 72.576  2.0303  72.574  3.9176  72.579  4.2142  84.893  2.3074 84.849  2.4834 0.4399109E-01  3.389866  
1 1 1 -4  8  20 o 10.744  1.5035 1.1704  0.2228  0.7742  0.3979  1.6747  0.5063  8.5994  2.2771 12.890  1.9640 -4.290125      3.007097  
1 1 1 -4  8  21 o 34.054  1.6462 11.933  0.7024  11.316  1.9142  12.291  1.1096  33.192  2.8835 34.915  1.5890 -1.722691      3.292349  
1 1 1 -4  8  22 o 24.094  1.2991 5.8217  0.4242  6.3316  1.0449  5.4733  0.7140  24.916  2.0969 23.271  1.5341 1.644398       2.598197  
1 1 1 -4  8  23 o 33.171  2.2717 12.104  0.8790  10.831  2.5654  12.767  1.3373  31.063  4.1293 35.279  1.8953 -4.215586      4.543478  
1 1 1 -4  8  24 o 37.444  2.3895 15.770  1.1887  15.845  2.9339  15.719  1.9984  36.670  4.0004 38.218  2.6144 -1.548317      4.778963  
1 1 1 -4  8  25 o 13.455  1.3261 1.8562  0.2343  2.3357  0.6383  1.5782  0.3702  14.617  2.1833 12.293  1.5057 2.323787       2.652141  
1 1 1 -4  8  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -4  9  1  o 203.704 1.5300 415.424 4.4074  418.100 8.8633  412.777 8.7668  204.356 2.1686 203.052 2.1588 1.303909       3.059915  
1 1 1 -4  9  2  o 204.692 1.8472 421.678 5.2199  403.014 11.763  436.568 9.3844  200.560 2.9325 208.825 2.2470 -8.264618      3.694345  
1 1 1 -4  9  3  o 84.670  1.4203 71.691  1.6846  71.095  3.1126  72.396  3.6721  84.291  1.8463 85.049  2.1588 -0.7579803     2.840676  
1 1 1 -4  9  4  o 113.638 1.5623 129.231 2.5074  129.349 4.8724  129.106 5.1658  113.694 2.1428 113.582 2.2740 0.1115570      3.124529  
1 1 1 -4  9  5  o 187.988 1.8052 354.338 4.7747  365.711 9.1303  341.870 10.009  191.166 2.3881 184.811 2.7079 6.355392       3.610442  
1 1 1 -4  9  6  o 317.665 3.4943 1019.48 12.404  1031.06 17.922  993.460 40.283  320.944 2.7921 314.385 6.4066 6.559082       6.988633  
1 1 1 -4  9  7  o 198.568 1.9813 394.067 5.5406  406.694 11.810  382.906 10.437  201.551 2.9297 195.586 2.6682 5.964172       3.962628  
1 1 1 -4  9  8  o 469.930 20.588 2403.50 46.389  2507.40 369.056 2388.56 53.058  452.111 40.815 487.749 5.4391 -35.63824      41.17556  
1 1 1 -4  9  9  o 65.427  2.0207 42.839  1.8659  43.501  3.8927  42.231  3.5836  65.909  2.9531 64.945  2.7590 0.9634628      4.041381  
1 1 1 -4  9  10 o 17.970  1.1641 3.2581  0.2921  2.8623  0.6098  3.6220  0.5606  16.913  1.8028 19.027  1.4732 -2.114660      2.328135  
1 1 1 -4  9  11 o 119.128 1.3722 141.922 2.3020  144.556 4.8888  139.578 4.3507  120.165 2.0342 118.090 1.8421 2.075172       2.744314  
1 1 1 -4  9  12 o 102.681 2.7589 104.098 3.5724  113.524 10.107  98.944  5.5255  106.050 4.7651 99.311  2.7819 6.738815       5.517731  
1 1 1 -4  9  13 o 171.852 2.1225 296.192 5.1517  307.382 10.712  285.825 9.9247  174.962 3.0613 168.742 2.9408 6.219879       4.244998  
1 1 1 -4  9  14 o 90.367  2.2843 82.056  2.8925  81.187  5.3474  83.079  6.3005  89.886  2.9745 90.849  3.4676 -0.9627075     4.568599  
1 1 1 -4  9  15 f 132.557 1.6656 176.822 2.9672  173.105 7.2164  179.418 5.0393  131.297 2.7481 133.817 1.8829 -2.519424      3.331289  
1 1 1 -4  9  16 o 120.924 3.1130 148.157 4.9550  147.107 12.614  148.836 8.1605  120.272 5.2440 121.576 3.3561 -1.304871      6.226027  
1 1 1 -4  9  17 o 40.120  1.2205 16.160  0.6808  15.851  1.5133  16.412  1.2376  39.762  1.9029 40.478  1.5287 -0.7161827     2.440900  
1 1 1 -4  9  18 o 58.229  1.6470 34.048  1.3561  33.177  2.6797  34.939  2.7455  57.476  2.3312 58.983  2.3273 -1.507004      3.294056  
1 1 1 -4  9  19 o 13.988  1.3722 1.9254  0.2657  1.4331  0.4641  2.5848  0.6215  11.940  1.9433 16.036  1.9378 -4.095532      2.744352  
1 1 1 -4  9  20 o 49.705  2.1211 25.704  1.3991  22.435  3.3406  28.059  2.4073  46.732  3.5742 52.678  2.2849 -5.946186      4.242113  
1 1 1 -4  9  21 o 51.455  3.2333 28.017  1.9938  29.348  5.9297  27.342  3.0038  51.355  5.7732 51.555  2.9133 -0.1992607     6.466614  
1 1 1 -4  9  22 o 24.991  1.7650 6.5563  0.5299  5.9984  1.5153  6.8563  0.8148  23.944  3.1642 26.038  1.5647 -2.093451      3.529914  
1 1 1 -4  9  23 o 13.640  1.8342 2.1841  0.3119  1.2608  0.7837  2.7944  0.5180  10.719  3.3182 16.562  1.5639 -5.843531      3.668316  
1 1 1 -4  9  24 o 14.955  1.5943 2.4713  0.2933  2.0618  0.7396  2.7403  0.4861  13.558  2.8209 16.352  1.4863 -2.793715      3.188542  
1 1 1 -4  9  25 o 9.3158  1.9112 0.9986  0.2455  1.0534  0.7411  0.9714  0.3672  9.3165  3.2404 9.3151  2.0274 0.1423836E-02  3.822343  
1 1 1 -4  9  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -4  10 1  o 38.059  1.2289 14.449  0.6562  13.911  1.2099  15.087  1.4338  37.288  1.6224 38.830  1.8462 -1.541958      2.457785  
1 1 1 -4  10 2  o 148.285 1.6183 220.302 3.3879  211.907 6.8989  228.404 6.6572  145.502 2.3707 151.069 2.2034 -5.567322      3.236520  
1 1 1 -4  10 3  o 290.829 2.0154 846.735 8.2884  856.081 16.768  837.598 16.390  292.414 2.8671 289.244 2.8333 3.169861       4.030869  
1 1 1 -4  10 4  o 74.190  1.2499 54.121  1.2634  49.327  2.1290  61.116  3.1071  70.223  1.5159 78.157  1.9878 -7.933517      2.499834  
1 1 1 -4  10 5  o 219.511 1.6594 482.101 5.1503  475.565 10.142  488.843 10.464  218.001 2.3262 221.021 2.3671 -3.019745      3.318827  
1 1 1 -4  10 6  o 297.212 2.0874 884.202 8.7723  898.417 17.796  870.383 17.300  299.565 2.9704 294.858 2.9336 4.706635       4.174812  
1 1 1 -4  10 7  f 109.877 2.1159 120.688 3.1168  121.873 7.7014  119.881 5.2359  110.305 3.4909 109.448 2.3919 0.8574066      4.231780  
1 1 1 -4  10 8  o 170.051 2.0917 289.575 5.0262  288.322 10.277  290.774 9.8370  169.685 3.0284 170.416 2.8862 -0.7305450     4.183431  
1 1 1 -4  10 9  o 334.212 2.2990 1114.14 9.4855  1134.74 27.189  1103.10 14.568  336.423 4.0409 332.002 2.1939 4.421051       4.598040  
1 1 1 -4  10 10 o 96.408  1.7827 91.507  1.9854  97.504  6.3485  88.778  2.8889  98.620  3.2187 94.195  1.5335 4.425034       3.565306  
1 1 1 -4  10 11 o 104.843 2.3193 110.321 2.9468  110.167 8.6264  110.401 4.4757  104.688 4.1200 104.999 2.1313 -0.3105164     4.638651  
1 1 1 -4  10 12 o 88.582  2.1545 78.824  2.4664  78.556  6.5108  78.988  3.9705  88.382  3.6833 88.782  2.2361 -0.4003067     4.308956  
1 1 1 -4  10 13 o 96.771  1.9146 92.914  2.2481  97.454  6.6717  90.606  3.3907  98.432  3.3890 95.110  1.7825 3.321579       3.829174  
1 1 1 -4  10 14 o 17.065  1.5128 2.9073  0.3597  2.1991  0.6652  3.7415  0.7834  14.809  2.2458 19.321  2.0274 -4.512289      3.025538  
1 1 1 -4  10 15 o 76.467  2.0173 58.621  2.1513  59.807  4.7913  57.655  3.9044  77.137  3.1057 75.797  2.5756 1.339569       4.034693  
1 1 1 -4  10 16 o 33.397  1.3355 11.187  0.6301  11.811  1.2607  10.563  1.2595  34.332  1.8361 32.462  1.9399 1.869385       2.671053  
1 1 1 -4  10 17 o 104.703 2.7202 110.819 4.0273  109.183 7.9580  112.495 8.1537  103.927 3.8287 105.480 3.8650 -1.553368      5.440324  
1 1 1 -4  10 18 o 89.434  2.7152 81.302  3.3714  78.425  7.4790  83.663  6.1386  87.857  4.2563 91.011  3.3724 -3.153725      5.430451  
1 1 1 -4  10 19 o 33.351  1.3481 11.158  0.6214  11.359  1.4255  11.002  1.1016  33.596  2.1216 33.105  1.6638 0.4907951      2.696146  
1 1 1 -4  10 20 o 43.389  1.7635 19.202  1.0716  17.308  2.2310  20.953  2.0622  41.266  2.7032 45.513  2.2655 -4.247475      3.527022  
1 1 1 -4  10 21 o 24.997  1.7178 6.4251  0.5513  6.1712  1.4490  6.5810  0.8899  24.474  2.9603 25.520  1.7436 -1.046087      3.435637  
1 1 1 -4  10 22 o 8.2235  1.5966 0.6824  0.1700  0.7783  0.5263  0.6367  0.2510  8.6706  2.7265 7.7763  1.6624 0.8943210      3.193285  
1 1 1 -4  10 23 o 11.593  1.5867 1.2998  0.2194  1.9000  0.6985  1.0249  0.3199  13.166  2.7427 10.019  1.5963 3.147203       3.173439  
1 1 1 -4  10 24 o 14.321  1.1919 2.1302  0.2394  1.7996  0.4737  2.4680  0.4840  13.159  1.8000 15.483  1.5629 -2.323334      2.383820  
1 1 1 -4  10 25 o 10.865  1.7328 1.4437  0.2520  0.9503  0.6748  1.7377  0.4021  8.8869  3.0920 12.843  1.5654 -3.955723      3.465653  
1 1 1 -4  10 26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -4  11 1  f 227.006 1.6180 515.699 5.1941  522.292 10.435  509.165 10.341  228.451 2.2839 225.561 2.2924 2.889862       3.235924  
1 1 1 -4  11 2  o 82.916  1.3613 68.736  1.5944  70.561  3.3043  67.034  3.0812  83.978  1.9674 81.854  1.8821 2.123756       2.722664  
1 1 1 -4  11 3  o 108.558 1.8132 118.161 2.7416  120.106 5.0098  115.809 6.0554  109.556 2.2864 107.560 2.8149 1.996063       3.626476  
1 1 1 -4  11 4  o 191.690 1.6903 367.461 4.5779  357.952 8.8689  377.606 9.4618  189.131 2.3446 194.249 2.4355 -5.117645      3.380661  
1 1 1 -4  11 5  o 164.877 1.4116 272.030 3.2901  275.392 6.5052  268.590 6.6569  165.909 1.9605 163.844 2.0315 2.064560       2.823181  
1 1 1 -4  11 6  o 255.566 2.2761 653.898 8.2241  664.917 16.753  643.274 16.154  257.676 3.2509 253.455 3.1867 4.221359       4.552290  
1 1 1 -4  11 7  o 95.380  1.9688 91.031  2.6546  94.717  5.4189  87.492  5.2036  97.272  2.7855 93.488  2.7831 3.783752       3.937539  
1 1 1 -4  11 8  o 68.475  1.8960 45.657  1.6778  52.307  4.6240  41.870  2.6334  72.264  3.1994 64.686  2.0355 7.578079       3.792040  
1 1 1 -4  11 9  o 142.409 2.2238 202.753 4.4564  210.291 9.5599  196.169 8.3477  144.871 3.2994 139.947 2.9825 4.923584       4.447624  
1 1 1 -4  11 10 o 51.540  2.1808 26.633  1.5866  26.865  3.0752  26.387  3.2778  51.775  2.9698 51.304  3.1945 0.4710503      4.361687  
1 1 1 -4  11 11 o 110.787 1.6224 122.243 2.4507  127.650 5.8845  118.383 4.1998  112.843 2.6074 108.730 1.9313 4.112526       3.244739  
1 1 1 -4  11 12 o 80.561  2.0700 65.099  2.2741  65.295  5.3884  64.956  3.9348  80.624  3.3417 80.498  2.4440 0.1254196      4.140054  
1 1 1 -4  11 13 f 78.099  2.2103 61.535  2.4148  58.703  5.1867  64.002  4.5187  76.374  3.3956 79.823  2.8304 -3.449791      4.420558  
1 1 1 -4  11 14 o 42.571  1.1468 18.097  0.6883  16.119  1.3065  20.300  1.4546  40.118  1.6284 45.023  1.6154 -4.904629      2.293680  
1 1 1 -4  11 15 o 62.095  1.7209 38.669  1.5106  37.988  2.9583  39.379  3.0866  61.539  2.4036 62.651  2.4634 -1.111794      3.441707  
1 1 1 -4  11 16 o 59.851  1.5825 35.853  1.3302  34.834  2.4697  37.042  2.8829  58.943  2.0950 60.759  2.3724 -1.816353      3.165010  
1 1 1 -4  11 17 o 22.235  2.0605 4.9761  0.5763  4.9771  1.5929  4.9755  0.9030  22.199  3.5878 22.270  2.0273 -0.7150841E-01 4.121003  
1 1 1 -4  11 18 o 116.671 3.9776 142.283 5.8534  133.768 15.684  147.354 9.3386  112.883 6.9470 120.460 3.8762 -7.576523      7.955215  
1 1 1 -4  11 19 o 23.896  1.5988 5.6393  0.4980  6.2640  1.3382  5.2691  0.7931  24.890  2.6882 22.902  1.7315 1.988043       3.197620  
1 1 1 -4  11 20 o 22.702  1.8763 5.2443  0.5319  5.2340  1.4829  5.2500  0.8293  22.582  3.2833 22.821  1.8170 -0.2387238     3.752524  
1 1 1 -4  11 21 o 16.271  1.6685 2.7512  0.3203  2.7010  0.9181  2.7781  0.4920  15.941  2.9899 16.602  1.4818 -0.6608686     3.336952  
1 1 1 -4  11 22 o 8.4543  1.8297 0.7358  0.2368  0.9264  0.5368  0.5853  0.4237  9.3154  2.7155 7.5932  2.4529 1.722134       3.659382  
1 1 1 -4  11 23 o 8.8633  1.9189 0.7810  0.2369  1.1925  0.6989  0.5700  0.3584  10.376  3.1180 7.3502  2.2377 3.026233       3.837819  
1 1 1 -4  11 24 o 11.639  1.8351 1.4471  0.2693  1.9021  0.7685  1.2017  0.4145  12.769  3.0474 10.508  2.0453 2.261799       3.670105  
1 1 1 -4  11 25 o 18.341  1.9185 3.9010  0.4481  4.2561  1.1596  3.6774  0.7304  18.339  3.2799 18.342  1.9911 -0.3086090E-02 3.836968  
1 1 1 -4  11 26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -4  12 1  o 68.078  1.0259 46.275  0.9793  45.277  1.8085  47.453  2.1357  67.280  1.3440 68.876  1.5504 -1.595528      2.051835  
1 1 1 -4  12 2  o 236.063 1.6711 557.404 5.5757  570.653 11.434  544.795 10.883  238.797 2.3941 233.329 2.3320 5.468796       3.342159  
1 1 1 -4  12 3  o 290.690 2.0338 844.763 8.3451  814.986 15.971  877.349 17.477  285.341 2.7986 296.040 2.9518 -10.69974      4.067625  
1 1 1 -4  12 4  o 202.296 1.8415 409.185 5.2418  402.806 9.8590  416.427 11.193  200.624 2.4571 203.968 2.7437 -3.344635      3.683081  
1 1 1 -4  12 5  o 293.684 2.0672 863.349 8.5833  853.440 16.893  873.584 17.450  291.974 2.8929 295.393 2.9536 -3.418732      4.134312  
1 1 1 -4  12 6  o 206.682 2.1261 427.693 6.2129  427.647 12.271  427.740 12.585  206.673 2.9687 206.690 3.0443 -0.1620483E-01 4.252196  
1 1 1 -4  12 7  o 112.643 2.3164 127.219 3.5483  126.261 8.4381  127.915 6.1233  112.248 3.7587 113.037 2.7085 -0.7897568     4.632896  
1 1 1 -4  12 8  o 146.016 2.2030 212.080 4.3421  221.816 10.686  205.416 7.3141  148.783 3.5911 143.249 2.5529 5.533310       4.406094  
1 1 1 -4  12 9  o 76.694  1.5046 58.849  1.6044  59.192  3.5973  58.572  2.8961  76.887  2.3393 76.501  1.8929 0.3867188      3.009200  
1 1 1 -4  12 10 o 49.618  1.6425 24.589  1.1470  25.805  2.4649  23.531  2.1453  50.758  2.4281 48.477  2.2127 2.281181       3.285087  
1 1 1 -4  12 11 o 155.997 2.3103 244.203 4.8999  245.745 11.708  243.094 8.4266  156.312 3.7450 155.681 2.7064 0.6319122      4.620557  
1 1 1 -4  12 12 o 63.538  1.6572 40.464  1.4889  39.361  2.9578  41.582  2.9979  62.665  2.3600 64.411  2.3272 -1.745731      3.314453  
1 1 1 -4  12 13 o 77.839  2.3136 61.119  2.5355  54.275  5.0542  68.008  5.0877  73.430  3.4415 82.248  3.0929 -8.818398      4.627122  
1 1 1 -4  12 14 o 11.683  1.7006 1.3411  0.2471  1.7409  0.7123  1.1288  0.3784  12.912  2.8355 10.453  1.8783 2.458802       3.401170  
1 1 1 -4  12 15 o 20.880  1.3771 4.3947  0.4032  5.0322  0.8039  3.7533  0.8089  22.412  1.7935 19.349  2.0903 3.062586       2.754244  
1 1 1 -4  12 16 o 11.410  1.4187 1.3101  0.2183  1.4686  0.5148  1.1934  0.3789  11.906  2.2442 10.914  1.7360 0.9921646      2.837326  
1 1 1 -4  12 17 o 79.352  2.4020 63.878  2.6625  59.525  5.6970  67.697  4.9988  76.730  3.7124 81.974  3.0490 -5.243965      4.803980  
1 1 1 -4  12 18 o 40.061  1.4504 16.148  0.7995  15.979  1.8409  16.278  1.4134  39.849  2.3098 40.274  1.7547 -0.4251595     2.900767  
1 1 1 -4  12 19 o 10.210  2.1361 0.8415  0.2268  1.7148  1.0541  0.6021  0.2890  12.833  3.8236 7.5860  1.9056 5.247307       4.272173  
1 1 1 -4  12 20 o 48.659  1.9770 24.237  1.3556  22.747  2.7714  25.664  2.6537  47.138  2.9396 50.179  2.6442 -3.041725      3.953905  
1 1 1 -4  12 21 o 18.684  1.5734 3.6502  0.3852  3.1479  0.9384  4.0000  0.6535  17.481  2.6840 19.888  1.6429 -2.407122      3.146846  
1 1 1 -4  12 22 o 30.280  1.3445 9.1463  0.5048  10.229  1.4732  8.5818  0.7680  31.428  2.3438 29.131  1.3182 2.297321       2.689055  
1 1 1 -4  12 23 o 27.275  1.4751 7.7068  0.5578  8.0467  1.2741  7.4421  0.9922  27.693  2.3004 26.857  1.8472 0.8358059      2.950288  
1 1 1 -4  12 24 o 31.964  2.4639 12.013  1.0624  12.535  2.5641  11.643  1.8140  31.688  4.0459 32.241  2.8133 -0.5530338     4.927861  
1 1 1 -4  12 25 o 9.7646  1.5911 1.0869  0.2065  1.2195  0.5187  0.9992  0.3431  10.069  2.5674 9.4604  1.8802 0.6085463      3.182264  
1 1 1 -4  13 1  o 191.908 1.6609 369.126 4.4950  352.809 9.2306  384.615 8.7616  187.762 2.4581 196.055 2.2345 -8.293533      3.321896  
1 1 1 -4  13 2  o 156.974 2.1469 247.157 4.6153  243.496 10.754  249.910 8.0850  155.927 3.4485 158.021 2.5582 -2.093399      4.293757  
1 1 1 -4  13 3  o 222.834 1.6460 496.948 5.1852  493.348 10.511  500.453 10.233  222.035 2.3670 223.633 2.2880 -1.598282      3.292035  
1 1 1 -4  13 4  o 125.208 1.6868 156.846 2.9819  155.582 5.7568  158.204 6.1861  124.688 2.3085 125.728 2.4601 -1.040230      3.373612  
1 1 1 -4  13 5  o 153.989 1.9014 237.388 4.1152  236.895 8.7890  237.821 7.7384  153.829 2.8567 154.149 2.5101 -0.3198700     3.802795  
1 1 1 -4  13 6  o 114.319 1.9425 128.303 2.8836  141.570 7.7944  120.513 4.5769  118.893 3.2779 109.745 2.0853 9.148270       3.884951  
1 1 1 -4  13 7  o 72.352  1.5541 52.959  1.4610  49.969  3.7522  54.866  2.3925  70.648  2.6556 74.056  1.6154 -3.407501      3.108287  
1 1 1 -4  13 8  o 138.708 1.9682 191.032 3.6091  200.431 9.2902  185.061 5.9019  141.436 3.2842 135.979 2.1701 5.456375       3.936465  
1 1 1 -4  13 9  o 56.173  1.7160 31.568  1.3569  27.091  2.5997  36.456  2.8384  52.009  2.4992 60.338  2.3521 -8.328892      3.431983  
1 1 1 -4  13 10 o 90.795  2.1476 82.174  2.4020  84.410  6.9246  80.987  3.6777  91.659  3.7774 89.931  2.0447 1.728554       4.295284  
1 1 1 -4  13 11 o 70.635  1.9631 49.401  1.7506  52.467  4.9068  47.700  2.7215  72.261  3.3952 69.010  1.9718 3.251495       3.926259  
1 1 1 -4  13 12 o 126.472 2.1151 160.926 3.6353  159.040 8.6437  162.295 6.2739  125.742 3.4371 127.202 2.4661 -1.460747      4.230293  
1 1 1 -4  13 13 o 69.309  1.6609 48.178  1.6278  49.102  3.2852  47.270  3.2267  69.968  2.3476 68.650  2.3501 1.318314       3.321797  
1 1 1 -4  13 14 o 43.053  1.4060 18.621  0.8531  17.208  1.7304  19.996  1.6828  41.434  2.0881 44.673  1.8835 -3.239723      2.812045  
1 1 1 -4  13 15 o 80.290  1.8175 64.468  2.0276  62.391  3.6234  67.107  4.6039  78.860  2.2973 81.719  2.8169 -2.859306      3.634916  
1 1 1 -4  13 16 o 40.508  1.1898 16.321  0.6740  17.847  1.5117  15.093  1.2162  42.199  1.7912 38.816  1.5665 3.382755       2.379568  
1 1 1 -4  13 17 o 12.356  1.1828 1.5288  0.2065  1.4239  0.4015  1.6399  0.4250  11.920  1.6842 12.792  1.6611 -0.8724842     2.365523  
1 1 1 -4  13 18 o 58.716  1.5884 34.668  1.3000  35.056  2.8921  34.351  2.3616  58.977  2.4518 58.454  2.0200 0.5227051      3.176791  
1 1 1 -4  13 19 o 50.089  1.7880 25.487  1.2529  24.518  2.6978  26.328  2.3394  49.140  2.7450 51.038  2.2918 -1.897789      3.575947  
1 1 1 -4  13 20 o 32.254  1.0961 10.354  0.4758  11.189  1.1896  9.7979  0.7930  33.285  1.7870 31.224  1.2699 2.061563       2.192266  
1 1 1 -4  13 21 o 68.052  3.0984 51.144  2.7001  47.126  6.9206  53.715  4.4276  64.406  5.3726 71.697  3.0877 -7.290672      6.196721  
1 1 1 -4  13 22 o 7.8582  1.9147 0.5481  0.2083  0.7476  0.7629  0.4731  0.2866  8.9827  3.2711 6.7337  1.9910 2.248922       3.829349  
1 1 1 -4  13 23 o 10.172  1.5153 1.0931  0.2040  1.1583  0.5154  1.0504  0.3376  10.239  2.5287 10.106  1.6705 0.1327028      3.030610  
1 1 1 -4  13 24 o 23.200  1.9780 6.0372  0.5669  6.1401  1.5794  5.9795  0.8842  22.613  3.4922 23.786  1.8587 -1.172901      3.956042  
1 1 1 -4  13 25 o 8.3343  1.7405 0.7884  0.2110  1.2198  0.5469  0.5175  0.3435  9.9153  2.6900 6.7533  2.2095 3.161948       3.481085  
1 1 1 -4  14 1  o 171.894 1.6849 293.968 4.0308  279.574 7.2014  312.266 9.1549  167.154 2.1541 176.633 2.5915 -9.479324      3.369886  
1 1 1 -4  14 2  o 52.160  1.4717 27.328  1.0668  26.212  2.3563  28.252  1.9495  51.180  2.3020 53.141  1.8343 -1.961155      2.943422  
1 1 1 -4  14 3  o 129.044 1.5729 167.017 2.8120  163.328 6.3204  169.974 5.0658  127.747 2.4738 130.341 1.9433 -2.593536      3.145780  
1 1 1 -4  14 4  o 59.714  1.5568 35.287  1.2418  37.708  3.1473  33.710  2.0511  61.380  2.5638 58.048  1.7667 3.331741       3.113586  
1 1 1 -4  14 5  o 189.690 2.1878 360.099 5.8633  352.676 11.370  368.004 12.107  187.678 3.0290 191.702 3.1577 -4.024414      4.375653  
1 1 1 -4  14 6  o 174.907 2.0451 303.333 4.8705  325.268 11.829  287.981 8.2794  180.196 3.2824 169.619 2.4406 10.57700       4.090290  
1 1 1 -4  14 7  o 165.115 1.8381 271.039 4.1671  286.343 9.8586  259.835 7.2180  169.101 2.9150 161.129 2.2398 7.971939       3.676154  
1 1 1 -4  14 8  o 111.024 2.0199 123.698 2.9255  122.656 7.5838  124.352 4.7627  110.595 3.4286 111.453 2.1366 -0.8573990     4.039897  
1 1 1 -4  14 9  o 65.361  1.6258 43.068  1.2630  41.927  3.7731  43.642  1.8984  64.678  2.9168 66.044  1.4372 -1.365616      3.251675  
1 1 1 -4  14 10 o 8.2269  1.2950 0.7039  0.1478  0.5691  0.3329  0.8116  0.2659  7.4491  2.1279 9.0047  1.4764 -1.555580      2.589936  
1 1 1 -4  14 11 f 86.550  2.1181 74.240  2.2491  78.290  6.5770  72.136  3.4180  88.235  3.7270 84.864  2.0138 3.371742       4.236248  
1 1 1 -4  14 12 o 90.696  1.8743 81.847  2.0381  84.844  6.1316  80.354  3.0528  91.825  3.3388 89.568  1.7042 2.257042       3.748551  
1 1 1 -4  14 13 o 151.695 2.4345 232.921 5.0767  221.916 11.563  241.534 9.0499  148.343 3.8975 155.047 2.9184 -6.703735      4.869072  
1 1 1 -4  14 14 o 145.547 1.8274 212.101 3.5993  215.456 8.7232  209.745 6.1277  146.440 2.9784 144.654 2.1180 1.786301       3.654745  
1 1 1 -4  14 15 o 85.525  2.1280 73.001  2.5125  69.339  4.3948  77.890  5.8664  83.093  2.6445 87.957  3.3348 -4.864700      4.256095  
1 1 1 -4  14 16 o 58.604  1.8044 34.505  1.4929  34.675  3.0955  34.347  2.8835  58.734  2.6352 58.474  2.4656 0.2600517      3.608815  
1 1 1 -4  14 17 o 43.415  1.3243 18.960  0.8026  18.285  1.7465  19.534  1.4851  42.686  2.0458 44.144  1.6821 -1.458706      2.648509  
1 1 1 -4  14 18 o 58.803  1.7609 35.122  1.4473  31.427  3.0325  38.496  2.7687  55.775  2.7185 61.831  2.2390 -6.055965      3.521826  
1 1 1 -4  14 19 o 17.513  1.8679 3.1650  0.4277  3.1181  1.0375  3.1979  0.7278  17.223  3.1272 17.803  2.0439 -0.5797024     3.735891  
1 1 1 -4  14 20 o 40.893  2.4498 17.756  1.1757  16.262  3.4644  18.524  1.7797  39.057  4.4351 42.729  2.0825 -3.672153      4.899674  
1 1 1 -4  14 21 o 39.619  1.8303 16.121  0.9454  16.381  2.4613  15.959  1.5350  39.622  3.1060 39.615  1.9374 0.7499695E-02  3.660695  
1 1 1 -4  14 22 o 21.216  1.7246 4.9115  0.4507  3.8851  1.1720  5.5528  0.7323  19.073  3.0724 23.359  1.5674 -4.285673      3.449127  
1 1 1 -4  14 23 o 11.794  1.7844 1.4920  0.2754  1.6353  0.7202  1.4032  0.4459  11.977  3.0083 11.610  1.9202 0.3665838      3.568890  
1 1 1 -4  14 24 o 5.6308  1.5434 0.1998  0.1882  -0.0835 0.4406  0.4110  0.3284  4.9625  2.2048 6.2990  2.1604 -1.336455      3.086859  
1 1 1 -4  14 25 o 7.4058  1.3929 0.6322  0.1609  0.3093  0.3193  0.9601  0.3243  5.6041  2.1040 9.2074  1.8259 -3.603275      2.785806  
1 1 1 -4  15 1  o 190.789 1.8780 364.291 5.0659  359.216 9.9742  369.529 10.295  189.441 2.6325 192.138 2.6790 -2.696823      3.755949  
1 1 1 -4  15 2  o 186.492 1.7888 348.067 4.7175  342.161 9.3551  354.074 9.5161  184.896 2.5298 188.087 2.5297 -3.191315      3.577632  
1 1 1 -4  15 3  o 165.211 1.7747 272.896 4.0610  275.584 9.2349  270.785 7.2484  165.921 2.7829 164.502 2.2031 1.419098       3.549425  
1 1 1 -4  15 4  o 63.002  1.4497 39.595  1.1512  40.157  3.1898  39.277  1.8014  63.341  2.5179 62.662  1.4374 0.6794052      2.899327  
1 1 1 -4  15 5  o 141.737 1.8639 201.530 3.7027  195.609 7.9405  206.703 6.9379  139.770 2.8406 143.705 2.4140 -3.934540      3.727737  
1 1 1 -4  15 6  o 220.047 1.9160 487.969 5.7524  463.678 13.364  506.327 10.100  215.167 3.1054 224.927 2.2451 -9.759979      3.832027  
1 1 1 -4  15 7  o 66.812  1.3311 44.563  1.2379  45.715  2.7819  43.640  2.2303  67.583  2.0582 66.040  1.6886 1.542366       2.662210  
1 1 1 -4  15 8  o 27.622  1.3130 7.6439  0.5117  7.4200  1.0531  7.8555  0.9954  27.227  1.9339 28.017  1.7764 -0.7897377     2.625943  
1 1 1 -4  15 9  o 43.530  1.3435 19.122  0.8119  20.500  1.5021  17.501  1.7667  45.256  1.6596 41.803  2.1131 3.453827       2.686923  
1 1 1 -4  15 10 o 33.766  1.2735 11.450  0.5995  11.064  1.3123  11.775  1.1038  33.235  1.9743 34.296  1.6092 -1.060467      2.547033  
1 1 1 -4  15 11 o 62.895  1.7637 39.576  1.5636  41.704  3.3258  37.689  2.9510  64.480  2.5789 61.309  2.4066 3.170464       3.527451  
1 1 1 -4  15 12 o 81.152  1.8697 66.029  1.7991  66.356  5.4447  65.867  2.6870  81.208  3.3523 81.097  1.6567 0.1107330      3.739332  
1 1 1 -4  15 13 o 123.600 2.4082 153.810 4.2070  156.365 8.3046  151.188 8.5263  124.658 3.3309 122.543 3.4789 2.115692       4.816415  
1 1 1 -4  15 14 o 56.203  1.4883 31.643  1.1761  31.272  2.2072  32.065  2.5178  55.859  1.9757 56.546  2.2263 -0.6866531     2.976555  
1 1 1 -4  15 15 o 67.520  1.8217 45.628  1.7305  43.380  3.2260  48.230  3.7330  65.744  2.4535 69.296  2.6935 -3.552284      3.643418  
1 1 1 -4  15 16 o 72.228  1.7039 52.497  1.7077  53.219  3.0855  51.603  3.8241  72.822  2.1185 71.634  2.6692 1.188339       3.407756  
1 1 1 -4  15 17 o 40.110  1.3028 16.178  0.7352  13.962  1.4411  18.486  1.5009  37.292  1.9322 42.927  1.7483 -5.634254      2.605697  
1 1 1 -4  15 18 o 85.360  2.5102 74.493  2.9828  71.685  6.5465  76.844  5.4794  83.708  3.9103 87.013  3.1486 -3.305084      5.020365  
1 1 1 -4  15 19 o 22.908  1.3902 5.2001  0.4274  5.8160  1.0854  4.8000  0.7051  23.973  2.2639 21.842  1.6140 2.130512       2.780304  
1 1 1 -4  15 20 o 17.313  1.5135 3.1280  0.3445  2.6393  0.8274  3.4766  0.5902  16.061  2.5759 18.564  1.5897 -2.502895      3.026919  
1 1 1 -4  15 21 o 30.539  1.4579 9.5113  0.6257  9.1916  1.1650  9.8823  1.3519  30.024  1.9401 31.055  2.1766 -1.030350      2.915739  
1 1 1 -4  15 22 o 8.0582  1.7602 0.6289  0.2065  1.0382  0.5729  0.3984  0.3228  9.7490  2.7938 6.3673  2.1418 3.381680       3.520321  
1 1 1 -4  15 23 o 14.816  1.6454 2.0372  0.2907  3.4305  0.9939  1.4613  0.4108  17.744  2.8006 11.887  1.7278 5.856436       3.290730  
1 1 1 -4  15 24 o 6.3852  1.7010 0.3376  0.1746  0.7127  0.5809  0.1763  0.2497  8.0011  2.8603 4.7693  1.8417 3.231823       3.401984  
1 1 1 -4  15 25 f 8.3394  2.7739 0.0000  0.0000  ?       ?       0.8976  0.5414  ?       ?      8.3394  2.7739 ?              ?         
1 1 1 -4  16 1  o 65.511  2.9061 42.808  2.6780  39.465  4.9653  46.721  5.8136  62.754  3.9562 68.268  4.2579 -5.514545      5.812152  
1 1 1 -4  16 2  o 95.797  1.4567 91.387  1.7685  93.463  4.8702  90.203  2.7769  96.633  2.5199 94.961  1.4621 1.672363       2.913410  
1 1 1 -4  16 3  f 96.267  1.2151 92.698  1.6519  92.155  3.2003  93.277  3.4144  95.977  1.6672 96.557  1.7681 -0.5800171     2.430169  
1 1 1 -4  16 4  o 38.363  2.4682 14.759  1.3237  14.598  2.8907  14.896  2.4418  38.163  3.7873 38.563  3.1659 -0.4006348     4.936308  
1 1 1 -4  16 5  o 273.957 2.0796 752.184 7.9365  745.259 17.585  757.880 14.465  272.769 3.2233 275.145 2.6286 -2.375885      4.159262  
1 1 1 -4  16 6  o 12.433  1.1118 1.4967  0.1893  1.9421  0.4698  1.1961  0.3170  13.932  1.6860 10.934  1.4496 2.997805       2.223538  
1 1 1 -4  16 7  o 85.921  1.5428 74.088  1.7545  73.059  4.4167  74.765  2.9109  85.405  2.5857 86.437  1.6838 -1.031876      3.085669  
1 1 1 -4  16 8  o 38.730  1.2133 14.966  0.6504  15.409  1.4912  14.623  1.1536  39.234  1.9005 38.227  1.5089 1.006802       2.426630  
1 1 1 -4  16 9  o 151.357 2.0760 229.626 4.3593  232.286 9.8629  227.519 7.8123  152.083 3.2426 150.631 2.5932 1.452499       4.151991  
1 1 1 -4  16 10 o 10.617  1.1844 1.1441  0.1734  0.9949  0.3341  1.3050  0.3605  9.8166  1.7663 11.418  1.5786 -1.601256      2.368883  
1 1 1 -4  16 11 f 43.107  1.2412 18.574  0.7537  16.153  1.4358  21.250  1.5863  40.155  1.7879 46.060  1.7220 -5.905220      2.482308  
1 1 1 -4  16 12 o 120.663 1.7857 146.361 3.0137  143.036 6.5386  149.204 5.5903  119.352 2.7392 121.974 2.2916 -2.621391      3.571366  
1 1 1 -4  16 13 o 45.814  1.4184 21.079  0.9152  20.064  1.8948  22.027  1.7703  44.739  2.1175 46.888  1.8877 -2.148865      2.836822  
1 1 1 -4  16 14 o 39.233  1.1599 15.434  0.6424  15.964  1.2598  14.881  1.3110  39.925  1.5777 38.541  1.7008 1.383446       2.319839  
1 1 1 -4  16 15 o 99.462  2.0466 99.510  2.8775  98.587  5.8356  100.408 5.6767  98.997  2.9474 99.928  2.8404 -0.9309845     4.093254  
1 1 1 -4  16 16 o 51.684  1.3185 26.726  0.9611  25.355  1.8221  28.256  2.0341  50.288  1.8116 53.080  1.9161 -2.791111      2.636949  
1 1 1 -4  16 17 o 43.304  1.2819 18.867  0.7744  18.411  1.6973  19.249  1.4242  42.805  1.9826 43.803  1.6257 -0.9976349     2.563881  
1 1 1 -4  16 18 f 18.703  1.8031 3.8154  0.4224  2.3930  0.9191  5.0247  0.7815  15.055  3.1540 22.352  1.7482 -7.296835      3.606118  
1 1 1 -4  16 19 o 15.103  1.6458 2.3828  0.3275  2.1344  0.7547  2.5731  0.5784  14.237  2.7488 15.970  1.8109 -1.733037      3.291682  
1 1 1 -4  16 20 o 68.883  4.2869 53.395  3.6748  57.494  10.305  51.123  5.7116  68.557  7.5156 69.209  4.1263 -0.6519470     8.573830  
1 1 1 -4  16 21 o 17.985  2.0698 3.2077  0.4070  4.1875  1.4054  2.8083  0.5729  19.365  3.7629 16.604  1.7253 2.761414       4.139541  
1 1 1 -4  16 22 o 5.8321  1.5508 0.2630  0.1660  0.3954  0.4199  0.1763  0.2746  6.6584  2.4267 5.0058  1.9317 1.652554       3.101665  
1 1 1 -4  16 23 o 13.381  1.6560 2.0188  0.2806  1.6369  0.6854  2.2836  0.4751  11.910  2.9003 14.853  1.5993 -2.943558      3.311983  
1 1 1 -4  16 24 o 6.2643  1.5287 0.3785  0.1721  0.0958  0.4873  0.5329  0.2660  5.6235  2.4134 6.9052  1.8771 -1.281781      3.057464  
1 1 1 -4  16 25 o 6.5177  2.5716 0.0000  0.0000  ?       ?       0.4574  0.4934  ?       ?      6.5177  2.5716 ?              ?         
1 1 1 -4  17 1  o 147.004 2.6668 217.524 5.5106  195.232 11.215  239.061 10.834  139.544 4.0183 154.464 3.5071 -14.91910      5.333563  
1 1 1 -4  17 2  o 232.740 2.4269 545.177 7.7991  522.727 17.586  563.067 14.014  228.357 3.8506 237.122 2.9550 -8.764893      4.853776  
1 1 1 -4  17 3  f 158.654 1.6075 251.883 3.5502  252.276 7.9158  251.564 6.4374  158.753 2.4931 158.555 2.0300 0.1974182      3.215062  
1 1 1 -4  17 4  o 109.373 1.7572 119.946 2.6281  118.395 6.1519  121.102 4.5883  108.739 2.8288 110.008 2.0854 -1.268845      3.514384  
1 1 1 -4  17 5  o 15.411  0.9477 2.3783  0.2058  2.3234  0.4288  2.4290  0.3958  15.240  1.4068 15.583  1.2701 -0.3431711     1.895335  
1 1 1 -4  17 6  o 52.991  1.3726 28.014  0.9874  28.663  2.3817  27.555  1.6866  53.506  2.2257 52.476  1.6070 1.029560       2.745213  
1 1 1 -4  17 7  o 137.645 2.2829 188.535 3.8122  194.648 11.262  185.408 5.7628  139.208 4.0452 136.082 2.1174 3.126389       4.565818  
1 1 1 -4  17 8  o 206.640 1.8032 428.527 5.1634  423.907 11.641  432.209 9.2792  205.579 2.8312 207.701 2.2338 -2.121628      3.606342  
1 1 1 -4  17 9  o 71.276  1.9703 50.669  1.9488  53.598  4.4652  48.401  3.4581  73.070  3.0554 69.482  2.4885 3.588219       3.940610  
1 1 1 -4  17 10 o 120.494 1.9729 145.431 3.3528  138.876 6.3596  152.740 7.0913  117.642 2.7029 123.346 2.8745 -5.704819      3.945737  
1 1 1 -4  17 11 o 110.732 1.0793 123.089 1.6681  119.332 3.6405  126.266 3.0789  109.155 1.6676 112.310 1.3707 -3.154243      2.158615  
1 1 1 -4  17 12 o 59.370  1.4715 35.308  1.2345  33.346  2.4037  37.379  2.5380  57.675  2.0838 61.064  2.0782 -3.389065      2.942993  
1 1 1 -4  17 13 o 72.366  1.7801 52.502  1.8199  50.656  3.5196  54.478  3.7685  71.055  2.4767 73.678  2.5574 -2.623314      3.560139  
1 1 1 -4  17 14 o 40.270  1.2111 16.201  0.6867  15.428  1.2870  17.085  1.4725  39.247  1.6396 41.294  1.7829 -2.047626      2.422204  
1 1 1 -4  17 15 o 61.975  1.5276 38.423  1.3324  36.464  2.4880  40.681  2.8689  60.290  2.0634 63.661  2.2532 -3.370903      3.055249  
1 1 1 -4  17 16 o 27.854  1.2437 7.8019  0.4869  7.3598  1.0168  8.2082  0.9344  27.089  1.8769 28.618  1.6325 -1.528952      2.487468  
1 1 1 -4  17 17 o 48.526  1.6213 23.866  1.1010  21.561  2.3046  25.974  2.1083  46.237  2.4921 50.815  2.0745 -4.577862      3.242558  
1 1 1 -4  17 18 o 55.204  2.0789 31.006  1.5781  31.149  3.6546  30.898  2.7773  55.184  3.3113 55.224  2.5146 -0.3945160E-01 4.157843  
1 1 1 -4  17 19 f 43.888  1.8014 19.680  1.0500  19.551  2.6236  19.767  1.7506  43.592  3.0093 44.184  1.9810 -0.5923080     3.602776  
1 1 1 -4  17 20 o 30.633  1.5925 9.5801  0.6745  9.8409  1.5476  9.3786  1.1957  30.917  2.5028 30.348  1.9699 0.5688992      3.185047  
1 1 1 -4  17 21 o 23.776  1.6687 5.8559  0.5119  5.8883  1.3508  5.8362  0.8243  23.629  2.8583 23.922  1.7229 -0.2927380     3.337408  
1 1 1 -4  17 22 o 8.5694  1.6547 0.8038  0.2130  0.5438  0.4794  1.0116  0.3833  7.4452  2.6047 9.6936  2.0414 -2.248360      3.309318  
1 1 1 -4  17 23 o 12.976  1.9794 1.8986  0.2984  1.9605  0.9559  1.8705  0.4339  12.544  3.6131 13.408  1.6180 -0.8641958     3.958897  
1 1 1 -4  17 24 o 19.406  2.3681 4.6908  0.5784  5.4651  1.5458  4.2278  0.9242  19.583  4.0810 19.228  2.4033 0.3550034      4.736123  
1 1 1 -4  18 1  o 190.352 2.9983 365.085 7.9427  346.140 17.376  381.035 14.630  185.723 4.6780 194.982 3.7517 -9.258163      5.996569  
1 1 1 -4  18 2  o 136.531 2.5280 183.462 4.5022  172.762 7.1875  201.402 12.050  131.358 2.7358 141.705 4.2519 -10.34671      5.056049  
1 1 1 -4  18 3  o 258.846 2.6279 674.250 8.6424  662.198 23.381  681.317 13.710  256.839 4.5516 260.853 2.6280 -4.014496      5.255800  
1 1 1 -4  18 4  o 116.309 7.7426 144.610 3.6312  131.695 34.412  146.133 4.0595  111.770 15.394 120.847 1.6796 -9.076324      15.48526  
1 1 1 -4  18 5  o 147.054 1.6903 216.717 3.5114  207.295 7.0732  226.006 6.9731  143.871 2.4582 150.236 2.3207 -6.364609      3.380593  
1 1 1 -4  18 6  o 144.329 1.6725 209.046 3.3932  201.478 7.1489  215.883 6.4588  141.823 2.5204 146.835 2.1994 -5.011978      3.345068  
1 1 1 -4  18 7  o 33.739  1.2034 11.439  0.5709  12.819  1.1397  10.055  1.1439  35.787  1.5924 31.691  1.8048 4.096283       2.406874  
1 1 1 -4  18 8  f 76.923  1.6605 57.596  1.4202  63.748  4.8314  55.035  2.0115  79.689  3.0314 74.157  1.3563 5.532379       3.320971  
1 1 1 -4  18 9  o 75.998  1.6456 57.875  1.7657  57.543  3.4113  58.232  3.6604  75.777  2.2508 76.218  2.4013 -0.4411774     3.291272  
1 1 1 -4  18 10 f 90.788  1.4105 81.912  1.5851  84.979  4.5507  80.273  2.4324  92.027  2.4725 89.549  1.3582 2.477730       2.820956  
1 1 1 -4  18 11 o 116.430 2.3335 136.250 3.8279  138.767 8.1030  133.997 7.2554  117.416 3.4506 115.444 3.1424 1.971848       4.667017  
1 1 1 -4  18 12 o 138.861 1.9001 193.287 3.2113  194.505 9.3627  192.652 4.8877  139.040 3.3669 138.683 1.7622 0.3569641      3.800172  
1 1 1 -4  18 13 o 47.135  1.4804 22.251  0.9841  22.856  2.0731  21.705  1.8732  47.739  2.1713 46.531  2.0129 1.207958       2.960751  
1 1 1 -4  18 14 f 64.359  2.3055 41.923  2.0194  40.279  4.7365  43.145  3.5202  63.184  3.7482 65.535  2.6857 -2.351086      4.611069  
1 1 1 -4  18 15 f 43.736  1.2944 19.173  0.7983  17.003  1.5463  21.488  1.6502  41.177  1.8777 46.296  1.7822 -5.119797      2.588827  
1 1 1 -4  18 16 o 27.749  1.4283 7.8163  0.5502  6.8591  1.1747  8.6598  1.0351  26.119  2.2487 29.379  1.7616 -3.259445      2.856595  
1 1 1 -4  18 17 o 54.526  1.6174 29.921  1.2457  28.164  2.4012  31.815  2.5884  52.868  2.2710 56.184  2.3035 -3.316048      3.234751  
1 1 1 -4  18 18 o 12.207  1.6362 1.3399  0.2170  2.1289  0.8041  1.0483  0.2972  14.201  2.9311 10.214  1.4551 3.986584       3.272431  
1 1 1 -4  18 19 o 31.467  1.5345 10.102  0.6732  9.6128  1.4632  10.519  1.2469  30.707  2.3825 32.226  1.9346 -1.519255      3.069069  
1 1 1 -4  18 20 o 32.418  2.0295 10.733  0.7986  11.478  2.3656  10.354  1.2055  32.919  3.5930 31.917  1.8885 1.001469       4.059083  
1 1 1 -4  18 21 o 25.985  1.8239 6.9666  0.6044  7.5346  1.6624  6.6420  0.9498  26.518  3.1345 25.452  1.8658 1.066389       3.647795  
1 1 1 -4  18 22 o 18.492  1.4990 3.6395  0.3803  3.1449  0.8321  4.0558  0.7003  17.185  2.4209 19.799  1.7685 -2.613949      2.998010  
1 1 1 -4  18 23 o 6.5679  1.3163 0.4375  0.1381  0.1613  0.2489  0.7819  0.3103  4.7095  1.8345 8.4263  1.8883 -3.716732      2.632675  
1 1 1 -4  18 24 o 17.723  4.1050 7.3820  1.2403  6.3495  2.5736  8.3424  2.3939  15.335  5.9144 20.111  5.6941 -4.776048      8.209935  
1 1 1 -4  19 1  o 164.507 3.0653 271.913 7.1260  260.367 14.273  283.425 14.231  161.002 4.4324 168.012 4.2352 -7.010223      6.130538  
1 1 1 -4  19 2  o 41.172  2.2580 17.063  1.3046  18.149  2.4968  15.873  2.7322  42.559  2.9334 39.786  3.4336 2.772873       4.516009  
1 1 1 -4  19 3  o 99.448  1.4043 101.021 1.8363  89.566  4.5092  108.891 3.0979  94.574  2.3840 104.323 1.4848 -9.748688      2.808529  
1 1 1 -4  19 4  o 75.377  1.5540 57.631  1.4440  54.394  4.0460  59.427  2.2455  73.684  2.7455 77.069  1.4568 -3.385101      3.108056  
1 1 1 -4  19 5  o 79.859  2.0322 63.577  1.8249  64.825  5.9649  63.027  2.6293  80.359  3.7114 79.359  1.6566 0.9999619      4.064307  
1 1 1 -4  19 6  o 136.984 2.2472 188.761 3.7511  186.929 10.861  189.728 5.7300  136.334 3.9834 137.635 2.0816 -1.300934      4.494494  
1 1 1 -4  19 7  o 129.465 2.5640 170.583 4.4045  158.343 10.795  179.019 7.4402  125.349 4.3059 133.581 2.7849 -8.232605      5.128047  
1 1 1 -4  19 8  o 125.942 1.7776 159.287 3.1146  156.406 6.9102  161.650 5.6705  124.870 2.7670 127.014 2.2322 -2.144478      3.555127  
1 1 1 -4  19 9  o 121.124 1.8194 147.333 2.9746  146.637 7.2030  147.824 5.0673  120.807 2.9812 121.442 2.0863 -0.6345139     3.638724  
1 1 1 -4  19 10 o 31.669  1.5563 10.042  0.6899  10.222  1.5128  9.8917  1.2683  31.923  2.3695 31.416  2.0185 0.5064640      3.112673  
1 1 1 -4  19 11 o 27.366  1.6475 7.8081  0.5884  6.1360  1.3972  9.0247  1.0165  24.715  2.8265 30.017  1.6933 -5.301394      3.294921  
1 1 1 -4  19 12 o 69.330  1.8963 47.544  1.8206  54.469  4.2811  42.420  3.1677  73.634  2.9071 65.026  2.4357 8.607742       3.792576  
1 1 1 -4  19 13 o 173.567 2.9372 307.079 6.0055  296.537 18.073  312.326 8.9940  170.755 5.2922 176.379 2.5496 -5.624008      5.874345  
1 1 1 -4  19 14 o 39.204  1.4004 15.571  0.7619  13.809  1.6372  17.104  1.4250  37.095  2.2068 41.313  1.7246 -4.217831      2.800807  
1 1 1 -4  19 15 o 17.567  1.3144 3.0575  0.3167  3.3557  0.7593  2.8441  0.5434  18.288  2.0761 16.847  1.6126 1.440361       2.628817  
1 1 1 -4  19 16 o 28.396  1.3300 8.0985  0.5320  8.1311  1.1228  8.0691  1.0110  28.444  1.9738 28.349  1.7831 0.9556198E-01  2.659909  
1 1 1 -4  19 17 f 37.800  1.6801 14.395  0.8903  11.651  1.6692  17.532  1.9081  33.938  2.4592 41.662  2.2899 -7.724339      3.360238  
1 1 1 -4  19 18 o 12.765  1.5253 1.7111  0.2360  1.5698  0.6435  1.7930  0.3726  12.176  2.7129 13.355  1.3950 -1.179677      3.050559  
1 1 1 -4  19 19 o 31.334  1.5173 9.9703  0.6401  10.081  1.5643  9.8935  1.0835  31.389  2.4919 31.279  1.7319 0.1095161      3.034648  
1 1 1 -4  19 20 o 9.9286  1.5745 1.0109  0.2047  1.3002  0.5360  0.8322  0.3311  10.997  2.4940 8.8601  1.9224 2.137123       3.148931  
1 1 1 -4  19 21 o 22.265  1.6032 5.2250  0.4798  4.8364  1.1359  5.5093  0.8308  21.369  2.6578 23.162  1.7934 -1.793272      3.206331  
1 1 1 -4  19 22 o 14.242  1.8325 2.1766  0.3287  2.4117  0.8891  2.0387  0.5214  14.486  3.1565 13.999  1.8625 0.4870205      3.665001  
1 1 1 -4  19 23 f 20.547  2.8926 5.7175  0.7450  5.5154  1.9699  5.8404  1.1982  18.503  5.1416 22.591  2.6519 -4.088181      5.785220  
1 1 1 -4  19 24 o 6.7504  1.4644 0.5209  0.1670  0.2502  0.3901  0.7236  0.2920  5.5738  2.2541 7.9270  1.8701 -2.353187      2.928892  
1 1 1 -4  20 1  o 64.061  2.3993 39.739  1.8805  36.702  2.8123  45.869  5.6755  60.542  2.3226 67.580  4.1991 -7.038216      4.798626  
1 1 1 -4  20 2  o 88.009  2.9163 77.747  3.6044  77.188  6.7338  78.392  7.7560  87.694  3.8394 88.325  4.3906 -0.6311264     5.832526  
1 1 1 -4  20 3  o 13.354  1.5478 1.7570  0.2794  2.3537  0.6780  1.3388  0.4751  15.332  2.2113 11.376  2.1663 3.955501       3.095528  
1 1 1 -4  20 4  o 65.439  2.0088 43.690  1.5492  40.731  4.6156  45.186  2.3319  63.689  3.6236 67.188  1.7353 -3.499569      4.017653  
1 1 1 -4  20 5  o 193.485 2.1607 378.655 5.6783  357.185 13.300  394.651 9.9088  188.547 3.5270 198.423 2.4969 -9.875717      4.321361  
1 1 1 -4  20 6  o 35.145  1.5533 12.511  0.6297  12.009  1.9516  12.750  0.9297  34.596  2.8205 35.695  1.3023 -1.099499      3.106683  
1 1 1 -4  20 7  o 204.302 2.1344 420.763 5.5805  411.689 14.893  426.202 8.9248  202.351 3.6800 206.253 2.1636 -3.901688      4.268856  
1 1 1 -4  20 8  o 52.112  1.8934 26.254  1.0191  29.557  3.8185  25.051  1.3900  54.196  3.5228 50.027  1.3893 4.169579       3.786893  
1 1 1 -4  20 9  f 41.366  1.5385 17.265  0.8311  16.679  2.1311  17.640  1.3625  40.762  2.6140 41.970  1.6232 -1.207695      3.076971  
1 1 1 -4  20 10 o 110.807 6.1045 128.941 4.2126  125.978 25.926  129.516 5.0299  107.966 12.007 113.649 2.2129 -5.683403      12.20902  
1 1 1 -4  20 11 o 48.175  1.6207 23.008  1.0643  24.975  2.5861  21.632  1.8088  49.886  2.5920 46.464  1.9464 3.422024       3.241488  
1 1 1 -4  20 12 o 20.549  1.5035 4.1397  0.4050  4.6634  1.0820  3.8264  0.6472  21.553  2.5102 19.545  1.6557 2.008450       3.007060  
1 1 1 -4  20 13 o 38.283  1.4219 14.510  0.7527  16.212  1.7694  13.250  1.3101  40.202  2.2006 36.363  1.8014 3.838974       2.843884  
1 1 1 -4  20 14 f 70.033  1.7864 49.277  1.7650  54.702  3.6381  44.166  3.4280  73.783  2.4654 66.282  2.5859 7.501534       3.572863  
1 1 1 -4  20 15 o 96.673  2.2504 94.140  2.8441  95.433  7.3867  93.331  4.6249  97.007  3.8073 96.338  2.4003 0.6692047      4.500777  
1 1 1 -4  20 16 o 102.600 2.7488 107.904 3.8427  104.752 9.0033  110.251 6.7041  100.952 4.4592 104.248 3.2155 -3.295822      5.497583  
1 1 1 -4  20 17 o 49.641  1.8397 24.872  1.2308  25.703  3.0236  24.301  2.0757  50.218  3.0105 49.064  2.1153 1.154064       3.679319  
1 1 1 -4  20 18 o 18.595  1.9969 3.8686  0.4458  2.6142  1.0978  4.7262  0.7506  15.556  3.5975 21.635  1.7346 -6.079570      3.993874  
1 1 1 -4  20 19 o 22.763  1.3409 5.3193  0.4038  5.0200  0.9993  5.5223  0.6777  22.141  2.2567 23.384  1.4491 -1.242996      2.681844  
1 1 1 -4  20 20 o 15.882  2.0367 2.7967  0.3782  2.4032  1.0833  3.0078  0.5811  14.582  3.7057 17.181  1.6912 -2.599429      4.073347  
1 1 1 -4  20 21 o 8.0496  1.6359 0.6918  0.2066  0.3443  0.5220  0.9196  0.3420  6.8242  2.6570 9.2749  1.9090 -2.450665      3.271726  
1 1 1 -4  20 22 o 14.638  1.8591 2.2864  0.3153  2.7462  0.9841  2.0696  0.4640  15.166  3.3348 14.110  1.6442 1.056593       3.718143  
1 1 1 -4  20 23 o 18.746  2.5620 4.7330  0.6356  3.7291  1.4410  5.5254  1.1373  15.654  4.4131 21.839  2.6039 -6.184870      5.124020  
1 1 1 -4  20 24 o 11.990  2.1371 1.9467  0.3450  2.2111  0.9013  1.7826  0.5590  11.980  3.5274 12.001  2.4138 -0.2136898E-01 4.274258  
1 1 1 -4  21 1  f 124.905 2.5246 156.622 4.4550  155.438 8.6650  157.874 9.1691  124.432 3.4818 125.378 3.6566 -0.9461212     5.049134  
1 1 1 -4  21 2  o 69.075  2.7335 47.911  2.6653  46.706  5.1123  49.224  5.5683  68.179  3.7492 69.971  3.9790 -1.792290      5.467083  
1 1 1 -4  21 3  o 50.325  2.0217 25.989  1.2645  23.384  3.4399  27.504  1.9994  48.242  3.5652 52.408  1.9075 -4.165588      4.043460  
1 1 1 -4  21 4  o 139.107 2.1955 194.167 3.6956  194.607 10.853  193.940 5.6037  139.067 3.9022 139.146 2.0136 -0.7951355E-01 4.391064  
1 1 1 -4  21 5  o 100.471 2.7069 101.693 2.9227  101.233 10.035  101.882 4.1237  100.092 5.0130 100.849 2.0445 -0.7564774     5.413892  
1 1 1 -4  21 6  o 95.877  2.0851 92.071  2.2248  92.695  7.3391  91.799  3.1926  95.996  3.8226 95.758  1.6670 0.2375717      4.170295  
1 1 1 -4  21 7  f 91.632  2.2075 84.184  2.0413  84.785  7.5983  83.963  2.7912  91.685  4.1437 91.578  1.5239 0.1071243      4.415025  
1 1 1 -4  21 8  o 121.799 2.2721 148.768 3.5257  150.902 9.5893  147.527 5.5757  122.317 3.9198 121.281 2.2987 1.035873       4.544110  
1 1 1 -4  21 9  o 42.789  1.1536 18.369  0.6962  17.274  1.4154  19.429  1.3703  41.528  1.7042 44.049  1.5554 -2.520550      2.307271  
1 1 1 -4  21 10 o 115.430 1.7480 133.132 2.6358  136.129 6.8822  131.271 4.2718  116.395 2.9564 114.464 1.8660 1.930954       3.496036  
1 1 1 -4  21 11 o 97.407  2.3799 95.532  2.2102  95.411  8.7659  95.573  2.9553  97.115  4.5131 97.698  1.5125 -0.5824280     4.759825  
1 1 1 -4  21 12 o 29.718  1.7561 8.9379  0.6305  8.6336  1.8337  9.0974  0.9609  29.297  3.1296 30.139  1.5941 -0.8419724     3.512163  
1 1 1 -4  21 13 o 41.082  1.2046 16.914  0.6989  18.245  1.4245  15.633  1.3721  42.670  1.6693 39.494  1.7371 3.175644       2.409131  
1 1 1 -4  21 14 o 67.176  1.8833 44.723  1.7142  49.296  4.2444  41.625  2.8756  69.960  3.0334 64.392  2.2329 5.568008       3.766622  
1 1 1 -4  21 15 o 11.437  1.5556 1.3718  0.2430  0.9783  0.4966  1.7489  0.4760  9.6760  2.5355 13.198  1.8031 -3.522359      3.111278  
1 1 1 -4  21 16 o 23.943  1.5672 5.7830  0.5240  5.7579  1.1513  5.8040  0.9617  23.876  2.4110 24.009  2.0028 -0.1322079     3.134360  
1 1 1 -4  21 17 o 53.480  2.0028 28.882  1.4818  31.470  3.4533  26.936  2.5956  55.452  3.1138 51.507  2.5197 3.945213       4.005577  
1 1 1 -4  21 18 o 45.671  1.8778 21.337  1.2055  21.865  2.5928  20.879  2.2529  46.133  2.8101 45.210  2.4916 0.9232674      3.755630  
1 1 1 -4  21 19 o 15.026  1.1275 2.3296  0.2322  1.8900  0.4974  2.7146  0.4356  13.642  1.8230 16.409  1.3273 -2.766604      2.255041  
1 1 1 -4  21 20 o 23.418  1.8505 5.7667  0.5813  5.6748  1.4123  5.8310  0.9881  23.055  3.0629 23.780  2.0775 -0.7254829     3.700969  
1 1 1 -4  21 21 o 13.105  1.6216 1.8032  0.2698  2.0292  0.7203  1.6678  0.4314  13.493  2.7644 12.717  1.6961 0.7764168      3.243239  
1 1 1 -4  21 22 o 17.357  1.9097 3.4879  0.4314  2.7968  0.9599  4.0520  0.7836  15.233  3.2470 19.481  2.0113 -4.247827      3.819450  
1 1 1 -4  21 23 o 8.7747  2.0161 0.8914  0.2491  1.1465  0.8331  0.7826  0.3554  9.3347  3.4164 8.2147  2.1416 1.120006       4.032203  
1 1 1 -4  22 1  o 55.743  0.8930 31.177  0.6960  32.100  1.2941  30.102  1.5060  56.642  1.1424 54.843  1.3730 1.798241       1.786095  
1 1 1 -4  22 2  o 137.423 2.7093 190.096 5.2410  191.565 9.9586  188.464 11.063  138.031 3.6074 136.815 4.0432 1.216873       5.418566  
1 1 1 -4  22 3  o 91.286  2.6750 83.967  3.3325  84.746  5.7976  82.913  7.8378  91.867  3.1554 90.705  4.3205 1.162415       5.350067  
1 1 1 -4  22 4  o 79.673  1.7946 65.712  1.0282  60.414  5.4345  66.949  1.2681  77.535  3.5046 81.812  0.7750 -4.277618      3.589238  
1 1 1 -4  22 5  o 62.168  1.4925 39.676  1.0047  36.434  3.3337  41.074  1.4380  60.263  2.7660 64.072  1.1222 -3.808762      2.984941  
1 1 1 -4  22 6  o 52.405  1.4917 27.802  1.0757  25.367  2.4039  29.774  1.9470  50.291  2.3900 54.520  1.7856 -4.228863      2.983351  
1 1 1 -4  22 7  o 74.113  1.6441 53.871  1.5375  59.631  4.3677  50.742  2.3726  77.048  2.8344 71.178  1.6667 5.869995       3.288134  
1 1 1 -4  22 8  o 131.426 2.3390 174.006 3.6450  173.036 10.988  174.488 5.4544  130.913 4.1967 131.939 2.0670 -1.026199      4.678081  
1 1 1 -4  22 9  o 81.591  1.7376 65.907  1.7234  69.653  5.1134  64.003  2.5995  83.240  3.0715 79.943  1.6259 3.297050       3.475242  
1 1 1 -4  22 10 o 98.335  2.1113 98.707  2.6059  91.597  7.0509  102.875 4.1337  95.355  3.6972 101.314 2.0400 -5.958511      4.222661  
1 1 1 -4  22 11 o 91.047  2.7647 83.737  2.0764  83.567  9.6733  83.783  2.6439  90.620  5.3373 91.474  1.4452 -0.8537216     5.529455  
1 1 1 -4  22 12 o 80.553  2.1452 65.622  2.1371  64.146  6.0216  66.433  3.3128  79.712  3.7771 81.394  2.0350 -1.681847      4.290410  
1 1 1 -4  22 13 o 43.098  1.2723 18.617  0.7677  18.691  1.6736  18.554  1.4184  43.168  1.9385 43.028  1.6482 0.1397781      2.544507  
1 1 1 -4  22 14 o 64.039  1.6242 41.310  1.4498  42.163  2.6606  40.288  3.1858  64.800  2.0530 63.277  2.5174 1.522942       3.248353  
1 1 1 -4  22 15 o 44.832  1.4157 20.271  0.8931  18.930  1.8422  21.532  1.7336  43.373  2.1237 46.290  1.8725 -2.917217      2.831352  
1 1 1 -4  22 16 o 29.439  1.2708 8.7590  0.5259  7.7010  1.0549  9.8109  1.0489  27.647  1.9078 31.231  1.6792 -3.584648      2.541605  
1 1 1 -4  22 17 o 58.182  2.3684 34.899  1.8979  35.703  4.3954  34.288  3.3400  58.527  3.7550 57.838  2.8874 0.6893044      4.736800  
1 1 1 -4  22 18 o 48.728  2.0579 24.896  1.3807  27.607  2.5529  21.702  3.0070  51.892  2.4598 45.563  3.2998 6.328888       4.115734  
1 1 1 -4  22 19 o 29.001  1.6006 8.6425  0.6202  8.8469  1.5438  8.5052  1.0367  29.122  2.6506 28.879  1.7949 0.2427864      3.201173  
1 1 1 -4  22 20 o 13.040  1.4899 1.6850  0.2257  2.1433  0.7158  1.4740  0.3297  14.034  2.6470 12.046  1.3684 1.988290       2.979777  
1 1 1 -4  22 21 o 11.475  1.6670 1.3400  0.2349  1.8949  0.7006  1.0600  0.3534  12.990  2.7777 9.9593  1.8438 3.030702       3.333934  
1 1 1 -4  22 22 f 6.7444  1.5599 0.4824  0.1734  0.3294  0.4461  0.5797  0.2836  6.2696  2.4532 7.2193  1.9273 -0.9496970     3.119743  
1 1 1 -4  22 23 o 9.0830  1.6957 0.9741  0.2124  1.3197  0.5379  0.7485  0.3511  10.234  2.6175 7.9320  2.1566 2.302106       3.391481  
1 1 1 -4  23 1  o 230.883 2.8915 536.455 9.4359  526.508 18.422  546.899 19.344  228.713 4.0273 233.053 4.1501 -4.340027      5.782978  
1 1 1 -4  23 2  o 19.130  1.9167 3.6734  0.5177  3.3958  1.0267  3.9557  1.0442  18.399  2.7901 19.861  2.6287 -1.462517      3.833354  
1 1 1 -4  23 3  o 95.393  2.3597 89.491  2.9578  82.918  4.7445  100.372 7.8543  90.928  2.6089 99.858  3.9327 -8.930290      4.719421  
1 1 1 -4  23 4  o 45.560  2.2810 20.684  1.4446  22.541  3.3158  19.251  2.5597  47.336  3.5025 43.785  2.9230 3.550911       4.561948  
1 1 1 -4  23 5  o 44.152  1.3467 20.280  0.7541  16.686  1.9215  22.601  1.2413  40.786  2.3556 47.519  1.3061 -6.732574      2.693421  
1 1 1 -4  23 6  o 106.529 1.9136 113.394 1.8913  115.029 7.7837  112.870 2.4983  106.859 3.6420 106.199 1.1762 0.6597748      3.827252  
1 1 1 -4  23 7  o 40.360  1.1811 16.458  0.6534  15.274  1.4865  17.387  1.1657  39.043  1.9036 41.676  1.3986 -2.632168      2.362165  
1 1 1 -4  23 8  o 59.040  1.9768 36.061  1.3293  32.209  4.0883  37.917  1.9699  56.547  3.6150 61.533  1.6007 -4.985958      3.953519  
1 1 1 -4  23 9  o 116.250 2.7369 136.450 2.4817  135.806 12.284  136.613 3.1100  115.674 5.3096 116.827 1.3310 -1.152840      5.473895  
1 1 1 -4  23 10 f 61.729  1.6936 38.154  1.4755  35.375  2.8147  41.216  3.1012  59.375  2.3703 64.084  2.4196 -4.709846      3.387157  
1 1 1 -4  23 11 o 51.421  1.9099 26.855  1.2707  25.325  3.2850  27.820  2.0722  50.160  3.2745 52.683  1.9667 -2.522575      3.819727  
1 1 1 -4  23 12 o 36.426  1.5089 13.730  0.7112  11.543  1.7632  15.208  1.1920  33.888  2.6015 38.963  1.5297 -5.074711      3.017896  
1 1 1 -4  23 13 o 26.778  1.3786 7.1709  0.5145  7.4090  1.1534  6.9792  0.9287  27.171  2.1224 26.386  1.7598 0.7850990      2.757107  
1 1 1 -4  23 14 o 94.901  2.1841 91.132  2.9311  90.135  5.8087  92.148  5.9165  94.381  3.0773 95.421  3.1002 -1.039658      4.368177  
1 1 1 -4  23 15 o 46.499  1.4143 21.782  0.9291  20.762  1.8619  22.798  1.8547  45.403  2.0504 47.594  1.9485 -2.190479      2.828537  
1 1 1 -4  23 16 o 40.768  1.8676 17.276  1.0382  13.752  2.2352  20.332  1.9388  36.689  3.0461 44.847  2.1616 -8.158421      3.735162  
1 1 1 -4  23 17 o 53.579  3.3952 31.421  2.3790  28.429  5.8549  33.469  4.0074  50.502  5.7966 56.656  3.5366 -6.154129      6.790317  
1 1 1 -4  23 18 f 26.422  1.3041 7.1037  0.4857  6.5355  0.9787  7.6636  0.9644  25.351  1.9302 27.492  1.7540 -2.140842      2.608113  
1 1 1 -4  23 19 o 11.824  1.4466 1.5122  0.2029  1.2990  0.5640  1.6320  0.3170  10.939  2.6106 12.708  1.2470 -1.769049      2.893118  
1 1 1 -4  23 20 o 41.946  2.8827 20.285  1.6892  21.719  3.7645  19.119  3.0642  42.814  4.3964 41.078  3.7298 1.736042       5.765407  
1 1 1 -4  23 21 f 17.442  1.1200 3.0887  0.2708  3.8762  0.6399  2.5108  0.4696  19.299  1.6579 15.586  1.5065 3.713441       2.240083  
1 1 1 -4  23 22 o 20.456  1.8490 4.8162  0.5250  5.1800  1.1974  4.5321  0.9350  20.851  2.8712 20.061  2.3305 0.7898083      3.698001  
1 1 1 -4  23 23 o 15.883  3.5231 0.0000  0.0000  ?       ?       3.6841  1.0896  ?       ?      15.883  3.5231 ?              ?         
1 1 1 -4  24 1  o 47.233  1.5514 22.501  1.0157  21.135  2.2448  23.630  1.8552  45.902  2.4453 48.565  1.9100 -2.662560      3.102808  
1 1 1 -4  24 2  o 85.602  2.1908 73.770  2.6414  76.099  5.0817  71.249  5.5003  87.036  2.9193 84.168  3.2674 2.867752       4.381614  
1 1 1 -4  24 3  o 47.603  2.0406 23.507  1.1400  24.989  1.7292  20.639  3.3455  49.947  1.7310 45.259  3.6959 4.688560       4.081235  
1 1 1 -4  24 4  o 92.856  2.1118 86.584  2.7253  87.302  6.1225  86.008  4.9116  93.154  3.2862 92.559  2.6532 0.5957184      4.223605  
1 1 1 -4  24 5  o 159.722 2.5968 257.405 4.9206  255.724 14.812  258.241 7.3685  158.975 4.6586 160.468 2.2959 -1.492798      5.193631  
1 1 1 -4  24 6  o 77.228  2.3724 57.751  1.2318  63.568  7.3576  56.582  1.4795  79.256  4.6417 75.201  0.9837 4.054878       4.744776  
1 1 1 -4  24 7  o 116.839 1.7363 136.734 1.8929  137.441 7.7197  136.505 2.5079  116.881 3.3024 116.798 1.0736 0.8260345E-01  3.472509  
1 1 1 -4  24 8  o 90.333  3.3440 82.727  2.1673  82.296  11.710  82.825  2.6595  89.710  6.5263 90.957  1.4620 -1.246796      6.688077  
1 1 1 -4  24 9  o 44.555  1.6748 20.073  0.9895  19.165  2.4533  20.687  1.6585  43.673  2.8088 45.437  1.8250 -1.764164      3.349609  
1 1 1 -4  24 10 o 34.284  1.6630 11.928  0.7419  11.211  1.8968  12.388  1.2185  33.403  2.8392 35.165  1.7325 -1.761971      3.326048  
1 1 1 -4  24 11 o 20.554  1.6688 4.6786  0.4023  2.9849  0.9905  5.8372  0.6776  16.965  3.0283 24.143  1.4032 -7.177626      3.337580  
1 1 1 -4  24 12 o 36.271  1.4864 13.275  0.7555  12.086  1.5777  14.367  1.4497  34.694  2.2737 37.849  1.9151 -3.154911      2.972806  
1 1 1 -4  24 13 o 64.563  1.7600 41.911  1.6033  43.211  3.3642  40.728  3.0632  65.504  2.5680 63.621  2.4073 1.882156       3.519922  
1 1 1 -4  24 14 o 78.202  2.1404 61.728  2.3587  57.300  4.4290  66.772  5.0461  75.240  2.9432 81.165  3.1086 -5.925056      4.280864  
1 1 1 -4  24 15 o 53.026  2.2097 28.905  1.5926  27.276  3.7154  30.127  2.7876  51.534  3.6048 54.519  2.5565 -2.984665      4.419324  
1 1 1 -4  24 16 o 19.436  1.3236 3.8294  0.3596  3.0406  0.6932  4.6797  0.7473  17.336  1.9994 21.537  1.7349 -4.201767      2.647125  
1 1 1 -4  24 17 o 42.264  2.6388 19.263  1.4036  17.018  3.6712  20.652  2.2724  39.637  4.6310 44.890  2.5311 -5.253429      5.277581  
1 1 1 -4  24 18 o 26.737  1.5754 7.3734  0.5882  7.0503  1.2713  7.6516  1.0948  26.119  2.4337 27.354  2.0012 -1.234766      3.150823  
1 1 1 -4  24 19 o 43.488  2.9381 21.651  1.7352  19.639  3.9289  23.243  3.1077  40.766  4.8189 46.209  3.3626 -5.443790      5.876133  
1 1 1 -4  24 20 o 19.631  1.9945 4.3353  0.5087  3.4751  1.1342  5.0351  0.9226  17.358  3.3877 21.905  2.1059 -4.546339      3.988945  
1 1 1 -4  24 21 o 14.123  1.9460 2.1708  0.3079  2.6683  1.0239  1.9568  0.4403  14.565  3.5437 13.681  1.6092 0.8842754      3.891980  
1 1 1 -4  24 22 o 12.323  1.9111 1.7707  0.2885  2.1177  0.8662  1.5973  0.4326  12.511  3.3811 12.135  1.7824 0.3761272      3.822144  
1 1 1 -4  25 1  o 126.496 2.3329 160.989 4.1603  161.241 7.9634  160.712 8.7114  126.635 3.1442 126.358 3.4471 0.2774200      4.665720  
1 1 1 -4  25 2  o 153.968 2.7469 239.145 5.9627  241.764 11.453  236.302 12.438  154.908 3.6968 153.029 4.0641 1.878571       5.493875  
1 1 1 -4  25 3  o 88.532  1.2032 78.458  1.4871  78.020  2.7172  78.987  3.2850  88.272  1.5391 88.792  1.8498 -0.5200806     2.406382  
1 1 1 -4  25 4  o 56.087  2.6173 31.370  2.0059  29.599  3.4284  33.868  4.8347  54.255  3.1595 57.919  4.1737 -3.663155      5.234692  
1 1 1 -4  25 5  o 123.195 3.5704 154.853 6.1587  140.174 12.864  168.337 11.816  117.406 5.4783 128.984 4.5802 -11.57815      7.140757  
1 1 1 -4  25 6  o 45.475  1.4814 20.509  0.8468  21.526  2.3816  19.948  1.3140  46.312  2.5713 44.637  1.4719 1.675320       2.962744  
1 1 1 -4  25 7  o 93.684  2.1996 88.696  1.9698  87.256  7.7564  89.186  2.6403  92.980  4.1710 94.389  1.3986 -1.409180      4.399239  
1 1 1 -4  25 8  o 39.695  1.5179 15.759  0.8224  16.073  1.9550  15.531  1.4196  40.019  2.4426 39.371  1.8029 0.6480751      3.035889  
1 1 1 -4  25 9  o 34.554  1.6617 12.459  0.7302  10.112  1.8416  14.001  1.2100  31.719  2.9029 37.389  1.6181 -5.670458      3.323470  
1 1 1 -4  25 10 o 17.558  1.7107 3.3084  0.3792  1.7305  0.7409  4.9632  0.7769  12.862  2.9425 22.254  1.7456 -9.392470      3.421342  
1 1 1 -4  25 11 o 7.3538  1.5524 0.5086  0.1452  0.5715  0.5152  0.4839  0.2023  7.8931  2.7058 6.8146  1.5228 1.078501       3.104875  
1 1 1 -4  25 12 o 28.957  1.3652 8.4439  0.5382  8.2195  1.2675  8.6095  0.9353  28.606  2.2155 29.308  1.5957 -0.7022400     2.730338  
1 1 1 -4  25 13 o 43.564  1.5521 19.214  0.9376  18.050  2.0688  20.178  1.7146  42.317  2.4444 44.810  1.9132 -2.493038      3.104106  
1 1 1 -4  25 14 o 51.020  1.9488 26.368  1.4032  23.851  2.7084  29.073  2.9118  48.488  2.7928 53.553  2.7186 -5.064743      3.897557  
1 1 1 -4  25 15 o 10.869  1.3181 1.2104  0.1974  1.1979  0.4137  1.2219  0.3775  10.723  2.0036 11.015  1.7134 -0.2918615     2.636271  
1 1 1 -4  25 16 o 10.270  1.5241 1.0594  0.2049  1.4593  0.5319  0.8088  0.3332  11.774  2.3419 8.7665  1.9512 3.007789       3.048267  
1 1 1 -4  25 17 o 28.714  1.7867 8.7278  0.6683  7.3444  1.6270  9.6922  1.1343  26.534  3.0658 30.894  1.8358 -4.360189      3.573404  
1 1 1 -4  25 18 o 11.235  2.1040 1.1975  0.2419  1.6441  1.0860  1.0694  0.3112  12.207  3.9253 10.263  1.5163 1.944023       4.207992  
1 1 1 -4  25 19 o 6.8682  1.5304 0.4695  0.1589  0.3011  0.4890  0.5506  0.2353  6.5455  2.5669 7.1909  1.6673 -0.6454535     3.060870  
1 1 1 -4  25 20 o 8.2554  1.5941 0.6530  0.1688  1.2213  0.5389  0.3938  0.2458  10.407  2.5950 6.1036  1.8522 4.303717       3.188236  
1 1 1 -4  25 21 o 6.4215  1.4974 0.4088  0.1679  0.0923  0.4785  0.5799  0.2587  5.6054  2.3981 7.2375  1.7940 -1.632105      2.994845  
1 1 1 -4  25 22 o 7.2417  1.7846 0.5384  0.1778  1.0739  0.6517  0.3374  0.2446  8.9238  3.0434 5.5596  1.8644 3.364188       3.569108  
1 1 1 -4  26 1  o 72.936  1.5139 52.293  1.3842  49.719  2.1289  57.079  3.9573  70.467  1.5106 75.405  2.6240 -4.938110      3.027777  
1 1 1 -4  26 2  o 65.924  1.9380 43.284  1.7529  46.180  4.1667  41.180  3.0257  67.776  3.0738 64.071  2.3612 3.705002       3.876066  
1 1 1 -4  26 3  f 142.609 2.5317 202.658 5.0472  179.604 9.0467  231.753 11.417  133.586 3.3861 151.631 3.7646 -18.04494      5.063408  
1 1 1 -4  26 4  o 49.278  2.4237 24.442  1.6757  24.458  3.1251  24.424  3.6129  49.319  3.1683 49.238  3.6688 0.8039474E-01  4.847489  
1 1 1 -4  26 5  o 78.266  1.9887 60.666  2.1619  53.947  3.7912  69.580  5.0302  73.319  2.5855 83.213  3.0225 -9.894714      3.977441  
1 1 1 -4  26 6  o 67.639  1.4175 45.515  1.0765  46.737  3.5337  44.979  1.5481  68.237  2.5893 67.042  1.1546 1.195129       2.835049  
1 1 1 -4  26 7  o 195.195 2.4824 385.516 6.1631  377.718 16.612  390.116 9.7984  193.251 4.2980 197.138 2.4852 -3.886703      4.964789  
1 1 1 -4  26 8  o 168.670 2.3822 289.686 5.1697  273.196 13.491  299.931 8.3816  164.459 4.1015 172.881 2.4241 -8.421631      4.764330  
1 1 1 -4  26 9  o 76.655  2.1265 59.593  2.2493  55.321  5.0175  63.064  4.0771  74.081  3.3865 79.229  2.5730 -5.148544      4.253038  
1 1 1 -4  26 10 o 38.257  1.3350 14.501  0.6662  15.446  1.7669  13.930  1.0693  39.222  2.2524 37.292  1.4337 1.930241       2.669963  
1 1 1 -4  26 11 o 29.598  1.3368 8.8230  0.5137  8.6286  1.3368  8.9444  0.8343  29.312  2.2803 29.883  1.3959 -0.5713310     2.673660  
1 1 1 -4  26 12 o 76.019  2.0840 58.401  2.2382  58.101  4.3568  58.718  4.6028  75.838  2.8724 76.199  3.0202 -0.3611984     4.168012  
1 1 1 -4  26 13 o 53.286  1.8443 28.659  1.3864  29.426  2.9129  27.963  2.6455  53.946  2.6998 52.627  2.5135 1.319668       3.688676  
1 1 1 -4  26 14 o 33.163  1.5624 11.153  0.7289  10.067  1.4783  12.209  1.4380  31.543  2.3433 34.782  2.0671 -3.239014      3.124726  
1 1 1 -4  26 15 o 38.606  1.6119 15.090  0.8730  14.426  1.6076  15.880  1.9107  37.719  2.1310 39.494  2.4190 -1.775314      3.223748  
1 1 1 -4  26 16 o 11.794  1.2058 1.4084  0.2008  1.3488  0.4064  1.4667  0.3970  11.543  1.7605 12.045  1.6481 -0.5026369     2.411564  
1 1 1 -4  26 17 o 21.627  1.5240 4.7419  0.4354  5.0744  1.1253  4.5321  0.7102  22.130  2.5425 21.123  1.6811 1.007687       3.048030  
1 1 1 -4  26 18 f 27.370  1.8271 7.8548  0.6829  7.9763  1.6107  7.7653  1.1855  27.356  2.9439 27.383  2.1647 -0.2708435E-01 3.654113  
1 1 1 -4  26 19 f 8.9100  1.5820 0.8588  0.1976  1.0219  0.4421  0.7270  0.3573  9.6474  2.3169 8.1727  2.1548 1.474648       3.164002  
1 1 1 -4  26 20 o 13.793  2.0313 2.2533  0.3457  1.9147  0.9670  2.4418  0.5382  12.336  3.6595 15.250  1.7644 -2.913836      4.062691  
1 1 1 -4  26 21 o 17.423  2.9552 4.3718  0.6839  4.7689  1.8735  4.1435  1.0772  16.315  5.1465 18.531  2.9064 -2.215981      5.910467  
1 1 1 -4  26 22 o 6.7744  1.4526 0.5417  0.1495  0.4077  0.4399  0.6107  0.2264  6.2025  2.4341 7.3464  1.5858 -1.143944      2.905156  
1 1 1 -4  27 1  o 91.110  2.2743 83.532  2.7506  83.770  4.5735  83.173  6.9011  91.372  2.5027 90.848  3.7982 0.5239563      4.548559  
1 1 1 -4  27 2  o 68.202  1.1719 46.928  0.9732  47.696  1.4910  45.484  2.8026  69.041  1.0798 67.364  2.0802 1.676651       2.343749  
1 1 1 -4  27 3  o 148.935 2.4950 223.327 5.2027  223.852 9.6300  222.710 11.317  149.206 3.2271 148.665 3.8061 0.5405121      4.990036  
1 1 1 -4  27 4  o 21.736  1.8447 4.5644  0.5408  3.7683  0.8813  5.8292  1.3999  19.384  2.2731 24.088  2.9059 -4.703110      3.689363  
1 1 1 -4  27 5  o 42.967  2.4795 18.630  1.5021  19.448  2.9274  17.767  3.0852  43.953  3.3302 41.981  3.6745 1.971745       4.959057  
1 1 1 -4  27 6  o 145.594 2.7732 214.170 5.7008  207.447 11.638  220.626 11.175  143.303 4.0606 147.885 3.7782 -4.581955      5.546456  
1 1 1 -4  27 7  o 68.890  1.7365 48.305  1.2278  46.142  4.4063  49.140  1.7021  67.712  3.2537 70.069  1.2146 -2.357384      3.472993  
1 1 1 -4  27 8  o 30.341  1.4218 9.2014  0.5709  9.3810  1.4529  9.0851  0.9404  30.567  2.3766 30.115  1.5613 0.4517326      2.843554  
1 1 1 -4  27 9  o 86.699  2.3949 76.923  2.0460  73.572  7.6961  78.137  2.7869  85.089  4.5224 88.308  1.5780 -3.218811      4.789765  
1 1 1 -4  27 10 o 33.687  1.2559 11.374  0.5980  11.532  1.2213  11.222  1.1719  33.916  1.8004 33.458  1.7513 0.4573212      2.511709  
1 1 1 -4  27 11 o 32.311  1.3713 10.506  0.6205  10.229  1.3371  10.745  1.1576  31.901  2.0957 32.721  1.7690 -0.8194351     2.742527  
1 1 1 -4  27 12 o 28.011  1.4070 7.9764  0.5471  6.9683  1.1657  8.8678  1.0310  26.306  2.2157 29.716  1.7347 -3.409353      2.813988  
1 1 1 -4  27 13 o 19.009  1.3591 3.6539  0.3635  3.2787  0.7343  4.0216  0.7198  18.031  2.0362 19.988  1.8005 -1.957016      2.718121  
1 1 1 -4  27 14 o 33.964  1.6392 11.733  0.7780  11.302  1.6841  12.103  1.4459  33.338  2.5258 34.590  2.0901 -1.252430      3.278433  
1 1 1 -4  27 15 o 16.306  1.0733 2.6905  0.2457  2.2820  0.4851  3.1097  0.4978  15.038  1.6129 17.573  1.4165 -2.534953      2.146566  
1 1 1 -4  27 16 f 50.369  2.3144 26.482  1.6344  28.190  3.5953  25.059  2.9968  51.702  3.4770 49.036  3.0557 2.665997       4.628884  
1 1 1 -4  27 17 o 9.7676  1.4836 0.9437  0.1790  1.3293  0.5317  0.7479  0.2699  11.103  2.4595 8.4321  1.6599 2.670931       2.967226  
1 1 1 -4  27 18 o 17.197  1.4899 3.1660  0.3321  2.6532  0.8126  3.5204  0.5616  15.823  2.5678 18.572  1.5119 -2.748495      2.979794  
1 1 1 -4  27 19 f 15.026  1.6493 2.4604  0.3115  2.3226  0.7930  2.5496  0.5130  14.340  2.8663 15.712  1.6326 -1.372478      3.298661  
1 1 1 -4  27 20 o 15.818  1.5872 2.7352  0.3377  2.8687  0.8287  2.6433  0.5700  15.887  2.6080 15.749  1.8098 0.1386662      3.174414  
1 1 1 -4  27 21 o 5.7511  1.4000 0.3450  0.1321  0.2889  0.3784  0.3752  0.2030  5.7077  2.2522 5.7944  1.6637 -0.8677483E-01 2.799998  
1 1 1 -4  28 1  o 98.114  1.8576 96.154  2.5560  103.381 5.6348  90.155  4.6778  101.447 2.7772 94.780  2.4677 6.666145       3.715204  
1 1 1 -4  28 2  o 126.509 2.1905 161.292 3.8618  164.359 7.0775  157.609 8.4996  127.909 2.7666 125.110 3.3969 2.798904       4.380984  
1 1 1 -4  28 3  o 47.841  2.1453 24.046  1.2901  27.163  2.1201  19.203  3.2953  52.052  2.0365 43.630  3.7765 8.421791       4.290596  
1 1 1 -4  28 4  o 75.503  5.6285 57.790  2.7020  57.098  3.2236  61.376  16.700  75.457  2.1360 75.548  11.053 -0.9128571E-01 11.25707  
1 1 1 -4  28 5  o 31.605  2.2433 9.9841  0.9957  9.0778  1.8262  11.071  2.1893  30.046  3.0389 33.165  3.3007 -3.118248      4.486582  
1 1 1 -4  28 6  o 82.792  2.3113 69.036  2.6925  68.692  5.7061  69.343  5.0982  82.564  3.4556 83.021  3.0705 -0.4569702     4.622633  
1 1 1 -4  28 7  o 60.561  1.6097 36.666  1.0084  37.154  3.6520  36.479  1.3930  60.753  3.0056 60.369  1.1537 0.3844833      3.219403  
1 1 1 -4  28 8  o 83.445  2.1761 70.642  2.4347  67.522  5.8979  72.835  4.1465  81.748  3.6074 85.142  2.4350 -3.393723      4.352294  
1 1 1 -4  28 9  o 42.112  1.5234 17.872  0.8774  17.313  2.0392  18.294  1.5400  41.509  2.4564 42.716  1.8026 -1.206947      3.046828  
1 1 1 -4  28 10 o 68.599  2.1455 47.801  1.8758  46.562  5.0262  48.539  2.9928  67.710  3.7116 69.488  2.1535 -1.777695      4.291054  
1 1 1 -4  28 11 o 29.947  1.4072 9.0846  0.5854  8.3453  1.2724  9.7144  1.0841  28.791  2.2098 31.102  1.7428 -2.311594      2.814345  
1 1 1 -4  28 12 o 35.324  1.6866 12.790  0.8243  10.804  1.7474  14.563  1.5605  32.642  2.6766 38.006  2.0529 -5.363941      3.373244  
1 1 1 -4  28 13 o 45.160  2.0741 20.934  1.2732  19.995  2.9832  21.634  2.2211  44.122  3.3806 46.197  2.4040 -2.075516      4.148183  
1 1 1 -4  28 14 o 22.132  1.4298 5.0341  0.4197  4.6155  1.0235  5.3250  0.7113  21.280  2.4048 22.985  1.5474 -1.704840      2.859612  
1 1 1 -4  28 15 o 8.5878  1.3448 0.7647  0.1532  0.8519  0.3808  0.7060  0.2562  8.9597  2.1495 8.2159  1.6168 0.7437725      2.689663  
1 1 1 -4  28 16 o 47.951  5.5813 31.574  3.6825  29.552  7.4484  33.552  7.2835  45.322  8.5303 50.581  7.2000 -5.258801      11.16269  
1 1 1 -4  28 17 o 23.859  2.0223 6.0539  0.6254  6.0415  1.6253  6.0616  1.0167  23.510  3.4567 24.208  2.0999 -0.6985245     4.044555  
1 1 1 -4  28 18 o 14.920  1.6402 2.4342  0.3093  2.1533  0.7626  2.6258  0.5203  13.866  2.8476 15.974  1.6286 -2.108366      3.280401  
1 1 1 -4  28 19 o 7.3521  1.5913 0.5791  0.1764  0.4453  0.4994  0.6521  0.2727  6.9662  2.6279 7.7381  1.7952 -0.7719240     3.182571  
1 1 1 -4  28 20 o 5.9924  1.5516 0.3398  0.1516  0.4124  0.4761  0.3059  0.2223  6.5933  2.5437 5.3914  1.7776 1.201872       3.103249  
1 1 1 -4  28 21 o 10.391  1.9261 1.3148  0.2403  1.6565  0.8647  1.1834  0.3327  10.365  3.5056 10.417  1.5971 -0.5201721E-01 3.852277  
1 1 1 -4  29 1  o 105.585 2.1830 110.599 2.9686  106.085 4.6992  118.342 8.0610  102.836 2.2848 108.334 3.7204 -5.498535      4.365981  
1 1 1 -4  29 2  o 70.701  2.6916 53.867  2.0220  59.011  2.9334  42.453  6.5087  76.735  1.9114 64.667  5.0325 12.06812       5.383238  
1 1 1 -4  29 3  o 27.268  2.2552 7.4987  0.8660  8.3750  1.7472  6.6374  1.7172  28.860  3.0270 25.676  3.3439 3.183197       4.510459  
1 1 1 -4  29 4  o 36.956  2.7054 13.923  1.3908  15.454  2.6361  12.212  2.9443  39.168  3.3651 34.744  4.2372 4.423573       5.410882  
1 1 1 -4  29 5  o 24.950  1.9911 6.0938  0.6621  5.4535  1.0735  7.1245  1.7279  23.308  2.3027 26.591  3.2490 -3.282932      3.982234  
1 1 1 -4  29 6  o 13.382  1.2417 1.7500  0.2274  1.5000  0.3824  2.1167  0.5609  12.236  1.5625 14.528  1.9302 -2.292280      2.483358  
1 1 1 -4  29 7  o 33.614  2.3142 11.482  1.0853  12.518  2.0571  10.324  2.2975  35.262  2.9169 31.967  3.5936 3.295034       4.628413  
1 1 1 -4  29 8  o 18.048  1.4857 2.7284  0.2775  4.6741  1.1613  2.1174  0.3647  21.555  2.6938 14.542  1.2539 7.012726       2.971358  
1 1 1 -4  29 9  o 77.100  2.0594 60.845  1.7322  57.987  5.7481  62.078  2.4793  75.523  3.8055 78.678  1.5756 -3.154388      4.118813  
1 1 1 -4  29 10 o 16.528  1.2508 2.8471  0.2698  2.2643  0.6437  3.2675  0.4644  15.000  2.1458 18.056  1.2860 -3.055971      2.501612  
1 1 1 -4  29 11 o 60.967  2.4065 39.267  1.8641  32.759  4.7357  43.491  3.0743  56.319  4.2043 65.615  2.3427 -9.295792      4.812969  
1 1 1 -4  29 12 o 37.107  1.5179 13.910  0.7965  13.628  1.5791  14.198  1.6070  36.726  2.1498 37.487  2.1434 -0.7610512     3.035767  
1 1 1 -4  29 13 o 34.684  1.6864 12.372  0.8103  10.953  1.7467  13.601  1.5115  32.732  2.6683 36.636  2.0629 -3.904030      3.372718  
1 1 1 -4  29 14 o 48.809  3.2757 25.639  2.0108  26.061  5.5058  25.397  3.1676  48.170  5.7150 49.448  3.2030 -1.278324      6.551333  
1 1 1 -4  29 15 o 22.329  1.3973 4.9793  0.4090  5.5421  1.0864  4.6394  0.6560  23.239  2.3375 21.419  1.5314 1.819902       2.794508  
1 1 1 -4  29 16 o 34.790  2.1019 12.948  1.0097  11.697  2.2080  14.002  1.8604  32.960  3.3495 36.620  2.5401 -3.660183      4.203725  
1 1 1 -4  29 17 o 23.224  1.8381 5.4126  0.5207  6.8835  1.6067  4.7075  0.7703  25.070  3.2045 21.377  1.8016 3.692556       3.676222  
1 1 1 -4  29 18 o 5.6881  1.2956 0.3116  0.1273  0.1069  0.3078  0.4560  0.2171  4.8601  1.9889 6.5161  1.6607 -1.655992      2.591125  
1 1 1 -4  29 19 o 20.500  1.7965 4.7301  0.5191  5.1256  1.1074  4.3811  0.9773  21.243  2.6065 19.758  2.4731 1.485138       3.593033  
1 1 1 -4  29 20 o 7.1499  1.5976 0.5791  0.1682  0.5946  0.5028  0.5713  0.2527  7.2033  2.6525 7.0966  1.7815 0.1066256      3.195234  
1 1 1 -4  30 1  o 79.065  1.7088 62.690  1.9083  67.361  3.9601  58.345  3.6830  81.904  2.4175 76.227  2.4158 5.677521       3.417685  
1 1 1 -4  30 2  o 83.116  2.4466 68.425  2.4852  65.667  3.7538  73.829  7.3541  80.878  2.3206 85.354  4.3080 -4.476173      4.893290  
1 1 1 -4  30 3  f 12.131  1.5910 1.5244  0.2524  1.6057  0.4288  1.4079  0.6137  12.658  1.6939 11.604  2.6936 1.054070       3.181949  
1 1 1 -4  30 4  o 62.409  2.1375 40.446  1.7126  44.551  2.8409  34.217  4.3122  66.630  2.1319 58.188  3.7054 8.441856       4.274940  
1 1 1 -4  30 5  o 33.220  2.6073 11.157  1.2247  11.422  2.4553  10.894  2.4436  33.617  3.6518 32.824  3.7223 0.7937584      5.214520  
1 1 1 -4  30 6  o 30.549  2.4232 9.3884  1.0438  10.447  2.2114  8.4418  1.9768  32.174  3.4366 28.923  3.4173 3.251249       4.846459  
1 1 1 -4  30 7  o 46.731  2.5815 22.276  1.6173  23.034  2.7583  21.201  3.9098  47.808  2.8848 45.654  4.2820 2.153782       5.163093  
1 1 1 -4  30 8  o 87.579  2.1171 75.204  1.2418  81.176  7.3916  73.997  1.4926  89.176  4.1444 85.983  0.8680 3.193665       4.234276  
1 1 1 -4  30 9  o 24.499  1.5047 5.8889  0.4890  6.7935  1.2841  5.3324  0.7898  25.954  2.4738 23.045  1.7137 2.908939       3.009400  
1 1 1 -4  30 10 o 38.987  1.7876 15.294  0.9570  15.988  2.2543  14.783  1.6629  39.691  2.8398 38.283  2.1719 1.408119       3.575105  
1 1 1 -4  30 11 o 23.843  1.2201 5.7637  0.4071  4.8632  0.8207  6.6498  0.8076  21.969  1.8680 25.718  1.5702 -3.749006      2.440209  
1 1 1 -4  30 12 o 6.8520  1.1927 0.4780  0.1109  0.5957  0.2762  0.3990  0.1854  7.5310  1.8455 6.1730  1.5115 1.358007       2.385433  
1 1 1 -4  30 13 o 43.729  1.8878 19.615  1.1558  19.423  2.5054  19.780  2.1455  43.441  2.8837 44.018  2.4371 -0.5767555     3.775606  
1 1 1 -4  30 14 o 77.886  2.8530 69.024  2.5360  52.815  7.1891  77.858  3.9181  68.526  5.2455 87.246  2.2454 -18.71997      5.705932  
1 1 1 -4  30 15 o 13.714  1.0247 1.9253  0.1959  1.6000  0.3992  2.2386  0.3846  12.546  1.5908 14.881  1.2921 -2.335149      2.049433  
1 1 1 -4  30 16 o 4.8969  1.2106 0.2191  0.1030  0.2477  0.2223  0.1944  0.1918  5.1401  1.7760 4.6536  1.6456 0.4864926      2.421214  
1 1 1 -4  30 17 o 29.574  2.3614 9.7064  0.9636  10.962  2.2734  8.7829  1.6724  30.857  3.6836 28.291  2.9557 2.566788       4.722888  
1 1 1 -4  30 18 o 19.044  1.9872 3.9938  0.4462  4.5625  1.3193  3.7032  0.6742  19.329  3.5450 18.758  1.7971 0.5712929      3.974441  
1 1 1 -4  30 19 o 18.540  3.3515 5.4670  0.8374  6.1302  2.5324  5.1394  1.2511  16.587  5.9678 20.494  3.0524 -3.907454      6.703095  
1 1 1 -4  30 20 o 5.8246  1.5202 0.3331  0.1378  0.4931  0.4742  0.2676  0.1942  6.6583  2.5464 4.9909  1.6615 1.667385       3.040482  
1 1 1 -4  31 1  o 63.146  1.8610 38.827  1.2644  37.108  1.7603  43.211  4.4879  60.865  1.4461 65.428  3.4296 -4.562523      3.722033  
1 1 1 -4  31 2  f 97.938  1.6689 95.135  2.0578  92.020  3.1932  100.781 5.7874  95.820  1.6663 100.055 2.8921 -4.234833      3.337747  
1 1 1 -4  31 3  o 78.625  1.5679 60.608  1.3371  58.583  1.8747  65.642  4.6619  76.494  1.2254 80.755  2.8865 -4.260529      3.135808  
1 1 1 -4  31 4  o 60.972  2.0947 37.992  1.7084  40.577  2.9397  34.406  4.0788  63.567  2.3123 58.377  3.4935 5.189545       4.189412  
1 1 1 -4  31 5  o 54.027  2.6110 30.783  1.7091  33.779  2.6907  25.566  4.6852  57.980  2.3204 50.075  4.6782 7.904938       5.222000  
1 1 1 -4  31 6  f 29.177  2.5883 8.7073  1.0448  9.2758  1.9126  8.0230  2.3027  30.290  3.1572 28.065  4.1024 2.224678       5.176631  
1 1 1 -4  31 7  o 17.527  1.8816 3.1726  0.4486  3.6427  0.8783  2.6817  0.9171  19.020  2.3088 16.034  2.9717 2.986250       3.763152  
1 1 1 -4  31 8  o 41.598  3.4222 17.702  1.8280  17.164  2.9022  18.619  4.9391  41.065  3.5336 42.130  5.8617 -1.064938      6.844436  
1 1 1 -4  31 9  o 9.2919  1.0580 0.8482  0.1288  0.4543  0.2142  1.4428  0.3233  6.5928  1.6311 11.991  1.3481 -5.398044      2.116075  
1 1 1 -4  31 10 o 46.542  1.9615 21.890  1.2837  25.214  2.7906  19.058  2.3772  49.785  2.8027 43.298  2.7451 6.486893       3.923067  
1 1 1 -4  31 11 o 66.842  2.9154 47.318  2.6766  42.964  5.9640  50.864  4.8559  63.564  4.6913 70.119  3.4626 -6.554913      5.830768  
1 1 1 -4  31 12 o 48.829  2.8600 25.122  1.9219  25.725  4.4531  24.665  3.3811  49.000  4.5440 48.658  3.4744 0.3422585      5.720036  
1 1 1 -4  31 13 o 16.488  1.0573 2.7366  0.2338  2.8048  0.5791  2.6904  0.3922  16.629  1.7413 16.347  1.1997 0.2821121      2.114511  
1 1 1 -4  31 14 o 12.241  1.0127 1.5071  0.1639  1.5662  0.4199  1.4692  0.2689  12.407  1.6920 12.075  1.1133 0.3315601      2.025424  
1 1 1 -4  31 15 o 24.755  1.6018 6.3168  0.5476  6.7680  1.2757  5.9774  0.9595  25.419  2.5093 24.091  1.9914 1.327972       3.203503  
1 1 1 -4  31 16 o 24.854  1.8534 6.6326  0.6384  6.3230  1.4104  6.8887  1.1664  24.125  2.9231 25.583  2.2797 -1.457560      3.706899  
1 1 1 -4  31 17 o 32.419  5.4242 20.855  2.4969  20.296  6.6122  21.195  4.0118  25.504  9.5749 39.333  5.0997 -13.82923      10.84833  
1 1 1 -4  31 18 o 9.7884  1.6134 1.1475  0.2242  0.6441  0.5690  1.4748  0.3699  7.7278  2.8240 11.849  1.5610 -4.121182      3.226734  
1 1 1 -4  31 19 o 5.9933  1.3505 0.3587  0.1193  0.6623  0.3445  0.1978  0.1825  7.4840  2.1734 4.5026  1.6039 2.981315       2.701080  
1 1 1 -4  32 1  o 34.917  2.3889 11.773  1.1085  19.639  2.8238  6.6897  1.8248  44.114  3.2005 25.720  3.5475 18.39433       4.777881  
1 1 1 -4  32 2  o 23.006  2.2530 5.3612  0.7293  4.9295  1.4935  5.7731  1.4252  22.084  3.3815 23.928  2.9781 -1.843718      4.505971  
1 1 1 -4  32 3  o 54.056  2.1730 30.154  1.5959  34.455  2.9081  24.924  3.5368  58.512  2.4851 49.599  3.5654 8.912586       4.346003  
1 1 1 -4  32 4  o 53.370  2.8656 31.974  1.6488  37.050  2.4776  21.876  4.9293  60.723  2.0401 46.017  5.3559 14.70575       5.731260  
1 1 1 -4  32 5  o 40.298  2.9459 16.637  1.6731  17.599  3.2747  15.632  3.4207  41.538  3.9418 39.058  4.3790 2.480301       5.891803  
1 1 1 -4  32 6  o 9.8626  1.4607 0.9537  0.1807  0.7747  0.2780  1.2864  0.5166  8.6412  1.6682 11.084  2.3983 -2.442870      2.921407  
1 1 1 -4  32 7  o 64.206  3.2195 42.634  2.9023  43.625  5.4829  41.520  6.1666  65.148  4.2081 63.264  4.8737 1.884007       6.439026  
1 1 1 -4  32 8  o 16.521  1.9129 2.6665  0.3860  2.2968  0.5835  3.3892  1.1406  15.098  1.9322 17.943  3.3019 -2.845006      3.825713  
1 1 1 -4  32 9  o 33.684  1.4885 10.840  0.5837  13.296  1.9220  9.7691  0.8382  36.176  2.6564 31.192  1.3436 4.984030       2.976908  
1 1 1 -4  32 10 o 15.988  1.0454 2.5723  0.2320  2.5734  0.5220  2.5714  0.4176  15.980  1.6334 15.996  1.3053 -0.1619244E-01 2.090875  
1 1 1 -4  32 11 o 45.547  2.4681 21.810  1.5218  20.335  3.5570  22.914  2.6599  43.868  4.0541 47.227  2.8161 -3.358536      4.936224  
1 1 1 -4  32 12 o 47.645  2.3185 23.037  1.4819  28.617  3.8559  19.553  2.4068  51.843  3.7188 43.446  2.7699 8.397301       4.637012  
1 1 1 -4  32 13 o 19.735  1.2810 3.9441  0.3555  4.3627  0.7748  3.5891  0.6568  20.685  1.8729 18.785  1.7481 1.899952       2.561961  
1 1 1 -4  32 14 f 23.292  1.2892 5.5366  0.4191  5.7142  0.9333  5.3918  0.7606  23.583  1.9787 23.001  1.6533 0.5821838      2.578463  
1 1 1 -4  32 15 o 23.153  1.7782 5.5429  0.5619  6.6083  1.3888  4.8189  0.9437  24.827  2.7969 21.479  2.1968 3.347624       3.556453  
1 1 1 -4  32 16 o 23.852  1.7992 6.1064  0.6010  6.2636  1.3136  5.9738  1.1077  24.004  2.7362 23.700  2.3370 0.3036118      3.598333  
1 1 1 -4  32 17 o 10.168  1.7085 1.0665  0.1991  1.4639  0.7029  0.9094  0.2777  10.984  3.0775 9.3513  1.4849 1.632856       3.417012  
1 1 1 -4  32 18 o 6.1658  1.3159 0.4035  0.1326  0.1125  0.3904  0.5531  0.2007  5.1954  2.1920 7.1362  1.4566 -1.940762      2.631802  
1 1 1 -4  32 19 o 8.6347  1.6832 0.9187  0.2037  1.0007  0.5263  0.8669  0.3323  8.6904  2.7252 8.5791  1.9763 0.1112976      3.366366  
1 1 1 -4  33 1  o 34.105  2.0089 11.361  0.9346  16.718  2.2874  7.6607  1.5804  40.679  2.8115 27.531  2.8701 13.14796       4.017726  
1 1 1 -4  33 2  o 57.428  1.2984 33.126  1.0541  31.682  2.0832  34.605  2.1338  56.159  1.8547 58.697  1.8177 -2.538315      2.596882  
1 1 1 -4  33 3  o 91.226  2.1236 83.748  2.6754  88.281  6.2150  80.322  4.6976  93.252  3.3324 89.200  2.6332 4.051819       4.247162  
1 1 1 -4  33 4  o 20.967  3.0495 4.6003  0.8647  5.5985  1.9678  3.8178  1.5425  22.985  4.4390 18.948  4.1823 4.036407       6.098902  
1 1 1 -4  33 5  o 32.999  2.6320 11.113  1.2261  11.440  2.5610  10.812  2.3521  33.445  3.8286 32.554  3.6126 0.8911057      5.263998  
1 1 1 -4  33 6  o 29.560  2.3388 8.9395  0.9746  9.4624  1.9126  8.3961  1.9873  30.474  3.1381 28.646  3.4687 1.827440       4.677572  
1 1 1 -4  33 7  o 29.534  2.5039 8.8631  0.9831  8.5043  1.6187  9.4183  2.5039  28.924  2.7982 30.145  4.1531 -1.221071      5.007807  
1 1 1 -4  33 8  o 35.159  3.2700 13.116  1.5132  13.609  2.5325  12.383  3.7595  36.362  3.4824 33.956  5.5359 2.406776       6.540075  
1 1 1 -4  33 9  o 26.562  2.2941 7.0055  0.7533  6.3576  1.1343  8.2863  2.2425  25.018  2.2670 28.107  3.9891 -3.089783      4.588275  
1 1 1 -4  33 10 o 8.1258  0.9220 0.6601  0.0882  0.7263  0.2645  0.6271  0.1322  8.3426  1.6437 7.9091  0.8361 0.4334888      1.844069  
1 1 1 -4  33 11 o 25.902  1.5011 6.3477  0.4881  8.8504  1.4828  5.1195  0.7277  29.315  2.5290 22.489  1.6179 6.826063       3.002260  
1 1 1 -4  33 12 o 7.9136  1.0578 0.6496  0.1127  0.7014  0.2535  0.6081  0.2029  8.1829  1.6060 7.6443  1.3773 0.5386558      2.115672  
1 1 1 -4  33 13 o 33.545  2.0358 11.844  0.9497  12.309  2.1421  11.474  1.7061  33.955  3.1543 33.135  2.5745 0.8202057      4.071587  
1 1 1 -4  33 14 o 24.932  1.6197 6.4496  0.5587  6.9723  1.2974  6.0543  0.9812  25.693  2.5248 24.170  2.0297 1.522406       3.239489  
1 1 1 -4  33 15 o 10.247  1.1086 1.1010  0.1540  0.8428  0.2994  1.3743  0.3170  8.8904  1.7463 11.603  1.3662 -2.712392      2.217174  
1 1 1 -4  33 16 o 13.120  1.3592 1.7225  0.2366  2.3943  0.6446  1.3329  0.3738  14.936  2.1578 11.305  1.6531 3.631365       2.718305  
1 1 1 -4  33 17 o 8.6152  1.7043 0.7733  0.1709  1.1222  0.6493  0.6487  0.2319  9.5059  3.0329 7.7245  1.5556 1.781364       3.408558  
1 1 1 -4  33 18 o 7.9468  1.5589 0.7022  0.1596  0.9765  0.4973  0.5726  0.2351  8.7717  2.6289 7.1219  1.6763 1.649792       3.117879  
1 1 1 -4  34 1  o 20.304  2.6213 4.1135  0.6419  3.6978  0.9650  4.9392  1.9168  19.133  2.5219 21.475  4.5962 -2.342054      5.242606  
1 1 1 -4  34 2  o 31.362  2.7153 9.5291  1.0794  17.286  2.9017  4.9349  1.7187  41.148  3.5259 21.575  4.1304 19.57310       5.430646  
1 1 1 -4  34 3  o 61.635  2.7998 39.230  2.3747  37.967  5.4102  40.218  4.2324  60.509  4.4705 62.761  3.3718 -2.252132      5.599545  
1 1 1 -4  34 4  o 58.160  2.3045 34.852  1.8697  40.885  3.7100  28.724  3.7693  63.397  2.9260 52.923  3.5611 10.47398       4.608987  
1 1 1 -4  34 5  o 52.559  2.7427 27.387  1.9220  34.693  5.0973  22.964  3.0853  57.724  4.4152 47.393  3.2550 10.33077       5.485337  
1 1 1 -4  34 6  o 49.341  3.0021 25.487  1.3480  25.637  1.7819  25.021  5.5356  50.452  1.7659 48.231  5.7386 2.221394       6.004165  
1 1 1 -4  34 7  o 31.337  2.4490 10.032  1.0034  9.6556  1.6205  10.644  2.6346  30.784  2.6321 31.891  4.1307 -1.107193      4.898025  
1 1 1 -4  34 8  o 7.9480  1.4991 0.5991  0.1486  0.4600  0.2156  0.9072  0.4776  6.6221  1.6357 9.2738  2.5126 -2.651683      2.998104  
1 1 1 -4  34 9  o 22.198  2.1353 5.3587  0.5816  6.0749  0.9701  4.2864  1.4526  24.478  1.9815 19.919  3.7830 4.558908       4.270521  
1 1 1 -4  34 10 o 34.267  3.1172 12.722  1.4274  12.317  2.3866  13.326  3.5519  34.125  3.4968 34.408  5.1614 -0.2830925     6.234383  
1 1 1 -4  34 11 o 26.515  2.0816 6.7741  0.7115  10.215  2.0874  4.9949  1.0795  31.033  3.3632 21.997  2.4538 9.035868       4.163186  
1 1 1 -4  34 12 o 22.515  1.4150 4.9931  0.4337  6.9448  1.0991  3.7212  0.7163  25.964  2.1166 19.065  1.8785 6.899002       2.829963  
1 1 1 -4  34 13 o 13.755  1.0580 1.8902  0.1944  2.1309  0.4993  1.7366  0.3184  14.414  1.7319 13.096  1.2158 1.318522       2.116048  
1 1 1 -4  34 14 o 4.3718  1.0722 0.1680  0.0728  0.2392  0.2136  0.1313  0.1103  5.0306  1.7408 3.7130  1.2522 1.317595       2.144346  
1 1 1 -4  34 15 o 31.347  3.1691 12.125  1.3167  16.849  3.5615  9.3535  2.0891  34.872  5.1065 27.821  3.7545 7.050531       6.338239  
1 1 1 -4  34 16 o 12.093  1.1994 1.5492  0.2043  1.5541  0.3901  1.5438  0.4291  12.148  1.6054 12.038  1.7825 0.1104860      2.398895  
1 1 1 -4  34 17 f 13.546  1.2786 1.9030  0.2238  2.5045  0.6338  1.5747  0.3459  14.889  2.1285 12.203  1.4172 2.686326       2.557144  
1 1 1 -4  34 18 o 11.904  2.6750 2.2277  0.4290  3.7551  1.4847  1.6071  0.6033  12.946  4.5782 10.862  2.7683 2.083977       5.350062  
1 1 1 -4  35 1  o 18.919  2.0814 3.2585  0.4851  5.1618  1.5614  2.4006  0.7038  22.431  3.4805 15.408  2.2837 7.022686       4.162816  
1 1 1 -4  35 2  f 79.307  3.4209 66.099  3.8363  66.600  7.6306  65.592  7.7152  79.646  4.7903 78.967  4.8851 0.6797409      6.841852  
1 1 1 -4  35 3  o 21.378  2.7303 4.8625  0.7778  5.2277  1.3832  4.3932  1.7773  22.627  3.0565 20.129  4.5250 2.497753       5.460553  
1 1 1 -4  35 4  f 29.481  2.5469 8.8029  1.0401  11.832  2.4052  6.4946  1.8327  33.882  3.5494 25.080  3.6537 8.801962       5.093853  
1 1 1 -4  35 5  o 27.703  2.2745 8.1309  0.7268  8.5944  1.0915  7.2071  2.1754  29.176  1.8705 26.231  4.1466 2.944735       4.548928  
1 1 1 -4  35 6  o 95.601  4.2987 100.786 5.3784  96.018  8.7372  108.420 13.991  94.841  4.6063 96.362  7.2594 -1.520981      8.597464  
1 1 1 -4  35 7  o 18.632  2.2039 3.5400  0.4845  3.3078  0.7265  4.0049  1.4543  18.062  2.0110 19.202  3.9224 -1.139545      4.407893  
1 1 1 -4  35 8  o 24.873  2.5872 6.3180  0.8785  5.2331  1.4662  7.9400  2.1920  22.413  3.2708 27.334  4.0096 -4.920904      5.174475  
1 1 1 -4  35 9  o 22.872  2.6119 5.5726  0.7822  5.3138  1.3132  5.9540  1.9347  22.618  2.9029 23.126  4.3429 -0.5078773     5.223765  
1 1 1 -4  35 10 o 9.6272  1.5117 0.9977  0.2010  1.1926  0.3548  0.7431  0.4637  10.838  1.6371 8.4164  2.5419 2.421556       3.023400  
1 1 1 -4  35 11 o 14.535  1.6598 2.1920  0.3032  2.0927  0.4835  2.3589  0.8128  14.329  1.6872 14.741  2.8588 -0.4121180     3.319572  
1 1 1 -4  35 12 o 19.279  1.7855 3.7588  0.4615  4.8765  1.2131  3.0726  0.7449  21.367  2.8388 17.191  2.1664 4.175917       3.571018  
1 1 1 -4  35 13 o 16.685  1.4911 2.7959  0.3235  3.4767  0.8967  2.4116  0.5060  18.062  2.4823 15.308  1.6528 2.754018       2.982233  
1 1 1 -4  35 14 o 17.960  1.3764 3.2655  0.3228  4.0124  0.8846  2.8364  0.5082  19.345  2.2865 16.575  1.5331 2.770117       2.752885  
1 1 1 -4  35 15 o 6.0288  1.1704 0.3964  0.1044  0.3106  0.2270  0.4695  0.1934  5.4701  1.7963 6.5874  1.5009 -1.117309      2.340795  
1 1 1 -4  35 16 o 14.324  1.7335 2.2823  0.3194  2.9491  0.8589  1.8874  0.5086  15.514  2.8759 13.133  1.9364 2.381234       3.467064  
1 1 1 -4  35 17 o 5.1864  1.0048 0.2980  0.0760  0.2771  0.1622  0.3164  0.1428  5.0162  1.5013 5.3565  1.3359 -0.3402562     2.009612  
1 1 1 -4  36 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -4  36 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -4  36 3  o 55.438  1.3160 31.053  1.0257  36.348  2.1446  26.200  1.9661  59.988  1.7875 50.888  1.9318 9.099987       2.631930  
1 1 1 -4  36 4  o 46.011  1.5159 21.332  1.3950  21.332  1.3950  ?       ?       46.011  1.5159 ?       ?      ?              ?         
1 1 1 -4  36 5  o 18.611  1.9633 3.3303  0.3781  2.9621  0.5177  4.3277  1.4023  17.143  1.5098 20.079  3.6247 -2.935396      3.926588  
1 1 1 -4  36 6  o 18.268  2.2463 3.2294  0.4662  2.7098  0.6648  4.4494  1.5606  16.336  2.0347 20.199  4.0055 -3.862896      4.492645  
1 1 1 -4  36 7  o 19.595  2.3756 4.2316  0.5899  4.7339  0.9975  3.5046  1.4435  21.488  2.3210 17.702  4.1458 3.786179       4.751298  
1 1 1 -4  36 8  o 27.875  2.6869 8.2810  1.0559  9.2905  2.1868  7.3384  2.0418  29.563  3.6986 26.188  3.8984 3.374685       5.373744  
1 1 1 -4  36 9  f 17.500  1.5646 3.1598  0.3864  3.3418  0.7655  2.9743  0.7802  18.030  2.1229 16.970  2.2989 1.060110       3.129140  
1 1 1 -4  36 10 o 19.015  2.5448 4.0459  0.6583  4.5537  1.2339  3.4652  1.4111  20.713  2.9786 17.317  4.1270 3.395803       5.089656  
1 1 1 -4  36 11 o 12.933  1.3044 1.6362  0.2112  1.4270  0.3187  2.0475  0.6266  11.854  1.3441 14.011  2.2359 -2.157214      2.608770  
1 1 1 -4  36 12 o 20.674  2.9247 5.1001  0.7710  5.0813  1.2465  5.1307  2.0214  21.607  2.8844 19.741  5.0889 1.866291       5.849493  
1 1 1 -4  36 13 f 7.0502  1.1175 0.5176  0.1031  0.6071  0.2684  0.4619  0.1673  7.4875  1.8097 6.6129  1.3115 0.8746414      2.234936  
1 1 1 -4  36 14 o 7.5224  0.9956 0.5372  0.0952  0.9010  0.2836  0.3533  0.1433  9.2954  1.5253 5.7495  1.2798 3.545906       1.991116  
1 1 1 -4  36 15 o 7.5691  1.2987 0.6286  0.1331  0.7341  0.3274  0.5563  0.2242  8.0271  2.0357 7.1112  1.6132 0.9158959      2.597415  
1 1 1 -4  36 16 o 4.4833  1.5311 0.2059  0.1649  0.2059  0.1649  ?       ?       4.4833  1.5311 ?       ?      ?              ?         
1 1 1 -4  37 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -4  37 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -4  37 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -4  37 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -4  37 5  o 20.864  1.6511 4.4089  0.6890  4.4089  0.6890  ?       ?       20.864  1.6511 ?       ?      ?              ?         
1 1 1 -4  37 6  o 9.3909  0.8346 0.8801  0.0948  0.8645  0.1430  0.9108  0.2813  9.2852  0.7700 9.4966  1.4811 -0.2113857     1.669264  
1 1 1 -4  37 7  o 17.549  2.1684 3.1618  0.7610  3.1618  0.7610  ?       ?       17.549  2.1684 ?       ?      ?              ?         
1 1 1 -4  37 8  o 17.863  2.5315 3.3255  0.9044  3.3255  0.9044  ?       ?       17.863  2.5315 ?       ?      ?              ?         
1 1 1 -4  37 9  o 17.622  1.9969 3.1965  0.7038  3.1965  0.7038  ?       ?       17.622  1.9969 ?       ?      ?              ?         
1 1 1 -4  37 10 o 6.8782  1.2267 0.4811  0.1103  0.4105  0.1721  0.6072  0.3074  6.2309  1.4133 7.5255  2.0055 -1.294600      2.453449  
1 1 1 -4  37 11 o 11.405  1.3941 1.4193  0.2088  1.6743  0.3778  1.1043  0.4669  12.789  1.4772 10.021  2.3647 2.767440       2.788138  
1 1 1 -4  37 12 o 10.737  1.4791 1.2761  0.2095  1.4561  0.3649  1.0335  0.4919  11.882  1.5355 9.5907  2.5284 2.291677       2.958145  
1 1 1 -4  37 13 o 16.163  2.1130 2.8214  0.6830  2.8214  0.6830  ?       ?       16.163  2.1130 ?       ?      ?              ?         
1 1 1 -4  37 14 o 13.959  1.9752 2.0207  0.3207  3.8234  1.0936  1.2727  0.4538  17.386  3.2653 10.531  2.2234 6.854346       3.950393  
1 1 1 -4  37 15 o 14.847  2.7537 2.7731  0.7870  2.7731  0.7870  ?       ?       14.847  2.7537 ?       ?      ?              ?         
1 1 1 -4  38 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -4  38 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -4  38 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -4  38 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -4  38 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -4  38 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -4  38 7  o 6.7186  1.3924 0.4741  0.1808  0.4741  0.1808  ?       ?       6.7186  1.3924 ?       ?      ?              ?         
1 1 1 -4  38 8  o 8.1109  0.8755 0.6620  0.1420  0.6620  0.1420  ?       ?       8.1109  0.8755 ?       ?      ?              ?         
1 1 1 -4  38 9  o 18.125  2.2254 3.4372  0.8067  3.4372  0.8067  ?       ?       18.125  2.2254 ?       ?      ?              ?         
1 1 1 -4  38 10 o 20.689  3.1479 4.7528  1.3025  4.7528  1.3025  ?       ?       20.689  3.1479 ?       ?      ?              ?         
1 1 1 -4  38 11 o 8.2338  1.2791 0.6935  0.2106  0.6935  0.2106  ?       ?       8.2338  1.2791 ?       ?      ?              ?         
1 1 1 -4  38 12 f 18.497  3.5396 4.2610  1.2627  4.2610  1.2627  ?       ?       18.497  3.5396 ?       ?      ?              ?         
1 1 1 -4  38 13 o 16.047  3.2569 3.2609  1.0089  3.2609  1.0089  ?       ?       16.047  3.2569 ?       ?      ?              ?         
1 1 1 -4  38 14 o 14.406  2.2256 2.3983  0.6413  2.3983  0.6413  ?       ?       14.406  2.2256 ?       ?      ?              ?         
1 1 1 -4  38 15 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -4  39 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -4  39 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -4  39 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -4  39 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -4  39 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -4  39 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -4  39 7  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -4  39 8  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -4  39 9  o 16.635  3.3432 3.1931  1.0731  3.1931  1.0731  ?       ?       16.635  3.3432 ?       ?      ?              ?         
1 1 1 -4  39 10 o 9.5196  1.1574 0.9244  0.2204  0.9244  0.2204  ?       ?       9.5196  1.1574 ?       ?      ?              ?         
1 1 1 -4  39 11 o 11.435  2.8185 1.5562  0.6413  1.5562  0.6413  ?       ?       11.435  2.8185 ?       ?      ?              ?         
1 1 1 -4  39 12 o 5.3958  1.2985 0.3143  0.1386  0.3143  0.1386  ?       ?       5.3958  1.2985 ?       ?      ?              ?         
1 1 1 -4  39 13 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -4  39 14 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -4  40 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -4  40 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -4  40 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -4  40 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -4  40 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -4  40 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -4  40 7  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -4  40 8  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -4  40 9  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -4  40 10 o 13.047  3.4868 2.1969  0.9276  2.1969  0.9276  ?       ?       13.047  3.4868 ?       ?      ?              ?         
1 1 1 -4  40 11 o 11.863  1.8743 1.5273  0.4447  1.5273  0.4447  ?       ?       11.863  1.8743 ?       ?      ?              ?         
1 1 1 -4  40 12 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -4  40 13 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -4  41 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -4  41 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -4  41 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -4  41 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -4  41 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -4  41 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -4  41 7  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -4  41 8  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -4  41 9  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -4  41 10 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -4  41 11 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -4  42 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -4  42 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -4  42 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -4  42 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -4  42 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -4  42 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -4  42 7  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -4  42 8  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -4  42 9  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -4  42 10 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -4  43 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -4  43 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -4  43 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -4  43 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -4  43 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -4  43 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -4  43 7  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -4  43 8  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -4  43 9  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -4  44 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -4  44 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -4  44 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -4  44 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -4  44 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -4  44 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -4  44 7  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -4  45 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -4  45 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -4  45 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -4  45 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  0  1  o 104.189 3.7060 109.077 7.7012  109.077 7.7012  109.077 7.7012  104.189 3.7060 104.189 3.7060 0.000000       0.000000  
1 1 1 -3  0  2  o 29.066  3.6572 8.8528  2.0713  8.8528  2.0713  8.8528  2.0713  29.066  3.6572 29.066  3.6572 0.000000       0.000000  
1 1 1 -3  0  3  o 239.346 2.4024 573.529 8.1210  590.930 16.767  557.184 15.749  242.859 3.4535 235.833 3.3406 0.000000       0.000000  
1 1 1 -3  0  4  o 240.359 2.4467 578.851 8.3098  563.680 16.281  594.668 16.973  237.145 3.4342 243.572 3.4858 0.000000       0.000000  
1 1 1 -3  0  5  o 197.906 3.4476 392.726 13.637  392.726 13.637  392.726 13.637  197.906 3.4476 197.906 3.4476 0.000000       0.000000  
1 1 1 -3  0  6  o 33.416  3.3961 11.692  1.4731  12.383  3.5136  11.193  2.5367  34.116  5.5084 32.717  3.9740 0.000000       0.000000  
1 1 1 -3  0  7  o 125.603 2.7825 157.063 4.8458  146.336 8.5793  170.985 11.135  120.751 3.5593 130.455 4.2779 0.000000       0.000000  
1 1 1 -3  0  8  o 248.339 2.6973 617.841 9.4511  621.327 18.306  614.121 19.538  249.077 3.6766 247.600 3.9478 0.000000       0.000000  
1 1 1 -3  0  9  o 286.373 2.9746 820.843 12.030  789.512 23.299  854.291 24.874  280.731 4.1518 292.015 4.2610 0.000000       0.000000  
1 1 1 -3  0  10 f 145.254 3.2584 211.918 6.6673  211.591 12.896  212.267 13.804  145.159 4.4511 145.348 4.7599 0.000000       0.000000  
1 1 1 -3  0  11 o 27.540  2.7880 8.0759  0.9862  7.5402  2.2291  8.5009  1.7688  26.445  4.5975 28.635  3.1553 0.000000       0.000000  
1 1 1 -3  0  12 o 44.017  1.9099 19.482  1.1071  20.233  2.8097  18.994  1.8269  44.617  3.1812 43.417  2.1146 0.000000       0.000000  
1 1 1 -3  0  13 o 112.167 3.1012 126.149 4.8419  134.208 10.849  119.654 8.7444  115.328 4.7208 109.006 4.0229 0.000000       0.000000  
1 1 1 -3  0  14 o 66.711  2.3266 45.160  2.0733  43.634  5.0156  46.235  3.5342  65.623  3.8491 67.799  2.6148 0.000000       0.000000  
1 1 1 -3  0  15 o 9.5238  2.1723 1.2106  0.2654  0.8467  0.7355  1.4161  0.4152  7.5651  3.8751 11.482  1.9642 0.000000       0.000000  
1 1 1 -3  0  16 o 74.726  2.3965 56.271  2.5054  55.020  4.6740  57.717  5.3999  73.869  3.1763 75.584  3.5895 0.000000       0.000000  
1 1 1 -3  0  17 o 16.520  2.6795 3.1025  0.4770  3.1943  1.3608  3.0530  0.7345  15.999  4.8798 17.041  2.2147 0.000000       0.000000  
1 1 1 -3  0  18 o 41.281  1.6670 16.915  0.9214  19.088  2.3214  15.484  1.5277  43.384  2.6969 39.177  1.9602 0.000000       0.000000  
1 1 1 -3  0  19 o 96.750  3.4395 96.020  4.4004  91.229  10.786  99.322  7.4331  94.346  5.7604 99.155  3.7600 0.000000       0.000000  
1 1 1 -3  0  20 o 18.665  2.1568 3.7974  0.4803  3.6211  1.1843  3.9176  0.8080  17.908  3.7540 19.422  2.1245 0.000000       0.000000  
1 1 1 -3  0  21 o 53.103  2.5001 29.363  1.6826  27.372  4.3789  30.605  2.7326  51.247  4.3319 54.958  2.4971 0.000000       0.000000  
1 1 1 -3  0  22 o 37.807  2.4124 14.467  0.9241  15.960  3.3938  13.908  1.2698  38.536  4.5077 37.078  1.7203 0.000000       0.000000  
1 1 1 -3  0  23 o 43.358  12.774 29.953  9.6159  29.953  9.6159  29.953  9.6159  43.358  12.774 43.358  12.774 0.000000       0.000000  
1 1 1 -3  0  24 f 5.4842  3.0929 0.4346  0.5112  0.4346  0.5112  0.4346  0.5112  5.4842  3.0929 5.4842  3.0929 0.000000       0.000000  
1 1 1 -3  0  25 o 4.2052  2.8152 -0.1122 0.6339  -0.1122 0.6339  -0.1122 0.6339  4.2052  2.8152 4.2052  2.8152 0.000000       0.000000  
1 1 1 -3  0  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  1  1  o 25.859  2.8060 0.0000  0.0000  ?       ?       6.6948  1.4512  ?       ?      25.859  2.8060 ?              ?         
1 1 1 -3  1  2  o 188.170 1.9736 354.284 5.0335  356.218 12.118  352.910 8.6101  188.568 3.2130 187.773 2.2927 0.7947388      3.947160  
1 1 1 -3  1  3  o 96.009  1.9037 93.186  2.4132  88.258  6.0197  96.484  4.0280  93.838  3.2075 98.180  2.0513 -4.341942      3.807333  
1 1 1 -3  1  4  o 106.612 2.2034 115.347 3.0921  107.618 7.7170  120.514 5.1593  103.532 3.7268 109.691 2.3517 -6.159111      4.406810  
1 1 1 -3  1  5  o 72.933  1.2389 53.247  1.2777  52.516  2.5653  53.972  2.5455  72.434  1.7708 73.432  1.7332 -0.9984894     2.477859  
1 1 1 -3  1  6  o 16.289  1.1871 2.6233  0.2703  3.2360  0.6073  2.1318  0.4872  17.982  1.6886 14.595  1.6691 3.386591       2.374297  
1 1 1 -3  1  7  o 194.475 2.1655 378.046 5.6730  382.805 13.883  374.758 9.5930  195.458 3.5514 193.492 2.4789 1.965775       4.330971  
1 1 1 -3  1  8  o 262.101 1.9156 687.327 7.0969  672.634 13.866  702.731 14.537  259.236 2.6745 264.966 2.7432 -5.730072      3.831161  
1 1 1 -3  1  9  o 99.734  1.6646 99.532  2.3476  97.433  4.6529  101.670 4.7382  98.672  2.3577 100.795 2.3504 -2.122742      3.329180  
1 1 1 -3  1  10 o 204.415 2.6320 418.691 7.6077  423.945 15.151  413.392 15.280  205.708 3.6827 203.123 3.7614 2.584534       5.264026  
1 1 1 -3  1  11 f 34.385  2.1558 10.935  0.8322  14.328  2.9355  9.5924  1.1615  37.807  3.8823 30.963  1.8756 6.843952       4.311619  
1 1 1 -3  1  12 o 148.579 2.8778 218.787 4.9396  213.800 7.2048  229.663 15.711  146.110 2.4656 151.047 5.2007 -4.936829      5.755571  
1 1 1 -3  1  13 o 61.203  1.8022 37.594  1.5570  35.001  3.1168  40.182  3.1111  59.087  2.6375 63.319  2.4567 -4.232319      3.604434  
1 1 1 -3  1  14 o 167.916 2.0167 283.339 4.7781  300.518 9.4533  265.781 9.6613  173.094 2.7307 162.738 2.9683 10.35544       4.033312  
1 1 1 -3  1  15 o 41.771  1.0348 17.467  0.6111  17.610  1.2423  17.329  1.2028  41.938  1.4811 41.604  1.4455 0.3342819      2.069561  
1 1 1 -3  1  16 o 44.151  1.1869 19.510  0.7366  19.748  1.5795  19.302  1.3803  44.399  1.7788 43.904  1.5720 0.4956512      2.373831  
1 1 1 -3  1  17 o 91.213  2.2391 83.685  2.8549  83.381  5.2432  84.047  6.2678  91.081  2.8783 91.346  3.4308 -0.2655029     4.478270  
1 1 1 -3  1  18 o 103.882 2.4085 108.833 3.5339  109.233 6.8802  108.411 7.2660  104.104 3.3045 103.660 3.5047 0.4432526      4.816958  
1 1 1 -3  1  19 o 58.461  1.2538 34.267  1.0365  34.030  2.0596  34.508  2.0868  58.258  1.7676 58.664  1.7786 -0.4062386     2.507535  
1 1 1 -3  1  20 o 96.460  2.6032 94.765  3.5485  100.342 7.2862  89.471  6.9174  99.229  3.6714 93.690  3.6916 5.538773       5.206464  
1 1 1 -3  1  21 o 19.502  1.1350 3.8163  0.3123  4.1408  0.6584  3.5235  0.5942  20.288  1.6228 18.717  1.5873 1.570669       2.269993  
1 1 1 -3  1  22 o 42.259  1.4305 18.102  0.8541  17.494  1.6548  18.751  1.7654  41.535  1.9920 42.983  2.0536 -1.448204      2.861002  
1 1 1 -3  1  23 o 18.290  1.4986 3.4026  0.3792  3.7117  0.8837  3.1702  0.6642  18.961  2.3303 17.619  1.8849 1.341553       2.997140  
1 1 1 -3  1  24 o 14.676  2.2900 2.3900  0.4576  1.9017  0.8108  3.0225  1.0504  12.987  3.1497 16.365  3.3250 -3.377932      4.579974  
1 1 1 -3  1  25 f 26.845  2.4428 8.4603  0.9118  8.4842  2.0167  8.4406  1.6642  26.442  3.8135 27.247  3.0538 -0.8058338     4.885517  
1 1 1 -3  1  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  2  1  o 154.650 1.6019 239.153 3.4904  243.483 7.3902  235.279 6.6143  155.969 2.3691 153.330 2.1569 2.638245       3.203884  
1 1 1 -3  2  2  o 93.349  1.5648 87.206  2.0655  85.315  4.0817  89.144  4.1817  92.324  2.2105 94.374  2.2155 -2.049202      3.129638  
1 1 1 -3  2  3  o 60.512  1.5078 36.124  1.1404  38.539  3.2538  34.820  1.7558  62.030  2.6227 58.993  1.4881 3.036980       3.015502  
1 1 1 -3  2  4  o 173.528 2.2857 301.970 5.3828  302.481 12.900  301.604 9.2373  173.568 3.7161 173.487 2.6622 0.8106995E-01  4.571305  
1 1 1 -3  2  5  o 96.773  1.9060 93.773  2.5724  94.709  5.7107  93.005  4.6809  97.192  2.9378 96.354  2.4290 0.8386841      3.811954  
1 1 1 -3  2  6  o 68.544  1.4928 47.266  1.3117  46.139  3.4893  47.945  2.1017  67.867  2.5707 69.221  1.5181 -1.354500      2.985520  
1 1 1 -3  2  7  o 175.561 1.9967 308.627 4.9561  311.367 9.8203  305.834 10.006  176.351 2.7843 174.771 2.8626 1.579956       3.993323  
1 1 1 -3  2  8  f 184.236 1.9891 339.848 5.1806  328.437 10.350  351.282 10.372  181.136 2.8571 187.336 2.7683 -6.199570      3.978238  
1 1 1 -3  2  9  o 157.087 2.0330 246.945 4.4894  248.433 9.6041  245.640 8.4298  157.520 3.0485 156.654 2.6906 0.8666534      4.066061  
1 1 1 -3  2  10 o 67.764  2.1307 45.915  2.0155  45.316  3.6729  46.644  4.4667  67.282  2.7295 68.246  3.2725 -0.9633331     4.261357  
1 1 1 -3  2  11 o 179.260 2.3689 321.911 6.0054  319.965 11.965  323.872 12.057  178.716 3.3476 179.803 3.3527 -1.087311      4.737833  
1 1 1 -3  2  12 o 161.124 2.1766 260.284 4.9563  264.020 9.7614  256.431 10.068  162.307 3.0071 159.941 3.1476 2.366592       4.353113  
1 1 1 -3  2  13 o 143.332 1.6270 205.946 3.2944  209.988 6.4660  201.748 6.7162  144.775 2.2331 141.889 2.3667 2.885529       3.253927  
1 1 1 -3  2  14 o 172.678 2.1117 300.810 4.8007  306.535 7.9403  292.057 12.141  174.898 2.2700 170.458 3.5614 4.440643       4.223305  
1 1 1 -3  2  15 o 59.112  1.5071 35.021  1.2583  37.736  2.5741  32.425  2.4617  61.354  2.0978 56.869  2.1644 4.485661       3.014147  
1 1 1 -3  2  16 o 62.863  1.4780 39.612  1.3139  39.180  2.6140  40.048  2.6419  62.518  2.0906 63.208  2.0899 -0.6893425     2.956020  
1 1 1 -3  2  17 o 39.011  1.2189 15.265  0.6714  14.416  1.3528  16.100  1.3328  37.932  1.7833 40.091  1.6622 -2.159420      2.437804  
1 1 1 -3  2  18 o 101.886 2.0950 103.260 2.8402  110.577 7.2566  98.554  4.6666  104.698 3.4655 99.074  2.3551 5.623901       4.190026  
1 1 1 -3  2  19 o 61.243  1.4520 37.611  1.2566  36.118  2.4370  39.201  2.5942  59.992  2.0311 62.494  2.0755 -2.502647      2.904027  
1 1 1 -3  2  20 o 34.829  1.2467 12.184  0.6138  12.156  1.2049  12.212  1.2510  34.792  1.7315 34.866  1.7940 -0.7426071E-01 2.493336  
1 1 1 -3  2  21 o 21.419  1.2548 4.6214  0.3785  4.0001  0.7315  5.2873  0.7842  19.922  1.8359 22.916  1.7109 -2.994051      2.509556  
1 1 1 -3  2  22 o 9.4481  1.4682 0.9488  0.1963  0.6104  0.4123  1.2563  0.3746  7.7436  2.4086 11.153  1.6795 -3.408953      2.936317  
1 1 1 -3  2  23 o 12.117  1.9768 1.4442  0.3033  2.3903  0.8971  0.9609  0.4583  14.777  3.1310 9.4574  2.4142 5.319281       3.953641  
1 1 1 -3  2  24 o 30.006  2.2607 9.7813  0.9447  10.370  2.1291  9.3118  1.6983  30.579  3.4814 29.433  2.8849 1.145288       4.521350  
1 1 1 -3  2  25 o 18.348  2.1887 3.8931  0.5493  4.4478  1.0977  3.3376  1.0993  20.003  2.7439 16.693  3.4106 3.309673       4.377352  
1 1 1 -3  2  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  3  1  o 151.748 1.5431 230.475 3.3100  230.157 6.7340  230.782 6.5100  151.643 2.2203 151.854 2.1435 -0.2102203     3.086175  
1 1 1 -3  3  2  f 40.933  1.1660 16.745  0.6728  16.371  1.2769  17.162  1.4220  40.450  1.5784 41.415  1.7168 -0.9648857     2.332084  
1 1 1 -3  3  3  o 90.999  1.4974 82.822  1.9170  81.569  3.6034  84.245  4.0959  90.270  1.9959 91.727  2.2326 -1.457031      2.994726  
1 1 1 -3  3  4  o 55.124  1.4070 30.697  1.0520  28.738  2.4661  32.154  1.8348  53.565  2.3020 56.682  1.6185 -3.116611      2.813981  
1 1 1 -3  3  5  o 40.225  1.9668 16.331  1.0681  15.563  2.5474  16.886  1.8392  39.388  3.2337 41.062  2.2396 -1.674263      3.933553  
1 1 1 -3  3  6  o 159.152 2.0064 250.510 4.3821  277.158 10.514  231.468 7.5135  166.277 3.1617 152.027 2.4711 14.25038       4.012828  
1 1 1 -3  3  7  o 228.268 2.0572 520.422 6.3294  528.932 15.489  514.541 10.703  229.794 3.3703 226.742 2.3602 3.051193       4.114495  
1 1 1 -3  3  8  f 153.271 2.0384 235.471 4.3076  232.792 9.8630  237.548 7.6477  152.476 3.2343 154.067 2.4819 -1.590729      4.076840  
1 1 1 -3  3  9  o 34.036  2.4480 11.279  1.1129  13.310  2.8986  10.014  1.8065  36.444  3.9768 31.628  2.8559 4.816645       4.896019  
1 1 1 -3  3  10 o 195.585 2.3137 383.180 6.3939  385.708 12.515  380.539 13.073  196.253 3.1884 194.918 3.3535 1.334534       4.627322  
1 1 1 -3  3  11 o 49.108  1.8693 24.061  1.2898  25.376  2.8039  22.941  2.3884  50.343  2.7848 47.872  2.4945 2.470825       3.738693  
1 1 1 -3  3  12 o 142.108 1.6270 202.211 3.2604  202.129 6.8169  202.286 6.2494  142.072 2.3991 142.143 2.1983 -0.7142639E-01 3.253932  
1 1 1 -3  3  13 o 89.767  2.2710 80.903  2.8829  79.775  5.7488  82.038  5.7829  89.138  3.2247 90.397  3.1986 -1.258560      4.542003  
1 1 1 -3  3  14 o 27.487  1.0483 7.5589  0.4073  7.8025  0.8323  7.3254  0.7978  27.920  1.4905 27.053  1.4744 0.8668003      2.096524  
1 1 1 -3  3  15 o 52.317  1.5086 26.679  1.0609  23.480  1.7357  31.710  2.7288  48.413  1.7926 56.220  2.4269 -7.807610      3.017131  
1 1 1 -3  3  16 o 46.041  1.2959 21.214  0.8411  20.767  1.5974  21.712  1.7764  45.532  1.7542 46.550  1.9080 -1.017914      2.591868  
1 1 1 -3  3  17 o 89.465  2.1668 80.518  2.7386  81.007  5.3492  80.005  5.6116  89.757  2.9798 89.173  3.1465 0.5848083      4.333520  
1 1 1 -3  3  18 o 53.807  1.3697 28.823  1.0320  26.511  1.8706  31.668  2.3020  51.426  1.8188 56.187  2.0485 -4.761555      2.739386  
1 1 1 -3  3  19 o 79.745  1.7660 64.248  1.9611  67.138  3.6217  60.835  4.2773  81.758  2.2149 77.733  2.7513 4.025162       3.532028  
1 1 1 -3  3  20 o 13.902  1.1903 1.8881  0.2279  2.6011  0.5456  1.3765  0.3915  16.095  1.6949 11.709  1.6716 4.385814       2.380554  
1 1 1 -3  3  21 o 7.3059  1.2154 0.5257  0.1195  0.8223  0.3102  0.3400  0.1943  8.8741  1.8107 5.7377  1.6216 3.136415       2.430722  
1 1 1 -3  3  22 o 22.097  1.7698 5.0091  0.5173  4.9160  1.2971  5.0708  0.8603  21.826  2.9715 22.369  1.9231 -0.5434895     3.539518  
1 1 1 -3  3  23 o 13.076  1.4903 1.7821  0.2548  1.7857  0.6216  1.7797  0.4317  12.920  2.4946 13.232  1.6312 -0.3116913     2.980535  
1 1 1 -3  3  24 o 49.853  3.6511 30.892  2.3977  29.341  5.7807  31.991  4.0972  46.627  6.1989 53.078  3.8596 -6.451618      7.302257  
1 1 1 -3  3  25 o 10.661  2.5369 1.3651  0.4531  1.4219  0.8589  1.3016  0.9592  10.853  3.4909 10.469  3.6821 0.3839235      5.073847  
1 1 1 -3  3  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  4  1  o 69.124  0.9469 47.796  0.9247  47.897  1.8990  47.701  1.8024  69.194  1.3722 69.054  1.3051 0.1402359      1.893712  
1 1 1 -3  4  2  o 179.881 1.8459 324.043 4.6953  331.496 9.4895  316.743 9.2936  181.928 2.6080 177.834 2.6130 4.094818       3.691829  
1 1 1 -3  4  3  o 160.393 1.6497 257.953 3.7319  249.748 7.6985  265.673 7.2431  157.904 2.4377 162.883 2.2234 -4.979141      3.299392  
1 1 1 -3  4  4  o 81.266  1.3265 66.121  1.5230  61.835  3.0025  70.533  3.0909  78.591  1.9102 83.941  1.8411 -5.349411      2.653028  
1 1 1 -3  4  5  o 42.477  1.9204 18.159  1.1260  18.704  2.0197  17.471  2.5447  43.214  2.3369 41.741  3.0482 1.472527       3.840896  
1 1 1 -3  4  6  f 126.714 1.7708 160.880 3.1683  163.997 6.1849  157.606 6.4961  127.979 2.4164 125.449 2.5892 2.530212       3.541555  
1 1 1 -3  4  7  o 146.876 2.1850 217.290 4.4193  206.162 10.007  226.091 7.9143  143.462 3.4877 150.291 2.6330 -6.828781      4.370017  
1 1 1 -3  4  8  o 146.287 2.5335 214.075 4.8973  215.606 12.454  213.082 8.0712  146.671 4.2455 145.904 2.7659 0.7668915      5.067017  
1 1 1 -3  4  9  o 164.833 3.1333 261.922 5.7937  300.350 19.690  245.900 8.2091  172.927 5.6932 156.739 2.6187 16.18776       6.266568  
1 1 1 -3  4  10 o 54.956  2.2619 29.601  1.6787  34.003  4.2367  26.712  2.7802  58.255  3.6363 51.656  2.6911 6.598934       4.523828  
1 1 1 -3  4  11 o 118.352 2.2329 139.999 3.6232  142.429 8.5070  138.197 6.3111  119.217 3.5679 117.486 2.6859 1.730598       4.465861  
1 1 1 -3  4  12 o 41.526  1.5092 17.254  0.8830  17.085  1.6775  17.442  1.8645  41.314  2.0302 41.738  2.2336 -0.4239655     3.018415  
1 1 1 -3  4  13 o 137.218 1.7327 188.997 3.3454  193.438 6.3780  184.098 7.0360  138.936 2.2953 135.500 2.5963 3.435516       3.465441  
1 1 1 -3  4  14 o 100.010 2.2971 100.244 3.1971  98.276  5.7604  102.699 7.1849  98.954  2.9106 101.066 3.5545 -2.112236      4.594171  
1 1 1 -3  4  15 o 49.144  1.3738 24.030  0.9194  25.282  2.2194  23.144  1.5698  50.215  2.2099 48.074  1.6327 2.141090       2.747577  
1 1 1 -3  4  16 o 34.219  1.3066 11.631  0.6274  13.673  1.3841  9.9381  1.1477  36.942  1.8733 31.497  1.8220 5.445057       2.613221  
1 1 1 -3  4  17 o 76.470  1.6925 58.685  1.8261  58.646  3.8002  58.722  3.5154  76.435  2.4859 76.506  2.2975 -0.7069397E-01 3.384988  
1 1 1 -3  4  18 o 65.731  1.4073 43.281  1.3063  41.652  2.5118  45.047  2.7219  64.447  1.9487 67.014  2.0308 -2.567368      2.814539  
1 1 1 -3  4  19 o 12.509  1.2117 1.5698  0.2142  1.4799  0.4254  1.6611  0.4313  12.147  1.7509 12.871  1.6755 -0.7238159     2.423386  
1 1 1 -3  4  20 o 6.9293  1.4034 0.4524  0.1472  0.7961  0.3614  0.2161  0.2485  8.7198  2.0955 5.1387  1.8672 3.581120       2.806721  
1 1 1 -3  4  21 o 28.686  1.0365 8.2862  0.4194  7.8322  0.8536  8.7247  0.8246  27.906  1.5294 29.467  1.3993 -1.560907      2.072918  
1 1 1 -3  4  22 o 40.623  2.3415 17.179  1.1531  17.156  3.3434  17.191  1.7602  40.136  4.1651 41.111  2.1408 -0.9742012     4.683058  
1 1 1 -3  4  23 o 35.022  1.9686 12.991  0.8837  12.309  2.3043  13.416  1.4335  33.863  3.4024 36.180  1.9811 -2.316940      3.937104  
1 1 1 -3  4  24 o 27.860  2.0280 8.2892  0.7075  8.5608  1.9627  8.1362  1.1062  27.695  3.5433 28.024  1.9737 -0.3284874     4.055948  
1 1 1 -3  4  25 o 12.423  2.0382 1.7420  0.3166  1.8406  0.9442  1.6923  0.4764  12.176  3.6170 12.670  1.8801 -0.4944954     4.076413  
1 1 1 -3  4  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  5  1  o 145.353 1.7224 211.494 3.5163  212.717 7.5570  210.429 6.5761  145.733 2.5928 144.974 2.2680 0.7590637      3.444775  
1 1 1 -3  5  2  o 39.488  1.3830 15.632  0.7707  14.689  1.5577  16.556  1.5254  38.306  2.0333 40.670  1.8753 -2.364876      2.766025  
1 1 1 -3  5  3  f 144.046 1.6226 207.937 3.3018  213.085 6.4932  202.611 6.7177  145.867 2.2257 142.224 2.3617 3.643448       3.245187  
1 1 1 -3  5  4  o 81.690  1.4046 66.760  1.6210  68.876  3.3549  64.781  3.1365  82.940  2.0225 80.440  1.9496 2.499855       2.809135  
1 1 1 -3  5  5  f 74.691  1.2293 55.850  1.2981  54.488  2.6090  57.199  2.5834  73.783  1.7680 75.599  1.7086 -1.815720      2.458694  
1 1 1 -3  5  6  o 260.315 1.9009 678.496 6.9969  685.679 14.183  671.502 13.810  261.671 2.7101 258.958 2.6664 2.713593       3.801878  
1 1 1 -3  5  7  o 195.600 1.7880 382.911 4.9457  384.058 9.9614  381.780 9.8222  195.890 2.5426 195.310 2.5145 0.5798035      3.575966  
1 1 1 -3  5  8  o 239.929 2.1756 578.819 7.1591  558.747 16.499  594.205 12.647  236.197 3.4926 243.660 2.5952 -7.462845      4.351223  
1 1 1 -3  5  9  o 131.411 2.1857 172.975 3.8159  172.607 9.5716  173.219 6.3459  131.262 3.6460 131.561 2.4118 -0.2989044     4.371482  
1 1 1 -3  5  10 o 193.175 2.1946 0.0000  0.0000  ?       ?       373.445 8.4788  ?       ?      193.175 2.1946 ?              ?         
1 1 1 -3  5  11 o 151.268 2.4994 229.474 4.7373  228.854 13.176  229.823 7.3967  151.018 4.3624 151.517 2.4409 -0.4989471     4.998847  
1 1 1 -3  5  12 o 25.869  1.4165 6.3176  0.4858  8.7899  1.3285  4.8922  0.7659  29.629  2.2419 22.110  1.7321 7.518873       2.833090  
1 1 1 -3  5  13 o 74.265  2.2991 55.593  2.3834  57.675  4.4213  53.157  5.1708  75.811  2.9160 72.719  3.5553 3.091782       4.598173  
1 1 1 -3  5  14 o 44.623  1.5323 19.745  0.9155  18.877  1.5179  21.064  2.3071  43.417  1.7480 45.829  2.5171 -2.411423      3.064521  
1 1 1 -3  5  15 o 111.431 3.1347 123.308 4.4196  117.507 6.8651  133.790 12.407  108.104 3.1752 114.758 5.4058 -6.653824      6.269328  
1 1 1 -3  5  16 o 114.710 1.6078 130.725 2.4029  137.229 6.3578  126.773 3.8629  116.914 2.7190 112.505 1.7168 4.409508       3.215615  
1 1 1 -3  5  17 o 195.757 2.7349 386.352 7.1675  388.610 17.721  384.819 12.035  195.911 4.5226 195.603 3.0765 0.3078918      5.469828  
1 1 1 -3  5  18 o 85.866  1.9715 74.302  2.3733  76.059  4.4493  72.294  5.0864  86.996  2.5572 84.736  3.0013 2.259987       3.942984  
1 1 1 -3  5  19 o 93.128  2.0837 87.476  2.7404  87.062  5.3106  87.918  5.6621  92.924  2.8575 93.331  3.0334 -0.4070663     4.167317  
1 1 1 -3  5  20 f 20.560  1.2793 4.1963  0.3678  3.5100  0.6605  5.0587  0.8301  18.689  1.7671 22.431  1.8504 -3.741917      2.558671  
1 1 1 -3  5  21 o 18.380  1.2677 3.3977  0.3206  3.4706  0.7457  3.3427  0.5625  18.534  2.0117 18.227  1.5431 0.3061905      2.535380  
1 1 1 -3  5  22 o 9.9783  1.6680 1.1016  0.2355  0.5255  0.6164  1.4578  0.3811  7.9423  2.9349 12.014  1.5858 -4.071916      3.335918  
1 1 1 -3  5  23 o 10.628  2.0425 1.0737  0.2596  1.7861  0.9121  0.7904  0.3628  12.658  3.4916 8.5982  2.1203 4.060107       4.084961  
1 1 1 -3  5  24 o 30.953  1.8920 10.077  0.7864  11.130  1.9760  9.3807  1.3063  31.945  3.0928 29.961  2.1801 1.984707       3.783935  
1 1 1 -3  5  25 o 14.647  1.8286 2.4019  0.3539  2.3775  0.8402  2.4196  0.6115  14.217  3.0432 15.076  2.0282 -0.8588600     3.657108  
1 1 1 -3  5  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  6  1  o 111.020 1.4222 123.355 2.2297  122.251 4.3127  124.536 4.6163  110.509 1.9513 111.530 2.0695 -1.020691      2.844390  
1 1 1 -3  6  2  o 189.594 1.6914 359.714 4.5146  353.820 8.5172  366.362 9.6068  187.960 2.2657 191.229 2.5119 -3.269638      3.382727  
1 1 1 -3  6  3  o 134.415 1.6142 180.779 3.0652  188.369 6.3526  173.702 5.9234  137.136 2.3162 131.695 2.2489 5.441177       3.228347  
1 1 1 -3  6  4  o 68.385  1.2534 46.868  1.1226  47.069  1.8356  46.551  2.8905  68.588  1.3381 68.182  2.1197 0.4061737      2.506706  
1 1 1 -3  6  5  o 85.267  1.3675 72.775  1.6407  72.785  3.4832  72.766  3.1018  85.268  2.0425 85.267  1.8189 0.1487732E-02  2.734988  
1 1 1 -3  6  6  o 266.598 1.9135 711.510 7.2123  705.787 14.193  717.424 14.664  265.512 2.6727 267.684 2.7391 -2.171967      3.827009  
1 1 1 -3  6  7  o 140.649 1.7428 197.941 3.4659  192.651 6.8433  203.369 7.0224  138.745 2.4662 142.552 2.4631 -3.807327      3.485505  
1 1 1 -3  6  8  o 87.498  1.7103 76.611  2.1157  76.286  4.1677  76.946  4.2971  87.310  2.3867 87.685  2.4503 -0.3754578     3.420580  
1 1 1 -3  6  9  f 103.881 2.3310 107.903 3.3816  109.888 7.4877  106.267 6.1666  104.738 3.5745 103.024 2.9928 1.713814       4.661973  
1 1 1 -3  6  10 o 227.749 2.3913 515.164 6.8960  536.422 19.121  503.172 10.786  231.288 4.1337 224.210 2.4053 7.078125       4.782548  
1 1 1 -3  6  11 o 211.561 3.3732 445.328 7.6837  460.230 26.643  439.289 10.798  213.673 6.2346 209.449 2.5777 4.224625       6.746460  
1 1 1 -3  6  12 o 85.847  3.2308 69.202  2.9446  86.211  10.983  62.971  4.0232  92.409  5.9427 79.285  2.5372 13.12374       6.461677  
1 1 1 -3  6  13 o 167.426 3.0579 281.176 6.9913  273.836 12.040  291.341 16.673  165.020 3.6480 169.832 4.9086 -4.811722      6.115730  
1 1 1 -3  6  14 o 116.121 1.8012 135.174 2.9366  136.768 6.3342  133.796 5.4747  116.734 2.7131 115.508 2.3698 1.225655       3.602335  
1 1 1 -3  6  15 f 145.756 1.8733 213.508 3.8466  218.433 7.3869  208.156 8.0262  147.542 2.5033 143.971 2.7874 3.571579       3.746516  
1 1 1 -3  6  16 o 45.652  1.3871 20.890  0.8949  19.866  1.7806  21.925  1.7992  44.524  1.9996 46.779  1.9231 -2.254463      2.774281  
1 1 1 -3  6  17 o 43.946  1.4835 19.350  0.9169  19.587  1.9593  19.142  1.7235  44.192  2.2169 43.700  1.9720 0.4913940      2.967017  
1 1 1 -3  6  18 o 48.778  1.1284 23.840  0.7783  23.858  1.5710  23.822  1.5425  48.796  1.6097 48.760  1.5817 0.3586960E-01  2.256788  
1 1 1 -3  6  19 o 8.3246  1.7645 0.6962  0.2251  0.5447  0.4253  0.8666  0.4783  7.5092  2.4587 9.1401  2.5316 -1.630949      3.529038  
1 1 1 -3  6  20 o 57.423  1.7753 33.398  1.4350  34.725  2.7622  31.963  2.9866  58.650  2.3548 56.196  2.6573 2.453381       3.550521  
1 1 1 -3  6  21 o 32.153  1.9087 10.938  0.7748  9.0080  1.9804  12.179  1.2728  29.566  3.3491 34.740  1.8318 -5.174644      3.817336  
1 1 1 -3  6  22 o 10.290  1.7224 1.1517  0.2575  0.6266  0.6075  1.5381  0.4471  8.2650  2.9279 12.315  1.8151 -4.049790      3.444870  
1 1 1 -3  6  23 o 8.9745  1.7594 0.7742  0.1995  1.2331  0.6441  0.5684  0.2890  10.631  2.9346 7.3179  1.9418 3.313277       3.518890  
1 1 1 -3  6  24 o 8.9169  1.8868 0.8558  0.2489  0.8239  0.6391  0.8762  0.4077  8.8692  3.0140 8.9646  2.2705 -0.9533882E-01 3.773504  
1 1 1 -3  6  25 o 22.183  2.0134 5.5875  0.6253  5.2970  1.3229  5.8478  1.1856  21.404  3.0904 22.963  2.5816 -1.558945      4.026842  
1 1 1 -3  6  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  7  1  o 47.921  1.3160 22.988  0.8919  23.089  1.7863  22.888  1.7812  48.027  1.8597 47.816  1.8626 0.2103271      2.632038  
1 1 1 -3  7  2  o 128.343 1.5467 164.959 2.8072  163.564 5.5993  166.360 5.6297  127.799 2.1907 128.887 2.1840 -1.088272      3.093324  
1 1 1 -3  7  3  o 120.175 1.6749 144.717 2.8424  142.861 5.8390  146.478 5.5387  119.417 2.4448 120.933 2.2900 -1.515846      3.349768  
1 1 1 -3  7  4  o 88.979  1.5245 79.203  1.9161  76.564  3.6983  82.041  3.9762  87.445  2.1146 90.514  2.1965 -3.069176      3.048950  
1 1 1 -3  7  5  o 144.507 2.0589 210.394 4.0111  216.079 6.8738  202.428 9.6312  146.910 2.3394 142.103 3.3888 4.807144       4.117893  
1 1 1 -3  7  6  f 143.350 1.7755 205.368 3.5941  216.449 7.5035  195.180 6.8984  147.054 2.5513 139.646 2.4700 7.407913       3.551036  
1 1 1 -3  7  7  o 173.622 2.0358 301.426 4.9749  307.560 10.609  296.010 9.3677  175.274 3.0265 171.970 2.7237 3.303772       4.071571  
1 1 1 -3  7  8  o 221.076 2.1142 489.046 6.3863  491.132 15.067  487.512 11.085  221.446 3.4019 220.705 2.5112 0.7412415      4.228354  
1 1 1 -3  7  9  o 98.727  3.4577 92.041  4.2611  119.004 12.857  78.676  6.3733  108.832 5.9070 88.622  3.5958 20.21050       6.915346  
1 1 1 -3  7  10 f 96.117  2.1389 93.209  2.8419  86.645  6.3113  98.585  5.1697  92.997  3.3933 99.236  2.6048 -6.238594      4.277733  
1 1 1 -3  7  11 o 66.369  2.1112 43.946  1.8704  45.141  4.6892  43.153  3.1116  67.091  3.4947 65.647  2.3699 1.443558       4.222472  
1 1 1 -3  7  12 o 244.907 2.7070 601.586 8.2775  605.394 23.209  599.476 12.866  245.225 4.7322 244.588 2.6302 0.6371613      5.414046  
1 1 1 -3  7  13 o 157.347 3.2667 248.071 6.8873  240.825 11.487  258.920 17.200  154.743 3.7116 159.952 5.3767 -5.208832      6.533365  
1 1 1 -3  7  14 o 19.247  1.4359 3.6601  0.3854  4.3338  0.8847  3.1399  0.6830  20.792  2.1274 17.702  1.9292 3.090218       2.871819  
1 1 1 -3  7  15 o 46.796  1.1486 21.803  0.7415  20.969  1.2985  22.914  1.7283  45.766  1.4186 47.825  1.8069 -2.058628      2.297277  
1 1 1 -3  7  16 o 42.797  1.1232 18.352  0.6787  18.709  1.3243  17.976  1.3922  43.227  1.5319 42.367  1.6430 0.8595963      2.246375  
1 1 1 -3  7  17 f 45.174  1.2649 20.407  0.8063  19.408  1.5355  21.511  1.6980  44.014  1.7443 46.334  1.8324 -2.319443      2.529891  
1 1 1 -3  7  18 o 101.896 2.0824 104.538 2.9992  109.717 6.0822  99.499  5.9171  104.393 2.9131 99.398  2.9764 4.994682       4.164779  
1 1 1 -3  7  19 o 15.261  1.2629 2.3335  0.2717  2.4285  0.5759  2.2486  0.5144  15.553  1.8515 14.970  1.7180 0.5828199      2.525744  
1 1 1 -3  7  20 f 55.583  1.5824 31.231  1.2366  31.976  2.3485  30.404  2.6117  56.317  2.0851 54.848  2.3809 1.469147       3.164815  
1 1 1 -3  7  21 o 62.282  2.6595 40.690  2.2359  38.445  5.2874  42.335  3.8740  60.343  4.3812 64.221  3.0162 -3.878376      5.318995  
1 1 1 -3  7  22 o 50.020  2.2658 26.252  1.5447  25.947  3.6281  26.479  2.6899  49.409  3.6715 50.631  2.6563 -1.222641      4.531681  
1 1 1 -3  7  23 o 11.197  1.9046 1.3196  0.2683  1.4697  0.7926  1.2427  0.4056  11.538  3.2795 10.857  1.9376 0.6807718      3.809142  
1 1 1 -3  7  24 o 28.267  2.1779 8.8166  0.8275  8.4984  1.9731  9.0465  1.4252  27.352  3.6069 29.182  2.4418 -1.830072      4.355726  
1 1 1 -3  7  25 o 14.268  1.7766 2.2884  0.3494  2.1202  0.7073  2.4526  0.6904  13.553  2.7049 14.982  2.3042 -1.429073      3.553291  
1 1 1 -3  7  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  8  1  o 143.366 1.6214 205.844 3.2870  209.212 6.6433  202.545 6.5061  144.526 2.2983 142.206 2.2876 2.320572       3.242724  
1 1 1 -3  8  2  o 114.412 1.5051 130.908 2.4235  128.142 4.5562  134.051 5.1772  113.131 2.0137 115.693 2.2375 -2.562225      3.010190  
1 1 1 -3  8  3  o 44.840  1.3044 20.104  0.8254  19.553  1.5790  20.707  1.7294  44.198  1.7863 45.481  1.9012 -1.282368      2.608720  
1 1 1 -3  8  4  o 145.809 1.9212 212.692 3.8710  210.580 6.8664  215.421 8.8734  145.013 2.3675 146.605 3.0263 -1.592697      3.842318  
1 1 1 -3  8  5  o 216.079 2.0071 470.617 5.9073  487.788 10.336  447.713 13.787  220.756 2.3411 211.401 3.2608 9.355316       4.014137  
1 1 1 -3  8  6  o 119.956 1.6699 143.363 2.8183  155.393 6.1037  133.043 5.2360  124.608 2.4492 115.305 2.2705 9.302406       3.339711  
1 1 1 -3  8  7  o 314.984 2.6671 994.932 11.858  1027.64 23.205  960.747 24.251  320.306 3.6223 309.662 3.9158 10.64352       5.334244  
1 1 1 -3  8  8  o 96.909  1.7912 92.482  2.2276  100.025 6.1118  88.156  3.5051  99.949  3.0575 93.869  1.8670 6.079857       3.582430  
1 1 1 -3  8  9  o 85.637  2.2095 73.408  2.6277  73.167  4.7299  73.710  5.9122  85.491  2.7663 85.782  3.4460 -0.2913208     4.419017  
1 1 1 -3  8  10 o 131.104 1.7459 172.093 3.1420  171.731 7.3072  172.365 5.5122  130.965 2.7897 131.242 2.1000 -0.2767181     3.491810  
1 1 1 -3  8  11 o 104.082 2.6981 109.337 3.6943  111.608 6.1081  105.860 9.3486  105.537 2.8938 102.628 4.5546 2.908409       5.396153  
1 1 1 -3  8  12 o 35.176  1.2808 12.363  0.6313  12.701  1.3812  12.078  1.1629  35.615  1.9390 34.737  1.6739 0.8785591      2.561607  
1 1 1 -3  8  13 o 26.327  1.8927 7.1416  0.5447  6.4867  1.7786  7.4307  0.7852  25.406  3.5004 27.248  1.4409 -1.841923      3.785379  
1 1 1 -3  8  14 o 52.324  1.5292 27.394  1.1295  25.373  2.1605  29.608  2.3668  50.306  2.1473 54.341  2.1777 -4.034920      3.058366  
1 1 1 -3  8  15 o 124.266 1.9892 155.102 3.4508  155.182 7.6070  155.035 6.3158  124.245 3.0613 124.287 2.5408 -0.4250336E-01 3.978347  
1 1 1 -3  8  16 o 54.047  1.3679 29.350  1.0416  26.867  2.1061  31.781  2.0609  51.773  2.0340 56.321  1.8296 -4.548847      2.735783  
1 1 1 -3  8  17 o 73.971  1.6754 54.853  1.7501  53.193  3.3662  56.651  3.6452  72.812  2.3116 75.130  2.4259 -2.317192      3.350900  
1 1 1 -3  8  18 o 49.523  1.1669 24.576  0.8161  26.667  1.6694  22.576  1.5964  51.586  1.6181 47.461  1.6819 4.124950       2.333850  
1 1 1 -3  8  19 o 79.010  1.7178 62.665  1.8981  60.393  3.4574  65.432  4.2085  77.473  2.2314 80.548  2.6125 -3.075279      3.435676  
1 1 1 -3  8  20 o 29.955  1.3415 8.4196  0.5297  6.1429  0.8255  12.496  1.4781  24.716  1.6701 35.194  2.0999 -10.47805      2.683059  
1 1 1 -3  8  21 o 9.7349  1.3979 1.0117  0.1893  0.5684  0.3816  1.4481  0.3757  7.4819  2.3154 11.988  1.5668 -4.505968      2.795755  
1 1 1 -3  8  22 f 42.014  1.5479 18.145  0.8526  17.581  2.1649  18.511  1.4064  41.273  2.6227 42.755  1.6448 -1.481861      3.095766  
1 1 1 -3  8  23 o 27.962  1.5134 7.8746  0.5552  8.9783  1.4807  7.2125  0.8882  29.324  2.5247 26.601  1.6695 2.723232       3.026714  
1 1 1 -3  8  24 o 14.260  1.6642 2.1916  0.3236  1.7270  0.6236  2.6928  0.6727  12.495  2.5832 16.026  2.0989 -3.530689      3.328453  
1 1 1 -3  8  25 o 15.503  1.6864 2.7532  0.3374  2.2124  0.7650  3.1800  0.6037  13.659  2.8892 17.347  1.7402 -3.687923      3.372816  
1 1 1 -3  8  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  9  1  f 107.492 1.7286 116.008 2.5997  118.951 4.8380  112.590 5.6192  108.985 2.2196 105.998 2.6506 2.987030       3.457208  
1 1 1 -3  9  2  o 80.064  1.2587 64.112  1.4210  63.088  2.7080  65.243  2.9898  79.395  1.7054 80.733  1.8516 -1.338112      2.517335  
1 1 1 -3  9  3  o 136.316 1.6444 186.021 3.1691  181.886 6.2197  190.316 6.4612  134.773 2.3075 137.858 2.3434 -3.085022      3.288769  
1 1 1 -3  9  4  o 93.012  1.5829 86.362  2.0706  82.873  3.8593  90.400  4.4677  90.996  2.1206 95.028  2.3507 -4.032715      3.165859  
1 1 1 -3  9  5  o 54.829  1.3968 30.454  1.0345  27.871  2.4290  32.370  1.8018  52.773  2.3013 56.884  1.5837 -4.111332      2.793619  
1 1 1 -3  9  6  o 164.617 1.4483 271.620 3.3553  280.544 6.4274  261.873 7.0197  167.456 1.9191 161.777 2.1696 5.678558       2.896559  
1 1 1 -3  9  7  o 184.468 1.6644 340.220 4.2931  344.055 9.4365  337.018 7.8764  185.410 2.5448 183.526 2.1459 1.883881       3.328744  
1 1 1 -3  9  8  o 362.786 1.8312 1316.68 9.2268  1323.26 20.759  1311.42 16.609  363.565 2.8549 362.007 2.2940 1.558533       3.662412  
1 1 1 -3  9  9  o 65.413  2.0878 42.312  1.6479  44.520  4.9380  41.206  2.4732  66.652  3.7043 64.174  1.9270 2.478043       4.175555  
1 1 1 -3  9  10 o 92.209  1.4204 85.024  1.8480  86.623  3.8679  83.561  3.5388  93.037  2.0787 91.382  1.9363 1.654297       2.840777  
1 1 1 -3  9  11 o 188.479 1.7470 356.205 4.5704  351.888 10.243  359.683 8.2524  187.415 2.7328 189.543 2.1769 -2.128036      3.493917  
1 1 1 -3  9  12 o 158.728 2.9031 252.807 5.5805  256.026 16.414  251.149 8.4550  159.196 5.1553 158.260 2.6712 0.9365387      5.806237  
1 1 1 -3  9  13 o 72.094  2.0239 52.149  2.0548  52.126  4.3376  52.171  3.9045  72.066  3.0094 72.122  2.7069 -0.5608368E-01 4.047707  
1 1 1 -3  9  14 o 93.973  1.8157 86.862  1.9125  93.287  6.3775  84.110  2.7316  96.290  3.3116 91.655  1.4902 4.635841       3.631451  
1 1 1 -3  9  15 o 80.762  2.1314 64.546  2.3861  56.968  4.1568  74.757  5.6016  75.317  2.7596 86.207  3.2489 -10.89055      4.262704  
1 1 1 -3  9  16 o 21.583  1.5520 4.5173  0.4519  5.5960  1.1628  3.8316  0.7391  23.613  2.4623 19.553  1.8900 4.059635       3.104042  
1 1 1 -3  9  17 o 63.173  2.0530 39.965  1.8235  37.465  3.3795  42.896  3.9606  61.052  2.7677 65.294  3.0329 -4.241409      4.105932  
1 1 1 -3  9  18 o 65.681  1.7284 42.819  1.5571  47.038  3.7335  39.800  2.6712  68.385  2.7298 62.977  2.1208 5.408691       3.456770  
1 1 1 -3  9  19 o 79.498  1.8932 64.067  2.1073  60.207  4.4804  67.495  3.9785  77.162  2.9032 81.835  2.4308 -4.672539      3.786492  
1 1 1 -3  9  20 o 69.916  2.4409 50.359  2.3433  48.053  5.3458  52.160  4.1721  68.240  3.9169 71.592  2.9138 -3.352577      4.881859  
1 1 1 -3  9  21 o 35.480  1.6977 12.910  0.7476  12.533  2.0839  13.121  1.1657  34.893  2.9862 36.067  1.6160 -1.174343      3.395425  
1 1 1 -3  9  22 o 35.087  1.5868 12.431  0.7744  14.197  1.7900  11.085  1.3650  37.197  2.4061 32.978  2.0695 4.218777       3.173673  
1 1 1 -3  9  23 o 25.977  1.6394 7.1407  0.5361  6.5036  1.4226  7.5259  0.8602  24.767  2.8720 27.186  1.5820 -2.418798      3.278847  
1 1 1 -3  9  24 o 6.4805  1.6779 0.3701  0.1940  0.3038  0.5089  0.4109  0.3136  6.5931  2.6085 6.3679  2.1114 0.2252169      3.355890  
1 1 1 -3  9  25 o 14.869  1.7948 2.4930  0.3618  1.7524  0.6527  3.4145  0.8120  12.169  2.7467 17.569  2.3109 -5.399624      3.589503  
1 1 1 -3  9  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  10 1  o 158.459 1.5586 251.967 3.4597  244.163 7.4321  258.764 6.4730  156.142 2.3799 160.776 2.0130 -4.634583      3.117115  
1 1 1 -3  10 2  o 38.646  1.2615 14.876  0.6837  15.900  1.5049  14.022  1.2531  39.859  1.8878 37.434  1.6737 2.424446       2.522918  
1 1 1 -3  10 3  o 23.974  1.5696 5.7032  0.5262  5.1890  0.9473  6.3458  1.1839  22.770  2.0801 25.177  2.3511 -2.407629      3.139220  
1 1 1 -3  10 4  o 36.960  1.6549 13.651  0.8635  13.049  1.6529  14.310  1.8081  36.109  2.2888 37.812  2.3909 -1.703289      3.309863  
1 1 1 -3  10 5  o 92.904  1.6544 86.438  2.1712  81.848  4.3471  91.019  4.3378  90.436  2.4034 95.372  2.2742 -4.936234      3.308794  
1 1 1 -3  10 6  o 107.110 1.8623 114.848 2.7571  114.632 6.2855  115.017 4.9116  107.009 2.9369 107.211 2.2906 -0.2019577     3.724576  
1 1 1 -3  10 7  o 116.432 1.8848 133.805 3.0066  148.788 7.2563  123.204 5.1337  121.906 2.9762 110.958 2.3134 10.94881       3.769526  
1 1 1 -3  10 8  o 289.555 2.3232 838.026 9.2986  852.825 21.328  826.587 16.486  291.767 3.6550 287.344 2.8687 4.423340       4.646373  
1 1 1 -3  10 9  f 117.516 2.3903 139.303 3.7490  133.474 9.1870  143.322 6.3337  115.383 3.9811 119.649 2.6468 -4.266617      4.780641  
1 1 1 -3  10 10 o 175.221 2.0566 307.475 5.0113  308.600 11.220  306.566 9.0562  175.478 3.1969 174.964 2.5880 0.5131989      4.113139  
1 1 1 -3  10 11 o 82.485  1.6366 68.016  1.9017  70.440  4.0493  65.869  3.5856  83.863  2.4142 81.107  2.2104 2.756180       3.273291  
1 1 1 -3  10 12 o 107.920 2.3594 117.026 3.5797  116.672 7.6305  117.340 6.7432  107.735 3.5413 108.105 3.1188 -0.3707047     4.718884  
1 1 1 -3  10 13 o 107.910 2.3146 115.943 3.2740  121.774 8.5645  112.335 5.3001  109.980 3.8936 105.840 2.5038 4.140198       4.629222  
1 1 1 -3  10 14 o 131.517 2.7387 173.495 4.4274  177.367 12.771  171.440 6.7767  132.339 4.8250 130.695 2.5926 1.643539       5.477457  
1 1 1 -3  10 15 o 16.226  1.3642 2.6492  0.3086  2.5210  0.6717  2.7582  0.5709  15.858  2.1178 16.594  1.7202 -0.7360344     2.728437  
1 1 1 -3  10 16 o 9.5220  2.1016 0.8573  0.3369  0.3297  0.7674  1.2700  0.6004  8.0179  3.1934 11.026  2.7328 -3.008086      4.203132  
1 1 1 -3  10 17 o 100.360 2.5374 101.569 3.5900  103.528 7.5679  99.801  6.8300  101.241 3.7376 99.480  3.4329 1.761772       5.074830  
1 1 1 -3  10 18 o 73.831  1.9941 55.179  2.0377  52.056  4.5309  57.731  3.7032  71.862  3.1525 75.799  2.4428 -3.936554      3.988167  
1 1 1 -3  10 19 o 50.533  1.6004 25.954  1.1127  23.854  2.4935  27.646  2.0095  48.620  2.5643 52.447  1.9157 -3.827171      3.200890  
1 1 1 -3  10 20 o 16.814  1.7420 3.0213  0.3795  1.8419  0.7571  4.2067  0.7610  13.194  2.9446 20.434  1.8621 -7.239338      3.483983  
1 1 1 -3  10 21 o 27.069  1.7626 6.8681  0.4980  9.0040  1.9165  6.1181  0.6729  29.480  3.2504 24.657  1.3645 4.823660       3.525214  
1 1 1 -3  10 22 o 32.095  1.5041 10.502  0.6279  10.613  1.6410  10.434  1.0169  32.081  2.5576 32.110  1.5835 -0.2861404E-01 3.008161  
1 1 1 -3  10 23 o 38.621  2.2126 16.172  1.1205  15.423  2.8008  16.672  1.8677  37.258  3.7586 39.983  2.3356 -2.724949      4.425162  
1 1 1 -3  10 24 o 12.449  1.7504 1.7111  0.2992  1.3666  0.6252  2.0274  0.5739  10.994  2.8279 13.904  2.0636 -2.910657      3.500806  
1 1 1 -3  10 25 o 10.706  1.8900 1.3716  0.2920  0.9890  0.5842  1.7541  0.5839  9.0773  2.8749 12.334  2.4542 -3.256663      3.779918  
1 1 1 -3  10 26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  11 1  o 146.033 1.5092 213.509 3.1150  204.317 6.2074  222.769 6.2527  142.875 2.1723 149.192 2.0955 -6.316650      3.018315  
1 1 1 -3  11 2  o 94.576  1.6517 89.521  2.2060  89.235  4.2754  89.825  4.5577  94.423  2.2640 94.729  2.4057 -0.3061829     3.303453  
1 1 1 -3  11 3  o 60.450  1.2235 36.555  1.0366  36.517  1.9235  36.600  2.2481  60.418  1.5918 60.483  1.8585 -0.6462860E-01 2.447007  
1 1 1 -3  11 4  o 172.848 1.9195 299.438 4.6257  295.057 10.197  303.075 8.4661  171.673 2.9700 174.023 2.4325 -2.350021      3.838947  
1 1 1 -3  11 5  o 260.034 1.8645 676.535 6.8541  691.052 14.003  662.617 13.425  262.763 2.6646 257.305 2.6089 5.458130       3.729091  
1 1 1 -3  11 6  o 137.134 1.5288 187.747 2.9069  191.850 6.6117  184.528 5.1878  138.459 2.3876 135.809 1.9100 2.649933       3.057544  
1 1 1 -3  11 7  o 201.710 1.9050 407.150 5.2372  408.028 12.426  406.511 9.0524  201.867 3.0779 201.553 2.2457 0.3150635      3.810009  
1 1 1 -3  11 8  o 100.533 1.8973 100.124 2.4864  105.734 6.5861  96.722  3.9943  102.748 3.2050 98.317  2.0313 4.431099       3.794505  
1 1 1 -3  11 9  o 128.336 1.5430 164.735 2.7827  166.226 5.9711  163.434 5.2112  128.874 2.3167 127.799 2.0388 1.074806       3.086050  
1 1 1 -3  11 10 o 68.056  2.2201 46.365  2.1229  47.374  4.5762  45.492  3.9598  68.736  3.3288 67.377  2.9385 1.359100       4.440284  
1 1 1 -3  11 11 f 121.376 1.8009 147.731 3.0586  146.292 6.6561  148.954 5.6592  120.808 2.7548 121.944 2.3204 -1.136230      3.601864  
1 1 1 -3  11 12 o 104.746 2.2948 107.632 2.9984  119.313 8.6777  101.464 4.5814  108.871 3.9853 100.621 2.2766 8.250069       4.589698  
1 1 1 -3  11 13 o 122.405 1.6292 150.138 2.8124  152.640 5.9090  147.865 5.3666  123.363 2.3950 121.446 2.2095 1.917686       3.258477  
1 1 1 -3  11 14 o 53.710  1.4702 28.985  1.1104  30.168  2.1253  27.690  2.3254  54.869  1.9367 52.551  2.2125 2.318222       2.940428  
1 1 1 -3  11 15 o 69.101  1.7851 48.020  1.7386  44.825  3.5429  51.098  3.4141  66.827  2.6508 71.374  2.3917 -4.546959      3.570238  
1 1 1 -3  11 16 o 106.861 2.3970 115.395 3.5374  111.715 7.9959  118.315 6.3440  105.232 3.7992 108.490 2.9238 -3.257866      4.793980  
1 1 1 -3  11 17 o 110.824 3.1629 124.378 4.3151  125.605 12.350  123.720 6.6325  110.789 5.5738 110.858 2.9914 -0.6822968E-01 6.325853  
1 1 1 -3  11 18 o 38.663  2.0670 15.605  0.8219  13.872  2.8701  16.301  1.1517  36.989  3.8797 40.336  1.4277 -3.347511      4.134054  
1 1 1 -3  11 19 f 73.686  3.0337 57.616  2.8596  47.781  7.1552  64.164  4.7631  67.780  5.2782 79.592  2.9922 -11.81159      6.067390  
1 1 1 -3  11 20 o 32.371  1.6527 10.094  0.6562  12.396  2.0045  8.9734  0.9755  34.878  2.8736 29.864  1.6332 5.014069       3.305323  
1 1 1 -3  11 21 o 21.631  1.3038 4.6212  0.3562  5.1634  1.0117  4.3266  0.5497  22.525  2.2457 20.737  1.3253 1.788433       2.607651  
1 1 1 -3  11 22 o 7.2769  1.6880 0.4901  0.1772  0.7242  0.5391  0.3754  0.2640  8.4526  2.7680 6.1012  1.9327 2.351439       3.375952  
1 1 1 -3  11 23 o 10.483  1.6207 1.1723  0.2252  1.2741  0.5567  1.1031  0.3781  10.776  2.6075 10.190  1.9256 0.5862799      3.241492  
1 1 1 -3  11 24 o 17.096  1.6928 3.2304  0.3562  2.8841  0.9153  3.4510  0.5832  15.912  2.9863 18.281  1.5951 -2.369039      3.385600  
1 1 1 -3  11 25 o 25.167  2.7868 8.5527  0.9583  7.7752  1.9557  9.2997  1.8790  23.310  4.3566 27.024  3.4765 -3.713598      5.573675  
1 1 1 -3  11 26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  12 1  o 60.015  1.0560 36.032  0.8954  35.953  1.8378  36.107  1.7460  59.950  1.5328 60.080  1.4531 -0.1294823     2.112068  
1 1 1 -3  12 2  o 179.461 1.8907 322.132 4.7913  314.828 9.2289  330.019 9.9646  177.352 2.6019 181.571 2.7440 -4.219086      3.781435  
1 1 1 -3  12 3  o 274.011 1.7340 751.281 6.6156  752.578 14.738  750.224 12.004  274.204 2.6874 273.818 2.1919 0.3864746      3.467957  
1 1 1 -3  12 4  o 197.941 1.5193 390.953 4.2073  404.598 9.2915  379.662 7.6889  201.079 2.3104 194.802 1.9735 6.277405       3.038543  
1 1 1 -3  12 5  o 184.868 1.6576 341.837 4.3058  344.477 9.2386  339.532 8.0643  185.528 2.4898 184.208 2.1889 1.319931       3.315191  
1 1 1 -3  12 6  o 152.070 1.6440 231.189 3.4969  234.107 7.6794  228.750 6.4206  152.940 2.5106 151.199 2.1232 1.741623       3.288043  
1 1 1 -3  12 7  o 268.672 2.1555 721.841 7.9970  730.047 18.364  715.511 14.166  269.981 3.4010 267.363 2.6491 2.618591       4.311037  
1 1 1 -3  12 8  o 115.109 2.9866 132.902 4.6590  132.788 11.195  132.984 7.9802  115.012 4.8667 115.206 3.4635 -0.1939545     5.973290  
1 1 1 -3  12 9  o 216.590 2.1552 468.126 6.3936  482.356 15.111  457.690 11.083  219.380 3.4441 213.801 2.5918 5.579071       4.310356  
1 1 1 -3  12 10 o 208.427 1.9226 436.523 5.5991  419.987 12.131  450.698 10.399  204.714 2.9629 212.139 2.4509 -7.425064      3.845210  
1 1 1 -3  12 11 o 174.284 2.1225 304.337 5.1395  308.848 11.584  300.739 9.2383  175.382 3.3025 173.187 2.6672 2.194885       4.245014  
1 1 1 -3  12 12 o 111.407 2.2684 125.126 3.4763  120.892 7.9458  128.418 6.1801  109.662 3.6228 113.152 2.7309 -3.490089      4.536820  
1 1 1 -3  12 13 o 55.768  1.4314 31.180  1.1275  31.447  2.1969  30.899  2.3161  56.017  1.9609 55.519  2.0858 0.4974785      2.862840  
1 1 1 -3  12 14 o 45.411  1.1798 20.587  0.7343  20.199  1.2756  21.114  1.7303  44.918  1.4199 45.904  1.8846 -0.9867592     2.359655  
1 1 1 -3  12 15 o 36.156  1.2627 13.095  0.6455  13.133  1.3072  13.059  1.2754  36.207  1.8052 36.106  1.7662 0.1007690      2.525461  
1 1 1 -3  12 16 o 67.767  2.0529 46.237  1.9615  48.360  3.8259  44.003  4.0252  69.384  2.7571 66.151  3.0424 3.232483       4.105840  
1 1 1 -3  12 17 o 108.085 3.0786 116.532 4.5798  134.398 10.994  103.777 7.8496  114.897 4.7845 101.272 3.8755 13.62440       6.157173  
1 1 1 -3  12 18 o 36.348  1.9574 13.369  0.9990  12.535  2.0917  14.131  1.9124  35.237  2.9681 37.459  2.5527 -2.222389      3.914823  
1 1 1 -3  12 19 o 43.398  1.9705 19.355  1.0536  18.114  2.9376  20.049  1.6428  42.143  3.4853 44.653  1.8395 -2.509335      3.940930  
1 1 1 -3  12 20 o 27.918  1.5675 7.8945  0.5567  7.8814  1.5079  7.9023  0.8826  27.814  2.7108 28.022  1.5748 -0.2085857     3.134995  
1 1 1 -3  12 21 o 31.916  1.4926 10.313  0.6047  10.532  1.6547  10.187  0.9530  32.051  2.5814 31.781  1.4993 0.2692986      2.985203  
1 1 1 -3  12 22 o 34.011  1.6418 12.087  0.7736  10.565  1.6542  13.423  1.4533  31.838  2.5978 36.183  2.0082 -4.344975      3.283523  
1 1 1 -3  12 23 o 11.371  1.4906 1.3319  0.2019  1.4966  0.6037  1.2491  0.3033  11.659  2.6486 11.083  1.3683 0.5764370      2.981200  
1 1 1 -3  12 24 o 33.139  2.6852 13.300  1.2357  13.086  2.7161  13.478  2.2672  32.224  4.2143 34.053  3.3289 -1.828453      5.370469  
1 1 1 -3  12 25 o 16.607  2.0066 3.3051  0.4065  3.2923  1.0941  3.3127  0.6469  15.719  3.5619 17.494  1.8489 -1.774433      4.013214  
1 1 1 -3  13 1  o 216.344 1.4279 469.492 4.2966  456.647 9.5120  480.075 7.8362  213.626 2.2263 219.061 1.7886 -5.435928      2.855788  
1 1 1 -3  13 2  o 82.467  1.1424 67.679  1.3130  71.554  2.9623  64.595  2.3581  84.574  1.7513 80.360  1.4672 4.213333       2.284712  
1 1 1 -3  13 3  o 99.064  1.2284 98.273  1.6883  97.286  3.7932  99.065  3.0425  98.611  1.9233 99.517  1.5286 -0.9058533     2.456800  
1 1 1 -3  13 4  o 168.059 1.3345 280.977 3.0098  291.093 7.4823  274.169 5.0351  170.562 2.1934 165.556 1.5207 5.006348       2.669007  
1 1 1 -3  13 5  o 238.681 1.9325 570.471 6.4158  568.203 14.316  572.312 11.626  238.226 3.0048 239.136 2.4308 -0.9097748     3.864904  
1 1 1 -3  13 6  o 158.008 1.9185 249.570 4.2755  257.948 9.0117  242.007 8.1352  160.522 2.8070 155.494 2.6159 5.028366       3.836963  
1 1 1 -3  13 7  o 120.352 1.8923 144.979 3.1708  145.257 7.0656  144.753 5.7522  120.443 2.9332 120.260 2.3916 0.1826935      3.784577  
1 1 1 -3  13 8  o 93.289  1.5804 86.960  2.0008  87.938  4.8121  86.263  3.4247  93.726  2.5671 92.853  1.8442 0.8733139      3.160834  
1 1 1 -3  13 9  o 84.841  1.6782 73.023  1.9094  66.928  4.5584  77.416  3.2858  81.733  2.7886 87.949  1.8680 -6.215958      3.356433  
1 1 1 -3  13 10 o 113.063 1.5200 127.999 2.3273  128.005 5.6045  127.994 3.9801  113.041 2.4790 113.085 1.7598 -0.4376984E-01 3.040082  
1 1 1 -3  13 11 o 69.578  1.8603 50.154  1.6483  42.324  4.2098  55.193  2.7089  64.915  3.2425 74.241  1.8244 -9.325478      3.720574  
1 1 1 -3  13 12 o 198.384 2.0233 396.115 5.5048  386.778 12.735  403.224 9.6956  196.218 3.2452 200.550 2.4173 -4.332047      4.046572  
1 1 1 -3  13 13 o 91.600  1.5509 84.283  1.9928  81.950  4.2587  86.335  3.7453  90.388  2.3558 92.812  2.0177 -2.424530      3.101758  
1 1 1 -3  13 14 f 100.861 1.7982 101.497 2.3261  99.745  3.6917  104.480 6.2880  99.777  1.8500 101.945 3.0840 -2.167747      3.596314  
1 1 1 -3  13 15 o 133.335 1.8304 178.407 3.4464  175.895 6.6565  181.104 7.1467  132.377 2.5142 134.292 2.6609 -1.915390      3.660814  
1 1 1 -3  13 16 o 69.349  1.6737 48.252  1.6408  46.276  3.2250  50.298  3.3402  67.903  2.3747 70.794  2.3591 -2.891228      3.347344  
1 1 1 -3  13 17 o 39.741  1.2245 15.838  0.6876  15.471  1.3963  16.195  1.3547  39.284  1.7771 40.197  1.6850 -0.9136467     2.448971  
1 1 1 -3  13 18 o 37.540  1.5827 14.264  0.6911  13.938  2.1273  14.421  1.0236  37.147  2.8634 37.933  1.3493 -0.7862129     3.165349  
1 1 1 -3  13 19 o 9.3538  1.4062 0.8996  0.1773  0.7619  0.3109  1.0822  0.4123  8.5331  1.8730 10.175  2.0979 -1.641414      2.812325  
1 1 1 -3  13 20 o 22.019  1.5182 4.9827  0.4304  4.6254  1.1141  5.2075  0.7014  21.296  2.6158 22.742  1.5420 -1.445601      3.036490  
1 1 1 -3  13 21 o 9.1113  1.8395 0.8691  0.2430  0.9043  0.5831  0.8441  0.4166  9.3089  2.8582 8.9136  2.3164 0.3953934      3.678979  
1 1 1 -3  13 22 o 15.892  1.4897 2.5174  0.3091  2.9804  0.8409  2.2484  0.4887  16.922  2.4848 14.862  1.6439 2.059294       2.979375  
1 1 1 -3  13 23 o 13.003  1.6792 1.8487  0.2957  1.2450  0.5852  2.4654  0.5978  10.582  2.7429 15.424  1.9379 -4.841518      3.358405  
1 1 1 -3  13 24 o 28.310  1.8208 8.8563  0.7263  9.8247  1.4744  7.9161  1.4315  29.952  2.4612 26.667  2.6839 3.284607       3.641581  
1 1 1 -3  13 25 o 7.5550  1.7374 0.6432  0.2023  0.8558  0.5187  0.5074  0.3315  8.3957  2.7140 6.7144  2.1698 1.681322       3.474748  
1 1 1 -3  14 1  o 70.760  1.6477 50.088  1.6483  48.324  3.2381  51.917  3.3575  69.492  2.3298 72.029  2.3307 -2.536835      3.295449  
1 1 1 -3  14 2  o 148.731 1.4093 221.633 2.8952  218.815 6.5910  223.841 5.1633  147.878 2.2285 149.585 1.7259 -1.707474      2.818699  
1 1 1 -3  14 3  o 114.581 1.3268 131.285 2.1196  132.001 4.7044  130.697 3.8579  114.861 2.0479 114.302 1.6876 0.5589142      2.653619  
1 1 1 -3  14 4  o 55.513  1.4889 30.721  1.0998  31.405  2.7719  30.272  1.8231  56.017  2.4741 55.010  1.6571 1.007206       2.977787  
1 1 1 -3  14 5  o 151.650 1.7380 230.089 3.6573  230.850 8.2491  229.482 6.5704  151.862 2.7160 151.439 2.1693 0.4231262      3.475985  
1 1 1 -3  14 6  o 54.577  1.8477 29.771  1.3839  30.132  3.2354  29.502  2.4183  54.858  2.9489 54.296  2.2270 0.5618553      3.695324  
1 1 1 -3  14 7  o 102.959 2.0690 106.699 2.8540  103.242 6.9611  109.101 4.8373  101.512 3.4287 104.406 2.3166 -2.894218      4.137946  
1 1 1 -3  14 8  o 117.439 1.9854 138.964 3.1418  133.447 7.5479  142.898 5.3820  115.398 3.2704 119.481 2.2522 -4.082741      3.970899  
1 1 1 -3  14 9  o 115.151 1.4543 132.768 2.3287  132.434 5.2046  133.038 4.2143  115.008 2.2627 115.295 1.8276 -0.2872467     2.908599  
1 1 1 -3  14 10 o 91.617  1.5705 85.311  1.9195  77.693  4.6229  90.721  3.2825  88.037  2.6256 95.198  1.7241 -7.160912      3.141013  
1 1 1 -3  14 11 o 54.338  1.7818 29.664  1.3462  29.019  2.9890  30.194  2.4493  53.784  2.7787 54.893  2.2310 -1.108871      3.563513  
1 1 1 -3  14 12 o 117.178 1.8972 138.225 3.0818  134.307 6.8948  141.391 5.5725  115.620 2.9816 118.735 2.3466 -3.115334      3.794315  
1 1 1 -3  14 13 o 20.819  1.1967 4.3403  0.3523  4.2071  0.6948  4.4774  0.7145  20.495  1.6951 21.143  1.6896 -0.6482391     2.393384  
1 1 1 -3  14 14 o 97.176  1.4874 94.974  2.0016  97.441  3.6133  91.911  4.4875  98.623  1.8319 95.729  2.3438 2.894173       2.974779  
1 1 1 -3  14 15 o 40.510  1.3214 16.429  0.7562  15.379  1.4646  17.548  1.5634  39.174  1.8694 41.846  1.8680 -2.671570      2.642773  
1 1 1 -3  14 16 o 82.139  2.0080 67.976  2.3261  64.502  4.7562  71.300  4.5524  80.060  2.9704 84.219  2.7027 -4.159271      4.016001  
1 1 1 -3  14 17 o 47.024  1.6647 22.323  1.0346  21.670  2.5968  22.756  1.7198  46.407  2.7978 47.641  1.8049 -1.234070      3.329468  
1 1 1 -3  14 18 o 78.041  2.0980 61.708  2.2805  60.830  5.0425  62.434  4.1636  77.440  3.2557 78.643  2.6471 -1.202682      4.196068  
1 1 1 -3  14 19 o 16.656  1.5361 2.9183  0.3339  1.8294  0.6520  4.0610  0.6842  13.220  2.5573 20.091  1.7026 -6.870976      3.072218  
1 1 1 -3  14 20 o 7.5305  1.7670 0.5124  0.1884  0.6785  0.6159  0.4393  0.2714  8.5187  2.9550 6.5424  1.9382 1.976369       3.533931  
1 1 1 -3  14 21 o 31.092  1.4902 9.8884  0.6423  9.6437  1.4369  10.086  1.1614  30.670  2.3425 31.514  1.8428 -0.8438129     2.980432  
1 1 1 -3  14 22 o 45.410  7.2101 36.401  4.3773  36.310  11.448  36.458  7.0873  38.130  12.756 52.690  6.7254 -14.55988      14.42018  
1 1 1 -3  14 23 o 25.629  1.8504 6.9228  0.6364  7.8372  1.6122  6.3264  1.0515  26.708  3.0182 24.550  2.1417 2.158297       3.700826  
1 1 1 -3  14 24 o 11.744  1.8177 1.5822  0.2837  1.4692  0.7144  1.6566  0.4704  11.005  3.1089 12.483  1.8843 -1.478556      3.635363  
1 1 1 -3  14 25 o 10.973  2.4274 1.7146  0.4222  1.4901  0.8429  1.9399  0.8459  10.204  3.4612 11.742  3.4043 -1.537647      4.854795  
1 1 1 -3  15 1  o 224.561 2.2845 504.943 7.2534  502.783 14.310  507.163 14.710  224.078 3.1930 225.045 3.2681 -0.9667206     4.569008  
1 1 1 -3  15 2  o 121.454 1.9760 147.469 3.0172  148.374 8.3733  146.959 4.7170  121.713 3.4398 121.196 1.9460 0.5163727      3.952085  
1 1 1 -3  15 3  o 211.324 2.4038 451.305 6.5411  431.026 17.139  463.822 10.578  207.372 4.1323 215.277 2.4569 -7.905472      4.807581  
1 1 1 -3  15 4  o 73.933  1.1025 54.584  1.1250  55.429  2.5910  53.935  1.9883  74.435  1.7405 73.432  1.3539 1.003540       2.205034  
1 1 1 -3  15 5  o 113.370 2.0823 126.806 3.1136  137.499 8.1320  120.171 5.0454  117.159 3.4705 109.581 2.3021 7.577995       4.164646  
1 1 1 -3  15 6  o 298.787 1.7442 893.859 7.1682  891.828 16.575  895.406 12.630  298.448 2.7769 299.125 2.1112 -0.6771545     3.488340  
1 1 1 -3  15 7  o 211.958 1.9346 451.599 5.7422  426.331 12.231  473.961 10.824  206.324 2.9640 217.592 2.4872 -11.26826      3.869286  
1 1 1 -3  15 8  o 149.749 2.0541 225.578 4.1007  220.301 10.138  229.162 6.8859  148.214 3.4202 151.285 2.2758 -3.071518      4.108176  
1 1 1 -3  15 9  o 106.639 1.6233 113.973 2.4211  112.928 5.2798  114.857 4.4716  106.174 2.4864 107.105 2.0875 -0.9307022     3.246505  
1 1 1 -3  15 10 o 59.020  1.8889 34.861  1.5728  36.905  3.3213  33.022  2.9875  60.656  2.7379 57.385  2.6030 3.271160       3.777782  
1 1 1 -3  15 11 o 36.715  1.3475 13.484  0.6986  12.999  1.3416  14.011  1.4574  36.028  1.8619 37.403  1.9483 -1.374443      2.694907  
1 1 1 -3  15 12 o 94.229  1.4640 89.454  1.9258  83.782  4.1428  94.382  3.5986  91.401  2.2663 97.057  1.8539 -5.655724      2.927969  
1 1 1 -3  15 13 o 141.719 1.7126 201.244 3.4273  193.062 6.5822  210.132 7.1505  138.727 2.3724 144.711 2.4706 -5.983505      3.425215  
1 1 1 -3  15 14 o 33.739  1.3038 11.315  0.6173  10.106  1.1266  12.781  1.3654  31.763  1.7734 35.715  1.9116 -3.951380      2.607521  
1 1 1 -3  15 15 o 169.196 2.3320 288.421 5.5689  296.819 10.869  279.597 11.420  171.768 3.1638 166.624 3.4270 5.143906       4.664082  
1 1 1 -3  15 16 o 61.872  1.8345 38.659  1.5544  37.213  3.5908  39.762  2.7410  60.801  2.9530 62.944  2.1774 -2.142723      3.668899  
1 1 1 -3  15 17 o 34.005  1.4317 11.556  0.6513  11.880  1.6253  11.339  1.0869  34.378  2.3639 33.632  1.6159 0.7459259      2.863461  
1 1 1 -3  15 18 o 73.122  2.2607 54.176  2.3204  55.245  5.0206  53.257  4.3146  73.722  3.4051 72.523  2.9746 1.199524       4.521404  
1 1 1 -3  15 19 o 14.274  1.5241 2.1482  0.2725  1.8466  0.6808  2.3496  0.4545  13.258  2.6613 15.291  1.4861 -2.032722      3.048132  
1 1 1 -3  15 20 o 17.833  1.8619 2.9774  0.3949  4.1781  1.3055  2.4566  0.5662  20.080  3.2507 15.586  1.8165 4.494020       3.723799  
1 1 1 -3  15 21 o 20.663  1.5346 4.5575  0.4167  3.2987  0.9361  5.5673  0.7510  17.874  2.6186 23.453  1.6010 -5.579168      3.069242  
1 1 1 -3  15 22 o 20.541  1.6673 4.3636  0.4175  4.5125  1.2144  4.2856  0.6362  20.568  2.9521 20.514  1.5508 0.5397606E-01  3.334630  
1 1 1 -3  15 23 o 16.395  2.0141 2.9764  0.3963  2.9369  1.1110  2.9982  0.6159  15.784  3.5981 17.006  1.8109 -1.221883      4.028101  
1 1 1 -3  15 24 o 11.105  1.8815 1.4175  0.2756  1.6269  0.7252  1.2891  0.4447  11.489  3.0888 10.722  2.1494 0.7677116      3.763066  
1 1 1 -3  15 25 o 13.820  2.8565 3.0865  0.5938  2.8386  1.1547  3.3490  1.2224  13.222  4.0146 14.418  4.0647 -1.196409      5.713030  
1 1 1 -3  16 1  o 199.663 2.8233 399.439 7.9702  393.667 15.687  405.400 16.203  198.201 3.9572 201.125 4.0280 -2.924408      5.646651  
1 1 1 -3  16 2  o 57.985  1.6731 33.434  1.1833  34.338  3.4640  32.966  1.7971  58.564  2.9574 57.406  1.5653 1.157425       3.346121  
1 1 1 -3  16 3  o 303.089 1.8830 923.028 7.2533  906.235 19.618  932.880 11.508  300.820 3.2608 305.357 1.8844 -4.537048      3.766093  
1 1 1 -3  16 4  o 139.016 2.2743 193.193 4.0456  194.948 10.914  192.159 6.4287  139.466 3.9126 138.566 2.3197 0.8995209      4.548615  
1 1 1 -3  16 5  o 176.745 2.4579 311.250 5.5085  319.568 15.171  306.509 8.6489  178.503 4.2494 174.987 2.4713 3.515839       4.915769  
1 1 1 -3  16 6  o 157.833 1.8360 248.692 3.9439  253.728 9.4449  245.082 6.7716  159.174 2.9668 156.491 2.1636 2.683258       3.671943  
1 1 1 -3  16 7  o 124.083 1.6735 154.070 2.9096  155.413 6.3333  152.929 5.3823  124.570 2.5420 123.596 2.1774 0.9744644      3.347076  
1 1 1 -3  16 8  o 98.545  2.6406 97.943  3.4277  95.189  8.6636  99.747  5.6716  97.320  4.4511 99.771  2.8423 -2.450882      5.281164  
1 1 1 -3  16 9  o 36.288  1.1129 13.164  0.5705  12.344  1.1014  14.044  1.1834  35.118  1.5682 37.459  1.5796 -2.341068      2.225819  
1 1 1 -3  16 10 o 81.026  1.3162 65.636  1.4988  67.416  3.2313  64.097  2.7955  82.042  1.9693 80.010  1.7470 2.031219       2.632494  
1 1 1 -3  16 11 o 86.770  2.0613 76.067  2.3625  73.461  5.9256  77.794  3.9291  85.450  3.4673 88.090  2.2302 -2.640259      4.122590  
1 1 1 -3  16 12 o 45.049  1.2123 20.272  0.7700  18.066  1.4637  22.720  1.6246  42.470  1.7233 47.628  1.7055 -5.157524      2.424521  
1 1 1 -3  16 13 o 74.213  1.8523 54.912  1.9217  51.165  3.4681  59.567  4.3096  71.414  2.4282 77.013  2.7980 -5.599442      3.704684  
1 1 1 -3  16 14 o 101.666 2.1241 104.227 2.3484  103.161 7.9313  104.676 3.3361  101.103 3.9224 102.230 1.6317 -1.126518      4.248238  
1 1 1 -3  16 15 o 40.777  1.2812 16.737  0.7335  15.354  1.5217  18.024  1.4160  39.137  1.9441 42.417  1.6692 -3.279491      2.562349  
1 1 1 -3  16 16 o 42.828  1.3740 18.440  0.8294  17.144  1.6859  19.696  1.6326  41.336  2.0393 44.320  1.8418 -2.983898      2.747913  
1 1 1 -3  16 17 o 49.756  1.4125 24.802  0.9808  25.584  2.1861  24.166  1.7788  50.445  2.1668 49.067  1.8126 1.377964       2.824970  
1 1 1 -3  16 18 o 57.393  2.0699 33.650  1.6414  31.396  3.6511  35.491  2.9819  55.528  3.2876 59.258  2.5161 -3.730156      4.139890  
1 1 1 -3  16 19 o 13.098  1.1733 1.7403  0.2134  1.6004  0.4645  1.8592  0.3947  12.596  1.8439 13.599  1.4512 -1.002741      2.346508  
1 1 1 -3  16 20 o 45.820  2.3326 21.901  1.4939  20.848  3.2086  22.819  2.7954  44.621  3.5954 47.019  2.9726 -2.397701      4.665131  
1 1 1 -3  16 21 f 20.463  1.4368 4.3768  0.3926  3.7927  0.9218  4.8102  0.6839  19.151  2.4067 21.774  1.5704 -2.623682      2.873689  
1 1 1 -3  16 22 o 41.713  2.1542 18.788  1.2701  17.990  2.5222  19.598  2.5586  40.773  3.0930 42.652  2.9994 -1.879623      4.308441  
1 1 1 -3  16 23 o 8.3990  1.5886 0.7803  0.1942  0.6399  0.4227  0.8997  0.3592  7.7105  2.4457 9.0876  2.0282 -1.377193      3.177289  
1 1 1 -3  16 24 o 11.057  2.0430 1.5075  0.3236  1.3423  0.7325  1.6382  0.5797  10.286  3.2127 11.828  2.5247 -1.542488      4.086005  
1 1 1 -3  16 25 o 13.337  4.0962 0.0000  0.0000  ?       ?       3.0337  1.1975  ?       ?      13.337  4.0962 ?              ?         
1 1 1 -3  17 1  o 230.048 2.7275 529.669 8.8587  510.418 16.986  550.651 18.514  225.697 3.7631 234.399 3.9493 -8.702438      5.455038  
1 1 1 -3  17 2  o 195.239 2.5780 381.288 7.0250  375.114 12.783  388.820 15.596  193.522 3.3026 196.956 3.9593 -3.434174      5.155937  
1 1 1 -3  17 3  o 178.171 2.4395 321.628 5.6401  302.928 14.506  333.523 9.2281  173.808 4.1730 182.533 2.5278 -8.725784      4.878927  
1 1 1 -3  17 4  o 174.008 2.4145 304.900 5.8766  283.424 12.499  323.958 11.091  168.165 3.7163 179.850 3.0835 -11.68549      4.828953  
1 1 1 -3  17 5  o 86.527  1.8650 77.785  1.9848  65.571  5.3644  84.958  3.1505  80.903  3.3153 92.150  1.7095 -11.24783      3.730090  
1 1 1 -3  17 6  o 238.513 2.2740 574.505 6.9930  552.793 18.325  587.903 11.308  234.710 3.9037 242.317 2.3334 -7.607651      4.547953  
1 1 1 -3  17 7  o 235.044 2.2572 557.807 6.8593  537.435 17.895  570.469 11.123  231.402 3.8668 238.686 2.3300 -7.284119      4.514473  
1 1 1 -3  17 8  o 55.320  1.8880 31.090  1.1885  29.566  3.7394  31.800  1.7422  54.270  3.4452 56.369  1.5454 -2.098892      3.775903  
1 1 1 -3  17 9  o 105.885 2.8691 113.549 3.3733  111.198 11.050  114.582 4.8555  104.843 5.2699 106.928 2.2705 -2.085312      5.738195  
1 1 1 -3  17 10 o 114.962 2.7216 133.595 4.2698  128.876 9.9615  137.136 7.4730  113.067 4.4052 116.856 3.1975 -3.789124      5.443289  
1 1 1 -3  17 11 o 72.309  2.4250 52.412  2.3009  53.626  5.9556  51.648  3.7496  72.889  4.0854 71.729  2.6137 1.159706       4.849967  
1 1 1 -3  17 12 o 59.266  1.7751 35.284  1.4854  32.944  2.9675  37.630  2.9742  57.289  2.5900 61.242  2.4282 -3.952820      3.550221  
1 1 1 -3  17 13 o 44.588  1.4278 19.769  0.8901  21.729  2.0001  18.197  1.6039  46.558  2.1479 42.618  1.8817 3.939857       2.855605  
1 1 1 -3  17 14 o 66.712  2.2411 45.599  2.0083  40.110  4.6984  49.696  3.5078  63.064  3.7251 70.361  2.4927 -7.297333      4.482181  
1 1 1 -3  17 15 o 55.936  1.4674 31.349  1.1555  30.730  2.1780  32.048  2.4614  55.357  1.9672 56.514  2.1777 -1.156338      2.934707  
1 1 1 -3  17 16 o 31.649  1.0957 10.034  0.4902  10.125  1.0024  9.9462  0.9592  31.789  1.5766 31.509  1.5221 0.2801380      2.191454  
1 1 1 -3  17 17 o 37.798  1.2305 14.502  0.6410  13.035  1.4169  15.714  1.1706  36.012  1.9673 39.584  1.4786 -3.571739      2.460963  
1 1 1 -3  17 18 o 30.165  1.8486 9.1343  0.6761  9.5190  2.0001  8.9379  1.0213  30.523  3.2764 29.808  1.7131 0.7150078      3.697275  
1 1 1 -3  17 19 f 14.243  1.7050 2.1865  0.3076  1.7122  0.7431  2.5215  0.5249  12.672  2.9790 15.814  1.6595 -3.142481      3.410054  
1 1 1 -3  17 20 o 35.103  1.5368 12.623  0.7525  12.174  1.6398  13.004  1.3908  34.451  2.3799 35.755  1.9450 -1.303909      3.073570  
1 1 1 -3  17 21 o 35.655  1.9973 13.312  0.9818  13.906  2.2791  12.863  1.7248  36.130  3.1540 35.179  2.4514 0.9516602      3.994692  
1 1 1 -3  17 22 o 19.573  1.7687 4.2205  0.4491  3.1434  0.9754  5.1397  0.8324  16.834  3.0054 22.311  1.8655 -5.477131      3.537328  
1 1 1 -3  17 23 o 26.182  2.4553 8.0287  0.8816  8.5868  2.0708  7.6150  1.5352  26.418  3.9192 25.945  2.9586 0.4732552      4.910569  
1 1 1 -3  17 24 o 17.748  3.1342 4.8746  0.8053  5.7194  1.5312  3.9373  1.6987  20.402  3.8921 15.093  4.9136 5.308702       6.268380  
1 1 1 -3  17 25 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  18 1  o 165.632 2.6107 274.925 6.1149  270.981 12.118  278.942 12.344  164.434 3.6846 166.831 3.6996 -2.396500      5.221424  
1 1 1 -3  18 2  o 227.775 2.7214 519.944 8.7638  512.511 17.225  527.642 17.841  226.124 3.8089 229.426 3.8881 -3.302582      5.442855  
1 1 1 -3  18 3  o 158.557 2.1390 253.695 4.6043  239.875 10.810  263.948 8.0204  154.729 3.4933 162.386 2.4696 -7.657318      4.278064  
1 1 1 -3  18 4  o 283.429 2.6788 810.272 9.7255  786.164 25.846  824.816 15.593  279.852 4.6178 287.006 2.7165 -7.154327      5.357551  
1 1 1 -3  18 5  o 47.282  2.1042 22.734  1.0565  21.632  3.6340  23.185  1.4895  46.427  3.9137 48.138  1.5471 -1.711212      4.208377  
1 1 1 -3  18 6  o 53.706  1.4405 29.163  0.8062  28.217  2.8544  29.536  1.1235  53.072  2.6892 54.340  1.0337 -1.267838      2.881013  
1 1 1 -3  18 7  f 139.631 2.3479 197.452 4.0682  189.329 11.337  201.999 6.3450  137.243 4.1303 142.019 2.2339 -4.776093      4.695719  
1 1 1 -3  18 8  o 78.019  2.6520 57.751  1.8166  67.903  8.3062  54.909  2.3251  81.975  5.0663 74.063  1.5697 7.911919       5.303906  
1 1 1 -3  18 9  o 87.770  2.4722 77.526  2.4722  77.114  7.8736  77.715  3.6036  87.458  4.5013 88.082  2.0456 -0.6236649     4.944340  
1 1 1 -3  18 10 o 62.991  2.2504 40.586  1.8387  36.931  4.6720  42.959  3.0320  60.532  3.8591 65.450  2.3163 -4.917767      4.500837  
1 1 1 -3  18 11 o 78.294  2.7585 61.292  2.6883  63.619  7.6432  60.029  4.1468  79.261  4.8215 77.327  2.6813 1.933754       5.516942  
1 1 1 -3  18 12 o 25.810  1.3908 6.6473  0.5042  5.5340  0.9436  7.9248  1.0828  23.498  2.0078 28.122  1.9252 -4.623919      2.781645  
1 1 1 -3  18 13 o 94.899  2.6376 90.738  3.5247  91.653  7.4708  89.921  6.6728  95.312  3.9191 94.486  3.5311 0.8264999      5.275259  
1 1 1 -3  18 14 o 74.781  2.1007 56.222  2.2196  56.155  4.5510  56.285  4.3327  74.728  3.0451 74.835  2.8948 -0.1069870     4.201494  
1 1 1 -3  18 15 o 73.581  1.9907 53.949  2.0112  58.253  4.7859  50.829  3.4691  76.031  3.1473 71.130  2.4386 4.900818       3.981488  
1 1 1 -3  18 16 o 56.226  1.6328 31.735  1.2967  33.250  2.6980  30.333  2.4965  57.511  2.3456 54.940  2.2720 2.571812       3.265563  
1 1 1 -3  18 17 o 60.704  1.8367 37.029  1.5543  35.486  2.7980  38.958  3.4969  59.338  2.3577 62.070  2.8169 -2.732185      3.673385  
1 1 1 -3  18 18 o 33.738  1.5570 11.549  0.7371  10.761  1.5444  12.268  1.4101  32.606  2.3682 34.871  2.0219 -2.264980      3.113932  
1 1 1 -3  18 19 o 33.311  1.6965 11.306  0.7388  11.328  1.9084  11.293  1.2054  33.199  2.8742 33.423  1.8032 -0.2241096     3.393020  
1 1 1 -3  18 20 o 42.179  2.3722 18.600  1.3363  19.200  3.3299  18.198  2.2321  42.364  3.9301 41.994  2.6577 0.3700905      4.744381  
1 1 1 -3  18 21 o 31.596  2.1896 10.492  0.8972  11.352  2.3926  9.9770  1.4355  32.179  3.7177 31.013  2.3143 1.165680       4.379184  
1 1 1 -3  18 22 o 34.614  3.0271 14.019  1.3047  15.330  3.6439  13.287  2.0324  34.323  5.3082 34.904  2.9113 -0.5812225     6.054121  
1 1 1 -3  18 23 o 26.521  2.6359 8.6095  0.9618  9.2957  2.2409  8.0935  1.6849  26.785  4.1831 26.257  3.2085 0.5280781      5.271893  
1 1 1 -3  18 24 o 8.5239  1.9612 0.8910  0.2796  0.6535  0.6857  1.0545  0.4721  7.7122  3.0352 9.3356  2.4844 -1.623404      3.922318  
1 1 1 -3  19 1  o 137.618 2.3616 186.449 4.3524  172.984 7.1611  207.315 11.097  131.438 2.7241 143.798 3.8585 -12.35985      4.723251  
1 1 1 -3  19 2  o 57.865  2.2141 33.071  1.7811  29.167  3.1285  38.232  4.1355  53.964  2.8987 61.767  3.3476 -7.802776      4.428235  
1 1 1 -3  19 3  o 71.027  2.1304 50.643  1.5979  50.329  5.6114  50.769  2.2341  70.821  3.9617 71.233  1.5682 -0.4121094     4.260741  
1 1 1 -3  19 4  o 158.216 2.4422 252.925 4.9683  243.535 13.083  258.675 8.0101  155.721 4.2009 160.712 2.4921 -4.991058      4.884426  
1 1 1 -3  19 5  f 108.783 1.6868 119.329 2.4089  114.760 6.1085  122.305 3.9775  107.018 2.8539 110.547 1.7990 -3.528938      3.373636  
1 1 1 -3  19 6  o 215.549 2.2590 466.313 6.1856  465.055 16.821  467.045 9.7832  215.154 3.9091 215.944 2.2652 -0.7906189     4.518003  
1 1 1 -3  19 7  o 133.867 2.4413 182.643 4.0772  170.967 11.173  189.352 6.4200  130.279 4.2880 137.456 2.3353 -7.177261      4.882661  
1 1 1 -3  19 8  o 63.361  1.8891 41.113  1.4050  37.828  4.1903  42.770  2.1137  61.358  3.4146 65.364  1.6169 -4.006390      3.778100  
1 1 1 -3  19 9  o 72.199  2.1313 52.783  1.6457  51.318  5.6455  53.385  2.3227  71.375  3.9548 73.022  1.5904 -1.646645      4.262613  
1 1 1 -3  19 10 o 27.144  1.6796 7.5930  0.6179  5.9449  1.3456  8.9925  1.1427  24.330  2.7652 29.957  1.9072 -5.626785      3.359115  
1 1 1 -3  19 11 o 80.645  1.8013 64.071  1.5942  68.300  5.4503  62.323  2.2533  82.391  3.3076 78.900  1.4280 3.491440       3.602635  
1 1 1 -3  19 12 o 58.346  1.7868 34.164  1.4738  33.782  2.9823  34.537  2.9138  58.021  2.5700 58.672  2.4831 -0.6516266     3.573638  
1 1 1 -3  19 13 o 182.733 2.1435 336.433 5.4802  328.212 11.864  343.491 10.185  180.564 3.2852 184.902 2.7542 -4.337311      4.286949  
1 1 1 -3  19 14 o 54.857  1.3484 30.137  1.0388  30.633  2.2407  29.709  1.9366  55.268  2.0272 54.446  1.7785 0.8211250      2.696728  
1 1 1 -3  19 15 o 101.215 2.8466 103.818 4.0370  102.909 8.7296  104.600 7.5101  100.701 4.3344 101.729 3.6912 -1.028313      5.693159  
1 1 1 -3  19 16 o 11.803  1.8717 1.4610  0.3064  1.1640  0.6979  1.6934  0.5462  10.627  3.0960 12.979  2.1043 -2.352310      3.743388  
1 1 1 -3  19 17 o 42.182  1.5562 18.078  0.9167  19.848  1.7497  16.129  1.9257  44.403  1.9702 39.961  2.4094 4.441525       3.112423  
1 1 1 -3  19 18 o 15.741  1.8304 2.5540  0.3619  2.5920  0.9556  2.5308  0.5826  15.640  3.1655 15.842  1.8387 -0.2018366     3.660756  
1 1 1 -3  19 19 o 36.894  1.8106 13.913  0.9437  13.019  1.8273  14.867  1.9515  35.671  2.5614 38.118  2.5598 -2.447762      3.621250  
1 1 1 -3  19 20 o 28.672  1.7413 8.5436  0.6467  8.2266  1.6715  8.7437  1.0548  28.026  2.9821 29.318  1.7989 -1.292267      3.482619  
1 1 1 -3  19 21 o 33.589  2.5541 12.452  1.1358  12.378  2.8202  12.502  1.9016  32.855  4.2920 34.324  2.7700 -1.469280      5.108244  
1 1 1 -3  19 22 o 38.842  3.2560 18.579  1.7635  19.833  3.9401  17.564  3.1923  39.340  5.0078 38.345  4.1627 0.9948540      6.511999  
1 1 1 -3  19 23 o 18.139  1.7764 3.7952  0.4189  3.1396  0.9387  4.3235  0.7564  16.178  3.0136 20.100  1.8815 -3.921394      3.552753  
1 1 1 -3  19 24 o 6.2028  1.5385 0.4040  0.1734  0.2024  0.4514  0.5297  0.2816  5.6427  2.3676 6.7629  1.9653 -1.120203      3.076988  
1 1 1 -3  20 1  o 170.605 3.0017 292.325 7.2417  290.237 14.359  294.450 14.610  169.994 4.2233 171.216 4.2666 -1.221786      6.003341  
1 1 1 -3  20 2  o 117.443 2.3201 138.186 3.8505  130.753 7.4933  146.043 7.9203  114.197 3.2809 120.689 3.2813 -6.492241      4.640146  
1 1 1 -3  20 3  o 137.913 2.3017 190.746 4.4855  179.990 8.8861  201.709 9.0577  133.980 3.3162 141.847 3.1928 -7.867355      4.603361  
1 1 1 -3  20 4  o 52.230  1.2643 27.141  0.6888  27.670  2.4764  26.937  0.9542  52.564  2.3556 51.895  0.9193 0.6683235      2.528617  
1 1 1 -3  20 5  o 199.318 2.1050 401.543 5.3584  386.287 14.270  410.715 8.5801  196.122 3.6381 202.514 2.1184 -6.391907      4.209949  
1 1 1 -3  20 6  o 104.621 2.1927 108.241 2.7441  114.898 8.3449  104.980 4.0886  106.864 3.9045 102.378 1.9968 4.486214       4.385460  
1 1 1 -3  20 7  o 69.780  2.1031 49.529  1.5427  47.356  5.3787  50.402  2.1630  68.599  3.9204 70.961  1.5241 -2.361763      4.206255  
1 1 1 -3  20 8  f 160.052 3.1716 257.328 6.3276  262.219 17.842  254.640 9.8048  160.858 5.5460 159.246 3.0785 1.611679       6.343116  
1 1 1 -3  20 9  f 21.170  1.4885 0.0000  0.0000  ?       ?       4.4873  0.6302  ?       ?      21.170  1.4885 ?              ?         
1 1 1 -3  20 10 o 79.623  2.5872 63.504  1.4271  64.422  8.0637  63.307  1.7339  79.707  5.0583 79.540  1.0900 0.1675491      5.174407  
1 1 1 -3  20 11 o 118.694 2.7511 142.762 3.7765  140.054 11.724  144.049 5.5710  117.546 4.9871 119.843 2.3243 -2.297295      5.502163  
1 1 1 -3  20 12 o 152.483 2.3382 229.733 4.3469  247.970 12.917  220.483 6.5517  156.692 4.1217 148.275 2.2093 8.417450       4.676482  
1 1 1 -3  20 13 o 21.404  1.2185 4.6064  0.3668  4.2208  0.7523  4.9733  0.7159  20.524  1.8328 22.284  1.6063 -1.759821      2.437058  
1 1 1 -3  20 14 o 21.691  1.2108 4.7130  0.3581  3.0042  0.6499  6.8104  0.7977  17.309  1.8773 26.074  1.5297 -8.764101      2.421648  
1 1 1 -3  20 15 o 34.746  1.2797 12.099  0.6279  11.846  1.2110  12.371  1.3042  34.373  1.7615 35.120  1.8567 -0.7476158     2.559369  
1 1 1 -3  20 16 o 108.726 3.1329 119.892 4.2564  126.838 12.056  116.102 6.5792  110.391 5.4606 107.061 3.0726 3.329880       6.265747  
1 1 1 -3  20 17 o 44.273  1.4905 19.763  0.9311  19.341  1.7812  20.224  1.9508  43.792  2.0337 44.753  2.1795 -0.9606857     2.980951  
1 1 1 -3  20 18 f 52.777  2.7248 29.760  1.8991  25.581  4.5274  32.779  3.2712  49.015  4.6184 56.539  2.8929 -7.524410      5.449592  
1 1 1 -3  20 19 o 31.939  2.0329 10.645  0.8906  10.041  2.0255  11.119  1.5894  30.957  3.2715 32.920  2.4140 -1.962399      4.065715  
1 1 1 -3  20 20 o 10.073  1.7890 1.0197  0.2227  1.3528  0.6976  0.8635  0.3271  11.116  3.0479 9.0303  1.8740 2.085325       3.577926  
1 1 1 -3  20 21 o 12.389  1.8476 1.6220  0.2998  2.0857  0.7691  1.3257  0.4915  13.710  2.8946 11.068  2.2970 2.642435       3.695289  
1 1 1 -3  20 22 o 7.0117  1.6078 0.4967  0.1723  0.3594  0.5352  0.5620  0.2541  6.8196  2.6824 7.2038  1.7733 -0.3842516     3.215522  
1 1 1 -3  20 23 o 22.862  3.1073 7.5021  0.9651  7.2940  2.1238  7.6755  1.7688  21.394  5.0406 24.330  3.6351 -2.936487      6.214622  
1 1 1 -3  20 24 f 9.5297  2.0537 1.2024  0.3226  0.6284  0.6005  1.8687  0.6972  7.2823  2.8469 11.777  2.9608 -4.494795      4.107428  
1 1 1 -3  21 1  f 59.094  1.6109 34.864  1.3230  34.012  2.3702  35.942  2.9943  58.287  2.0332 59.901  2.4993 -1.613964      3.221875  
1 1 1 -3  21 2  o 88.073  2.1321 77.581  2.6234  75.745  4.7780  79.817  5.8178  86.939  2.7479 89.207  3.2609 -2.267265      4.264279  
1 1 1 -3  21 3  o 83.972  5.8466 73.109  4.3529  74.095  5.7026  69.927  18.392  85.930  3.3182 82.015  11.213 3.915054       11.69320  
1 1 1 -3  21 4  o 49.985  1.7637 25.757  0.9198  23.437  3.1867  26.698  1.2931  48.315  3.2978 51.655  1.2517 -3.340134      3.527332  
1 1 1 -3  21 5  f 93.412  1.9369 88.411  1.4762  86.006  6.9244  89.063  1.8761  92.471  3.7441 94.354  0.9942 -1.882446      3.873847  
1 1 1 -3  21 6  o 56.145  1.4896 31.470  1.1464  32.348  2.7019  30.822  1.9914  56.810  2.3780 55.481  1.7946 1.328434       2.979219  
1 1 1 -3  21 7  o 38.085  1.3935 14.826  0.7041  13.042  1.6933  16.095  1.2052  36.071  2.3472 40.099  1.5028 -4.027954      2.787066  
1 1 1 -3  21 8  f 65.912  2.0515 43.178  1.4289  44.745  5.0754  42.565  1.9889  66.624  3.8090 65.199  1.5252 1.424423       4.103036  
1 1 1 -3  21 9  o 93.751  2.5189 86.090  2.3949  93.889  9.0758  83.294  3.2534  96.316  4.7115 91.186  1.7839 5.129616       5.037875  
1 1 1 -3  21 10 o 106.974 2.7171 112.436 3.1811  122.846 10.981  108.190 4.4784  110.069 4.9884 103.879 2.1556 6.189499       5.434236  
1 1 1 -3  21 11 o 128.848 2.6274 165.600 3.5927  171.160 12.673  163.400 5.0141  130.001 4.8742 127.696 1.9633 2.304619       5.254762  
1 1 1 -3  21 12 o 101.945 1.1933 104.127 1.7196  105.245 3.3948  102.979 3.4850  102.503 1.6559 101.386 1.7187 1.115959       2.386615  
1 1 1 -3  21 13 o 120.158 1.7126 145.154 2.9044  138.792 5.9169  151.288 5.7046  117.549 2.5168 122.767 2.3233 -5.218239      3.425219  
1 1 1 -3  21 14 o 68.376  1.6993 46.956  1.6380  46.733  3.1279  47.202  3.4388  68.219  2.2925 68.533  2.5088 -0.3133621     3.398521  
1 1 1 -3  21 15 o 69.064  1.8525 48.116  1.7961  48.756  3.3736  47.388  3.8410  69.593  2.4238 68.534  2.8022 1.059547       3.705040  
1 1 1 -3  21 16 o 49.096  1.6994 24.376  1.1672  23.596  2.5204  25.048  2.1740  48.325  2.6077 49.867  2.1799 -1.541794      3.398837  
1 1 1 -3  21 17 o 63.899  2.4105 41.136  2.1416  33.655  3.7522  51.084  4.9895  57.321  3.2730 70.478  3.5398 -13.15718      4.821019  
1 1 1 -3  21 18 o 10.562  1.6455 0.9870  0.1871  1.7505  0.7227  0.7203  0.2524  12.806  2.8900 8.3182  1.5744 4.488105       3.291066  
1 1 1 -3  21 19 o 14.486  1.5526 2.3029  0.2847  1.4904  0.6253  2.9822  0.5227  11.792  2.7071 17.180  1.5214 -5.388012      3.105289  
1 1 1 -3  21 20 o 25.853  1.6120 6.9498  0.5815  6.6118  1.2579  7.2403  1.0813  25.176  2.4981 26.530  2.0380 -1.353498      3.223968  
1 1 1 -3  21 21 o 20.579  1.6082 4.5310  0.4383  4.0654  1.0551  4.8618  0.7498  19.439  2.7140 21.719  1.7262 -2.279932      3.216454  
1 1 1 -3  21 22 o 19.742  1.9016 4.3002  0.4924  4.5414  1.2685  4.1471  0.8047  19.759  3.2099 19.725  2.0399 0.3401566E-01  3.803200  
1 1 1 -3  21 23 o 10.234  2.0402 1.2981  0.2967  1.3161  0.7928  1.2873  0.4742  9.9667  3.3567 10.500  2.3199 -0.5336142     4.080361  
1 1 1 -3  22 1  o 59.765  1.9908 35.278  1.5622  33.422  2.5176  38.315  4.1167  57.760  2.1794 61.770  3.3323 -4.010330      3.981687  
1 1 1 -3  22 2  o 56.468  4.2508 32.271  2.5121  32.488  8.9206  32.186  3.4969  56.309  7.9211 56.626  3.0877 -0.3171120     8.501583  
1 1 1 -3  22 3  o 50.411  1.8156 25.320  1.2704  26.934  2.9134  24.072  2.2527  51.813  2.8115 49.010  2.2982 2.803276       3.631275  
1 1 1 -3  22 4  o 26.066  1.7614 7.1922  0.4759  5.9756  1.6126  7.7016  0.6752  24.389  3.3059 27.743  1.2168 -3.353825      3.522764  
1 1 1 -3  22 5  o 41.098  1.4477 16.888  0.7695  17.044  2.0377  16.794  1.2365  41.234  2.4710 40.961  1.5093 0.2723045      2.895445  
1 1 1 -3  22 6  o 98.808  2.3067 93.181  1.7637  106.577 9.1833  89.997  2.1829  102.777 4.4676 94.839  1.1509 7.938744       4.613423  
1 1 1 -3  22 7  o 144.365 2.6008 208.970 4.5884  213.276 13.346  206.713 6.9926  145.190 4.5959 143.539 2.4358 1.651550       5.201505  
1 1 1 -3  22 8  o 117.370 2.4115 140.189 3.3987  133.828 9.9271  143.501 5.1682  115.101 4.3124 119.640 2.1599 -4.539108      4.823017  
1 1 1 -3  22 9  o 42.101  1.3909 17.861  0.8172  16.653  1.7573  18.910  1.5277  40.755  2.1559 43.448  1.7580 -2.693123      2.781839  
1 1 1 -3  22 10 o 89.000  2.9037 78.426  2.5162  83.063  9.9084  76.848  3.3728  90.422  5.4790 87.577  1.9256 2.844971       5.807487  
1 1 1 -3  22 11 o 103.578 1.4883 107.445 2.1341  108.674 4.8616  106.484 3.8039  104.073 2.3357 103.084 1.8451 0.9894867      2.976511  
1 1 1 -3  22 12 o 48.589  1.4023 23.665  0.9529  23.691  2.0856  23.642  1.7547  48.605  2.1455 48.574  1.8062 0.3051758E-01  2.804523  
1 1 1 -3  22 13 o 106.529 2.0939 112.433 2.2757  118.325 8.4704  110.268 3.1117  108.138 3.9165 104.920 1.4829 3.218185       4.187803  
1 1 1 -3  22 14 o 30.102  1.1101 9.1459  0.4628  8.4991  1.0217  9.6815  0.8458  29.115  1.7547 31.090  1.3603 -1.975679      2.220228  
1 1 1 -3  22 15 o 49.181  1.4538 24.358  1.0051  24.855  1.9048  23.803  2.1280  49.732  1.9151 48.631  2.1879 1.100941       2.907665  
1 1 1 -3  22 16 o 44.821  1.5003 20.282  0.9497  21.708  1.9166  18.882  1.8826  46.394  2.0656 43.248  2.1764 3.145313       3.000597  
1 1 1 -3  22 17 o 18.127  1.2546 2.9703  0.2901  1.6205  0.4385  5.6093  0.8573  12.677  1.7294 23.576  1.8181 -10.89853      2.509266  
1 1 1 -3  22 18 o 28.419  1.6024 8.3709  0.6173  7.3145  1.4069  9.1969  1.0999  26.700  2.6346 30.139  1.8248 -3.438765      3.204845  
1 1 1 -3  22 19 o 28.082  1.7148 8.2478  0.6587  7.3916  1.4793  8.9351  1.1873  26.609  2.7798 29.554  2.0087 -2.945499      3.429582  
1 1 1 -3  22 20 o 9.8296  1.3558 1.0163  0.1819  0.9764  0.4025  1.0493  0.3318  9.5246  2.1617 10.135  1.6368 -0.6100588     2.711503  
1 1 1 -3  22 21 o 10.983  1.9999 1.3495  0.2919  1.0889  0.9023  1.4741  0.4315  10.042  3.5672 11.925  1.8092 -1.882517      3.999754  
1 1 1 -3  22 22 o 9.9691  1.6102 1.1248  0.2138  1.0238  0.5547  1.1881  0.3478  9.3087  2.7738 10.629  1.6361 -1.320775      3.220313  
1 1 1 -3  22 23 o 14.377  2.0291 2.5864  0.3827  2.7842  0.9589  2.4551  0.6368  14.119  3.4259 14.635  2.1755 -0.5165062     4.058252  
1 1 1 -3  23 1  o 114.135 2.7045 130.907 4.3583  126.481 8.3641  135.722 9.1000  112.140 3.7293 116.130 3.9180 -3.989975      5.409089  
1 1 1 -3  23 2  o 29.491  1.7700 8.7464  0.7333  8.2762  1.5381  9.1747  1.4015  28.726  2.6772 30.257  2.3161 -1.530247      3.540016  
1 1 1 -3  23 3  o 53.138  1.7324 28.232  1.2970  26.869  2.4402  29.777  2.7684  51.778  2.3565 54.498  2.5400 -2.719906      3.464720  
1 1 1 -3  23 4  o 110.894 2.6847 123.122 4.1877  113.716 7.7624  134.141 9.0933  106.342 3.6497 115.446 3.9383 -9.103615      5.369441  
1 1 1 -3  23 5  o 170.561 2.6655 295.681 5.4551  284.620 15.992  301.407 8.2793  167.758 4.7663 173.364 2.3878 -5.605881      5.330987  
1 1 1 -3  23 6  o 121.894 2.0578 149.936 3.1079  147.067 8.7448  151.518 4.8215  120.828 3.6187 122.960 1.9606 -2.132111      4.115695  
1 1 1 -3  23 7  o 63.428  1.6647 38.473  1.1793  45.342  4.0632  35.664  1.6616  67.169  3.0246 59.688  1.3919 7.481201       3.329497  
1 1 1 -3  23 8  f 152.080 2.3879 230.598 4.3882  239.637 13.056  226.021 6.6098  154.025 4.2382 150.135 2.2013 3.889984       4.775782  
1 1 1 -3  23 9  f 119.872 2.4414 145.088 2.8281  143.618 11.013  145.596 3.8053  119.161 4.6209 120.583 1.5779 -1.422028      4.882875  
1 1 1 -3  23 10 o 70.851  2.4851 49.606  2.1243  53.603  6.4108  47.626  3.1770  72.799  4.4031 68.904  2.3054 3.895096       4.970132  
1 1 1 -3  23 11 o 61.469  1.5942 36.988  1.3353  32.315  2.2337  43.933  3.3202  56.781  1.9670 66.157  2.5093 -9.376068      3.188369  
1 1 1 -3  23 12 f 23.473  1.2641 5.5378  0.3898  5.4532  0.9950  5.5922  0.6409  23.313  2.1339 23.632  1.3559 -0.3184967     2.528251  
1 1 1 -3  23 13 o 55.733  1.7964 31.227  1.4146  29.385  2.8003  33.108  2.8588  54.066  2.5897 57.400  2.4902 -3.334290      3.592733  
1 1 1 -3  23 14 o 27.283  1.3112 7.5125  0.5011  6.9018  1.0529  8.0671  0.9562  26.210  2.0085 28.356  1.6861 -2.145844      2.622373  
1 1 1 -3  23 15 o 39.848  1.8574 15.976  1.0400  17.120  2.2663  15.005  1.9221  41.142  2.7542 38.555  2.4927 2.586372       3.714723  
1 1 1 -3  23 16 o 28.591  1.2884 8.2579  0.5175  7.8383  1.0865  8.6394  0.9881  27.880  1.9486 29.301  1.6861 -1.420832      2.576837  
1 1 1 -3  23 17 o 32.928  1.5084 10.621  0.6515  12.822  1.7687  9.3378  1.0314  35.443  2.4951 30.413  1.6956 5.030516       3.016705  
1 1 1 -3  23 18 o 6.7318  1.3507 0.4708  0.1397  0.2912  0.3211  0.6091  0.2472  5.8556  2.1233 7.6081  1.6701 -1.752438      2.701406  
1 1 1 -3  23 19 o 6.0284  1.3250 0.3636  0.1290  0.2259  0.2980  0.4687  0.2273  5.4011  2.0318 6.6556  1.7012 -1.254535      2.649909  
1 1 1 -3  23 20 o 36.614  3.0006 15.551  1.4224  15.706  3.6574  15.452  2.3277  35.538  5.1459 37.691  3.0878 -2.153530      6.001235  
1 1 1 -3  23 21 o 24.684  2.3322 6.9015  0.7691  7.6938  1.9419  6.3820  1.2735  25.252  3.8450 24.116  2.6404 1.136717       4.664344  
1 1 1 -3  23 22 f 21.527  2.4220 5.7519  0.6748  6.3832  1.6948  5.3342  1.1211  21.524  4.0849 21.531  2.6035 -0.6803513E-02 4.844036  
1 1 1 -3  23 23 o 16.722  3.5050 5.4719  0.8772  6.2427  1.9929  4.8659  1.5670  17.004  5.2970 16.440  4.5914 0.5634327      7.009952  
1 1 1 -3  24 1  o 93.454  1.7268 87.628  2.2794  84.720  4.6267  90.452  4.4930  91.917  2.5168 94.991  2.3650 -3.073563      3.453611  
1 1 1 -3  24 2  o 59.036  1.8090 34.339  1.3159  32.933  1.9990  37.046  3.8507  57.347  1.7429 60.726  3.1706 -3.378536      3.618051  
1 1 1 -3  24 3  f 27.730  1.5416 7.6894  0.6007  7.4336  1.1165  7.9874  1.3001  27.236  2.0498 28.224  2.3031 -0.9883499     3.083186  
1 1 1 -3  24 4  o 156.662 3.0965 248.101 6.8575  252.742 13.593  243.375 13.839  158.171 4.2970 155.152 4.4598 3.019455       6.193030  
1 1 1 -3  24 5  o 148.725 2.2738 223.460 4.0941  219.313 11.927  225.628 6.2339  147.421 4.0453 150.029 2.0776 -2.608032      4.547599  
1 1 1 -3  24 6  o 42.801  1.2348 18.684  0.7228  15.834  1.5935  21.050  1.3230  39.749  2.0045 45.854  1.4426 -6.105267      2.469628  
1 1 1 -3  24 7  o 100.199 2.7809 102.134 3.2084  98.885  9.9761  103.674 4.7295  98.733  5.0521 101.665 2.3260 -2.932610      5.561802  
1 1 1 -3  24 8  o 40.324  1.7546 16.616  0.8792  15.274  2.4100  17.386  1.3840  38.983  3.0912 41.666  1.6609 -2.683235      3.509106  
1 1 1 -3  24 9  o 73.276  1.7043 54.446  1.4742  52.197  4.4217  55.571  2.2115  72.053  3.0684 74.499  1.4842 -2.446312      3.408509  
1 1 1 -3  24 10 o 104.883 2.1693 110.956 2.6206  109.748 8.2089  111.522 3.8495  104.269 3.9364 105.497 1.8245 -1.227631      4.338655  
1 1 1 -3  24 11 o 46.822  1.2663 21.796  0.8263  20.257  1.4751  23.757  1.8787  44.966  1.6402 48.679  1.9297 -3.712864      2.532590  
1 1 1 -3  24 12 o 68.024  1.8634 46.543  1.7899  46.949  3.4821  46.113  3.6833  68.342  2.5475 67.706  2.7201 0.6364136      3.726756  
1 1 1 -3  24 13 f 9.2392  1.3702 0.7800  0.1678  1.4843  0.4824  0.4043  0.2573  12.160  1.9837 6.3179  1.8907 5.842471       2.740368  
1 1 1 -3  24 14 o 65.818  2.1267 43.902  1.9727  38.859  3.8668  49.155  4.0271  61.924  3.1223 69.712  2.8884 -7.788708      4.253386  
1 1 1 -3  24 15 o 56.009  2.2225 31.984  1.7262  32.082  3.8952  31.907  3.1000  55.962  3.4802 56.056  2.7651 -0.9370041E-01 4.445013  
1 1 1 -3  24 16 o 17.655  1.1386 3.0918  0.2804  2.5152  0.4989  3.8318  0.6403  15.806  1.5783 19.504  1.6416 -3.697870      2.277260  
1 1 1 -3  24 17 o 24.698  1.3855 6.2892  0.4571  5.6102  1.0868  6.7821  0.7890  23.461  2.3163 25.935  1.5211 -2.473900      2.771067  
1 1 1 -3  24 18 o 26.610  1.3037 7.2024  0.4906  7.1659  0.9775  7.2392  0.9850  26.543  1.8414 26.677  1.8461 -0.1342049     2.607474  
1 1 1 -3  24 19 o 32.717  1.5863 11.054  0.7308  12.148  1.5746  10.106  1.3636  34.190  2.3028 31.244  2.1822 2.945793       3.172514  
1 1 1 -3  24 20 o 8.1460  1.8236 0.6211  0.1940  1.0980  0.6747  0.4288  0.2722  9.9045  3.0813 6.3874  1.9512 3.517068       3.647114  
1 1 1 -3  24 21 o 24.589  2.1024 6.9112  0.7213  7.0736  1.5924  6.7768  1.3185  24.557  3.2422 24.621  2.6776 -0.6339073E-01 4.204869  
1 1 1 -3  24 22 o 7.2971  1.5876 0.5580  0.1820  1.0166  0.4563  0.2537  0.3029  9.2421  2.4345 5.3520  2.0384 3.890064       3.175165  
1 1 1 -3  25 1  o 56.941  1.5384 32.660  1.1765  33.343  2.0005  31.685  2.8565  57.695  1.7337 56.188  2.5419 1.506748       3.076869  
1 1 1 -3  25 2  o 20.944  2.0179 4.4042  0.5973  4.6268  1.2237  4.1921  1.1670  21.461  2.8511 20.428  2.8563 1.033201       4.035755  
1 1 1 -3  25 3  o 107.887 1.2417 116.961 1.7155  118.037 2.7413  115.162 4.5847  108.597 1.2621 107.177 2.1389 1.419418       2.483476  
1 1 1 -3  25 4  o 46.928  2.1258 22.833  1.1877  24.330  1.8215  20.029  3.4136  49.280  1.8481 44.576  3.8290 4.703701       4.251691  
1 1 1 -3  25 5  o 97.440  1.9178 95.099  2.1147  95.949  6.8286  94.718  3.0634  97.623  3.4974 97.256  1.5749 0.3671188      3.835671  
1 1 1 -3  25 6  o 44.792  1.3890 20.062  0.7744  20.260  2.1856  19.953  1.1993  44.937  2.4318 44.646  1.3431 0.2910461      2.778067  
1 1 1 -3  25 7  o 110.634 1.5726 122.592 1.8786  123.032 6.4356  122.411 2.6530  110.671 2.9076 110.597 1.1994 0.7328796E-01  3.145217  
1 1 1 -3  25 8  o 99.176  1.9229 96.667  1.7292  102.866 7.4100  94.781  2.2555  101.034 3.6671 97.318  1.1588 3.715935       3.845824  
1 1 1 -3  25 9  o 147.895 2.4270 223.583 4.5695  207.683 12.077  233.262 7.3508  143.333 4.2129 152.457 2.4108 -9.124298      4.853936  
1 1 1 -3  25 10 o 75.412  1.4383 57.286  1.4806  55.289  3.4542  58.785  2.5912  74.225  2.3269 76.599  1.6914 -2.374542      2.876659  
1 1 1 -3  25 11 o 120.756 1.8543 146.570 3.0165  146.770 7.3503  146.430 5.1161  120.715 3.0445 120.798 2.1176 -0.8326721E-01 3.708548  
1 1 1 -3  25 12 f 31.414  1.0774 9.9250  0.4737  9.3962  1.0124  10.390  0.8903  30.619  1.6532 32.208  1.3821 -1.589125      2.154820  
1 1 1 -3  25 13 o 69.975  2.6018 49.911  2.5649  46.947  5.2635  52.727  5.0027  67.880  3.8770 72.071  3.4707 -4.190247      5.203571  
1 1 1 -3  25 14 o 38.827  1.7659 15.266  0.9660  13.745  1.9311  16.788  1.9329  36.868  2.6189 40.787  2.3695 -3.918282      3.531767  
1 1 1 -3  25 15 o 63.712  2.7005 41.969  2.4290  39.361  4.8710  44.564  4.8452  61.665  3.9496 65.760  3.6840 -4.094219      5.400997  
1 1 1 -3  25 16 o 62.803  2.9222 41.743  2.5886  39.019  5.2273  44.416  5.1280  60.620  4.3116 64.986  3.9455 -4.365368      5.844365  
1 1 1 -3  25 17 o 48.663  2.6973 25.568  1.7622  23.565  4.1593  27.041  3.0577  46.396  4.4824 50.931  3.0018 -4.534622      5.394684  
1 1 1 -3  25 18 o 41.660  5.8191 24.274  2.6357  26.429  8.6333  23.327  3.7940  37.505  10.877 45.816  4.1404 -8.311958      11.63823  
1 1 1 -3  25 19 o 23.195  1.5082 5.5677  0.4726  5.7649  1.1520  5.4306  0.8013  23.393  2.4624 22.998  1.7421 0.3949146      3.016311  
1 1 1 -3  25 20 o 32.163  2.7259 11.968  1.1840  13.601  2.9371  10.865  1.9837  33.199  4.4235 31.127  3.1865 2.072083       5.451715  
1 1 1 -3  25 21 o 22.645  2.8597 6.6754  0.8535  7.9364  2.1204  5.8258  1.4285  23.390  4.6982 21.899  3.2616 1.490128       5.719355  
1 1 1 -3  25 22 o 7.8874  1.7242 0.7609  0.2176  0.5880  0.4632  0.9140  0.4104  7.0934  2.5523 8.6815  2.3190 -1.588119      3.448486  
1 1 1 -3  26 1  o 147.833 2.4992 219.906 5.2218  226.935 10.735  213.248 10.168  150.121 3.5754 145.546 3.4931 4.574646       4.998467  
1 1 1 -3  26 2  o 77.834  1.5381 58.213  1.4643  52.843  2.1803  69.196  4.4587  72.648  1.5006 83.020  2.6854 -10.37184      3.076174  
1 1 1 -3  26 3  o 172.785 3.0429 301.220 7.4239  315.306 15.504  288.278 14.245  176.620 4.3892 168.951 4.2157 7.669647       6.085779  
1 1 1 -3  26 4  o 70.134  2.1158 49.833  2.0347  52.404  3.6281  46.550  4.6332  72.263  2.5103 68.006  3.4065 4.257050       4.231543  
1 1 1 -3  26 5  o 57.572  2.2712 33.381  1.8454  35.373  3.6581  31.353  3.7242  59.321  3.0833 55.824  3.3356 3.497437       4.542370  
1 1 1 -3  26 6  o 75.645  2.7101 56.424  1.3814  59.601  8.1298  55.774  1.6642  76.632  5.3044 74.657  1.1146 1.974693       5.420283  
1 1 1 -3  26 7  o 147.199 1.8914 218.800 3.5931  212.627 9.4274  222.601 5.8059  145.366 3.2426 149.031 1.9479 -3.664886      3.782717  
1 1 1 -3  26 8  o 71.041  1.5856 49.564  1.4414  54.808  3.9990  46.609  2.2536  73.867  2.7069 68.214  1.6519 5.653168       3.171122  
1 1 1 -3  26 9  o 37.425  1.4158 14.000  0.6856  14.218  1.8175  13.868  1.1009  37.636  2.4145 37.214  1.4792 0.4227066      2.831549  
1 1 1 -3  26 10 o 28.702  1.3010 8.3558  0.5192  6.6889  1.0475  9.9940  1.0295  25.823  2.0283 31.581  1.6299 -5.758987      2.602042  
1 1 1 -3  26 11 o 89.791  1.8900 81.085  2.3994  83.340  4.8081  78.839  4.7896  91.043  2.6406 88.539  2.7048 2.504570       3.780005  
1 1 1 -3  26 12 o 51.919  1.5807 27.074  1.1569  26.372  2.1959  27.856  2.4452  51.220  2.1436 52.618  2.3236 -1.397556      3.161304  
1 1 1 -3  26 13 o 29.811  1.2920 8.9449  0.5373  8.7636  1.1796  9.0965  0.9866  29.520  1.9980 30.103  1.6387 -0.5831776     2.584074  
1 1 1 -3  26 14 o 57.564  2.4880 34.072  2.0165  30.287  4.0135  37.895  4.0527  54.267  3.6979 60.861  3.3295 -6.594154      4.975921  
1 1 1 -3  26 15 o 25.850  1.1993 6.7399  0.4382  6.5686  0.8842  6.9082  0.8687  25.520  1.7324 26.181  1.6591 -0.6606045     2.398695  
1 1 1 -3  26 16 o 43.542  1.8832 19.465  1.1581  18.468  2.3290  20.450  2.3034  42.397  2.7466 44.686  2.5773 -2.288448      3.766501  
1 1 1 -3  26 17 o 14.713  1.7361 2.2946  0.3055  2.1709  0.8541  2.3635  0.4757  14.143  3.1040 15.282  1.5563 -1.138634      3.472256  
1 1 1 -3  26 18 o 23.998  1.9049 6.1664  0.5649  5.6458  1.5407  6.4677  0.8919  22.846  3.3719 25.149  1.7732 -2.303328      3.809743  
1 1 1 -3  26 19 o 13.408  1.7317 1.9740  0.2717  1.8264  0.7919  2.0511  0.4136  12.649  3.1408 14.166  1.4598 -1.517017      3.463489  
1 1 1 -3  26 20 o 26.321  3.3587 9.4053  1.1068  8.4978  2.7656  10.011  1.8454  23.141  5.9447 29.501  3.1277 -6.360106      6.717309  
1 1 1 -3  26 21 o 7.3165  1.9519 0.5205  0.2454  0.4004  0.8667  0.5679  0.3423  7.5543  3.2295 7.0786  2.1933 0.4757438      3.903846  
1 1 1 -3  26 22 o 6.7635  1.6166 0.5382  0.1896  0.3847  0.4226  0.6632  0.3438  6.1234  2.3894 7.4035  2.1781 -1.280089      3.233168  
1 1 1 -3  27 1  o 82.101  1.3909 68.522  1.2187  69.866  1.7224  65.270  4.1672  83.561  1.0306 80.640  2.5838 2.920898       2.781778  
1 1 1 -3  27 2  o 69.617  1.7215 47.975  1.1477  47.316  1.5301  49.951  4.5921  68.763  1.1126 70.470  3.2582 -1.706726      3.442925  
1 1 1 -3  27 3  o 172.974 2.3227 300.930 5.6810  299.690 11.231  302.199 11.496  172.624 3.2530 173.325 3.3164 -0.7019043     4.645478  
1 1 1 -3  27 4  o 158.823 2.4014 253.691 5.3918  261.199 11.009  246.485 10.568  161.119 3.4163 156.527 3.3757 4.592499       4.802751  
1 1 1 -3  27 5  o 90.117  2.9044 81.807  2.9969  82.434  9.5090  81.518  4.3760  90.094  5.2773 90.139  2.4274 -0.4447174E-01 5.808756  
1 1 1 -3  27 6  o 73.155  1.7017 51.821  0.6921  56.395  5.0243  51.091  0.8026  74.838  3.3568 71.471  0.5615 3.367203       3.403405  
1 1 1 -3  27 7  o 101.625 2.1663 103.627 1.5926  104.235 8.5800  103.488 1.9557  101.549 4.2245 101.701 0.9615 -0.1514587     4.332566  
1 1 1 -3  27 8  o 32.775  1.5541 10.852  0.6688  10.428  1.6942  11.129  1.1051  32.219  2.6292 33.331  1.6578 -1.111301      3.108210  
1 1 1 -3  27 9  o 46.560  1.2756 21.781  0.8337  20.983  1.7692  22.492  1.5765  45.743  1.9339 47.377  1.6638 -1.633930      2.551115  
1 1 1 -3  27 10 o 32.858  1.3200 10.869  0.6067  10.275  1.2987  11.391  1.1388  32.003  2.0289 33.712  1.6890 -1.708885      2.639959  
1 1 1 -3  27 11 o 39.073  1.4136 15.218  0.7445  15.966  1.8391  14.709  1.2510  39.847  2.3077 38.299  1.6331 1.547333       2.827157  
1 1 1 -3  27 12 o 90.192  2.1577 82.984  2.6102  79.095  6.3069  85.731  4.4532  88.162  3.5769 92.221  2.4144 -4.059067      4.315492  
1 1 1 -3  27 13 o 43.089  1.7935 19.170  1.0425  16.515  2.3924  21.220  1.8476  40.294  2.9687 45.884  2.0133 -5.590271      3.587018  
1 1 1 -3  27 14 o 21.517  1.3178 4.5845  0.3864  5.2211  0.9513  4.1491  0.6506  22.729  2.0928 20.306  1.6020 2.423002       2.635583  
1 1 1 -3  27 15 o 10.269  1.2334 1.1122  0.1688  0.8519  0.3600  1.3419  0.3178  8.9908  2.0472 11.547  1.3761 -2.555971      2.466723  
1 1 1 -3  27 16 o 47.097  2.0041 23.015  1.3347  23.192  2.6640  22.838  2.6750  47.289  2.8167 46.905  2.8515 0.3835487      4.008121  
1 1 1 -3  27 17 o 16.936  1.4512 2.9923  0.3368  2.0919  0.6566  3.9404  0.6913  14.219  2.3089 19.653  1.7588 -5.434723      2.902501  
1 1 1 -3  27 18 o 17.795  1.8694 3.5113  0.3722  3.0590  1.0921  3.7452  0.5647  16.419  3.4366 19.172  1.4726 -2.753227      3.738825  
1 1 1 -3  27 19 o 6.8460  1.5881 0.4170  0.1569  0.8260  0.4916  0.2253  0.2304  8.6741  2.6165 5.0178  1.8005 3.656309       3.176202  
1 1 1 -3  27 20 o 7.5187  1.6401 0.6038  0.1733  0.7007  0.5266  0.5563  0.2584  7.9335  2.7340 7.1038  1.8123 0.8296623      3.280154  
1 1 1 -3  27 21 o 15.636  3.2681 4.3691  0.8251  3.3327  1.7361  5.3078  1.5725  12.879  4.8875 18.393  4.3397 -5.513907      6.536105  
1 1 1 -3  28 1  o 65.875  2.4665 43.558  2.2257  42.842  3.8672  44.528  5.2434  65.299  2.9612 66.450  3.9453 -1.150864      4.932967  
1 1 1 -3  28 2  o 55.521  2.0338 30.839  1.3155  30.606  1.9385  31.331  4.0934  55.276  1.7535 55.766  3.6701 -0.4905167     4.067502  
1 1 1 -3  28 3  o 65.012  1.9858 41.759  1.6466  39.823  2.5761  45.188  4.5631  63.029  2.0436 66.996  3.4055 -3.966942      3.971623  
1 1 1 -3  28 4  f 45.200  2.1339 20.590  1.0564  20.657  1.5059  20.431  3.5383  45.412  1.6581 44.988  3.9325 0.4242249      4.267806  
1 1 1 -3  28 5  o 46.817  2.5280 23.322  1.3906  25.955  2.1531  18.520  3.9269  50.876  2.1160 42.759  4.5919 8.117123       5.056020  
1 1 1 -3  28 6  o 64.547  3.6528 42.290  3.3276  43.487  6.9628  41.193  6.3738  65.390  5.3241 63.704  5.0026 1.685238       7.305635  
1 1 1 -3  28 7  o 32.925  1.6963 10.505  0.6820  12.141  2.0647  9.6985  1.0184  34.737  2.9718 31.114  1.6366 3.623755       3.392660  
1 1 1 -3  28 8  o 42.503  1.5115 17.800  0.8387  19.576  2.2420  16.738  1.3399  44.135  2.5399 40.870  1.6392 3.265156       3.022931  
1 1 1 -3  28 9  o 99.322  2.9701 97.922  2.7292  104.187 11.392  95.949  3.5890  100.820 5.6499 97.825  1.8344 2.995178       5.940237  
1 1 1 -3  28 10 f 103.804 2.4155 108.260 3.3983  113.632 8.2845  104.524 5.7617  105.782 3.9158 101.826 2.8292 3.956146       4.830932  
1 1 1 -3  28 11 o 35.463  1.3218 12.660  0.6610  11.875  1.3455  13.419  1.2991  34.371  1.9574 36.554  1.7769 -2.182442      2.643625  
1 1 1 -3  28 12 f 40.398  1.7364 16.892  0.9449  13.997  2.1413  19.179  1.6912  37.145  2.8823 43.652  1.9372 -6.506859      3.472839  
1 1 1 -3  28 13 o 32.463  1.4924 10.702  0.6757  9.9730  1.4549  11.333  1.2618  31.393  2.3173 33.534  1.8813 -2.140377      2.984848  
1 1 1 -3  28 14 o 41.438  1.6061 17.452  0.9411  17.773  1.8923  17.135  1.8722  41.820  2.2625 41.056  2.2801 0.7636147      3.212122  
1 1 1 -3  28 15 o 65.601  3.2314 46.670  2.9973  47.761  6.0910  45.613  5.9010  66.332  4.5913 64.871  4.5483 1.461082       6.462740  
1 1 1 -3  28 16 o 67.344  3.3542 50.876  3.1696  51.149  6.8046  50.638  5.9335  66.973  5.0801 67.714  4.3813 -0.7406158     6.708412  
1 1 1 -3  28 17 o 43.379  2.7137 20.688  1.6083  22.014  3.8281  19.726  2.7735  43.961  4.3539 42.796  3.2404 1.165180       5.427374  
1 1 1 -3  28 18 o 8.3257  1.6293 0.7499  0.1906  0.6046  0.5400  0.8292  0.2946  7.8212  2.7615 8.8302  1.7300 -1.009006      3.258637  
1 1 1 -3  28 19 o 10.703  1.6773 1.2651  0.2343  1.2483  0.6214  1.2753  0.3760  10.353  2.8913 11.053  1.7010 -0.7004805     3.354563  
1 1 1 -3  28 20 o 15.423  2.4041 3.0312  0.4977  3.1705  1.2306  2.9366  0.8357  14.922  4.0291 15.924  2.6241 -1.002372      4.808283  
1 1 1 -3  28 21 o 6.5931  1.5172 0.4960  0.1638  0.3500  0.3033  0.6675  0.3562  5.7360  2.0651 7.4501  2.2233 -1.714115      3.034398  
1 1 1 -3  29 1  o 116.857 8.6498 146.169 6.9564  144.737 8.4873  152.674 38.565  119.843 3.5410 113.872 16.933 5.970535       17.29969  
1 1 1 -3  29 2  o 23.771  2.1986 5.6370  0.7333  6.4456  1.6238  4.9711  1.3373  25.308  3.2081 22.234  3.0073 3.073889       4.397183  
1 1 1 -3  29 3  o 70.379  1.8684 49.923  1.8207  51.343  3.2890  48.163  4.0784  71.540  2.2987 69.218  2.9460 2.321411       3.736737  
1 1 1 -3  29 4  o 48.019  2.5394 24.014  1.5203  26.151  2.4406  20.483  4.0318  51.050  2.3904 44.987  4.4810 6.062645       5.078759  
1 1 1 -3  29 5  f 37.088  2.4071 13.924  1.2542  15.276  2.4564  12.512  2.5628  38.957  3.1527 35.219  3.6383 3.737972       4.814251  
1 1 1 -3  29 6  o 55.459  2.3661 30.893  1.7835  31.736  4.2915  30.293  3.0519  56.035  3.8294 54.884  2.7803 1.150806       4.732263  
1 1 1 -3  29 7  o 45.747  1.5561 19.922  0.7074  23.397  2.8099  18.753  0.9454  48.209  2.9143 43.285  1.0920 4.924366       3.112138  
1 1 1 -3  29 8  o 90.940  1.4636 83.381  1.6345  81.642  4.6610  84.321  2.5173  90.121  2.5860 91.759  1.3717 -1.638184      2.927257  
1 1 1 -3  29 9  f 103.672 2.2284 108.515 3.2554  109.767 6.8694  107.387 6.1878  104.191 3.2966 103.153 2.9993 1.037674       4.456818  
1 1 1 -3  29 10 o 13.735  1.1693 1.9121  0.2155  1.7903  0.5176  1.9989  0.3693  13.347  1.9391 14.122  1.3074 -0.7753706     2.338658  
1 1 1 -3  29 11 o 20.286  1.2910 4.1300  0.3656  4.2192  0.8115  4.0568  0.6652  20.476  1.9817 20.097  1.6551 0.3789368      2.581916  
1 1 1 -3  29 12 o 13.082  1.1547 1.6965  0.2041  1.8643  0.5084  1.5840  0.3409  13.603  1.8686 12.561  1.3572 1.042567       2.309422  
1 1 1 -3  29 13 o 45.211  2.0240 21.059  1.2697  19.597  2.7806  22.287  2.3366  43.633  3.1863 46.789  2.4969 -3.156231      4.048080  
1 1 1 -3  29 14 o 11.019  1.0622 1.2172  0.1646  1.4101  0.3555  1.0508  0.3066  11.828  1.5028 10.210  1.5014 1.617408       2.124319  
1 1 1 -3  29 15 o 36.358  1.8219 13.621  0.9361  13.140  1.8824  14.098  1.8620  35.694  2.6369 37.023  2.5147 -1.329510      3.643716  
1 1 1 -3  29 16 o 20.252  1.2979 4.2330  0.3630  3.8404  0.7987  4.5600  0.6653  19.324  2.0668 21.181  1.5705 -1.856991      2.595778  
1 1 1 -3  29 17 o 32.622  2.5516 11.736  1.1087  12.667  2.7963  11.124  1.8371  33.042  4.2315 32.201  2.8526 0.8407478      5.103206  
1 1 1 -3  29 18 o 30.458  3.2427 11.145  1.1832  13.010  3.3907  10.146  1.8174  30.606  5.7510 30.311  2.9980 0.2945232      6.485497  
1 1 1 -3  29 19 o 25.469  4.2528 11.559  1.5183  11.082  3.8779  11.866  2.4954  21.113  7.4058 29.824  4.1834 -8.711107      8.505684  
1 1 1 -3  29 20 o 6.0117  1.6440 0.3307  0.1983  0.2674  0.4590  0.3790  0.3493  5.9581  2.4320 6.0652  2.2128 -0.1071110     3.288040  
1 1 1 -3  30 1  o 23.089  2.5968 5.3837  0.8207  4.3353  1.4774  6.6938  1.8463  20.411  3.7601 25.767  3.5827 -5.355980      5.193640  
1 1 1 -3  30 2  o 46.969  2.3595 23.239  1.3068  25.387  2.0117  19.258  3.7292  50.319  1.9989 43.620  4.2747 6.698269       4.718949  
1 1 1 -3  30 3  o 84.126  2.2568 70.092  2.3633  67.235  3.6229  75.453  6.7976  81.857  2.2130 86.396  3.9340 -4.539215      4.513691  
1 1 1 -3  30 4  o 48.651  2.1973 23.459  1.4146  22.076  2.2989  25.671  3.6777  46.882  2.4518 50.420  3.6471 -3.538094      4.394620  
1 1 1 -3  30 5  o 71.378  1.6636 52.374  1.4987  55.822  2.4101  46.703  3.9632  74.639  1.6145 68.117  2.9091 6.522346       3.327122  
1 1 1 -3  30 6  o 53.003  3.0576 29.297  2.0143  31.414  3.2076  25.724  5.4146  55.865  2.8708 50.140  5.3995 5.725441       6.115216  
1 1 1 -3  30 7  o 118.853 2.5964 142.838 3.8186  142.902 5.9024  142.720 10.816  119.244 2.4749 118.462 4.5652 0.7819138      5.192893  
1 1 1 -3  30 8  f 128.504 1.9733 166.092 3.5663  159.380 6.6491  173.857 7.6920  125.767 2.6434 131.241 2.9305 -5.474045      3.946579  
1 1 1 -3  30 9  o 113.811 1.7845 130.690 2.8697  128.352 5.8406  132.949 5.6417  112.784 2.5893 114.837 2.4564 -2.053345      3.569093  
1 1 1 -3  30 10 o 14.057  1.1674 1.9937  0.2301  1.6755  0.4551  2.3193  0.4656  12.912  1.7622 15.201  1.5316 -2.288457      2.334748  
1 1 1 -3  30 11 o 29.892  1.4478 8.9063  0.5963  9.8481  1.4132  8.2187  1.0317  31.214  2.2638 28.571  1.8055 2.643383       2.895609  
1 1 1 -3  30 12 o 33.605  1.4434 11.374  0.6833  10.084  1.2850  12.838  1.4594  31.580  2.0346 35.630  2.0480 -4.050039      2.886849  
1 1 1 -3  30 13 o 51.070  2.8240 27.525  2.0197  27.287  4.3673  27.730  3.7573  50.644  4.3117 51.495  3.6482 -0.8507729     5.648044  
1 1 1 -3  30 14 o 13.387  1.0109 1.8213  0.1879  1.6945  0.4113  1.9279  0.3458  12.940  1.5893 13.834  1.2499 -0.8935089     2.021899  
1 1 1 -3  30 15 o 8.2592  1.1672 0.7117  0.1337  0.4858  0.2554  0.9597  0.2804  6.7847  1.8370 9.7337  1.4403 -2.948975      2.334343  
1 1 1 -3  30 16 o 48.992  3.3136 28.180  2.2868  28.040  4.7832  28.307  4.3816  48.483  4.9329 49.500  4.4258 -1.017078      6.627299  
1 1 1 -3  30 17 o 25.747  2.2402 7.2960  0.7666  7.6477  1.9239  7.0630  1.2744  25.764  3.7337 25.729  2.4765 0.3470421E-01  4.480349  
1 1 1 -3  30 18 o 13.294  1.4793 1.9110  0.2687  1.8611  0.5790  1.9542  0.5014  12.961  2.3172 13.628  1.8394 -0.6672678     2.958528  
1 1 1 -3  30 19 o 22.356  4.2058 9.4535  1.3502  9.8877  3.0460  9.1078  2.4253  21.285  6.5322 23.427  5.2997 -2.141800      8.411695  
1 1 1 -3  30 20 o 6.6072  1.7261 0.4591  0.1969  0.7521  0.5432  0.2926  0.3088  7.7449  2.7662 5.4696  2.0655 2.275269       3.452274  
1 1 1 -3  31 1  o 74.903  0.8526 55.156  0.7525  53.279  1.1077  59.134  2.3465  72.976  0.7589 76.830  1.5271 -3.853477      1.705269  
1 1 1 -3  31 2  o 62.022  1.5915 38.548  1.3188  38.252  2.2043  38.988  3.2829  61.771  1.7843 62.272  2.6360 -0.5001183     3.183073  
1 1 1 -3  31 3  o 36.128  2.1580 14.549  0.8079  16.602  1.1793  10.083  2.5650  40.712  1.4484 31.545  4.0656 9.166611       4.315933  
1 1 1 -3  31 4  o 18.419  1.7754 3.2212  0.4393  4.7548  1.1611  2.2878  0.7067  21.744  2.6698 15.093  2.3411 6.651487       3.550885  
1 1 1 -3  31 5  o 111.523 3.4345 129.022 4.6642  134.532 7.2283  119.000 13.149  115.541 3.1280 107.505 6.1154 8.035461       6.868936  
1 1 1 -3  31 6  o 32.055  2.3098 10.491  0.9620  10.865  1.5772  9.9051  2.4665  32.871  2.3991 31.239  3.9479 1.632664       4.619664  
1 1 1 -3  31 7  o 43.508  2.9436 20.044  1.5165  21.614  2.3334  17.129  4.3315  46.315  2.5191 40.701  5.3210 5.613827       5.887170  
1 1 1 -3  31 8  o 21.040  1.2487 4.0722  0.3333  6.0303  1.0075  3.1039  0.4982  24.485  2.0573 17.594  1.4157 6.891655       2.497338  
1 1 1 -3  31 9  o 30.818  1.4799 9.5648  0.6398  9.5980  1.3821  9.5363  1.1911  30.851  2.2400 30.785  1.9346 0.6667519E-01  2.959747  
1 1 1 -3  31 10 o 56.731  2.1151 32.040  1.5541  36.023  4.2329  29.729  2.4557  59.228  3.5734 54.233  2.2641 4.995483       4.230280  
1 1 1 -3  31 11 f 16.264  1.1055 2.6591  0.2515  2.0974  0.4742  3.2936  0.5356  14.432  1.6428 18.096  1.4798 -3.664906      2.211070  
1 1 1 -3  31 12 o 32.058  1.4802 10.438  0.6702  10.070  1.3602  10.796  1.3212  31.485  2.1601 32.631  2.0244 -1.146473      2.960428  
1 1 1 -3  31 13 o 28.611  1.5913 8.3565  0.6326  8.5262  1.4260  8.2212  1.1369  28.805  2.4753 28.418  2.0003 0.3871765      3.182506  
1 1 1 -3  31 14 o 27.953  1.5869 8.0614  0.6204  7.6388  1.3278  8.4320  1.1647  27.194  2.4414 28.713  2.0281 -1.519547      3.173875  
1 1 1 -3  31 15 o 11.886  1.0195 1.3910  0.1585  1.6286  0.4292  1.2520  0.2512  12.633  1.6989 11.139  1.1274 1.493441       2.038965  
1 1 1 -3  31 16 o 11.074  1.1102 1.2535  0.1736  1.1460  0.3353  1.3690  0.3599  10.580  1.5845 11.568  1.5556 -0.9887676     2.220451  
1 1 1 -3  31 17 o 23.137  2.5023 6.0610  0.7064  7.0311  1.9917  5.5278  1.0948  23.600  4.3838 22.674  2.4141 0.9261112      5.004554  
1 1 1 -3  31 18 o 12.471  1.8318 1.8077  0.3094  1.6386  0.7124  1.9375  0.5470  11.566  3.0398 13.375  2.0450 -1.808710      3.663612  
1 1 1 -3  31 19 o 11.487  1.6221 1.4493  0.2350  2.1214  0.6641  1.0812  0.3638  13.210  2.6064 9.7632  1.9316 3.447056       3.244163  
1 1 1 -3  32 1  o 19.007  2.1590 3.7060  0.5635  3.9548  1.0909  3.4400  1.1655  19.828  2.7510 18.186  3.3282 1.641369       4.317978  
1 1 1 -3  32 2  o 73.910  0.5698 54.433  0.5744  53.239  0.9876  56.092  1.3727  72.951  0.6769 74.869  0.9167 -1.917755      1.139537  
1 1 1 -3  32 3  o 79.981  1.1808 64.088  1.3103  63.789  2.3516  64.464  2.9591  79.792  1.4736 80.170  1.8455 -0.3774185     2.361660  
1 1 1 -3  32 4  o 18.258  2.1908 3.4316  0.5472  4.1998  1.1382  2.7203  1.0538  20.413  2.7880 16.102  3.3801 4.311766       4.381565  
1 1 1 -3  32 5  o 153.780 9.8902 291.761 20.943  313.635 38.820  266.137 45.477  164.172 11.823 143.388 15.858 20.78354       19.78030  
1 1 1 -3  32 6  o 103.959 5.0913 115.192 4.2138  115.151 5.3422  115.347 19.950  106.865 2.4995 101.052 9.8710 5.813614       10.18254  
1 1 1 -3  32 7  o 21.801  1.9231 4.5391  0.5425  3.7588  0.8364  5.9797  1.5440  19.323  2.1642 24.279  3.1796 -4.955856      3.846273  
1 1 1 -3  32 8  o 78.630  1.7479 63.194  1.6529  64.634  2.5174  60.440  4.8135  80.212  1.5692 77.047  3.1237 3.164803       3.495707  
1 1 1 -3  32 9  o 46.342  1.8815 21.348  0.9098  22.860  3.3046  20.774  1.2554  47.197  3.5009 45.486  1.3800 1.711662       3.763046  
1 1 1 -3  32 10 o 21.818  1.3870 4.7793  0.4210  5.0916  0.9576  4.5343  0.7514  22.430  2.1347 21.206  1.7716 1.223766       2.774058  
1 1 1 -3  32 11 o 48.378  2.7978 24.468  1.8053  25.538  4.5261  23.758  3.0031  48.799  4.6375 47.957  3.1310 0.8413582      5.595523  
1 1 1 -3  32 12 o 17.160  1.0159 2.9024  0.2387  3.4561  0.5859  2.5218  0.4027  18.493  1.5842 15.826  1.2722 2.666845       2.031792  
1 1 1 -3  32 13 o 19.829  1.3167 4.0275  0.3653  3.5215  0.7520  4.5054  0.7103  18.579  2.0239 21.079  1.6849 -2.499834      2.633461  
1 1 1 -3  32 14 o 13.115  0.9473 1.7514  0.1705  1.6623  0.3892  1.8209  0.3035  12.794  1.5210 13.436  1.1295 -0.6425142     1.894504  
1 1 1 -3  32 15 o 18.844  1.2924 3.6736  0.3412  3.3823  0.7151  3.9395  0.6527  18.080  1.9778 19.609  1.6642 -1.528788      2.584803  
1 1 1 -3  32 16 o 37.853  3.4323 18.072  1.7948  17.998  4.0061  18.132  3.2514  36.752  5.4502 38.954  4.1734 -2.201889      6.864548  
1 1 1 -3  32 17 o 15.457  1.4803 2.4575  0.3061  3.2153  0.8093  1.9964  0.4923  17.149  2.3596 13.765  1.7880 3.383431       2.960514  
1 1 1 -3  32 18 o 11.246  1.9762 1.4852  0.2818  1.8004  0.8368  1.3252  0.4249  11.639  3.3898 10.853  2.0325 0.7857866      3.952435  
1 1 1 -3  32 19 o 11.128  1.7850 1.5566  0.2774  1.1891  0.5418  1.9421  0.5683  9.5571  2.7098 12.699  2.3240 -3.141841      3.569904  
1 1 1 -3  33 1  o 12.241  1.5203 0.0000  0.0000  ?       ?       1.5024  0.3722  ?       ?      12.241  1.5203 ?              ?         
1 1 1 -3  33 2  o 61.490  0.7368 0.0000  0.0000  ?       ?       37.835  0.9061  ?       ?      61.490  0.7368 ?              ?         
1 1 1 -3  33 3  o 34.878  1.3512 12.194  0.9425  12.194  0.9425  ?       ?       34.878  1.3512 ?       ?      ?              ?         
1 1 1 -3  33 4  o 20.016  1.5614 4.0702  0.4221  5.9722  0.9240  2.4709  0.7770  24.379  1.8952 15.654  2.4819 8.724933       3.122732  
1 1 1 -3  33 5  o 6.7311  1.0506 0.5026  0.0962  0.6665  0.1581  0.2476  0.2459  8.1586  0.9690 5.3037  1.8645 2.854976       2.101229  
1 1 1 -3  33 6  o 39.738  2.5017 17.355  1.2353  21.816  2.1349  11.229  2.9317  46.504  2.2954 32.972  4.4458 13.53185       5.003351  
1 1 1 -3  33 7  o 60.978  3.1170 38.928  2.1841  39.475  3.2276  37.784  6.7557  62.406  2.5859 59.550  5.6723 2.856735       6.233963  
1 1 1 -3  33 8  o 38.273  3.0995 15.193  1.5082  14.959  2.3850  15.596  4.1028  38.264  3.1164 38.282  5.3587 -0.1806641E-01 6.198983  
1 1 1 -3  33 9  o 29.081  2.6597 8.7454  1.0146  8.5833  1.6559  9.0019  2.6195  28.969  2.8581 29.194  4.4865 -0.2249355     5.319499  
1 1 1 -3  33 10 o 16.268  0.9381 2.6209  0.2106  2.9953  0.5009  2.3493  0.3634  17.245  1.4521 15.291  1.1881 1.954401       1.876261  
1 1 1 -3  33 11 o 13.587  0.9481 1.8505  0.1795  1.9542  0.4053  1.7682  0.3221  13.918  1.4561 13.257  1.2148 0.6613932      1.896294  
1 1 1 -3  33 12 o 4.9895  1.0255 0.2524  0.0741  0.2716  0.1841  0.2395  0.1240  5.1883  1.6085 4.7907  1.2726 0.3976669      2.051053  
1 1 1 -3  33 13 o 22.681  1.3075 5.2459  0.4162  5.4708  0.9064  5.0549  0.7697  23.097  1.9622 22.264  1.7286 0.8333282      2.614992  
1 1 1 -3  33 14 o 11.530  0.9460 1.3491  0.1542  1.3948  0.3126  1.3047  0.3044  11.723  1.3332 11.337  1.3426 0.3861313      1.892088  
1 1 1 -3  33 15 o 26.376  2.3283 7.6918  0.8373  8.4562  2.0217  7.1515  1.4293  27.081  3.7328 25.672  2.7838 1.408907       4.656514  
1 1 1 -3  33 16 o 12.462  1.2964 1.6302  0.2270  1.6572  0.4881  1.6068  0.4242  12.520  1.9493 12.405  1.7098 0.1143122      2.592862  
1 1 1 -3  33 17 o 18.373  1.8655 3.8598  0.4821  4.2898  1.0479  3.4934  0.8929  19.237  2.7236 17.509  2.5499 1.728289       3.730967  
1 1 1 -3  33 18 o 15.725  3.5447 5.3585  0.9605  5.9375  2.8442  5.0633  1.4503  13.355  5.7824 18.095  4.1014 -4.739967      7.089306  
1 1 1 -3  34 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  34 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  34 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  34 4  o 20.760  1.4246 4.2324  0.3860  7.3479  0.9548  2.1183  0.6479  27.031  1.7661 14.489  2.2359 12.54190       2.849297  
1 1 1 -3  34 5  o 84.813  0.5964 72.095  0.6915  72.429  1.2044  71.644  1.6235  85.062  0.7080 84.564  0.9600 0.4980011      1.192780  
1 1 1 -3  34 6  o 19.823  1.7995 3.7790  0.4742  2.9893  0.7520  5.1268  1.2835  17.201  2.1860 22.445  2.8592 -5.244205      3.599097  
1 1 1 -3  34 7  o 21.196  2.4651 4.2850  0.5484  3.7123  0.7521  5.8274  2.0254  19.177  1.9610 23.216  4.5235 -4.039158      4.930290  
1 1 1 -3  34 8  o 24.993  2.4805 6.7064  0.8213  8.5277  1.6180  4.8289  1.6679  28.858  2.8033 21.129  4.0931 7.729099       4.961085  
1 1 1 -3  34 9  o 62.373  3.0446 41.298  2.6793  38.984  5.0927  43.867  5.6536  60.624  4.2003 64.122  4.4085 -3.498577      6.089103  
1 1 1 -3  34 10 o 23.341  1.3822 4.7887  0.3951  8.7093  1.3086  3.0931  0.5660  29.194  2.2412 17.488  1.6182 11.70600       2.764326  
1 1 1 -3  34 11 f 12.173  0.7996 1.4492  0.1320  1.7518  0.3336  1.2512  0.2183  13.186  1.2651 11.161  0.9781 2.025354       1.599108  
1 1 1 -3  34 12 o 28.363  1.8235 7.7753  0.6648  11.301  1.9499  5.9514  1.0087  32.675  2.9838 24.051  2.0971 8.624332       3.647037  
1 1 1 -3  34 13 o 34.201  2.6716 12.845  1.2747  15.874  2.9144  10.489  2.2658  37.646  3.8708 30.757  3.6833 6.888395       5.343206  
1 1 1 -3  34 14 o 17.870  1.2539 3.2935  0.3163  3.6129  0.6548  2.9951  0.6118  18.715  1.7494 17.025  1.7967 1.689524       2.507716  
1 1 1 -3  34 15 o 25.481  2.4871 7.5914  0.8934  8.3701  1.8194  6.8402  1.7554  26.905  3.3812 24.056  3.6484 2.848577       4.974286  
1 1 1 -3  34 16 o 12.316  1.6954 1.6288  0.2645  2.2745  0.7347  1.2656  0.4133  13.935  2.7336 10.696  2.0062 3.239654       3.390810  
1 1 1 -3  34 17 o 12.483  1.6656 1.7973  0.2791  2.1062  0.6414  1.5593  0.4943  13.332  2.4979 11.635  2.2040 1.696864       3.331219  
1 1 1 -3  34 18 f 6.1190  1.1273 0.4251  0.1016  0.5706  0.2076  0.2857  0.1990  7.1371  1.5017 5.1009  1.6818 2.036225       2.254633  
1 1 1 -3  35 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  35 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  35 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  35 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  35 5  o 4.8351  0.7116 0.2341  0.0688  0.2341  0.0688  ?       ?       4.8351  0.7116 ?       ?      ?              ?         
1 1 1 -3  35 6  f 61.538  1.6056 39.486  0.7227  40.146  0.8956  36.728  3.7436  63.315  0.7073 59.760  3.1322 3.555099       3.211101  
1 1 1 -3  35 7  o 15.088  1.4771 2.4272  0.2809  2.7741  0.4820  1.9426  0.6733  16.597  1.4520 13.578  2.5727 3.019257       2.954172  
1 1 1 -3  35 8  f 63.631  2.3185 42.594  1.9410  44.911  3.2626  39.192  4.7917  66.307  2.4602 60.955  3.9306 5.352222       4.637035  
1 1 1 -3  35 9  o 17.005  1.7551 2.9605  0.4101  2.8688  0.7148  3.0839  0.9619  16.760  2.1326 17.249  2.7881 -0.4896202     3.510203  
1 1 1 -3  35 10 f 26.236  3.1681 7.9105  1.0410  8.8913  1.7493  6.4690  2.5709  29.174  2.9980 23.298  5.5821 5.876431       6.336267  
1 1 1 -3  35 11 o 43.735  2.4505 19.709  1.1063  22.899  4.0981  18.529  1.5154  44.867  4.5669 42.604  1.7784 2.262825       4.900991  
1 1 1 -3  35 12 o 15.732  1.1852 2.4709  0.2515  2.8801  0.6379  2.2046  0.4152  16.732  1.9061 14.733  1.4090 1.999546       2.370351  
1 1 1 -3  35 13 o 14.835  1.2141 2.1185  0.2393  3.1967  0.6542  1.4968  0.3772  17.581  1.8606 12.090  1.5601 5.491381       2.428135  
1 1 1 -3  35 14 o 10.777  1.2168 1.1862  0.1819  1.3720  0.4253  1.0474  0.3180  11.473  1.8534 10.081  1.5771 1.392092       2.433595  
1 1 1 -3  35 15 o 19.350  2.3681 4.4687  0.6248  5.9015  1.4197  3.3425  1.1159  22.343  3.1771 16.356  3.5125 5.986517       4.736142  
1 1 1 -3  35 16 o 8.4128  1.2419 0.7658  0.1462  1.1039  0.3269  0.4924  0.2644  10.194  1.6033 6.6316  1.8972 3.562387       2.483871  
1 1 1 -3  35 17 o 8.9392  1.5573 0.9373  0.1897  1.1428  0.4643  0.7953  0.3207  9.6226  2.4145 8.2559  1.9674 1.366738       3.114620  
1 1 1 -3  36 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  36 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  36 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  36 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  36 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  36 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  36 7  o 9.1394  0.7690 0.8373  0.1406  0.8373  0.1406  ?       ?       9.1394  0.7690 ?       ?      ?              ?         
1 1 1 -3  36 8  o 17.891  1.8806 3.2526  0.6729  3.2526  0.6729  ?       ?       17.891  1.8806 ?       ?      ?              ?         
1 1 1 -3  36 9  o 17.843  1.8450 3.2444  0.6584  3.2444  0.6584  ?       ?       17.843  1.8450 ?       ?      ?              ?         
1 1 1 -3  36 10 o 5.7284  1.1918 0.3435  0.1320  0.3435  0.1320  ?       ?       5.7284  1.1918 ?       ?      ?              ?         
1 1 1 -3  36 11 o 19.646  2.3297 4.0281  0.9154  4.0281  0.9154  ?       ?       19.646  2.3297 ?       ?      ?              ?         
1 1 1 -3  36 12 o 4.8726  0.9267 0.2500  0.0680  0.1542  0.1468  0.3327  0.1267  4.1167  1.4414 5.6286  1.1652 -1.511863      1.853447  
1 1 1 -3  36 13 o 8.9836  0.8056 0.8163  0.1014  0.9970  0.2180  0.6591  0.1897  9.9143  1.0993 8.0529  1.1781 1.861409       1.611287  
1 1 1 -3  36 14 o 22.222  2.4743 5.6818  0.7241  7.5803  1.9718  4.5799  1.1444  24.375  4.0447 20.069  2.8511 4.305746       4.948575  
1 1 1 -3  36 15 o 14.405  2.5408 2.4743  0.4448  4.1475  1.4440  1.7294  0.6429  16.837  4.2781 11.973  2.7423 4.864000       5.081575  
1 1 1 -3  36 16 o 5.1384  1.0933 0.2324  0.0730  0.5414  0.2555  0.1088  0.1022  6.8717  1.8270 3.4051  1.2015 3.466543       2.186649  
1 1 1 -3  37 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  37 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  37 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  37 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  37 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  37 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  37 7  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  37 8  o 13.939  2.6562 2.0883  0.7139  2.0883  0.7139  ?       ?       13.939  2.6562 ?       ?      ?              ?         
1 1 1 -3  37 9  o 23.650  2.7277 5.8808  1.2902  5.8808  1.2902  ?       ?       23.650  2.7277 ?       ?      ?              ?         
1 1 1 -3  37 10 o 5.0343  1.1342 0.2663  0.1115  0.2663  0.1115  ?       ?       5.0343  1.1342 ?       ?      ?              ?         
1 1 1 -3  37 11 o 20.980  3.0816 4.8240  1.2930  4.8240  1.2930  ?       ?       20.980  3.0816 ?       ?      ?              ?         
1 1 1 -3  37 12 o 21.675  3.2766 5.2945  1.4204  5.2945  1.4204  ?       ?       21.675  3.2766 ?       ?      ?              ?         
1 1 1 -3  37 13 o 11.974  1.6456 1.4458  0.2582  2.6313  0.7291  0.7959  0.3998  15.534  2.3469 8.4143  2.3073 7.119460       3.291196  
1 1 1 -3  37 14 o 15.884  2.2329 2.8172  0.4120  4.2590  1.3565  2.1883  0.5917  17.646  3.9438 14.122  2.0950 3.523984       4.465740  
1 1 1 -3  37 15 f 9.5525  1.8558 1.0327  0.3419  1.0327  0.3419  ?       ?       9.5525  1.8558 ?       ?      ?              ?         
1 1 1 -3  37 16 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  38 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  38 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  38 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  38 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  38 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  38 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  38 7  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  38 8  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  38 9  o 6.3649  1.1515 0.4223  0.1412  0.4223  0.1412  ?       ?       6.3649  1.1515 ?       ?      ?              ?         
1 1 1 -3  38 10 o 26.470  5.1723 9.1195  2.6406  9.1195  2.6406  ?       ?       26.470  5.1723 ?       ?      ?              ?         
1 1 1 -3  38 11 f 14.556  1.8504 2.2090  0.5387  2.2090  0.5387  ?       ?       14.556  1.8504 ?       ?      ?              ?         
1 1 1 -3  38 12 o 8.6470  1.1189 0.7633  0.1935  0.7633  0.1935  ?       ?       8.6470  1.1189 ?       ?      ?              ?         
1 1 1 -3  38 13 o 14.721  2.2504 2.4073  0.6625  2.4073  0.6625  ?       ?       14.721  2.2504 ?       ?      ?              ?         
1 1 1 -3  38 14 o 11.563  1.5280 1.4273  0.3534  1.4273  0.3534  ?       ?       11.563  1.5280 ?       ?      ?              ?         
1 1 1 -3  38 15 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  39 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  39 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  39 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  39 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  39 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  39 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  39 7  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  39 8  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  39 9  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  39 10 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  39 11 o 13.966  2.7280 2.2542  0.7348  2.2542  0.7348  ?       ?       13.966  2.7280 ?       ?      ?              ?         
1 1 1 -3  39 12 o 5.9594  1.1140 0.3759  0.1279  0.3759  0.1279  ?       ?       5.9594  1.1140 ?       ?      ?              ?         
1 1 1 -3  39 13 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  39 14 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  40 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  40 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  40 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  40 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  40 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  40 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  40 7  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  40 8  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  40 9  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  40 10 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  40 11 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  40 12 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  40 13 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  41 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  41 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  41 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  41 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  41 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  41 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  41 7  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  41 8  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  41 9  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  41 10 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  41 11 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  41 12 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  42 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  42 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  42 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  42 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  42 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  42 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  42 7  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  42 8  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  42 9  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  42 10 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  43 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  43 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  43 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  43 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  43 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  43 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  43 7  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  43 8  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  43 9  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  44 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  44 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  44 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  44 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  44 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  44 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  44 7  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  45 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  45 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  45 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  45 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -3  45 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  0  1  o 422.307 4.9343 1786.75 41.663  1786.75 41.663  1786.75 41.663  422.307 4.9343 422.307 4.9343 0.000000       0.000000  
1 1 1 -2  0  2  o 72.932  2.3508 53.375  3.4212  53.375  3.4212  53.375  3.4212  72.932  2.3508 72.932  2.3508 0.000000       0.000000  
1 1 1 -2  0  3  f 30.875  2.8583 9.7700  1.2180  10.818  2.7581  8.9415  2.1811  32.606  4.2278 29.145  3.8477 0.000000       0.000000  
1 1 1 -2  0  4  f 8.8964  2.3048 0.8928  0.2261  1.6650  0.7745  0.5744  0.3194  11.356  3.8254 6.4366  2.5720 0.000000       0.000000  
1 1 1 -2  0  5  o 274.113 2.7203 753.477 10.540  747.415 20.965  759.607 21.199  273.005 3.8413 275.221 3.8529 0.000000       0.000000  
1 1 1 -2  0  6  o 6.5961  1.9869 0.5592  0.1925  0.2727  0.3134  1.0154  0.4991  4.4247  2.4511 8.7676  3.1278 0.000000       0.000000  
1 1 1 -2  0  7  o 66.318  2.1357 44.486  1.9793  47.777  3.8185  40.943  4.1095  68.928  2.7798 63.708  3.2431 0.000000       0.000000  
1 1 1 -2  0  8  o 129.768 2.3774 168.924 4.3528  171.908 8.5620  165.838 8.8540  130.946 3.2738 128.590 3.4482 0.000000       0.000000  
1 1 1 -2  0  9  o 190.923 2.2164 361.468 5.7141  385.556 14.114  345.081 9.6015  196.176 3.5999 185.670 2.5868 0.000000       0.000000  
1 1 1 -2  0  10 f 34.291  3.7572 12.467  1.5448  12.955  4.0172  12.162  2.5100  34.324  6.5168 34.259  3.7414 0.000000       0.000000  
1 1 1 -2  0  11 o 180.241 2.8542 322.610 6.8376  341.624 17.415  310.318 11.258  184.484 4.7267 175.999 3.2006 0.000000       0.000000  
1 1 1 -2  0  12 o 229.375 2.6257 527.737 8.2131  525.338 19.382  529.503 14.253  228.837 4.2380 229.913 3.1009 0.000000       0.000000  
1 1 1 -2  0  13 o 267.213 2.8805 714.204 10.454  730.643 25.145  702.507 17.892  269.694 4.6649 264.732 3.3805 0.000000       0.000000  
1 1 1 -2  0  14 o 89.974  3.7570 82.089  4.7143  79.862  8.7728  84.675  10.190  88.732  4.9762 91.217  5.6301 0.000000       0.000000  
1 1 1 -2  0  15 o 86.778  2.8436 76.449  3.3724  73.760  7.7287  78.531  5.9832  85.275  4.5591 88.280  3.3997 0.000000       0.000000  
1 1 1 -2  0  16 o 92.461  2.7991 86.442  3.5592  85.448  8.1018  87.221  6.3479  91.869  4.4314 93.053  3.4210 0.000000       0.000000  
1 1 1 -2  0  17 o 58.711  2.8311 35.591  2.1382  33.057  5.4221  37.241  3.5303  56.685  4.8508 60.738  2.9206 0.000000       0.000000  
1 1 1 -2  0  18 o 9.6092  2.6530 1.1857  0.3043  1.3865  1.0076  1.0989  0.4359  9.6715  4.6008 9.5468  2.6431 0.000000       0.000000  
1 1 1 -2  0  19 o 30.831  1.7530 9.2064  0.7026  12.202  1.9354  7.4991  1.1030  34.531  2.8397 27.131  2.0562 0.000000       0.000000  
1 1 1 -2  0  20 o 50.714  1.8076 26.189  1.2661  24.492  2.7691  27.618  2.3328  49.109  2.8391 52.319  2.2382 0.000000       0.000000  
1 1 1 -2  0  21 o 15.611  1.8314 2.7061  0.3251  2.3939  0.8236  2.9097  0.5371  14.420  3.2819 16.802  1.6265 0.000000       0.000000  
1 1 1 -2  0  22 o 13.016  3.3744 2.0247  0.7576  2.0247  0.7576  2.0247  0.7576  13.016  3.3744 13.016  3.3744 0.000000       0.000000  
1 1 1 -2  0  23 o 15.039  4.2065 2.8176  1.0936  2.8176  1.0936  2.8176  1.0936  15.039  4.2065 15.039  4.2065 0.000000       0.000000  
1 1 1 -2  0  24 o 5.1283  2.9961 0.3488  0.5023  0.3488  0.5023  0.3488  0.5023  5.1283  2.9961 5.1283  2.9961 0.000000       0.000000  
1 1 1 -2  0  25 o 4.6350  2.7907 0.2626  0.4582  0.2626  0.4582  0.2626  0.4582  4.6350  2.7907 4.6350  2.7907 0.000000       0.000000  
1 1 1 -2  0  26 o 5.4268  2.8678 0.4796  0.4115  0.4796  0.4115  0.4796  0.4115  5.4268  2.8678 5.4268  2.8678 0.000000       0.000000  
1 1 1 -2  1  1  o 65.044  0.9298 42.376  0.8318  41.876  1.9179  42.759  1.4690  64.703  1.4821 65.386  1.1233 -0.6826401     1.859667  
1 1 1 -2  1  2  o 178.182 2.2590 318.501 5.4047  314.783 13.215  321.074 9.1451  177.257 3.7275 179.107 2.5530 -1.850815      4.517961  
1 1 1 -2  1  3  o 108.611 1.9456 117.998 2.9816  120.993 6.2519  115.268 5.7000  109.922 2.8438 107.300 2.6561 2.622711       3.891287  
1 1 1 -2  1  4  o 53.199  1.5681 27.723  1.1438  32.777  2.7928  24.217  1.9372  57.211  2.4408 49.188  1.9692 8.022903       3.136104  
1 1 1 -2  1  5  o 82.458  1.3041 68.050  1.5191  68.543  3.1289  67.584  2.9527  82.746  1.8906 82.170  1.7967 0.5766525      2.608171  
1 1 1 -2  1  6  o 11.285  1.2504 1.2151  0.1836  0.7096  0.2947  2.0504  0.4869  8.2559  1.8331 14.313  1.7010 -6.057243      2.500734  
1 1 1 -2  1  7  o 78.835  1.6108 62.349  1.7832  60.106  3.7791  64.353  3.3762  77.484  2.4387 80.186  2.1052 -2.702377      3.221658  
1 1 1 -2  1  8  o 244.631 1.8483 598.778 6.3920  587.004 12.520  611.060 13.060  242.177 2.5848 247.085 2.6427 -4.907593      3.696670  
1 1 1 -2  1  9  o 224.232 1.6382 504.656 5.1299  486.141 11.145  520.446 9.5046  220.396 2.5285 228.069 2.0837 -7.673706      3.276417  
1 1 1 -2  1  10 o 29.449  1.5110 8.6988  0.6267  8.2003  1.2915  9.1686  1.2175  28.626  2.2558 30.272  2.0109 -1.645212      3.022008  
1 1 1 -2  1  11 o 47.804  2.0496 22.878  1.3849  21.777  2.7243  24.017  2.8170  46.634  2.9209 48.975  2.8760 -2.340820      4.099167  
1 1 1 -2  1  12 o 154.154 1.8458 238.035 4.0239  235.760 8.0559  240.305 8.0395  153.417 2.6255 154.891 2.5952 -1.474701      3.691665  
1 1 1 -2  1  13 o 77.294  2.3958 60.344  2.5590  63.153  4.6320  56.876  5.7181  79.355  2.9185 75.233  3.8002 4.121780       4.791632  
1 1 1 -2  1  14 o 112.414 1.8525 127.198 2.8979  121.916 6.3676  131.609 5.3181  110.231 2.8883 114.597 2.3204 -4.366142      3.704921  
1 1 1 -2  1  15 o 13.075  1.5122 1.7266  0.2638  2.6294  0.6073  1.0333  0.4664  16.199  1.8743 9.9500  2.3735 6.249414       3.024324  
1 1 1 -2  1  16 o 108.643 2.0319 119.565 2.9321  113.662 7.2334  123.588 4.9308  106.268 3.4033 111.017 2.2207 -4.748734      4.063793  
1 1 1 -2  1  17 o 86.503  2.7218 75.505  3.3270  75.472  6.8101  75.537  6.5051  86.467  3.9380 86.540  3.7584 -0.7330322E-01 5.443674  
1 1 1 -2  1  18 o 66.795  1.6900 44.822  1.5819  44.460  3.4210  45.133  2.9425  66.523  2.5713 67.067  2.1937 -0.5437546     3.379961  
1 1 1 -2  1  19 o 38.831  1.3005 15.072  0.7103  15.911  1.5352  14.349  1.3218  39.829  1.9272 37.833  1.7469 1.995815       2.601096  
1 1 1 -2  1  20 o 40.030  1.0491 15.995  0.5896  17.205  1.2931  14.981  1.0836  41.408  1.5613 38.652  1.4017 2.756268       2.098253  
1 1 1 -2  1  21 o 32.685  1.2326 10.727  0.5508  10.561  0.9540  10.953  1.3035  32.420  1.4713 32.950  1.9780 -0.5304604     2.465225  
1 1 1 -2  1  22 o 62.611  2.2659 40.588  1.9376  40.722  4.5575  40.489  3.3707  62.376  3.6533 62.846  2.6817 -0.4704208     4.531887  
1 1 1 -2  1  23 o 38.017  1.8675 14.901  0.9183  15.618  2.4450  14.469  1.4706  38.408  3.1829 37.625  1.9543 0.7832794      3.735009  
1 1 1 -2  1  24 o 31.463  2.7786 11.287  1.2254  10.207  2.5183  12.310  2.3868  29.679  4.2425 33.247  3.5894 -3.568506      5.557253  
1 1 1 -2  1  25 o 9.1362  2.1697 0.9309  0.3316  1.0965  0.6949  0.7797  0.6343  9.7491  3.1405 8.5232  2.9946 1.225889       4.339390  
1 1 1 -2  1  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  2  1  o 178.471 1.7603 319.128 4.4353  332.445 8.7295  305.375 9.0162  182.265 2.3947 174.677 2.5808 7.588272       3.520689  
1 1 1 -2  2  2  o 159.310 1.7112 253.608 3.8490  241.454 7.3759  266.871 8.0497  155.327 2.3743 163.293 2.4648 -7.965836      3.422370  
1 1 1 -2  2  3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  2  4  o 58.690  1.2532 34.949  1.0106  30.701  2.2332  38.460  1.8460  55.381  2.0163 61.999  1.4888 -6.618462      2.506343  
1 1 1 -2  2  5  o 64.990  1.1332 42.331  1.0303  41.543  2.2369  43.003  1.9101  64.424  1.7361 65.556  1.4568 -1.131210      2.266367  
1 1 1 -2  2  6  o 74.423  1.3966 55.257  1.4244  56.784  3.3588  54.133  2.4734  75.301  2.2303 73.545  1.6815 1.756363       2.793154  
1 1 1 -2  2  7  o 94.675  1.8297 89.600  2.4460  84.999  4.6884  94.619  5.1139  92.140  2.5442 97.210  2.6303 -5.070244      3.659447  
1 1 1 -2  2  8  o 165.398 1.5786 273.881 3.6766  276.474 7.0023  271.015 7.7411  166.228 2.1062 164.567 2.3520 1.660767       3.157201  
1 1 1 -2  2  9  o 235.047 1.7112 552.084 5.5818  560.059 12.629  545.767 10.003  236.547 2.6695 233.548 2.1415 2.999313       3.422300  
1 1 1 -2  2  10 o 147.681 1.8774 218.350 3.9194  225.979 7.8591  210.760 7.8187  150.257 2.6152 145.105 2.6942 5.151779       3.754720  
1 1 1 -2  2  11 o 127.397 1.8699 163.079 3.1766  165.553 5.3342  159.436 7.8536  128.623 2.0736 126.170 3.1123 2.452782       3.739801  
1 1 1 -2  2  12 o 175.500 1.8065 309.334 4.4576  323.847 8.5451  293.508 9.3186  179.834 2.3758 171.166 2.7221 8.667404       3.613096  
1 1 1 -2  2  13 o 148.341 2.0422 218.805 4.0293  211.515 6.6390  230.059 10.251  145.305 2.2845 151.378 3.3858 -6.072968      4.084432  
1 1 1 -2  2  14 o 115.123 2.1930 134.249 3.5212  117.233 7.3628  149.847 6.7489  108.022 3.4080 122.225 2.7609 -14.20233      4.385969  
1 1 1 -2  2  15 o 47.537  1.2065 22.557  0.8055  23.772  1.7546  21.525  1.4890  48.713  1.8010 46.362  1.6059 2.351189       2.412991  
1 1 1 -2  2  16 o 30.985  1.2590 9.6189  0.5516  9.4233  1.1053  9.8137  1.1010  30.670  1.8019 31.300  1.7587 -0.6302261     2.517961  
1 1 1 -2  2  17 o 88.373  2.6924 78.786  3.3647  79.972  6.7843  77.619  6.6753  89.032  3.8100 87.713  3.8052 1.318184       5.384778  
1 1 1 -2  2  18 o 103.143 2.1286 106.729 3.0435  104.121 5.4177  110.073 6.9448  101.782 2.6614 104.504 3.3227 -2.721252      4.257200  
1 1 1 -2  2  19 o 49.507  1.2765 24.574  0.8925  24.650  1.8422  24.502  1.7313  49.578  1.8579 49.437  1.7510 0.1411362      2.552998  
1 1 1 -2  2  20 o 35.874  1.1532 12.927  0.5820  13.079  1.1035  12.757  1.2315  36.106  1.5281 35.643  1.7276 0.4629593      2.306448  
1 1 1 -2  2  21 o 40.699  1.1232 16.614  0.6444  15.709  1.2147  17.637  1.3724  39.529  1.5364 41.869  1.6389 -2.339340      2.246473  
1 1 1 -2  2  22 o 11.525  1.3970 1.3910  0.2158  0.8440  0.4062  2.0112  0.4606  8.9350  2.2681 14.116  1.6315 -5.180707      2.793991  
1 1 1 -2  2  23 o 36.404  1.9010 13.892  0.9434  13.271  2.1886  14.363  1.6582  35.448  3.0870 37.360  2.2192 -1.912365      3.801952  
1 1 1 -2  2  24 o 10.537  2.0762 1.2271  0.3289  0.8838  0.6507  1.5780  0.6649  9.1492  3.0412 11.925  2.8274 -2.775404      4.152481  
1 1 1 -2  2  25 o 18.922  1.6921 3.8755  0.4510  3.3785  0.8683  4.4127  0.9384  17.617  2.4644 20.227  2.3195 -2.610592      3.384297  
1 1 1 -2  2  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  3  1  o 58.979  1.0100 34.661  0.8392  37.684  1.7996  32.020  1.5726  61.378  1.4660 56.579  1.3897 4.799076       2.020015  
1 1 1 -2  3  2  o 128.612 1.5383 165.530 2.7980  166.071 5.5889  164.988 5.6030  128.823 2.1692 128.401 2.1818 0.4213104      3.076666  
1 1 1 -2  3  3  o 139.016 1.6333 193.300 3.2076  187.768 6.2023  199.225 6.6430  136.960 2.2643 141.071 2.3545 -4.110764      3.266597  
1 1 1 -2  3  4  o 102.030 1.6578 103.788 2.3096  101.240 3.9770  107.316 5.5089  100.565 1.9773 103.495 2.6614 -2.929565      3.315567  
1 1 1 -2  3  5  o 70.076  1.8820 48.622  1.7293  51.869  4.5443  46.627  2.7916  71.911  3.1596 68.241  2.0454 3.670052       3.763909  
1 1 1 -2  3  6  o 37.951  1.8595 14.352  0.9803  15.146  2.2366  13.733  1.7453  38.872  2.8769 37.029  2.3567 1.843468       3.718950  
1 1 1 -2  3  7  o 85.890  2.0520 73.810  2.4648  74.649  5.4142  73.109  4.5245  86.327  3.1359 85.453  2.6474 0.8740540      4.103954  
1 1 1 -2  3  8  o 211.500 1.6176 448.256 4.7717  440.909 10.497  454.379 8.7487  209.895 2.5005 213.105 2.0527 -3.209534      3.235151  
1 1 1 -2  3  9  o 48.637  2.0024 22.658  1.3105  29.931  3.4305  18.161  2.1207  54.674  3.1372 42.599  2.4891 12.07542       4.004722  
1 1 1 -2  3  10 o 47.599  1.7433 22.669  1.1688  22.544  2.2189  22.807  2.4699  47.463  2.3375 47.735  2.5871 -0.2713699     3.486691  
1 1 1 -2  3  11 o 146.212 2.0022 214.130 4.0251  213.487 9.3155  214.620 7.0875  145.994 3.1904 146.431 2.4201 -0.4372101     4.004405  
1 1 1 -2  3  12 o 269.125 2.0220 725.799 7.6946  718.058 15.477  733.452 15.302  267.692 2.8909 270.559 2.8279 -2.866119      4.044003  
1 1 1 -2  3  13 o 106.770 1.6945 114.214 2.5555  114.925 5.2707  113.545 4.9606  107.087 2.4609 106.454 2.3299 0.6330109      3.388924  
1 1 1 -2  3  14 o 157.747 1.9965 249.685 4.4497  251.533 8.7052  247.753 9.1026  158.357 2.7486 157.136 2.8964 1.220749       3.992985  
1 1 1 -2  3  15 o 122.129 1.9222 149.270 3.3015  157.978 7.1421  141.785 6.1394  125.406 2.8476 118.853 2.5828 6.553246       3.844422  
1 1 1 -2  3  16 o 38.265  1.3767 14.660  0.7443  15.600  1.5344  13.774  1.4454  39.455  1.9445 37.074  1.9494 2.381096       2.753371  
1 1 1 -2  3  17 o 143.300 2.5445 207.341 5.1412  197.433 10.547  216.762 10.030  139.899 3.7697 146.701 3.4187 -6.801437      5.088969  
1 1 1 -2  3  18 o 98.851  2.1774 98.167  3.0349  93.480  5.7421  103.421 6.4372  96.376  2.9790 101.326 3.1765 -4.950417      4.354849  
1 1 1 -2  3  19 o 69.730  1.4711 48.845  1.4450  49.692  2.7666  47.919  3.0250  70.377  1.9655 69.083  2.1894 1.294342       2.942261  
1 1 1 -2  3  20 o 47.751  1.4959 23.090  0.9479  22.234  2.3525  23.667  1.5875  46.945  2.5056 48.557  1.6346 -1.612541      2.991707  
1 1 1 -2  3  21 f 45.042  1.6380 20.545  1.0322  20.480  2.2514  20.600  1.9060  44.930  2.5055 45.155  2.1105 -0.2246094     3.275949  
1 1 1 -2  3  22 o 43.264  2.5630 19.406  1.4638  20.500  3.7623  18.709  2.3960  43.867  4.2883 42.660  2.8082 1.206554       5.125941  
1 1 1 -2  3  23 o 37.739  2.1313 14.722  1.0235  16.254  2.8408  13.859  1.5999  38.774  3.6633 36.704  2.1795 2.069046       4.262620  
1 1 1 -2  3  24 o 42.878  2.9377 21.101  1.7057  22.019  4.0964  20.446  2.9226  42.715  4.7950 43.041  3.3952 -0.3260727     5.875328  
1 1 1 -2  3  25 o 14.430  2.1885 2.4482  0.4317  2.5514  0.8119  2.3310  0.9218  14.942  2.8198 13.917  3.3477 1.025076       4.377041  
1 1 1 -2  3  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  4  1  o 210.247 1.5474 442.202 4.5990  452.102 9.3981  432.714 9.0063  212.549 2.2108 207.945 2.1655 4.604355       3.094709  
1 1 1 -2  4  2  o 196.910 1.6658 388.103 4.6387  387.538 9.2680  388.668 9.2867  196.767 2.3551 197.053 2.3564 -0.2866058     3.331519  
1 1 1 -2  4  3  f 24.047  1.5928 5.7434  0.5369  6.4198  1.1944  5.1912  0.9752  25.322  2.3585 22.773  2.1413 2.549105       3.185538  
1 1 1 -2  4  4  o 66.279  0.8732 43.938  0.8172  44.240  1.6929  43.656  1.5797  66.498  1.2729 66.059  1.1957 0.4386292      1.746387  
1 1 1 -2  4  5  o 100.492 1.5356 101.262 2.1714  98.747  4.5686  103.540 4.1382  99.292  2.3006 101.691 2.0347 -2.399101      3.071275  
1 1 1 -2  4  6  o 80.327  1.6343 64.871  1.8069  62.692  4.1245  66.569  3.2157  79.107  2.6069 81.548  1.9717 -2.441078      3.268575  
1 1 1 -2  4  7  o 207.516 2.5174 418.254 6.4727  477.381 19.103  387.953 9.7897  218.162 4.3781 196.870 2.4863 21.29279       5.034877  
1 1 1 -2  4  8  o 177.258 2.1877 313.572 4.9538  318.479 13.431  310.704 7.8487  178.302 3.7663 176.214 2.2270 2.088333       4.375458  
1 1 1 -2  4  9  f 236.712 3.7184 559.166 8.6519  569.151 33.346  555.668 11.683  237.795 7.0115 235.630 2.4792 2.164612       7.436893  
1 1 1 -2  4  10 o 100.305 2.7417 95.962  3.2739  115.854 10.419  86.847  4.7739  107.460 4.8479 93.149  2.5625 14.31064       5.483492  
1 1 1 -2  4  11 o 210.748 1.8438 444.570 5.4934  448.418 11.180  440.854 10.801  211.641 2.6412 209.855 2.5734 1.786591       3.687543  
1 1 1 -2  4  12 o 121.040 1.6010 146.779 2.7377  150.945 5.3997  142.495 5.5533  122.787 2.1988 119.292 2.3276 3.494667       3.201975  
1 1 1 -2  4  13 o 118.423 1.3842 140.726 2.2998  144.535 4.3288  136.410 4.9063  120.149 1.8014 116.698 2.1021 3.451363       2.768425  
1 1 1 -2  4  14 o 77.611  2.2474 60.287  2.4563  56.812  4.5991  64.271  5.2721  75.230  3.0567 79.992  3.2954 -4.762100      4.494783  
1 1 1 -2  4  15 o 89.473  1.6982 80.580  2.0585  78.692  4.9111  81.942  3.5440  88.520  2.7740 90.426  1.9596 -1.905701      3.396317  
1 1 1 -2  4  16 o 72.267  1.6025 52.348  1.6270  52.019  3.0457  52.726  3.4929  72.036  2.1140 72.497  2.4090 -0.4618378     3.205030  
1 1 1 -2  4  17 o 110.604 2.5796 123.342 4.0350  123.644 8.0707  123.040 8.0691  110.741 3.6440 110.468 3.6522 0.2727814      5.159204  
1 1 1 -2  4  18 o 83.467  2.0536 69.931  2.4189  75.733  5.0935  64.683  4.6065  86.751  2.9357 80.183  2.8725 6.567665       4.107264  
1 1 1 -2  4  19 o 45.723  1.2166 20.844  0.7787  19.587  1.4157  22.382  1.7308  44.206  1.6013 47.239  1.8320 -3.032890      2.433131  
1 1 1 -2  4  20 o 15.862  1.2127 2.5254  0.2715  2.5645  0.5653  2.4893  0.5225  15.978  1.7690 15.746  1.6593 0.2316322      2.425412  
1 1 1 -2  4  21 o 22.882  1.1454 5.2065  0.3597  5.7120  0.8605  4.8434  0.6181  23.807  1.8072 21.956  1.4077 1.851501       2.290706  
1 1 1 -2  4  22 o 53.879  3.3040 30.850  2.1498  32.867  6.3492  29.817  3.2504  54.039  5.8746 53.718  3.0254 0.3210030      6.607917  
1 1 1 -2  4  23 o 44.181  7.5982 34.787  4.7311  32.925  10.741  36.252  8.4556  39.004  12.325 49.359  8.8897 -10.35508      15.19633  
1 1 1 -2  4  24 o 37.817  2.5747 16.115  1.3598  13.611  2.7345  18.591  2.7051  34.501  3.9629 41.134  3.2881 -6.632870      5.149400  
1 1 1 -2  4  25 o 26.076  3.7889 0.0000  0.0000  ?       ?       8.2772  1.9760  ?       ?      26.076  3.7889 ?              ?         
1 1 1 -2  4  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  5  1  o 120.952 1.6622 146.393 2.8421  143.865 5.5681  149.029 5.8051  119.887 2.3222 122.017 2.3788 -2.129738      3.324375  
1 1 1 -2  5  2  o 133.147 1.5610 177.324 2.9373  184.470 6.0483  170.578 5.7106  135.752 2.2277 130.542 2.1873 5.209320       3.121983  
1 1 1 -2  5  3  o 84.293  1.3206 70.812  1.5591  74.881  3.4461  67.450  2.8474  86.490  1.9922 82.096  1.7342 4.393486       2.641255  
1 1 1 -2  5  4  o 45.970  1.4427 21.149  0.9375  21.863  1.9185  20.466  1.8336  46.728  2.0528 45.212  2.0278 1.516140       2.885494  
1 1 1 -2  5  5  o 153.736 1.6952 236.729 3.6839  238.156 7.5127  235.356 7.2283  154.186 2.4362 153.286 2.3578 0.9004059      3.390330  
1 1 1 -2  5  6  o 140.164 1.7652 197.131 3.4842  204.850 6.7181  188.815 7.2379  143.032 2.3485 137.296 2.6359 5.735596       3.530325  
1 1 1 -2  5  7  o 276.284 1.8003 763.470 6.9185  769.484 15.500  758.622 12.496  277.240 2.7955 275.329 2.2693 1.910889       3.600604  
1 1 1 -2  5  8  o 260.582 2.1896 0.0000  0.0000  ?       ?       679.434 11.411  ?       ?      260.582 2.1896 ?              ?         
1 1 1 -2  5  9  o 133.190 2.5148 173.692 3.9232  189.319 12.396  166.456 5.7399  137.405 4.5106 128.975 2.2252 8.430481       5.029620  
1 1 1 -2  5  10 o 242.250 2.5621 593.192 8.0666  565.737 20.779  610.614 13.185  237.523 4.3741 246.978 2.6693 -9.455902      5.124238  
1 1 1 -2  5  11 o 90.651  1.7084 82.537  2.1014  80.539  4.9956  83.987  3.6271  89.687  2.7850 91.615  1.9795 -1.928505      3.416864  
1 1 1 -2  5  12 o 50.541  1.7188 25.561  1.2262  26.127  2.5598  25.041  2.3535  51.075  2.5059 50.007  2.3531 1.067741       3.437586  
1 1 1 -2  5  13 o 61.468  1.9434 37.945  1.6863  40.249  3.3540  35.615  3.3914  63.354  2.6471 59.582  2.8460 3.771893       3.886712  
1 1 1 -2  5  14 o 119.444 1.8776 143.182 3.1666  140.330 6.4965  145.893 6.1779  118.271 2.7465 120.618 2.5609 -2.346817      3.755181  
1 1 1 -2  5  15 f 35.249  1.3525 12.355  0.6696  14.340  1.4696  10.694  1.2302  37.829  1.9424 32.669  1.8827 5.159451       2.705099  
1 1 1 -2  5  16 o 78.741  1.8607 62.429  2.0606  66.137  3.9803  58.449  4.2725  81.193  2.4511 76.290  2.8002 4.902557       3.721448  
1 1 1 -2  5  17 o 57.661  1.7500 33.372  1.4217  33.340  2.7071  33.407  2.9940  57.643  2.3481 57.679  2.5953 -0.3631210E-01 3.499940  
1 1 1 -2  5  18 o 83.860  2.0934 70.722  2.4774  72.454  5.1841  69.137  4.7450  84.824  3.0558 82.895  2.8621 1.929214       4.186806  
1 1 1 -2  5  19 o 56.137  1.4369 31.660  1.1389  29.230  2.2539  34.142  2.3023  53.953  2.0888 58.322  1.9737 -4.369534      2.873771  
1 1 1 -2  5  20 o 11.050  1.1291 1.1734  0.1694  0.8880  0.2783  1.6178  0.4331  9.4077  1.4789 12.691  1.7064 -3.283790      2.258136  
1 1 1 -2  5  21 o 61.662  2.2148 38.653  1.7738  40.237  4.6906  37.690  2.8526  62.346  3.7618 60.979  2.3390 1.366325       4.429626  
1 1 1 -2  5  22 f 21.265  1.5854 4.0079  0.3864  6.5071  1.3947  3.0502  0.5344  25.143  2.7734 17.387  1.5368 7.756477       3.170751  
1 1 1 -2  5  23 o 36.836  1.9043 14.216  0.9896  13.606  2.0222  14.801  1.9378  35.988  2.8096 37.683  2.5712 -1.694771      3.808529  
1 1 1 -2  5  24 o 12.716  1.9312 1.6354  0.3006  2.4399  0.9147  1.2417  0.4476  14.692  3.2018 10.740  2.1600 3.952790       3.862307  
1 1 1 -2  5  25 o 15.698  1.8914 2.7733  0.4001  1.8240  0.7420  3.8846  0.8685  12.442  3.0101 18.954  2.2912 -6.511777      3.782870  
1 1 1 -2  5  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  6  1  o 180.287 1.8278 325.433 4.6595  317.476 9.1872  333.621 9.4546  178.052 2.5799 182.522 2.5900 -4.470306      3.655683  
1 1 1 -2  6  2  o 137.404 1.5861 189.016 3.0819  192.054 6.2180  186.030 6.1103  138.498 2.2448 136.309 2.2414 2.189026       3.172193  
1 1 1 -2  6  3  f 110.509 1.3964 122.249 2.1822  124.280 4.4069  120.257 4.3226  111.418 1.9776 109.600 1.9720 1.817986       2.792806  
1 1 1 -2  6  4  o 42.086  1.5834 17.696  0.9404  16.229  1.7922  19.316  1.9784  40.255  2.2260 43.916  2.2525 -3.661224      3.166873  
1 1 1 -2  6  5  o 54.085  1.7111 29.282  1.2965  29.055  2.3967  29.548  2.8244  53.864  2.2248 54.305  2.6005 -0.4406662     3.422281  
1 1 1 -2  6  6  o 103.087 1.7358 105.928 2.4763  110.283 5.7001  102.583 4.3783  104.938 2.7159 101.236 2.1624 3.702156       3.471652  
1 1 1 -2  6  7  o 157.065 1.6510 245.421 3.5654  257.460 8.3851  236.515 6.2029  160.382 2.6141 153.749 2.0172 6.633759       3.301915  
1 1 1 -2  6  8  o 163.270 1.4074 266.386 3.2034  269.944 7.1308  263.484 5.8163  164.251 2.1707 162.289 1.7920 1.962067       2.814792  
1 1 1 -2  6  9  o 166.404 2.9722 274.985 5.3839  283.925 18.421  271.293 7.6073  168.159 5.4772 164.650 2.3101 3.508575       5.944430  
1 1 1 -2  6  10 o 84.777  2.0953 72.136  2.3184  71.239  5.9969  72.700  3.7795  84.321  3.5560 85.232  2.2172 -0.9110870     4.190594  
1 1 1 -2  6  11 o 179.724 2.1697 323.538 5.2083  323.643 12.931  323.467 8.7207  179.691 3.5982 179.757 2.4257 -0.6562805E-01 4.339494  
1 1 1 -2  6  12 o 81.163  1.7576 65.913  1.9973  65.199  3.6802  66.760  4.3677  80.693  2.2804 81.633  2.6752 -0.9403000     3.515253  
1 1 1 -2  6  13 f 226.652 2.0683 515.644 6.5140  514.430 14.592  516.623 11.767  226.325 3.2236 226.979 2.5921 -0.6536102     4.136523  
1 1 1 -2  6  14 o 92.232  1.8183 85.396  2.3633  86.820  4.5341  83.846  4.9363  93.050  2.4364 91.414  2.6999 1.636223       3.636691  
1 1 1 -2  6  15 o 185.805 2.2215 346.121 5.8158  327.793 10.935  366.943 12.423  180.601 3.0274 191.008 3.2520 -10.40793      4.443022  
1 1 1 -2  6  16 o 166.475 2.2502 275.792 4.8753  290.896 12.938  266.659 7.8232  169.903 3.8075 163.048 2.3990 6.855118       4.500311  
1 1 1 -2  6  17 o 69.350  1.7636 48.314  1.7238  47.447  3.5959  49.112  3.3109  68.739  2.6156 69.960  2.3663 -1.221657      3.527130  
1 1 1 -2  6  18 o 30.722  1.1517 9.4653  0.4996  8.7526  0.9909  10.190  1.0075  29.553  1.6765 31.891  1.5795 -2.338377      2.303419  
1 1 1 -2  6  19 o 12.841  1.5739 1.7288  0.2662  1.9570  0.4743  1.4369  0.6066  13.968  1.6976 11.714  2.6508 2.254601       3.147799  
1 1 1 -2  6  20 o 70.011  2.4229 50.310  2.3445  46.768  5.1990  53.219  4.2701  67.580  3.8465 72.442  2.9473 -4.861542      4.845819  
1 1 1 -2  6  21 o 19.779  1.7180 3.7547  0.3714  4.5408  1.3212  3.4473  0.5167  21.038  3.1401 18.520  1.3949 2.518492       3.435976  
1 1 1 -2  6  22 o 33.622  1.6845 11.614  0.7921  10.983  1.6950  12.168  1.4868  32.690  2.5926 34.554  2.1514 -1.863827      3.368954  
1 1 1 -2  6  23 o 13.101  1.8732 1.6637  0.2832  2.3871  0.9490  1.3560  0.4037  14.673  3.3122 11.530  1.7508 3.143321       3.746460  
1 1 1 -2  6  24 o 20.920  1.5957 4.6814  0.4545  3.8464  0.9915  5.3880  0.8392  18.997  2.6097 22.842  1.8369 -3.845663      3.191364  
1 1 1 -2  6  25 o 13.952  1.6814 2.1484  0.3238  2.0777  0.6627  2.2159  0.6332  13.569  2.5360 14.336  2.2084 -0.7665787     3.362763  
1 1 1 -2  6  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  7  1  o 90.651  1.4209 82.229  1.8209  85.409  3.7195  79.178  3.5672  92.368  2.0134 88.935  2.0055 3.432724       2.841844  
1 1 1 -2  7  2  o 123.409 1.5875 152.516 2.7705  153.553 5.5543  151.485 5.5278  123.827 2.2427 122.990 2.2473 0.8370743      3.174914  
1 1 1 -2  7  3  o 101.589 1.3964 102.760 1.9852  96.794  3.6048  110.072 4.4185  98.334  1.8329 104.845 2.1072 -6.510651      2.792808  
1 1 1 -2  7  4  o 92.413  1.5539 85.527  2.0302  85.669  4.0048  85.382  4.1175  92.492  2.1649 92.334  2.2297 0.1584778      3.107814  
1 1 1 -2  7  5  o 170.805 1.6193 291.605 3.7403  295.277 9.0726  289.029 6.3639  171.679 2.6423 169.930 1.8725 1.748657       3.238538  
1 1 1 -2  7  6  o 151.303 1.6299 228.810 3.4797  237.270 7.3120  221.129 6.6391  153.964 2.3746 148.643 2.2332 5.320984       3.259749  
1 1 1 -2  7  7  o 285.861 1.8706 815.734 7.4254  837.397 16.829  798.627 13.289  289.222 2.9093 282.500 2.3520 6.721832       3.741129  
1 1 1 -2  7  8  o 150.710 1.6219 225.785 3.4005  241.556 7.7495  213.453 6.0593  155.359 2.4941 146.060 2.0742 9.298630       3.243888  
1 1 1 -2  7  9  o 94.948  1.8186 90.339  2.4345  92.875  4.7090  87.625  5.0402  96.333  2.4441 93.563  2.6935 2.770287       3.637138  
1 1 1 -2  7  10 o 26.417  2.0096 7.0736  0.7335  5.1745  1.4305  9.0720  1.5053  22.729  3.1469 30.105  2.5001 -7.375332      4.019139  
1 1 1 -2  7  11 o 112.653 6.2497 131.662 5.2461  124.557 26.763  133.394 6.5251  109.906 12.175 115.399 2.8272 -5.493179      12.49937  
1 1 1 -2  7  12 f 213.671 2.6951 444.963 6.7162  497.163 21.495  421.241 9.7683  222.259 4.8356 205.082 2.3816 17.17694       5.390220  
1 1 1 -2  7  13 o 94.731  1.2054 89.829  1.6143  93.422  3.2794  86.345  3.1795  96.596  1.6975 92.865  1.7119 3.731277       2.410820  
1 1 1 -2  7  14 o 58.367  1.5071 34.143  1.2428  34.272  2.5546  34.020  2.4202  58.471  2.1845 58.263  2.0769 0.2085609      3.014224  
1 1 1 -2  7  15 o 137.809 1.7907 190.626 3.4533  190.046 7.5300  191.117 6.3784  137.575 2.7367 138.043 2.3103 -0.4683380     3.581464  
1 1 1 -2  7  16 o 77.703  1.8566 60.591  2.0373  60.816  4.2096  60.381  3.9480  77.834  2.7042 77.572  2.5447 0.2617645      3.713277  
1 1 1 -2  7  17 o 97.087  2.2310 94.730  3.0569  92.414  5.8558  97.260  6.3957  95.864  3.0542 98.309  3.2529 -2.444313      4.462000  
1 1 1 -2  7  18 o 53.772  1.3711 29.040  1.0399  27.921  2.1382  30.099  2.0244  52.755  2.0265 54.789  1.8474 -2.033958      2.742242  
1 1 1 -2  7  19 o 10.515  1.5885 1.1477  0.2288  1.3589  0.4910  0.9633  0.4285  11.434  2.2266 9.5958  2.2663 1.838009       3.177075  
1 1 1 -2  7  20 o 45.126  1.5729 21.055  0.9256  18.252  2.2857  22.962  1.5555  42.447  2.6923 47.805  1.6269 -5.357864      3.145724  
1 1 1 -2  7  21 o 59.750  2.1524 36.855  1.7363  35.257  4.1322  38.014  2.9945  58.358  3.5404 61.142  2.4488 -2.783623      4.304800  
1 1 1 -2  7  22 o 17.559  1.3170 3.2147  0.3109  2.6116  0.7009  3.6956  0.5589  15.987  2.1920 19.132  1.4606 -3.144243      2.634030  
1 1 1 -2  7  23 f 9.6262  1.6794 0.9639  0.2081  1.0978  0.5937  0.8916  0.3204  10.059  2.8315 9.1931  1.8068 0.8662243      3.358854  
1 1 1 -2  7  24 o 24.397  1.4101 6.1527  0.4762  6.5536  1.0998  5.8465  0.8397  24.989  2.2005 23.804  1.7638 1.185038       2.820150  
1 1 1 -2  7  25 o 13.236  1.9923 2.0326  0.3609  1.8972  0.8188  2.1393  0.6454  12.465  3.2510 14.007  2.3038 -1.541780      3.984504  
1 1 1 -2  7  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  8  1  o 127.700 1.5670 163.440 2.8267  157.042 5.7138  169.704 5.5941  125.219 2.2815 130.181 2.1486 -4.961433      3.133962  
1 1 1 -2  8  2  o 178.519 1.8465 319.310 4.6611  323.656 9.4432  315.074 9.2044  179.716 2.6272 177.322 2.5954 2.394135       3.693017  
1 1 1 -2  8  3  o 192.630 1.7662 373.296 4.7801  343.189 9.8882  401.468 9.2531  185.055 2.6717 200.206 2.3109 -15.15088      3.532445  
1 1 1 -2  8  4  f 92.490  1.4105 85.808  1.7875  84.495  4.1591  86.797  3.1347  91.854  2.2640 93.127  1.6830 -1.273300      2.821025  
1 1 1 -2  8  5  o 55.290  1.5792 30.503  1.2265  32.078  2.6672  29.162  2.2707  56.604  2.3560 53.977  2.1034 2.627609       3.158327  
1 1 1 -2  8  6  o 114.385 1.5629 130.786 2.4626  132.020 5.6928  129.846 4.3400  114.850 2.4784 113.921 1.9049 0.9289703      3.125827  
1 1 1 -2  8  7  o 94.208  1.6711 86.842  2.0076  96.458  5.6124  81.487  3.1256  98.163  2.8587 90.253  1.7316 7.910011       3.342245  
1 1 1 -2  8  8  o 75.529  1.4124 55.958  1.3699  61.552  3.7733  52.769  2.1507  78.425  2.4057 72.632  1.4805 5.793465       2.824748  
1 1 1 -2  8  9  o 270.795 3.5970 734.591 19.481  734.591 19.481  ?       ?       270.795 3.5970 ?       ?      ?              ?         
1 1 1 -2  8  10 f 163.321 2.0052 266.893 4.6232  272.424 9.6331  261.789 8.8895  164.940 2.9202 161.701 2.7487 3.238983       4.010364  
1 1 1 -2  8  11 o 118.117 1.5371 139.585 2.4132  140.108 6.0589  139.239 4.0104  118.274 2.5614 117.959 1.6999 0.3157959      3.074162  
1 1 1 -2  8  12 f 56.026  1.7677 31.540  1.3893  32.799  2.6277  30.128  2.9479  57.224  2.2960 54.828  2.6883 2.396221       3.535308  
1 1 1 -2  8  13 o 10.972  2.1841 1.1498  0.2936  1.3541  1.0344  1.0688  0.4100  11.803  3.8342 10.141  2.0930 1.661555       4.368276  
1 1 1 -2  8  14 o 90.165  2.8443 81.733  3.0510  82.877  9.2051  81.165  4.5635  90.397  5.0915 89.933  2.5372 0.4637299      5.688610  
1 1 1 -2  8  15 o 72.023  2.0478 52.191  2.0802  50.056  4.2716  54.218  4.0550  70.570  3.0265 73.476  2.7594 -2.906380      4.095570  
1 1 1 -2  8  16 o 66.059  1.6059 43.808  1.4971  40.098  2.9682  47.584  3.0206  63.227  2.3472 68.891  2.1923 -5.663422      3.211794  
1 1 1 -2  8  17 o 58.668  1.5437 34.204  1.2461  32.260  2.1593  36.856  2.9466  56.736  1.9029 60.600  2.4311 -3.864510      3.087305  
1 1 1 -2  8  18 o 35.759  1.2028 12.812  0.6080  13.375  1.2398  12.270  1.1931  36.529  1.6970 34.988  1.7050 1.540680       2.405590  
1 1 1 -2  8  19 o 36.249  1.1460 13.196  0.5843  12.934  1.2339  13.432  1.1100  35.899  1.7186 36.599  1.5164 -0.7001266     2.291971  
1 1 1 -2  8  20 o 55.189  1.9766 31.203  1.5083  22.724  2.9059  40.354  3.1359  47.234  3.0760 63.145  2.4831 -15.91017      3.953218  
1 1 1 -2  8  21 o 29.563  1.6182 8.8972  0.6092  8.8023  1.6413  8.9533  0.9687  29.323  2.7987 29.803  1.6252 -0.4800739     3.236378  
1 1 1 -2  8  22 o 27.141  1.6784 7.9571  0.5590  6.1698  1.4581  9.0682  0.9065  24.330  2.9965 29.952  1.5132 -5.622608      3.356900  
1 1 1 -2  8  23 f 16.148  1.3957 2.7087  0.3088  1.8558  0.5912  3.6414  0.6465  13.402  2.2056 18.894  1.7109 -5.492675      2.791417  
1 1 1 -2  8  24 o 35.887  2.7046 15.024  1.3242  13.732  2.9674  16.064  2.3914  33.679  4.4054 38.095  3.1387 -4.416603      5.409146  
1 1 1 -2  8  25 o 18.118  1.6782 3.6208  0.4297  3.8398  0.8780  3.4109  0.8414  18.670  2.3513 17.566  2.3951 1.103886       3.356333  
1 1 1 -2  8  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  9  1  o 97.563  1.3147 95.356  1.8119  92.044  3.6728  98.582  3.5761  95.886  1.9152 99.240  1.8017 -3.353455      2.629479  
1 1 1 -2  9  2  o 104.993 1.6680 110.089 2.4132  112.932 5.6010  107.936 4.2401  106.159 2.6380 103.827 2.0419 2.331314       3.335940  
1 1 1 -2  9  3  o 20.279  1.1526 4.1058  0.3296  3.6739  0.6286  4.5819  0.6930  19.160  1.6404 21.397  1.6194 -2.237316      2.305123  
1 1 1 -2  9  4  o 57.599  1.2111 33.201  0.9865  33.063  1.9819  33.337  1.9641  57.480  1.7240 57.718  1.7014 -0.2382393     2.422185  
1 1 1 -2  9  5  o 226.929 1.5455 515.645 4.9294  511.048 10.500  519.714 9.2914  225.963 2.3234 227.894 2.0385 -1.931107      3.090924  
1 1 1 -2  9  6  o 78.667  1.2755 61.870  1.4110  62.575  3.0186  61.251  2.6493  79.086  1.9084 78.248  1.6929 0.8371964      2.551082  
1 1 1 -2  9  7  f 327.929 1.8298 1076.44 8.3620  1074.67 18.547  1077.89 15.227  327.657 2.8303 328.202 2.3198 -0.5448303     3.659508  
1 1 1 -2  9  8  o 200.140 1.8714 398.413 5.0948  416.633 12.311  385.551 8.6917  203.990 3.0177 196.289 2.2140 7.700623       3.742743  
1 1 1 -2  9  9  o 91.557  2.2198 85.604  2.5807  77.691  6.8039  90.438  4.1578  88.047  3.8638 95.066  2.1868 -7.019012      4.439697  
1 1 1 -2  9  10 o 91.687  1.7878 84.039  2.3120  86.786  4.8703  81.556  4.4014  93.108  2.6154 90.265  2.4381 2.842354       3.575541  
1 1 1 -2  9  11 o 162.719 1.8835 264.718 4.3130  274.115 9.2441  256.500 8.0852  165.406 2.7944 160.031 2.5261 5.374969       3.766940  
1 1 1 -2  9  12 o 92.683  1.5162 86.301  1.9461  83.814  4.3684  88.298  3.5097  91.457  2.3882 93.909  1.8687 -2.451454      3.032443  
1 1 1 -2  9  13 o 33.189  1.1660 11.067  0.5368  10.671  1.1952  11.389  0.9746  32.645  1.8305 33.734  1.4446 -1.088482      2.331908  
1 1 1 -2  9  14 o 83.578  2.8720 70.440  3.1921  70.797  7.9998  70.203  5.3116  83.605  4.7843 83.551  3.1787 0.5429840E-01  5.743952  
1 1 1 -2  9  15 o 22.383  1.6277 4.6273  0.4418  6.3781  1.4172  3.8343  0.6419  25.199  2.8120 19.566  1.6403 5.632254       3.255419  
1 1 1 -2  9  16 o 29.749  1.8690 8.0758  0.6841  11.870  2.1767  6.3368  0.9976  34.353  3.1681 25.144  1.9837 9.209303       3.737904  
1 1 1 -2  9  17 o 134.213 2.4712 181.629 4.5744  180.915 10.483  182.182 8.1162  133.845 3.9159 134.581 3.0153 -0.7359772     4.942326  
1 1 1 -2  9  18 o 88.084  2.5022 78.339  3.1165  76.302  6.1478  80.434  6.3204  86.924  3.5363 89.245  3.5410 -2.321434      5.004469  
1 1 1 -2  9  19 o 23.549  1.3663 5.4902  0.4487  6.5698  1.0302  4.6570  0.7950  25.565  2.0148 21.533  1.8459 4.031965       2.732571  
1 1 1 -2  9  20 o 87.008  3.3174 79.691  3.8175  76.080  9.4458  82.140  6.4068  84.556  5.5855 89.460  3.5808 -4.904709      6.634788  
1 1 1 -2  9  21 o 15.251  1.6606 2.3678  0.3111  2.5412  0.8657  2.2705  0.4856  15.498  2.9003 15.005  1.6180 0.4926863      3.321113  
1 1 1 -2  9  22 f 16.310  2.0767 2.8322  0.4157  2.7323  1.1366  2.8898  0.6553  15.764  3.6703 16.855  1.9440 -1.090945      4.153320  
1 1 1 -2  9  23 o 27.414  1.5691 7.7831  0.6079  7.5885  1.2283  7.9739  1.2036  27.053  2.2701 27.775  2.1667 -0.7223473     3.138149  
1 1 1 -2  9  24 o 18.353  1.7034 3.5526  0.4321  3.8775  1.0080  3.3088  0.7563  18.959  2.6583 17.747  2.1307 1.212421       3.406870  
1 1 1 -2  9  25 o 27.092  2.5144 9.0825  0.9515  10.226  2.1457  8.1712  1.7095  28.228  3.8006 25.957  3.2929 2.270731       5.028745  
1 1 1 -2  9  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  10 1  o 107.427 1.4279 115.450 2.1459  116.641 4.7062  114.451 3.9446  107.925 2.1803 106.928 1.8445 0.9967041      2.855840  
1 1 1 -2  10 2  o 54.346  0.9965 29.551  0.7659  29.750  1.5376  29.354  1.5259  54.528  1.4099 54.164  1.4086 0.3633842      1.992978  
1 1 1 -2  10 3  o 134.868 1.4433 182.866 2.7309  169.688 5.7206  194.903 5.2254  130.187 2.1971 139.548 1.8723 -9.360596      2.886603  
1 1 1 -2  10 4  o 47.275  1.3264 22.104  0.8537  23.997  2.0818  20.789  1.4470  48.966  2.1257 45.585  1.5872 3.381588       2.652890  
1 1 1 -2  10 5  o 83.949  1.2031 70.212  1.3926  72.732  3.2366  68.308  2.4442  85.262  1.8980 82.636  1.4789 2.625587       2.406159  
1 1 1 -2  10 6  o 105.745 1.5908 111.864 2.3776  110.605 4.6458  113.185 4.8698  105.137 2.2094 106.354 2.2894 -1.216629      3.181649  
1 1 1 -2  10 7  o 151.424 1.6630 229.531 3.5573  232.323 6.9573  226.610 7.2791  152.370 2.2830 150.479 2.4186 1.891098       3.325962  
1 1 1 -2  10 8  o 205.930 1.9785 425.247 5.7174  414.032 12.202  435.134 10.758  203.355 3.0003 208.505 2.5798 -5.150696      3.956932  
1 1 1 -2  10 9  o 106.808 2.0502 114.202 3.0960  111.290 6.0907  117.214 6.2970  105.423 2.8887 108.192 2.9101 -2.768295      4.100374  
1 1 1 -2  10 10 o 130.663 1.6087 171.048 2.9639  167.202 6.1501  174.626 5.7210  129.238 2.3794 132.089 2.1656 -2.850204      3.217327  
1 1 1 -2  10 11 o 160.078 1.9037 256.743 4.2966  256.070 8.9898  257.359 8.2301  159.864 2.8117 160.292 2.5672 -0.4281769     3.807396  
1 1 1 -2  10 12 o 213.014 1.6849 454.709 5.0735  459.039 10.349  450.545 9.9523  214.001 2.4181 212.027 2.3469 1.974655       3.369756  
1 1 1 -2  10 13 o 98.994  1.9182 96.860  2.2910  102.823 6.8825  93.884  3.4341  101.158 3.4019 96.830  1.7733 4.327377       3.836304  
1 1 1 -2  10 14 o 136.305 2.3789 184.861 3.8722  193.351 11.743  180.684 5.7773  138.363 4.2435 134.247 2.1517 4.115891       4.757880  
1 1 1 -2  10 15 o 55.695  1.5078 31.026  1.1832  29.693  2.2280  32.535  2.5229  54.428  2.0468 56.962  2.2146 -2.534054      3.015568  
1 1 1 -2  10 16 o 112.642 3.5435 121.520 3.6481  143.681 15.923  114.934 4.7324  118.237 6.7334 107.047 2.2104 11.18958       7.086947  
1 1 1 -2  10 17 o 99.079  3.7223 94.659  3.8004  112.891 14.458  88.158  5.1556  104.513 6.9170 93.644  2.7527 10.86876       7.444603  
1 1 1 -2  10 18 o 96.814  2.6253 94.721  3.5073  94.929  8.0391  94.559  6.2218  96.778  4.1534 96.850  3.2121 -0.7208252E-01 5.250540  
1 1 1 -2  10 19 o 53.214  2.0221 29.515  1.4047  24.565  3.4059  32.990  2.3907  49.161  3.4640 57.267  2.0873 -8.105694      4.044266  
1 1 1 -2  10 20 o 66.564  2.3237 45.353  2.1761  44.819  4.6001  45.832  4.1298  66.101  3.4796 67.026  3.0807 -0.9253387     4.647421  
1 1 1 -2  10 21 o 42.639  1.7853 18.672  1.0500  17.738  2.3614  19.419  1.8907  41.554  2.8414 43.723  2.1621 -2.169716      3.570514  
1 1 1 -2  10 22 o 46.669  2.0856 23.221  1.2743  19.808  3.0824  25.626  2.1725  43.256  3.5629 50.081  2.1690 -6.824474      4.171197  
1 1 1 -2  10 23 f 36.209  2.1464 14.033  1.0884  14.116  2.3629  13.961  2.0180  36.115  3.2714 36.303  2.7794 -0.1879997     4.292717  
1 1 1 -2  10 24 o 8.4597  1.8352 0.7560  0.2332  1.0039  0.5698  0.5843  0.3947  9.4912  2.8077 7.4283  2.3640 2.062862       3.670423  
1 1 1 -2  10 25 o 18.100  1.7528 3.7015  0.4149  2.2387  0.7505  5.5096  0.9277  13.698  2.8354 22.503  2.0614 -8.805048      3.505502  
1 1 1 -2  10 26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  11 1  o 39.022  1.2657 15.316  0.5922  15.006  1.7509  15.474  0.8949  38.713  2.2614 39.331  1.1376 -0.6173592     2.531433  
1 1 1 -2  11 2  o 75.919  1.3125 58.839  1.2878  52.880  3.2820  62.688  2.1195  72.678  2.2579 79.160  1.3387 -6.482353      2.624961  
1 1 1 -2  11 3  o 139.672 1.4904 195.677 2.9259  187.836 6.1573  202.776 5.5751  136.992 2.2473 142.351 1.9582 -5.359161      2.980790  
1 1 1 -2  11 4  o 110.182 1.4354 121.745 2.1568  119.703 5.0782  123.253 3.7490  109.367 2.3216 110.997 1.6888 -1.629639      2.870892  
1 1 1 -2  11 5  o 133.182 1.5415 177.514 2.8671  177.140 6.3068  177.826 5.2569  133.047 2.3702 133.318 1.9715 -0.2719574     3.082955  
1 1 1 -2  11 6  o 98.325  1.5019 96.589  2.0243  97.737  4.7473  95.735  3.5293  98.826  2.4018 97.824  1.8039 1.001808       3.003783  
1 1 1 -2  11 7  o 31.223  2.3826 7.2622  0.7438  16.730  3.4560  4.6656  0.9478  40.853  4.2298 21.593  2.1948 19.26031       4.765281  
1 1 1 -2  11 8  o 64.768  1.9978 41.799  1.8216  47.714  3.9110  36.642  3.4097  69.037  2.8326 60.499  2.8180 8.537750       3.995583  
1 1 1 -2  11 9  o 58.674  1.9270 34.877  1.4743  32.684  3.7523  36.297  2.4286  57.120  3.2845 60.227  2.0162 -3.106609      3.853984  
1 1 1 -2  11 10 o 93.200  1.8094 87.356  2.3373  83.803  5.2095  90.247  4.2394  91.458  2.8480 94.943  2.2326 -3.485710      3.618817  
1 1 1 -2  11 11 o 126.544 1.8249 160.436 3.2658  159.181 6.5161  161.697 6.5474  126.047 2.5848 127.040 2.5769 -0.9928741     3.649863  
1 1 1 -2  11 12 o 245.255 1.8968 603.450 6.5728  597.641 13.430  609.018 12.873  244.080 2.7511 246.431 2.6119 -2.350601      3.793522  
1 1 1 -2  11 13 o 124.233 1.9062 154.422 3.2608  158.326 7.5817  151.476 5.7217  125.551 3.0194 122.915 2.3275 2.636681       3.812325  
1 1 1 -2  11 14 o 23.909  1.1980 5.7151  0.4008  7.0669  0.8560  4.5247  0.7538  26.565  1.6112 21.253  1.7733 5.311644       2.395941  
1 1 1 -2  11 15 o 77.429  1.8450 59.697  1.9613  56.883  3.3917  63.554  4.6507  75.319  2.2515 79.539  2.9235 -4.220085      3.690028  
1 1 1 -2  11 16 o 115.858 2.4955 136.375 3.9402  127.900 9.1284  142.811 6.9326  112.523 4.0563 119.192 2.9081 -6.669777      4.991035  
1 1 1 -2  11 17 o 70.576  2.1677 49.292  1.9314  53.374  5.4420  47.045  2.9940  72.683  3.7436 68.469  2.1864 4.213669       4.335319  
1 1 1 -2  11 18 o 32.173  1.3205 10.330  0.5846  10.772  1.3689  9.9998  1.0204  32.759  2.0894 31.587  1.6152 1.172306       2.640933  
1 1 1 -2  11 19 o 12.419  1.7357 1.5120  0.2639  1.8702  0.7836  1.3300  0.3980  13.331  3.0101 11.508  1.7290 1.822108       3.471358  
1 1 1 -2  11 20 o 34.024  1.9127 12.098  0.7799  10.730  2.2215  12.838  1.2018  32.331  3.4355 35.717  1.6824 -3.385544      3.825304  
1 1 1 -2  11 21 o 16.694  1.8566 3.0261  0.3618  2.4978  0.9986  3.3262  0.5672  15.227  3.3689 18.161  1.5617 -2.934502      3.713293  
1 1 1 -2  11 22 o 44.428  2.0715 21.266  1.1769  17.867  2.9475  23.525  1.9592  40.882  3.6049 47.974  2.0419 -7.092659      4.143044  
1 1 1 -2  11 23 f 8.5374  1.7745 0.7716  0.2235  0.5363  0.6396  0.8979  0.3436  7.9050  2.9760 9.1698  1.9337 -1.264827      3.549058  
1 1 1 -2  11 24 o 25.655  1.8523 7.1321  0.6710  6.8026  1.2874  7.4907  1.4014  25.077  2.5668 26.233  2.6711 -1.155855      3.704504  
1 1 1 -2  11 25 o 8.6391  1.7304 0.8770  0.2221  0.7262  0.5418  0.9817  0.3764  7.9616  2.7705 9.3166  2.0740 -1.354920      3.460808  
1 1 1 -2  11 26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  12 1  o 16.966  1.7046 2.8389  0.4008  3.2610  0.9404  2.5253  0.6986  18.048  2.6052 15.885  2.1991 2.162923       3.409271  
1 1 1 -2  12 2  o 39.111  1.1987 15.064  0.6076  16.309  1.6393  14.331  0.9653  40.372  2.0302 37.851  1.2752 2.520626       2.397483  
1 1 1 -2  12 3  o 198.287 1.5377 393.946 4.2587  387.775 9.3200  399.139 7.8420  196.843 2.3674 199.731 1.9631 -2.887772      3.075446  
1 1 1 -2  12 4  o 78.203  1.3089 60.851  1.3779  63.024  3.4024  59.372  2.3156  79.365  2.1435 77.042  1.5028 2.322441       2.617851  
1 1 1 -2  12 5  o 20.931  1.2336 4.2835  0.3532  5.0749  0.8686  3.7412  0.5953  22.522  1.9284 19.339  1.5391 3.182991       2.467274  
1 1 1 -2  12 6  o 293.100 1.8774 859.945 7.6587  859.186 17.073  860.562 13.889  292.955 2.9139 293.245 2.3682 -0.2902832     3.754900  
1 1 1 -2  12 7  o 320.724 1.6127 1029.92 7.2129  1023.59 15.936  1035.15 13.177  319.802 2.4916 321.647 2.0483 -1.844604      3.225473  
1 1 1 -2  12 8  o 37.914  2.3419 10.045  0.7358  24.233  4.3042  7.1190  0.8876  49.153  4.3784 26.676  1.6636 22.47701       4.683758  
1 1 1 -2  12 9  o 214.846 2.5537 462.769 6.8636  461.977 19.145  463.212 10.699  214.580 4.4610 215.112 2.4869 -0.5328217     5.107420  
1 1 1 -2  12 10 o 172.827 2.1307 298.891 5.0870  303.064 11.676  295.669 9.0142  173.848 3.3582 171.806 2.6234 2.042206       4.261405  
1 1 1 -2  12 11 o 120.548 1.5045 145.082 2.4930  148.895 5.8286  142.232 4.3562  121.902 2.3907 119.192 1.8274 2.709877       3.009097  
1 1 1 -2  12 12 f 70.145  1.5576 48.585  1.3448  51.697  3.9256  46.964  2.0456  71.791  2.7340 68.499  1.4932 3.292213       3.115183  
1 1 1 -2  12 13 f 93.597  1.8854 87.638  2.3982  89.849  5.7712  86.067  4.1034  94.547  3.0520 92.647  2.2145 1.899445       3.770806  
1 1 1 -2  12 14 o 159.382 1.9702 255.081 4.4402  250.284 8.7645  260.006 8.9996  157.866 2.7759 160.898 2.7967 -3.031754      3.940461  
1 1 1 -2  12 15 o 24.382  1.3446 5.9619  0.4621  5.2801  0.9050  6.6733  0.9442  22.955  1.9713 25.810  1.8292 -2.855118      2.689242  
1 1 1 -2  12 16 o 41.519  1.4745 17.270  0.8652  16.496  1.6816  18.090  1.7820  40.563  2.0729 42.476  2.0976 -1.913704      2.949041  
1 1 1 -2  12 17 o 22.720  1.7968 5.4569  0.5347  3.7249  1.1818  6.8881  0.9766  19.230  3.0729 26.210  1.8630 -6.980377      3.593519  
1 1 1 -2  12 18 o 68.367  2.1240 47.596  1.9883  44.160  4.5309  50.282  3.5432  66.053  3.4297 70.681  2.5064 -4.627853      4.247977  
1 1 1 -2  12 19 o 59.315  3.2174 36.789  2.3052  34.704  6.6043  37.907  3.5412  57.457  5.7472 61.173  2.8945 -3.715347      6.434900  
1 1 1 -2  12 20 o 43.777  2.0024 19.515  1.1531  19.675  2.9501  19.412  1.8932  43.746  3.3718 43.807  2.1608 -0.6102371E-01 4.004714  
1 1 1 -2  12 21 o 9.5722  1.6531 0.9646  0.2086  0.9227  0.5642  0.9892  0.3310  9.4016  2.7966 9.7427  1.7634 -0.3411045     3.306115  
1 1 1 -2  12 22 o 31.163  1.4975 9.8869  0.6086  10.385  1.6013  9.5817  0.9818  31.611  2.5329 30.715  1.5982 0.8953686      2.994988  
1 1 1 -2  12 23 o 21.744  1.7707 4.7156  0.4914  6.1972  1.4262  3.9367  0.7498  23.965  2.9755 19.522  1.9204 4.442688       3.541425  
1 1 1 -2  12 24 o 15.711  2.1157 3.0395  0.4403  1.6041  0.9760  4.2194  0.8022  11.450  3.7244 19.971  2.0085 -8.521290      4.231476  
1 1 1 -2  12 25 f 13.768  1.9239 2.2564  0.3665  1.6441  0.6889  2.9525  0.7832  11.453  2.9794 16.082  2.4349 -4.629003      3.847824  
1 1 1 -2  12 26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  13 1  o 215.536 2.2174 465.195 6.7571  449.361 13.414  481.268 13.616  211.837 3.1661 219.234 3.1054 -7.397507      4.434783  
1 1 1 -2  13 2  o 170.833 1.5632 293.091 3.6076  285.877 8.6640  298.237 6.1815  169.006 2.5632 172.659 1.7901 -3.653030      3.126428  
1 1 1 -2  13 3  o 174.003 2.0815 299.447 4.2251  313.514 13.261  292.868 6.2009  176.907 3.7479 171.099 1.8121 5.808487       4.162961  
1 1 1 -2  13 4  o 211.395 1.6018 447.138 4.7880  449.772 9.6948  444.568 9.4601  212.009 2.2864 210.782 2.2440 1.227570       3.203653  
1 1 1 -2  13 5  o 221.084 1.4872 488.598 4.5711  493.395 10.266  484.747 8.2403  222.048 2.3117 220.120 1.8718 1.928162       2.974445  
1 1 1 -2  13 6  o 227.040 1.7653 514.759 5.5627  526.150 12.613  505.772 9.9514  229.262 2.7509 224.819 2.2132 4.442993       3.530642  
1 1 1 -2  13 7  o 85.534  2.4781 71.175  2.4393  79.184  7.9436  67.626  3.5204  88.859  4.4698 82.208  2.1411 6.651131       4.956124  
1 1 1 -2  13 8  o 99.965  2.0346 100.325 2.7720  98.380  6.5292  101.760 4.8173  99.101  3.2942 100.830 2.3888 -1.729103      4.069177  
1 1 1 -2  13 9  f 144.178 2.0289 208.236 3.9752  208.317 9.4940  208.178 6.8385  144.161 3.2928 144.195 2.3713 -0.3422546E-01 4.057783  
1 1 1 -2  13 10 o 211.450 1.8421 448.249 5.4520  443.664 11.847  452.159 10.100  210.416 2.8151 212.484 2.3767 -2.067780      3.684198  
1 1 1 -2  13 11 o 88.046  1.4963 77.606  1.8610  75.644  3.5989  79.707  3.8539  86.898  2.0708 89.195  2.1604 -2.296562      2.992538  
1 1 1 -2  13 12 o 146.700 1.8882 215.017 3.8778  206.149 7.0803  225.756 8.5733  143.400 2.4687 150.001 2.8578 -6.601044      3.776432  
1 1 1 -2  13 13 o 62.500  1.8067 39.082  1.5829  37.638  2.9093  40.806  3.4720  61.253  2.3748 63.747  2.7233 -2.494148      3.613316  
1 1 1 -2  13 14 o 113.273 2.1203 128.583 3.3349  132.351 7.5638  125.611 5.9649  114.693 3.2974 111.853 2.6664 2.840691       4.240590  
1 1 1 -2  13 15 o 113.615 1.7940 129.975 2.6971  127.577 6.7792  131.560 4.4792  112.657 3.0088 114.574 1.9547 -1.916977      3.588005  
1 1 1 -2  13 16 o 128.623 3.3755 167.843 5.8177  167.421 14.307  168.132 9.8047  128.157 5.5816 129.089 3.7977 -0.9314880     6.751073  
1 1 1 -2  13 17 o 71.999  2.2650 52.939  2.1688  48.818  5.2754  55.817  3.6830  69.470  3.7969 74.528  2.4709 -5.058372      4.530076  
1 1 1 -2  13 18 o 59.040  1.7457 35.230  1.3656  34.515  3.4194  35.706  2.2736  58.454  2.9248 59.626  1.9065 -1.171799      3.491333  
1 1 1 -2  13 19 o 64.709  2.4709 43.105  2.1469  41.222  5.1732  44.441  3.6699  63.225  4.0910 66.192  2.7722 -2.966614      4.941819  
1 1 1 -2  13 20 o 42.951  1.7893 18.945  1.0590  17.396  2.3584  20.207  1.9221  41.238  2.8595 44.663  2.1518 -3.425255      3.578677  
1 1 1 -2  13 21 o 22.164  1.4493 4.8643  0.4089  5.5483  1.1522  4.4879  0.6339  23.247  2.4782 21.081  1.5035 2.165308       2.898640  
1 1 1 -2  13 22 f 5.6997  1.4633 0.2618  0.1438  0.1241  0.4354  0.3296  0.2147  5.7278  2.3585 5.6716  1.7328 0.5621862E-01  2.926596  
1 1 1 -2  13 23 o 15.529  1.4168 2.4349  0.3033  1.9071  0.5172  3.1834  0.7334  13.578  1.9047 17.480  2.0979 -3.902604      2.833538  
1 1 1 -2  13 24 o 25.727  2.3749 7.7420  0.8389  7.9764  1.9400  7.5635  1.4781  25.534  3.7987 25.919  2.8513 -0.3849087     4.749787  
1 1 1 -2  13 25 o 17.986  2.4412 4.2556  0.6044  3.7306  1.2341  4.7595  1.1847  16.301  3.8434 19.671  3.0111 -3.370747      4.882486  
1 1 1 -2  14 1  o 93.242  2.0356 86.643  2.6724  79.516  4.9827  94.887  5.7637  89.128  2.7952 97.357  2.9601 -8.228394      4.071295  
1 1 1 -2  14 2  o 96.711  1.8538 93.727  2.3165  93.132  6.1149  94.089  3.7292  96.445  3.1702 96.977  1.9227 -0.5326309     3.707684  
1 1 1 -2  14 3  o 94.526  1.9486 90.634  2.1935  85.872  6.4772  93.072  3.3167  92.596  3.4976 96.456  1.7193 -3.859955      3.897289  
1 1 1 -2  14 4  o 224.076 1.8567 504.199 5.3587  495.907 14.175  509.238 8.6157  222.542 3.1849 225.609 1.9094 -3.066940      3.713393  
1 1 1 -2  14 5  o 113.265 1.9213 129.723 2.8594  122.457 7.1929  134.518 4.7460  110.581 3.2523 115.949 2.0466 -5.367989      3.842674  
1 1 1 -2  14 6  o 134.980 2.0308 181.352 3.6967  188.314 9.0963  176.585 6.2276  137.125 3.3168 132.836 2.3441 4.289078       4.061528  
1 1 1 -2  14 7  o 164.537 1.8219 270.906 4.1548  271.965 9.4090  270.068 7.4402  164.805 2.8546 164.269 2.2646 0.5356903      3.643792  
1 1 1 -2  14 8  o 118.649 2.1552 140.780 3.5909  144.156 7.7668  137.878 6.6787  119.957 3.2373 117.340 2.8459 2.617363       4.310349  
1 1 1 -2  14 9  o 54.509  1.9417 29.870  1.4896  27.096  3.0233  32.564  2.9363  52.000  2.9070 57.019  2.5748 -5.019146      3.883378  
1 1 1 -2  14 10 o 61.415  1.9013 37.623  1.6026  39.093  3.7768  36.540  2.7839  62.433  3.0247 60.397  2.3046 2.036079       3.802649  
1 1 1 -2  14 11 o 86.710  1.5975 75.383  1.9496  74.705  4.1200  75.992  3.7010  86.329  2.3862 87.091  2.1248 -0.7618332     3.195083  
1 1 1 -2  14 12 o 102.423 2.5547 105.569 3.6949  105.354 7.1613  105.799 7.6333  102.335 3.4990 102.511 3.7232 -0.1755066     5.109302  
1 1 1 -2  14 13 o 42.950  1.3018 18.467  0.7892  18.847  1.6464  18.118  1.5159  43.371  1.8980 42.528  1.7822 0.8426857      2.603586  
1 1 1 -2  14 14 o 150.651 2.1913 230.047 4.4468  217.315 10.622  239.215 7.6492  146.894 3.6154 154.408 2.4769 -7.514236      4.382518  
1 1 1 -2  14 15 o 91.057  2.0663 83.964  2.5750  79.050  5.9115  87.756  4.5623  88.606  3.3358 93.507  2.4396 -4.900322      4.132690  
1 1 1 -2  14 16 o 73.604  1.8973 54.495  1.9165  54.104  4.4504  54.792  3.3659  73.320  3.0350 73.888  2.2777 -0.5679321     3.794608  
1 1 1 -2  14 17 o 79.445  2.0857 63.544  2.3425  61.199  4.6446  65.931  4.7262  77.960  2.9788 80.929  2.9200 -2.969078      4.171318  
1 1 1 -2  14 18 o 55.442  2.0027 31.121  1.3463  30.878  3.9225  31.249  2.0500  55.107  3.5589 55.776  1.8377 -0.6684990     4.005383  
1 1 1 -2  14 19 o 20.828  1.8788 4.2364  0.4874  4.9989  1.4373  3.8450  0.7376  22.119  3.2490 19.537  1.8876 2.582201       3.757554  
1 1 1 -2  14 20 o 34.032  1.6729 11.057  0.6717  14.072  2.1906  9.7232  0.9688  37.001  2.9602 31.062  1.5594 5.938759       3.345817  
1 1 1 -2  14 21 o 10.844  1.5722 1.3134  0.2190  0.8544  0.5594  1.6087  0.3598  9.0638  2.8030 12.624  1.4251 -3.559880      3.144466  
1 1 1 -2  14 22 o 26.062  1.4543 7.0715  0.5149  6.4260  1.1842  7.5681  0.9109  24.873  2.3805 27.251  1.6713 -2.378481      2.908562  
1 1 1 -2  14 23 o 36.516  2.3012 14.684  1.1771  12.188  2.1377  17.743  2.6193  33.129  3.2263 39.903  3.2821 -6.773975      4.602316  
1 1 1 -2  14 24 o 6.0138  1.6077 0.3153  0.1853  0.2967  0.4241  0.3296  0.3290  6.1153  2.3921 5.9122  2.1488 0.2031522      3.215456  
1 1 1 -2  14 25 o 7.3032  1.7394 0.6083  0.2204  0.3651  0.4268  0.8680  0.4558  6.1812  2.4034 8.4252  2.5151 -2.243964      3.478863  
1 1 1 -2  15 1  o 230.960 2.3043 533.900 7.5217  522.521 14.659  545.893 15.449  228.438 3.2084 233.481 3.3084 -5.043274      4.608657  
1 1 1 -2  15 2  o 98.301  2.0055 90.828  2.0990  111.179 7.7719  83.298  2.8757  105.349 3.6886 91.253  1.5757 14.09571       4.011082  
1 1 1 -2  15 3  o 39.793  1.8500 16.230  0.7850  14.962  2.6598  16.761  1.1136  38.651  3.4408 40.935  1.3602 -2.283955      3.699931  
1 1 1 -2  15 4  o 116.072 2.1555 133.505 3.3763  142.807 8.3708  127.217 5.6588  119.402 3.5053 112.743 2.5096 6.659706       4.311051  
1 1 1 -2  15 5  o 69.502  2.1075 47.987  1.9200  50.047  5.0143  46.709  3.1113  70.684  3.5470 68.320  2.2770 2.363747       4.214971  
1 1 1 -2  15 6  o 86.159  2.4001 74.513  2.5378  73.896  7.2770  74.844  3.8968  85.841  4.2386 86.478  2.2531 -0.6363754     4.800226  
1 1 1 -2  15 7  o 159.718 2.1934 252.863 4.4318  265.258 12.336  245.913 6.9166  162.681 3.7916 156.755 2.2062 5.926041       4.386723  
1 1 1 -2  15 8  o 326.728 3.7510 1074.18 17.327  1047.30 34.047  1102.04 35.284  322.577 5.2774 330.879 5.3319 -8.301331      7.502007  
1 1 1 -2  15 9  o 105.795 2.8715 113.282 3.2711  110.310 11.132  114.519 4.6323  104.642 5.3189 106.948 2.1657 -2.305740      5.742934  
1 1 1 -2  15 10 o 151.266 2.5632 231.696 4.9801  223.191 13.134  236.891 8.0218  148.825 4.4125 153.706 2.6095 -4.881256      5.126329  
1 1 1 -2  15 11 o 49.324  1.7012 24.322  1.1826  21.425  2.2478  27.538  2.4956  46.232  2.4310 52.417  2.3805 -6.184181      3.402439  
1 1 1 -2  15 12 o 80.622  2.1454 65.415  2.3090  64.913  5.7209  65.754  3.8717  80.284  3.5629 80.960  2.3911 -0.6751785     4.290891  
1 1 1 -2  15 13 o 162.464 2.3300 265.036 5.0878  268.316 12.505  262.786 8.5779  163.137 3.8325 161.790 2.6509 1.346985       4.660015  
1 1 1 -2  15 14 o 31.696  1.4601 9.9511  0.6473  11.694  1.4620  8.5662  1.1617  34.155  2.1402 29.237  1.9866 4.917732       2.920134  
1 1 1 -2  15 15 o 125.482 3.5416 148.608 4.4881  185.932 17.756  135.982 6.0063  134.588 6.5963 116.376 2.5806 18.21223       7.083155  
1 1 1 -2  15 16 o 29.420  1.3052 8.6402  0.5314  8.9878  1.2226  8.3730  0.9400  29.933  2.0422 28.907  1.6258 1.025545       2.610327  
1 1 1 -2  15 17 o 26.962  1.3800 7.2670  0.5211  7.6235  1.1497  6.9714  0.9530  27.558  2.0860 26.366  1.8072 1.192492       2.759995  
1 1 1 -2  15 18 o 37.882  1.0606 14.389  0.5650  14.494  1.2070  14.297  1.0621  38.005  1.5879 37.759  1.4065 0.2460022      2.121256  
1 1 1 -2  15 19 o 15.261  1.7397 2.4893  0.3289  2.0465  0.8304  2.7797  0.5447  13.898  3.0696 16.624  1.6383 -2.725628      3.479433  
1 1 1 -2  15 20 o 11.609  1.7545 1.2920  0.2300  1.7339  0.7991  1.1134  0.3229  12.708  3.1549 10.510  1.5362 2.198281       3.509039  
1 1 1 -2  15 21 o 47.591  2.2228 23.953  1.3696  22.385  3.4961  24.963  2.2517  45.806  3.8163 49.377  2.2801 -3.571316      4.445563  
1 1 1 -2  15 22 o 26.395  1.6682 7.2359  0.6011  7.3944  1.4232  7.1201  1.0407  26.488  2.6865 26.302  1.9785 0.1860905      3.336365  
1 1 1 -2  15 23 o 22.373  1.8060 5.3157  0.5598  4.8944  0.9833  5.8727  1.2998  21.505  2.2861 23.241  2.7964 -1.735649      3.611992  
1 1 1 -2  15 24 f 18.563  3.6854 0.0000  0.0000  ?       ?       4.4207  1.3196  ?       ?      18.563  3.6854 ?              ?         
1 1 1 -2  15 25 o 15.569  3.6350 5.5046  1.0394  6.4977  1.8924  4.2946  2.3058  18.659  4.9776 12.479  5.2988 6.179847       7.270068  
1 1 1 -2  16 1  o 47.983  1.9154 23.049  1.2975  22.965  2.6838  23.129  2.5117  47.896  2.8017 48.070  2.6126 -0.1742210     3.830815  
1 1 1 -2  16 2  o 87.351  2.0804 76.395  2.2892  76.383  6.3194  76.401  3.5896  87.320  3.6185 87.383  2.0540 -0.6298065E-01 4.160821  
1 1 1 -2  16 3  o 144.455 2.3214 211.070 4.2130  201.453 11.501  216.629 6.6484  141.777 4.0561 147.132 2.2593 -5.355362      4.642877  
1 1 1 -2  16 4  o 248.141 2.5227 618.934 7.9970  608.620 21.449  625.065 12.751  246.382 4.3529 249.901 2.5512 -3.519592      5.045415  
1 1 1 -2  16 5  o 298.620 1.9317 893.417 7.5931  889.853 19.384  895.713 12.483  298.057 3.2517 299.182 2.0861 -1.125519      3.863396  
1 1 1 -2  16 6  o 198.382 2.3739 391.556 5.6919  402.751 16.893  385.867 8.5842  200.404 4.2148 196.360 2.1858 4.043427       4.747867  
1 1 1 -2  16 7  o 94.958  1.9364 89.078  2.0573  93.506  6.8319  87.170  2.9438  96.575  3.5371 93.341  1.5769 3.233353       3.872706  
1 1 1 -2  16 8  o 94.394  2.0086 88.338  2.3708  92.607  6.7221  86.012  3.6626  96.089  3.4979 92.698  1.9755 3.390503       4.017178  
1 1 1 -2  16 9  o 36.051  1.7337 13.152  0.7950  12.529  2.1251  13.525  1.2703  35.343  3.0063 36.758  1.7279 -1.414871      3.467486  
1 1 1 -2  16 10 o 70.744  2.0671 50.691  1.6830  48.952  5.2398  51.513  2.4794  69.760  3.7556 71.728  1.7284 -1.967758      4.134190  
1 1 1 -2  16 11 o 71.525  1.6695 51.269  1.6835  50.836  3.2115  51.747  3.5382  71.215  2.2548 71.834  2.4628 -0.6193008     3.339084  
1 1 1 -2  16 12 o 78.961  1.6218 62.704  1.7350  61.485  4.1452  63.582  2.9838  78.261  2.6483 79.661  1.8728 -1.400406      3.243607  
1 1 1 -2  16 13 o 93.789  2.2867 87.169  2.3969  91.899  7.9726  85.136  3.4272  95.398  4.1786 92.180  1.8590 3.218437       4.573445  
1 1 1 -2  16 14 o 150.416 1.9897 228.199 3.9624  222.876 9.9307  231.733 6.5932  148.811 3.3367 152.020 2.1685 -3.209763      3.979438  
1 1 1 -2  16 15 o 55.728  1.8091 31.201  1.3621  31.057  3.2917  31.303  2.3235  55.580  2.9612 55.875  2.0792 -0.2953453     3.618250  
1 1 1 -2  16 16 o 53.270  1.5384 28.553  1.1127  28.058  2.6462  28.912  1.9201  52.838  2.5041 53.701  1.7878 -0.8630981     3.076763  
1 1 1 -2  16 17 o 67.677  1.8305 46.465  1.7260  42.439  3.7009  49.985  3.2343  64.857  2.8531 70.497  2.2939 -5.640350      3.660949  
1 1 1 -2  16 18 o 24.416  1.3183 6.0220  0.4472  4.4958  0.8525  7.7059  0.9407  21.135  2.0169 27.696  1.6982 -6.561043      2.636561  
1 1 1 -2  16 19 o 49.512  2.2145 25.326  1.4814  23.714  3.4931  26.513  2.5723  47.926  3.6442 51.098  2.5171 -3.171322      4.428963  
1 1 1 -2  16 20 o 64.036  3.3621 43.604  2.6790  46.813  7.5950  41.856  4.1389  64.564  5.8818 63.508  3.2586 1.055573       6.724123  
1 1 1 -2  16 21 o 16.823  1.6613 3.1487  0.3454  2.0532  0.7846  4.0103  0.6171  13.755  2.9383 19.891  1.5513 -6.135958      3.322654  
1 1 1 -2  16 22 o 21.889  1.6200 4.8918  0.4874  5.8968  1.1839  4.1885  0.8284  23.668  2.5011 20.110  2.0598 3.558554       3.240066  
1 1 1 -2  16 23 o 12.862  1.6981 1.7793  0.2999  2.3438  0.6668  1.3180  0.5450  14.861  2.2435 10.862  2.5496 3.999080       3.396139  
1 1 1 -2  16 24 o 16.582  2.1398 3.3043  0.4873  2.5820  0.9079  4.1411  1.0519  14.336  3.2421 18.828  2.7935 -4.492352      4.279519  
1 1 1 -2  16 25 o 16.353  3.9083 0.0000  0.0000  ?       ?       4.1553  1.2627  ?       ?      16.353  3.9083 ?              ?         
1 1 1 -2  17 1  f 38.609  4.0511 14.942  2.2065  13.454  4.2198  16.573  4.6249  36.597  5.7652 40.621  5.6928 -4.023476      8.102210  
1 1 1 -2  17 2  o 350.841 2.6518 1227.12 13.074  1139.79 24.122  1330.46 28.545  337.312 3.5756 364.371 3.9170 -27.05945      5.303538  
1 1 1 -2  17 3  o 81.862  1.9153 67.895  2.0429  63.589  5.2060  70.676  3.3622  79.680  3.2668 84.044  2.0003 -4.364044      3.830570  
1 1 1 -2  17 4  o 151.235 2.2843 230.222 4.3314  225.130 11.959  233.114 6.7910  149.851 3.9903 152.620 2.2248 -2.769028      4.568599  
1 1 1 -2  17 5  o 190.439 1.9227 363.531 4.6084  361.521 12.718  364.673 7.2272  189.968 3.3474 190.910 1.8928 -0.9418793     3.845482  
1 1 1 -2  17 6  o 164.118 2.1089 271.337 4.4699  263.560 11.718  276.133 7.2263  162.140 3.6136 166.096 2.1753 -3.956299      4.217868  
1 1 1 -2  17 7  o 252.448 2.4568 638.494 7.8470  641.734 21.538  636.636 12.345  252.764 4.2604 252.132 2.4481 0.6321564      4.913671  
1 1 1 -2  17 8  o 66.352  2.7639 44.029  2.1568  44.777  6.6268  43.669  3.1974  66.677  4.9693 66.026  2.4213 0.6509171      5.527837  
1 1 1 -2  17 9  o 143.200 2.4175 205.672 3.9374  207.037 12.618  205.053 5.7233  143.321 4.4019 143.079 2.0001 0.2410278      4.834974  
1 1 1 -2  17 10 o 138.923 2.7130 189.408 4.1915  206.449 14.175  182.254 5.9512  142.977 4.9572 134.869 2.2063 8.108276       5.425959  
1 1 1 -2  17 11 o 118.561 1.7718 141.024 2.9343  141.429 6.4591  140.686 5.3772  118.680 2.7212 118.442 2.2700 0.2383423      3.543699  
1 1 1 -2  17 12 o 32.922  1.3896 10.859  0.6464  11.553  1.3179  10.191  1.2688  33.955  1.9407 31.889  1.9894 2.066454       2.779198  
1 1 1 -2  17 13 o 154.508 1.9469 240.473 4.1170  234.304 9.5687  245.132 7.2261  152.671 3.1338 156.344 2.3110 -3.673813      3.893719  
1 1 1 -2  17 14 o 59.060  1.9819 34.856  1.6140  33.585  2.8262  36.549  3.7631  57.846  2.4428 60.274  3.1216 -2.427639      3.963852  
1 1 1 -2  17 15 o 44.662  1.1715 20.043  0.7370  18.354  1.4940  21.687  1.4546  42.795  1.7455 46.529  1.5631 -3.733696      2.343081  
1 1 1 -2  17 16 o 92.935  2.8560 87.724  3.6463  85.572  8.3854  89.379  6.4518  91.760  4.5692 94.110  3.4278 -2.349533      5.712015  
1 1 1 -2  17 17 o 20.112  1.3527 4.0779  0.3826  3.5678  0.7622  4.5921  0.7684  18.839  2.0228 21.385  1.7965 -2.545645      2.705429  
1 1 1 -2  17 18 o 31.209  1.4838 9.1130  0.6066  5.1848  0.9560  15.934  1.6600  22.671  2.1085 39.747  2.0883 -17.07565      2.967578  
1 1 1 -2  17 19 o 64.469  2.2990 42.876  2.0924  40.169  4.1936  45.572  4.1762  62.369  3.3619 66.568  3.1368 -4.198364      4.598048  
1 1 1 -2  17 20 o 34.016  1.8043 12.339  0.7912  9.9136  1.9278  14.027  1.3418  30.840  3.1255 37.192  1.8039 -6.351938      3.608697  
1 1 1 -2  17 21 o 15.734  1.3217 2.3398  0.2732  3.6652  0.7698  1.6104  0.4236  18.892  2.0373 12.575  1.6843 6.316961       2.643402  
1 1 1 -2  17 22 o 24.407  2.1513 6.3218  0.7010  7.2722  1.8014  5.7163  1.1476  25.547  3.5256 23.267  2.4661 2.279760       4.302541  
1 1 1 -2  17 23 f 10.442  2.0772 1.2727  0.3207  1.1208  0.7314  1.3914  0.5711  9.8307  3.2241 11.053  2.6200 -1.221811      4.154438  
1 1 1 -2  17 24 o 7.6383  1.7906 0.6545  0.2342  0.4018  0.5968  0.8179  0.3855  6.8823  2.7861 8.3943  2.2501 -1.512028      3.581205  
1 1 1 -2  17 25 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  18 1  o 55.250  3.3615 33.137  2.3199  20.657  5.3976  42.544  4.0687  45.324  5.9545 65.176  3.1213 -19.85198      6.722956  
1 1 1 -2  18 2  o 135.225 2.4414 182.807 4.3565  181.334 7.1599  185.097 11.127  134.583 2.6600 135.866 4.0948 -1.282990      4.882897  
1 1 1 -2  18 3  o 168.011 2.1615 284.166 4.7923  275.832 12.069  289.654 7.9484  165.905 3.6373 170.118 2.3362 -4.212357      4.322911  
1 1 1 -2  18 4  o 165.509 2.0930 273.583 4.3683  276.997 12.087  271.651 6.8406  166.256 3.6350 164.761 2.0759 1.494614       4.186007  
1 1 1 -2  18 5  o 99.903  2.7840 99.350  3.0975  102.099 10.276  98.164  4.4341  100.779 5.0981 99.028  2.2388 1.751678       5.567992  
1 1 1 -2  18 6  o 56.545  1.8595 31.063  1.0227  34.056  4.0842  30.064  1.3644  58.270  3.5045 54.820  1.2444 3.450165       3.718903  
1 1 1 -2  18 7  o 70.476  2.6349 50.022  1.9039  49.488  6.9174  50.225  2.6269  70.116  4.9328 70.836  1.8542 -0.7202148     5.269805  
1 1 1 -2  18 8  o 85.183  2.3264 72.068  2.4702  75.654  7.0386  70.128  3.8059  86.707  4.0589 83.660  2.2746 3.046669       4.652780  
1 1 1 -2  18 9  o 100.924 2.8364 103.306 3.1995  100.512 10.371  104.553 4.6270  99.704  5.2009 102.144 2.2649 -2.439705      5.672717  
1 1 1 -2  18 10 o 40.764  1.2350 16.650  0.7113  16.241  1.4440  17.047  1.4018  40.269  1.7930 41.259  1.6988 -0.9903870     2.469974  
1 1 1 -2  18 11 o 77.904  2.5353 57.629  2.4317  73.371  7.4646  50.022  3.6066  85.208  4.3802 70.600  2.5543 14.60868       5.070559  
1 1 1 -2  18 12 o 79.525  2.4779 63.056  2.5655  66.377  6.7985  61.044  4.1203  81.072  4.1929 77.978  2.6420 3.094475       4.955855  
1 1 1 -2  18 13 o 112.125 1.3764 124.980 1.8932  129.305 5.5055  122.713 2.8855  113.527 2.4248 110.724 1.3030 2.802902       2.752699  
1 1 1 -2  18 14 o 71.285  1.7014 51.019  1.7138  49.626  3.4701  52.377  3.3859  70.318  2.4675 72.253  2.3431 -1.935173      3.402736  
1 1 1 -2  18 15 o 81.275  2.2901 66.854  2.4570  65.290  6.1899  67.884  4.0742  80.349  3.8519 82.200  2.4783 -1.850212      4.580267  
1 1 1 -2  18 16 o 20.860  1.2907 4.3830  0.3766  4.1254  0.8049  4.6095  0.7079  20.275  1.9848 21.444  1.6505 -1.168224      2.581429  
1 1 1 -2  18 17 o 71.177  2.2894 51.365  2.3020  52.747  4.7649  50.074  4.4537  72.081  3.3052 70.273  3.1688 1.808212       4.578851  
1 1 1 -2  18 18 o 8.6780  1.9799 0.6649  0.2516  1.1881  0.7406  0.3957  0.3811  10.718  3.2075 6.6384  2.3221 4.079255       3.959865  
1 1 1 -2  18 19 o 49.776  1.9174 25.217  1.2899  26.346  3.1562  24.436  2.1814  50.519  3.1237 49.034  2.2244 1.485821       3.834818  
1 1 1 -2  18 20 o 14.785  1.9511 2.3730  0.3374  2.0796  0.9828  2.5263  0.5137  13.771  3.5473 15.799  1.6258 -2.027836      3.902136  
1 1 1 -2  18 21 o 27.497  1.6994 7.8131  0.6366  8.1717  1.5266  7.5567  1.0920  27.879  2.7380 27.115  2.0137 0.7637615      3.398754  
1 1 1 -2  18 22 o 21.598  1.9120 5.0203  0.5786  5.0136  1.2500  5.0261  1.0773  21.462  2.9121 21.734  2.4783 -0.2715797     3.823919  
1 1 1 -2  18 23 o 18.211  1.7739 3.6894  0.4487  3.1968  0.9387  4.1404  0.8596  16.836  2.7878 19.587  2.1942 -2.751493      3.547774  
1 1 1 -2  18 24 o 9.0019  1.6074 0.9010  0.2109  0.4310  0.3555  1.5868  0.5187  6.3401  2.2404 11.664  2.3055 -5.323687      3.214738  
1 1 1 -2  19 1  o 41.661  3.9731 17.205  2.2946  15.431  4.0070  19.582  5.3692  39.200  5.1109 44.122  6.0845 -4.921387      7.946249  
1 1 1 -2  19 2  o 278.634 3.2581 773.117 12.721  703.561 23.092  858.428 28.323  264.837 4.3597 292.431 4.8428 -27.59363      6.516103  
1 1 1 -2  19 3  o 56.695  1.9908 32.309  1.3816  31.802  3.9674  32.580  2.1199  56.329  3.5217 57.061  1.8575 -0.7323532     3.981543  
1 1 1 -2  19 4  o 234.460 2.1900 555.116 6.5948  534.188 17.400  567.889 10.620  230.751 3.7702 238.169 2.2295 -7.418320      4.380073  
1 1 1 -2  19 5  o 117.183 1.2561 137.491 2.0107  136.979 4.7343  137.869 3.4952  116.979 2.0236 117.386 1.4888 -0.4062958     2.512209  
1 1 1 -2  19 6  o 84.831  2.0798 74.341  2.0982  65.582  6.0567  78.983  3.2103  80.829  3.7466 88.833  1.8069 -8.003944      4.159553  
1 1 1 -2  19 7  o 104.241 1.9303 109.830 2.3537  106.469 7.1774  111.470 3.5022  102.955 3.4857 105.526 1.6594 -2.570984      3.860547  
1 1 1 -2  19 8  o 53.427  1.8172 28.222  1.1975  29.978  3.4821  27.301  1.8252  54.636  3.1866 52.217  1.7477 2.419029       3.634442  
1 1 1 -2  19 9  o 55.590  1.9563 30.841  1.3638  31.591  3.8202  30.424  2.1209  56.066  3.4069 55.114  1.9240 0.9519920      3.912649  
1 1 1 -2  19 10 o 78.410  1.6427 60.626  1.6235  65.502  4.5866  57.955  2.5130  80.750  2.8400 76.070  1.6518 4.680534       3.285418  
1 1 1 -2  19 11 o 13.609  1.1360 1.7781  0.2096  2.3857  0.5382  1.3906  0.3433  15.433  1.7439 11.785  1.4564 3.647249       2.272048  
1 1 1 -2  19 12 o 85.315  1.6036 72.806  1.8481  74.028  4.4992  71.954  3.1366  85.883  2.6194 84.748  1.8505 1.134087       3.207103  
1 1 1 -2  19 13 o 95.774  1.7013 92.245  2.2754  89.906  4.9648  94.224  4.2005  94.618  2.6236 96.929  2.1668 -2.310738      3.402667  
1 1 1 -2  19 14 o 28.538  1.3143 8.2075  0.5243  7.6042  1.1166  8.7416  0.9884  27.538  2.0274 29.539  1.6730 -2.000652      2.628525  
1 1 1 -2  19 15 o 90.634  2.2226 82.764  2.8480  80.485  5.5862  85.134  5.8100  89.365  3.1255 91.902  3.1610 -2.537048      4.445275  
1 1 1 -2  19 16 o 67.806  1.9677 46.849  1.7727  44.032  4.3495  48.786  2.9922  65.948  3.2977 69.664  2.1476 -3.715630      3.935333  
1 1 1 -2  19 17 o 48.973  1.5001 24.170  1.0356  23.899  2.1638  24.418  1.9860  48.693  2.2219 49.254  2.0161 -0.5602226     3.000259  
1 1 1 -2  19 18 o 75.785  4.1384 62.060  4.2092  62.492  10.255  61.759  7.1397  74.954  6.8408 76.616  4.6594 -1.661781      8.276875  
1 1 1 -2  19 19 o 52.529  2.7508 29.093  2.0379  26.750  4.0784  31.433  4.0730  50.298  4.0542 54.760  3.7190 -4.461803      5.501575  
1 1 1 -2  19 20 o 31.881  2.0173 10.783  0.8436  9.5644  2.0642  11.625  1.4268  30.045  3.4352 33.717  2.1158 -3.672707      4.034506  
1 1 1 -2  19 21 o 7.6475  1.6477 0.6037  0.1881  0.5251  0.5077  0.6500  0.2989  7.4959  2.6746 7.7990  1.9253 -0.3030534     3.295495  
1 1 1 -2  19 22 o 30.115  2.6738 10.408  1.1113  11.506  2.5991  9.5878  1.9415  31.015  4.1901 29.214  3.3228 1.800413       5.347672  
1 1 1 -2  19 23 f 24.302  2.6547 7.4997  0.9059  7.0623  1.6781  8.0128  1.9687  23.855  3.5173 24.749  3.9772 -0.8940678     5.309386  
1 1 1 -2  19 24 o 10.627  1.8638 1.4062  0.2733  1.5722  0.6401  1.2826  0.4768  10.963  2.8814 10.290  2.3649 0.6727915      3.727607  
1 1 1 -2  20 1  o 84.714  1.9319 70.849  2.1669  67.063  3.5280  76.877  5.6169  81.850  2.1552 87.579  3.2068 -5.729362      3.863703  
1 1 1 -2  20 2  o 228.810 2.7577 525.687 8.9175  506.491 17.914  544.716 17.757  224.630 3.9873 232.990 3.8107 -8.360138      5.515463  
1 1 1 -2  20 3  o 155.512 2.5190 243.840 5.3365  234.535 12.497  250.774 9.3136  152.833 4.0885 158.191 2.9438 -5.357529      5.038035  
1 1 1 -2  20 4  o 114.989 1.7188 133.413 2.1006  130.098 7.2760  134.758 2.9532  113.917 3.1935 116.062 1.2722 -2.145348      3.437629  
1 1 1 -2  20 5  o 27.624  1.4896 7.5080  0.5267  8.1633  1.4537  7.1356  0.8261  28.545  2.5463 26.703  1.5467 1.841557       2.979280  
1 1 1 -2  20 6  o 30.878  1.6368 9.4459  0.6510  9.9879  1.7621  9.1284  1.0324  31.558  2.7919 30.197  1.7095 1.361355       3.273645  
1 1 1 -2  20 7  o 79.841  1.9824 64.871  1.4526  62.197  5.9497  65.734  1.9217  78.630  3.7834 81.053  1.1855 -2.423279      3.964735  
1 1 1 -2  20 8  o 67.644  2.1196 43.047  1.3042  51.677  5.7710  40.527  1.6851  71.650  4.0272 63.638  1.3240 8.012562       4.239221  
1 1 1 -2  20 9  o 27.806  1.2780 7.5714  0.4471  8.3824  1.2765  7.1343  0.6880  28.914  2.2074 26.698  1.2886 2.215811       2.555983  
1 1 1 -2  20 10 o 83.091  1.6603 69.441  1.9409  65.432  4.0273  73.172  3.7465  80.753  2.4936 85.429  2.1928 -4.675140      3.320575  
1 1 1 -2  20 11 o 43.873  1.6128 19.304  1.0007  19.279  2.0071  19.329  1.9956  43.844  2.2890 43.902  2.2727 -0.5788422E-01 3.225626  
1 1 1 -2  20 12 o 171.899 1.9580 296.499 4.6784  299.291 10.510  294.258 8.4320  172.551 3.0454 171.248 2.4619 1.302841       3.916039  
1 1 1 -2  20 13 o 14.137  1.3839 1.9558  0.2628  2.2648  0.6728  1.7577  0.4312  15.027  2.2387 13.247  1.6277 1.779401       2.767890  
1 1 1 -2  20 14 o 76.481  2.2879 58.631  2.4097  61.374  5.6350  56.581  4.2101  77.962  3.6139 75.000  2.8067 2.962387       4.575846  
1 1 1 -2  20 15 o 85.973  2.4818 75.402  2.9270  69.039  6.6011  80.471  5.2590  82.554  3.9980 89.391  2.9415 -6.837090      4.963553  
1 1 1 -2  20 16 o 8.2493  1.2013 0.6637  0.1367  0.3586  0.2288  1.1169  0.3398  5.9486  1.7831 10.550  1.6103 -4.601344      2.402621  
1 1 1 -2  20 17 o 40.782  1.6320 16.760  0.9381  17.958  2.0012  15.702  1.7658  42.137  2.3747 39.427  2.2393 2.710182       3.264003  
1 1 1 -2  20 18 o 72.494  4.0569 57.403  3.8116  58.205  9.9089  56.901  6.1943  71.436  6.9355 73.551  4.2109 -2.114891      8.113760  
1 1 1 -2  20 19 o 9.6810  1.3641 0.9737  0.1748  0.9503  0.4277  0.9899  0.2957  9.4591  2.2834 9.9029  1.4929 -0.4437933     2.728100  
1 1 1 -2  20 20 o 14.704  1.7517 2.2483  0.3168  2.4131  0.8788  2.1554  0.4954  14.860  3.0617 14.548  1.7028 0.3119392      3.503317  
1 1 1 -2  20 21 o 19.929  1.3679 4.0295  0.3655  4.5182  0.9289  3.7125  0.6025  20.801  2.2329 19.058  1.5807 1.743050       2.735741  
1 1 1 -2  20 22 o 20.150  1.9834 4.4437  0.5393  4.6997  1.3178  4.2664  0.9130  20.319  3.2429 19.981  2.2847 0.3380756      3.966845  
1 1 1 -2  20 23 o 14.930  2.0072 2.6507  0.4136  2.1120  0.7885  3.2449  0.8699  13.042  3.0703 16.819  2.5862 -3.776249      4.014349  
1 1 1 -2  20 24 o 4.6829  1.3777 0.1185  0.1480  0.0423  0.3672  0.1700  0.2478  4.7437  2.0661 4.6221  1.8230 0.1216183      2.755381  
1 1 1 -2  21 1  o 180.528 2.7598 328.237 6.8859  317.977 15.536  336.405 12.368  177.900 4.3665 183.156 3.3763 -5.255203      5.519515  
1 1 1 -2  21 2  o 111.146 2.4809 123.820 3.8782  125.575 8.2911  122.277 7.2865  111.865 3.7059 110.426 3.2993 1.438599       4.961709  
1 1 1 -2  21 3  o 125.633 2.8373 156.245 4.7726  146.829 7.8766  170.722 12.111  120.995 3.2549 130.271 4.6484 -9.275520      5.674683  
1 1 1 -2  21 4  f 22.404  1.4936 5.1468  0.4180  4.6055  1.1263  5.4661  0.6646  21.436  2.6272 23.372  1.4219 -1.935652      2.987275  
1 1 1 -2  21 5  o 38.684  1.5010 15.385  0.6847  13.852  2.0149  16.174  1.0371  37.165  2.7108 40.204  1.2898 -3.039097      3.002022  
1 1 1 -2  21 6  o 61.581  1.4114 36.832  0.8643  40.481  3.3660  35.572  1.1629  63.532  2.6491 59.630  0.9751 3.901634       2.822828  
1 1 1 -2  21 7  o 125.987 2.3258 157.537 3.8570  168.157 10.061  150.935 6.2550  129.279 3.8911 122.694 2.5490 6.585266       4.651694  
1 1 1 -2  21 8  o 122.211 2.9154 148.567 4.1393  156.807 13.071  144.748 6.0577  124.314 5.2572 120.109 2.5218 4.205154       5.830736  
1 1 1 -2  21 9  o 75.679  2.0706 56.901  1.8771  59.519  5.6695  55.606  2.8062  76.861  3.6881 74.497  1.8834 2.364586       4.141203  
1 1 1 -2  21 10 o 173.540 2.7013 302.591 6.0567  307.987 16.093  299.335 9.7117  174.452 4.6125 172.628 2.8129 1.823990       5.402579  
1 1 1 -2  21 11 o 52.791  1.5231 27.939  1.1370  27.804  2.2903  28.072  2.2578  52.663  2.1745 52.919  2.1332 -0.2557945     3.046162  
1 1 1 -2  21 12 o 45.851  1.4632 21.005  0.9458  19.053  1.7840  23.207  2.0130  43.593  2.0462 48.109  2.0921 -4.515350      2.926416  
1 1 1 -2  21 13 o 76.652  1.9075 58.753  2.0557  54.413  3.8022  63.863  4.4756  73.600  2.5830 79.704  2.8077 -6.103233      3.815054  
1 1 1 -2  21 14 o 24.802  1.3110 6.2412  0.4460  5.6249  1.0009  6.7366  0.8045  23.674  2.1139 25.930  1.5512 -2.255417      2.622003  
1 1 1 -2  21 15 o 35.547  1.4872 12.474  0.7038  11.621  1.1498  13.820  1.8145  34.038  1.6890 37.056  2.4484 -3.017845      2.974463  
1 1 1 -2  21 16 o 38.614  1.3568 14.979  0.7220  15.079  1.6648  14.902  1.2749  38.701  2.1508 38.526  1.6546 0.1754532      2.713639  
1 1 1 -2  21 17 o 67.294  2.6832 46.762  2.5484  45.523  5.2326  47.939  4.9677  66.341  3.9437 68.247  3.6395 -1.906540      5.366461  
1 1 1 -2  21 18 o 29.212  1.4367 8.4295  0.5681  10.022  1.4361  7.3873  0.9399  31.382  2.2882 27.043  1.7379 4.339371       2.873331  
1 1 1 -2  21 19 o 15.352  1.3698 2.4078  0.2951  2.0557  0.5871  2.7637  0.5934  14.200  2.0672 16.503  1.7978 -2.303086      2.739583  
1 1 1 -2  21 20 f 10.406  1.3625 1.1354  0.1946  1.0375  0.4084  1.2244  0.3717  9.8525  2.1328 10.958  1.6961 -1.105980      2.724988  
1 1 1 -2  21 21 o 17.548  1.5681 3.2388  0.3806  3.3069  0.6864  3.1540  0.8544  17.858  1.9219 17.238  2.4783 0.6200924      3.136199  
1 1 1 -2  21 22 o 31.778  2.8675 12.680  1.2877  12.720  2.5317  12.639  2.6207  31.982  3.9580 31.574  4.1501 0.4079800      5.734902  
1 1 1 -2  21 23 o 5.1271  1.4379 0.1953  0.1518  0.2475  0.3507  0.1554  0.2676  5.5222  2.1714 4.7321  1.8853 0.7901273      2.875707  
1 1 1 -2  21 24 o 4.9625  1.4296 0.1647  0.1578  0.3778  0.3648  0.0023  0.2781  5.8780  2.2375 4.0471  1.7801 1.830836       2.859250  
1 1 1 -2  22 1  o 35.952  1.7752 12.689  0.8647  11.455  1.4402  14.542  2.1639  33.820  2.1293 38.084  2.8410 -4.263779      3.550331  
1 1 1 -2  22 2  o 218.900 2.7632 481.171 8.5406  464.172 16.397  499.652 17.825  214.897 3.8151 222.903 3.9984 -8.005981      5.526460  
1 1 1 -2  22 3  o 45.339  1.5919 20.545  0.9075  20.411  1.4177  20.784  2.5217  45.157  1.5698 45.521  2.7698 -0.3647346     3.183707  
1 1 1 -2  22 4  o 70.428  1.4985 48.670  1.0012  51.772  4.0782  47.661  1.3270  71.832  2.8387 69.023  0.9613 2.808861       2.997064  
1 1 1 -2  22 5  o 66.012  1.5187 42.658  0.9752  45.757  3.8685  41.613  1.3039  67.530  2.8643 64.495  1.0109 3.035545       3.037414  
1 1 1 -2  22 6  o 160.680 2.4969 261.559 5.1643  251.175 13.555  267.951 8.3430  157.886 4.2925 163.473 2.5518 -5.586395      4.993752  
1 1 1 -2  22 7  o 52.717  1.5008 27.016  0.8347  29.843  3.0316  25.942  1.1518  54.517  2.7804 50.916  1.1311 3.601093       3.001687  
1 1 1 -2  22 8  o 117.359 2.4227 136.915 3.6064  145.126 10.019  132.297 5.6347  119.890 4.1782 114.829 2.4535 5.060898       4.845333  
1 1 1 -2  22 9  o 107.699 1.1034 116.149 1.6074  116.139 3.8806  116.156 2.7441  107.670 1.8021 107.727 1.2736 -0.5662537E-01 2.206723  
1 1 1 -2  22 10 o 30.234  1.5616 9.2266  0.6555  8.5702  1.4346  9.7788  1.2070  29.228  2.4541 31.240  1.9318 -2.012211      3.123217  
1 1 1 -2  22 11 o 38.269  1.3076 14.641  0.7062  15.967  1.4845  13.437  1.3469  39.918  1.8595 36.619  1.8391 3.298569       2.615299  
1 1 1 -2  22 12 o 51.006  1.4788 26.099  1.0624  26.381  2.0282  25.790  2.2312  51.302  1.9767 50.710  2.2000 0.5922585      2.957567  
1 1 1 -2  22 13 o 199.792 2.2307 401.272 6.1379  408.949 14.232  395.451 10.792  201.277 3.5355 198.306 2.7211 2.971161       4.461388  
1 1 1 -2  22 14 o 79.642  2.4534 64.121  2.6792  63.524  6.2282  64.572  4.7018  79.207  3.9316 80.077  2.9358 -0.8702469     4.906757  
1 1 1 -2  22 15 o 56.229  1.6372 31.885  1.2943  31.088  2.7346  32.601  2.4575  55.536  2.4621 56.923  2.1586 -1.387581      3.274360  
1 1 1 -2  22 16 o 71.136  2.8721 51.663  2.7821  48.704  4.7308  55.887  6.7541  69.007  3.4278 73.265  4.6094 -4.257683      5.744189  
1 1 1 -2  22 17 o 62.111  2.8343 40.284  2.4833  37.945  5.0367  42.559  4.8985  60.217  4.1821 64.005  3.8267 -3.787868      5.668634  
1 1 1 -2  22 18 o 23.855  1.8386 5.7545  0.5355  6.0792  1.5710  5.5866  0.8124  24.200  3.2459 23.510  1.7279 0.6903610      3.677135  
1 1 1 -2  22 19 o 14.096  1.6802 2.2072  0.2840  1.6493  0.7425  2.5527  0.4599  12.305  3.0327 15.888  1.4473 -3.583002      3.360396  
1 1 1 -2  22 20 o 9.6428  1.5611 0.8916  0.1716  1.3391  0.6005  0.7125  0.2402  11.043  2.7308 8.2426  1.5136 2.800508       3.122229  
1 1 1 -2  22 21 f 28.030  2.6562 9.0761  1.0509  8.4569  2.0056  9.7578  2.2078  27.082  3.7027 28.979  3.8094 -1.896387      5.312408  
1 1 1 -2  22 22 o 17.337  2.2943 3.6492  0.5380  3.4379  1.1913  3.8231  0.9811  16.317  3.7302 18.357  2.6724 -2.040119      4.588645  
1 1 1 -2  22 23 o 7.6281  1.8081 0.6962  0.2254  0.7573  0.5344  0.6516  0.3897  7.8557  2.7499 7.4005  2.3485 0.4551735      3.616243  
1 1 1 -2  23 1  o 79.827  2.2063 57.524  1.6504  51.629  2.1325  77.705  7.2997  71.820  1.4846 87.834  4.1554 -16.01368      4.412624  
1 1 1 -2  23 2  o 19.150  1.9466 3.6117  0.5145  4.2321  1.2288  3.1647  0.8851  20.534  2.9922 17.767  2.4908 2.767048       3.893285  
1 1 1 -2  23 3  o 39.790  1.9725 15.760  1.1004  12.974  2.0222  19.086  2.4140  35.961  2.8116 43.619  2.7672 -7.657967      3.944899  
1 1 1 -2  23 4  o 58.746  0.8717 34.052  0.5872  35.845  1.8900  33.243  0.8518  59.841  1.5792 57.651  0.7388 2.190224       1.743465  
1 1 1 -2  23 5  o 186.992 2.0545 352.600 5.2950  338.248 12.004  363.928 9.4742  183.478 3.2712 190.506 2.4866 -7.028519      4.108965  
1 1 1 -2  23 6  o 160.294 2.6252 260.379 5.3727  252.997 14.350  264.797 8.5884  158.171 4.5361 162.416 2.6439 -4.244385      5.250390  
1 1 1 -2  23 7  o 72.626  1.6063 52.164  1.3087  54.813  4.3309  51.017  1.8754  73.860  2.9318 71.392  1.3135 2.468262       3.212579  
1 1 1 -2  23 8  o 74.723  2.7160 53.501  1.6348  61.277  8.1445  51.549  2.0453  77.689  5.2417 71.757  1.4252 5.932190       5.432036  
1 1 1 -2  23 9  o 60.831  1.6380 37.103  1.4065  36.846  2.7107  37.379  2.9232  60.618  2.2358 61.043  2.3944 -0.4248352     3.275975  
1 1 1 -2  23 10 o 82.425  1.2810 68.853  1.3574  64.903  3.5505  71.298  2.1975  80.452  2.2066 84.398  1.3019 -3.946091      2.562046  
1 1 1 -2  23 11 o 115.795 1.9143 134.743 3.1329  130.067 6.2948  139.376 6.2369  113.783 2.7662 117.807 2.6471 -4.024437      3.828674  
1 1 1 -2  23 12 o 59.008  1.6477 34.920  1.3737  32.894  2.6645  37.075  2.8356  57.243  2.3273 60.772  2.3330 -3.528629      3.295339  
1 1 1 -2  23 13 o 80.057  2.1393 64.558  2.4211  64.613  4.7673  64.502  4.9194  80.101  2.9758 80.013  3.0741 0.8763885E-01  4.278527  
1 1 1 -2  23 14 o 177.798 2.4437 320.356 6.1169  318.523 12.911  322.006 11.624  177.187 3.6433 178.410 3.2578 -1.222931      4.887371  
1 1 1 -2  23 15 o 33.464  1.4507 11.295  0.6519  11.115  1.5903  11.419  1.1048  33.201  2.3949 33.727  1.6379 -0.5258751     2.901411  
1 1 1 -2  23 16 o 81.920  2.8032 69.464  3.2314  67.853  6.7893  70.927  6.1662  80.849  4.1988 82.991  3.7150 -2.141701      5.606315  
1 1 1 -2  23 17 o 22.511  1.3964 5.3121  0.4195  4.0329  0.9336  6.3561  0.7619  19.905  2.3452 25.117  1.5166 -5.212826      2.792860  
1 1 1 -2  23 18 o 6.5683  1.5644 0.3844  0.1805  0.1197  0.4547  0.5587  0.2994  5.8473  2.4093 7.2892  1.9960 -1.441897      3.128700  
1 1 1 -2  23 19 o 6.5114  1.4371 0.4275  0.1438  0.3757  0.3658  0.4610  0.2369  6.4160  2.2720 6.6068  1.7605 -0.1907692     2.874256  
1 1 1 -2  23 20 o 24.313  2.1932 6.3895  0.6669  6.5307  1.8428  6.3094  1.0452  24.004  3.8386 24.621  2.1226 -0.6170311     4.386339  
1 1 1 -2  23 21 o 18.273  1.5507 3.5293  0.3973  3.9171  0.8808  3.2107  0.7238  19.124  2.3029 17.422  2.0772 1.702097       3.101303  
1 1 1 -2  23 22 o 11.738  2.3570 1.7098  0.3768  2.0545  1.0943  1.5287  0.5748  12.088  3.9437 11.388  2.5825 0.6999979      4.714046  
1 1 1 -2  23 23 o 10.132  2.0013 1.3207  0.2845  1.5534  0.7381  1.1749  0.4628  10.482  3.2153 9.7830  2.3840 0.6986332      4.002695  
1 1 1 -2  24 1  o 44.524  1.2246 19.818  0.7216  19.702  1.1913  19.995  1.8304  44.371  1.3424 44.678  2.0484 -0.3076134     2.449122  
1 1 1 -2  24 2  o 47.833  1.3746 22.917  0.7762  22.921  1.1563  22.910  2.3611  47.861  1.2080 47.804  2.4696 0.5721283E-01  2.749203  
1 1 1 -2  24 3  o 113.602 2.7865 129.931 4.4660  129.247 8.5765  130.674 9.3182  113.321 3.7842 113.883 4.0911 -0.5622787     5.572902  
1 1 1 -2  24 4  o 90.780  1.9367 82.763  2.4807  83.554  4.7919  81.914  5.1432  91.244  2.6259 90.316  2.8473 0.9282684      3.873314  
1 1 1 -2  24 5  o 66.457  1.6078 43.745  1.0529  45.454  4.0729  43.149  1.4199  67.247  3.0283 65.666  1.0811 1.580681       3.215543  
1 1 1 -2  24 6  o 6.9924  1.1940 0.5338  0.1263  -0.0721 0.3988  0.8147  0.1849  4.9614  2.1570 9.0234  1.0245 -4.061960      2.387946  
1 1 1 -2  24 7  o 58.007  1.6732 33.336  1.1996  35.170  3.4694  32.367  1.8336  59.162  2.9321 56.851  1.6127 2.311218       3.346358  
1 1 1 -2  24 8  o 61.567  1.6968 38.146  1.3718  37.478  3.5010  38.576  2.2557  61.081  2.8658 62.053  1.8176 -0.9717674     3.393587  
1 1 1 -2  24 9  o 78.453  1.4450 61.859  1.2989  61.230  4.1027  62.151  1.9006  78.102  2.6265 78.804  1.2059 -0.7021866     2.890076  
1 1 1 -2  24 10 o 36.474  1.2919 13.407  0.6434  12.820  1.4949  13.851  1.1295  35.756  2.0904 37.191  1.5185 -1.434784      2.583710  
1 1 1 -2  24 11 o 67.108  2.4727 45.832  2.2576  42.552  5.2320  48.321  3.9713  64.888  4.0316 69.327  2.8642 -4.439743      4.945407  
1 1 1 -2  24 12 o 63.218  1.9601 40.710  1.7140  35.387  3.6898  45.327  3.2007  59.261  3.1132 67.175  2.3824 -7.913631      3.920133  
1 1 1 -2  24 13 o 97.238  1.6688 93.739  2.1372  100.956 5.5829  89.263  3.4627  100.136 2.7877 94.340  1.8352 5.796005       3.337540  
1 1 1 -2  24 14 o 74.829  1.8819 56.686  1.9466  55.198  4.3956  57.868  3.4939  73.857  2.9757 75.801  2.3046 -1.943787      3.763809  
1 1 1 -2  24 15 o 19.709  1.3502 3.9230  0.3711  3.7953  0.8119  4.0305  0.6834  19.399  2.0926 20.019  1.7068 -0.6205463     2.700457  
1 1 1 -2  24 16 o 42.434  1.7615 18.265  1.0533  18.936  2.2373  17.668  1.9904  43.141  2.5930 41.727  2.3850 1.414024       3.523051  
1 1 1 -2  24 17 o 65.268  3.6248 46.236  3.3096  36.757  6.1236  57.385  7.2023  57.850  5.2926 72.686  4.9544 -14.83587      7.249697  
1 1 1 -2  24 18 o 10.002  1.8260 1.0175  0.2127  0.9755  0.7932  1.0329  0.2906  9.8906  3.3576 10.113  1.4367 -0.2226515     3.652058  
1 1 1 -2  24 19 o 32.795  2.8441 12.078  1.1710  11.541  3.1219  12.401  1.8739  31.284  4.9896 34.306  2.7311 -3.021910      5.688191  
1 1 1 -2  24 20 o 17.313  1.6775 3.1139  0.3884  2.0974  0.6639  4.5473  0.9360  13.857  2.4856 20.770  2.2534 -6.912434      3.354936  
1 1 1 -2  24 21 o 13.695  1.7676 2.1035  0.3318  1.7408  0.6655  2.4641  0.6617  12.260  2.7778 15.129  2.1868 -2.869132      3.535290  
1 1 1 -2  24 22 o 12.928  1.6571 1.8582  0.2716  2.2283  0.7366  1.6421  0.4303  13.498  2.8202 12.358  1.7408 1.140230       3.314252  
1 1 1 -2  24 23 o 5.9195  1.8071 0.2490  0.2242  0.6820  0.7324  0.0579  0.3232  7.3420  3.0442 4.4971  1.9482 2.844910       3.614216  
1 1 1 -2  25 1  o 62.733  1.4032 37.143  0.9029  34.485  1.2191  44.733  3.4811  58.707  1.0383 66.760  2.6072 -8.052948      2.806351  
1 1 1 -2  25 2  o 150.293 3.0059 227.303 6.3593  213.059 11.864  243.758 13.705  145.295 4.0828 155.291 4.4128 -9.995880      6.011846  
1 1 1 -2  25 3  o 60.107  1.8596 36.352  1.5677  37.452  2.9508  35.104  3.3445  61.098  2.4148 59.116  2.8287 1.981976       3.719262  
1 1 1 -2  25 4  o 107.052 1.3611 114.719 2.9142  114.719 2.9142  ?       ?       107.052 1.3611 ?       ?      ?              ?         
1 1 1 -2  25 5  o 55.104  1.4869 29.876  1.0213  32.413  2.9408  28.526  1.5648  56.829  2.5874 53.379  1.4657 3.450085       2.973712  
1 1 1 -2  25 6  o 65.773  1.5757 41.485  1.2695  49.780  3.8670  37.431  1.8899  70.406  2.7463 61.140  1.5456 9.265724       3.151313  
1 1 1 -2  25 7  o 128.002 1.7491 166.449 2.6785  158.152 7.8596  170.738 4.0632  125.424 3.1332 130.581 1.5558 -5.157295      3.498239  
1 1 1 -2  25 8  f 60.122  1.3701 36.498  1.1322  34.140  2.5634  38.363  2.0278  58.352  2.1965 61.893  1.6382 -3.540653      2.740108  
1 1 1 -2  25 9  o 41.257  1.4188 17.065  0.8270  15.945  1.6278  18.221  1.6811  39.880  2.0408 42.635  1.9715 -2.755512      2.837548  
1 1 1 -2  25 10 o 34.369  1.3667 11.918  0.6455  11.251  1.4674  12.443  1.1525  33.492  2.1906 35.245  1.6350 -1.752716      2.733490  
1 1 1 -2  25 11 o 111.042 2.2987 125.092 3.4104  120.056 8.3346  128.580 5.7724  108.969 3.8243 113.115 2.5516 -4.145844      4.597368  
1 1 1 -2  25 12 o 84.593  1.9792 72.370  2.3352  67.826  5.0417  76.291  4.3499  82.054  3.0722 87.132  2.4961 -5.078568      3.958422  
1 1 1 -2  25 13 o 51.759  1.5479 26.941  1.1229  26.982  2.4347  26.905  2.0839  51.773  2.3514 51.745  2.0136 0.2811432E-01  3.095753  
1 1 1 -2  25 14 o 11.814  1.0474 1.2930  0.1494  1.7598  0.4808  1.0826  0.2168  13.232  1.8169 10.396  1.0425 2.836150       2.094749  
1 1 1 -2  25 15 o 51.751  1.7941 27.211  1.3093  29.309  2.6023  25.087  2.6350  53.795  2.4187 49.706  2.6505 4.088734       3.588207  
1 1 1 -2  25 16 o 46.772  2.1959 22.395  1.4176  23.918  3.3071  21.252  2.4811  47.990  3.4456 45.555  2.7232 2.434711       4.391806  
1 1 1 -2  25 17 o 45.554  1.9115 21.423  1.2292  23.473  2.5547  19.522  2.3690  47.665  2.6799 43.444  2.7265 4.220528       3.823082  
1 1 1 -2  25 18 o 40.191  2.2823 17.055  1.2646  18.628  2.9722  15.889  2.2011  41.500  3.5810 38.882  2.8304 2.617500       4.564502  
1 1 1 -2  25 19 o 16.010  1.5672 2.8077  0.3199  2.1040  0.7245  3.3641  0.5729  13.872  2.7079 18.147  1.5783 -4.275237      3.134339  
1 1 1 -2  25 20 o 26.316  2.2124 7.6906  0.8215  8.4616  1.7253  6.9897  1.5682  27.572  3.1287 25.059  3.1290 2.512821       4.424856  
1 1 1 -2  25 21 o 6.4050  1.5286 0.3951  0.1519  0.6871  0.4269  0.2338  0.2358  7.7844  2.4568 5.0256  1.8196 2.758807       3.057274  
1 1 1 -2  25 22 o 15.755  3.0673 4.3425  0.7310  4.4759  2.1834  4.2754  1.0990  13.259  5.3449 18.251  3.0108 -4.992193      6.134557  
1 1 1 -2  26 1  o 51.387  1.9993 26.394  1.4146  25.578  2.4732  27.484  3.3051  50.492  2.4491 52.283  3.1608 -1.791092      3.998613  
1 1 1 -2  26 2  o 84.327  0.7150 71.794  0.8106  74.806  1.3905  67.584  1.9438  86.475  0.8040 82.178  1.1827 4.296906       1.430068  
1 1 1 -2  26 3  o 76.677  2.3156 56.786  1.9583  65.227  6.8001  53.372  2.7503  80.370  4.2305 72.985  1.8842 7.384766       4.631126  
1 1 1 -2  26 4  o 110.807 1.4825 123.736 1.6816  124.532 2.3200  121.642 6.1116  111.560 1.0398 110.053 2.7767 1.506416       2.964968  
1 1 1 -2  26 5  o 117.722 1.0520 138.458 1.3644  139.499 4.5636  138.015 1.9463  117.986 1.9340 117.457 0.8285 0.5291595      2.103954  
1 1 1 -2  26 6  o 181.655 1.9922 332.742 4.5990  326.217 12.426  336.575 7.3013  180.044 3.4507 183.266 1.9920 -3.221756      3.984405  
1 1 1 -2  26 7  o 91.299  0.9368 83.288  1.0978  84.035  2.9462  82.844  1.7497  91.604  1.6081 90.995  0.9614 0.6091537      1.873583  
1 1 1 -2  26 8  o 27.599  1.3842 7.5079  0.5194  8.4294  1.2820  6.8803  0.8731  28.990  2.2112 26.208  1.6658 2.781780       2.768433  
1 1 1 -2  26 9  o 61.147  1.9814 37.587  1.7118  35.459  3.4036  39.739  3.4439  59.398  2.8651 62.895  2.7378 -3.496521      3.962862  
1 1 1 -2  26 10 o 78.406  1.8254 61.964  1.9479  60.607  4.5980  62.961  3.3797  77.598  2.9627 79.214  2.1332 -1.615913      3.650769  
1 1 1 -2  26 11 o 23.492  1.2758 5.5757  0.4168  5.0865  0.8999  5.9978  0.7764  22.518  1.9983 24.466  1.5867 -1.948269      2.551575  
1 1 1 -2  26 12 o 84.195  1.7563 70.722  1.7977  73.388  5.2987  69.353  2.7207  85.229  3.1085 83.160  1.6358 2.069221       3.512666  
1 1 1 -2  26 13 o 52.834  1.6659 28.125  1.2445  28.668  2.5256  27.597  2.4535  53.334  2.3677 52.333  2.3442 1.001923       3.331809  
1 1 1 -2  26 14 o 43.001  1.9499 18.958  1.1494  17.431  2.5997  20.167  2.0603  41.335  3.1447 44.666  2.3063 -3.330643      3.899775  
1 1 1 -2  26 15 o 21.325  1.1181 4.6376  0.3308  3.8930  0.6926  5.3182  0.6331  19.648  1.7626 23.002  1.3762 -3.354048      2.236174  
1 1 1 -2  26 16 o 31.792  1.5579 10.285  0.7000  9.9144  1.4034  10.653  1.3968  31.210  2.2484 32.374  2.1572 -1.164919      3.115883  
1 1 1 -2  26 17 o 14.145  1.5643 2.1285  0.2936  1.6356  0.6218  2.5693  0.5560  12.375  2.5955 15.915  1.7469 -3.540495      3.128628  
1 1 1 -2  26 18 o 28.553  1.7172 8.3311  0.6757  9.8047  1.6209  7.2775  1.1588  30.569  2.6512 26.537  2.1833 4.031628       3.434479  
1 1 1 -2  26 19 o 10.557  1.6555 1.1753  0.2251  1.4079  0.6076  1.0385  0.3575  11.244  2.7263 9.8691  1.8788 1.374847       3.311031  
1 1 1 -2  26 20 o 20.052  1.5604 4.3244  0.4389  5.0740  0.9021  3.6142  0.8548  21.833  2.0660 18.272  2.3390 3.561836       3.120786  
1 1 1 -2  26 21 o 12.878  1.9478 2.0718  0.3474  1.3661  0.7824  2.6355  0.6250  10.241  3.3347 15.516  2.0140 -5.275642      3.895668  
1 1 1 -2  26 22 o 14.806  2.3470 2.9946  0.4549  3.7492  1.1809  2.5218  0.7400  15.569  3.8169 14.043  2.7322 1.525264       4.693969  
1 1 1 -2  27 1  o 80.698  1.9986 65.970  1.7710  64.033  5.8727  66.807  2.5356  79.716  3.6835 81.680  1.5522 -1.963829      3.997206  
1 1 1 -2  27 2  o 55.398  3.3405 30.445  2.2750  33.212  6.6899  29.020  3.4472  57.081  5.8600 53.715  3.2088 3.366665       6.681034  
1 1 1 -2  27 3  o 99.982  0.7624 99.878  1.0398  99.058  1.7963  101.005 2.4690  99.506  0.9026 100.459 1.2289 -0.9538116     1.524714  
1 1 1 -2  27 4  o 75.234  1.3703 56.658  1.4525  55.599  2.7507  57.842  3.0775  74.497  1.8462 75.971  2.0254 -1.473831      2.740613  
1 1 1 -2  27 5  o 181.032 2.4296 329.801 6.2201  331.574 12.431  328.026 12.449  181.523 3.4241 180.541 3.4478 0.9816132      4.859178  
1 1 1 -2  27 6  o 133.489 1.1266 179.055 2.0524  174.573 4.8081  182.393 3.5810  131.996 1.8213 134.982 1.3265 -2.986542      2.253170  
1 1 1 -2  27 7  o 26.862  1.2501 7.2143  0.4648  7.3550  1.0625  7.1049  0.8262  27.088  1.9611 26.635  1.5509 0.4526386      2.500262  
1 1 1 -2  27 8  o 77.403  1.5244 60.025  1.6080  60.466  3.8219  59.704  2.7760  77.614  2.4621 77.191  1.7981 0.4231339      3.048796  
1 1 1 -2  27 9  o 53.544  1.5174 28.771  1.1488  29.439  2.2969  28.104  2.2982  54.168  2.1202 52.921  2.1714 1.246677       3.034829  
1 1 1 -2  27 10 o 69.474  1.8516 49.416  1.6389  45.101  4.3012  52.073  2.6478  66.883  3.2155 72.065  1.8371 -5.181999      3.703263  
1 1 1 -2  27 11 o 41.338  1.3173 17.133  0.7683  17.470  1.6085  16.824  1.4710  41.722  1.9276 40.953  1.7959 0.7686653      2.634587  
1 1 1 -2  27 12 o 49.959  1.8780 25.227  1.3179  24.705  2.8027  25.691  2.4878  49.437  2.8346 50.480  2.4642 -1.042450      3.755942  
1 1 1 -2  27 13 o 56.108  2.3446 32.132  1.8584  31.428  3.7849  32.811  3.6510  55.472  3.4116 56.745  3.2170 -1.273575      4.689139  
1 1 1 -2  27 14 o 27.691  1.3298 7.7116  0.5196  7.0983  0.9883  8.3915  1.0956  26.536  1.8622 28.847  1.8989 -2.311518      2.659648  
1 1 1 -2  27 15 o 57.577  2.9106 35.183  2.2904  33.853  5.2851  36.201  4.0420  56.135  4.7074 59.019  3.4243 -2.883301      5.821181  
1 1 1 -2  27 16 o 39.407  1.8364 16.032  1.0224  15.292  2.0499  16.768  2.0398  38.467  2.6645 40.347  2.5279 -1.879826      3.672825  
1 1 1 -2  27 17 o 24.447  1.8264 6.2425  0.6060  6.1532  1.4372  6.3076  1.0478  24.131  2.9778 24.763  2.1156 -0.6318455     3.652815  
1 1 1 -2  27 18 o 12.875  1.6273 1.6817  0.2334  2.0002  0.7728  1.5439  0.3344  13.421  2.9586 12.329  1.3561 1.091379       3.254622  
1 1 1 -2  27 19 o 8.1156  1.6838 0.6470  0.1658  0.8598  0.6189  0.5691  0.2265  8.9273  2.9659 7.3039  1.5948 1.623392       3.367511  
1 1 1 -2  27 20 o 17.947  2.5141 4.1080  0.5733  3.5567  1.4647  4.4627  0.9421  15.774  4.4499 20.119  2.3414 -4.344816      5.028293  
1 1 1 -2  27 21 o 6.5052  1.7235 0.4039  0.1778  0.6866  0.5990  0.2846  0.2529  7.7008  2.8837 5.3096  1.8882 2.391283       3.446911  
1 1 1 -2  28 1  o 74.330  0.5363 55.184  0.5510  54.597  0.9780  55.941  1.2622  73.881  0.6619 74.779  0.8440 -0.8978653     1.072548  
1 1 1 -2  28 2  o 42.880  1.5100 18.239  0.9064  15.962  1.6328  21.079  2.0374  39.908  2.0457 45.852  2.2217 -5.944210      3.020059  
1 1 1 -2  28 3  o 82.080  1.1906 67.320  1.3464  68.665  3.1209  66.299  2.3681  82.784  1.8850 81.377  1.4550 1.406830       2.381220  
1 1 1 -2  28 4  o 59.961  2.0677 37.101  1.3076  38.420  1.8477  33.910  4.4726  61.943  1.4915 57.978  3.8571 3.964493       4.135456  
1 1 1 -2  28 5  o 90.083  1.1511 81.957  1.3870  84.909  2.3565  77.735  3.3711  92.099  1.2793 88.068  1.9139 4.031860       2.302128  
1 1 1 -2  28 6  o 23.244  1.2401 5.2652  0.3913  6.3451  0.9860  4.5547  0.6486  25.160  1.9594 21.327  1.5207 3.833529       2.480255  
1 1 1 -2  28 7  o 59.769  1.6084 35.709  1.2778  36.514  3.2264  35.181  2.1158  60.286  2.6759 59.252  1.7854 1.034195       3.216821  
1 1 1 -2  28 8  o 107.323 1.1714 115.083 1.7720  108.304 3.3371  122.759 3.7782  103.969 1.6049 110.676 1.7069 -6.706894      2.342873  
1 1 1 -2  28 9  o 70.764  1.1803 50.322  1.1766  46.544  2.3969  53.965  2.3111  68.140  1.7588 73.388  1.5746 -5.248802      2.360654  
1 1 1 -2  28 10 o 40.260  1.3619 16.137  0.7695  14.391  1.4044  18.253  1.7020  37.875  1.8540 42.645  1.9955 -4.769802      2.723882  
1 1 1 -2  28 11 o 58.081  2.0229 34.131  1.6572  33.044  3.4165  35.155  3.2181  57.154  2.9889 59.008  2.7269 -1.854008      4.045887  
1 1 1 -2  28 12 o 59.026  2.2451 35.384  1.8560  35.167  3.4318  35.641  4.0423  58.903  2.9131 59.150  3.4170 -0.2469673     4.490198  
1 1 1 -2  28 13 o 35.840  1.6857 13.084  0.8463  11.640  1.7484  14.438  1.6404  33.875  2.5806 37.805  2.1695 -3.930038      3.371414  
1 1 1 -2  28 14 o 80.662  3.1291 70.925  3.2864  58.717  7.8992  79.622  5.6278  73.457  5.3767 87.867  3.2024 -14.41017      6.258173  
1 1 1 -2  28 15 o 19.063  1.3146 3.7005  0.3517  3.2458  0.7125  4.1439  0.6947  17.882  1.9923 20.244  1.7157 -2.361809      2.629238  
1 1 1 -2  28 16 o 27.642  1.4624 7.8077  0.5715  7.6714  1.1502  7.9423  1.1360  27.393  2.0995 27.890  2.0365 -0.4974880     2.924885  
1 1 1 -2  28 17 o 14.112  1.1081 2.0122  0.2169  1.9052  0.3835  2.1516  0.4991  13.708  1.3988 14.516  1.7190 -0.8088665     2.216220  
1 1 1 -2  28 18 f 10.777  1.7324 1.3025  0.2358  1.0123  0.6849  1.4549  0.3597  9.6260  3.1194 11.927  1.5079 -2.301382      3.464745  
1 1 1 -2  28 19 o 7.6869  1.5001 0.6392  0.1542  0.5506  0.4862  0.6804  0.2258  7.3677  2.6184 8.0061  1.4645 -0.6383867     3.000180  
1 1 1 -2  28 20 o 18.825  2.8967 4.9797  0.7646  4.2117  1.5906  5.6905  1.4722  16.493  4.6322 21.157  3.4793 -4.663826      5.793321  
1 1 1 -2  28 21 f 12.526  2.1019 1.9615  0.3614  1.0679  0.5830  3.4187  0.9506  8.9792  2.8748 16.072  3.0671 -7.093272      4.203747  
1 1 1 -2  29 1  o 39.972  1.5372 16.167  0.8580  18.722  1.6903  13.534  1.7424  43.218  1.9555 36.725  2.3722 6.492531       3.074323  
1 1 1 -2  29 2  o 69.876  1.3943 48.943  1.3759  49.001  2.8412  48.888  2.6678  69.911  2.0320 69.841  1.9099 0.6992340E-01  2.788661  
1 1 1 -2  29 3  o 60.366  1.4571 35.863  0.8187  35.226  1.0783  37.873  3.4001  59.336  0.9087 61.396  2.7690 -2.060211      2.914242  
1 1 1 -2  29 4  o 30.165  2.0741 9.1497  0.8093  9.1592  1.3040  9.1340  2.1335  30.222  2.1574 30.109  3.5430 0.1129456      4.148150  
1 1 1 -2  29 5  o 20.391  1.8226 4.2418  0.4630  4.4144  0.7291  3.9414  1.2685  20.991  1.7368 19.790  3.2049 1.200581       3.645258  
1 1 1 -2  29 6  o 40.255  2.1174 16.302  1.1516  16.274  1.9618  16.341  2.7883  40.257  2.4367 40.253  3.4635 0.3303528E-02  4.234726  
1 1 1 -2  29 7  o 17.372  0.8804 3.0137  0.2154  2.6237  0.4092  3.4474  0.4550  16.188  1.2638 18.556  1.2259 -2.368633      1.760716  
1 1 1 -2  29 8  o 34.743  1.2553 12.078  0.6153  12.696  1.2971  11.520  1.1707  35.585  1.8226 33.901  1.7266 1.684067       2.510558  
1 1 1 -2  29 9  o 61.618  1.5022 38.198  1.3049  36.347  2.6815  39.952  2.5418  60.149  2.2291 63.088  2.0145 -2.939209      3.004479  
1 1 1 -2  29 10 o 9.8149  1.3272 1.0024  0.1779  0.8111  0.3746  1.1754  0.3388  8.8051  2.1440 10.825  1.5651 -2.019688      2.654486  
1 1 1 -2  29 11 o 56.612  1.8024 32.367  1.4423  31.999  2.9259  32.726  2.8443  56.283  2.5992 56.941  2.4976 -0.6576004     3.604746  
1 1 1 -2  29 12 o 32.448  1.5236 10.651  0.6972  9.7568  1.3969  11.542  1.3918  31.072  2.2479 33.824  2.0574 -2.751863      3.047291  
1 1 1 -2  29 13 o 56.966  2.3836 33.458  1.9154  33.525  3.9948  33.396  3.6796  56.951  3.5073 56.982  3.2287 -0.3164673E-01 4.767116  
1 1 1 -2  29 14 o 67.852  3.0067 48.928  2.8132  48.855  6.4231  48.985  5.0054  67.286  4.7729 68.418  3.6580 -1.132156      6.013455  
1 1 1 -2  29 15 o 33.330  1.6495 11.358  0.7741  11.858  1.6559  10.919  1.4537  33.980  2.4365 32.679  2.2242 1.301231       3.299032  
1 1 1 -2  29 16 o 18.701  1.3193 3.5747  0.3486  3.4668  0.6750  3.6899  0.7208  18.417  1.8327 18.985  1.8983 -0.5683136     2.638587  
1 1 1 -2  29 17 o 20.364  1.2913 4.2587  0.3710  4.7135  0.7780  3.8443  0.7091  21.403  1.8175 19.324  1.8348 2.079115       2.582581  
1 1 1 -2  29 18 o 14.677  1.3354 2.2348  0.2704  2.2917  0.6235  2.1913  0.4774  14.771  2.1105 14.584  1.6368 0.1872873      2.670786  
1 1 1 -2  29 19 o 5.6021  1.5109 0.2573  0.1484  0.3573  0.4395  0.2063  0.2241  6.3815  2.4481 4.8228  1.7713 1.558662       3.021723  
1 1 1 -2  29 20 o 19.535  4.1496 8.3282  1.2991  8.0557  3.0226  8.5337  2.2783  16.962  6.4455 22.109  5.2282 -5.147467      8.299292  
1 1 1 -2  30 1  o 23.237  1.9044 5.4114  0.8851  5.4114  0.8851  ?       ?       23.237  1.9044 ?       ?      ?              ?         
1 1 1 -2  30 2  o 117.749 2.4244 139.598 4.0349  136.715 7.8748  142.628 8.2748  116.515 3.3793 118.983 3.4773 -2.468521      4.848866  
1 1 1 -2  30 3  o 65.856  1.5422 42.819  1.3931  38.876  2.3776  48.399  3.3643  62.276  1.9089 69.436  2.4226 -7.159473      3.084344  
1 1 1 -2  30 4  o 136.555 2.3751 187.461 4.3517  185.244 7.3119  190.719 10.749  135.755 2.6930 137.355 3.9130 -1.600494      4.750141  
1 1 1 -2  30 5  o 92.853  0.9282 86.315  1.2083  86.151  2.2444  86.507  2.6174  92.766  1.2097 92.940  1.4081 -0.1734924     1.856362  
1 1 1 -2  30 6  o 57.078  1.9179 32.550  0.9360  32.372  1.2024  33.173  4.2246  56.871  1.0571 57.286  3.6873 -0.4142380     3.835890  
1 1 1 -2  30 7  o 123.863 1.9030 153.946 3.2104  156.482 7.6620  152.117 5.5256  124.633 3.0738 123.093 2.2445 1.539513       3.806045  
1 1 1 -2  30 8  o 83.294  1.3627 69.685  1.6012  68.408  3.3163  70.877  3.0961  82.542  2.0088 84.045  1.8419 -1.503456      2.725459  
1 1 1 -2  30 9  o 60.296  1.9400 36.603  1.6496  39.501  3.5029  34.024  3.1180  62.533  2.8008 58.060  2.6852 4.473572       3.880070  
1 1 1 -2  30 10 o 78.509  1.3877 62.015  1.5280  61.636  3.2937  62.343  2.8504  78.252  2.1045 78.767  1.8094 -0.5149231     2.775409  
1 1 1 -2  30 11 o 48.883  1.8363 24.131  1.2563  25.403  2.7817  23.083  2.2908  50.004  2.7815 47.763  2.3981 2.241280       3.672579  
1 1 1 -2  30 12 o 26.133  1.3317 6.9141  0.4867  6.6060  1.0471  7.1816  0.9094  25.566  2.0478 26.700  1.7030 -1.134144      2.663397  
1 1 1 -2  30 13 o 86.876  3.2507 80.663  3.9813  86.269  8.4719  75.693  7.5111  89.545  4.7305 84.207  4.4599 5.337585       6.501443  
1 1 1 -2  30 14 o 30.600  1.7014 9.5103  0.7008  10.227  1.7451  9.0295  1.1712  31.419  2.7771 29.782  1.9663 1.637421       3.402743  
1 1 1 -2  30 15 o 5.3651  1.1931 0.2870  0.1028  0.2162  0.2166  0.3510  0.1958  4.9346  1.7482 5.7957  1.6242 -0.8610506     2.386236  
1 1 1 -2  30 16 o 49.779  3.5381 29.374  2.4783  33.835  5.3371  25.507  4.6267  53.282  5.0083 46.276  4.9990 7.005985       7.076273  
1 1 1 -2  30 17 o 11.072  1.2261 1.2830  0.1808  1.8671  0.4016  0.8046  0.3289  13.507  1.4867 8.6370  1.9500 4.870048       2.452111  
1 1 1 -2  30 18 o 15.500  2.3084 2.8479  0.4508  2.7367  1.2352  2.9118  0.7098  14.503  4.0850 16.496  2.1513 -1.993015      4.616878  
1 1 1 -2  30 19 o 14.299  1.8061 2.3510  0.3370  2.4704  0.8341  2.2699  0.5656  14.142  3.0366 14.456  1.9561 -0.3144741     3.612155  
1 1 1 -2  30 20 o 6.0006  1.6498 0.3374  0.1734  0.3963  0.5772  0.3121  0.2479  6.5915  2.7150 5.4097  1.8750 1.181841       3.299513  
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 25.861  1.9232 7.3670  0.5613  8.6297  0.8679  5.0556  1.5888  29.351  1.4786 22.372  3.5509 6.978779       3.846459  
1 1 1 -2  31 5  o 138.572 2.2923 192.260 4.2327  186.910 7.0068  200.422 10.691  136.364 2.5691 140.780 3.7971 -4.415695      4.584588  
1 1 1 -2  31 6  o 111.470 2.0338 124.947 3.1709  122.842 5.8114  127.474 6.9786  110.504 2.6295 112.436 3.1034 -1.932571      4.067581  
1 1 1 -2  31 7  o 104.409 1.8408 106.203 2.2901  99.199  3.3690  121.070 7.1505  99.439  1.6940 109.379 3.2687 -9.940170      3.681586  
1 1 1 -2  31 8  o 95.687  1.6817 92.145  2.2515  93.578  4.9406  90.945  4.1368  96.311  2.5649 95.063  2.1758 1.247726       3.363481  
1 1 1 -2  31 9  o 78.382  1.7670 61.635  1.7431  63.455  4.8561  60.615  2.7192  79.090  3.0699 77.674  1.7504 1.416435       3.533905  
1 1 1 -2  31 10 o 30.302  1.5288 9.2221  0.6439  9.7265  1.4656  8.8269  1.1484  31.009  2.3632 29.595  1.9402 1.413900       3.057648  
1 1 1 -2  31 11 o 57.782  2.0627 34.436  1.6269  31.623  3.7164  36.627  2.8937  55.471  3.3499 60.092  2.4077 -4.620930      4.125363  
1 1 1 -2  31 12 o 36.861  1.8034 13.852  0.9307  14.235  2.0427  13.532  1.7095  37.268  2.7405 36.454  2.3448 0.8136749      3.606732  
1 1 1 -2  31 13 o 53.738  2.8429 30.843  2.1448  31.153  4.0362  30.491  4.5769  54.272  3.7185 53.203  4.3013 1.068443       5.685773  
1 1 1 -2  31 14 o 32.285  1.9117 10.794  0.8657  11.077  1.8816  10.553  1.6034  32.594  2.8863 31.975  2.5073 0.6195087      3.823310  
1 1 1 -2  31 15 o 8.7704  1.4116 0.7930  0.1646  1.0139  0.4155  0.6481  0.2726  9.7263  2.1888 7.8145  1.7831 1.911797       2.823119  
1 1 1 -2  31 16 o 22.660  1.5471 5.3516  0.4948  5.0546  0.9426  5.6798  1.0414  22.020  2.1402 23.300  2.2348 -1.279400      3.094290  
1 1 1 -2  31 17 o 12.248  1.0746 1.5238  0.1783  1.4330  0.3003  1.6564  0.4390  11.856  1.2663 12.640  1.7364 -0.7843113     2.149135  
1 1 1 -2  31 18 o 10.634  1.5525 1.2033  0.2128  1.6983  0.5735  0.9113  0.3383  12.191  2.4384 9.0769  1.9223 3.114170       3.104974  
1 1 1 -2  31 19 o 8.2105  1.7190 0.8053  0.2130  0.7086  0.5370  0.8689  0.3529  7.7426  2.7517 8.6783  2.0612 -0.9357448     3.438088  
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 142.771 2.3636 202.882 4.4200  191.377 7.0998  221.858 11.710  137.845 2.5753 147.698 3.9642 -9.852753      4.727272  
1 1 1 -2  32 6  o 60.755  1.6478 37.038  2.0023  37.038  2.0023  ?       ?       60.755  1.6478 ?       ?      ?              ?         
1 1 1 -2  32 7  o 4.1775  1.4512 0.1562  0.1486  0.1562  0.1486  ?       ?       4.1775  1.4512 ?       ?      ?              ?         
1 1 1 -2  32 8  o 29.324  1.9991 7.9957  0.7615  12.472  2.2074  5.6380  1.1626  35.024  3.1512 23.624  2.4606 11.39961       3.998106  
1 1 1 -2  32 9  o 7.3213  0.9475 0.5893  0.0928  0.2530  0.1886  0.9153  0.1829  5.0846  1.6359 9.5580  0.9566 -4.473402      1.895043  
1 1 1 -2  32 10 o 39.742  1.8415 15.978  1.0301  17.826  2.2279  14.389  1.9159  41.853  2.6615 37.630  2.5457 4.222916       3.682966  
1 1 1 -2  32 11 o 21.742  1.3391 4.7823  0.4117  4.6919  0.8137  4.8750  0.8333  21.535  1.8894 21.950  1.8982 -0.4149551     2.678221  
1 1 1 -2  32 12 o 31.963  1.5945 10.370  0.7088  10.876  1.6066  9.9700  1.2683  32.599  2.4642 31.328  2.0243 1.270775       3.189035  
1 1 1 -2  32 13 f 20.528  1.3052 4.2590  0.3756  4.5617  0.8289  4.0083  0.6867  21.171  1.9577 19.884  1.7267 1.287066       2.610335  
1 1 1 -2  32 14 o 14.944  1.1789 2.2698  0.2482  2.1832  0.4677  2.3678  0.5288  14.652  1.5962 15.236  1.7353 -0.5835886     2.357770  
1 1 1 -2  32 15 o 8.6487  1.2192 0.7895  0.1423  0.7583  0.2583  0.8279  0.3169  8.4873  1.5808 8.8102  1.8566 -0.3229580     2.438456  
1 1 1 -2  32 16 o 24.987  2.0908 6.8454  0.7380  6.5498  1.4254  7.1629  1.5305  24.461  2.9136 25.514  2.9994 -1.053261      4.181594  
1 1 1 -2  32 17 o 18.591  1.4401 3.6751  0.3775  3.3335  0.7126  4.0600  0.8027  17.688  2.0143 19.494  2.0588 -1.805897      2.880256  
1 1 1 -2  32 18 o 10.496  1.6646 1.2905  0.2414  1.1287  0.5020  1.4404  0.4650  9.7216  2.5502 11.271  2.1401 -1.549346      3.329229  
1 1 1 -2  32 19 o 7.8946  1.6328 0.7459  0.1852  0.7787  0.5033  0.7268  0.2929  7.8565  2.6747 7.9328  1.8737 -0.7636261E-01 3.265692  
1 1 1 -2  33 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  33 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  33 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  33 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  33 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  33 6  o 95.139  2.3608 91.276  4.4920  91.276  4.4920  ?       ?       95.139  2.3608 ?       ?      ?              ?         
1 1 1 -2  33 7  o 15.622  2.0112 2.4597  0.6284  2.4597  0.6284  ?       ?       15.622  2.0112 ?       ?      ?              ?         
1 1 1 -2  33 8  o 7.2870  1.0670 0.5694  0.0889  0.6193  0.1301  0.4616  0.2810  7.8638  0.8270 6.7102  1.9674 1.153611       2.134091  
1 1 1 -2  33 9  o 24.936  1.6743 5.8653  0.5416  8.4385  1.5597  4.4963  0.8298  28.774  2.7102 21.098  1.9666 7.676062       3.348533  
1 1 1 -2  33 10 o 37.485  2.1910 14.213  1.1391  18.744  2.6511  10.799  1.9974  42.616  3.1104 32.354  3.0868 10.26186       4.382096  
1 1 1 -2  33 11 o 30.024  1.8320 9.0545  0.7554  10.706  1.8338  7.8977  1.2846  32.226  2.8452 27.821  2.3086 4.404671       3.664047  
1 1 1 -2  33 12 o 16.731  1.1972 2.7972  0.2774  3.1717  0.6509  2.5191  0.4833  17.675  1.8412 15.788  1.5307 1.886312       2.394394  
1 1 1 -2  33 13 o 27.397  1.8789 7.6750  0.7124  9.6507  1.6960  6.2440  1.2285  30.302  2.7985 24.491  2.5079 5.810858       3.757853  
1 1 1 -2  33 14 o 7.2412  1.2817 0.5582  0.1316  0.6525  0.2693  0.4681  0.2574  7.8308  1.7619 6.6515  1.8619 1.179326       2.563432  
1 1 1 -2  33 15 o 7.8977  1.3555 0.6758  0.1499  0.7413  0.2818  0.6014  0.3203  8.3278  1.7476 7.4675  2.0726 0.8602996      2.711088  
1 1 1 -2  33 16 o 7.4543  1.3249 0.6091  0.1407  0.7065  0.2694  0.5027  0.2942  8.0893  1.7174 6.8193  2.0178 1.269976       2.649724  
1 1 1 -2  33 17 o 17.573  1.9231 3.5892  0.4654  3.1564  0.9106  4.0418  0.9521  16.255  2.9058 18.892  2.5199 -2.637022      3.846240  
1 1 1 -2  33 18 o 18.653  3.9278 7.3765  1.1203  7.6352  2.4892  7.1649  2.0372  17.674  5.9480 19.633  5.1313 -1.958921      7.855513  
1 1 1 -2  34 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  34 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  34 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  34 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  34 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  34 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  34 7  o 54.530  1.3639 29.863  1.4874  29.863  1.4874  ?       ?       54.530  1.3639 ?       ?      ?              ?         
1 1 1 -2  34 8  o 40.084  2.6022 16.379  2.0861  16.379  2.0861  ?       ?       40.084  2.6022 ?       ?      ?              ?         
1 1 1 -2  34 9  o 30.882  2.3745 9.7192  1.4666  9.7192  1.4666  ?       ?       30.882  2.3745 ?       ?      ?              ?         
1 1 1 -2  34 10 o 20.995  1.6019 4.2037  0.4458  6.2805  1.2264  3.0174  0.7005  24.761  2.4764 17.230  2.0328 7.531240       3.203898  
1 1 1 -2  34 11 o 82.257  1.5197 68.899  1.7334  70.615  3.9399  67.552  3.0950  82.984  2.3739 81.530  1.8981 1.454369       3.039431  
1 1 1 -2  34 12 o 30.754  2.1268 10.006  0.9247  10.174  1.8846  9.8447  1.8155  30.989  3.0408 30.520  2.9742 0.4688263      4.253505  
1 1 1 -2  34 13 o 9.1479  0.8761 0.8016  0.1079  1.2135  0.2817  0.5460  0.1748  10.946  1.2868 7.3493  1.1893 3.597211       1.752243  
1 1 1 -2  34 14 o 34.511  2.8184 13.378  1.3386  18.067  3.2531  10.100  2.2746  39.316  4.1372 29.706  3.8284 9.609661       5.636793  
1 1 1 -2  34 15 o 11.397  1.2219 1.3691  0.1905  1.1265  0.3711  1.6250  0.3914  10.240  1.8822 12.554  1.5588 -2.313084      2.443875  
1 1 1 -2  34 16 o 8.3397  1.3477 0.7582  0.1540  0.9390  0.3515  0.6172  0.2741  9.2029  1.9671 7.4764  1.8427 1.726459       2.695340  
1 1 1 -2  34 17 o 13.300  1.7871 2.0735  0.3238  2.1227  0.7235  2.0336  0.5860  13.124  2.8366 13.475  2.1745 -0.3504353     3.574213  
1 1 1 -2  34 18 o 12.158  1.9174 1.8898  0.3112  2.1501  0.7592  1.7090  0.5274  12.469  3.0625 11.848  2.3081 0.6207495      3.834824  
1 1 1 -2  35 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  35 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  35 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  35 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  35 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  35 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  35 7  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  35 8  o 6.0193  0.7869 0.3631  0.0947  0.3631  0.0947  ?       ?       6.0193  0.7869 ?       ?      ?              ?         
1 1 1 -2  35 9  o 6.3912  1.2448 0.4251  0.1534  0.4251  0.1534  ?       ?       6.3912  1.2448 ?       ?      ?              ?         
1 1 1 -2  35 10 o 81.173  0.7927 0.0000  0.0000  ?       ?       66.082  1.2869  ?       ?      81.173  0.7927 ?              ?         
1 1 1 -2  35 11 o 14.487  1.1181 2.0287  0.2185  2.8610  0.5707  1.5123  0.3541  16.758  1.7029 12.215  1.4495 4.543389       2.236250  
1 1 1 -2  35 12 o 14.826  1.2190 2.2096  0.2515  2.8275  0.5784  1.7342  0.4450  16.626  1.7393 13.026  1.7083 3.600140       2.437936  
1 1 1 -2  35 13 o 4.7197  1.0270 0.2213  0.0789  0.3083  0.1499  0.1245  0.1667  5.4011  1.3820 4.0384  1.5196 1.362709       2.054034  
1 1 1 -2  35 14 o 26.117  2.5546 7.8393  0.9415  7.2181  1.7921  8.5269  1.9834  25.065  3.5749 27.168  3.6502 -2.103046      5.109223  
1 1 1 -2  35 15 o 15.682  1.4919 2.6404  0.3275  3.2316  0.6979  2.1176  0.6172  17.385  2.0071 13.978  2.2078 3.406481       2.983787  
1 1 1 -2  35 16 o 13.119  1.2441 1.8466  0.2307  1.9063  0.4731  1.7898  0.4503  13.317  1.7762 12.921  1.7426 0.3962755      2.488276  
1 1 1 -2  35 17 o 10.922  1.6607 1.3724  0.2241  1.6663  0.6591  1.2211  0.3395  11.232  2.9109 10.613  1.5995 0.6189737      3.321429  
1 1 1 -2  36 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  36 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  36 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  36 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  36 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  36 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  36 7  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  36 8  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  36 9  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  36 10 o 16.773  1.8244 2.8748  0.6120  2.8748  0.6120  ?       ?       16.773  1.8244 ?       ?      ?              ?         
1 1 1 -2  36 11 o 21.041  1.7038 3.9977  0.4260  6.9524  1.4750  2.7976  0.5990  25.562  2.8850 16.519  1.8132 9.043636       3.407515  
1 1 1 -2  36 12 o 30.149  3.1550 10.782  1.3013  13.330  2.8168  8.5949  2.4185  33.848  4.1611 26.451  4.7437 7.396851       6.310075  
1 1 1 -2  36 13 o 25.164  2.5646 6.7940  0.8542  10.512  2.3600  4.6849  1.3387  29.890  3.9477 20.438  3.2750 9.452196       5.129290  
1 1 1 -2  36 14 o 21.911  3.1616 6.3154  0.9352  8.2294  2.1630  4.8574  1.6477  24.800  4.5291 19.023  4.4126 5.776236       6.323234  
1 1 1 -2  36 15 o 11.830  1.4497 1.5451  0.2306  1.5775  0.5291  1.5201  0.4087  11.715  2.3409 11.945  1.7108 -0.2297983     2.899445  
1 1 1 -2  36 16 o 14.140  1.5202 2.1793  0.2890  3.0918  0.7620  1.6218  0.4656  16.232  2.3472 12.047  1.9323 4.185583       3.040307  
1 1 1 -2  37 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  37 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  37 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  37 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  37 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  37 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  37 7  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  37 8  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  37 9  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  37 10 o 17.706  2.4137 3.2820  0.8547  3.2820  0.8547  ?       ?       17.706  2.4137 ?       ?      ?              ?         
1 1 1 -2  37 11 o 23.880  3.4015 6.3377  1.6245  6.3377  1.6245  ?       ?       23.880  3.4015 ?       ?      ?              ?         
1 1 1 -2  37 12 o 19.925  2.7309 4.7313  0.7410  4.6166  1.4989  4.8433  1.4654  19.598  3.9627 20.252  3.7588 -0.6545353     5.461819  
1 1 1 -2  37 13 o 18.793  2.0461 3.9670  0.5399  4.5706  1.1897  3.4655  0.9884  20.033  2.9695 17.552  2.8157 2.480865       4.092140  
1 1 1 -2  37 14 o 14.777  1.8699 2.5129  0.3775  2.7951  0.8490  2.2870  0.6798  15.272  2.8848 14.282  2.3799 0.9896898      3.739796  
1 1 1 -2  37 15 o 6.6118  1.0587 0.4605  0.0922  0.6252  0.2403  0.3581  0.1495  7.4901  1.6486 5.7335  1.3287 1.756590       2.117426  
1 1 1 -2  37 16 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  38 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  38 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  38 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  38 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  38 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  38 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  38 7  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  38 8  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  38 9  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  38 10 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  38 11 o 9.5716  2.1973 1.0024  0.4120  1.0024  0.4120  ?       ?       9.5716  2.1973 ?       ?      ?              ?         
1 1 1 -2  38 12 o 9.4157  1.1554 0.9053  0.2176  0.9053  0.2176  ?       ?       9.4157  1.1554 ?       ?      ?              ?         
1 1 1 -2  38 13 o 10.062  1.0428 0.9775  0.1362  1.4778  0.3942  0.7134  0.2080  11.815  1.6681 8.3101  1.2517 3.504434       2.085511  
1 1 1 -2  38 14 o 7.0379  1.4992 0.5433  0.2048  0.5433  0.2048  ?       ?       7.0379  1.4992 ?       ?      ?              ?         
1 1 1 -2  38 15 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  39 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  39 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  39 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  39 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  39 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  39 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  39 7  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  39 8  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  39 9  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  39 10 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  39 11 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  39 12 o 5.8809  0.7159 0.3496  0.0842  0.3496  0.0842  ?       ?       5.8809  0.7159 ?       ?      ?              ?         
1 1 1 -2  39 13 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  39 14 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  40 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  40 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  40 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  40 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  40 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  40 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  40 7  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  40 8  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  40 9  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  40 10 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  40 11 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  40 12 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  40 13 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  41 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  41 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  41 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  41 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  41 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  41 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  41 7  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  41 8  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  41 9  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  41 10 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  41 11 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  41 12 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  42 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  42 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  42 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  42 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  42 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  42 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  42 7  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  42 8  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  42 9  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  42 10 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  42 11 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  43 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  43 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  43 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  43 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  43 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  43 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  43 7  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  43 8  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  43 9  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  44 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  44 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  44 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  44 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  44 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  44 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  44 7  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  44 8  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  45 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  45 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  45 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  45 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  45 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -2  46 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  0  1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  0  2  o 157.426 3.3733 248.336 10.610  248.336 10.610  248.336 10.610  157.426 3.3733 157.426 3.3733 0.000000       0.000000  
1 1 1 -1  0  3  o 165.410 2.5084 272.652 5.8261  300.712 12.726  248.960 10.745  173.210 3.6773 157.609 3.4124 -0.000000      0.000000  
1 1 1 -1  0  4  o 79.847  2.0785 64.068  2.3190  64.052  4.3054  64.087  5.0263  79.866  2.7022 79.827  3.1589 0.000000       0.000000  
1 1 1 -1  0  5  o 104.860 2.6748 110.598 3.9548  112.785 8.0032  108.462 7.8180  105.887 3.7897 103.832 3.7756 0.000000       0.000000  
1 1 1 -1  0  6  o 86.384  1.9908 74.726  2.4111  78.326  5.2263  71.643  4.4760  88.295  2.9669 84.473  2.6552 0.000000       0.000000  
1 1 1 -1  0  7  o 19.610  1.7285 3.5765  0.4077  5.2015  1.3305  2.8586  0.5878  22.604  2.9474 16.616  1.8064 0.000000       0.000000  
1 1 1 -1  0  8  o 260.284 2.3710 668.802 8.1047  636.321 13.085  721.665 21.295  252.157 2.5951 268.410 3.9688 -0.000000      0.000000  
1 1 1 -1  0  9  o 380.825 2.8466 1448.00 14.573  1475.49 35.879  1429.20 24.540  383.770 4.6760 377.879 3.2476 0.000000       0.000000  
1 1 1 -1  0  10 f 83.670  2.8951 70.315  2.9059  71.432  8.5873  69.744  4.3922  83.973  5.1533 83.368  2.6400 0.000000       0.000000  
1 1 1 -1  0  11 o 77.947  2.5578 59.973  2.3718  64.997  7.2510  57.531  3.5247  80.169  4.5530 75.725  2.3322 0.000000       0.000000  
1 1 1 -1  0  12 o 310.803 37.264 1300.73 139.849 1240.16 320.779 1347.55 247.945 286.562 64.212 335.045 37.833 0.000000       0.000000  
1 1 1 -1  0  13 o 19.534  2.9113 4.5586  0.5618  3.6256  1.6303  5.0492  0.8571  16.860  5.4832 22.208  1.9586 0.000000       0.000000  
1 1 1 -1  0  14 f 146.405 2.8958 215.613 5.8870  215.180 13.136  215.965 10.668  146.185 4.5025 146.626 3.6427 0.000000       0.000000  
1 1 1 -1  0  15 o 91.430  3.0961 84.375  3.7591  85.837  9.3759  83.396  6.2748  91.886  5.1356 90.973  3.4596 0.000000       0.000000  
1 1 1 -1  0  16 o 48.211  2.2400 23.542  1.4265  23.940  3.5628  23.275  2.3789  48.412  3.7232 48.010  2.4917 0.000000       0.000000  
1 1 1 -1  0  17 f 28.384  2.2123 8.1167  0.7954  7.3666  1.2517  9.4242  2.1819  26.810  2.3697 29.959  3.7365 -0.000000      0.000000  
1 1 1 -1  0  18 o 14.189  2.4162 2.7053  0.4396  4.1677  0.8190  1.0112  0.9488  20.083  2.0789 8.2944  4.3625 -0.000000      0.000000  
1 1 1 -1  0  19 f 168.851 4.1269 288.039 9.2082  299.725 23.470  280.495 15.153  171.101 6.8828 166.601 4.5554 0.000000       0.000000  
1 1 1 -1  0  20 o 59.977  2.9448 36.447  3.5143  36.447  3.5143  36.447  3.5143  59.977  2.9448 59.977  2.9448 0.000000       0.000000  
1 1 1 -1  0  21 o 7.3890  2.0493 0.6596  0.2616  0.6596  0.2616  0.6596  0.2616  7.3890  2.0493 7.3890  2.0493 -0.000000      0.000000  
1 1 1 -1  0  22 o 48.521  3.6341 24.468  3.4873  24.468  3.4873  24.468  3.4873  48.521  3.6341 48.521  3.6341 -0.000000      0.000000  
1 1 1 -1  0  23 o 93.031  7.5515 102.198 13.870  102.198 13.870  102.198 13.870  93.031  7.5515 93.031  7.5515 -0.000000      0.000000  
1 1 1 -1  0  24 f 29.712  2.7398 9.3349  1.6021  9.3349  1.6021  9.3349  1.6021  29.712  2.7398 29.712  2.7398 0.000000       0.000000  
1 1 1 -1  0  25 o 5.0365  3.0182 0.3249  0.5313  0.3249  0.5313  0.3249  0.5313  5.0365  3.0182 5.0365  3.0182 0.000000       0.000000  
1 1 1 -1  0  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  1  1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  1  2  f 152.637 2.5853 224.179 4.5864  259.750 14.916  208.386 6.6227  160.963 4.6335 144.311 2.2946 16.65239       5.170502  
1 1 1 -1  1  3  o 44.807  1.4590 20.114  0.9108  19.835  2.0137  20.345  1.6629  44.520  2.2616 45.094  1.8438 -0.5742836     2.917949  
1 1 1 -1  1  4  o 126.677 1.5707 160.417 2.8080  154.950 5.3647  166.422 5.8918  124.419 2.1559 128.935 2.2848 -4.515984      3.141359  
1 1 1 -1  1  5  o 19.847  1.3609 3.9365  0.3812  3.7624  0.7276  4.1282  0.8007  19.387  1.8765 20.306  1.9716 -0.9194546     2.721858  
1 1 1 -1  1  6  o 42.181  1.6069 17.827  0.8988  17.783  2.2627  17.856  1.4910  42.124  2.6857 42.237  1.7651 -0.1126709     3.213828  
1 1 1 -1  1  7  o 87.543  1.3062 76.697  1.6170  77.030  3.2161  76.360  3.2521  87.735  1.8328 87.352  1.8615 0.3829193      2.612356  
1 1 1 -1  1  8  o 153.688 1.5102 236.149 3.2768  241.953 6.8315  230.799 6.2973  155.499 2.1966 151.878 2.0731 3.621155       3.020462  
1 1 1 -1  1  9  o 173.432 1.6337 300.945 4.0064  308.599 8.1135  293.478 7.9147  175.611 2.3101 171.254 2.3108 4.356400       3.267459  
1 1 1 -1  1  10 o 179.035 1.8560 320.824 4.6991  319.185 9.3300  322.487 9.4674  178.576 2.6124 179.495 2.6372 -0.9197845     3.712061  
1 1 1 -1  1  11 o 206.610 1.8220 427.279 5.3218  430.872 10.845  423.817 10.449  207.460 2.6138 205.761 2.5392 1.699066       3.644092  
1 1 1 -1  1  12 o 230.716 1.9079 533.258 6.1139  533.550 11.025  532.893 13.726  230.830 2.3880 230.601 2.9761 0.2288818      3.815705  
1 1 1 -1  1  13 o 112.284 1.6269 126.330 2.5803  127.606 5.0372  124.989 5.2901  112.871 2.2314 111.696 2.3681 1.174934       3.253762  
1 1 1 -1  1  14 o 158.513 2.2653 252.261 5.0636  251.290 9.6916  253.324 10.604  158.222 3.0626 158.804 3.3386 -0.5824585     4.530605  
1 1 1 -1  1  15 o 112.594 1.9896 125.523 2.8358  134.149 7.9266  120.719 4.4154  115.441 3.4332 109.747 2.0116 5.693764       3.979122  
1 1 1 -1  1  16 o 55.773  1.6691 31.196  1.3140  31.432  2.7316  30.977  2.5321  55.970  2.4402 55.576  2.2780 0.3943176      3.338269  
1 1 1 -1  1  17 f 34.145  1.3777 11.674  0.6637  12.936  1.3763  10.498  1.2820  35.927  1.9154 32.362  1.9807 3.564949       2.755318  
1 1 1 -1  1  18 o 73.179  1.6570 53.545  1.7008  56.652  3.7334  50.945  3.1240  75.104  2.4855 71.255  2.1921 3.848862       3.314096  
1 1 1 -1  1  19 o 33.810  1.0710 11.443  0.5100  11.628  1.0814  11.278  0.9652  34.064  1.5872 33.555  1.4382 0.5096817      2.141913  
1 1 1 -1  1  20 o 45.717  1.5791 20.922  1.0051  22.258  2.2794  19.869  1.7978  46.986  2.4257 44.447  2.0223 2.538219       3.158113  
1 1 1 -1  1  21 o 59.762  2.1251 36.482  1.7699  36.002  3.9039  36.881  3.2379  59.282  3.2927 60.242  2.6875 -0.9594536     4.250199  
1 1 1 -1  1  22 o 56.022  2.8905 33.699  2.1080  35.628  3.5122  30.804  5.2725  58.778  2.9876 53.265  4.9493 5.512920       5.781100  
1 1 1 -1  1  23 o 35.850  1.7099 13.144  0.8041  13.978  2.0996  12.627  1.3033  36.516  2.8748 35.184  1.8521 1.332947       3.419805  
1 1 1 -1  1  24 o 9.1695  1.7554 0.9196  0.2337  1.0220  0.4221  0.7926  0.5234  9.7187  2.2195 8.6202  2.7202 1.098535       3.510830  
1 1 1 -1  1  25 o 11.813  2.4613 1.6909  0.4369  1.5936  0.8187  1.8023  0.9370  11.514  3.3528 12.112  3.6043 -0.5975533     4.922589  
1 1 1 -1  1  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  2  1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  2  2  o 244.273 1.6985 596.919 5.8651  609.249 11.989  585.109 11.482  246.740 2.4294 241.807 2.3743 4.933853       3.396967  
1 1 1 -1  2  3  o 65.956  0.9906 43.014  0.8372  45.488  2.2874  41.585  1.3205  67.430  1.6961 64.482  1.0240 2.948288       1.981253  
1 1 1 -1  2  4  o 23.948  1.5900 5.7333  0.5378  6.1243  1.1183  5.3711  1.0360  24.733  2.2607 23.163  2.2364 1.570509       3.179998  
1 1 1 -1  2  5  o 61.710  1.4401 37.897  1.1211  38.975  3.1155  37.291  1.7514  62.372  2.4975 61.048  1.4344 1.324482       2.880126  
1 1 1 -1  2  6  o 53.321  1.9229 27.351  1.2978  32.859  3.7553  24.443  1.9831  57.231  3.2808 49.410  2.0068 7.820889       3.845860  
1 1 1 -1  2  7  o 131.189 1.4561 172.222 2.6972  171.251 5.2142  173.262 5.5875  130.810 1.9930 131.568 2.1234 -0.7587585     2.912226  
1 1 1 -1  2  8  o 177.841 1.6070 316.491 4.0412  308.741 8.0382  324.328 8.1270  175.650 2.2881 180.031 2.2571 -4.381042      3.214052  
1 1 1 -1  2  9  o 263.557 1.5845 695.089 5.9049  692.922 11.917  697.217 11.705  263.148 2.2643 263.966 2.2171 -0.8179321     3.168986  
1 1 1 -1  2  10 o 34.436  1.8765 11.250  0.8701  16.252  2.2852  8.1749  1.4052  40.292  2.8358 28.580  2.4583 11.71232       3.752953  
1 1 1 -1  2  11 o 128.790 1.6008 166.042 2.8776  166.410 5.2670  165.599 6.3431  128.957 2.0421 128.622 2.4658 0.3342133      3.201636  
1 1 1 -1  2  12 o 91.642  1.8142 84.206  2.3362  85.524  4.4105  82.721  4.9676  92.416  2.3862 90.869  2.7334 1.546387       3.628402  
1 1 1 -1  2  13 o 67.640  2.3148 45.834  2.1979  44.776  4.0785  47.070  4.7668  66.811  3.0523 68.469  3.4810 -1.658524      4.629669  
1 1 1 -1  2  14 o 33.057  1.2941 10.809  0.5955  12.288  1.3717  9.6749  1.0523  35.027  1.9581 31.087  1.6926 3.940361       2.588261  
1 1 1 -1  2  15 o 145.957 1.8504 213.866 3.8185  212.833 7.7305  214.873 7.5456  145.600 2.6547 146.313 2.5786 -0.7125092     3.700877  
1 1 1 -1  2  16 o 53.856  1.3236 29.062  1.0080  29.157  2.0017  28.967  2.0305  53.945  1.8553 53.767  1.8883 0.1777687      2.647202  
1 1 1 -1  2  17 o 22.316  1.2773 4.8500  0.3923  6.7012  0.9429  3.5307  0.6719  25.860  1.8230 18.772  1.7897 7.088778       2.554682  
1 1 1 -1  2  18 o 131.031 2.2329 172.901 4.1361  172.346 8.1291  173.476 8.4202  130.831 3.1067 131.230 3.2082 -0.3983307     4.465899  
1 1 1 -1  2  19 o 36.853  1.2401 13.626  0.6435  13.414  1.3525  13.818  1.2276  36.574  1.8490 37.131  1.6530 -0.5576019     2.480220  
1 1 1 -1  2  20 o 35.014  1.3030 12.446  0.6205  11.496  1.4374  13.168  1.0917  33.798  2.1264 36.229  1.5066 -2.430996      2.606060  
1 1 1 -1  2  21 o 22.339  1.2952 5.0266  0.4081  5.5879  0.8413  4.4978  0.7926  23.553  1.7859 21.124  1.8762 2.429871       2.590331  
1 1 1 -1  2  22 o 62.658  2.4481 40.393  1.9975  43.270  5.2911  38.648  3.2090  63.881  4.1414 61.434  2.6117 2.446491       4.896172  
1 1 1 -1  2  23 o 47.532  2.4783 24.240  1.6076  24.176  3.7656  24.287  2.8051  46.982  4.0075 48.083  2.9169 -1.101665      4.956649  
1 1 1 -1  2  24 o 36.475  3.3369 15.942  1.7014  15.996  3.1630  15.879  3.6820  37.099  4.2630 35.852  5.1349 1.246307       6.673871  
1 1 1 -1  2  25 o 6.5933  1.8357 0.3215  0.2525  0.4657  0.5293  0.1899  0.4829  7.1515  2.7032 6.0351  2.4842 1.116455       3.671334  
1 1 1 -1  2  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  3  1  o 225.898 1.5597 510.589 4.9827  512.456 9.9964  508.733 9.9347  226.310 2.2086 225.487 2.2029 0.8233337      3.119414  
1 1 1 -1  3  2  f 38.837  1.1154 15.037  0.6101  16.104  1.3096  14.105  1.1423  40.123  1.6320 37.551  1.5210 2.572315       2.230899  
1 1 1 -1  3  3  o 187.889 1.6705 353.437 4.4308  350.641 9.1503  356.062 8.5907  187.162 2.4445 188.615 2.2773 -1.453751      3.340914  
1 1 1 -1  3  4  o 160.580 3.6078 0.0000  0.0000  ?       ?       258.658 11.587  ?       ?      160.580 3.6078 ?              ?         
1 1 1 -1  3  5  o 172.395 2.0092 288.836 3.7027  319.883 13.241  276.783 5.1402  178.482 3.7093 166.308 1.5454 12.17404       4.018330  
1 1 1 -1  3  6  o 122.415 1.9917 152.102 3.1410  142.497 8.1675  158.104 5.1037  119.167 3.4269 125.663 2.0307 -6.496384      3.983432  
1 1 1 -1  3  7  o 174.013 1.7992 304.046 4.3519  294.883 9.6451  311.580 7.9297  171.594 2.8105 176.432 2.2472 -4.838547      3.598440  
1 1 1 -1  3  8  o 33.117  1.4863 10.853  0.6814  11.992  1.5920  10.000  1.1913  34.618  2.2994 31.616  1.8841 3.002232       2.972663  
1 1 1 -1  3  9  o 58.403  1.6983 33.929  1.3565  32.791  2.3364  35.504  3.2344  57.248  2.0406 59.557  2.7154 -2.309093      3.396698  
1 1 1 -1  3  10 o 282.628 1.9897 799.629 7.9525  803.977 15.963  795.313 15.848  283.393 2.8164 281.863 2.8112 1.530396       3.979314  
1 1 1 -1  3  11 f 62.521  1.9521 39.338  1.6996  41.301  3.1443  37.029  3.6992  64.235  2.4475 60.806  3.0418 3.428890       3.904179  
1 1 1 -1  3  12 o 276.073 1.9398 763.553 7.5735  771.344 15.206  755.823 15.088  277.477 2.7401 274.669 2.7466 2.807159       3.879673  
1 1 1 -1  3  13 o 103.647 1.9616 108.640 2.8341  119.504 5.3776  96.534  5.9922  109.203 2.4622 98.092  3.0544 11.11047       3.923200  
1 1 1 -1  3  14 o 193.346 1.7259 374.772 4.7064  375.873 9.0383  373.577 9.8196  193.663 2.3335 193.030 2.5435 0.6320648      3.451794  
1 1 1 -1  3  15 o 119.389 1.7726 142.975 2.9916  148.042 6.1144  138.120 5.8577  121.458 2.5171 117.320 2.4964 4.137596       3.545120  
1 1 1 -1  3  16 o 102.310 2.0194 105.018 2.9182  100.299 5.6201  110.114 6.0700  99.930  2.8120 104.691 2.8990 -4.760872      4.038793  
1 1 1 -1  3  17 o 95.228  2.3557 91.274  3.1699  90.082  6.1705  92.533  6.5185  94.602  3.2613 95.853  3.4002 -1.251152      4.711428  
1 1 1 -1  3  18 o 148.549 2.0912 221.926 4.3885  227.199 9.0731  216.985 8.4997  150.237 3.0196 146.861 2.8938 3.376648       4.182331  
1 1 1 -1  3  19 o 31.388  1.2077 9.8546  0.5224  10.045  1.2096  9.7103  0.9195  31.644  1.9113 31.133  1.4767 0.5115490      2.415313  
1 1 1 -1  3  20 f 42.238  1.2673 17.817  0.7290  18.584  1.7546  17.272  1.2471  42.982  2.0411 41.493  1.5028 1.489197       2.534660  
1 1 1 -1  3  21 o 21.784  1.3049 4.7667  0.4007  5.3109  0.8509  4.2823  0.7575  22.954  1.8534 20.613  1.8374 2.341032       2.609808  
1 1 1 -1  3  22 o 48.362  1.7928 24.156  1.1988  21.756  2.6193  26.180  2.2105  45.985  2.8480 50.740  2.1783 -4.755520      3.585519  
1 1 1 -1  3  23 o 14.605  2.2982 2.0992  0.4013  3.3487  1.2940  1.5375  0.5817  17.247  3.8499 11.963  2.5111 5.284138       4.596490  
1 1 1 -1  3  24 o 28.052  2.0824 8.2809  0.7069  9.1713  2.1090  7.8319  1.0633  28.578  3.6898 27.526  1.9315 1.052658       4.164833  
1 1 1 -1  3  25 o 6.9288  1.7528 0.4571  0.2102  0.6621  0.5186  0.3173  0.3534  7.8845  2.7136 5.9732  2.2193 1.911344       3.505589  
1 1 1 -1  3  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  4  1  o 29.920  1.6249 9.2116  0.6562  5.9327  1.2905  12.603  1.3349  24.346  2.6503 35.493  1.8805 -11.14715      3.249720  
1 1 1 -1  4  2  o 320.692 2.1875 1032.92 9.7247  1057.12 17.584  1002.97 21.758  324.961 2.7055 316.424 3.4380 8.537109       4.374933  
1 1 1 -1  4  3  o 187.330 1.8169 351.564 4.8077  359.684 9.4387  343.134 9.7990  189.543 2.4899 185.117 2.6467 4.426041       3.633792  
1 1 1 -1  4  4  o 42.959  1.4519 18.430  0.8488  18.758  2.0317  18.195  1.4580  43.279  2.3472 42.639  1.7097 0.6403275      2.903845  
1 1 1 -1  4  5  o 47.858  1.4245 21.449  0.8418  28.201  2.5959  18.209  1.2457  53.056  2.4464 42.659  1.4601 10.39777       2.848985  
1 1 1 -1  4  6  o 105.459 2.0993 108.300 2.6436  121.308 8.1951  102.106 3.9025  109.924 3.7276 100.994 1.9320 8.929573       4.198558  
1 1 1 -1  4  7  o 132.370 2.1307 173.921 3.3681  180.245 10.196  170.801 5.0296  134.090 3.8019 130.650 1.9248 3.440277       4.261394  
1 1 1 -1  4  8  o 254.560 2.1452 648.460 6.9222  649.886 18.929  647.638 10.913  254.707 3.7159 254.414 2.1447 0.2933044      4.290442  
1 1 1 -1  4  9  o 60.505  1.7671 36.323  1.4675  38.871  3.4880  34.473  2.5334  62.314  2.7987 58.696  2.1581 3.618740       3.534152  
1 1 1 -1  4  10 o 242.973 1.8890 589.165 6.4586  621.550 13.911  561.097 12.056  249.176 2.7913 236.770 2.5460 12.40642       3.778015  
1 1 1 -1  4  11 o 79.020  2.2245 62.442  2.4787  60.366  4.7060  64.753  5.2373  77.639  3.0307 80.401  3.2570 -2.762474      4.448966  
1 1 1 -1  4  12 o 96.973  1.4764 94.217  1.9969  93.314  4.4033  94.966  3.6541  96.538  2.2806 97.408  1.8757 -0.8705063     2.952828  
1 1 1 -1  4  13 o 73.162  2.0723 53.671  2.1333  53.258  4.0230  54.137  4.5418  72.876  2.7602 73.449  3.0918 -0.5726776     4.144615  
1 1 1 -1  4  14 o 91.728  1.7466 83.579  2.1442  80.407  3.5586  88.387  5.3945  89.599  1.9859 93.857  2.8738 -4.258736      3.493184  
1 1 1 -1  4  15 o 94.404  2.2337 89.456  2.9707  86.568  5.6025  92.715  6.3237  92.808  3.0183 96.000  3.2936 -3.192390      4.467463  
1 1 1 -1  4  16 o 98.790  2.1625 98.375  2.9720  95.357  6.5636  100.872 5.4312  97.347  3.3712 100.233 2.7093 -2.885826      4.325002  
1 1 1 -1  4  17 o 113.086 2.5462 127.787 3.9539  121.082 6.8323  136.998 9.3855  109.709 3.1138 116.462 4.0294 -6.753731      5.092340  
1 1 1 -1  4  18 o 53.989  1.5784 29.258  1.2046  29.044  2.4468  29.466  2.3725  53.791  2.2744 54.187  2.1892 -0.3963623     3.156818  
1 1 1 -1  4  19 o 40.678  1.2671 16.565  0.7102  16.822  1.6432  16.369  1.2509  40.941  2.0068 40.416  1.5476 0.5256767      2.534174  
1 1 1 -1  4  20 o 21.225  1.2834 4.5525  0.3820  4.0358  0.7831  5.0446  0.7459  20.034  1.9543 22.415  1.6639 -2.381290      2.566712  
1 1 1 -1  4  21 o 34.442  1.4790 12.098  0.7028  12.973  1.2811  11.035  1.5566  35.882  1.7852 33.001  2.3585 2.881500       2.957948  
1 1 1 -1  4  22 o 8.1547  1.8099 0.6606  0.2351  0.4281  0.5964  0.8119  0.3882  7.5460  2.8643 8.7635  2.2132 -1.217563      3.619724  
1 1 1 -1  4  23 o 44.419  8.0169 37.195  5.1125  35.598  11.392  38.496  9.2750  39.647  12.710 49.190  9.7749 -9.543049      16.03373  
1 1 1 -1  4  24 o 24.633  1.8089 6.2852  0.6037  7.3858  1.5143  5.5555  1.0039  26.191  2.8908 23.075  2.1753 3.116852       3.617787  
1 1 1 -1  4  25 o 13.503  1.7865 2.0448  0.3283  2.1807  0.6821  1.9186  0.6331  13.935  2.5417 13.071  2.5113 0.8634081      3.573096  
1 1 1 -1  4  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  5  1  o 276.938 1.8782 767.504 7.3532  783.597 15.012  752.053 14.413  279.780 2.6828 274.096 2.6292 5.683441       3.756365  
1 1 1 -1  5  2  o 29.805  1.4628 8.7290  0.5904  9.8505  1.4736  7.9792  0.9851  31.371  2.3487 28.240  1.7442 3.130619       2.925515  
1 1 1 -1  5  3  o 119.250 1.4378 142.749 2.4125  133.923 4.9921  151.003 4.6688  115.665 2.1580 122.834 1.9005 -7.168854      2.875536  
1 1 1 -1  5  4  o 89.002  1.3512 79.383  1.6916  77.820  3.5732  80.788  3.2124  88.163  2.0265 89.841  1.7878 -1.677399      2.702409  
1 1 1 -1  5  5  o 124.137 1.4836 154.345 2.5939  153.542 5.4638  155.071 4.9384  123.821 2.2063 124.454 1.9840 -0.6323471     2.967193  
1 1 1 -1  5  6  o 42.561  1.7769 17.548  1.0004  21.072  2.6709  15.437  1.5994  45.853  2.9125 39.269  2.0365 6.584034       3.553851  
1 1 1 -1  5  7  o 134.267 1.9242 179.060 3.2662  185.732 9.0702  175.305 5.1043  136.168 3.3305 132.365 1.9281 3.802933       3.848373  
1 1 1 -1  5  8  o 70.039  3.0620 45.990  1.9824  55.631  8.6370  43.118  2.5730  74.430  5.8021 65.648  1.9596 8.782043       6.124088  
1 1 1 -1  5  9  o 184.833 2.2369 342.409 5.1460  340.983 14.461  343.196 7.9888  184.468 3.9196 185.198 2.1568 -0.7299652     4.473861  
1 1 1 -1  5  10 o 109.732 2.4611 119.919 3.5369  123.723 9.2198  117.552 5.7381  111.096 4.1495 108.368 2.6475 2.728226       4.922146  
1 1 1 -1  5  11 o 92.321  2.0380 84.869  2.6032  89.267  6.0137  81.512  4.5902  94.404  3.1851 90.237  2.5434 4.166862       4.075963  
1 1 1 -1  5  12 o 152.701 1.7621 233.289 3.8001  225.673 7.3162  241.520 7.9069  150.115 2.4369 155.286 2.5459 -5.171021      3.524202  
1 1 1 -1  5  13 o 83.970  1.9821 70.264  2.0848  72.375  5.8612  69.098  3.2357  84.877  3.4528 83.064  1.9477 1.812614       3.964229  
1 1 1 -1  5  14 o 141.506 2.0536 200.028 3.9899  207.515 9.3862  194.492 6.9400  143.733 3.2652 139.279 2.4914 4.453735       4.107105  
1 1 1 -1  5  15 o 81.193  2.2415 66.486  2.5357  68.383  4.6598  64.222  5.5626  82.513  2.8236 79.873  3.4821 2.640053       4.483089  
1 1 1 -1  5  16 o 65.537  1.6791 43.148  1.5479  44.231  2.9473  41.950  3.2598  66.418  2.2188 64.657  2.5209 1.760818       3.358233  
1 1 1 -1  5  17 f 97.504  1.9795 95.566  2.7228  94.627  5.6578  96.438  5.2486  97.022  2.9157 97.986  2.6782 -0.9637680     3.959085  
1 1 1 -1  5  18 o 29.444  1.4220 8.5632  0.5833  6.7170  1.0384  10.929  1.3307  25.878  2.0064 33.009  2.0157 -7.130728      2.844040  
1 1 1 -1  5  19 o 10.158  1.6881 1.0837  0.2348  1.1574  0.4129  0.9865  0.5442  10.563  2.0267 9.7520  2.7001 0.8112125      3.376103  
1 1 1 -1  5  20 o 81.925  2.0020 67.966  2.3156  69.194  4.5138  66.671  4.7549  82.721  2.7283 81.130  2.9304 1.591118       4.003910  
1 1 1 -1  5  21 o 24.299  1.5809 5.8917  0.5045  6.3771  1.3257  5.5934  0.8145  25.036  2.6476 23.563  1.7283 1.472670       3.161749  
1 1 1 -1  5  22 o 24.552  1.7716 6.2157  0.5845  5.9266  1.4044  6.4218  1.0011  23.954  2.9315 25.151  1.9901 -1.197557      3.543238  
1 1 1 -1  5  23 o 17.560  1.9488 3.5386  0.4244  2.0004  0.9338  4.8200  0.7779  13.388  3.4624 21.732  1.7897 -8.343852      3.897551  
1 1 1 -1  5  24 o 15.977  1.5956 2.5227  0.3036  3.1776  0.9691  2.2240  0.4422  17.197  2.8178 14.758  1.4980 2.438195       3.191286  
1 1 1 -1  5  25 o 24.477  1.9283 6.7129  0.6475  6.3852  1.4634  6.9729  1.1612  23.561  3.1055 25.392  2.2865 -1.831629      3.856508  
1 1 1 -1  5  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  6  1  o 120.996 1.3598 145.408 2.2934  157.607 5.2035  135.794 4.1008  125.493 2.0732 116.498 1.7600 8.994980       2.719552  
1 1 1 -1  6  2  o 111.227 1.3083 123.898 2.0520  121.545 4.2635  126.082 3.9561  110.204 1.9343 112.250 1.7622 -2.045563      2.616664  
1 1 1 -1  6  3  o 122.073 1.4967 149.641 2.5127  145.869 5.7667  152.553 4.4530  120.686 2.3891 123.460 1.8034 -2.774094      2.993395  
1 1 1 -1  6  4  o 96.265  1.5648 92.492  2.0556  94.846  4.8981  90.790  3.5421  97.296  2.5171 95.234  1.8597 2.061501       3.129575  
1 1 1 -1  6  5  o 149.374 1.4361 223.057 2.9627  226.122 6.8049  220.693 5.2472  150.259 2.2644 148.489 1.7669 1.770554       2.872151  
1 1 1 -1  6  6  o 91.034  1.8442 82.993  2.3741  83.938  4.7867  82.063  4.7102  91.548  2.6143 90.520  2.6017 1.027802       3.688322  
1 1 1 -1  6  7  o 73.052  1.3854 53.958  1.3269  50.862  3.3504  55.988  2.1971  71.291  2.3498 74.814  1.4684 -3.523186      2.770865  
1 1 1 -1  6  8  o 212.225 1.5686 451.394 4.6252  443.920 10.317  457.468 8.3839  210.615 2.4492 213.834 1.9604 -3.218399      3.137109  
1 1 1 -1  6  9  o 197.945 2.3592 393.167 5.9565  389.511 16.059  395.322 9.4686  197.139 4.0729 198.751 2.3820 -1.611725      4.718364  
1 1 1 -1  6  10 o 166.731 2.4133 279.365 5.0806  275.217 13.902  281.754 8.0067  165.678 4.1955 167.784 2.3860 -2.105606      4.826529  
1 1 1 -1  6  11 o 33.569  2.1014 10.906  0.9575  9.0451  1.5787  13.775  2.4335  30.057  2.6261 37.080  3.2814 -7.022894      4.202842  
1 1 1 -1  6  12 o 123.850 1.6464 153.234 2.8572  158.136 6.2615  149.120 5.2552  125.655 2.4915 122.044 2.1530 3.610489       3.292887  
1 1 1 -1  6  13 o 76.587  2.9979 58.008  2.9141  63.210  8.1549  55.116  4.5344  79.076  5.1564 74.099  3.0597 4.977379       5.995825  
1 1 1 -1  6  14 o 45.579  1.3592 20.659  0.8684  22.821  1.9292  18.890  1.5792  47.727  2.0210 43.430  1.8181 4.296959       2.718501  
1 1 1 -1  6  15 o 78.986  1.8058 62.066  1.9182  59.691  3.2067  65.602  4.7740  77.170  2.0777 80.803  2.9541 -3.633530      3.611576  
1 1 1 -1  6  16 o 88.277  2.3743 78.380  2.9622  77.614  5.7839  79.184  6.0717  87.845  3.2921 88.709  3.4223 -0.8632584     4.748665  
1 1 1 -1  6  17 o 37.873  1.2010 14.432  0.6362  13.578  1.3606  15.181  1.1948  36.810  1.8482 38.935  1.5343 -2.124844      2.402041  
1 1 1 -1  6  18 o 50.646  1.6486 25.770  1.1780  25.386  2.4404  26.129  2.2771  50.271  2.4272 51.020  2.2315 -0.7483597     3.297164  
1 1 1 -1  6  19 o 22.183  1.4980 4.8630  0.4613  5.7258  1.0795  4.2190  0.8057  23.866  2.2616 20.499  1.9651 3.366447       2.996051  
1 1 1 -1  6  20 o 64.764  2.0720 42.443  1.8902  44.166  4.0286  40.921  3.5611  65.961  3.0538 63.566  2.8011 2.394108       4.143917  
1 1 1 -1  6  21 f 39.945  2.0552 16.745  0.9672  15.000  2.8275  17.653  1.4701  38.044  3.7161 41.846  1.7566 -3.801239      4.110346  
1 1 1 -1  6  22 o 36.705  1.8757 13.805  0.9124  14.164  2.3112  13.571  1.5075  36.892  3.1324 36.518  2.0641 0.3741112      3.751340  
1 1 1 -1  6  23 o 12.382  1.7530 1.6772  0.2981  1.0882  0.6185  2.2250  0.5753  10.032  2.9120 14.733  1.9523 -4.701571      3.505936  
1 1 1 -1  6  24 o 19.392  1.5873 4.3392  0.3579  2.6116  0.8546  5.5842  0.6159  15.349  2.8898 23.435  1.3141 -8.085364      3.174595  
1 1 1 -1  6  25 o 11.610  1.8133 1.5431  0.2791  1.3610  0.7115  1.6606  0.4592  10.670  3.1314 12.551  1.8294 -1.880888      3.626665  
1 1 1 -1  6  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  7  1  o 169.277 1.4778 287.268 3.2691  284.899 8.4490  288.764 5.3322  168.670 2.5046 169.883 1.5694 -1.213181      2.955653  
1 1 1 -1  7  2  o 89.536  1.2636 80.132  1.5673  81.092  3.5645  79.378  2.7972  90.006  1.9802 89.066  1.5703 0.9396973      2.527257  
1 1 1 -1  7  3  o 53.156  1.2204 28.393  0.8883  27.505  2.0587  29.066  1.5625  52.415  1.9639 53.896  1.4495 -1.481087      2.440849  
1 1 1 -1  7  4  o 95.955  1.4976 92.818  1.9920  86.543  4.3900  98.030  3.6467  92.950  2.3615 98.960  1.8425 -6.009613      2.995241  
1 1 1 -1  7  5  o 112.961 1.6596 127.839 2.6445  126.846 5.5002  128.758 5.0935  112.531 2.4438 113.391 2.2460 -0.8599167     3.319160  
1 1 1 -1  7  6  o 101.686 1.6536 102.709 2.2820  108.314 5.5594  98.805  3.8710  104.006 2.6726 99.366  1.9478 4.639832       3.307102  
1 1 1 -1  7  7  o 179.635 1.7845 321.256 4.4410  337.352 10.213  308.871 7.8581  183.579 2.7816 175.690 2.2364 7.888763       3.569081  
1 1 1 -1  7  8  o 190.930 1.5886 364.903 4.2338  363.388 9.3257  366.163 7.7541  190.555 2.4470 191.304 2.0267 -0.7490387     3.177273  
1 1 1 -1  7  9  o 88.651  2.0217 78.112  2.4680  82.901  5.7983  74.563  4.2969  90.987  3.1863 86.314  2.4891 4.673859       4.043331  
1 1 1 -1  7  10 o 147.732 2.8251 216.665 5.1082  225.822 14.940  211.907 7.7623  149.976 4.9807 145.488 2.6677 4.488708       5.650105  
1 1 1 -1  7  11 o 63.604  2.9452 39.364  2.3106  44.800  6.8591  36.603  3.4844  66.758  5.1373 60.450  2.8821 6.308014       5.890491  
1 1 1 -1  7  12 o 71.128  2.9315 49.595  2.7254  56.317  7.3357  45.622  4.3366  74.805  4.9032 67.451  3.2146 7.354256       5.863045  
1 1 1 -1  7  13 o 38.208  1.7384 14.811  0.8771  13.803  2.1747  15.492  1.4699  37.085  2.9320 39.331  1.8686 -2.246342      3.476788  
1 1 1 -1  7  14 o 175.382 1.8119 308.622 4.4137  308.304 9.9068  308.877 7.9602  175.238 2.8267 175.525 2.2675 -0.2865753     3.623788  
1 1 1 -1  7  15 o 113.525 1.9570 127.757 2.8968  122.374 4.6452  136.675 7.6966  110.490 2.1021 116.561 3.3015 -6.071587      3.913920  
1 1 1 -1  7  16 o 126.547 1.9944 161.091 3.3584  159.435 8.3696  162.200 5.6092  125.900 3.3239 127.194 2.2050 -1.294441      3.988773  
1 1 1 -1  7  17 o 143.320 2.2465 206.507 4.3977  207.618 10.383  205.691 7.6288  143.526 3.6171 143.114 2.6653 0.4121857      4.493024  
1 1 1 -1  7  18 o 69.370  1.7459 48.361  1.7124  47.141  3.4240  49.580  3.4256  68.492  2.4995 70.249  2.4382 -1.757797      3.491782  
1 1 1 -1  7  19 o 58.746  1.6202 34.457  1.2700  36.024  3.2028  33.428  2.1045  59.781  2.6788 57.710  1.8234 2.070950       3.240478  
1 1 1 -1  7  20 o 49.930  1.6115 25.202  1.1281  24.609  2.4195  25.721  2.1137  49.342  2.4517 50.518  2.0921 -1.175510      3.222971  
1 1 1 -1  7  21 o 41.835  1.6859 17.784  0.9962  16.502  1.9600  19.109  2.0258  40.288  2.4325 43.382  2.3349 -3.093719      3.371757  
1 1 1 -1  7  22 o 12.462  1.4692 1.6480  0.2439  1.0251  0.4716  2.3154  0.5053  9.8035  2.4172 15.121  1.6708 -5.317013      2.938401  
1 1 1 -1  7  23 o 36.458  2.2613 14.103  1.0644  14.594  2.8178  13.805  1.7105  36.424  3.8680 36.492  2.3437 -0.6754684E-01 4.522662  
1 1 1 -1  7  24 o 19.517  1.9039 4.3355  0.4547  3.1828  1.0885  5.1626  0.7811  16.662  3.3841 22.373  1.7456 -5.711187      3.807771  
1 1 1 -1  7  25 o 26.127  2.2590 7.9816  0.8172  8.4384  1.8655  7.6255  1.4542  26.341  3.5410 25.912  2.8061 0.4297028      4.518039  
1 1 1 -1  7  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  8  1  o 66.574  0.9495 43.565  0.7808  46.978  2.2771  41.785  1.1882  68.514  1.6618 64.633  0.9192 3.880745       1.899040  
1 1 1 -1  8  2  o 96.530  1.2211 93.214  1.6610  94.266  3.5046  92.266  3.1574  97.044  1.8057 96.017  1.6442 1.027000       2.442118  
1 1 1 -1  8  3  o 81.623  1.0980 66.734  1.2397  66.163  2.8140  67.183  2.2158  81.304  1.7305 81.943  1.3520 -0.6388855     2.196088  
1 1 1 -1  8  4  o 48.982  1.3963 24.048  0.9613  23.572  2.0399  24.472  1.8180  48.519  2.1021 49.444  1.8384 -0.9249344     2.792637  
1 1 1 -1  8  5  o 87.930  1.3298 77.608  1.6415  73.916  3.4671  80.928  3.1174  85.933  2.0173 89.928  1.7333 -3.995186      2.659657  
1 1 1 -1  8  6  o 117.918 1.5832 138.833 2.5900  141.967 5.8816  136.367 4.6281  119.095 2.4693 116.742 1.9822 2.353043       3.166464  
1 1 1 -1  8  7  o 79.584  1.4968 62.696  1.5481  66.244  4.1246  60.564  2.4782  81.358  2.5349 77.811  1.5925 3.547157       2.993566  
1 1 1 -1  8  8  o 50.356  1.8828 25.697  1.2516  23.887  3.1030  26.920  2.0977  48.842  3.1766 51.871  2.0221 -3.028694      3.765593  
1 1 1 -1  8  9  o 129.445 1.8452 167.955 3.3350  165.065 7.3040  170.384 6.1372  128.408 2.8441 130.482 2.3517 -2.074783      3.690441  
1 1 1 -1  8  10 o 151.613 1.8551 230.085 3.9769  223.661 7.8554  236.672 8.0546  149.470 2.6278 153.756 2.6193 -4.286774      3.710221  
1 1 1 -1  8  11 o 88.088  1.9104 77.973  2.3666  82.579  4.5674  73.020  4.9114  90.806  2.5149 85.370  2.8765 5.436401       3.820890  
1 1 1 -1  8  12 o 154.981 2.7964 236.163 5.0982  256.486 15.983  226.643 7.4862  159.554 5.0086 150.408 2.4886 9.146729       5.592786  
1 1 1 -1  8  13 o 26.024  2.2821 5.8109  0.5959  9.1981  2.5391  4.7721  0.7787  30.218  4.2013 21.831  1.7835 8.387236       4.564146  
1 1 1 -1  8  14 o 19.903  1.7190 4.0507  0.4669  3.4117  1.0324  4.5784  0.8525  18.432  2.8006 21.374  1.9943 -2.942362      3.438084  
1 1 1 -1  8  15 o 44.082  1.1915 19.466  0.7426  19.163  1.4941  19.765  1.4765  43.740  1.7079 44.423  1.6618 -0.6831474     2.383003  
1 1 1 -1  8  16 o 56.658  1.6938 32.208  1.3568  31.443  2.7192  32.969  2.7080  55.984  2.4286 57.332  2.3616 -1.347725      3.387520  
1 1 1 -1  8  17 o 60.738  1.9376 37.067  1.6637  36.468  3.3623  37.653  3.2930  60.247  2.7904 61.229  2.6891 -0.9814644     3.875284  
1 1 1 -1  8  18 o 15.860  0.9811 2.5031  0.2186  2.7843  0.4798  2.2677  0.4015  16.672  1.4389 15.048  1.3340 1.624198       1.962136  
1 1 1 -1  8  19 o 13.920  1.5926 1.9220  0.3003  2.5018  0.7248  1.5119  0.5127  15.767  2.2984 12.072  2.2052 3.694551       3.185244  
1 1 1 -1  8  20 o 26.421  1.2704 7.0487  0.4648  5.0820  0.8747  9.2785  0.9917  22.460  1.9472 30.381  1.6320 -7.921425      2.540731  
1 1 1 -1  8  21 o 17.671  1.4935 3.1766  0.3676  2.4293  0.7031  3.9953  0.7703  15.466  2.2730 19.875  1.9379 -4.409807      2.986946  
1 1 1 -1  8  22 o 29.045  1.6752 8.6170  0.6848  7.5047  1.2806  9.8955  1.4719  27.040  2.3679 31.049  2.3703 -4.008995      3.350423  
1 1 1 -1  8  23 o 10.322  1.9665 1.1442  0.2774  1.1108  0.7598  1.1635  0.4369  10.206  3.2834 10.438  2.1652 -0.2323494     3.933040  
1 1 1 -1  8  24 o 25.249  1.9840 7.0772  0.6287  6.2164  1.6355  7.6147  1.0212  23.424  3.4912 27.074  1.8859 -3.650751      3.968040  
1 1 1 -1  8  25 o 9.1814  1.7638 0.8766  0.2339  1.6842  0.6284  0.3977  0.3727  12.012  2.6841 6.3509  2.2889 5.660965       3.527505  
1 1 1 -1  8  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  9  1  o 145.941 2.2864 213.219 3.6619  214.767 12.301  212.562 5.2140  146.157 4.2082 145.725 1.7890 0.4328461      4.572720  
1 1 1 -1  9  2  o 107.493 2.1075 115.183 2.6796  117.852 8.1868  113.885 3.9833  108.326 3.7788 106.661 1.8673 1.665016       4.214962  
1 1 1 -1  9  3  o 65.425  0.7475 43.037  0.6679  41.365  1.5542  44.297  1.1712  64.301  1.2085 66.548  0.8800 -2.247070      1.494949  
1 1 1 -1  9  4  o 60.931  1.0539 37.209  0.9002  36.326  1.9328  37.979  1.6850  60.250  1.6040 61.611  1.3674 -1.361465      2.107745  
1 1 1 -1  9  5  o 172.995 1.6536 298.403 3.8543  306.100 9.4675  293.118 6.5009  174.839 2.7075 171.150 1.8992 3.689148       3.307181  
1 1 1 -1  9  6  o 104.193 1.7923 108.907 2.5937  106.322 5.7774  111.013 4.7069  103.059 2.8030 105.328 2.2344 -2.269173      3.584572  
1 1 1 -1  9  7  f 176.508 1.6778 310.087 3.9967  321.303 9.8125  302.380 6.7432  179.165 2.7384 173.850 1.9394 5.315552       3.355586  
1 1 1 -1  9  8  o 258.290 2.1076 668.198 7.5598  665.565 16.964  670.314 13.637  257.797 3.2902 258.783 2.6348 -0.9858093     4.215184  
1 1 1 -1  9  9  o 88.811  2.2823 79.036  2.8317  78.471  6.2094  79.510  5.2058  88.507  3.5078 89.114  2.9209 -0.6076965     4.564691  
1 1 1 -1  9  10 o 125.511 1.8131 158.947 3.1056  149.362 7.1806  166.252 5.4725  122.130 2.9397 128.893 2.1229 -6.762733      3.626114  
1 1 1 -1  9  11 o 109.657 1.5641 120.400 2.4121  120.536 4.5498  120.247 5.1340  109.731 2.0731 109.584 2.3425 0.1473007      3.128152  
1 1 1 -1  9  12 o 114.768 1.4553 132.154 2.2990  130.069 5.2813  133.762 4.0712  113.942 2.3175 115.594 1.7610 -1.651398      2.910680  
1 1 1 -1  9  13 o 142.932 2.0316 205.020 4.1003  188.546 8.0575  222.089 8.3490  137.073 2.9391 148.790 2.8056 -11.71707      4.063238  
1 1 1 -1  9  14 f 42.038  1.9226 17.322  0.9242  18.910  3.0166  16.621  1.3324  43.339  3.4802 40.738  1.6353 2.601017       3.845271  
1 1 1 -1  9  15 o 67.321  2.3027 44.052  1.9868  51.832  5.5940  39.767  3.0810  71.687  3.9016 62.955  2.4470 8.732700       4.605497  
1 1 1 -1  9  16 o 81.797  2.2588 66.752  2.5724  72.733  5.8700  62.086  4.5791  84.992  3.4532 78.603  2.9128 6.389069       4.517659  
1 1 1 -1  9  17 o 171.333 3.8321 285.773 6.4788  328.429 25.662  271.367 8.6668  178.299 7.1964 164.367 2.6364 13.93184       7.664106  
1 1 1 -1  9  18 o 63.921  1.9460 41.222  1.6870  40.381  4.0179  41.831  2.9079  63.295  3.1740 64.548  2.2525 -1.253098      3.892026  
1 1 1 -1  9  19 o 17.238  1.8635 2.4550  0.3697  5.4675  1.3467  1.3151  0.5095  23.257  2.8953 11.219  2.3468 12.03824       3.726947  
1 1 1 -1  9  20 o 54.039  2.2218 29.864  1.5845  29.449  3.9989  30.136  2.6244  53.505  3.7369 54.573  2.4045 -1.067810      4.443623  
1 1 1 -1  9  21 o 50.486  3.4419 26.768  1.6881  28.812  6.5512  26.059  2.2740  50.337  6.5073 50.636  2.2454 -0.2991600     6.883866  
1 1 1 -1  9  22 o 47.426  2.2345 23.596  1.4179  22.995  3.4537  24.015  2.4054  46.521  3.7120 48.331  2.4885 -1.809738      4.468929  
1 1 1 -1  9  23 o 9.6492  1.8704 0.9876  0.2418  0.9342  0.7241  1.0144  0.3631  9.5135  3.2081 9.7849  1.9240 -0.2714233     3.740791  
1 1 1 -1  9  24 o 24.524  1.6309 6.3660  0.5652  6.0055  1.1001  6.7468  1.1622  23.808  2.3104 25.240  2.3023 -1.431623      3.261728  
1 1 1 -1  9  25 o 17.641  2.1386 3.7272  0.4686  3.5124  1.2095  3.8630  0.7649  16.377  3.7687 18.905  2.0229 -2.528349      4.277280  
1 1 1 -1  9  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  10 1  o 115.040 1.6607 133.431 2.5494  128.093 6.2535  137.105 4.3042  113.049 2.7658 117.032 1.8389 -3.983711      3.321329  
1 1 1 -1  10 2  o 36.484  1.8566 12.816  0.8701  15.482  2.4588  11.356  1.3467  39.290  3.1291 33.678  1.9993 5.611786       3.713283  
1 1 1 -1  10 3  o 42.510  1.3738 18.022  0.7468  18.353  2.0231  17.828  1.1837  42.808  2.3630 42.212  1.4021 0.5956078      2.747654  
1 1 1 -1  10 4  o 40.617  1.1752 16.548  0.6700  15.888  1.4207  17.137  1.2678  39.847  1.7827 41.387  1.5317 -1.540512      2.350303  
1 1 1 -1  10 5  o 97.198  1.5160 95.046  1.9553  92.050  4.8674  97.057  3.2681  95.898  2.5378 98.498  1.6590 -2.599869      3.031936  
1 1 1 -1  10 6  o 19.620  1.2485 3.8214  0.3359  4.0547  0.7987  3.6522  0.5796  20.131  1.9837 19.108  1.5166 1.023304       2.497057  
1 1 1 -1  10 7  o 102.409 1.4919 104.805 2.1578  109.539 4.4931  100.431 4.1514  104.630 2.1471 100.188 2.0718 4.442604       2.983730  
1 1 1 -1  10 8  o 114.508 1.9899 130.849 3.0874  133.712 7.4778  128.836 5.2585  115.552 3.2357 113.465 2.3172 2.087685       3.979828  
1 1 1 -1  10 9  o 141.772 1.7438 201.113 3.4808  202.512 7.3777  199.865 6.5900  142.232 2.5935 141.313 2.3317 0.9183044      3.487587  
1 1 1 -1  10 10 o 95.248  1.2593 90.730  1.6945  92.324  3.5008  89.235  3.2840  96.057  1.8223 94.439  1.7387 1.618309       2.518689  
1 1 1 -1  10 11 o 98.389  1.5285 96.892  2.1228  87.952  4.1374  106.312 4.3596  93.726  2.2071 103.051 2.1152 -9.324768      3.057082  
1 1 1 -1  10 12 o 35.189  1.4652 12.402  0.7290  12.264  1.4349  12.544  1.4817  34.992  2.0504 35.386  2.0936 -0.3947678     2.930380  
1 1 1 -1  10 13 f 42.512  1.3200 18.088  0.7931  17.555  1.5451  18.650  1.6297  41.870  1.8452 43.154  1.8882 -1.284344      2.640077  
1 1 1 -1  10 14 o 88.124  2.3754 77.835  2.9143  81.187  6.5752  75.166  5.2343  89.770  3.6622 86.478  3.0263 3.291832       4.750860  
1 1 1 -1  10 15 o 55.867  1.5303 31.311  1.2079  30.396  2.4480  32.202  2.3845  55.057  2.2232 56.677  2.1036 -1.620525      3.060634  
1 1 1 -1  10 16 f 92.816  3.4938 86.350  4.3618  93.496  10.916  81.595  7.2643  95.749  5.7006 89.883  4.0410 5.865562       6.987556  
1 1 1 -1  10 17 o 102.497 3.2249 104.829 4.1809  113.218 11.719  100.176 6.5000  105.275 5.5657 99.720  3.2591 5.554840       6.449717  
1 1 1 -1  10 18 o 37.822  2.1757 14.378  0.9972  14.517  2.9268  14.306  1.5125  37.880  3.8633 37.764  2.0026 0.1162071      4.351474  
1 1 1 -1  10 19 o 38.239  1.7336 14.622  0.8516  15.228  2.3023  14.266  1.3516  38.791  2.9676 37.688  1.7932 1.102608       3.467300  
1 1 1 -1  10 20 o 34.818  2.2641 12.060  0.8427  13.193  2.9855  11.614  1.1741  35.664  4.1855 33.972  1.7281 1.692360       4.528243  
1 1 1 -1  10 21 o 23.437  1.4322 5.3968  0.4472  6.4778  1.1749  4.7326  0.7219  25.221  2.3293 21.653  1.6670 3.568165       2.864302  
1 1 1 -1  10 22 o 14.350  1.8607 2.1419  0.3262  2.2422  0.9210  2.0869  0.5051  14.356  3.2784 14.344  1.7608 0.1255417E-01  3.721330  
1 1 1 -1  10 23 o 26.739  1.7332 7.6098  0.6327  6.4103  1.3872  8.6155  1.1632  24.574  2.8226 28.904  2.0122 -4.329954      3.466408  
1 1 1 -1  10 24 o 16.746  1.8199 3.1781  0.3923  2.0564  0.8224  4.2013  0.7502  13.388  3.1251 20.105  1.8658 -6.716509      3.639719  
1 1 1 -1  10 25 o 9.7893  1.9688 1.1526  0.2852  1.0773  0.6410  1.2131  0.5139  9.4099  3.0145 10.169  2.5332 -0.7588949     3.937559  
1 1 1 -1  10 26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  11 1  o 30.378  1.8872 9.0149  0.6849  9.9551  2.1128  8.5639  1.0135  31.503  3.3534 29.252  1.7323 2.250883       3.774405  
1 1 1 -1  11 2  o 92.237  1.7377 84.949  2.0084  86.120  5.6164  84.297  3.1265  92.694  3.0295 91.780  1.7033 0.9141998      3.475495  
1 1 1 -1  11 3  o 155.635 1.9382 242.331 3.7734  243.517 10.550  241.671 5.8745  155.870 3.3843 155.401 1.8901 0.4682007      3.876356  
1 1 1 -1  11 4  o 34.629  2.3130 12.182  0.9937  11.428  2.7511  12.608  1.5556  33.763  4.0741 35.495  2.1914 -1.731541      4.626086  
1 1 1 -1  11 5  o 31.719  2.2702 9.9507  0.9205  10.558  2.5273  9.6031  1.4478  32.461  3.8929 30.978  2.3368 1.482634       4.540401  
1 1 1 -1  11 6  o 286.130 1.8355 818.855 7.3159  824.731 16.302  814.071 13.272  287.037 2.8397 285.223 2.3266 1.813873       3.671080  
1 1 1 -1  11 7  o 54.021  1.9556 27.985  1.2516  32.931  3.9821  25.719  1.8252  57.339  3.4725 50.703  1.7999 6.636227       3.911214  
1 1 1 -1  11 8  o 121.250 2.6461 147.288 4.5369  148.344 9.1565  146.251 8.9926  121.679 3.7626 120.820 3.7215 0.8591843      5.292115  
1 1 1 -1  11 9  o 135.424 1.6723 183.552 3.2015  184.289 6.5161  182.839 6.2937  135.690 2.4011 135.159 2.3283 0.5310974      3.344574  
1 1 1 -1  11 10 o 123.746 1.9612 153.369 3.4148  152.958 6.4499  153.831 7.2570  123.582 2.6095 123.910 2.9283 -0.3277893     3.922345  
1 1 1 -1  11 11 o 264.116 1.9314 698.971 7.2137  704.205 14.543  693.819 14.314  265.095 2.7430 263.137 2.7198 1.957672       3.862833  
1 1 1 -1  11 12 o 195.677 2.2397 384.135 6.1097  380.769 11.104  388.254 13.585  194.802 2.8499 196.551 3.4558 -1.748932      4.479367  
1 1 1 -1  11 13 o 46.106  1.3400 21.297  0.8733  20.340  1.7347  22.268  1.7585  45.061  1.9249 47.150  1.8648 -2.089462      2.680018  
1 1 1 -1  11 14 o 133.676 1.9220 177.588 3.4642  189.717 8.5997  169.405 5.8010  137.372 3.1301 129.980 2.2315 7.392181       3.844078  
1 1 1 -1  11 15 o 70.813  2.0267 50.316  2.0004  50.878  4.4513  49.857  3.6333  71.142  3.1285 70.484  2.5774 0.6577911      4.053413  
1 1 1 -1  11 16 o 86.606  2.5386 75.921  3.0883  69.695  6.3884  81.747  5.9782  83.105  3.8436 90.108  3.3173 -7.003113      5.077168  
1 1 1 -1  11 17 o 33.312  1.4810 11.296  0.6596  10.259  1.5790  12.040  1.1328  31.958  2.4705 34.665  1.6339 -2.706848      2.961903  
1 1 1 -1  11 18 f 131.349 3.7921 178.182 5.8736  172.536 17.598  181.011 8.8160  128.783 6.8326 133.915 3.2916 -5.132568      7.584122  
1 1 1 -1  11 19 o 71.401  2.5542 51.577  2.4673  53.953  6.0293  49.932  4.1764  72.576  4.1537 70.227  2.9735 2.349876       5.108350  
1 1 1 -1  11 20 o 24.351  1.5095 5.9459  0.4930  6.2304  1.2301  5.7556  0.8227  24.790  2.4810 23.912  1.7204 0.8784351      3.019090  
1 1 1 -1  11 21 o 52.864  3.7558 30.743  2.7119  30.010  6.2711  31.301  4.7783  51.577  6.0793 54.151  4.4120 -2.573586      7.511605  
1 1 1 -1  11 22 o 29.790  1.9248 9.6061  0.7212  7.6929  1.8249  10.856  1.1924  26.922  3.3892 32.659  1.8255 -5.737392      3.849568  
1 1 1 -1  11 23 o 7.1650  1.8458 0.4352  0.2504  0.6612  0.5009  0.2093  0.5007  8.0310  2.6683 6.2989  2.5511 1.732132       3.691582  
1 1 1 -1  11 24 o 26.415  1.9314 7.6412  0.7097  5.8526  1.3536  9.6125  1.4919  22.973  2.9461 29.856  2.4984 -6.883308      3.862873  
1 1 1 -1  11 25 o 5.7793  1.5496 0.2345  0.1913  -0.0742 0.4037  0.5124  0.3635  4.7350  2.1068 6.8237  2.2729 -2.088677      3.099126  
1 1 1 -1  11 26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  12 1  o 95.537  1.7635 91.952  2.0453  89.600  5.9275  93.192  3.1228  94.563  3.1341 96.510  1.6179 -1.946945      3.527085  
1 1 1 -1  12 2  o 21.921  1.6671 0.0000  0.0000  ?       ?       4.8078  0.7309  ?       ?      21.921  1.6671 ?              ?         
1 1 1 -1  12 3  o 94.930  1.8225 90.798  2.1056  88.320  6.0760  92.112  3.2223  93.906  3.2351 95.955  1.6791 -2.049225      3.644928  
1 1 1 -1  12 4  o 49.468  1.6534 24.165  1.0366  25.698  2.8895  23.307  1.6166  50.666  2.8515 48.269  1.6746 2.397480       3.306861  
1 1 1 -1  12 5  o 187.689 1.9648 351.255 4.8348  358.683 12.539  346.593 7.8690  189.260 3.3125 186.118 2.1140 3.141937       3.929600  
1 1 1 -1  12 6  o 191.574 1.9546 367.534 4.8126  366.725 12.839  368.020 7.6982  191.361 3.3547 191.788 2.0070 -0.4275055     3.909184  
1 1 1 -1  12 7  o 240.117 2.4934 575.167 7.4540  585.750 21.086  569.381 11.530  241.712 4.3619 238.523 2.4169 3.188980       4.986746  
1 1 1 -1  12 8  o 56.817  2.8274 33.038  2.0440  29.771  5.3556  35.054  3.3056  54.463  4.9167 59.171  2.7932 -4.708202      5.654724  
1 1 1 -1  12 9  o 218.473 2.2277 477.959 6.8791  502.493 14.000  454.259 13.525  223.987 3.1252 212.960 3.1754 11.02670       4.455325  
1 1 1 -1  12 10 o 231.283 1.9673 535.287 6.4015  546.851 13.690  525.129 12.024  233.603 2.9301 228.964 2.6258 4.639206       3.934503  
1 1 1 -1  12 11 f 86.292  1.6634 74.754  2.0047  72.859  4.3714  76.360  3.7029  85.265  2.5634 87.319  2.1204 -2.054405      3.326710  
1 1 1 -1  12 12 o 21.320  1.3233 4.5484  0.3922  4.5862  0.8803  4.5180  0.7075  21.397  2.0570 21.243  1.6652 0.1533375      2.646543  
1 1 1 -1  12 13 o 78.559  2.4824 62.307  2.3343  61.576  6.9276  62.679  3.5206  78.054  4.4377 79.064  2.2264 -1.009193      4.964881  
1 1 1 -1  12 14 o 67.129  1.8904 45.110  1.7837  47.279  3.8632  43.249  3.3135  68.610  2.8154 65.648  2.5237 2.961639       3.780898  
1 1 1 -1  12 15 o 120.825 1.9187 146.729 3.2726  140.105 6.6480  153.151 6.4455  118.118 2.8141 123.531 2.6089 -5.413300      3.837364  
1 1 1 -1  12 16 o 85.629  1.8597 74.264  2.1762  69.267  4.9981  78.118  3.8545  83.000  3.0109 88.258  2.1837 -5.257225      3.719372  
1 1 1 -1  12 17 o 92.392  2.6361 84.569  3.1759  93.840  8.5221  79.061  5.0626  96.145  4.4319 88.638  2.8558 7.507423       5.272291  
1 1 1 -1  12 18 o 52.088  1.5897 27.313  1.1392  26.962  2.6222  27.583  2.0142  51.755  2.5333 52.421  1.9212 -0.6656494     3.179411  
1 1 1 -1  12 19 o 62.329  2.7433 38.515  1.9597  43.267  6.4020  36.419  2.8242  64.564  4.9578 60.093  2.3499 4.471485       5.486541  
1 1 1 -1  12 20 o 42.894  1.6153 18.734  0.9517  17.895  2.1728  19.387  1.6935  41.958  2.5893 43.829  1.9320 -1.871906      3.230649  
1 1 1 -1  12 21 o 27.232  1.4064 7.7066  0.4856  6.8146  1.2674  8.2606  0.7873  25.821  2.4542 28.642  1.3744 -2.820984      2.812808  
1 1 1 -1  12 22 o 21.463  2.0162 5.0697  0.4795  4.3490  1.4159  5.4388  0.7249  19.779  3.7159 23.148  1.5659 -3.368126      4.032353  
1 1 1 -1  12 23 o 12.164  1.7273 1.6084  0.2666  1.4862  0.7051  1.6827  0.4286  11.516  3.0228 12.812  1.6725 -1.296054      3.454678  
1 1 1 -1  12 24 o 7.4754  1.7336 0.5380  0.1949  0.3104  0.2990  0.9641  0.5596  5.7437  2.0521 9.2071  2.7946 -3.463402      3.467172  
1 1 1 -1  12 25 o 8.3024  1.7826 0.8063  0.2462  0.4240  0.5820  1.0866  0.4267  6.9119  2.7706 9.6930  2.2437 -2.781053      3.565117  
1 1 1 -1  12 26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  13 1  o 127.320 1.7239 162.368 2.7701  161.797 7.6155  162.695 4.3537  127.116 2.9955 127.525 1.7070 -0.4086838     3.447735  
1 1 1 -1  13 2  o 173.595 2.1057 302.194 4.6391  299.940 12.621  303.504 7.3354  173.030 3.6472 174.161 2.1059 -1.130920      4.211487  
1 1 1 -1  13 3  o 163.577 1.4365 268.508 3.0042  264.640 8.0550  270.808 4.7911  162.614 2.4767 164.540 1.4559 -1.926544      2.872938  
1 1 1 -1  13 4  o 246.003 2.0156 604.313 6.2745  611.247 17.259  600.353 9.8587  247.046 3.4931 244.959 2.0123 2.087189       4.031237  
1 1 1 -1  13 5  o 217.150 3.2862 472.312 6.2708  473.821 27.357  471.863 8.1356  217.124 6.2999 217.176 1.8730 -0.5165100E-01 6.572432  
1 1 1 -1  13 6  o 88.786  2.3473 78.397  2.5751  80.809  7.3998  77.110  3.9494  89.790  4.1206 87.782  2.2495 2.008263       4.694676  
1 1 1 -1  13 7  o 75.963  2.7248 57.273  2.2154  59.134  7.7429  56.528  3.1034  76.764  5.0434 75.163  2.0644 1.601151       5.449522  
1 1 1 -1  13 8  o 118.031 3.1141 140.474 4.0735  137.918 13.404  141.590 5.8518  117.129 5.7218 118.933 2.4601 -1.804535      6.228295  
1 1 1 -1  13 9  o 145.685 2.0123 213.121 4.0105  209.008 9.3562  216.207 7.0192  144.416 3.2393 146.954 2.3882 -2.538040      4.024540  
1 1 1 -1  13 10 o 128.285 2.0520 165.277 3.6506  161.747 8.1795  168.123 6.5933  127.013 3.2199 129.556 2.5446 -2.542984      4.103993  
1 1 1 -1  13 11 o 49.859  1.8762 24.984  1.3186  27.174  2.6291  22.779  2.6455  52.063  2.5249 47.655  2.7757 4.408501       3.752303  
1 1 1 -1  13 12 o 62.784  1.7955 39.587  1.5477  39.048  3.5830  39.998  2.7246  62.384  2.8717 63.184  2.1561 -0.8002853     3.590989  
1 1 1 -1  13 13 o 37.081  1.6239 13.683  0.8210  14.478  1.9794  13.120  1.4028  37.978  2.6059 36.183  1.9384 1.795052       3.247821  
1 1 1 -1  13 14 o 143.325 2.2244 200.188 4.0543  231.350 11.509  183.241 6.2592  151.487 3.7987 135.163 2.3154 16.32423       4.448707  
1 1 1 -1  13 15 o 69.357  1.9048 48.536  1.8413  45.795  3.9980  50.876  3.4134  67.503  2.9613 71.211  2.3967 -3.708008      3.809665  
1 1 1 -1  13 16 o 51.465  1.2779 26.537  0.9288  24.426  1.8184  28.741  1.8984  49.371  1.8416 53.559  1.7722 -4.188370      2.555796  
1 1 1 -1  13 17 o 94.949  3.2668 88.862  3.8194  101.514 11.351  82.446  5.7563  99.465  5.7060 90.433  3.1826 9.031601       6.533546  
1 1 1 -1  13 18 o 82.353  1.9720 68.440  2.2927  68.486  4.7484  68.398  4.4331  82.354  2.8829 82.352  2.6916 0.1609802E-02  3.944082  
1 1 1 -1  13 19 o 57.106  2.8089 33.027  1.7216  34.884  5.9901  32.279  2.4159  57.637  5.1963 56.575  2.1351 1.061691       5.617889  
1 1 1 -1  13 20 o 44.232  2.1245 20.093  1.2263  19.903  3.1624  20.213  2.0031  43.820  3.6084 44.645  2.2434 -0.8249016     4.248937  
1 1 1 -1  13 21 o 31.563  2.0570 10.791  0.7817  8.7843  2.1308  11.953  1.2346  28.793  3.7003 34.333  1.7980 -5.540356      4.113989  
1 1 1 -1  13 22 o 29.954  1.6533 9.3011  0.6980  9.1411  1.4553  9.4486  1.3411  29.654  2.4539 30.255  2.2164 -0.6007957     3.306649  
1 1 1 -1  13 23 o 21.850  1.6354 5.0875  0.4741  4.6262  1.1438  5.4140  0.8096  20.771  2.7535 22.930  1.7654 -2.158916      3.270859  
1 1 1 -1  13 24 o 12.883  1.8610 1.8266  0.3183  2.4543  0.7863  1.3996  0.5348  14.637  2.7862 11.130  2.4680 3.507319       3.722078  
1 1 1 -1  13 25 f 6.1510  1.5612 0.3908  0.1707  0.4094  0.3885  0.3763  0.3044  6.3298  2.3316 5.9723  2.0769 0.3574309      3.122483  
1 1 1 -1  14 1  o 97.935  2.0311 96.319  2.7921  91.303  5.8887  100.842 5.3097  95.495  3.0832 100.375 2.6449 -4.880295      4.062266  
1 1 1 -1  14 2  o 181.219 2.0928 330.414 4.8509  322.324 12.952  335.259 7.7557  179.388 3.6100 183.049 2.1185 -3.661758      4.185663  
1 1 1 -1  14 3  o 33.399  2.0790 11.027  0.8793  11.691  2.4519  10.655  1.3709  34.164  3.5884 32.634  2.1004 1.530327       4.157952  
1 1 1 -1  14 4  o 291.308 2.3533 838.690 8.4844  887.709 24.523  812.759 12.973  297.621 4.1198 284.995 2.2759 12.62619       4.706683  
1 1 1 -1  14 5  o 64.544  1.7001 41.532  1.4185  42.349  3.7727  41.040  2.2731  65.039  2.9003 64.049  1.7745 0.9900360      3.400111  
1 1 1 -1  14 6  o 188.476 2.2360 355.881 5.2627  355.109 14.721  356.310 8.1909  188.249 3.9100 188.702 2.1703 -0.4527130     4.471986  
1 1 1 -1  14 7  o 113.845 2.6892 126.870 3.2951  137.279 11.602  122.742 4.6021  116.938 4.9609 110.751 2.0777 6.187218       5.378457  
1 1 1 -1  14 8  o 66.287  2.6828 41.702  1.9595  50.113  6.9098  38.373  2.7352  70.653  4.8900 61.921  2.2086 8.731159       5.365637  
1 1 1 -1  14 9  o 147.820 1.8017 219.231 3.6776  215.845 8.3700  221.885 6.5598  146.771 2.8514 148.870 2.2032 -2.098770      3.603394  
1 1 1 -1  14 10 o 136.161 2.0511 187.011 3.7119  180.217 9.1918  191.613 6.2262  134.004 3.4297 138.317 2.2507 -4.313049      4.102227  
1 1 1 -1  14 11 o 62.941  1.6578 39.834  1.4595  41.285  2.7250  38.159  3.1428  64.193  2.1225 61.689  2.5473 2.503944       3.315633  
1 1 1 -1  14 12 o 66.272  2.0707 43.965  1.9319  46.531  4.1505  41.731  3.6142  68.064  3.0490 64.480  2.8026 3.584053       4.141336  
1 1 1 -1  14 13 o 70.124  2.0459 49.695  1.9958  46.357  4.3437  52.533  3.6924  67.897  3.1987 72.351  2.5517 -4.454048      4.091855  
1 1 1 -1  14 14 o 35.168  1.4453 12.659  0.6759  11.048  1.6127  13.821  1.1635  33.185  2.4298 37.152  1.5658 -3.966194      2.890624  
1 1 1 -1  14 15 o 38.270  1.3828 14.700  0.7448  14.326  1.5648  15.039  1.4212  37.800  2.0699 38.740  1.8343 -0.9407730     2.765668  
1 1 1 -1  14 16 o 159.452 2.6606 254.113 5.5252  268.214 14.637  245.563 8.8754  162.635 4.5001 156.269 2.8398 6.366684       5.321179  
1 1 1 -1  14 17 o 125.870 3.0811 160.989 5.1203  159.749 12.951  161.800 8.4683  125.091 5.1766 126.649 3.3432 -1.558746      6.162281  
1 1 1 -1  14 18 o 62.432  2.1373 39.581  1.8027  38.658  4.3239  40.240  3.0915  61.678  3.5052 63.186  2.4464 -1.508709      4.274510  
1 1 1 -1  14 19 o 62.129  2.9785 40.940  2.1085  37.311  6.4617  42.697  3.1298  59.302  5.4481 64.957  2.4092 -5.654865      5.957035  
1 1 1 -1  14 20 o 26.596  1.4208 7.2856  0.4783  6.7026  1.2703  7.6377  0.7672  25.641  2.4770 27.552  1.3923 -1.910784      2.841506  
1 1 1 -1  14 21 o 45.717  2.0546 21.826  1.3178  18.919  2.6487  24.704  2.6228  42.544  3.1128 48.889  2.6824 -6.345070      4.109157  
1 1 1 -1  14 22 o 10.581  1.9187 1.2304  0.2940  0.9029  0.6345  1.5131  0.5480  9.2838  3.0019 11.878  2.3905 -2.594648      3.837424  
1 1 1 -1  14 23 o 29.718  1.8575 9.4594  0.7689  9.7157  1.7162  9.2512  1.3931  29.883  2.8715 29.553  2.3569 0.3306618      3.714934  
1 1 1 -1  14 24 f 19.197  1.9904 4.1410  0.4939  2.1924  0.8508  6.8382  1.1775  13.429  3.2072 24.966  2.3583 -11.53753      3.980863  
1 1 1 -1  14 25 o 7.5787  1.7000 0.6705  0.1962  0.7998  0.4964  0.5860  0.3244  8.0599  2.6561 7.0975  2.1227 0.9623971      3.400096  
1 1 1 -1  15 1  o 162.224 2.1291 265.334 4.7927  245.800 10.499  281.741 8.8183  156.670 3.3506 167.779 2.6279 -11.10892      4.258235  
1 1 1 -1  15 2  o 115.022 1.6428 132.843 2.4106  130.659 6.4830  134.135 3.8375  114.248 2.8372 115.797 1.6570 -1.548737      3.285650  
1 1 1 -1  15 3  o 101.930 1.6541 104.632 2.2867  99.967  5.4022  108.055 3.9650  99.936  2.7028 103.925 1.9076 -3.989250      3.308221  
1 1 1 -1  15 4  o 66.539  1.3762 43.993  1.1424  45.359  3.2348  43.247  1.7660  67.323  2.4025 65.755  1.3429 1.568359       2.752323  
1 1 1 -1  15 5  o 212.940 2.4646 454.782 6.6709  451.885 18.107  456.472 10.562  212.316 4.2641 213.564 2.4728 -1.248215      4.929282  
1 1 1 -1  15 6  o 246.389 2.5618 610.756 8.0064  598.992 21.712  617.628 12.684  244.378 4.4422 248.399 2.5531 -4.020462      5.123623  
1 1 1 -1  15 7  o 63.369  1.9269 40.860  1.5349  37.841  4.1438  42.636  2.4380  61.459  3.3712 65.278  1.8674 -3.818962      3.853820  
1 1 1 -1  15 8  o 222.496 2.2558 494.900 6.4669  501.215 17.257  491.115 10.343  223.513 3.8605 221.479 2.3349 2.034134       4.511685  
1 1 1 -1  15 9  o 32.446  1.6876 10.997  0.7200  8.2198  1.6484  13.152  1.2785  28.640  2.8779 36.251  1.7634 -7.610966      3.375134  
1 1 1 -1  15 10 o 229.840 1.9413 530.235 6.2401  524.560 13.605  535.044 11.527  228.645 2.9750 231.035 2.4947 -2.389343      3.882602  
1 1 1 -1  15 11 o 28.915  1.1344 8.3379  0.4623  9.1699  0.9875  7.6055  0.8693  30.266  1.6313 27.564  1.5768 2.701515       2.268851  
1 1 1 -1  15 12 o 109.660 1.8951 120.846 2.8860  119.673 6.4619  121.793 5.2152  109.130 2.9606 110.189 2.3665 -1.058762      3.790198  
1 1 1 -1  15 13 o 99.013  2.3984 98.229  3.1627  100.845 7.9605  96.505  5.2477  99.983  3.9809 98.043  2.6762 1.940933       4.796851  
1 1 1 -1  15 14 o 57.310  1.6511 32.889  1.3364  30.984  2.5698  34.954  2.7842  55.584  2.3116 59.035  2.3581 -3.450474      3.302164  
1 1 1 -1  15 15 o 82.329  2.1994 67.176  2.4989  60.564  4.3179  76.258  5.9316  77.640  2.7807 87.018  3.4083 -9.378281      4.398699  
1 1 1 -1  15 16 f 102.253 2.4276 105.208 3.4775  108.855 7.6309  102.154 6.3890  103.812 3.6753 100.694 3.1725 3.118073       4.855167  
1 1 1 -1  15 17 f 44.719  1.2762 20.007  0.8035  19.209  1.5073  20.918  1.7208  43.772  1.7217 45.665  1.8842 -1.893288      2.552341  
1 1 1 -1  15 18 f 55.912  1.7541 31.745  1.3592  29.546  2.9931  33.573  2.4898  54.068  2.7679 57.755  2.1554 -3.687321      3.508149  
1 1 1 -1  15 19 o 12.687  1.5123 1.7035  0.2547  1.0082  0.4937  2.4442  0.5260  9.7882  2.5100 15.586  1.6875 -5.797645      3.024554  
1 1 1 -1  15 20 o 51.583  2.0941 27.451  1.5086  26.813  3.2864  27.992  2.7887  50.887  3.2291 52.279  2.6671 -1.392239      4.188136  
1 1 1 -1  15 21 o 60.276  3.0408 39.925  2.4513  35.999  5.7655  42.828  4.2645  56.725  5.0820 63.826  3.3407 -7.100521      6.081673  
1 1 1 -1  15 22 o 28.941  1.8493 8.8211  0.7210  8.6948  1.7368  8.9107  1.2327  28.513  3.0457 29.370  2.0986 -0.8575459     3.698654  
1 1 1 -1  15 23 o 12.477  1.6384 1.6028  0.2747  1.0849  0.4555  2.3897  0.6921  9.9347  2.3302 15.020  2.3039 -5.085337      3.276822  
1 1 1 -1  15 24 o 9.8761  1.7625 1.1027  0.2240  1.0864  0.6916  1.1105  0.3313  9.4743  3.1352 10.278  1.6115 -0.8036909     3.525098  
1 1 1 -1  15 25 o 6.5313  1.7784 0.4437  0.2215  0.5476  0.5603  0.3757  0.3663  7.0420  2.7505 6.0206  2.2550 1.021405       3.556724  
1 1 1 -1  16 1  o 251.693 2.4781 634.272 8.8161  620.902 17.217  648.303 18.068  248.981 3.4574 254.405 3.5511 -5.423508      4.956198  
1 1 1 -1  16 2  o 90.265  1.9868 81.353  1.9693  82.088  6.6185  81.042  2.8035  90.521  3.6558 90.008  1.5574 0.5123062      3.973672  
1 1 1 -1  16 3  o 169.352 2.3055 287.589 4.8941  285.880 13.592  288.550 7.6480  168.895 4.0237 169.809 2.2519 -0.9145966     4.611007  
1 1 1 -1  16 4  o 97.232  2.3673 92.341  2.3197  99.829  8.8487  89.681  3.1440  99.782  4.4340 94.682  1.6603 5.099625       4.734642  
1 1 1 -1  16 5  o 138.034 2.2667 191.824 3.9969  186.971 10.691  194.721 6.3834  136.580 3.9137 139.488 2.2882 -2.907349      4.533494  
1 1 1 -1  16 6  o 29.254  1.6904 8.5657  0.6695  8.5650  1.6131  8.5661  1.1444  29.248  2.7576 29.259  1.9557 -0.1084137E-01 3.380704  
1 1 1 -1  16 7  o 77.813  2.4642 59.532  2.1753  63.794  7.1379  57.664  3.1288  79.720  4.4768 75.906  2.0610 3.814240       4.928438  
1 1 1 -1  16 8  o 94.029  0.9698 88.406  1.2732  88.999  2.8114  87.915  2.3272  94.314  1.4904 93.745  1.2413 0.5686340      1.939616  
1 1 1 -1  16 9  o 105.947 2.2997 112.704 2.7706  112.411 8.8585  112.837 4.0315  105.730 4.1892 106.164 1.8987 -0.4335327     4.599370  
1 1 1 -1  16 10 o 119.162 1.8645 141.781 3.0852  148.099 7.0285  136.837 5.4992  121.483 2.8928 116.842 2.3532 4.641212       3.729080  
1 1 1 -1  16 11 o 18.440  1.2902 3.3595  0.3296  3.8083  0.7724  3.0254  0.5750  19.498  1.9807 17.383  1.6538 2.114822       2.580388  
1 1 1 -1  16 12 o 32.023  1.4626 10.361  0.6546  9.0676  1.3575  11.566  1.2642  30.070  2.2573 33.976  1.8605 -3.905493      2.925171  
1 1 1 -1  16 13 o 109.808 1.6764 120.863 2.5772  119.788 4.7516  122.136 5.6320  109.303 2.1736 110.314 2.5527 -1.010651      3.352731  
1 1 1 -1  16 14 o 69.175  1.6751 48.299  1.6028  45.484  3.5700  50.593  2.9086  67.307  2.6521 71.043  2.0471 -3.736786      3.350217  
1 1 1 -1  16 15 o 136.620 2.2149 187.850 4.2734  190.756 8.3412  184.796 8.7628  137.731 3.0281 135.510 3.2333 2.221466       4.429810  
1 1 1 -1  16 16 o 117.370 1.7380 140.158 2.6719  130.568 6.7250  146.480 4.4332  113.872 2.9529 120.867 1.8339 -6.995262      3.476016  
1 1 1 -1  16 17 o 131.351 3.1422 177.831 5.4040  168.679 13.655  183.825 8.9435  127.920 5.3372 134.782 3.3178 -6.861633      6.284385  
1 1 1 -1  16 18 o 16.266  1.5059 2.7078  0.3282  1.8395  0.6106  3.7166  0.7094  13.304  2.3807 19.227  1.8449 -5.922867      3.011882  
1 1 1 -1  16 19 o 29.020  1.5545 8.5437  0.5871  8.4181  1.5225  8.6226  0.9556  28.770  2.6460 29.270  1.6324 -0.4994888     3.109021  
1 1 1 -1  16 20 o 23.241  1.5672 5.8396  0.4287  4.4694  1.1873  6.6138  0.6709  20.843  2.8482 25.639  1.3084 -4.796780      3.134338  
1 1 1 -1  16 21 o 34.641  1.9730 12.281  0.8823  13.611  2.3976  11.506  1.3961  35.771  3.3513 33.511  2.0831 2.260395       3.945969  
1 1 1 -1  16 22 o 41.313  2.9598 19.794  1.6828  16.026  3.4774  23.327  3.2608  36.709  4.7364 45.917  3.5508 -9.208229      5.919599  
1 1 1 -1  16 23 o 27.833  2.5029 8.9024  0.9514  9.1224  2.2278  8.7385  1.6606  27.571  4.0402 28.095  2.9554 -0.5244942     5.005741  
1 1 1 -1  16 24 o 10.766  1.9840 1.3814  0.2957  1.5633  0.7252  1.2562  0.4994  11.152  3.1265 10.379  2.4433 0.7730484      3.967934  
1 1 1 -1  16 25 o 5.8846  2.3008 0.3369  0.3922  0.3369  0.3922  ?       ?       5.8846  2.3008 ?       ?      ?              ?         
1 1 1 -1  17 1  o 147.825 2.7544 218.741 5.7513  210.934 11.089  227.153 11.948  145.093 3.8214 150.556 3.9679 -5.463181      5.508846  
1 1 1 -1  17 2  o 204.153 2.4538 419.868 6.8688  400.332 15.770  434.943 12.169  199.873 3.9450 208.433 2.9192 -8.559814      4.907663  
1 1 1 -1  17 3  o 87.681  2.2675 77.351  2.1853  76.094  7.2754  77.891  3.1236  87.126  4.1752 88.237  1.7700 -1.110909      4.534936  
1 1 1 -1  17 4  o 131.975 1.5728 174.703 2.7699  172.286 6.8578  176.341 4.6468  131.188 2.6137 132.762 1.7501 -1.573959      3.145523  
1 1 1 -1  17 5  o 50.547  2.1071 25.569  1.4237  25.679  3.5334  25.495  2.3845  50.625  3.4897 50.470  2.3623 0.1558342      4.214128  
1 1 1 -1  17 6  o 75.923  1.6938 57.657  1.6230  57.867  4.4723  57.538  2.5475  76.012  2.9418 75.834  1.6797 0.1773911      3.387576  
1 1 1 -1  17 7  o 152.072 2.6343 232.636 4.9053  230.100 14.095  233.990 7.5236  151.290 4.6584 152.854 2.4610 -1.564468      5.268542  
1 1 1 -1  17 8  o 43.756  1.5289 19.599  0.8453  17.591  2.2381  20.818  1.3582  41.900  2.6708 45.613  1.4889 -3.712357      3.057754  
1 1 1 -1  17 9  o 77.690  2.2865 60.738  1.8462  60.318  6.6051  60.900  2.5623  77.383  4.2678 77.997  1.6426 -0.6138153     4.573009  
1 1 1 -1  17 10 o 66.745  1.6034 45.329  1.3683  41.955  3.5898  47.408  2.2110  64.672  2.7754 68.818  1.6064 -4.145210      3.206749  
1 1 1 -1  17 11 o 114.957 1.8872 132.838 3.0500  129.849 6.4549  135.516 5.7820  113.700 2.8386 116.214 2.4877 -2.513893      3.774387  
1 1 1 -1  17 12 o 14.223  1.2204 2.0366  0.2437  1.7864  0.4932  2.2810  0.4818  13.353  1.8467 15.092  1.5961 -1.739247      2.440883  
1 1 1 -1  17 13 o 112.203 1.5308 126.343 2.2607  125.606 5.7673  126.817 3.7182  111.875 2.5775 112.531 1.6521 -0.6556473     3.061549  
1 1 1 -1  17 14 o 123.758 3.0483 154.632 5.2834  158.543 11.577  151.348 9.7186  125.088 4.6277 122.428 3.9691 2.659668       6.096649  
1 1 1 -1  17 15 o 124.722 2.4296 156.240 3.9006  159.257 10.437  154.440 6.2285  125.442 4.1600 124.001 2.5114 1.441116       4.859282  
1 1 1 -1  17 16 o 32.323  1.4070 10.569  0.6285  9.7198  1.3906  11.269  1.1470  31.116  2.2346 33.531  1.7103 -2.415255      2.813978  
1 1 1 -1  17 17 o 74.330  2.9119 57.281  2.5960  53.760  7.5213  59.137  3.9644  72.085  5.2170 76.575  2.5886 -4.489746      5.823873  
1 1 1 -1  17 18 o 45.597  1.5879 21.270  0.9835  19.223  2.2638  22.842  1.7390  43.556  2.5988 47.638  1.8253 -4.081448      3.175729  
1 1 1 -1  17 19 o 36.437  1.7218 13.358  0.8393  14.275  2.1164  12.756  1.3908  37.354  2.8329 35.520  1.9578 1.833874       3.443576  
1 1 1 -1  17 20 o 46.496  1.8404 22.260  1.1880  22.164  2.6621  22.338  2.1455  46.258  2.8774 46.733  2.2955 -0.4751396     3.680855  
1 1 1 -1  17 21 o 14.304  1.8284 2.1663  0.3607  1.8234  0.6918  2.5398  0.7537  12.963  2.7516 15.645  2.4086 -2.682163      3.656855  
1 1 1 -1  17 22 o 15.507  1.9379 2.6113  0.4138  2.3443  0.8295  2.8772  0.8258  14.520  2.9589 16.493  2.5034 -1.972919      3.875882  
1 1 1 -1  17 23 o 8.8480  1.8847 0.8332  0.2318  1.1418  0.6710  0.6703  0.3542  9.9041  3.0712 7.7919  2.1852 2.112222       3.769322  
1 1 1 -1  17 24 o 15.693  2.0895 3.0168  0.4513  2.6071  0.9093  3.4206  0.8961  14.244  3.2606 17.142  2.6139 -2.897717      4.178947  
1 1 1 -1  17 25 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  18 1  f 145.517 2.7013 212.195 5.5584  210.068 10.988  214.373 11.249  144.781 3.7946 146.253 3.8457 -1.471619      5.402630  
1 1 1 -1  18 2  o 128.515 6.7622 172.146 3.7046  161.574 33.674  173.453 4.1625  125.353 13.432 131.676 1.5806 -6.322495      13.52443  
1 1 1 -1  18 3  o 204.888 2.3171 423.827 6.1135  407.171 16.048  434.077 9.8756  201.525 3.9816 208.250 2.3711 -6.724503      4.634122  
1 1 1 -1  18 4  o 85.954  1.9973 74.529  2.2447  71.530  5.7313  76.460  3.6899  84.498  3.3913 87.410  2.1107 -2.911987      3.994524  
1 1 1 -1  18 5  o 268.594 2.5534 725.933 8.7578  712.436 23.488  733.957 13.965  266.438 4.4078 270.750 2.5789 -4.312653      5.106808  
1 1 1 -1  18 6  o 114.922 1.6963 133.499 2.2279  128.911 7.0061  135.638 3.2666  113.407 3.0889 116.436 1.4028 -3.028305      3.392504  
1 1 1 -1  18 7  o 36.860  2.2100 12.682  0.8255  15.768  3.2585  11.635  1.1056  39.622  4.1120 34.098  1.6213 5.523979       4.420099  
1 1 1 -1  18 8  o 87.132  1.5082 76.322  1.8115  73.908  4.1195  78.216  3.2335  85.879  2.3984 88.386  1.8292 -2.506348      3.016331  
1 1 1 -1  18 9  o 46.180  1.7288 21.369  1.1281  21.778  2.3232  20.983  2.1929  46.607  2.4924 45.753  2.3964 0.8533401      3.457591  
1 1 1 -1  18 10 o 116.439 1.7643 136.056 2.9002  138.467 5.6465  133.510 5.9630  117.513 2.4025 115.365 2.5844 2.147522       3.528599  
1 1 1 -1  18 11 o 45.884  1.4724 20.495  0.8903  23.994  2.3792  18.402  1.4228  48.904  2.4325 42.865  1.6596 6.039188       2.944718  
1 1 1 -1  18 12 o 45.385  1.5145 20.531  0.9392  21.445  2.2431  19.873  1.6156  46.232  2.4259 44.538  1.8137 1.693356       3.028935  
1 1 1 -1  18 13 o 144.093 2.0899 204.484 3.5057  220.485 11.125  197.122 5.1187  147.914 3.7606 140.272 1.8246 7.641586       4.179821  
1 1 1 -1  18 14 o 63.900  2.1452 41.016  1.9367  38.949  3.7498  43.224  4.0056  62.240  3.0124 65.561  3.0548 -3.321815      4.290310  
1 1 1 -1  18 15 o 156.952 2.2700 248.136 4.9337  249.306 11.202  247.216 8.8169  157.141 3.5643 156.762 2.8122 0.3781281      4.540093  
1 1 1 -1  18 16 o 68.356  1.8344 47.155  1.7515  45.233  3.7938  48.804  3.2538  67.019  2.8304 69.693  2.3343 -2.673851      3.668796  
1 1 1 -1  18 17 o 33.967  1.3660 11.599  0.6543  11.558  1.3659  11.636  1.2561  33.902  2.0145 34.032  1.8454 -0.1299362     2.732036  
1 1 1 -1  18 18 o 42.130  3.8899 18.320  3.2776  18.320  3.2776  ?       ?       42.130  3.8899 ?       ?      ?              ?         
1 1 1 -1  18 19 o 46.580  2.0387 22.369  1.3071  21.674  2.9777  22.913  2.3299  45.763  3.2534 47.397  2.4579 -1.634571      4.077477  
1 1 1 -1  18 20 o 43.894  2.3806 20.341  1.4685  18.034  2.9581  22.615  2.9161  41.268  3.5840 46.519  3.1343 -5.251041      4.761194  
1 1 1 -1  18 21 f 9.6132  1.5624 1.0023  0.2077  0.7445  0.4987  1.1863  0.3559  8.4347  2.6543 10.792  1.6491 -2.357143      3.124834  
1 1 1 -1  18 22 o 15.054  2.0340 2.5531  0.3678  2.3032  1.0364  2.6906  0.5702  13.966  3.6645 16.142  1.7661 -2.175251      4.067925  
1 1 1 -1  18 23 o 32.578  3.8194 15.664  1.7094  14.726  3.4803  16.569  3.3596  30.659  5.8858 34.497  4.8693 -3.838234      7.638898  
1 1 1 -1  18 24 o 10.463  1.9919 1.3836  0.3026  1.2369  0.6747  1.5030  0.5487  9.7422  3.0900 11.183  2.5146 -1.441193      3.983850  
1 1 1 -1  19 1  o 197.620 2.7504 391.465 7.6862  389.137 15.237  393.834 15.510  197.031 3.8667 198.210 3.9125 -1.179779      5.500850  
1 1 1 -1  19 2  o 153.827 1.9767 235.374 3.8739  242.844 10.603  231.074 6.1040  155.691 3.4051 151.962 2.0084 3.728806       3.953303  
1 1 1 -1  19 3  o 93.275  2.0692 89.333  2.1120  81.745  6.9077  92.674  3.0421  90.302  3.8248 96.247  1.5804 -5.945580      4.138399  
1 1 1 -1  19 4  o 62.571  2.1066 40.216  1.3419  37.077  4.8115  41.430  1.8609  60.791  3.9574 64.352  1.4458 -3.560726      4.213292  
1 1 1 -1  19 5  f 191.405 2.0340 367.840 4.9565  364.270 13.401  369.936 7.8658  190.570 3.5160 192.239 2.0458 -1.668350      4.067915  
1 1 1 -1  19 6  o 96.686  1.3642 93.665  1.8581  91.654  3.8846  95.509  3.5619  95.685  2.0299 97.687  1.8231 -2.001686      2.728403  
1 1 1 -1  19 7  o 55.053  1.5948 30.042  1.1232  31.614  3.0716  29.136  1.7707  56.153  2.7350 53.953  1.6410 2.200123       3.189542  
1 1 1 -1  19 8  o 120.723 2.2718 146.621 3.3201  145.575 9.7134  147.165 5.0442  120.244 4.0390 121.201 2.0809 -0.9573975     4.543568  
1 1 1 -1  19 9  o 237.945 2.0698 569.159 6.8395  559.228 15.273  577.213 12.387  235.968 3.2361 239.921 2.5814 -3.953293      4.139595  
1 1 1 -1  19 10 o 64.733  1.6543 41.824  1.4627  43.409  3.4897  40.680  2.5181  65.756  2.6536 63.711  1.9761 2.044418       3.308564  
1 1 1 -1  19 11 o 58.999  1.7633 34.833  1.4487  35.864  3.2533  34.005  2.6116  59.765  2.7218 58.233  2.2424 1.531895       3.526522  
1 1 1 -1  19 12 o 93.382  2.0052 87.611  2.6442  86.477  5.4324  88.686  5.1519  92.780  2.9276 93.984  2.7409 -1.203880      4.010375  
1 1 1 -1  19 13 o 90.934  2.2834 83.211  2.9330  77.130  5.7511  89.540  5.9854  87.534  3.2851 94.334  3.1725 -6.800385      4.566871  
1 1 1 -1  19 14 o 121.353 2.0458 148.023 3.4974  149.147 7.3860  147.011 6.6430  121.758 3.0331 120.949 2.7462 0.8094406      4.091617  
1 1 1 -1  19 15 o 75.600  2.1296 57.472  2.2567  58.811  4.9231  56.339  4.1667  76.372  3.2231 74.828  2.7842 1.543922       4.259121  
1 1 1 -1  19 16 o 33.624  1.1244 11.301  0.5296  10.890  0.9709  11.795  1.1654  32.959  1.4728 34.288  1.6994 -1.329098      2.248840  
1 1 1 -1  19 17 o 52.787  1.7244 28.141  1.2864  27.417  2.6003  28.850  2.5459  52.103  2.4953 53.471  2.3806 -1.368065      3.448750  
1 1 1 -1  19 18 f 63.158  2.9974 41.422  2.4208  42.284  6.5115  40.912  3.8533  63.050  5.1637 63.266  3.0453 -0.2155190     5.994819  
1 1 1 -1  19 19 o 13.609  1.7312 1.9462  0.2723  1.8640  0.8176  1.9872  0.4082  13.173  3.1426 14.045  1.4532 -0.8724432     3.462338  
1 1 1 -1  19 20 o 51.938  3.2499 29.845  2.3676  29.772  5.0808  29.910  4.4336  51.498  4.9329 52.378  4.2323 -0.8792114     6.499720  
1 1 1 -1  19 21 o 38.389  2.6730 16.365  1.4496  16.730  2.9941  16.021  2.8103  38.715  3.8668 38.062  3.6917 0.6532135      5.346041  
1 1 1 -1  19 22 o 8.2425  1.4942 0.7436  0.1780  0.5611  0.3687  0.9140  0.3443  7.2743  2.2807 9.2107  1.9311 -1.936401      2.988437  
1 1 1 -1  19 23 o 9.9720  1.9164 1.1765  0.2771  1.1339  0.5385  1.2216  0.5708  9.8039  2.6732 10.140  2.7468 -0.3362007     3.832865  
1 1 1 -1  19 24 o 10.046  2.0515 1.2554  0.2809  1.7617  0.8067  0.9849  0.4310  11.109  3.3521 8.9832  2.3661 2.125641       4.103010  
1 1 1 -1  20 1  o 37.953  2.1117 12.221  0.9491  8.1375  1.3254  22.519  3.3425  28.511  2.3245 47.395  3.5262 -18.88456      4.223400  
1 1 1 -1  20 2  o 97.553  2.1573 94.828  2.7338  97.617  7.2287  93.133  4.3964  98.655  3.6636 96.450  2.2791 2.205421       4.314687  
1 1 1 -1  20 3  o 231.027 2.2738 541.807 6.5890  511.004 17.957  559.661 10.408  225.622 3.9794 236.433 2.2011 -10.81114      4.547558  
1 1 1 -1  20 4  o 93.491  1.6487 88.923  1.4105  84.848  5.7922  90.235  1.8645  92.002  3.1479 94.981  0.9815 -2.979218      3.297364  
1 1 1 -1  20 5  f 102.047 2.1029 105.922 2.3371  100.646 7.7834  108.185 3.3400  100.118 3.8871 103.976 1.6061 -3.857780      4.205879  
1 1 1 -1  20 6  o 34.872  1.4216 12.222  0.6928  11.647  1.4941  12.719  1.2919  34.100  2.1908 35.644  1.8123 -1.544167      2.843218  
1 1 1 -1  20 7  o 119.408 1.7907 142.981 3.0122  142.684 6.3427  143.249 5.7365  119.274 2.6589 119.543 2.3994 -0.2681961     3.581404  
1 1 1 -1  20 8  o 21.657  1.5720 5.0472  0.4289  3.2859  1.0029  6.3632  0.7493  18.099  2.7706 25.214  1.4860 -7.115107      3.143906  
1 1 1 -1  20 9  o 50.809  1.4485 25.842  1.0395  24.011  2.0076  27.806  2.1555  48.946  2.0508 52.673  2.0461 -3.726322      2.896992  
1 1 1 -1  20 10 o 59.955  1.8302 36.188  1.5451  32.837  3.1231  39.470  3.0580  57.188  2.7306 62.723  2.4377 -5.535549      3.660403  
1 1 1 -1  20 11 o 78.441  1.9090 61.206  2.0623  66.127  4.8665  57.588  3.5788  81.114  2.9998 75.768  2.3617 5.345482       3.817923  
1 1 1 -1  20 12 o 128.576 1.7713 165.003 3.0467  170.553 7.6176  161.303 5.0774  130.288 2.9234 126.865 2.0011 3.423347       3.542692  
1 1 1 -1  20 13 o 118.804 2.0175 141.589 3.3568  144.891 7.3533  138.816 6.1764  120.032 3.0631 117.576 2.6266 2.455498       4.034996  
1 1 1 -1  20 14 o 82.135  2.2997 67.932  2.5545  68.342  6.1775  67.642  4.3557  82.240  3.7558 82.030  2.6549 0.2093964      4.599422  
1 1 1 -1  20 15 o 93.553  2.0396 88.011  2.6928  85.626  5.1513  90.623  5.6420  92.246  2.7922 94.860  2.9739 -2.613998      4.079240  
1 1 1 -1  20 16 o 9.3456  1.3632 0.8456  0.1790  0.3586  0.2982  1.5774  0.4480  6.1583  2.0588 12.533  1.7874 -6.374550      2.726370  
1 1 1 -1  20 17 o 25.026  1.5090 6.3712  0.5202  5.9127  1.1658  6.7407  0.9394  24.175  2.4111 25.877  1.8152 -1.702255      3.018028  
1 1 1 -1  20 18 o 36.756  1.7185 13.603  0.8529  14.555  2.1085  12.956  1.4322  37.726  2.7945 35.787  2.0010 1.939075       3.437026  
1 1 1 -1  20 19 o 40.526  2.0129 17.018  1.1094  16.733  2.6188  17.227  1.9247  40.017  3.2721 41.035  2.3452 -1.017857      4.025747  
1 1 1 -1  20 20 o 32.771  2.2258 11.430  1.0263  11.034  2.1440  11.794  1.9688  32.105  3.3391 33.438  2.9440 -1.333454      4.451558  
1 1 1 -1  20 21 o 8.4074  1.7215 0.7414  0.2378  0.2898  0.5315  1.1069  0.4302  6.6893  2.6597 10.126  2.1865 -3.436333      3.443067  
1 1 1 -1  20 22 o 18.246  1.8615 3.6406  0.4778  3.7787  0.9188  3.4910  0.9953  18.707  2.4559 17.786  2.7980 0.9209461      3.722962  
1 1 1 -1  20 23 o 18.023  2.3002 4.0294  0.5710  4.0494  1.2010  4.0113  1.0886  17.726  3.5125 18.321  2.9708 -0.5947628     4.600383  
1 1 1 -1  20 24 o 5.5482  1.4895 0.2970  0.1507  0.3924  0.4032  0.2400  0.2407  6.1368  2.3476 4.9596  1.8338 1.177183       2.978942  
1 1 1 -1  21 1  o 161.541 11.338 284.026 11.686  265.152 68.549  287.905 14.087  153.763 22.291 169.320 4.1599 -15.55692      22.67538  
1 1 1 -1  21 2  o 33.324  1.8771 10.990  0.8729  9.6918  1.5529  12.655  1.9933  31.108  2.4960 35.540  2.8043 -4.432028      3.754225  
1 1 1 -1  21 3  o 226.053 2.2372 516.126 6.2713  499.376 17.551  525.438 9.7580  223.016 3.9350 229.089 2.1297 -6.072189      4.474373  
1 1 1 -1  21 4  o 87.898  1.7295 77.443  2.0782  77.117  4.8821  77.685  3.6184  87.713  2.7830 88.082  2.0540 -0.3694382     3.458908  
1 1 1 -1  21 5  o 27.271  1.5096 7.2973  0.5053  7.9560  1.4925  6.9601  0.7639  28.169  2.6491 26.372  1.4483 1.797773       3.019156  
1 1 1 -1  21 6  o 86.464  2.1130 75.011  2.1566  75.121  6.5610  74.957  3.2126  86.412  3.7964 86.516  1.8566 -0.1035156     4.226050  
1 1 1 -1  21 7  o 148.135 2.0256 220.398 4.1695  217.984 9.3137  222.355 7.5489  147.347 3.1605 148.923 2.5345 -1.576324      4.051198  
1 1 1 -1  21 8  o 29.308  1.1070 8.6860  0.4523  7.4351  0.9382  9.8504  0.8734  27.247  1.7217 31.370  1.3921 -4.123186      2.214082  
1 1 1 -1  21 9  o 11.409  1.0513 1.2292  0.1610  1.8620  0.4254  0.8439  0.2589  13.636  1.5596 9.1816  1.4101 4.454796       2.102537  
1 1 1 -1  21 10 o 52.187  1.6846 27.252  1.2302  28.157  2.7127  26.500  2.2510  52.966  2.5608 51.409  2.1893 1.556896       3.369130  
1 1 1 -1  21 11 o 38.840  1.7913 15.420  0.8955  13.987  2.3054  16.331  1.4643  37.305  3.0899 40.376  1.8133 -3.071259      3.582670  
1 1 1 -1  21 12 o 102.659 1.1677 105.664 1.6926  101.924 3.4473  109.273 3.3254  100.866 1.7088 104.452 1.5918 -3.585381      2.335409  
1 1 1 -1  21 13 o 33.694  1.3924 11.480  0.6490  10.518  1.4298  12.279  1.1885  32.380  2.2078 35.008  1.6974 -2.628407      2.784885  
1 1 1 -1  21 14 o 8.5045  1.3318 0.7192  0.1748  0.1903  0.3227  1.3436  0.3811  5.4301  2.0944 11.579  1.6457 -6.148700      2.663635  
1 1 1 -1  21 15 o 17.854  1.2840 3.0821  0.3132  2.1856  0.5256  4.4046  0.7753  14.759  1.7806 20.949  1.8505 -6.190223      2.568011  
1 1 1 -1  21 16 o 8.3426  1.4934 0.7351  0.1834  0.4392  0.3957  0.9907  0.3417  6.9111  2.3712 9.7741  1.8160 -2.863054      2.986722  
1 1 1 -1  21 17 o 62.493  2.4105 40.113  2.1017  39.349  4.6049  40.755  3.8663  61.793  3.7261 63.193  3.0591 -1.400059      4.821000  
1 1 1 -1  21 18 o 16.651  1.9064 3.0974  0.4042  1.5705  0.8315  4.5421  0.7867  12.112  3.3304 21.190  1.8563 -9.078153      3.812818  
1 1 1 -1  21 19 o 10.133  1.6622 1.0924  0.2299  0.9078  0.5708  1.2170  0.3851  9.3105  2.8219 10.955  1.7575 -1.644179      3.324443  
1 1 1 -1  21 20 o 22.757  1.7505 5.4050  0.5522  5.2961  1.2354  5.4930  0.9984  22.442  2.7523 23.073  2.1636 -0.6304436     3.500953  
1 1 1 -1  21 21 o 19.715  1.6800 3.9110  0.4481  5.7153  1.1564  2.7698  0.7315  23.195  2.4928 16.235  2.2529 6.960434       3.360000  
1 1 1 -1  21 22 o 23.365  2.4818 6.5053  0.8198  6.3546  1.6100  6.6617  1.6704  23.119  3.4821 23.611  3.5374 -0.4922523     4.963681  
1 1 1 -1  21 23 f 18.390  2.6482 4.5918  0.6649  5.3821  1.4067  3.8836  1.2607  20.079  3.6367 16.700  3.8506 3.378448       5.296466  
1 1 1 -1  22 1  o 113.473 1.6792 130.274 2.5329  122.523 6.2180  135.601 4.2738  110.557 2.8121 116.388 1.8360 -5.830894      3.358407  
1 1 1 -1  22 2  o 227.956 2.7220 522.454 8.7579  531.035 17.008  513.345 18.054  229.929 3.6986 225.983 3.9946 3.945908       5.443969  
1 1 1 -1  22 3  f 135.573 1.9489 181.414 3.6009  202.988 8.8260  166.546 6.0824  142.224 3.1029 128.922 2.3589 13.30211       3.897738  
1 1 1 -1  22 4  o 116.594 1.3782 135.597 1.9203  137.835 5.7719  134.481 2.8776  117.258 2.4612 115.929 1.2411 1.328590       2.756426  
1 1 1 -1  22 5  f 27.851  1.7278 8.2730  0.5722  6.2940  1.5659  9.4125  0.9017  25.037  3.1273 30.666  1.4702 -5.629202      3.455650  
1 1 1 -1  22 6  o 210.860 1.6999 446.113 5.0008  440.794 11.005  450.542 9.1661  209.660 2.6244 212.060 2.1612 -2.400299      3.399757  
1 1 1 -1  22 7  o 70.415  1.3934 49.054  1.3604  44.398  2.3807  55.263  3.1744  66.577  1.7879 74.253  2.1375 -7.675629      2.786713  
1 1 1 -1  22 8  o 95.643  1.1837 90.976  1.4393  89.214  2.2623  94.057  3.9560  94.415  1.1981 96.870  2.0419 -2.455269      2.367440  
1 1 1 -1  22 9  o 58.240  1.7198 33.951  1.2114  34.281  3.5692  33.781  1.8338  58.399  3.0559 58.081  1.5786 0.3181801      3.439528  
1 1 1 -1  22 10 o 45.021  1.4879 20.513  0.9291  18.407  2.0108  22.322  1.7271  42.839  2.3470 47.203  1.8294 -4.364189      2.975739  
1 1 1 -1  22 11 f 10.331  1.4844 1.1051  0.2091  0.9364  0.3951  1.2947  0.4440  9.4759  2.1359 11.187  2.0619 -1.710773      2.968805  
1 1 1 -1  22 12 o 79.435  1.7384 63.302  1.9495  62.584  3.7578  64.076  4.0512  78.976  2.3791 79.894  2.5354 -0.9176636     3.476798  
1 1 1 -1  22 13 o 26.974  1.2713 7.3243  0.4821  6.4777  0.9716  8.1580  0.9568  25.417  1.9114 28.532  1.6768 -3.115618      2.542640  
1 1 1 -1  22 14 o 54.556  1.6077 29.888  1.2373  29.927  2.3787  29.846  2.5785  54.602  2.1782 54.510  2.3652 0.9199142E-01  3.215408  
1 1 1 -1  22 15 o 47.757  1.5359 22.806  1.0172  21.745  1.8010  24.183  2.3371  46.518  1.9358 48.995  2.3850 -2.476433      3.071739  
1 1 1 -1  22 16 o 34.757  1.6394 12.156  0.8027  11.177  1.5024  13.278  1.7233  33.270  2.2579 36.243  2.3775 -2.973808      3.278795  
1 1 1 -1  22 17 o 31.129  1.2844 9.7539  0.5637  9.3225  1.0668  10.237  1.1954  30.410  1.7540 31.849  1.8767 -1.438793      2.568746  
1 1 1 -1  22 18 o 35.418  2.0553 12.950  0.9606  12.794  2.4220  13.053  1.5921  35.024  3.4577 35.812  2.2228 -0.7880859     4.110536  
1 1 1 -1  22 19 o 18.438  1.6504 3.5969  0.4049  2.9340  0.9332  4.1049  0.7152  16.785  2.7799 20.091  1.7799 -3.305626      3.300879  
1 1 1 -1  22 20 o 19.947  1.6870 4.1249  0.4348  4.2876  1.1557  4.0269  0.6971  20.065  2.8798 19.828  1.7579 0.2363949      3.373976  
1 1 1 -1  22 21 f 15.945  1.9726 2.8218  0.4159  2.6398  0.9678  2.9590  0.7294  15.125  3.2912 16.765  2.1755 -1.640050      3.945251  
1 1 1 -1  22 22 o 6.0927  1.7415 0.2244  0.2320  -0.0158 0.6081  0.3726  0.3752  5.9469  2.6228 6.2384  2.2919 -0.2914896     3.483034  
1 1 1 -1  22 23 o 9.5842  1.6752 1.0964  0.2273  0.7870  0.4137  1.4737  0.5044  8.0624  2.3941 11.106  2.3439 -3.043612      3.350487  
1 1 1 -1  23 1  o 77.127  1.4370 59.603  1.5658  60.231  3.0643  58.947  3.2021  77.546  1.9758 76.708  2.0872 0.8378830      2.874030  
1 1 1 -1  23 2  o 88.809  1.8462 79.438  2.2936  83.582  4.3120  74.730  4.9000  91.317  2.3610 86.301  2.8389 5.015297       3.692397  
1 1 1 -1  23 3  o 13.724  1.1543 1.4776  0.1554  2.9157  0.7171  1.0796  0.1985  17.060  2.1017 10.388  0.9552 6.671369       2.308628  
1 1 1 -1  23 4  o 65.874  1.3063 44.134  0.9742  41.665  3.0796  45.277  1.4251  64.474  2.3882 67.273  1.0592 -2.798752      2.612546  
1 1 1 -1  23 5  f 202.063 2.0937 412.440 5.3652  399.930 14.493  419.794 8.5187  199.425 3.6338 204.701 2.0808 -5.276016      4.187343  
1 1 1 -1  23 6  o 100.100 2.6691 101.284 3.0510  100.060 9.6589  101.850 4.4598  99.409  4.8581 100.790 2.2124 -1.380577      5.338186  
1 1 1 -1  23 7  o 112.751 1.4722 125.135 1.7132  132.645 6.3112  122.337 2.3515  114.930 2.7457 110.571 1.0633 4.359016       2.944376  
1 1 1 -1  23 8  o 33.668  1.3897 11.184  0.6522  13.495  1.5014  9.4087  1.1530  36.693  2.0459 30.644  1.8812 6.049568       2.779319  
1 1 1 -1  23 9  o 152.722 1.6705 233.551 3.5487  237.849 7.9756  230.105 6.3934  153.938 2.5905 151.506 2.1100 2.432449       3.341074  
1 1 1 -1  23 10 o 60.810  1.6641 37.127  1.4284  36.010  2.9279  38.191  2.7889  59.909  2.4436 61.712  2.2596 -1.802570      3.328233  
1 1 1 -1  23 11 o 83.981  2.1301 70.412  2.4956  65.757  4.4752  76.280  5.6418  80.902  2.7658 87.060  3.2402 -6.157677      4.260126  
1 1 1 -1  23 12 o 61.463  1.8207 38.068  1.5585  36.771  3.4242  39.151  2.8604  60.470  2.8313 62.456  2.2900 -1.986473      3.641466  
1 1 1 -1  23 13 o 50.232  1.5486 25.383  1.0871  24.704  2.3630  25.961  2.0135  49.591  2.3825 50.873  1.9789 -1.281631      3.097156  
1 1 1 -1  23 14 f 96.883  1.6065 94.408  2.1971  95.052  4.2573  93.721  4.5403  97.244  2.1890 96.523  2.3519 0.7210693      3.212957  
1 1 1 -1  23 15 o 139.786 2.5522 199.641 5.0114  188.790 10.502  209.544 9.5854  135.956 3.8623 143.616 3.3372 -7.659317      5.104344  
1 1 1 -1  23 16 o 55.245  1.9325 31.004  1.5093  30.585  2.9656  31.438  3.0737  54.875  2.7021 55.615  2.7634 -0.7402191     3.864950  
1 1 1 -1  23 17 o 39.045  1.8907 15.565  0.9838  15.763  2.4562  15.433  1.6411  39.083  3.1423 39.007  2.1037 0.7600403E-01  3.781481  
1 1 1 -1  23 18 o 39.210  1.9406 15.946  1.0495  15.676  2.3874  16.158  1.8729  38.739  3.0814 39.681  2.3600 -0.9423485     3.881294  
1 1 1 -1  23 19 o 20.512  1.4725 4.2913  0.4235  4.8507  0.9414  3.8339  0.7698  21.693  2.1699 19.332  1.9911 2.361507       2.944938  
1 1 1 -1  23 20 o 16.037  1.4652 2.6454  0.3287  3.2780  0.7298  2.1270  0.5981  17.769  2.0534 14.304  2.0906 3.465253       2.930395  
1 1 1 -1  23 21 o 23.762  2.8136 6.8511  0.9047  7.1474  2.0411  6.6152  1.6248  23.588  4.4884 23.936  3.3940 -0.3481255     5.627182  
1 1 1 -1  23 22 o 5.3510  1.5233 0.1828  0.1777  0.0775  0.4130  0.2622  0.3118  5.2343  2.2332 5.4676  2.0724 -0.2333288     3.046600  
1 1 1 -1  23 23 o 9.0896  1.6810 1.0182  0.2171  1.0502  0.3877  0.9775  0.4934  9.4256  2.1096 8.7536  2.6177 0.6720705      3.361969  
1 1 1 -1  24 1  o 39.487  1.3885 15.616  0.7625  15.613  1.3792  15.619  1.7051  39.489  1.7463 39.484  2.1592 0.4894257E-02  2.777002  
1 1 1 -1  24 2  o 54.490  1.3142 29.714  1.0026  29.511  1.8498  29.955  2.1891  54.292  1.7036 54.687  2.0014 -0.3954086     2.628302  
1 1 1 -1  24 3  o 100.293 2.3883 101.069 3.3872  102.888 6.8259  99.277  6.7236  101.189 3.3728 99.396  3.3822 1.793060       4.776552  
1 1 1 -1  24 4  o 75.891  1.4025 54.896  0.9446  63.121  4.2458  52.543  1.2149  79.309  2.6768 72.474  0.8381 6.834549       2.804935  
1 1 1 -1  24 5  o 59.739  1.0930 35.511  0.7515  36.352  2.3854  35.124  1.0971  60.227  1.9804 59.251  0.9258 0.9759445      2.186091  
1 1 1 -1  24 6  o 99.357  1.5281 98.808  2.1428  94.532  4.0897  103.515 4.5011  97.109  2.1057 101.605 2.2150 -4.496170      3.056203  
1 1 1 -1  24 7  o 85.227  0.8520 72.390  1.0149  76.104  2.2600  69.363  1.8423  87.197  1.2959 83.256  1.1064 3.941147       1.703955  
1 1 1 -1  24 8  o 34.927  1.4155 12.255  0.6944  11.774  1.4675  12.686  1.3180  34.270  2.1411 35.584  1.8519 -1.314510      2.830917  
1 1 1 -1  24 9  o 100.221 3.3077 97.718  2.3676  108.020 13.257  95.478  2.8824  102.787 6.4487 97.656  1.4758 5.131157       6.615433  
1 1 1 -1  24 10 o 136.276 2.2788 186.390 4.3809  202.847 9.2623  171.621 8.3125  141.958 3.2623 130.595 3.1826 11.36205       4.557572  
1 1 1 -1  24 11 o 135.472 2.1947 184.549 4.1051  185.543 9.4085  183.780 7.2827  135.693 3.4669 135.252 2.6923 0.4408569      4.389470  
1 1 1 -1  24 12 o 30.505  1.2550 9.3320  0.5388  9.2637  1.1395  9.3934  1.0221  30.395  1.8745 30.615  1.6693 -0.2206383     2.510058  
1 1 1 -1  24 13 o 68.861  1.7061 47.669  1.6366  47.807  2.9791  47.501  3.6318  69.005  2.1586 68.716  2.6426 0.2892532      3.412178  
1 1 1 -1  24 14 o 23.079  1.4324 5.3835  0.4300  5.2355  1.1126  5.4767  0.7009  22.791  2.4409 23.367  1.4998 -0.5762672     2.864837  
1 1 1 -1  24 15 o 9.2553  1.3135 0.8863  0.1695  0.4897  0.3163  1.3441  0.3651  6.9450  2.0998 11.566  1.5785 -4.620699      2.626971  
1 1 1 -1  24 16 o 44.390  1.8404 20.064  1.1340  19.884  2.5405  20.208  2.0485  44.126  2.8787 44.654  2.2937 -0.5279160     3.680745  
1 1 1 -1  24 17 o 15.202  1.1773 2.3353  0.2506  2.3089  0.5428  2.3579  0.4656  15.110  1.7963 15.294  1.5222 -0.1836233     2.354553  
1 1 1 -1  24 18 o 25.835  1.3581 6.8045  0.4896  6.6414  1.0707  6.9420  0.9021  25.506  2.0990 26.164  1.7240 -0.6579647     2.716213  
1 1 1 -1  24 19 o 19.442  1.9062 3.9934  0.5201  3.4626  1.0417  4.5227  1.0388  18.077  2.8812 20.806  2.4965 -2.728865      3.812314  
1 1 1 -1  24 20 o 35.620  3.6967 16.349  1.8523  16.974  3.9523  15.797  3.4863  35.799  5.5201 35.441  4.9183 0.3574944      7.393336  
1 1 1 -1  24 21 f 25.398  3.5773 9.1362  1.2497  8.8900  2.6795  9.3514  2.3418  24.044  5.6595 26.751  4.3771 -2.706186      7.154699  
1 1 1 -1  24 22 o 9.0626  1.7986 0.9811  0.2357  0.9953  0.5641  0.9710  0.4048  8.9856  2.8219 9.1397  2.2307 -0.1541042     3.597123  
1 1 1 -1  24 23 f 5.4592  1.5801 0.2418  0.1654  0.5192  0.5132  0.1099  0.2440  6.6518  2.6233 4.2667  1.7624 2.385153       3.160292  
1 1 1 -1  25 1  o 137.752 2.4085 190.813 4.6895  186.844 9.1574  194.978 9.6115  136.295 3.3594 139.208 3.4522 -2.912659      4.816973  
1 1 1 -1  25 2  o 136.309 2.3954 186.909 4.6166  190.883 9.3836  183.061 9.0874  137.730 3.4065 134.888 3.3685 2.842270       4.790721  
1 1 1 -1  25 3  o 119.080 2.3249 143.147 3.8567  137.582 8.4485  147.821 7.0960  116.869 3.6145 121.292 2.9252 -4.422798      4.649879  
1 1 1 -1  25 4  o 56.333  1.4125 30.727  0.7592  34.027  3.1088  29.661  1.0046  58.217  2.6700 54.449  0.9225 3.767769       2.824911  
1 1 1 -1  25 5  o 44.503  1.4002 19.743  0.8424  20.454  2.0597  19.251  1.4254  45.162  2.2803 43.844  1.6255 1.317963       2.800343  
1 1 1 -1  25 6  f 90.014  1.0146 81.167  1.1643  80.937  3.1488  81.301  1.8475  89.888  1.7515 90.141  1.0248 -0.2527847     2.029266  
1 1 1 -1  25 7  o 51.810  1.5596 27.046  1.1067  26.001  2.5557  27.844  1.9520  50.903  2.5104 52.717  1.8514 -1.814297      3.119254  
1 1 1 -1  25 8  o 68.907  1.7925 47.707  1.6256  47.365  4.1454  47.928  2.6742  68.654  3.0190 69.160  1.9334 -0.5059891     3.585015  
1 1 1 -1  25 9  o 101.189 1.6587 102.377 2.3661  112.891 5.0384  93.068  4.4612  106.066 2.3751 96.312  2.3160 9.753479       3.317401  
1 1 1 -1  25 10 o 72.213  2.2707 53.559  2.1117  48.027  5.4047  57.106  3.4659  68.979  3.9176 75.447  2.2969 -6.467682      4.541302  
1 1 1 -1  25 11 o 15.176  0.9124 2.3452  0.1872  2.0676  0.4322  2.5573  0.3302  14.367  1.5042 15.985  1.0329 -1.618262      1.824748  
1 1 1 -1  25 12 o 10.355  1.2767 1.1189  0.1778  0.8616  0.3731  1.3530  0.3395  9.0869  2.0945 11.622  1.4605 -2.535405      2.553422  
1 1 1 -1  25 13 o 37.485  1.1959 14.082  0.6299  14.350  1.3566  13.849  1.1758  37.810  1.7939 37.159  1.5821 0.6509972      2.391889  
1 1 1 -1  25 14 o 16.653  1.3153 2.7780  0.3074  2.9239  0.6718  2.6549  0.5668  17.050  1.9702 16.257  1.7431 0.7929230      2.630596  
1 1 1 -1  25 15 o 52.990  1.8994 28.525  1.4228  28.082  2.8739  28.959  2.8178  52.568  2.7335 53.411  2.6378 -0.8434029     3.798704  
1 1 1 -1  25 16 o 21.496  1.4645 4.7415  0.4286  4.3012  0.9819  5.0826  0.7607  20.551  2.3888 22.441  1.6949 -1.889736      2.929025  
1 1 1 -1  25 17 o 35.441  1.8231 12.985  0.9083  13.825  1.7576  12.086  1.8797  36.703  2.3944 34.178  2.7499 2.525303       3.646230  
1 1 1 -1  25 18 o 10.670  1.6827 1.1974  0.2438  1.5320  0.5701  0.9473  0.4260  11.945  2.4701 9.3956  2.2856 2.549048       3.365329  
1 1 1 -1  25 19 o 19.151  1.8529 3.9984  0.4574  3.4893  1.0818  4.3714  0.7926  17.721  3.1664 20.582  1.9254 -2.860971      3.705867  
1 1 1 -1  25 20 o 8.4716  1.9151 0.7692  0.2590  0.6449  0.6235  0.8574  0.4429  8.1273  2.9575 8.8159  2.4337 -0.6885948     3.830121  
1 1 1 -1  25 21 o 16.973  2.2748 3.5212  0.5255  3.7223  1.0918  3.3345  1.0133  17.413  3.2557 16.533  3.1778 0.8796577      4.549566  
1 1 1 -1  25 22 o 13.485  1.6400 2.1386  0.3059  2.0576  0.5865  2.2267  0.6392  13.371  2.1933 13.598  2.4387 -0.2262716     3.279922  
1 1 1 -1  26 1  o 29.700  2.5025 8.8515  1.4865  8.8515  1.4865  ?       ?       29.700  2.5025 ?       ?      ?              ?         
1 1 1 -1  26 2  o 97.000  1.5007 94.232  2.0556  91.499  3.9553  97.190  4.2797  95.543  2.0699 98.458  2.1734 -2.914696      3.001337  
1 1 1 -1  26 3  o 87.346  0.6955 74.927  0.5918  73.450  0.7927  79.275  2.3348  85.698  0.4625 88.995  1.3118 -3.296394      1.390929  
1 1 1 -1  26 4  o 76.722  2.0465 57.956  1.3481  57.010  1.7283  61.308  6.1275  75.478  1.1449 77.965  3.9297 -2.487793      4.093049  
1 1 1 -1  26 5  o 32.859  1.5190 11.046  0.6843  8.9329  1.4653  12.897  1.2838  29.837  2.4554 35.880  1.7891 -6.042835      3.038086  
1 1 1 -1  26 6  o 182.598 1.6019 335.463 4.0820  321.966 8.8798  346.947 7.5550  179.138 2.4785 186.059 2.0303 -6.920700      3.203873  
1 1 1 -1  26 7  o 110.032 1.2693 122.467 1.4930  118.500 5.1209  124.099 2.1075  108.692 2.3557 111.372 0.9461 -2.680450      2.538597  
1 1 1 -1  26 8  o 123.917 2.3309 155.234 4.0572  142.483 8.3920  167.169 7.8548  118.909 3.5287 128.924 3.0463 -10.01528      4.661722  
1 1 1 -1  26 9  f 88.590  2.2070 78.524  2.6841  81.941  6.3267  76.006  4.6620  90.187  3.5076 86.993  2.6795 3.193451       4.413920  
1 1 1 -1  26 10 o 79.823  1.4843 63.986  1.6608  63.097  3.5797  64.756  3.0982  79.286  2.2575 80.361  1.9277 -1.075577      2.968502  
1 1 1 -1  26 11 o 74.061  1.5454 55.253  1.6015  52.584  3.4333  57.587  3.0015  72.353  2.3726 75.768  1.9807 -3.414864      3.090716  
1 1 1 -1  26 12 o 44.969  1.3936 20.285  0.8853  19.644  1.7095  20.973  1.8361  44.236  1.9322 45.701  2.0088 -1.464199      2.787229  
1 1 1 -1  26 13 o 53.685  1.5460 28.923  1.1687  27.382  2.1886  30.689  2.5078  52.169  2.0976 55.200  2.2715 -3.031532      3.091913  
1 1 1 -1  26 14 o 64.361  2.2013 42.246  2.0029  43.573  4.0074  40.921  4.0041  65.390  3.0642 63.331  3.1612 2.058975       4.402594  
1 1 1 -1  26 15 o 19.422  1.1580 3.7791  0.3159  3.5058  0.5812  4.1044  0.6919  18.663  1.5572 20.180  1.7144 -1.516811      2.316016  
1 1 1 -1  26 16 o 19.055  1.3209 3.7129  0.3506  3.1607  0.7268  4.2276  0.6773  17.647  2.0592 20.463  1.6549 -2.815439      2.641737  
1 1 1 -1  26 17 o 45.651  2.1457 21.679  1.3495  21.310  2.3783  22.163  3.1195  45.444  2.6167 45.858  3.4012 -0.4142418     4.291322  
1 1 1 -1  26 18 o 20.295  1.8560 4.3046  0.4800  4.3600  1.2938  4.2719  0.7631  20.169  3.2075 20.421  1.8683 -0.2523613     3.711947  
1 1 1 -1  26 19 o 5.4484  1.4688 0.2002  0.1513  -0.0176 0.4622  0.3061  0.2249  5.3837  2.3311 5.5132  1.7875 -0.1294913     2.937505  
1 1 1 -1  26 20 o 14.610  1.8168 2.3782  0.3466  2.3605  0.8442  2.3905  0.5879  14.185  3.0628 15.034  1.9552 -0.8487835     3.633631  
1 1 1 -1  26 21 o 17.229  2.0830 3.5688  0.4935  4.2675  1.0724  2.9730  0.9144  18.963  2.8276 15.495  3.0595 3.468146       4.166030  
1 1 1 -1  26 22 o 9.1991  1.7355 1.0646  0.2295  1.0172  0.5114  1.1033  0.4164  8.8413  2.6691 9.5568  2.2190 -0.7154732     3.471023  
1 1 1 -1  27 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  27 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  27 3  o 72.872  0.4012 53.108  0.5848  53.108  0.5848  ?       ?       72.872  0.4012 ?       ?      ?              ?         
1 1 1 -1  27 4  o 15.115  1.3279 2.2897  0.2620  2.2921  0.4261  2.2860  0.6800  15.131  1.4081 15.099  2.2518 0.3273487E-01  2.655830  
1 1 1 -1  27 5  o 58.970  0.9488 34.107  0.7517  31.162  1.2383  38.657  1.9130  55.805  1.1095 62.135  1.5394 -6.330864      1.897532  
1 1 1 -1  27 6  o 142.549 1.4245 202.844 2.8472  192.947 5.2223  214.707 6.2602  138.763 1.8817 146.335 2.1390 -7.571533      2.848909  
1 1 1 -1  27 7  o 58.097  1.1631 33.730  0.9403  33.062  1.6932  34.565  2.1144  57.461  1.4734 58.733  1.8000 -1.272640      2.326106  
1 1 1 -1  27 8  o 72.715  1.1379 52.928  1.1529  52.661  2.0945  53.255  2.5647  72.522  1.4441 72.908  1.7589 -0.3856888     2.275726  
1 1 1 -1  27 9  o 134.822 1.8806 182.804 3.5562  181.406 7.6592  184.015 6.6386  134.289 2.8518 135.355 2.4523 -1.066208      3.761148  
1 1 1 -1  27 10 o 34.149  1.3245 11.709  0.6384  10.834  1.2746  12.587  1.2789  32.865  1.9391 35.432  1.8047 -2.566864      2.648954  
1 1 1 -1  27 11 o 36.540  1.7013 13.412  0.8238  13.479  2.0802  13.368  1.3640  36.576  2.8437 36.503  1.8683 0.7262421E-01  3.402563  
1 1 1 -1  27 12 o 40.365  1.4261 16.468  0.8029  15.405  1.7321  17.387  1.4965  39.121  2.2138 41.608  1.7983 -2.486877      2.852159  
1 1 1 -1  27 13 o 66.517  2.4974 45.218  2.3478  45.828  4.8088  44.635  4.5877  66.930  3.5924 66.103  3.4701 0.8272552      4.994721  
1 1 1 -1  27 14 o 44.907  1.9305 20.491  1.2244  21.253  2.5475  19.786  2.3573  45.694  2.7876 44.120  2.6715 1.574097       3.860995  
1 1 1 -1  27 15 f 45.179  2.0226 21.009  1.2347  20.706  2.9638  21.226  2.1163  44.693  3.3158 45.664  2.3173 -0.9717026     4.045251  
1 1 1 -1  27 16 o 19.124  1.2670 3.7479  0.3353  4.0586  0.6189  3.3805  0.7317  20.034  1.5446 18.214  2.0087 1.819595       2.533900  
1 1 1 -1  27 17 o 9.1724  1.3630 0.8964  0.1738  0.6524  0.3632  1.1202  0.3331  7.8447  2.2169 10.500  1.5863 -2.655470      2.726006  
1 1 1 -1  27 18 o 42.544  2.5348 20.058  1.5028  19.979  2.7474  20.154  3.3172  42.872  3.2042 42.217  3.9287 0.6546516      5.069662  
1 1 1 -1  27 19 o 10.214  1.6547 1.1383  0.2285  1.1963  0.5404  1.0957  0.3958  10.354  2.6091 10.074  2.0358 0.2795782      3.309393  
1 1 1 -1  27 20 o 22.575  2.0851 5.7448  0.6428  7.4096  1.6048  4.6325  1.0723  24.914  3.2207 20.237  2.6492 4.676199       4.170241  
1 1 1 -1  27 21 f 9.8735  1.9686 1.1488  0.2492  1.5125  0.8113  0.9875  0.3597  10.455  3.3957 9.2921  1.9929 1.162728       3.937294  
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  o 61.658  1.2808 37.691  0.9129  36.999  1.3335  39.194  2.8943  60.806  1.0966 62.509  2.3151 -1.703007      2.561635  
1 1 1 -1  28 5  o 144.482 2.1077 208.575 4.0491  216.452 10.262  203.441 6.6880  146.572 3.5007 142.391 2.3484 4.180023       4.215469  
1 1 1 -1  28 6  o 89.428  0.8594 80.077  1.0702  79.732  2.3782  80.360  1.9458  89.245  1.3324 89.611  1.0857 -0.3666306     1.718732  
1 1 1 -1  28 7  o 103.378 0.8397 107.179 1.1103  106.137 2.9793  107.797 1.7699  102.955 1.4469 103.802 0.8525 -0.8467789     1.679361  
1 1 1 -1  28 8  o 78.209  1.3646 61.532  1.4990  58.067  3.1432  64.691  2.8657  76.082  2.0657 80.337  1.7836 -4.254265      2.729113  
1 1 1 -1  28 9  o 56.131  1.5977 31.676  1.1776  31.819  1.9319  31.453  3.0159  56.342  1.7144 55.920  2.6966 0.4219971      3.195412  
1 1 1 -1  28 10 o 50.415  1.8144 25.696  1.2807  23.738  2.7036  27.458  2.4333  48.555  2.7841 52.275  2.3274 -3.719906      3.628789  
1 1 1 -1  28 11 o 48.293  1.5892 23.601  1.0655  24.728  1.9529  22.248  2.3447  49.605  1.9685 46.982  2.4953 2.622456       3.178310  
1 1 1 -1  28 12 o 28.520  1.3242 8.2069  0.5183  7.9683  1.1939  8.3900  0.9160  28.130  2.1222 28.909  1.5843 -0.7793407     2.648334  
1 1 1 -1  28 13 o 44.119  1.5675 19.738  0.9643  20.425  1.7810  18.926  2.1026  45.006  1.9787 43.231  2.4318 1.774899       3.135098  
1 1 1 -1  28 14 o 62.434  2.7760 40.784  2.4509  40.053  4.8740  41.524  4.9300  61.862  3.9394 63.006  3.9123 -1.144825      5.552031  
1 1 1 -1  28 15 o 36.296  1.7962 13.474  0.9192  13.107  1.7467  13.882  1.9404  35.808  2.4390 36.784  2.6375 -0.9758987     3.592336  
1 1 1 -1  28 16 o 24.473  1.5791 6.1388  0.5318  6.1457  0.9395  6.1299  1.2255  24.568  1.9120 24.378  2.5136 0.1899681      3.158202  
1 1 1 -1  28 17 o 11.055  1.2934 1.2691  0.1941  1.2670  0.3524  1.2718  0.4321  11.158  1.5793 10.952  2.0487 0.2061205      2.586812  
1 1 1 -1  28 18 o 24.871  2.1574 6.7343  0.7471  7.0067  1.6752  6.5151  1.3485  25.119  3.3345 24.624  2.7383 0.4951286      4.314781  
1 1 1 -1  28 19 o 12.239  1.8983 1.6822  0.2913  1.6789  0.8310  1.6839  0.4485  11.790  3.3600 12.687  1.7676 -0.8967752     3.796611  
1 1 1 -1  28 20 o 15.985  1.8989 2.8678  0.4055  4.1561  1.0257  2.0256  0.6705  18.887  2.7154 13.082  2.6551 5.804946       3.797740  
1 1 1 -1  28 21 o 17.407  3.5129 5.9127  0.9216  6.3745  1.7835  5.4189  1.9069  18.953  4.7179 15.860  5.2060 3.092922       7.025758  
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 32.443  1.6034 10.542  1.0404  10.542  1.0404  ?       ?       32.443  1.6034 ?       ?      ?              ?         
1 1 1 -1  29 5  o 87.030  2.5970 78.106  2.7741  82.363  4.3383  70.556  7.6942  90.597  2.3943 83.463  4.6093 7.134689       5.194086  
1 1 1 -1  29 6  o 36.203  1.3049 13.171  0.6636  12.588  1.3985  13.698  1.2628  35.432  1.9735 36.974  1.7077 -1.542603      2.609775  
1 1 1 -1  29 7  f 36.406  1.4620 13.173  0.7462  15.180  1.6619  11.538  1.3541  38.895  2.1365 33.917  1.9962 4.977894       2.923938  
1 1 1 -1  29 8  o 40.328  1.5112 16.309  0.8576  16.094  1.6145  16.552  1.8290  40.053  2.0155 40.602  2.2524 -0.5488930     3.022497  
1 1 1 -1  29 9  o 52.596  1.5649 27.733  1.1514  28.389  2.5356  27.188  2.1090  53.146  2.3855 52.046  2.0261 1.099182       3.129822  
1 1 1 -1  29 10 o 38.137  1.3015 14.572  0.7005  15.761  1.4737  13.495  1.3352  39.614  1.8600 36.659  1.8211 2.955063       2.603060  
1 1 1 -1  29 11 o 61.015  1.8785 37.582  1.6171  36.830  3.0940  38.405  3.3879  60.398  2.5613 61.632  2.7485 -1.233940      3.756923  
1 1 1 -1  29 12 o 102.797 3.0977 110.006 4.3910  108.765 10.011  110.976 7.8215  101.766 4.9188 103.827 3.7666 -2.061333      6.195306  
1 1 1 -1  29 13 o 70.953  3.0305 52.896  3.0281  51.180  6.3031  54.482  5.8279  69.654  4.5246 72.253  4.0330 -2.598740      6.061092  
1 1 1 -1  29 14 o 56.628  3.2187 34.476  2.5369  35.710  4.6831  33.017  5.5356  58.150  4.0268 55.107  5.0226 3.043282       6.437495  
1 1 1 -1  29 15 o 31.949  2.1125 10.590  0.9491  10.063  1.7657  11.203  2.0521  31.155  2.8338 32.744  3.1336 -1.588625      4.224939  
1 1 1 -1  29 16 o 23.570  1.5992 5.7038  0.5236  5.3920  0.9305  6.1050  1.1974  22.913  2.0306 24.228  2.4711 -1.314955      3.198430  
1 1 1 -1  29 17 o 8.6044  1.2356 0.7704  0.1429  0.6298  0.2493  0.9591  0.3347  7.6994  1.6661 9.5094  1.8251 -1.809999      2.471170  
1 1 1 -1  29 18 o 13.737  2.1314 2.2633  0.4029  1.3115  0.9901  2.9164  0.6793  10.783  3.7458 16.692  2.0349 -5.909699      4.262846  
1 1 1 -1  29 19 o 10.604  1.7577 1.3140  0.2460  1.0511  0.6829  1.4620  0.3845  9.4007  3.1154 11.806  1.6284 -2.405580      3.515323  
1 1 1 -1  29 20 o 15.976  2.8209 3.7277  0.6288  3.8061  1.4462  3.6674  1.1126  15.396  4.4475 16.557  3.4712 -1.160975      5.641744  
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 54.818  0.5268 30.056  0.5776  30.056  0.5776  ?       ?       54.818  0.5268 ?       ?      ?              ?         
1 1 1 -1  30 6  o 48.450  0.8560 22.974  0.4292  24.701  1.5834  22.332  0.5889  49.650  1.5945 47.249  0.6231 2.400761       1.711965  
1 1 1 -1  30 7  f 91.196  1.1428 83.329  1.4619  83.229  2.7224  83.445  3.1573  91.151  1.4934 91.242  1.7302 -0.9098053E-01 2.285535  
1 1 1 -1  30 8  o 48.505  1.7685 23.828  1.1795  22.460  2.6741  24.907  2.1103  47.211  2.8320 49.799  2.1188 -2.588356      3.536917  
1 1 1 -1  30 9  o 36.603  1.3478 13.421  0.6872  13.842  1.5423  13.082  1.2394  37.104  2.0783 36.102  1.7165 1.002003       2.695506  
1 1 1 -1  30 10 o 44.516  1.8551 20.010  1.1586  20.080  2.5007  19.949  2.1589  44.557  2.8061 44.475  2.4272 0.8260345E-01  3.710182  
1 1 1 -1  30 11 o 69.445  2.8839 49.799  2.8132  48.859  5.2477  50.886  6.0639  68.885  3.8090 70.005  4.3310 -1.120079      5.767730  
1 1 1 -1  30 12 o 49.899  2.4013 25.619  1.6940  26.049  3.3637  25.184  3.4127  50.343  3.3407 49.456  3.4502 0.8876076      4.802569  
1 1 1 -1  30 13 o 56.975  2.7808 34.105  2.2221  33.472  4.1207  34.847  4.8227  56.604  3.6400 57.346  4.2049 -0.7421913     5.561542  
1 1 1 -1  30 14 f 17.408  1.1909 3.0662  0.2927  2.9515  0.5625  3.1907  0.6105  17.074  1.6472 17.742  1.7204 -0.6684284     2.381787  
1 1 1 -1  30 15 o 8.1388  1.4202 0.6939  0.1569  0.6502  0.2634  0.7582  0.3881  7.8442  1.7254 8.4335  2.2563 -0.5893674     2.840435  
1 1 1 -1  30 16 o 38.424  2.5558 16.254  1.3819  16.952  2.6705  15.505  2.8640  39.498  3.3806 37.350  3.8340 2.147949       5.111545  
1 1 1 -1  30 17 o 14.306  1.2835 2.1411  0.2543  2.3878  0.4783  1.8609  0.5430  15.257  1.5675 13.355  2.0329 1.902310       2.567016  
1 1 1 -1  30 18 o 17.154  2.2860 3.5276  0.4944  3.0292  1.2540  3.8519  0.8162  15.332  4.0346 18.976  2.1505 -3.643902      4.571918  
1 1 1 -1  30 19 o 16.033  2.4361 3.3078  0.5305  3.4197  1.1812  3.2165  0.9631  15.916  3.7651 16.149  3.0922 -0.2339602     4.872160  
1 1 1 -1  30 20 o 5.1274  1.4863 0.1854  0.1544  0.2020  0.4603  0.1771  0.2323  5.6626  2.3841 4.5922  1.7756 1.070476       2.972677  
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  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  31 6  o 148.115 2.7681 220.774 8.1999  220.774 8.1999  ?       ?       148.115 2.7681 ?       ?      ?              ?         
1 1 1 -1  31 7  o 54.830  0.9036 30.576  0.6388  28.242  1.6505  32.050  1.0421  53.074  1.5549 56.587  0.9208 -3.512791      1.807117  
1 1 1 -1  31 8  o 53.935  1.2745 29.469  0.8921  30.315  1.4561  28.131  2.3034  54.995  1.3238 52.874  2.1782 2.121429       2.548939  
1 1 1 -1  31 9  o 7.8145  0.7257 0.6128  0.0800  0.6425  0.1560  0.5815  0.1641  8.0099  0.9735 7.6192  1.0766 0.3907399      1.451491  
1 1 1 -1  31 10 o 18.692  1.4372 3.5221  0.3793  3.4888  0.7326  3.5578  0.7865  18.605  1.9689 18.778  2.0942 -0.1732922     2.874422  
1 1 1 -1  31 11 o 93.358  1.9965 88.876  2.6338  84.541  5.2562  93.229  5.2790  91.035  2.8869 95.681  2.7586 -4.645607      3.993060  
1 1 1 -1  31 12 o 42.686  2.0881 18.763  1.2449  18.978  2.2944  18.508  2.7214  43.064  2.6639 42.308  3.2162 0.7559471      4.176170  
1 1 1 -1  31 13 o 43.236  2.2853 19.490  1.3847  19.576  2.5784  19.391  2.9909  43.477  2.9652 42.994  3.4782 0.4831161      4.570611  
1 1 1 -1  31 14 f 29.834  2.0182 9.2442  0.8494  9.7668  1.7933  8.7739  1.6138  30.602  2.9300 29.066  2.7761 1.536097       4.036312  
1 1 1 -1  31 15 o 28.686  1.8662 8.5703  0.7484  8.0212  1.3540  9.2491  1.6733  27.761  2.4387 29.612  2.8255 -1.851101      3.732347  
1 1 1 -1  31 16 o 8.0883  1.4078 0.6867  0.1555  0.5748  0.2637  0.8474  0.3791  7.3295  1.8080 8.8471  2.1586 -1.517629      2.815696  
1 1 1 -1  31 17 o 6.2842  1.1180 0.4084  0.1014  0.2357  0.1801  0.6310  0.2322  4.8672  1.5998 7.7012  1.5621 -2.833958      2.235975  
1 1 1 -1  31 18 o 12.495  1.9501 1.8389  0.3006  1.7217  0.8836  1.8993  0.4555  11.576  3.5113 13.414  1.6979 -1.837690      3.900271  
1 1 1 -1  31 19 o 14.490  2.2408 2.7186  0.4423  2.8198  0.9807  2.6355  0.8056  14.422  3.4427 14.558  2.8692 -0.1357584     4.481606  
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  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  32 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  32 7  o 28.383  2.1351 8.1065  1.2120  8.1065  1.2120  ?       ?       28.383  2.1351 ?       ?      ?              ?         
1 1 1 -1  32 8  o 25.154  1.6742 6.3869  0.5952  6.2208  1.2025  6.5497  1.1784  24.825  2.4219 25.483  2.3122 -0.6584129     3.348420  
1 1 1 -1  32 9  o 19.160  1.5850 3.7043  0.4284  3.5902  0.8162  3.8303  0.9016  18.857  2.1643 19.463  2.3162 -0.6067009     3.170061  
1 1 1 -1  32 10 o 31.700  1.6985 10.144  0.7572  9.4358  1.4032  10.973  1.6446  30.522  2.2987 32.877  2.5011 -2.354548      3.397011  
1 1 1 -1  32 11 f 31.378  1.5227 9.9411  0.6713  10.825  1.4681  9.1962  1.2368  32.635  2.2493 30.120  2.0531 2.515047       3.045442  
1 1 1 -1  32 12 o 10.526  1.2458 1.1247  0.1740  1.0505  0.2951  1.2313  0.4238  10.209  1.4454 10.843  2.0295 -0.6342487     2.491609  
1 1 1 -1  32 13 o 20.989  1.4084 4.4876  0.4155  4.5246  0.7837  4.4458  0.8843  21.106  1.8566 20.873  2.1183 0.2333088      2.816788  
1 1 1 -1  32 14 o 12.782  1.1569 1.6535  0.2010  1.6052  0.3433  1.7217  0.4850  12.592  1.3633 12.972  1.8695 -0.3796949     2.313807  
1 1 1 -1  32 15 o 5.4643  1.2057 0.2985  0.1071  0.3970  0.2028  0.1882  0.2269  6.1234  1.6274 4.8051  1.7796 1.318238       2.411472  
1 1 1 -1  32 16 o 17.642  1.3517 3.2394  0.3357  3.2357  0.7095  3.2427  0.6371  17.594  2.0163 17.691  1.8008 -0.9687042E-01 2.703401  
1 1 1 -1  32 17 o 17.493  1.4650 3.2671  0.3621  3.0900  0.7018  3.4558  0.7481  17.008  2.0630 17.977  2.0805 -0.9690323     2.929934  
1 1 1 -1  32 18 o 17.065  1.5157 3.2192  0.3631  3.8289  0.7685  2.6731  0.6884  18.658  2.0595 15.472  2.2245 3.185163       3.031465  
1 1 1 -1  32 19 o 17.020  2.9565 4.4002  0.6452  6.4464  1.8502  3.3046  0.9906  18.584  4.9055 15.456  3.3015 3.128051       5.912988  
1 1 1 -1  33 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  33 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  33 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  33 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  33 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  33 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  33 7  o 9.5351  0.4250 0.9095  0.0810  0.9095  0.0810  ?       ?       9.5351  0.4250 ?       ?      ?              ?         
1 1 1 -1  33 8  o 3.9987  0.7845 0.1511  0.0526  0.0255  0.1045  0.2782  0.1058  2.8233  1.1576 5.1740  1.0591 -2.350685      1.568975  
1 1 1 -1  33 9  o 57.957  1.7921 33.998  1.4635  30.545  2.7481  37.931  3.1306  54.832  2.5060 61.081  2.5626 -6.249023      3.584268  
1 1 1 -1  33 10 o 21.025  1.5894 4.4918  0.4722  4.4193  0.9190  4.5685  0.9713  20.857  2.2030 21.193  2.2917 -0.3354435     3.178820  
1 1 1 -1  33 11 o 34.869  1.9768 12.512  0.9742  12.461  1.9843  12.562  1.9139  34.778  2.8527 34.960  2.7372 -0.1816254     3.953527  
1 1 1 -1  33 12 o 56.331  3.0556 34.544  2.3309  35.498  4.0571  33.254  5.4786  58.004  3.4972 54.658  5.0117 3.346436       6.111253  
1 1 1 -1  33 13 o 34.135  2.3388 12.477  1.1289  12.259  2.2553  12.694  2.2602  33.818  3.3345 34.451  3.2804 -0.6325912     4.677555  
1 1 1 -1  33 14 o 12.251  1.3972 1.5623  0.2342  1.9442  0.5049  1.2319  0.4368  13.760  1.8345 10.742  2.1080 3.018288       2.794470  
1 1 1 -1  33 15 o 19.035  1.6571 3.8242  0.4442  3.6611  0.8348  4.0097  0.9495  18.648  2.2383 19.422  2.4443 -0.7738476     3.314298  
1 1 1 -1  33 16 o 21.616  2.0764 5.2582  0.6319  5.2534  1.3307  5.2626  1.2032  21.469  3.0991 21.762  2.7643 -0.2931423     4.152817  
1 1 1 -1  33 17 f 15.894  1.6455 2.8114  0.3690  3.0571  0.7475  2.5719  0.7288  16.635  2.2469 15.154  2.4046 1.481127       3.290974  
1 1 1 -1  33 18 o 17.856  4.8677 11.258  1.7426  11.529  3.5238  10.992  3.4476  18.013  6.9262 17.699  6.8414 0.3138351      9.735339  
1 1 1 -1  34 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  34 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  34 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  34 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  34 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  34 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  34 7  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  34 8  o 8.2485  0.7841 0.6815  0.1294  0.6815  0.1294  ?       ?       8.2485  0.7841 ?       ?      ?              ?         
1 1 1 -1  34 9  o 21.862  1.5547 4.8302  0.4781  4.3757  0.8854  5.3637  1.0393  20.760  2.1325 22.963  2.2630 -2.202833      3.109441  
1 1 1 -1  34 10 o 23.269  1.8385 5.5004  0.5989  6.7347  1.3295  4.4885  1.0899  25.623  2.5944 20.916  2.6055 4.707342       3.676908  
1 1 1 -1  34 11 o 18.803  1.4111 3.5994  0.3751  3.4801  0.7459  3.7201  0.7546  18.486  2.0175 19.121  1.9733 -0.6341839     2.822124  
1 1 1 -1  34 12 o 33.283  2.1046 11.496  0.9699  13.656  2.2930  9.9122  1.6808  35.804  3.2021 30.762  2.7320 5.042776       4.209169  
1 1 1 -1  34 13 o 23.765  1.6483 5.8751  0.5535  5.5964  1.0750  6.1710  1.1411  23.189  2.3178 24.340  2.3441 -1.150600      3.296547  
1 1 1 -1  34 14 o 28.026  2.4169 8.4911  0.9296  11.043  2.2882  6.7451  1.5656  31.256  3.6605 24.796  3.1568 6.459139       4.833754  
1 1 1 -1  34 15 o 16.397  1.7428 2.8859  0.4028  3.0777  0.8587  2.7165  0.7585  16.870  2.5450 15.924  2.3818 0.9462385      3.485692  
1 1 1 -1  34 16 o 10.945  1.1106 1.2536  0.1708  1.2561  0.3647  1.2515  0.3214  10.924  1.6692 10.967  1.4654 -0.4291916E-01 2.221175  
1 1 1 -1  34 17 o 4.1939  1.1828 0.1146  0.1045  0.1128  0.1902  0.1168  0.2321  4.0491  1.5969 4.3387  1.7452 -0.2895632     2.365588  
1 1 1 -1  34 18 o 6.3664  1.1500 0.4549  0.1023  0.3995  0.1809  0.5270  0.2354  5.9627  1.5135 6.7700  1.7318 -0.8072929     2.299906  
1 1 1 -1  35 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  35 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  35 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  35 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  35 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  35 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  35 7  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  35 8  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  35 9  o 33.045  1.9077 11.088  1.2608  11.088  1.2608  ?       ?       33.045  1.9077 ?       ?      ?              ?         
1 1 1 -1  35 10 o 54.611  1.6098 30.539  1.2419  31.166  2.4372  29.889  2.5321  55.219  2.2068 54.002  2.3445 1.217827       3.219684  
1 1 1 -1  35 11 o 8.5954  0.8543 0.7471  0.1033  0.8523  0.2109  0.6461  0.2025  9.1934  1.1471 7.9975  1.2662 1.195895       1.708539  
1 1 1 -1  35 12 f 17.809  1.5752 3.2125  0.3882  4.2592  0.9175  2.4449  0.6729  20.255  2.2650 15.364  2.1897 4.890491       3.150367  
1 1 1 -1  35 13 o 27.427  2.8483 8.7326  1.0518  11.288  2.2161  6.4236  2.0021  31.835  3.4806 23.019  4.5095 8.816216       5.696521  
1 1 1 -1  35 14 o 12.509  1.2986 1.6637  0.2196  1.9160  0.4240  1.3925  0.4556  13.654  1.5526 11.364  2.0820 2.289773       2.597183  
1 1 1 -1  35 15 f 17.952  1.7864 3.5610  0.4522  3.8507  0.9609  3.3035  0.8542  18.600  2.5832 17.304  2.4681 1.295502       3.572724  
1 1 1 -1  35 16 o 9.0537  1.5575 0.9154  0.1954  1.3120  0.4687  0.6319  0.3351  10.668  2.2654 7.4396  2.1381 3.228235       3.115028  
1 1 1 -1  35 17 o 11.981  1.8167 1.7754  0.2975  2.0079  0.6392  1.5731  0.5563  12.700  2.6064 11.262  2.5316 1.437943       3.633468  
1 1 1 -1  36 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  36 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  36 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  36 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  36 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  36 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  36 7  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  36 8  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  36 9  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  36 10 o 6.5636  0.6026 0.4329  0.0559  0.4367  0.1090  0.4290  0.1146  6.5936  0.8265 6.5336  0.8771 0.5998516E-01  1.205176  
1 1 1 -1  36 11 o 21.592  2.3778 5.0577  0.6487  4.8698  1.0482  5.3629  1.7018  21.593  2.4273 21.591  4.0894 0.1480103E-02  4.755505  
1 1 1 -1  36 12 o 17.766  1.5961 3.2501  0.3945  2.7138  0.6922  3.9607  0.9172  16.131  2.1456 19.402  2.3637 -3.271494      3.192254  
1 1 1 -1  36 13 o 11.710  1.0607 1.3794  0.1726  1.1307  0.3018  1.7116  0.4031  10.512  1.4356 12.907  1.5617 -2.394726      2.121332  
1 1 1 -1  36 14 o 12.725  1.1463 1.6903  0.2050  1.7541  0.3920  1.6204  0.4299  13.012  1.5065 12.437  1.7282 0.5741501      2.292635  
1 1 1 -1  36 15 o 4.1442  0.9707 0.1572  0.0635  0.2709  0.1676  0.0878  0.1023  5.0434  1.5290 3.2450  1.1963 1.798328       1.941348  
1 1 1 -1  36 16 o 9.4145  1.9954 1.1533  0.2884  1.2301  0.4948  1.0460  0.6913  9.9948  2.4834 8.8342  3.1240 1.160584       3.990779  
1 1 1 -1  37 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  37 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  37 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  37 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  37 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  37 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  37 7  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  37 8  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  37 9  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  37 10 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  37 11 f 19.133  2.0635 3.9182  0.5534  3.3804  1.0033  4.5796  1.2339  17.725  2.8302 20.540  3.0038 -2.814390      4.127096  
1 1 1 -1  37 12 o 7.1077  0.8250 0.5253  0.0795  0.5746  0.1498  0.4694  0.1697  7.5386  0.9934 6.6768  1.3174 0.8617554      1.649928  
1 1 1 -1  37 13 o 17.576  2.1342 3.5030  0.4998  3.9824  1.2101  3.1656  0.8516  18.172  3.4541 16.980  2.5076 1.192301       4.268367  
1 1 1 -1  37 14 o 9.4296  1.7821 0.9847  0.2127  0.8712  0.3114  1.2295  0.6714  8.8925  1.8136 9.9668  3.0684 -1.074278      3.564278  
1 1 1 -1  37 15 o 3.7990  0.9243 0.1180  0.0569  0.2567  0.1604  0.0417  0.0882  4.8847  1.4988 2.7132  1.0821 2.171539       1.848571  
1 1 1 -1  37 16 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  38 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  38 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  38 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  38 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  38 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  38 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  38 7  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  38 8  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  38 9  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  38 10 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  38 11 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  38 12 o 11.575  1.6609 1.4647  0.2583  1.9007  0.6066  1.1413  0.4499  13.045  2.4158 10.105  2.2800 2.939704       3.321860  
1 1 1 -1  38 13 o 10.429  1.4711 1.2088  0.2086  1.1635  0.4710  1.2448  0.3746  10.035  2.3796 10.824  1.7302 -0.7893267     2.942145  
1 1 1 -1  38 14 o 10.167  1.2749 1.1119  0.1758  1.5460  0.4142  0.7917  0.3055  11.962  1.7314 8.3723  1.8719 3.590132       2.549849  
1 1 1 -1  38 15 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  39 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  39 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  39 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  39 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  39 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  39 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  39 7  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  39 8  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  39 9  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  39 10 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  39 11 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  39 12 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  39 13 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  39 14 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  40 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  40 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  40 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  40 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  40 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  40 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  40 7  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  40 8  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  40 9  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  40 10 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  40 11 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  40 12 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  40 13 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  41 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  41 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  41 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  41 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  41 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  41 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  41 7  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  41 8  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  41 9  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  41 10 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  41 11 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  41 12 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  42 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  42 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  42 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  42 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  42 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  42 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  42 7  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  42 8  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  42 9  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  42 10 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  42 11 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  43 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  43 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  43 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  43 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  43 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  43 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  43 7  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  43 8  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  43 9  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  44 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  44 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  44 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  44 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  44 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  44 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  44 7  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  44 8  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  45 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  45 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  45 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  45 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  45 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  45 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  46 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 -1  46 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   0  1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   0  2  o 112.829 1.8523 127.203 2.9213  131.788 6.4445  123.400 5.3434  114.670 2.8138 110.989 2.4097 -0.000000      0.000000  
1 1 1 0   0  3  o 32.798  2.5377 10.669  0.9677  10.128  1.4148  11.839  3.0618  31.577  2.2636 34.019  4.5426 -0.000000      0.000000  
1 1 1 0   0  4  o 29.587  2.4517 8.8929  0.9320  8.5844  1.5011  9.3981  2.4584  28.935  2.6351 30.238  4.1353 -0.000000      0.000000  
1 1 1 0   0  5  o 96.779  1.7796 93.578  2.3888  90.737  4.2677  97.192  5.4259  95.142  2.2456 98.416  2.7614 -0.000000      0.000000  
1 1 1 0   0  6  o 55.786  2.5422 31.258  1.6635  32.473  5.0737  30.666  2.4749  56.353  4.5599 55.219  2.2491 0.000000       0.000000  
1 1 1 0   0  7  o 151.133 2.1398 226.795 4.2644  219.182 6.9557  238.859 11.022  147.948 2.3521 154.320 3.5754 -0.000000      0.000000  
1 1 1 0   0  8  o 138.973 2.5360 194.415 4.5749  196.819 7.4401  190.576 11.880  140.184 2.6558 137.762 4.3210 -0.000000      0.000000  
1 1 1 0   0  9  o 158.880 1.8128 250.705 3.9893  235.896 7.0279  270.148 9.2269  153.512 2.2902 164.249 2.8107 -0.000000      0.000000  
1 1 1 0   0  10 o 279.594 3.0886 780.885 11.343  794.307 29.235  772.375 18.535  281.435 5.1979 277.752 3.3376 0.000000       0.000000  
1 1 1 0   0  11 o 6.1612  2.4311 0.5124  0.3040  0.4838  0.7510  0.5318  0.5107  6.2787  3.6656 6.0436  3.1946 0.000000       0.000000  
1 1 1 0   0  12 o 64.068  3.0538 42.518  2.5196  38.121  6.2975  45.450  4.1999  60.979  5.2377 67.158  3.1416 0.000000       0.000000  
1 1 1 0   0  13 o 165.036 2.8120 273.174 6.3979  276.591 14.706  270.543 11.325  165.862 4.4403 164.211 3.4516 0.000000       0.000000  
1 1 1 0   0  14 o 113.274 6.0350 131.760 5.2783  131.405 6.6387  133.136 25.759  114.425 2.9050 112.124 11.715 -0.000000      0.000000  
1 1 1 0   0  15 o 105.011 3.5819 111.920 4.8885  111.399 12.610  112.249 7.9832  104.489 6.0771 105.533 3.7930 0.000000       0.000000  
1 1 1 0   0  16 o 37.121  2.0337 13.690  1.0049  16.144  2.5648  12.109  1.6522  39.723  3.2713 34.518  2.4172 0.000000       0.000000  
1 1 1 0   0  17 o 51.610  2.5563 27.781  1.6451  29.656  2.6563  24.731  4.3216  54.241  2.4595 48.980  4.4821 -0.000000      0.000000  
1 1 1 0   0  18 o 162.615 3.5350 265.992 11.485  265.992 11.485  265.992 11.485  162.615 3.5350 162.615 3.5350 0.000000       0.000000  
1 1 1 0   0  19 o 3.8418  2.6698 -0.5040 0.6804  -0.5040 0.6804  -0.5040 0.6804  3.8418  2.6698 3.8418  2.6698 0.000000       0.000000  
1 1 1 0   0  20 o 16.736  2.6307 2.9658  0.8294  2.9658  0.8294  2.9658  0.8294  16.736  2.6307 16.736  2.6307 0.000000       0.000000  
1 1 1 0   0  21 o 14.868  1.7395 2.3075  0.5053  2.3075  0.5053  2.3075  0.5053  14.868  1.7395 14.868  1.7395 0.000000       0.000000  
1 1 1 0   0  22 o 11.841  2.3679 1.5670  0.4982  1.5670  0.4982  1.5670  0.4982  11.841  2.3679 11.841  2.3679 0.000000       0.000000  
1 1 1 0   0  23 f 46.450  15.738 40.802  13.059  40.802  13.059  40.802  13.059  46.450  15.738 46.450  15.738 0.000000       0.000000  
1 1 1 0   0  24 o 27.532  3.0718 8.1686  1.6550  8.1686  1.6550  8.1686  1.6550  27.532  3.0718 27.532  3.0718 0.000000       0.000000  
1 1 1 0   0  25 o 4.5711  2.4376 0.3192  0.2994  0.3192  0.2994  0.3192  0.2994  4.5711  2.4376 4.5711  2.4376 0.000000       0.000000  
1 1 1 0   0  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   1  1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   1  2  o 71.005  0.8721 50.361  0.8740  48.653  1.6724  52.229  1.8307  69.746  1.1990 72.263  1.2667 -2.516876      1.744124  
1 1 1 0   1  3  f 400.929 2.1496 1610.99 12.028  1593.81 26.451  1625.31 22.058  398.918 3.3154 402.940 2.7371 -4.021179      4.299238  
1 1 1 0   1  4  o 35.611  1.5479 12.632  0.7747  14.911  1.6672  10.654  1.4472  38.597  2.1597 32.624  2.2180 5.972965       3.095793  
1 1 1 0   1  5  o 96.202  1.2632 92.651  1.7179  93.665  3.3916  91.611  3.4811  96.737  1.7530 95.667  1.8194 1.070000       2.526471  
1 1 1 0   1  6  o 44.431  1.4814 19.869  0.9055  20.548  1.6146  19.002  2.0620  45.308  1.7818 43.555  2.3672 1.753735       2.962801  
1 1 1 0   1  7  o 65.692  1.2060 43.290  1.1144  41.155  2.3249  45.256  2.1405  64.130  1.8126 67.255  1.5913 -3.124809      2.412057  
1 1 1 0   1  8  o 170.413 1.4707 290.221 3.5212  295.844 7.5855  285.350 6.5718  171.946 2.2058 168.881 1.9457 3.064987       2.941302  
1 1 1 0   1  9  o 194.688 1.5236 379.125 4.1933  364.101 8.2330  394.722 8.5462  190.758 2.1580 198.618 2.1514 -7.859756      3.047204  
1 1 1 0   1  10 o 72.783  1.5232 53.027  1.5506  53.245  2.8598  52.769  3.3871  72.950  1.9601 72.615  2.3322 0.3349075      3.046479  
1 1 1 0   1  11 o 185.659 1.7546 344.921 4.5857  347.105 9.7294  342.974 8.6738  186.205 2.6126 185.114 2.3428 1.091263       3.509173  
1 1 1 0   1  12 o 111.540 1.5602 124.522 2.4605  127.824 5.0075  121.332 4.8375  112.992 2.2159 110.087 2.1971 2.905441       3.120486  
1 1 1 0   1  13 o 169.072 1.8947 286.546 4.5300  288.131 9.0339  284.952 9.0863  169.543 2.6642 168.600 2.6946 0.9426880      3.789330  
1 1 1 0   1  14 o 73.461  1.7119 52.961  1.5878  58.291  4.4992  50.054  2.4537  76.215  2.9517 70.706  1.7351 5.509369       3.423887  
1 1 1 0   1  15 o 29.684  1.2170 8.7686  0.5073  7.3743  0.9387  10.409  1.1040  27.133  1.7298 32.236  1.7124 -5.102850      2.434022  
1 1 1 0   1  16 o 80.481  1.9780 65.067  2.2507  63.858  4.5255  66.263  4.4775  79.732  2.8380 81.230  2.7561 -1.497711      3.955992  
1 1 1 0   1  17 o 60.338  2.0277 36.526  1.7128  37.370  3.7579  35.820  3.1474  60.953  3.0826 59.723  2.6350 1.230766       4.055304  
1 1 1 0   1  18 o 80.077  2.6984 64.814  3.0544  63.162  6.1486  66.443  6.0695  79.047  3.8892 81.106  3.7417 -2.059555      5.396843  
1 1 1 0   1  19 o 107.144 3.4171 117.309 5.1548  123.133 9.9829  111.090 10.658  110.022 4.5368 104.265 5.1112 5.756264       6.834235  
1 1 1 0   1  20 o 44.574  1.4398 19.959  0.8943  20.238  1.9934  19.733  1.6220  44.830  2.2233 44.317  1.8300 0.5128288      2.879598  
1 1 1 0   1  21 o 46.638  1.7610 22.046  1.1526  21.828  2.1459  22.299  2.4902  46.435  2.3106 46.841  2.6581 -0.4054146     3.522024  
1 1 1 0   1  22 o 70.852  3.3136 53.077  3.2578  43.834  5.6664  65.579  7.6643  64.015  4.4258 77.689  4.9327 -13.67448      6.627146  
1 1 1 0   1  23 o 7.4197  1.6999 0.4926  0.2176  0.1426  0.3958  0.9199  0.4831  5.5806  2.2650 9.2588  2.5353 -3.678275      3.399705  
1 1 1 0   1  24 o 21.347  1.6819 4.6928  0.4949  6.5368  1.1551  3.3108  0.8657  24.970  2.3130 17.724  2.4423 7.246403       3.363731  
1 1 1 0   1  25 o 17.316  1.9763 3.3521  0.4656  2.5262  0.8512  4.3496  1.0280  14.749  2.9900 19.883  2.5852 -5.134552      3.952603  
1 1 1 0   1  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   2  0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   2  1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   2  2  o 116.905 1.3397 136.498 2.1990  139.982 4.7622  133.508 4.0856  118.285 2.0130 115.524 1.7683 2.761177       2.679377  
1 1 1 0   2  3  o 134.130 1.5946 180.036 3.0246  176.626 6.0100  183.491 6.0887  132.851 2.2620 135.408 2.2483 -2.557617      3.189239  
1 1 1 0   2  4  o 243.177 1.7219 591.526 5.9146  572.014 11.409  612.529 12.281  239.023 2.3866 247.331 2.4827 -8.307755      3.443822  
1 1 1 0   2  5  o 98.777  1.3774 97.645  1.9232  99.629  3.9360  95.750  3.7609  99.757  1.9728 97.798  1.9228 1.958519       2.754804  
1 1 1 0   2  6  o 195.451 1.4116 382.418 3.9011  386.784 7.9112  378.171 7.6962  196.550 2.0125 194.353 1.9799 2.197006       2.823195  
1 1 1 0   2  7  o 82.577  1.3058 68.213  1.5244  70.679  3.1063  65.837  2.9934  84.041  1.8481 81.112  1.8452 2.929451       2.611529  
1 1 1 0   2  8  o 65.791  1.3566 43.287  1.2552  43.608  2.6791  43.003  2.3618  66.019  2.0290 65.563  1.8012 0.4557343      2.713138  
1 1 1 0   2  9  o 95.820  1.5468 91.819  2.0942  89.776  4.0638  93.991  4.3210  94.722  2.1451 96.918  2.2292 -2.195930      3.093668  
1 1 1 0   2  10 o 311.962 1.8794 973.083 8.0419  966.825 14.048  981.460 18.809  310.831 2.2598 313.092 3.0037 -2.261261      3.758865  
1 1 1 0   2  11 o 235.443 1.7669 554.942 5.8822  549.304 11.848  560.502 11.682  234.252 2.5289 236.633 2.4684 -2.381302      3.533888  
1 1 1 0   2  12 o 50.520  1.4825 25.545  1.0563  28.524  2.1779  22.739  2.0510  53.381  2.0399 47.658  2.1518 5.723167       2.965014  
1 1 1 0   2  13 o 112.369 1.4364 126.237 2.2726  130.271 4.8515  122.683 4.2754  114.048 2.1270 110.691 1.9312 3.356316       2.872897  
1 1 1 0   2  14 o 123.636 1.9204 153.527 3.2746  151.637 7.4872  154.997 5.8202  122.912 3.0458 124.361 2.3400 -1.448792      3.840895  
1 1 1 0   2  15 o 181.385 2.1094 330.607 5.4100  327.653 10.671  333.645 10.973  180.572 2.9547 182.198 3.0114 -1.626495      4.218851  
1 1 1 0   2  16 o 72.650  1.8508 52.906  1.8838  52.044  3.4737  53.927  4.1156  72.025  2.4115 73.274  2.8084 -1.248985      3.701652  
1 1 1 0   2  17 f 12.107  1.6394 1.5023  0.2744  1.7778  0.5629  1.2402  0.5354  13.315  2.1137 10.900  2.5066 2.415324       3.278869  
1 1 1 0   2  18 o 36.638  1.4464 13.389  0.7457  15.187  1.6140  11.845  1.3860  38.910  2.0740 34.366  2.0165 4.544407       2.892735  
1 1 1 0   2  19 o 39.477  1.4425 15.680  0.7888  15.988  1.4217  15.295  1.7720  39.931  1.7802 39.023  2.2704 0.9078026      2.885087  
1 1 1 0   2  20 o 37.823  1.4121 14.403  0.7534  14.810  1.4624  13.970  1.5539  38.385  1.9049 37.261  2.0851 1.123981       2.824200  
1 1 1 0   2  21 o 8.5877  1.5401 0.7729  0.1888  0.6190  0.3698  0.9336  0.3860  7.7457  2.2525 9.4298  2.1010 -1.684103      3.080262  
1 1 1 0   2  22 o 30.216  1.3129 9.0441  0.5269  10.246  1.3725  8.2955  0.8551  31.744  2.1619 28.688  1.4904 3.056101       2.625803  
1 1 1 0   2  23 f 43.478  2.2603 20.085  1.3309  20.112  3.1814  20.065  2.2882  43.072  3.6931 43.884  2.6071 -0.8121147     4.520626  
1 1 1 0   2  24 o 18.718  2.1059 3.8958  0.5270  3.0445  1.0939  4.6871  1.0168  16.336  3.4544 21.099  2.4095 -4.763048      4.211715  
1 1 1 0   2  25 o 15.860  1.8008 2.8158  0.3836  2.5009  0.8314  3.0856  0.7123  14.708  2.9304 17.011  2.0937 -2.303452      3.601505  
1 1 1 0   2  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   3  1  o 218.373 1.4055 476.593 4.2602  481.464 9.6212  472.722 7.6456  219.363 2.1930 217.383 1.7586 1.979340       2.810998  
1 1 1 0   3  2  o 232.430 1.5771 540.494 5.1771  543.322 10.691  537.838 10.038  233.015 2.2941 231.844 2.1648 1.170532       3.154206  
1 1 1 0   3  3  o 168.304 1.4100 283.265 3.3452  287.240 7.0466  279.672 6.3683  169.423 2.0796 167.186 1.9046 2.237335       2.819944  
1 1 1 0   3  4  o 239.132 3.5744 576.906 7.3271  572.163 32.705  578.275 9.4426  237.897 6.8737 240.366 1.9642 -2.468414      7.148867  
1 1 1 0   3  5  o 134.621 1.5059 181.700 2.8285  179.083 6.2186  183.884 5.1884  133.713 2.3254 135.529 1.9141 -1.815964      3.011827  
1 1 1 0   3  6  o 53.280  1.4808 28.418  1.1029  28.489  2.4197  28.359  2.0268  53.335  2.2684 53.225  1.9040 0.1095963      2.961547  
1 1 1 0   3  7  o 117.385 1.6112 137.698 2.5807  139.419 6.1263  136.445 4.4592  118.001 2.5959 116.770 1.9094 1.231026       3.222468  
1 1 1 0   3  8  o 169.283 1.3210 286.170 3.1328  293.255 6.8585  280.212 5.7670  171.203 2.0030 167.363 1.7229 3.839264       2.642077  
1 1 1 0   3  9  o 154.470 1.3979 238.916 3.0505  227.792 6.1327  249.926 6.0697  150.887 2.0322 158.053 1.9202 -7.165314      2.795873  
1 1 1 0   3  10 o 156.606 1.9284 245.527 4.2693  235.824 8.4760  255.374 8.6019  153.487 2.7612 159.726 2.6927 -6.239304      3.856772  
1 1 1 0   3  11 o 193.566 1.7056 374.649 4.5425  377.830 10.532  372.237 7.9874  194.264 2.7108 192.868 2.0707 1.395996       3.411216  
1 1 1 0   3  12 o 101.726 1.4714 102.562 2.0503  110.660 4.9117  96.759  3.5195  105.125 2.3361 98.328  1.7897 6.796913       2.942861  
1 1 1 0   3  13 o 181.934 1.6055 331.571 4.1299  328.144 8.1448  335.096 8.3783  180.984 2.2501 182.885 2.2906 -1.901245      3.210904  
1 1 1 0   3  14 o 54.548  1.5717 29.805  1.2121  30.692  2.4699  28.950  2.3803  55.345  2.2314 53.752  2.2141 1.593067       3.143486  
1 1 1 0   3  15 o 107.532 1.8020 116.139 2.4013  115.740 6.7919  116.358 3.7147  107.284 3.1654 107.780 1.7233 -0.4967117     3.604069  
1 1 1 0   3  16 o 36.763  1.4771 13.568  0.7661  12.949  1.5658  14.160  1.5000  35.937  2.1786 37.589  1.9953 -1.651356      2.954205  
1 1 1 0   3  17 o 138.358 2.3874 192.780 4.6707  192.567 9.4297  192.990 9.2548  138.272 3.4098 138.443 3.3425 -0.1711273     4.774842  
1 1 1 0   3  18 o 109.211 2.8124 120.291 4.3276  128.130 9.2504  113.400 8.1319  112.501 4.1112 105.921 3.8387 6.580925       5.624743  
1 1 1 0   3  19 o 22.000  1.4438 4.8162  0.4456  5.5205  0.9879  4.2375  0.8117  23.450  2.1065 20.550  1.9751 2.899954       2.887586  
1 1 1 0   3  20 o 60.250  1.8189 36.928  1.5174  34.076  3.3391  39.304  2.7812  58.029  2.8771 62.470  2.2261 -4.441174      3.637746  
1 1 1 0   3  21 o 70.222  2.8084 51.172  2.7885  50.449  5.5955  51.891  5.5588  69.700  4.0140 70.744  3.9289 -1.043938      5.616755  
1 1 1 0   3  22 o 82.167  5.5490 81.929  5.8666  83.964  15.176  80.646  9.5635  79.314  9.5672 85.020  5.6243 -5.706093      11.09791  
1 1 1 0   3  23 o 16.043  1.3878 2.4983  0.2999  1.7810  0.4848  3.6617  0.7863  13.206  1.8354 18.880  2.0823 -5.673926      2.775676  
1 1 1 0   3  24 o 10.341  2.0859 1.1263  0.3109  1.7086  0.7874  0.7465  0.5136  12.283  3.1807 8.3987  2.6994 3.884588       4.171745  
1 1 1 0   3  25 o 29.815  2.7674 10.979  1.1174  10.528  2.5738  11.325  1.9748  28.273  4.5517 31.357  3.1490 -3.083647      5.534775  
1 1 1 0   3  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   4  0  o 62.174  1.0854 39.230  0.8991  35.751  2.1722  41.687  1.5342  59.786  1.8167 64.563  1.1881 -4.777142      2.170710  
1 1 1 0   4  1  o 108.846 1.4236 118.711 2.1796  115.463 4.5901  121.647 4.1503  107.423 2.1365 110.269 1.8819 -2.845863      2.847105  
1 1 1 0   4  2  o 253.432 2.1532 643.004 7.3817  643.752 17.828  642.476 12.598  253.502 3.5164 253.361 2.4861 0.1412811      4.306490  
1 1 1 0   4  3  o 73.842  0.9183 54.547  0.9587  54.970  1.9005  54.117  1.9346  74.131  1.2819 73.553  1.3151 0.5778809      1.836511  
1 1 1 0   4  4  o 152.354 1.2326 232.338 2.6373  232.873 4.9426  231.727 5.6543  152.550 1.6200 152.158 1.8580 0.3918610      2.465105  
1 1 1 0   4  5  o 122.686 1.5697 151.749 2.6783  140.501 5.8191  161.340 4.9620  118.425 2.4569 126.946 1.9544 -8.521217      3.139417  
1 1 1 0   4  6  o 183.577 2.1997 341.427 5.1325  324.675 13.726  351.432 8.1980  179.816 3.8167 187.338 2.1880 -7.522263      4.399384  
1 1 1 0   4  7  o 58.270  1.6214 34.052  1.1254  33.783  3.3725  34.187  1.6891  58.082  2.9033 58.459  1.4447 -0.3777466     3.242853  
1 1 1 0   4  8  o 127.448 1.7968 161.576 3.0664  167.742 7.6643  157.465 5.1113  129.444 2.9605 125.452 2.0371 3.991493       3.593663  
1 1 1 0   4  9  o 166.787 1.5110 278.263 3.5631  269.156 7.0048  287.690 7.2517  164.011 2.1355 169.563 2.1383 -5.552521      3.022042  
1 1 1 0   4  10 o 314.463 1.7274 990.107 7.5706  985.333 16.771  994.036 13.800  313.746 2.6727 315.180 2.1893 -1.433258      3.454845  
1 1 1 0   4  11 o 194.011 1.4870 376.695 4.0770  375.407 8.3245  377.931 7.9902  193.683 2.1490 194.339 2.0557 -0.6561584     2.973938  
1 1 1 0   4  12 o 142.603 1.5974 203.563 3.2208  199.328 6.3390  207.937 6.5477  141.096 2.2463 144.109 2.2718 -3.012665      3.194854  
1 1 1 0   4  13 o 133.236 1.7662 177.906 3.3275  180.728 6.7506  175.162 6.5619  134.276 2.5137 132.196 2.4819 2.079788       3.532484  
1 1 1 0   4  14 o 50.653  1.8982 25.849  1.3328  24.689  2.9639  26.797  2.4219  49.597  2.9879 51.708  2.3420 -2.110302      3.796379  
1 1 1 0   4  15 o 66.920  1.6474 44.881  1.5578  43.285  3.0224  46.579  3.2149  65.695  2.3003 68.144  2.3588 -2.449402      3.294782  
1 1 1 0   4  16 o 190.587 2.0601 366.170 5.4415  353.822 12.158  376.173 9.8499  187.564 3.2411 193.609 2.5437 -6.045975      4.120155  
1 1 1 0   4  17 o 143.761 2.3085 207.494 4.6490  214.807 10.208  201.378 8.5371  146.012 3.4955 141.510 3.0164 4.501968       4.617059  
1 1 1 0   4  18 o 47.671  1.4167 22.795  0.9549  22.628  1.9249  22.959  1.8951  47.497  2.0263 47.846  1.9804 -0.3489151     2.833342  
1 1 1 0   4  19 o 43.868  1.4639 19.280  0.9064  17.795  1.7326  20.909  1.9010  42.101  2.0576 45.634  2.0829 -3.532990      2.927850  
1 1 1 0   4  20 o 48.033  1.4322 23.154  0.9628  23.914  2.1210  22.522  1.7633  48.731  2.1762 47.335  1.8626 1.395977       2.864475  
1 1 1 0   4  21 o 9.4592  1.8752 0.8498  0.3133  -0.1472 0.7788  1.5208  0.5242  6.8513  2.9963 12.067  2.2556 -5.215742      3.750442  
1 1 1 0   4  22 o 25.678  1.9964 7.1583  0.6616  4.9609  1.5072  8.8777  1.1793  21.784  3.4594 29.573  1.9938 -7.789352      3.992869  
1 1 1 0   4  23 f 44.460  1.9994 20.693  1.2508  22.407  2.7061  19.219  2.3259  46.081  2.9363 42.840  2.7146 3.240391       3.998871  
1 1 1 0   4  24 o 44.163  2.7407 22.380  1.6780  20.263  3.5951  24.234  3.1465  41.513  4.3301 46.812  3.3608 -5.298843      5.481319  
1 1 1 0   4  25 o 12.625  1.9567 1.8352  0.3389  1.8782  0.7154  1.7965  0.6438  12.704  2.8814 12.546  2.6480 0.1572428      3.913342  
1 1 1 0   4  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   5  1  o 164.395 1.2011 270.349 2.7921  267.709 5.5286  273.042 5.6411  163.585 1.6898 165.206 1.7073 -1.620621      2.402148  
1 1 1 0   5  2  o 334.580 1.7919 1120.80 8.3529  1118.69 18.542  1122.53 15.200  334.259 2.7736 334.901 2.2694 -0.6417542     3.583733  
1 1 1 0   5  3  o 185.204 1.4306 343.292 3.7468  341.011 7.4447  345.604 7.5431  184.585 2.0166 185.822 2.0297 -1.237869      2.861171  
1 1 1 0   5  4  o 92.942  1.2355 86.408  1.6217  88.063  3.3639  84.868  3.1312  93.799  1.7932 92.086  1.7001 1.712753       2.471003  
1 1 1 0   5  5  o 93.344  1.2344 87.159  1.6278  81.129  3.1726  93.513  3.3432  90.029  1.7620 96.659  1.7294 -6.629311      2.468886  
1 1 1 0   5  6  o 44.528  1.3098 19.609  0.8103  17.741  1.4258  22.068  1.8771  42.104  1.6932 46.952  1.9989 -4.847546      2.619684  
1 1 1 0   5  7  o 281.133 2.3043 787.443 8.1455  806.830 22.729  776.614 12.695  283.699 4.0059 278.567 2.2786 5.131989       4.608607  
1 1 1 0   5  8  o 88.457  2.0650 77.117  2.0512  81.507  6.7947  75.219  2.9382  90.201  3.7664 86.713  1.6942 3.487961       4.129902  
1 1 1 0   5  9  o 63.522  1.9192 40.525  1.7149  37.654  3.5398  43.223  3.3263  61.329  2.8859 65.716  2.5308 -4.387695      3.838412  
1 1 1 0   5  10 o 203.697 2.2418 415.515 6.3947  415.564 13.916  415.474 11.831  203.685 3.4161 203.710 2.9040 -0.2484131E-01 4.483603  
1 1 1 0   5  11 f 209.956 1.8679 441.279 5.5456  436.675 10.983  445.975 11.202  208.851 2.6293 211.061 2.6537 -2.210098      3.735727  
1 1 1 0   5  12 o 188.336 1.6391 355.211 4.3609  353.630 8.9503  356.714 8.5048  187.920 2.3814 188.751 2.2529 -0.8313751     3.278226  
1 1 1 0   5  13 o 56.158  1.8674 31.601  1.4811  29.138  2.8786  34.212  3.0508  53.904  2.6701 58.412  2.6114 -4.508102      3.734869  
1 1 1 0   5  14 o 98.345  1.8470 96.986  2.5520  97.221  5.4697  96.780  4.7841  98.438  2.7783 98.252  2.4346 0.1859283      3.694046  
1 1 1 0   5  15 o 55.742  1.6546 31.018  1.2810  32.494  2.9182  29.864  2.2833  56.901  2.5643 54.582  2.0916 2.318642       3.309129  
1 1 1 0   5  16 o 100.684 1.4029 101.807 1.9915  94.674  4.0390  108.743 3.9284  97.188  2.0779 104.180 1.8854 -6.992622      2.805799  
1 1 1 0   5  17 o 14.206  1.3348 2.0274  0.2670  1.9163  0.5517  2.1316  0.5174  13.826  1.9950 14.586  1.7738 -0.7597055     2.669548  
1 1 1 0   5  18 o 49.725  1.4481 24.671  0.9928  25.826  2.3145  23.803  1.7384  50.720  2.2816 48.730  1.7837 1.990017       2.896138  
1 1 1 0   5  19 o 49.818  1.6550 24.953  1.1660  25.317  2.3466  24.593  2.3174  50.179  2.3382 49.457  2.3428 0.7226639      3.310021  
1 1 1 0   5  20 o 52.432  1.8042 27.773  1.3378  27.587  2.6791  27.958  2.6720  52.255  2.5635 52.609  2.5395 -0.3543739     3.608402  
1 1 1 0   5  21 o 9.2185  1.7349 0.8870  0.2260  0.9147  0.5305  0.8664  0.3938  9.3651  2.6897 9.0718  2.1919 0.2932501      3.469716  
1 1 1 0   5  22 o 12.461  1.9071 1.5149  0.2845  2.0358  0.9073  1.2770  0.4144  13.699  3.3376 11.223  1.8460 2.475906       3.814137  
1 1 1 0   5  23 o 9.2496  1.8291 0.8307  0.2284  1.4125  0.6656  0.5268  0.3476  11.360  2.9152 7.1389  2.2099 4.221424       3.658180  
1 1 1 0   5  24 o 17.990  1.5139 3.3643  0.3824  3.6143  0.8365  3.1537  0.7045  18.562  2.2533 17.418  2.0224 1.143894       3.027784  
1 1 1 0   5  25 o 11.465  2.3146 1.5691  0.3912  1.2265  0.7002  2.0027  0.8862  10.163  3.1347 12.767  3.4064 -2.604913      4.629231  
1 1 1 0   5  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   6  0  o 118.783 2.2645 141.190 3.8035  143.192 7.7117  139.242 7.5050  119.613 3.2236 117.953 3.1813 1.659966       4.529073  
1 1 1 0   6  1  o 151.764 1.5049 230.395 3.2256  227.121 6.2368  233.902 6.6810  150.651 2.0699 152.877 2.1851 -2.225861      3.009862  
1 1 1 0   6  2  o 111.725 1.3429 124.404 2.0841  129.547 4.7392  120.368 3.7199  113.770 2.0828 109.681 1.6958 4.088791       2.685831  
1 1 1 0   6  3  o 94.126  1.8277 88.648  2.0399  89.047  6.1760  88.452  3.0459  94.235  3.2769 94.017  1.6199 0.2174530      3.655429  
1 1 1 0   6  4  o 39.847  1.0783 15.985  0.6016  14.484  1.2588  17.359  1.1523  38.042  1.6545 41.652  1.3833 -3.609894      2.156628  
1 1 1 0   6  5  o 147.145 1.2211 216.198 2.5097  211.217 4.5686  222.271 5.5691  145.279 1.5724 149.010 1.8687 -3.730438      2.442188  
1 1 1 0   6  6  o 38.531  1.3377 15.074  0.7082  16.685  1.2971  13.138  1.5600  40.835  1.5882 36.227  2.1531 4.608425       2.675485  
1 1 1 0   6  7  f 15.886  1.0017 2.5242  0.2249  2.5322  0.4598  2.5165  0.4402  15.910  1.4449 15.861  1.3877 0.4909039E-01  2.003344  
1 1 1 0   6  8  o 105.334 1.7552 110.216 2.4645  115.189 6.2310  106.962 4.0770  107.270 2.9044 103.397 1.9715 3.872154       3.510308  
1 1 1 0   6  9  o 13.002  1.6757 1.3736  0.2429  2.8703  0.9424  0.8539  0.3273  16.933  2.7826 9.0707  1.8678 7.862306       3.351374  
1 1 1 0   6  10 f 92.909  1.6801 86.851  1.8598  85.028  5.5474  87.771  2.7977  92.147  3.0101 93.670  1.4934 -1.522758      3.360141  
1 1 1 0   6  11 o 103.167 2.5012 107.224 3.3707  104.224 8.6576  109.137 5.5198  101.929 4.2469 104.405 2.6435 -2.475975      5.002384  
1 1 1 0   6  12 o 211.016 2.0725 446.028 5.9615  447.604 14.144  444.880 10.305  211.268 3.3473 210.763 2.4447 0.5053558      4.145005  
1 1 1 0   6  13 o 138.710 1.7170 192.833 3.3676  197.333 6.8362  188.464 6.6369  140.303 2.4362 137.117 2.4202 3.186920       3.434015  
1 1 1 0   6  14 o 137.320 2.1650 189.169 4.1926  194.283 8.8336  184.549 7.9800  139.062 3.1761 135.578 2.9430 3.483963       4.330000  
1 1 1 0   6  15 o 100.330 2.6399 101.431 3.7451  102.062 7.4332  100.789 7.5481  100.653 3.6925 100.007 3.7738 0.6458588      5.279756  
1 1 1 0   6  16 o 27.274  1.4247 7.2830  0.5321  8.6850  1.3061  6.3191  0.8980  29.432  2.2189 25.116  1.7876 4.315439       2.849419  
1 1 1 0   6  17 o 50.397  1.4182 25.261  0.9990  27.750  2.2475  23.270  1.7983  52.606  2.1362 48.188  1.8660 4.418022       2.836401  
1 1 1 0   6  18 f 18.021  1.5358 3.0716  0.3700  4.4509  0.9937  2.2535  0.5894  21.052  2.3600 14.989  1.9661 6.062768       3.071698  
1 1 1 0   6  19 o 113.962 2.5397 132.135 4.0478  137.693 7.5769  125.760 8.6907  116.686 3.2467 111.238 3.9064 5.448578       5.079444  
1 1 1 0   6  20 f 67.877  2.1615 46.804  2.0737  44.438  4.0897  49.238  4.2066  66.125  3.0925 69.630  3.0207 -3.505714      4.322928  
1 1 1 0   6  21 o 13.809  1.6299 1.9717  0.2820  1.9552  0.7438  1.9818  0.4541  13.591  2.8296 14.028  1.6186 -0.4363155     3.259831  
1 1 1 0   6  22 o 35.355  1.4351 12.764  0.7143  11.765  1.4580  13.723  1.4003  33.957  2.1468 36.752  1.9051 -2.795094      2.870250  
1 1 1 0   6  23 o 10.527  1.4862 1.1643  0.2075  1.2731  0.4982  1.0866  0.3555  10.886  2.3551 10.168  1.8134 0.7183924      2.972330  
1 1 1 0   6  24 o 8.7612  1.6730 0.8190  0.2430  0.2013  0.5422  1.3206  0.4402  6.4249  2.6363 11.097  2.0605 -4.672602      3.346049  
1 1 1 0   6  25 o 23.789  2.9275 7.3210  0.9279  7.0900  2.1073  7.5028  1.6578  22.395  4.8420 25.182  3.2916 -2.787544      5.854907  
1 1 1 0   6  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   7  1  o 93.449  1.3700 87.422  1.8096  90.960  3.6309  83.907  3.6077  95.336  1.9043 91.562  1.9701 3.773506       2.739958  
1 1 1 0   7  2  o 112.463 1.2682 126.464 1.9878  127.762 4.4243  125.406 3.6097  112.978 1.9580 111.948 1.6122 1.029556       2.536343  
1 1 1 0   7  3  f 81.771  1.0912 66.838  1.2500  67.829  2.7281  66.000  2.3072  82.325  1.6569 81.217  1.4204 1.108719       2.182392  
1 1 1 0   7  4  o 88.011  1.2547 77.617  1.5593  73.983  3.1561  81.167  3.0819  85.969  1.8356 90.053  1.7112 -4.083443      2.509489  
1 1 1 0   7  5  o 36.654  1.4776 13.175  0.7286  11.997  1.2017  14.989  1.8507  34.622  1.7355 38.685  2.3920 -4.062542      2.955261  
1 1 1 0   7  6  o 39.617  1.5300 15.719  0.8521  15.880  1.6088  15.537  1.8116  39.835  2.0193 39.398  2.2991 0.4375648      3.060010  
1 1 1 0   7  7  o 200.284 1.4100 401.307 3.9933  405.122 8.0865  397.585 7.8890  201.224 2.0093 199.344 1.9787 1.879166       2.820069  
1 1 1 0   7  8  o 99.233  1.3339 98.268  1.8634  94.133  3.4917  103.001 3.9959  97.002  1.7998 101.464 1.9691 -4.462410      2.667728  
1 1 1 0   7  9  o 63.179  2.1168 39.628  1.6736  38.789  2.5911  41.159  4.7264  62.263  2.0808 64.096  3.6869 -1.833393      4.233578  
1 1 1 0   7  10 o 154.763 2.7503 240.727 4.8165  238.435 15.470  241.763 6.9939  154.102 5.0194 155.424 2.2500 -1.322556      5.500649  
1 1 1 0   7  11 o 114.282 2.6728 131.833 3.9132  127.635 10.389  134.370 6.2779  112.732 4.6077 115.831 2.7099 -3.099174      5.345518  
1 1 1 0   7  12 o 125.018 3.3817 157.192 5.8746  156.592 10.593  157.938 13.189  124.832 4.2429 125.203 5.2670 -0.3708115     6.763394  
1 1 1 0   7  13 o 96.643  3.7283 90.302  3.5721  103.721 14.101  85.750  4.7840  100.815 6.9935 92.472  2.5867 8.343803       7.456587  
1 1 1 0   7  14 o 127.076 2.8331 156.997 4.1719  179.524 13.550  146.977 6.0277  133.110 5.0899 121.043 2.4899 12.06750       5.666272  
1 1 1 0   7  15 o 30.968  1.2614 9.6488  0.5485  11.078  1.1048  8.2396  1.0891  33.259  1.6610 28.676  1.8989 4.582888       2.522852  
1 1 1 0   7  16 o 108.830 1.4381 118.875 1.9843  118.047 5.4071  119.355 3.1348  108.471 2.4924 109.190 1.4355 -0.7194443     2.876213  
1 1 1 0   7  17 o 78.107  2.4706 61.168  2.6047  63.094  6.3783  59.839  4.4025  79.047  4.0345 77.168  2.8525 1.878799       4.941104  
1 1 1 0   7  18 o 58.349  1.7810 34.221  1.4694  34.849  2.9363  33.592  2.9413  58.888  2.4931 57.810  2.5439 1.077854       3.561924  
1 1 1 0   7  19 o 47.663  1.9950 22.925  1.2754  22.924  3.1344  22.926  2.1503  47.583  3.2936 47.742  2.2520 -0.1592216     3.989906  
1 1 1 0   7  20 o 68.237  2.2528 47.360  2.1700  44.686  4.1459  50.296  4.5533  66.243  3.1293 70.232  3.2416 -3.988831      4.505665  
1 1 1 0   7  21 o 69.414  3.9345 52.800  3.6905  50.450  8.6831  54.536  6.4184  67.043  6.4758 71.784  4.4706 -4.741196      7.869087  
1 1 1 0   7  22 o 18.209  1.4095 3.0342  0.3049  4.5303  1.0259  2.4017  0.4337  20.992  2.4435 15.426  1.4059 5.566471       2.819075  
1 1 1 0   7  23 o 29.071  1.8334 8.7424  0.6708  9.1833  1.8679  8.4954  1.0466  29.315  3.1859 28.827  1.8153 0.4872074      3.666842  
1 1 1 0   7  24 o 13.025  1.9421 1.9343  0.3356  1.4810  0.8192  2.2490  0.5686  11.345  3.3690 14.706  1.9331 -3.361309      3.884167  
1 1 1 0   7  25 o 31.485  4.6431 17.246  1.9080  19.363  4.8330  15.866  3.1525  29.239  8.0249 33.732  4.6729 -4.493128      9.286255  
1 1 1 0   7  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   8  0  o 197.452 2.3167 390.368 6.4682  385.365 12.762  395.511 13.116  196.171 3.2527 198.733 3.2999 -2.561661      4.633463  
1 1 1 0   8  1  o 142.688 1.5456 203.950 3.1170  197.123 6.2621  210.717 6.2063  140.306 2.2316 145.071 2.1391 -4.765213      3.091197  
1 1 1 0   8  2  o 126.555 1.4048 160.147 2.4854  162.620 5.4754  158.092 4.5514  127.436 2.1483 125.674 1.8108 1.761787       2.809642  
1 1 1 0   8  3  o 99.314  1.4887 98.703  2.0891  101.371 4.3105  96.194  4.0539  100.613 2.1421 98.015  2.0680 2.598007       2.977425  
1 1 1 0   8  4  o 180.094 1.8566 324.351 4.5349  328.918 10.930  321.112 7.7505  181.116 3.0174 179.072 2.1641 2.044678       3.713246  
1 1 1 0   8  5  o 83.169  1.0204 69.204  1.2002  68.658  2.3893  69.756  2.4115  82.839  1.4421 83.499  1.4440 -0.6597290     2.040817  
1 1 1 0   8  6  o 152.161 1.5179 231.745 3.2182  231.152 7.1397  232.231 5.8594  151.973 2.3490 152.348 1.9230 -0.3754578     3.035759  
1 1 1 0   8  7  o 40.261  1.7600 16.368  0.8593  16.689  1.3135  15.763  2.4849  40.845  1.6078 39.678  3.1314 1.167370       3.520024  
1 1 1 0   8  8  o 145.829 1.4981 212.795 3.0894  215.195 6.1702  210.388 6.1874  146.653 2.1037 145.005 2.1335 1.648392       2.996220  
1 1 1 0   8  9  o 248.275 1.9184 616.536 6.7241  630.798 14.016  603.385 12.925  251.025 2.7917 245.524 2.6321 5.500839       3.836891  
1 1 1 0   8  10 o 71.886  1.5885 51.799  1.6007  50.629  3.4389  52.817  2.9947  71.121  2.4177 72.651  2.0611 -1.529793      3.176954  
1 1 1 0   8  11 o 141.799 2.2551 199.820 4.3648  212.841 10.513  190.577 7.4632  145.667 3.6087 137.931 2.7054 7.736786       4.510211  
1 1 1 0   8  12 o 65.976  2.3997 43.459  1.9803  44.473  5.5678  42.899  3.0733  66.510  4.1857 65.442  2.3481 1.068268       4.799332  
1 1 1 0   8  13 o 78.907  2.7747 63.074  2.3706  61.645  8.0154  63.675  3.3662  78.090  5.1322 79.723  2.1112 -1.632820      5.549420  
1 1 1 0   8  14 o 48.255  2.2133 21.761  1.1816  27.803  4.2149  19.407  1.6419  52.497  4.0144 44.012  1.8653 8.485722       4.426587  
1 1 1 0   8  15 o 71.401  2.7112 51.973  2.6634  46.791  5.9181  56.213  4.8430  68.045  4.3487 74.756  3.2392 -6.710831      5.422496  
1 1 1 0   8  16 o 87.665  3.3210 76.183  3.4052  82.480  10.731  73.256  4.9880  89.941  5.9653 85.389  2.9208 4.552261       6.641963  
1 1 1 0   8  17 o 21.418  1.3149 4.5619  0.3949  5.5242  0.8659  3.7552  0.7259  23.479  1.8440 19.358  1.8750 4.121605       2.629846  
1 1 1 0   8  18 o 75.533  1.8318 57.446  1.9498  55.378  4.0405  59.374  3.7681  74.197  2.7229 76.870  2.4510 -2.673027      3.663510  
1 1 1 0   8  19 f 75.963  2.0177 58.354  2.1396  57.523  4.6918  59.050  3.9332  75.394  3.1115 76.532  2.5696 -1.137711      4.035378  
1 1 1 0   8  20 o 33.152  1.6929 10.342  0.7437  6.7205  1.1728  16.620  2.0328  25.791  2.2737 40.513  2.5088 -14.72184      3.385826  
1 1 1 0   8  21 o 47.484  2.1839 23.551  1.4119  20.844  3.1942  25.695  2.5305  44.774  3.5670 50.194  2.5207 -5.420128      4.367795  
1 1 1 0   8  22 o 38.071  1.9009 15.036  1.0098  14.317  2.1852  15.654  1.8774  37.098  2.9452 39.044  2.4042 -1.946056      3.801889  
1 1 1 0   8  23 o 7.5292  1.6713 0.5680  0.2020  0.3102  0.5393  0.7223  0.3229  6.8329  2.6910 8.2256  1.9829 -1.392698      3.342675  
1 1 1 0   8  24 o 17.181  2.1242 3.3289  0.4655  3.0654  1.1574  3.5062  0.7786  16.092  3.6753 18.270  2.1309 -2.178007      4.248395  
1 1 1 0   8  25 o 16.278  2.3345 3.1965  0.4957  3.4938  1.2703  3.0063  0.8128  16.160  3.9568 16.396  2.4786 -0.2358551     4.668989  
1 1 1 0   8  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   9  1  f 180.590 1.8182 326.773 4.6426  327.267 9.3975  326.292 9.1756  180.721 2.6000 180.459 2.5423 0.2612915      3.636394  
1 1 1 0   9  2  o 135.129 1.5089 183.380 2.8033  178.952 6.4411  186.792 4.9637  133.655 2.4096 136.604 1.8168 -2.948181      3.017782  
1 1 1 0   9  3  o 86.248  1.2112 74.455  1.4545  74.416  3.2378  74.487  2.6409  86.219  1.8777 86.276  1.5305 -0.5644989E-01 2.422381  
1 1 1 0   9  4  o 47.538  1.3048 22.519  0.8565  23.411  1.9840  21.841  1.5071  48.358  2.0514 46.718  1.6130 1.640057       2.609541  
1 1 1 0   9  5  o 110.233 1.5205 122.141 2.3355  116.135 5.0932  127.228 4.3133  107.710 2.3643 112.757 1.9127 -5.046974      3.041090  
1 1 1 0   9  6  o 88.286  1.2290 77.930  1.5326  79.570  3.1719  76.396  2.9655  89.183  1.7783 87.388  1.6968 1.794838       2.457929  
1 1 1 0   9  7  o 249.054 1.6610 621.152 5.7756  615.868 12.693  625.564 10.598  248.066 2.5583 250.043 2.1192 -1.977051      3.322088  
1 1 1 0   9  8  o 89.311  1.5790 79.759  1.9930  83.577  4.0995  76.147  3.8786  91.389  2.2429 87.233  2.2231 4.155975       3.157940  
1 1 1 0   9  9  o 110.280 1.8638 122.095 2.8782  117.088 6.1694  126.474 5.3952  108.145 2.8524 112.415 2.3997 -4.270233      3.727545  
1 1 1 0   9  10 o 219.605 2.3956 483.238 6.8612  482.733 17.838  483.554 11.150  219.423 4.0648 219.786 2.5365 -0.3628387     4.791300  
1 1 1 0   9  11 o 78.491  2.0062 61.689  2.2236  67.096  4.5802  56.588  4.3217  81.834  2.7985 75.149  2.8754 6.684547       4.012442  
1 1 1 0   9  12 o 222.459 2.4169 497.693 6.9350  493.707 18.341  500.117 11.152  221.529 4.1396 223.388 2.4960 -1.859634      4.833879  
1 1 1 0   9  13 o 141.904 1.9109 201.581 3.7396  204.882 8.6324  199.058 6.5979  142.875 3.0210 140.932 2.3408 1.942123       3.821728  
1 1 1 0   9  14 o 115.957 2.0700 135.588 3.2944  131.638 7.5896  138.618 5.8212  114.381 3.3177 117.534 2.4764 -3.153511      4.140006  
1 1 1 0   9  15 o 119.707 3.8162 133.254 3.7770  169.045 18.781  124.245 4.7278  128.091 7.3311 111.324 2.1234 16.76770       7.632418  
1 1 1 0   9  16 o 60.735  1.9671 35.506  1.4246  41.860  4.4904  32.554  2.0866  64.470  3.4826 57.000  1.8303 7.469975       3.934254  
1 1 1 0   9  17 o 91.747  2.8009 84.784  3.4469  86.420  8.5225  83.672  5.7878  92.321  4.6157 91.172  3.1741 1.148956       5.601717  
1 1 1 0   9  18 o 84.237  2.4681 71.875  2.9072  68.702  6.2590  74.627  5.4287  82.423  3.7969 86.052  3.1543 -3.629234      4.936206  
1 1 1 0   9  19 o 9.2158  2.0794 0.8363  0.3083  0.6878  0.6715  0.9624  0.5701  8.7733  3.0813 9.6582  2.7930 -0.8848753     4.158763  
1 1 1 0   9  20 o 36.377  1.6143 13.450  0.8185  14.216  1.5235  12.560  1.7686  37.544  2.0290 35.211  2.5115 2.333321       3.228688  
1 1 1 0   9  21 o 52.088  2.2857 28.063  1.6727  27.993  3.1395  28.143  3.5802  52.134  3.0110 52.043  3.4397 0.9054947E-01  4.571419  
1 1 1 0   9  22 o 32.203  1.8478 10.868  0.7938  9.6855  1.8860  11.727  1.3708  30.471  3.0948 33.935  2.0197 -3.463497      3.695523  
1 1 1 0   9  23 o 23.335  1.6172 5.6824  0.5296  4.9607  1.0677  6.3927  1.0509  21.794  2.4496 24.876  2.1122 -3.082512      3.234494  
1 1 1 0   9  24 o 31.367  2.7282 11.419  1.0562  11.424  2.9068  11.417  1.6590  30.104  4.8279 32.631  2.5422 -2.526676      5.456333  
1 1 1 0   9  25 o 18.691  2.6839 4.5593  0.6814  4.3073  1.2668  4.8526  1.4745  18.379  3.5738 19.003  4.0051 -0.6233101     5.367724  
1 1 1 0   9  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   10 0  o 331.969 2.7397 1104.04 12.856  1078.27 25.093  1131.10 26.360  328.009 3.8251 335.929 3.9235 -7.919891      5.479500  
1 1 1 0   10 1  o 148.846 1.4972 221.913 3.1498  218.347 6.3859  225.383 6.2157  147.662 2.1624 150.031 2.0715 -2.368835      2.994447  
1 1 1 0   10 2  o 30.792  1.5159 9.4526  0.6475  9.8586  1.4796  9.1366  1.1514  31.373  2.3581 30.211  1.9056 1.162050       3.031826  
1 1 1 0   10 3  o 107.066 1.5133 114.739 2.2887  113.480 4.4394  116.078 4.7243  106.463 2.0850 107.668 2.1939 -1.205078      3.026592  
1 1 1 0   10 4  f 147.358 1.4685 217.725 3.0066  213.747 6.7030  220.961 5.4520  146.120 2.2936 148.595 1.8345 -2.474716      2.937043  
1 1 1 0   10 5  o 94.065  1.3936 88.088  1.8306  93.335  4.1007  83.856  3.3068  96.578  2.1230 91.551  1.8060 5.027229       2.787266  
1 1 1 0   10 6  o 349.469 1.7158 1222.14 8.4791  1214.09 16.812  1230.32 17.107  348.311 2.4133 350.628 2.4395 -2.316559      3.431537  
1 1 1 0   10 7  o 79.354  1.1421 63.004  1.2813  61.037  2.5588  64.977  2.5664  78.112  1.6379 80.595  1.5922 -2.482597      2.284234  
1 1 1 0   10 8  o 41.928  2.7796 17.571  1.6202  18.031  3.6566  17.206  2.9093  42.410  4.3110 41.445  3.5099 0.9651756      5.559114  
1 1 1 0   10 9  o 52.800  2.2888 28.077  1.6873  26.118  3.6174  29.790  3.1625  51.055  3.5426 54.544  2.8990 -3.488754      4.577558  
1 1 1 0   10 10 o 145.048 2.5772 210.988 4.6594  210.541 13.069  211.235 7.2410  144.837 4.5117 145.258 2.4924 -0.4216309     5.154411  
1 1 1 0   10 11 o 290.497 2.8046 842.726 10.292  863.666 28.492  830.883 16.113  293.023 4.8618 287.971 2.7977 5.052582       5.609275  
1 1 1 0   10 12 o 61.532  1.9361 38.417  1.5298  36.208  4.0081  39.780  2.4740  60.040  3.3378 63.023  1.9628 -2.983505      3.872162  
1 1 1 0   10 13 o 151.977 2.1660 230.072 4.5413  245.892 10.632  218.276 7.9274  156.434 3.3982 147.520 2.6869 8.913773       4.332089  
1 1 1 0   10 14 o 31.126  1.3764 9.8716  0.5824  8.6347  1.3225  10.845  1.0407  29.344  2.2534 32.909  1.5812 -3.565378      2.752848  
1 1 1 0   10 15 o 35.066  1.5856 12.340  0.7849  12.048  1.6119  12.617  1.5297  34.658  2.3254 35.475  2.1560 -0.8167801     3.171141  
1 1 1 0   10 16 o 27.686  1.3880 7.4315  0.5153  9.0813  1.3413  6.4024  0.8367  30.089  2.2289 25.282  1.6548 4.807703       2.776024  
1 1 1 0   10 17 o 56.038  2.0286 31.093  1.3792  33.166  4.1133  30.048  2.0749  57.329  3.5874 54.746  1.8950 2.583344       4.057172  
1 1 1 0   10 18 o 30.536  1.8008 9.6203  0.6683  8.5806  1.8745  10.196  1.0385  29.173  3.2127 31.898  1.6279 -2.724800      3.601613  
1 1 1 0   10 19 o 60.655  1.9476 37.032  1.6649  33.330  3.1328  41.230  3.5530  57.438  2.7271 63.871  2.7814 -6.433193      3.895295  
1 1 1 0   10 20 o 27.017  1.7952 7.4809  0.6453  6.9845  1.5736  7.8260  1.0940  26.174  3.0061 27.859  1.9634 -1.685047      3.590429  
1 1 1 0   10 21 o 32.249  1.5191 10.614  0.6689  10.220  1.5553  10.911  1.1738  31.645  2.4574 32.854  1.7864 -1.208984      3.038138  
1 1 1 0   10 22 o 37.254  1.6701 14.279  0.8766  13.609  1.8076  14.910  1.7021  36.351  2.4864 38.156  2.2304 -1.805824      3.340150  
1 1 1 0   10 23 o 18.131  1.4983 3.2865  0.3527  3.9412  0.9719  2.9136  0.5537  19.372  2.5085 16.889  1.6392 2.483040       2.996622  
1 1 1 0   10 24 o 15.988  1.9553 2.8781  0.4034  2.4855  0.9614  3.1619  0.6951  14.595  3.3607 17.381  1.9995 -2.785705      3.910537  
1 1 1 0   10 25 o 6.1255  1.5193 0.3478  0.1736  0.0667  0.4539  0.5219  0.2812  5.4072  2.3252 6.8438  1.9560 -1.436615      3.038503  
1 1 1 0   10 26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   11 1  o 120.758 1.6454 146.018 2.8094  148.654 5.7054  143.462 5.5347  121.830 2.3415 119.686 2.3122 2.144196       3.290761  
1 1 1 0   11 2  o 200.465 1.4884 403.511 4.1076  393.353 9.3996  411.395 7.2960  198.187 2.3714 202.744 1.7993 -4.556915      2.976765  
1 1 1 0   11 3  o 95.028  1.3804 90.285  1.8440  91.784  3.9581  88.978  3.4523  95.761  2.0667 94.295  1.8306 1.465652       2.760810  
1 1 1 0   11 4  o 65.217  1.0845 42.919  0.8549  41.391  2.4855  43.720  1.3032  64.317  1.9322 66.116  0.9855 -1.798920      2.169034  
1 1 1 0   11 5  o 86.500  1.4340 74.535  1.7355  78.695  3.8521  71.124  3.1587  88.683  2.1718 84.316  1.8731 4.367088       2.867990  
1 1 1 0   11 6  f 88.885  1.2218 79.042  1.5353  82.273  3.0953  75.861  3.0463  90.688  1.7065 87.081  1.7491 3.606773       2.443698  
1 1 1 0   11 7  o 239.654 1.7480 574.797 5.9242  578.368 11.919  571.268 11.779  240.394 2.4790 238.915 2.4651 1.479126       3.495995  
1 1 1 0   11 8  o 234.186 2.0036 549.226 6.5107  547.288 14.652  550.776 11.717  233.785 3.1337 234.586 2.4974 -0.8011780     4.007131  
1 1 1 0   11 9  o 181.769 2.1099 330.593 5.3497  333.804 11.868  327.958 9.7403  182.548 3.2506 180.990 2.6908 1.557220       4.219853  
1 1 1 0   11 10 o 62.619  2.4416 40.313  1.6717  36.885  5.4707  41.822  2.4073  60.593  4.5143 64.644  1.8620 -4.051537      4.883225  
1 1 1 0   11 11 o 218.976 2.4942 479.311 6.7566  487.496 19.289  474.898 10.399  220.204 4.3798 217.748 2.3879 2.455734       4.988467  
1 1 1 0   11 12 o 119.815 1.8726 143.996 3.1694  143.354 6.5103  144.606 6.1760  119.545 2.7230 120.086 2.5715 -0.5411606     3.745260  
1 1 1 0   11 13 o 51.921  1.6834 26.840  1.2136  28.759  2.7850  25.357  2.1509  53.541  2.6008 50.301  2.1381 3.240341       3.366848  
1 1 1 0   11 14 o 212.814 2.7108 456.776 7.9139  454.701 18.409  458.341 13.881  212.153 4.3387 213.476 3.2513 -1.322693      5.421694  
1 1 1 0   11 15 o 69.233  2.0904 48.156  2.0446  48.128  4.1980  48.183  3.9859  69.204  3.0331 69.261  2.8775 -0.5669403E-01 4.180812  
1 1 1 0   11 16 o 29.589  1.4607 8.8024  0.6088  8.1090  1.2380  9.4734  1.1979  28.435  2.1769 30.743  1.9483 -2.308226      2.921443  
1 1 1 0   11 17 o 145.375 3.6154 215.249 6.2419  215.955 18.763  214.897 9.3536  144.712 6.4829 146.038 3.2025 -1.326309      7.230730  
1 1 1 0   11 18 f 130.095 3.9605 176.193 6.1171  167.142 18.014  180.847 9.2624  126.430 7.1241 133.760 3.4623 -7.330040      7.920929  
1 1 1 0   11 19 o 86.087  2.8264 75.280  3.2332  78.439  8.1957  73.221  5.3396  87.202  4.6993 84.973  3.1419 2.228836       5.652879  
1 1 1 0   11 20 o 95.285  4.0485 97.811  5.4224  93.877  11.357  101.406 10.377  92.989  6.1066 97.582  5.3171 -4.592911      8.097052  
1 1 1 0   11 21 o 9.3823  1.6868 0.9319  0.2243  0.9060  0.4412  0.9588  0.4564  9.2521  2.3731 9.5125  2.3978 -0.2604141     3.373618  
1 1 1 0   11 22 o 36.461  1.9847 14.079  0.9458  12.932  2.3594  14.846  1.5785  34.851  3.3850 38.071  2.0731 -3.220818      3.969339  
1 1 1 0   11 23 o 8.7748  1.8654 0.8239  0.2474  0.7507  0.5968  0.8758  0.4225  8.5662  2.9125 8.9835  2.3317 -0.4172602     3.730851  
1 1 1 0   11 24 o 28.737  2.3668 9.5838  0.9148  8.6034  2.1013  10.340  1.6203  26.708  3.9337 30.766  2.6332 -4.057930      4.733689  
1 1 1 0   11 25 o 15.008  1.8680 2.6114  0.3855  2.1978  0.6986  3.1207  0.8603  13.607  2.6621 16.409  2.6213 -2.802007      3.736034  
1 1 1 0   11 26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   12 0  o 117.408 1.9736 136.888 3.2507  122.864 5.9236  153.943 7.2039  110.800 2.6731 124.016 2.9044 -13.21536      3.947296  
1 1 1 0   12 1  o 109.560 1.4985 120.128 2.3169  119.620 4.4584  120.678 4.8234  109.323 2.0391 109.798 2.1965 -0.4747238     2.997087  
1 1 1 0   12 2  o 115.852 1.4262 133.421 2.2231  139.249 5.5081  129.477 3.7275  117.945 2.3350 113.760 1.6383 4.184647       2.852446  
1 1 1 0   12 3  o 38.487  1.1599 14.600  0.5889  15.841  1.5378  13.830  0.9545  39.790  1.9324 37.183  1.2835 2.606537       2.319799  
1 1 1 0   12 4  f 99.032  1.2375 98.094  1.7147  98.331  3.7480  97.894  3.1606  99.139  1.8903 98.925  1.5975 0.2139053      2.474903  
1 1 1 0   12 5  o 174.822 1.7031 306.323 4.1514  300.917 9.1404  310.821 7.6057  173.395 2.6357 176.250 2.1576 -2.855560      3.406244  
1 1 1 0   12 6  o 190.753 1.5846 362.418 4.1918  349.721 7.4449  378.780 9.5933  186.960 1.9910 194.546 2.4656 -7.585800      3.169101  
1 1 1 0   12 7  o 45.073  2.0950 20.340  1.3325  18.351  2.5998  22.431  2.7335  42.812  3.0364 47.335  2.8875 -4.522808      4.190097  
1 1 1 0   12 8  o 237.889 1.9380 563.661 6.3691  589.678 14.759  543.911 11.204  242.661 3.0410 233.116 2.4031 9.545364       3.875925  
1 1 1 0   12 9  f 283.214 2.1930 801.917 8.6522  817.621 19.349  789.215 15.651  285.674 3.3865 280.753 2.7873 4.921967       4.386055  
1 1 1 0   12 10 o 189.958 2.4237 360.382 6.0974  369.081 15.517  354.752 10.044  191.731 4.0466 188.185 2.6687 3.546326       4.847387  
1 1 1 0   12 11 o 75.125  2.4144 56.460  2.5184  54.887  4.4968  58.462  5.7243  73.970  3.0396 76.279  3.7522 -2.308800      4.828875  
1 1 1 0   12 12 o 41.734  1.4549 17.379  0.8557  19.172  1.8293  15.804  1.6076  43.746  2.0909 39.721  2.0236 4.024971       2.909724  
1 1 1 0   12 13 o 52.512  1.6106 27.676  1.1906  27.229  2.5057  28.080  2.2686  52.099  2.4047 52.924  2.1433 -0.8244629     3.221220  
1 1 1 0   12 14 o 133.618 2.5742 180.281 4.4517  178.043 11.678  181.661 7.1942  132.721 4.3993 134.514 2.6741 -1.793701      5.148313  
1 1 1 0   12 15 o 41.195  1.3277 16.950  0.7634  16.454  1.3841  17.560  1.7025  40.532  1.7074 41.859  2.0337 -1.326988      2.655376  
1 1 1 0   12 16 o 97.826  2.4505 96.440  3.3791  95.251  7.0572  97.533  6.4835  97.213  3.6298 98.439  3.2932 -1.225731      4.901036  
1 1 1 0   12 17 o 73.658  2.1594 54.318  2.1366  56.463  5.3014  52.871  3.5791  74.776  3.5448 72.540  2.4670 2.236069       4.318787  
1 1 1 0   12 18 o 41.453  1.6067 17.021  0.8705  18.414  2.3102  16.179  1.3968  42.746  2.7022 40.159  1.7391 2.587078       3.213469  
1 1 1 0   12 19 o 107.404 4.5569 123.493 6.8463  116.738 14.584  129.470 12.904  104.007 7.0111 110.800 5.8230 -6.793083      9.113887  
1 1 1 0   12 20 o 57.421  2.5406 34.387  2.0210  30.629  4.3613  37.632  3.7663  54.238  4.0205 60.604  3.1073 -6.365578      5.081290  
1 1 1 0   12 21 o 45.516  3.1886 21.748  1.4948  23.618  5.4363  21.038  2.0617  45.608  5.9598 45.424  2.2694 0.1846428      6.377245  
1 1 1 0   12 22 o 42.455  2.5899 19.421  1.3533  19.913  3.8358  19.153  2.0909  41.942  4.5728 42.969  2.4331 -1.026745      5.179759  
1 1 1 0   12 23 o 18.070  1.8573 3.5613  0.4468  2.5225  0.8786  4.6360  0.9090  15.050  3.0255 21.089  2.1552 -6.039321      3.714624  
1 1 1 0   12 24 o 4.4959  1.3733 -0.0021 0.1539  0.0738  0.3684  -0.0565 0.2644  5.0691  2.1334 3.9228  1.7299 1.146382       2.746651  
1 1 1 0   12 25 f 7.9447  1.9045 0.7233  0.2439  0.7492  0.6576  0.7081  0.3878  8.0851  3.0226 7.8044  2.3180 0.2806268      3.809100  
1 1 1 0   13 1  o 126.563 1.5298 160.248 2.7320  159.131 5.2497  161.461 5.6966  126.106 2.0814 127.019 2.2424 -0.9131088     3.059536  
1 1 1 0   13 2  o 266.781 1.6664 711.856 6.1901  716.357 13.810  708.200 11.219  267.524 2.5810 266.038 2.1085 1.486267       3.332811  
1 1 1 0   13 3  o 241.976 1.5461 586.806 5.2272  575.496 11.408  596.372 9.6479  239.807 2.3786 244.146 1.9759 -4.338394      3.092174  
1 1 1 0   13 4  o 60.363  1.0591 36.102  0.8716  38.658  2.1091  34.302  1.4855  62.164  1.6964 58.562  1.2683 3.602303       2.118134  
1 1 1 0   13 5  o 81.923  1.2877 66.870  1.4701  69.861  3.3078  64.477  2.6460  83.562  1.9792 80.284  1.6479 3.278267       2.575477  
1 1 1 0   13 6  o 261.108 2.6660 682.693 8.7884  684.529 24.191  681.645 13.803  261.256 4.6298 260.960 2.6446 0.2960510      5.331927  
1 1 1 0   13 7  o 109.444 1.9851 121.039 2.9695  112.157 6.8035  127.919 5.2694  105.829 3.2144 113.059 2.3304 -7.230255      3.970245  
1 1 1 0   13 8  o 274.172 2.1169 752.574 8.0877  755.003 17.973  750.587 14.704  274.535 3.2734 273.809 2.6851 0.7266846      4.233824  
1 1 1 0   13 9  o 247.434 2.6586 614.392 8.3114  612.699 22.805  615.363 13.077  246.982 4.6168 247.886 2.6378 -0.9042664     5.317233  
1 1 1 0   13 10 o 92.292  2.4906 86.765  2.4787  82.297  8.3521  88.651  3.5248  90.472  4.6159 94.113  1.8727 -3.640724      4.981265  
1 1 1 0   13 11 o 128.355 2.5951 165.345 4.2063  166.714 11.587  164.565 6.6034  128.597 4.5051 128.113 2.5772 0.4840851      5.190187  
1 1 1 0   13 12 o 143.587 1.9354 206.973 3.8937  204.611 8.4178  209.006 7.2449  142.789 2.9476 144.385 2.5089 -1.595840      3.870777  
1 1 1 0   13 13 o 59.689  1.7579 35.751  1.4838  35.891  2.9576  35.610  2.9777  59.807  2.4726 59.570  2.4994 0.2370682      3.515767  
1 1 1 0   13 14 o 56.118  1.6322 31.687  1.2081  31.121  3.0570  32.057  1.9976  55.668  2.7458 56.569  1.7656 -0.9011040     3.264469  
1 1 1 0   13 15 o 96.139  1.7932 92.698  2.4097  93.589  5.3012  91.955  4.4179  96.531  2.7458 95.746  2.3071 0.7855377      3.586410  
1 1 1 0   13 16 o 65.155  1.8161 42.631  1.6730  42.327  3.3812  42.929  3.3115  64.921  2.6041 65.389  2.5322 -0.4676437     3.632221  
1 1 1 0   13 17 o 48.259  1.3658 23.348  0.9316  22.262  1.8243  24.483  1.9039  47.112  1.9362 49.407  1.9267 -2.294933      2.731514  
1 1 1 0   13 18 o 44.231  2.3589 20.329  1.1049  18.644  3.7534  21.032  1.5658  42.682  4.3969 45.780  1.7101 -3.097569      4.717724  
1 1 1 0   13 19 o 59.517  3.2471 37.317  2.4757  34.865  6.4417  38.847  4.0210  57.334  5.6177 61.701  3.2585 -4.366993      6.494288  
1 1 1 0   13 20 o 23.830  1.7983 0.0000  0.0000  ?       ?       5.7318  0.8571  ?       ?      23.830  1.7983 ?              ?         
1 1 1 0   13 21 o 65.223  2.9073 45.683  2.5080  46.371  6.3103  45.229  4.1622  64.677  4.8783 65.768  3.1643 -1.090385      5.814675  
1 1 1 0   13 22 o 16.151  1.4726 2.5942  0.3054  3.0600  0.8549  2.3353  0.4752  17.143  2.4934 15.159  1.5674 1.984078       2.945151  
1 1 1 0   13 23 o 20.701  1.5287 4.5415  0.4361  3.8893  0.9380  5.1083  0.8152  19.165  2.4471 22.237  1.8329 -3.072046      3.057435  
1 1 1 0   13 24 o 10.442  1.8686 1.2451  0.2640  1.2410  0.6914  1.2476  0.4270  10.228  3.1066 10.656  2.0775 -0.4284344     3.737269  
1 1 1 0   13 25 o 11.439  3.5182 0.0000  0.0000  ?       ?       1.8252  0.8829  ?       ?      11.439  3.5182 ?              ?         
1 1 1 0   14 0  o 185.667 2.6112 344.987 6.8554  341.091 13.534  348.986 13.893  184.606 3.6655 186.728 3.7200 -2.121796      5.222494  
1 1 1 0   14 1  o 52.619  1.2117 27.723  0.8984  24.400  1.7558  31.206  1.8400  49.386  1.7776 55.853  1.6472 -6.466541      2.423439  
1 1 1 0   14 2  o 265.266 1.7767 704.433 6.6621  683.826 13.367  724.907 13.282  261.393 2.5569 269.138 2.4674 -7.744690      3.553320  
1 1 1 0   14 3  o 370.204 2.1779 1371.96 11.401  1354.89 22.516  1389.48 23.095  367.874 3.0602 372.534 3.0997 -4.660431      4.355795  
1 1 1 0   14 4  o 237.143 1.5444 561.887 5.0789  569.924 11.519  555.548 9.0846  238.642 2.4134 235.645 1.9276 2.997253       3.088702  
1 1 1 0   14 5  o 160.438 1.4850 257.550 3.3690  251.798 6.6945  263.377 6.7823  158.634 2.1100 162.241 2.0902 -3.607407      2.970041  
1 1 1 0   14 6  o 83.587  1.6796 69.917  1.9746  69.861  3.7230  69.980  4.2048  83.555  2.2279 83.618  2.5143 -0.6362152E-01 3.359289  
1 1 1 0   14 7  o 182.946 1.8572 335.045 4.8049  338.689 9.6718  331.448 9.5486  183.934 2.6291 181.958 2.6239 1.976440       3.714438  
1 1 1 0   14 8  o 275.166 2.1318 759.553 8.2033  743.381 17.824  773.342 15.198  272.411 3.2715 277.920 2.7343 -5.508667      4.263672  
1 1 1 0   14 9  o 213.646 1.8660 457.435 5.5803  454.664 12.141  459.792 10.326  213.017 2.8498 214.275 2.4096 -1.258408      3.732005  
1 1 1 0   14 10 o 130.141 2.7079 171.327 4.1738  166.612 12.516  173.686 6.2620  128.607 4.8659 131.675 2.3778 -3.067642      5.415836  
1 1 1 0   14 11 o 151.362 2.2208 230.083 4.7440  229.140 9.8383  230.960 9.1618  151.039 3.2569 151.684 3.0200 -0.6456757     4.441598  
1 1 1 0   14 12 o 39.802  1.3972 15.978  0.7656  15.054  1.7303  16.711  1.3731  38.752  2.2325 40.852  1.6806 -2.099121      2.794382  
1 1 1 0   14 13 o 62.754  2.0282 39.554  1.7960  39.456  3.4564  39.659  3.7385  62.685  2.7570 62.824  2.9754 -0.1390305     4.056362  
1 1 1 0   14 14 o 71.766  2.0903 51.878  2.1131  48.573  4.3339  55.024  4.1236  69.510  3.1175 74.022  2.7854 -4.511436      4.180552  
1 1 1 0   14 15 o 97.566  2.5169 95.980  3.1121  95.763  8.4895  96.105  4.9132  97.289  4.3630 97.843  2.5107 -0.5544586     5.033871  
1 1 1 0   14 16 o 65.059  1.6391 42.473  1.4793  42.607  3.3389  42.366  2.6561  65.124  2.5635 64.994  2.0434 0.1299133      3.278288  
1 1 1 0   14 17 o 34.011  1.1730 11.618  0.5606  11.175  1.1824  12.018  1.0661  33.388  1.7707 34.635  1.5391 -1.246433      2.346085  
1 1 1 0   14 18 o 23.529  1.3779 5.5554  0.4566  5.7360  0.9725  5.3956  0.8609  23.884  2.0359 23.175  1.8573 0.7087021      2.755873  
1 1 1 0   14 19 o 70.468  2.9509 51.347  2.9165  50.008  5.3933  52.922  6.3509  69.641  3.8723 71.295  4.4540 -1.653702      5.901870  
1 1 1 0   14 20 o 30.057  1.6801 9.2368  0.6225  9.0700  1.7603  9.3280  0.9631  29.696  2.9639 30.418  1.5830 -0.7221088     3.360122  
1 1 1 0   14 21 o 40.194  2.0641 16.961  1.0639  16.027  2.7755  17.542  1.7251  38.914  3.5662 41.474  2.0797 -2.559807      4.128270  
1 1 1 0   14 22 o 28.665  1.8110 8.6190  0.7301  7.9499  1.4982  9.2550  1.4241  27.493  2.7247 29.836  2.3865 -2.342365      3.622051  
1 1 1 0   14 23 o 16.779  1.9951 3.1655  0.4299  2.7215  1.0258  3.4860  0.7402  15.294  3.4375 18.265  2.0262 -2.970279      3.990204  
1 1 1 0   14 24 o 13.998  1.7612 2.3606  0.3204  1.2595  0.6840  3.3309  0.6027  10.204  3.0883 17.791  1.6939 -7.587805      3.522305  
1 1 1 0   14 25 o 5.6783  1.6439 0.2315  0.2115  0.1233  0.4787  0.3171  0.3789  5.5329  2.3836 5.8237  2.2645 -0.2907939     3.287803  
1 1 1 0   15 1  o 122.109 1.5751 149.454 2.6975  152.766 5.0613  145.674 5.7758  123.566 2.0480 120.652 2.3936 2.914040       3.150174  
1 1 1 0   15 2  o 82.596  1.1057 68.355  1.2879  65.188  2.6422  71.368  2.5126  80.725  1.6365 84.468  1.4873 -3.742355      2.211408  
1 1 1 0   15 3  o 122.438 1.4926 150.607 2.5243  145.044 5.6953  155.036 4.5339  120.390 2.3654 124.487 1.8211 -4.096336      2.985152  
1 1 1 0   15 4  o 223.278 1.7063 498.126 5.2906  506.116 11.950  491.779 9.4937  224.863 2.6572 221.692 2.1412 3.170532       3.412540  
1 1 1 0   15 5  o 165.342 1.5215 273.547 3.5577  277.470 7.1460  269.657 7.0849  166.523 2.1457 164.161 2.1579 2.361832       3.043096  
1 1 1 0   15 6  o 225.623 1.5674 509.362 5.0000  503.324 9.8515  515.585 10.153  224.267 2.1964 226.979 2.2366 -2.712067      3.134706  
1 1 1 0   15 7  o 105.889 1.7745 111.958 2.5303  113.790 6.2051  110.696 4.2724  106.601 2.9104 105.177 2.0311 1.423195       3.549062  
1 1 1 0   15 8  o 101.523 2.0401 103.255 2.9136  103.330 6.1956  103.188 5.5002  101.547 3.0506 101.499 2.7095 0.4747009E-01  4.080147  
1 1 1 0   15 9  o 291.566 2.7725 853.323 10.278  853.874 27.936  853.002 16.261  291.359 4.7940 291.773 2.7866 -0.4140625     5.545030  
1 1 1 0   15 10 o 115.496 1.6048 133.872 2.5980  130.829 5.5841  136.520 4.8585  114.249 2.4438 116.744 2.0808 -2.495056      3.209686  
1 1 1 0   15 11 o 64.041  1.7428 39.975  1.4844  35.713  2.3982  46.897  3.8956  59.712  2.0082 68.370  2.8489 -8.657784      3.485569  
1 1 1 0   15 12 o 42.430  1.3702 18.102  0.7950  17.623  1.8517  18.463  1.3932  41.923  2.2085 42.937  1.6224 -1.013863      2.740340  
1 1 1 0   15 13 o 26.504  1.4479 7.0720  0.5381  6.5755  1.1310  7.5228  1.0265  25.608  2.2083 27.401  1.8732 -1.792995      2.895746  
1 1 1 0   15 14 o 58.967  2.0902 35.208  1.7007  32.662  3.7939  37.276  3.0824  56.984  3.3289 60.951  2.5286 -3.966850      4.180353  
1 1 1 0   15 15 o 9.7907  1.3087 0.9669  0.1759  0.6953  0.3170  1.3057  0.3954  8.1652  1.9624 11.416  1.7320 -3.250983      2.617412  
1 1 1 0   15 16 o 105.166 2.5036 112.505 3.6416  103.991 8.0479  119.541 6.6510  101.377 3.9693 108.954 3.0522 -7.576958      5.007137  
1 1 1 0   15 17 o 101.840 3.1259 104.705 4.0514  108.797 11.100  102.354 6.3801  102.966 5.3900 100.715 3.1674 2.250114       6.251759  
1 1 1 0   15 18 o 62.895  2.2317 39.068  1.8739  45.677  4.8693  34.933  3.0461  66.964  3.6358 58.827  2.5890 8.136761       4.463428  
1 1 1 0   15 19 o 20.271  1.7980 4.2142  0.4632  3.9869  1.2336  4.3509  0.7417  19.755  3.1222 20.786  1.7842 -1.030474      3.596033  
1 1 1 0   15 20 o 70.312  4.5290 56.839  4.3747  50.854  9.5676  61.880  8.0600  65.582  7.2944 75.042  5.3703 -9.460388      9.058097  
1 1 1 0   15 21 o 53.270  2.5893 30.361  1.9235  27.887  4.0968  32.550  3.6258  50.878  4.0261 55.662  3.2569 -4.784367      5.178564  
1 1 1 0   15 22 o 6.4001  1.6957 0.3286  0.1926  0.3872  0.5294  0.2951  0.3027  7.0420  2.6911 5.7581  2.0640 1.283972       3.391476  
1 1 1 0   15 23 o 23.455  2.2849 6.3813  0.6656  5.0910  1.5959  7.3045  1.1418  20.568  4.0231 26.341  2.1674 -5.773415      4.569789  
1 1 1 0   15 24 o 17.459  2.6424 3.9835  0.6342  3.5579  1.2575  4.4165  1.2794  16.282  3.9060 18.636  3.5598 -2.354599      5.284791  
1 1 1 0   15 25 o 8.5019  1.8841 0.9197  0.2508  0.9139  0.4567  0.9269  0.5563  8.5525  2.5084 8.4513  2.8119 0.1012096      3.768168  
1 1 1 0   16 0  o 116.978 2.2690 136.926 3.7533  139.491 7.5559  134.394 7.4581  118.067 3.1999 115.889 3.2178 2.177528       4.537961  
1 1 1 0   16 1  o 377.982 2.2087 1430.46 11.806  1443.75 23.824  1417.40 23.402  379.720 3.1370 376.243 3.1100 3.477539       4.417322  
1 1 1 0   16 2  o 55.953  1.3114 30.979  1.0115  33.948  2.3903  28.801  1.7534  58.248  2.0518 53.657  1.6339 4.590981       2.622892  
1 1 1 0   16 3  o 113.196 1.7882 128.267 2.8618  124.613 5.7179  131.928 5.7293  111.580 2.5622 114.811 2.4951 -3.230949      3.576381  
1 1 1 0   16 4  o 272.739 2.6178 734.326 8.9569  784.517 25.415  707.010 13.832  279.703 4.5432 265.775 2.6021 13.92773       5.235583  
1 1 1 0   16 5  o 57.366  1.5034 32.926  1.2191  33.235  2.4859  32.628  2.3925  57.630  2.1568 57.103  2.0949 0.5270576      3.006711  
1 1 1 0   16 6  f 200.281 1.6171 400.973 4.5612  392.490 8.6090  410.533 9.7010  198.038 2.1736 202.523 2.3950 -4.484360      3.234286  
1 1 1 0   16 7  o 114.672 2.1173 131.684 3.4125  132.287 7.3036  131.155 6.4053  114.906 3.1781 114.438 2.7986 0.4680405      4.234644  
1 1 1 0   16 8  o 117.443 1.4552 138.119 2.4158  134.114 4.8533  142.089 4.8100  115.745 2.0965 119.142 2.0186 -3.396385      2.910353  
1 1 1 0   16 9  o 99.115  2.1619 99.497  2.6453  95.282  7.4283  101.827 4.1084  97.386  3.8138 100.843 2.0371 -3.456223      4.323758  
1 1 1 0   16 10 o 131.777 2.0292 174.179 3.6945  174.836 8.4472  173.668 6.5665  131.943 3.2011 131.612 2.4946 0.3308105      4.058361  
1 1 1 0   16 11 o 109.220 1.8624 119.818 2.8641  116.722 5.9973  122.648 5.4822  107.849 2.7804 110.592 2.4786 -2.743706      3.724790  
1 1 1 0   16 12 f 64.517  1.8581 41.373  1.6296  44.325  3.9719  39.320  2.7634  66.413  2.9903 62.622  2.2064 3.791359       3.716196  
1 1 1 0   16 13 o 12.302  1.4018 1.5478  0.2341  1.4655  0.5109  1.6174  0.4319  11.897  2.2298 12.708  1.6994 -0.8107729     2.803557  
1 1 1 0   16 14 o 110.198 2.1896 122.398 3.1632  120.823 8.1076  123.406 5.1868  109.485 3.7026 110.912 2.3382 -1.427589      4.379143  
1 1 1 0   16 15 o 105.361 2.1985 111.815 3.2657  108.125 6.7537  115.269 6.3233  103.645 3.2581 107.076 2.9527 -3.431320      4.396976  
1 1 1 0   16 16 o 12.202  1.5042 1.6057  0.2387  1.0452  0.5233  2.0757  0.4389  10.009  2.5936 14.394  1.5244 -4.384546      3.008452  
1 1 1 0   16 17 o 82.523  2.0813 68.969  2.4131  65.094  5.0507  72.515  4.6210  80.239  3.1473 84.806  2.7245 -4.566345      4.162676  
1 1 1 0   16 18 o 18.448  1.5261 3.4446  0.3947  3.2019  0.8304  3.6645  0.7521  17.815  2.3306 19.082  1.9707 -1.267452      3.052162  
1 1 1 0   16 19 o 36.128  1.8998 13.667  0.9106  11.249  2.1251  15.479  1.5933  33.116  3.2085 39.141  2.0354 -6.025051      3.799664  
1 1 1 0   16 20 o 46.242  2.3315 22.263  1.5156  19.033  2.9590  25.655  3.1071  42.706  3.4644 49.778  3.1210 -7.071785      4.662903  
1 1 1 0   16 21 o 41.557  2.5439 19.022  1.4078  15.743  3.2270  21.559  2.4973  37.686  4.2814 45.427  2.7487 -7.741016      5.087844  
1 1 1 0   16 22 o 37.722  2.7707 16.303  1.4057  14.505  3.2248  17.692  2.4920  35.009  4.6056 40.434  3.0815 -5.424248      5.541432  
1 1 1 0   16 23 o 13.794  2.2055 2.1616  0.4120  1.7618  0.7121  2.7102  0.9773  12.391  2.9183 15.197  3.3076 -2.805482      4.411018  
1 1 1 0   16 24 o 8.4815  1.7626 0.8336  0.2233  1.0124  0.5023  0.6905  0.4019  9.2166  2.6080 7.7463  2.3719 1.470246       3.525290  
1 1 1 0   16 25 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   17 1  o 358.330 1.8592 1285.15 9.4211  1276.43 18.689  1294.01 18.997  357.107 2.6168 359.553 2.6418 -2.446472      3.718418  
1 1 1 0   17 2  o 187.345 1.6148 350.935 4.1740  353.523 9.5978  348.942 7.3863  187.940 2.5534 186.751 1.9776 1.188980       3.229675  
1 1 1 0   17 3  o 244.650 1.9680 599.120 6.7042  599.784 14.929  598.579 12.169  244.747 3.0499 244.554 2.4879 0.1933594      3.935973  
1 1 1 0   17 4  o 134.326 1.7380 180.924 3.2775  175.861 6.9763  185.410 6.1815  132.542 2.6318 136.111 2.2708 -3.569336      3.475997  
1 1 1 0   17 5  o 61.106  1.5469 37.228  1.2850  36.512  2.1986  38.234  3.0926  60.410  1.8197 61.803  2.5020 -1.393150      3.093794  
1 1 1 0   17 6  o 223.279 1.7493 498.786 5.4444  502.047 12.099  496.119 9.8990  223.919 2.7016 222.639 2.2231 1.279343       3.498672  
1 1 1 0   17 7  o 250.339 1.8913 628.461 6.6269  619.580 14.380  636.053 12.291  248.660 2.8915 252.018 2.4385 -3.358200      3.782521  
1 1 1 0   17 8  o 41.264  1.3997 16.989  0.8118  17.926  1.7610  16.188  1.5060  42.313  2.0810 40.214  1.8725 2.098949       2.799383  
1 1 1 0   17 9  o 114.887 1.9290 133.302 2.7853  129.079 7.6334  135.729 4.3856  113.354 3.3670 116.420 1.8835 -3.065125      3.858057  
1 1 1 0   17 10 o 14.246  1.2182 2.0511  0.2422  1.7493  0.4989  2.3358  0.4708  13.217  1.8873 15.276  1.5409 -2.059551      2.436407  
1 1 1 0   17 11 o 50.609  1.6237 25.587  1.1566  22.068  2.1757  29.581  2.4692  46.907  2.3192 54.311  2.2732 -7.404514      3.247480  
1 1 1 0   17 12 o 125.231 1.6665 157.046 2.8899  159.501 6.5869  155.128 5.1488  126.057 2.6127 124.404 2.0694 1.653343       3.332931  
1 1 1 0   17 13 o 99.012  1.5484 99.296  1.9620  94.317  5.1849  102.327 3.1565  96.932  2.6745 101.091 1.5612 -4.158798      3.096815  
1 1 1 0   17 14 o 15.769  1.3067 2.5232  0.2863  2.0541  0.5859  2.9714  0.5598  14.314  2.0466 17.224  1.6251 -2.909958      2.613316  
1 1 1 0   17 15 o 90.480  2.1492 82.721  2.5610  80.902  6.4858  83.907  4.2321  89.531  3.6221 91.428  2.3144 -1.896469      4.298400  
1 1 1 0   17 16 o 91.097  2.2505 83.642  2.8994  83.486  5.7945  83.798  5.8030  91.011  3.1834 91.182  3.1821 -0.1704559     4.501090  
1 1 1 0   17 17 o 18.101  1.3683 3.3091  0.3434  3.1415  0.7612  3.4469  0.6257  17.671  2.1536 18.532  1.6883 -0.8602142     2.736513  
1 1 1 0   17 18 o 13.986  1.5195 1.9525  0.2976  1.6361  0.5379  2.3442  0.6659  12.734  2.1120 15.238  2.1851 -2.503861      3.038965  
1 1 1 0   17 19 f 49.989  2.1599 25.877  1.4800  24.177  3.3637  27.213  2.6428  48.310  3.4814 51.667  2.5575 -3.357300      4.319828  
1 1 1 0   17 20 o 38.862  2.1192 15.883  1.1409  12.178  2.2587  19.665  2.3055  34.060  3.3158 43.663  2.6401 -9.602154      4.238471  
1 1 1 0   17 21 o 16.148  1.9348 2.8381  0.3869  2.5288  1.0045  3.0318  0.6291  15.072  3.4114 17.224  1.8263 -2.152593      3.869523  
1 1 1 0   17 22 o 6.6311  1.6343 0.4119  0.1894  0.5573  0.4046  0.2840  0.3559  7.3505  2.3981 5.9117  2.2210 1.438867       3.268646  
1 1 1 0   17 23 o 6.3963  1.7607 0.2983  0.2317  0.0789  0.5827  0.4431  0.3847  6.1446  2.6380 6.6481  2.3325 -0.5035338     3.521306  
1 1 1 0   17 24 o 21.303  3.4946 7.3083  1.0292  8.0085  2.2058  6.6959  1.9293  21.995  5.1078 20.612  4.7707 1.383139       6.989275  
1 1 1 0   18 0  f 132.979 2.2236 173.805 3.8580  163.694 6.1605  190.747 10.322  127.916 2.4080 138.041 3.7388 -10.12532      4.447145  
1 1 1 0   18 1  o 216.693 1.8800 470.824 5.6315  463.669 12.776  476.464 10.070  215.190 2.9686 218.195 2.3076 -3.004898      3.760026  
1 1 1 0   18 2  o 112.387 1.7661 124.414 2.4846  133.613 7.0872  119.449 3.8257  115.507 3.0678 109.267 1.7506 6.240532       3.532199  
1 1 1 0   18 3  o 53.870  1.4071 28.872  1.0477  30.375  2.4283  27.732  1.8429  55.092  2.2038 52.648  1.7502 2.443943       2.814288  
1 1 1 0   18 4  o 240.197 2.5617 577.070 8.2492  583.901 20.393  572.429 13.853  241.298 4.2256 239.095 2.8970 2.202789       5.123310  
1 1 1 0   18 5  o 195.903 1.4381 383.400 3.9559  374.596 7.3490  393.665 8.5679  193.481 1.8992 198.325 2.1601 -4.844269      2.876226  
1 1 1 0   18 6  o 109.155 1.3460 119.535 2.0658  114.338 4.3321  124.271 3.9488  106.876 2.0267 111.434 1.7718 -4.558655      2.691976  
1 1 1 0   18 7  o 128.995 2.0336 166.904 3.6902  164.208 7.8011  169.324 7.0027  127.989 3.0476 130.002 2.6933 -2.012550      4.067139  
1 1 1 0   18 8  o 87.604  1.5489 77.084  1.8606  75.444  4.3106  78.329  3.2737  86.760  2.4842 88.448  1.8506 -1.687897      3.097760  
1 1 1 0   18 9  o 87.676  1.6092 77.526  1.9590  72.320  4.2928  81.897  3.6035  84.929  2.5273 90.423  1.9926 -5.493668      3.218326  
1 1 1 0   18 10 o 11.213  1.0638 1.2398  0.1599  1.3597  0.4054  1.1618  0.2639  11.652  1.7396 10.775  1.2248 0.8772726      2.127543  
1 1 1 0   18 11 o 63.126  1.6850 39.854  1.4927  38.363  2.7557  41.617  3.2569  61.853  2.2276 64.398  2.5287 -2.544624      3.369967  
1 1 1 0   18 12 o 103.445 1.7685 108.078 2.4573  111.252 4.1917  103.581 5.9389  105.359 1.9892 101.531 2.9247 3.828316       3.537092  
1 1 1 0   18 13 o 52.517  1.5280 27.838  1.1069  26.141  2.4838  29.203  1.9968  51.045  2.4329 53.988  1.8493 -2.943222      3.055980  
1 1 1 0   18 14 o 33.803  1.3830 11.428  0.6525  11.711  1.4508  11.197  1.1856  34.175  2.1226 33.430  1.7733 0.7446709      2.765905  
1 1 1 0   18 15 o 92.638  1.9704 86.243  2.5646  85.067  4.7916  87.597  5.5178  91.994  2.6043 93.282  2.9576 -1.288452      3.940786  
1 1 1 0   18 16 o 68.304  1.8641 46.871  1.7974  44.603  3.4364  49.358  3.7684  66.584  2.5805 70.025  2.6908 -3.440979      3.728178  
1 1 1 0   18 17 o 6.4728  1.5566 0.3765  0.1721  0.2342  0.4170  0.4765  0.2931  6.1135  2.3759 6.8320  2.0116 -0.7185626     3.113119  
1 1 1 0   18 18 o 7.8159  1.5796 0.6247  0.1833  0.4995  0.3388  0.7724  0.3994  7.0426  2.1821 8.5892  2.2845 -1.546659      3.159218  
1 1 1 0   18 19 f 7.6281  1.7917 0.5534  0.2153  0.5570  0.5708  0.5513  0.3457  7.9318  2.8353 7.3245  2.1914 0.6072879      3.583451  
1 1 1 0   18 20 o 38.641  2.3966 15.720  1.3074  15.178  2.6632  16.243  2.5683  37.916  3.5120 39.367  3.2620 -1.450760      4.793180  
1 1 1 0   18 21 o 18.518  2.1221 3.7274  0.5241  3.3795  1.1727  4.0084  0.9475  17.410  3.4910 19.626  2.4138 -2.216055      4.244254  
1 1 1 0   18 22 f 16.673  1.8707 3.0044  0.3832  3.0996  1.0427  2.9492  0.6059  16.464  3.2830 16.883  1.7944 -0.4189510     3.741407  
1 1 1 0   18 23 o 15.738  2.2008 2.9774  0.4654  2.5125  1.0502  3.3475  0.8360  14.022  3.6932 17.454  2.3947 -3.432366      4.401586  
1 1 1 0   18 24 o 9.3436  1.8860 1.0760  0.2545  1.1010  0.6460  1.0597  0.4200  9.2056  3.0301 9.4815  2.2464 -0.2759809     3.772022  
1 1 1 0   19 1  o 107.870 1.6290 117.186 2.2907  113.313 5.8970  119.646 3.7458  106.383 2.7716 109.357 1.7126 -2.974182      3.258038  
1 1 1 0   19 2  o 95.014  0.9631 90.400  1.2793  89.188  2.7909  91.426  2.3619  94.423  1.4779 95.605  1.2352 -1.182526      1.926117  
1 1 1 0   19 3  o 78.092  1.2644 59.469  1.2211  55.943  1.8502  66.312  3.5908  74.785  1.2370 81.399  2.2057 -6.614182      2.528897  
1 1 1 0   19 4  o 51.517  1.3275 26.186  0.9476  23.470  1.6520  29.840  2.2222  48.431  1.7055 54.603  2.0349 -6.171265      2.655083  
1 1 1 0   19 5  o 127.766 1.8477 163.719 3.3302  157.879 6.8465  169.249 6.4843  125.536 2.7269 129.997 2.4940 -4.461136      3.695416  
1 1 1 0   19 6  o 108.505 1.4058 118.003 2.1281  116.269 4.6800  119.449 3.9027  107.763 2.1714 109.247 1.7862 -1.484848      2.811688  
1 1 1 0   19 7  o 123.158 1.6193 151.891 2.7724  152.558 6.2161  151.354 5.0043  123.378 2.5191 122.937 2.0353 0.4408798      3.238579  
1 1 1 0   19 8  o 36.357  1.2822 13.242  0.6534  13.155  1.4122  13.317  1.2162  36.242  1.9483 36.472  1.6673 -0.2299042     2.564317  
1 1 1 0   19 9  o 72.345  1.5774 52.027  1.5705  55.560  3.7029  49.426  2.7271  74.443  2.4871 70.248  1.9410 4.194725       3.154882  
1 1 1 0   19 10 o 105.579 1.4842 112.225 1.9002  110.227 5.5283  113.271 2.8955  104.785 2.6379 106.374 1.3610 -1.588921      2.968351  
1 1 1 0   19 11 o 95.069  1.6423 89.857  1.8571  93.036  5.6503  88.300  2.7663  96.226  2.9359 93.912  1.4728 2.314461       3.284657  
1 1 1 0   19 12 o 52.420  1.5866 27.497  1.1730  28.860  2.4813  26.275  2.2246  53.645  2.3127 51.194  2.1727 2.450737       3.173206  
1 1 1 0   19 13 o 27.523  1.2357 7.6381  0.4744  7.0328  1.0168  8.1674  0.8893  26.489  1.9193 28.557  1.5570 -2.067987      2.471466  
1 1 1 0   19 14 o 132.535 2.6719 177.967 4.7787  173.642 11.492  181.045 8.1805  130.933 4.3884 134.137 3.0493 -3.203934      5.343856  
1 1 1 0   19 15 o 48.801  1.4159 23.827  0.9730  22.729  1.8246  25.083  2.0848  47.605  1.9164 49.996  2.0850 -2.391045      2.831897  
1 1 1 0   19 16 o 18.200  1.3195 3.2892  0.3315  3.6164  0.7804  3.0476  0.5764  18.970  2.0568 17.430  1.6535 1.540625       2.638999  
1 1 1 0   19 17 f 32.388  1.3296 10.496  0.5960  11.008  1.3740  10.104  1.0525  33.060  2.0780 31.715  1.6593 1.345158       2.659178  
1 1 1 0   19 18 o 13.782  2.0020 2.0029  0.3829  1.5094  0.7798  2.4790  0.7522  11.930  3.2009 15.634  2.4055 -3.704196      4.004013  
1 1 1 0   19 19 o 50.437  2.9506 26.930  2.0801  27.822  4.5962  26.192  3.7997  50.953  4.5102 49.921  3.8057 1.032436       5.901297  
1 1 1 0   19 20 o 32.014  2.5941 11.039  1.1601  10.068  2.4442  11.916  2.2081  30.457  4.0126 33.570  3.2888 -3.113884      5.188172  
1 1 1 0   19 21 o 14.260  1.6585 2.2183  0.3107  1.6887  0.6773  2.6673  0.5742  12.391  2.7988 16.129  1.7801 -3.738467      3.316915  
1 1 1 0   19 22 o 5.5949  1.3838 0.2844  0.1331  0.1801  0.3544  0.3470  0.2130  5.4352  2.1684 5.7547  1.7198 -0.3194761     2.767666  
1 1 1 0   19 23 o 7.4429  1.7937 0.5462  0.2015  0.9950  0.6079  0.3236  0.3014  9.1301  2.9369 5.7557  2.0601 3.374417       3.587438  
1 1 1 0   19 24 o 12.772  2.1226 2.1583  0.3760  2.1844  0.7994  2.1351  0.7099  12.659  3.1629 12.885  2.8315 -0.2258549     4.245194  
1 1 1 0   20 0  o 194.136 2.4684 375.468 6.6413  393.156 15.241  361.809 11.770  198.145 3.8460 190.128 3.0953 8.017181       4.936861  
1 1 1 0   20 1  o 11.218  0.5662 1.1985  0.0854  0.7515  0.1401  1.8959  0.2185  8.6684  0.8079 13.768  0.7936 -5.099948      1.132488  
1 1 1 0   20 2  o 211.919 2.0693 449.628 6.1971  435.996 12.045  464.073 12.764  208.618 2.8869 215.220 2.9653 -6.601974      4.138507  
1 1 1 0   20 3  o 196.343 2.0277 385.887 7.9626  385.887 7.9626  ?       ?       196.343 2.0277 ?       ?      ?              ?         
1 1 1 0   20 4  o 66.460  1.1146 44.070  1.0150  45.064  2.3912  43.336  1.7636  67.104  1.7817 65.816  1.3398 1.287903       2.229285  
1 1 1 0   20 5  o 108.955 1.3308 118.998 2.0370  116.129 4.3261  121.551 3.8496  107.705 2.0083 110.205 1.7466 -2.500145      2.661566  
1 1 1 0   20 6  f 51.336  1.0778 26.321  0.7800  27.542  1.6561  25.235  1.4744  52.457  1.5785 50.215  1.4681 2.242161       2.155673  
1 1 1 0   20 7  o 89.030  2.0793 78.599  2.2734  82.716  6.6341  76.452  3.4586  90.695  3.6574 87.365  1.9794 3.329399       4.158624  
1 1 1 0   20 8  o 244.056 2.5145 600.485 7.8864  591.364 20.936  605.998 12.653  242.270 4.3208 245.842 2.5733 -3.572662      5.029047  
1 1 1 0   20 9  o 40.394  1.2812 16.277  0.7290  14.457  1.3692  18.350  1.5593  37.989  1.8021 42.799  1.8216 -4.810505      2.562428  
1 1 1 0   20 10 o 132.270 1.7740 175.775 3.3047  171.083 6.9059  180.080 6.3375  130.550 2.6449 133.990 2.3649 -3.439651      3.548012  
1 1 1 0   20 11 o 98.085  1.6218 96.461  2.2486  100.950 4.5789  92.130  4.4184  100.328 2.2820 95.842  2.3050 4.485451       3.243547  
1 1 1 0   20 12 o 94.262  1.9349 89.235  2.5786  92.414  5.1879  86.093  5.1268  95.936  2.7038 92.588  2.7686 3.348129       3.869860  
1 1 1 0   20 13 o 174.859 1.9641 307.080 4.7922  308.153 10.594  306.194 8.7503  175.062 3.0259 174.655 2.5050 0.4071503      3.928224  
1 1 1 0   20 14 o 50.036  1.4542 25.123  1.0228  25.006  2.1807  25.226  1.9262  49.917  2.1843 50.156  1.9202 -0.2393112     2.908331  
1 1 1 0   20 15 o 140.419 2.1575 198.645 4.2639  199.308 9.0457  198.053 8.0660  140.581 3.2172 140.257 2.8754 0.3244629      4.314946  
1 1 1 0   20 16 o 36.306  1.3716 13.174  0.6897  13.879  1.5884  12.633  1.2189  37.140  2.1384 35.472  1.7181 1.667728       2.743138  
1 1 1 0   20 17 o 15.762  1.5832 2.5025  0.3518  2.2345  0.6674  2.8013  0.7441  14.872  2.2439 16.652  2.2341 -1.780563      3.166404  
1 1 1 0   20 18 o 38.050  2.0345 14.838  1.0939  14.942  2.1453  14.730  2.2321  38.208  2.8074 37.892  2.9453 0.3158646      4.068943  
1 1 1 0   20 19 f 24.040  1.9289 5.9635  0.6273  5.9921  1.5107  5.9431  1.0727  23.961  3.1523 24.118  2.2239 -0.1564941     3.857853  
1 1 1 0   20 20 o 10.709  1.6636 1.1623  0.2059  1.3393  0.6828  1.0860  0.2948  11.064  3.0073 10.354  1.4235 0.7108774      3.327235  
1 1 1 0   20 21 f 23.170  1.8264 5.6928  0.5975  5.2485  1.1759  6.1518  1.2147  22.218  2.6463 24.122  2.5178 -1.904179      3.652753  
1 1 1 0   20 22 o 21.134  1.8767 4.8985  0.5603  4.6752  1.0822  5.1383  1.1620  20.660  2.6191 21.608  2.6887 -0.9483147     3.753480  
1 1 1 0   20 23 o 11.232  1.7398 1.4531  0.2645  1.2294  0.4648  1.7485  0.6138  10.314  2.3108 12.150  2.6015 -1.835990      3.479609  
1 1 1 0   20 24 o 7.0962  1.6328 0.6025  0.1897  0.7797  0.4062  0.4473  0.3560  7.9150  2.3767 6.2775  2.2396 1.637496       3.265661  
1 1 1 0   21 1  o 83.158  1.5777 0.0000  0.0000  ?       ?       69.194  2.6239  ?       ?      83.158  1.5777 ?              ?         
1 1 1 0   21 2  o 209.719 1.6684 441.049 4.8922  433.070 10.649  447.830 9.0495  207.936 2.5607 211.501 2.1394 -3.565063      3.336760  
1 1 1 0   21 3  o 41.275  0.7575 16.757  0.4164  15.668  0.6811  18.472  1.0716  39.579  0.8604 42.970  1.2469 -3.391060      1.514923  
1 1 1 0   21 4  o 48.603  1.0595 23.637  0.7222  23.658  1.5612  23.619  1.3439  48.621  1.6055 48.586  1.3830 0.3513336E-01  2.119013  
1 1 1 0   21 5  o 45.689  1.2403 20.919  0.7989  18.592  1.5665  23.340  1.6304  43.092  1.8176 48.286  1.6882 -5.194496      2.480699  
1 1 1 0   21 6  o 221.942 2.2534 497.748 6.4334  482.303 16.960  507.187 10.365  218.927 3.8734 224.958 2.3038 -6.031403      4.506748  
1 1 1 0   21 7  o 161.743 2.6433 264.080 5.4092  259.330 14.725  266.838 8.5502  160.359 4.5912 163.127 2.6207 -2.767761      5.286538  
1 1 1 0   21 8  o 49.150  1.4880 24.202  1.0337  23.018  2.0246  25.438  2.1121  47.922  2.1124 50.379  2.0962 -2.457375      2.975971  
1 1 1 0   21 9  o 74.680  1.3929 55.975  1.4540  54.918  3.1679  56.872  2.6874  74.013  2.1401 75.347  1.7834 -1.334457      2.785760  
1 1 1 0   21 10 o 25.473  1.3398 6.5157  0.4802  6.2348  1.0023  6.7742  0.9220  24.941  2.0093 26.004  1.7729 -1.063036      2.679602  
1 1 1 0   21 11 o 48.058  1.6030 23.194  1.0862  22.221  2.2349  24.115  2.1135  47.069  2.3741 49.046  2.1545 -1.977211      3.205967  
1 1 1 0   21 12 o 106.616 1.7092 114.166 2.4741  113.563 5.9094  114.600 4.2559  106.312 2.7793 106.921 1.9902 -0.6082840     3.418383  
1 1 1 0   21 13 o 19.145  1.2292 3.6918  0.3302  3.1637  0.6608  4.2192  0.6599  17.766  1.8598 20.523  1.6077 -2.756580      2.458418  
1 1 1 0   21 14 o 170.628 2.0765 292.651 4.8725  296.859 11.328  289.475 8.5506  171.548 3.3016 169.709 2.5192 1.839798       4.152901  
1 1 1 0   21 15 o 25.330  1.3088 6.3771  0.4588  6.9665  1.0695  5.9342  0.8036  26.335  2.0305 24.324  1.6519 2.011044       2.617579  
1 1 1 0   21 16 o 49.253  1.4844 24.431  1.0328  25.106  2.0343  23.736  2.0979  49.953  2.0362 48.553  2.1604 1.400215       2.968808  
1 1 1 0   21 17 o 40.784  1.9260 16.882  1.1074  16.338  2.0991  17.489  2.3439  40.116  2.6163 41.452  2.8272 -1.336563      3.852052  
1 1 1 0   21 18 o 27.669  1.3917 7.7538  0.5443  7.6326  1.0646  7.8806  1.1136  27.453  1.9390 27.885  1.9968 -0.4319534     2.783349  
1 1 1 0   21 19 o 27.889  2.4543 8.0302  0.8976  9.0242  2.3789  7.4279  1.4415  28.958  4.1076 26.821  2.6874 2.137396       4.908588  
1 1 1 0   21 20 o 7.1117  1.4827 0.5188  0.1558  0.3009  0.4673  0.6278  0.2337  6.4999  2.5174 7.7236  1.5672 -1.223744      2.965404  
1 1 1 0   21 21 o 25.394  2.2605 7.1762  0.7967  6.4961  1.7067  7.7717  1.4944  23.965  3.5607 26.822  2.7858 -2.857523      4.520988  
1 1 1 0   21 22 o 22.485  2.0740 5.7371  0.6572  6.0656  1.3983  5.4458  1.2400  22.988  3.0413 21.981  2.8207 1.007475       4.147962  
1 1 1 0   21 23 o 20.548  4.4103 9.4648  1.4300  9.8596  3.3763  9.1748  2.4807  18.559  6.8668 22.536  5.5363 -3.976971      8.820661  
1 1 1 0   22 0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   22 1  o 89.435  2.5245 0.0000  0.0000  ?       ?       80.138  4.5156  ?       ?      89.435  2.5245 ?              ?         
1 1 1 0   22 2  o 104.336 1.2134 109.467 1.7249  105.729 4.0450  112.246 3.0074  102.761 1.9682 105.912 1.4198 -3.151344      2.426799  
1 1 1 0   22 3  f 51.440  0.7810 26.443  0.5670  25.677  1.0858  27.279  1.1867  50.662  1.0716 52.217  1.1364 -1.554905      1.561944  
1 1 1 0   22 4  o 60.170  1.0068 36.298  0.8546  33.698  1.7218  38.861  1.6967  58.024  1.4837 62.315  1.3614 -4.290359      2.013638  
1 1 1 0   22 5  o 15.888  1.1201 2.5379  0.2493  2.3761  0.5285  2.6824  0.4718  15.405  1.7153 16.371  1.4411 -0.9659376     2.240282  
1 1 1 0   22 6  o 81.547  1.1284 67.150  1.2559  62.675  2.8963  70.577  2.2174  79.114  1.8304 83.981  1.3202 -4.866547      2.256850  
1 1 1 0   22 7  o 134.461 1.6641 181.323 3.1268  181.118 6.8616  181.495 5.7446  134.357 2.5535 134.564 2.1345 -0.2067871     3.328134  
1 1 1 0   22 8  o 165.321 1.9835 275.095 4.5990  266.289 9.8200  282.852 8.6500  162.771 3.0165 167.872 2.5764 -5.100677      3.966985  
1 1 1 0   22 9  o 104.711 1.3528 109.902 1.9894  110.379 3.7308  109.357 4.2622  104.969 1.7771 104.453 2.0402 0.5161972      2.705676  
1 1 1 0   22 10 o 81.398  1.6455 66.526  1.7127  66.153  4.6023  66.747  2.7277  81.158  2.8354 81.637  1.6706 -0.4794922     3.290954  
1 1 1 0   22 11 o 38.920  1.3918 15.172  0.7654  16.187  1.5717  14.209  1.4919  40.188  1.9554 37.652  1.9812 2.535965       2.783671  
1 1 1 0   22 12 o 139.273 2.0269 195.041 3.8349  194.211 9.1482  195.640 6.6027  138.908 3.2929 139.637 2.3642 -0.7290039     4.053733  
1 1 1 0   22 13 f 49.644  1.6501 24.848  1.1269  23.983  2.5746  25.521  2.0039  48.845  2.6355 50.444  1.9863 -1.599033      3.300223  
1 1 1 0   22 14 o 141.495 2.3181 201.573 4.4503  204.291 10.706  199.639 7.6162  142.114 3.7666 140.876 2.7031 1.237671       4.636227  
1 1 1 0   22 15 o 41.956  1.3672 17.666  0.8091  17.128  1.5406  18.262  1.7040  41.291  1.8656 42.621  1.9990 -1.330418      2.734305  
1 1 1 0   22 16 o 30.227  1.6621 9.2582  0.7078  9.8647  1.3871  8.6263  1.4453  31.258  2.2188 29.196  2.4752 2.061785       3.324118  
1 1 1 0   22 17 o 8.6124  1.5511 0.7683  0.1825  0.7283  0.3045  0.8281  0.4555  8.3311  1.8730 8.8938  2.4729 -0.5627079     3.102203  
1 1 1 0   22 18 o 60.208  3.4058 39.420  2.8744  40.696  5.4291  37.985  6.1087  61.633  4.4044 58.783  5.1960 2.850021       6.811564  
1 1 1 0   22 19 o 14.416  1.9034 2.2726  0.3692  1.5593  0.7738  2.9234  0.7060  11.939  3.1821 16.893  2.0895 -4.953800      3.806796  
1 1 1 0   22 20 o 27.696  2.1851 8.2744  0.8475  8.0282  1.8151  8.4901  1.5899  27.140  3.3439 28.252  2.8137 -1.112068      4.370184  
1 1 1 0   22 21 o 7.5231  1.6234 0.5880  0.2026  0.2751  0.4586  0.8357  0.3630  6.2851  2.4794 8.7611  2.0963 -2.475995      3.246891  
1 1 1 0   22 22 o 10.710  1.8275 1.3377  0.2676  1.3115  0.6411  1.3565  0.4592  10.412  2.9464 11.009  2.1628 -0.5975151     3.654994  
1 1 1 0   22 23 o 8.8730  1.8818 0.9519  0.2403  1.3248  0.6352  0.7250  0.3864  9.9865  2.9668 7.7595  2.3157 2.227023       3.763580  
1 1 1 0   23 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   23 2  o 86.506  1.9231 0.0000  0.0000  ?       ?       74.947  3.3271  ?       ?      86.506  1.9231 ?              ?         
1 1 1 0   23 3  o 54.323  0.6583 29.735  0.4993  32.343  0.9469  26.826  1.0563  56.863  0.8327 51.782  1.0199 5.080242       1.316631  
1 1 1 0   23 4  o 41.656  1.0218 17.374  0.6015  16.542  1.1984  18.212  1.2076  40.655  1.4739 42.658  1.4155 -2.003616      2.043543  
1 1 1 0   23 5  o 42.231  1.4065 18.032  0.8168  16.572  1.8343  19.204  1.4724  40.665  2.2554 43.797  1.6809 -3.131886      2.812907  
1 1 1 0   23 6  o 76.672  0.9777 58.697  1.0536  56.604  1.9595  61.132  2.2789  75.202  1.3028 78.143  1.4582 -2.941246      1.955415  
1 1 1 0   23 7  o 98.617  1.4135 95.653  1.7594  90.976  2.7229  104.193 4.9722  95.327  1.4282 101.906 2.4396 -6.578491      2.826914  
1 1 1 0   23 8  o 163.255 2.5574 262.549 5.5414  297.845 14.468  240.639 8.9813  171.743 4.2121 154.766 2.9016 16.97690       5.114753  
1 1 1 0   23 9  o 160.583 1.8945 261.040 4.0637  247.651 9.9028  270.359 6.8918  156.939 3.1550 164.227 2.0983 -7.287674      3.789032  
1 1 1 0   23 10 f 127.218 1.4913 162.237 2.6821  162.829 5.4490  161.663 5.2821  127.442 2.1378 126.994 2.0797 0.4486008      2.982513  
1 1 1 0   23 11 o 72.554  1.5795 52.520  1.6125  47.572  2.9921  58.303  3.4972  68.873  2.1722 76.234  2.2937 -7.360489      3.159007  
1 1 1 0   23 12 o 79.694  1.7864 63.800  2.0133  62.968  4.0199  64.635  4.0334  79.172  2.5387 80.217  2.5140 -1.044815      3.572867  
1 1 1 0   23 13 o 149.414 1.9110 224.607 3.6420  224.283 9.8355  224.798 5.7836  149.117 3.2979 149.711 1.9316 -0.5935059     3.821950  
1 1 1 0   23 14 o 15.561  1.2354 2.3254  0.2590  3.0788  0.6759  1.8574  0.4200  17.511  1.9300 13.611  1.5427 3.899904       2.470781  
1 1 1 0   23 15 o 64.234  2.5493 41.990  2.3080  41.025  4.3785  43.066  4.8808  63.505  3.4473 64.963  3.7566 -1.457500      5.098654  
1 1 1 0   23 16 o 52.193  2.1997 27.858  1.6187  29.072  3.1551  26.579  3.3240  53.415  2.9534 50.970  3.2607 2.445366       4.399419  
1 1 1 0   23 17 o 35.111  1.7135 12.556  0.8500  13.409  1.7490  11.749  1.6537  36.274  2.4108 33.947  2.4357 2.326992       3.427054  
1 1 1 0   23 18 o 23.971  1.6176 5.9398  0.5405  5.1707  1.1282  6.6473  1.0377  22.407  2.5175 25.535  2.0319 -3.128151      3.235198  
1 1 1 0   23 19 o 36.158  2.2928 13.963  1.1485  14.123  2.5969  13.837  2.0593  36.071  3.5998 36.245  2.8408 -0.1746788     4.585655  
1 1 1 0   23 20 o 9.7448  1.4863 0.9932  0.1872  1.1648  0.4949  0.8888  0.3012  10.322  2.4341 9.1680  1.7064 1.153631       2.972606  
1 1 1 0   23 21 o 23.938  2.4494 6.6971  0.8241  6.6096  1.7398  6.7758  1.5656  23.554  3.6932 24.323  3.2184 -0.7689514     4.898769  
1 1 1 0   23 22 o 6.6383  1.6957 0.4224  0.1843  0.7133  0.5342  0.2692  0.2813  7.8993  2.7508 5.3773  1.9837 2.521972       3.391402  
1 1 1 0   23 23 o 6.3457  1.7459 0.4001  0.2041  0.6441  0.5804  0.2678  0.3148  7.3341  2.8135 5.3574  2.0679 1.976668       3.491714  
1 1 1 0   24 0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   24 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   24 2  f 23.547  1.9471 0.0000  0.0000  ?       ?       5.5531  0.9170  ?       ?      23.547  1.9471 ?              ?         
1 1 1 0   24 3  o 121.466 1.4880 147.793 2.5547  146.724 5.0042  148.908 5.2191  121.021 2.0675 121.910 2.1406 -0.8893280     2.976001  
1 1 1 0   24 4  o 35.309  1.2457 12.420  0.6136  11.817  1.1051  13.174  1.3798  34.355  1.6084 36.263  1.9025 -1.908791      2.491300  
1 1 1 0   24 5  o 83.463  1.2827 69.774  1.4573  69.884  3.4679  69.694  2.5135  83.497  2.0766 83.430  1.5064 0.6648254E-01  2.565457  
1 1 1 0   24 6  o 91.986  0.9537 84.912  1.2072  86.303  2.1398  83.111  2.7697  92.865  1.1521 91.107  1.5200 1.757805       1.907311  
1 1 1 0   24 7  o 69.633  1.3212 48.702  1.2435  47.882  2.9906  49.287  2.1285  69.107  2.1637 70.160  1.5169 -1.052628      2.642454  
1 1 1 0   24 8  o 55.880  1.6081 30.725  1.2014  28.365  1.9696  34.415  3.0801  53.208  1.8508 58.552  2.6302 -5.344173      3.216150  
1 1 1 0   24 9  o 148.421 1.6604 220.978 3.4136  220.666 7.7307  221.225 6.1128  148.276 2.6069 148.566 2.0573 -0.2901764     3.320844  
1 1 1 0   24 10 o 135.176 2.0677 183.393 3.8663  186.171 8.8395  181.233 6.8721  136.001 3.2498 134.351 2.5575 1.649841       4.135454  
1 1 1 0   24 11 o 150.785 2.0905 228.835 4.4515  221.327 9.0625  236.083 8.7492  148.324 3.0550 153.246 2.8546 -4.922668      4.181091  
1 1 1 0   24 12 o 86.563  1.6506 75.385  1.9900  73.903  4.3944  76.612  3.6371  85.746  2.5624 87.380  2.0812 -1.633453      3.301144  
1 1 1 0   24 13 o 85.920  1.9170 74.439  2.3164  71.796  4.8662  76.840  4.4208  84.426  2.8819 87.414  2.5287 -2.987846      3.834004  
1 1 1 0   24 14 o 71.004  2.4090 51.183  2.4097  51.574  5.0859  50.832  4.5794  71.207  3.5712 70.800  3.2340 0.4060974      4.817932  
1 1 1 0   24 15 o 47.391  1.9181 22.767  1.2846  24.038  2.6387  21.561  2.5031  48.680  2.7103 46.102  2.7148 2.578133       3.836102  
1 1 1 0   24 16 o 27.255  1.4874 7.5112  0.5729  7.3620  1.1163  7.6685  1.1770  26.982  2.0686 27.528  2.1378 -0.5456009     2.974785  
1 1 1 0   24 17 o 22.603  1.6457 5.1951  0.5186  5.0851  0.9397  5.3306  1.1574  22.377  2.0998 22.830  2.5347 -0.4537487     3.291478  
1 1 1 0   24 18 o 7.2506  1.5421 0.5398  0.1687  0.4922  0.4069  0.5734  0.2880  7.1312  2.4050 7.3701  1.9309 -0.2388864     3.084180  
1 1 1 0   24 19 o 24.306  1.9404 6.3136  0.6336  5.7235  1.4867  6.7518  1.1043  23.061  3.2234 25.550  2.1611 -2.489222      3.880757  
1 1 1 0   24 20 o 24.624  1.9862 6.6008  0.6837  6.3435  1.4685  6.8249  1.2794  23.992  3.0603 25.257  2.5328 -1.264671      3.972481  
1 1 1 0   24 21 o 8.8660  1.6996 0.8761  0.2113  0.9735  0.5229  0.8100  0.3547  9.1960  2.6799 8.5360  2.0911 0.6599092      3.399195  
1 1 1 0   24 22 o 10.467  1.6980 1.2795  0.2441  1.5462  0.5491  1.0660  0.4396  11.414  2.4750 9.5209  2.3254 1.893017       3.396043  
1 1 1 0   25 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   25 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   25 3  f 28.929  1.6354 0.0000  0.0000  ?       ?       8.3813  0.9462  ?       ?      28.929  1.6354 ?              ?         
1 1 1 0   25 4  o 13.475  0.9165 1.7727  0.1688  1.5315  0.2834  2.1277  0.4172  12.371  1.1455 14.578  1.4309 -2.207421      1.832976  
1 1 1 0   25 5  o 51.886  0.8888 26.394  0.6234  23.901  1.0347  30.171  1.5680  48.874  1.0586 54.898  1.4281 -6.023788      1.777646  
1 1 1 0   25 6  o 46.107  1.3469 21.299  0.8774  21.197  1.7083  21.407  1.8039  45.996  1.8570 46.218  1.9515 -0.2226143     2.693857  
1 1 1 0   25 7  o 158.017 1.7353 250.326 3.8752  239.945 7.5328  261.326 7.9809  154.649 2.4354 161.384 2.4726 -6.735062      3.470626  
1 1 1 0   25 8  o 43.783  1.3891 19.148  0.8566  18.045  1.6059  20.410  1.8361  42.438  1.8920 45.127  2.0343 -2.688854      2.778145  
1 1 1 0   25 9  o 41.971  1.3365 17.736  0.7881  15.924  1.6096  19.474  1.5444  39.855  2.0193 44.088  1.7515 -4.232769      2.673035  
1 1 1 0   25 10 o 146.930 1.8019 216.510 3.7137  219.902 8.0572  213.609 6.8891  147.955 2.7228 145.904 2.3608 2.050522       3.603798  
1 1 1 0   25 11 o 49.643  1.4460 24.702  1.0141  22.988  1.9704  26.519  2.0893  47.869  2.0581 51.417  2.0317 -3.547619      2.891999  
1 1 1 0   25 12 o 53.440  1.6513 28.653  1.2378  29.048  2.6844  28.315  2.2969  53.765  2.4964 53.115  2.1622 0.6497040      3.302630  
1 1 1 0   25 13 o 21.833  1.2816 4.8253  0.3835  4.5003  0.8740  5.0794  0.6834  21.160  2.0653 22.507  1.5182 -1.346367      2.563261  
1 1 1 0   25 14 o 7.0727  1.3455 0.4950  0.1404  0.2759  0.2460  0.7863  0.3270  5.4736  1.8697 8.6717  1.9353 -3.198084      2.690947  
1 1 1 0   25 15 o 37.904  1.5178 14.512  0.8129  15.424  1.6523  13.628  1.6002  39.082  2.1140 36.726  2.1785 2.355885       3.035593  
1 1 1 0   25 16 o 39.731  2.3453 16.314  1.3070  15.819  2.4148  16.898  2.8491  39.170  3.0825 40.292  3.5355 -1.122066      4.690587  
1 1 1 0   25 17 o 49.427  2.4438 25.784  1.7048  25.485  3.2814  26.107  3.5483  49.220  3.3334 49.633  3.5745 -0.4129066     4.887613  
1 1 1 0   25 18 o 11.345  1.4937 1.2499  0.1915  1.6566  0.6441  1.0778  0.2726  12.366  2.6799 10.324  1.3202 2.042423       2.987407  
1 1 1 0   25 19 o 14.533  1.7438 2.3082  0.3191  2.0301  0.8014  2.4922  0.5303  13.476  3.0448 15.590  1.7008 -2.113788      3.487616  
1 1 1 0   25 20 o 11.546  1.3220 1.3803  0.1948  1.5421  0.5140  1.2815  0.3138  11.902  2.2415 11.190  1.4021 0.7122755      2.643911  
1 1 1 0   25 21 o 7.5952  1.4363 0.6539  0.1653  0.3961  0.3739  0.8583  0.2964  6.3207  2.2913 8.8696  1.7327 -2.548914      2.872697  
1 1 1 0   25 22 o 9.1274  1.7408 1.0191  0.2246  1.1081  0.5382  0.9554  0.3854  9.2881  2.7229 8.9666  2.1696 0.3215504      3.481595  
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 11.488  1.5178 0.0000  0.0000  ?       ?       1.3214  0.3487  ?       ?      11.488  1.5178 ?              ?         
1 1 1 0   26 4  o 25.524  1.3989 6.4955  0.5006  6.1013  0.9156  6.9711  1.1045  24.677  1.8551 26.371  2.0942 -1.693350      2.797720  
1 1 1 0   26 5  o 66.145  0.9985 43.835  0.9143  44.089  1.6371  43.513  2.0707  66.371  1.2333 65.919  1.5707 0.4525299      1.997019  
1 1 1 0   26 6  o 83.286  1.0295 69.312  1.2095  66.301  2.2969  72.660  2.5547  81.382  1.4112 85.190  1.4994 -3.807648      2.059062  
1 1 1 0   26 7  o 61.921  1.5272 38.322  1.3314  40.631  2.8599  36.311  2.4910  63.654  2.2464 60.187  2.0694 3.466587       3.054308  
1 1 1 0   26 8  o 8.1048  1.3141 0.6987  0.1332  0.5243  0.3962  0.7871  0.2007  7.3415  2.3721 8.8681  1.1318 -1.526589      2.628250  
1 1 1 0   26 9  o 112.063 1.5958 125.068 2.4470  132.047 5.8415  120.038 4.2109  114.687 2.5467 109.439 1.9238 5.247528       3.191691  
1 1 1 0   26 10 o 90.531  1.1223 82.030  1.4168  81.279  2.5761  82.947  3.1482  90.087  1.4298 90.975  1.7303 -0.8880157     2.244561  
1 1 1 0   26 11 o 33.291  1.4264 11.192  0.6518  10.576  1.4866  11.673  1.1609  32.454  2.2903 34.127  1.7008 -1.673206      2.852748  
1 1 1 0   26 12 o 25.661  1.4804 6.6619  0.5305  6.0263  1.1226  7.2313  1.0057  24.481  2.2927 26.842  1.8734 -2.360659      2.960763  
1 1 1 0   26 13 o 27.745  1.3993 7.7278  0.5482  8.1796  1.1444  7.3124  1.0524  28.520  2.0063 26.970  1.9510 1.550062       2.798513  
1 1 1 0   26 14 o 106.475 3.3778 118.386 5.0624  113.713 9.4920  123.726 10.848  104.455 4.5436 108.496 4.9993 -4.040359      6.755507  
1 1 1 0   26 15 o 39.791  1.9436 16.182  1.0892  16.625  2.0929  15.701  2.2712  40.404  2.5900 39.177  2.8987 1.227676       3.887190  
1 1 1 0   26 16 o 41.746  2.1978 18.035  1.2963  18.516  2.5605  17.541  2.6256  42.347  3.0233 41.144  3.1907 1.202877       4.395506  
1 1 1 0   26 17 o 22.123  1.3033 4.9686  0.4068  4.4586  0.7850  5.5170  0.8442  20.940  1.8746 23.306  1.8111 -2.366171      2.606537  
1 1 1 0   26 18 o 19.379  1.6657 3.9735  0.4208  3.5674  1.0467  4.2466  0.7037  18.366  2.8497 20.393  1.7254 -2.027422      3.331398  
1 1 1 0   26 19 o 13.618  1.4414 1.9333  0.2774  2.0492  0.5629  1.8209  0.5468  14.028  2.0063 13.207  2.0702 0.8214722      2.882823  
1 1 1 0   26 20 o 22.562  2.7790 6.3556  0.8500  5.8403  1.8195  6.8075  1.5954  20.974  4.4701 24.149  3.3032 -3.174730      5.558095  
1 1 1 0   26 21 o 7.2360  1.7760 0.5585  0.2032  0.7408  0.5802  0.4602  0.3126  8.0044  2.8588 6.4676  2.1080 1.536825       3.551960  
1 1 1 0   26 22 o 14.058  3.1602 3.8105  0.7199  3.4575  1.4950  4.1382  1.3884  12.891  4.5905 15.225  4.3445 -2.334229      6.320425  
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 75.487  0.6920 0.0000  0.0000  ?       ?       56.998  1.0448  ?       ?      75.487  0.6920 ?              ?         
1 1 1 0   27 5  o 61.529  1.2097 37.818  0.9453  37.546  1.4901  38.289  2.5853  61.251  1.2164 61.807  2.0915 -0.5555038     2.419460  
1 1 1 0   27 6  o 101.769 1.0492 103.656 1.2984  103.557 1.9758  103.845 3.7874  101.735 0.9710 101.803 1.8602 -0.6766510E-01 2.098369  
1 1 1 0   27 7  o 39.032  1.3844 15.291  0.7615  14.825  1.5816  15.723  1.4687  38.453  2.0565 39.610  1.8539 -1.157646      2.768794  
1 1 1 0   27 8  o 91.102  2.5240 84.645  3.1884  95.045  6.0221  72.944  6.7760  97.207  3.0975 84.997  3.9860 12.21008       5.048089  
1 1 1 0   27 9  o 94.044  2.8799 89.726  3.8130  94.140  7.3774  85.004  7.8919  96.511  3.8221 91.577  4.3089 4.933784       5.759755  
1 1 1 0   27 10 o 46.337  1.5028 21.555  0.9824  23.847  2.0110  19.368  1.9205  48.750  2.0626 43.925  2.1861 4.825321       3.005576  
1 1 1 0   27 11 o 72.686  2.2739 53.446  2.1637  53.779  3.5413  52.922  5.5623  73.131  2.4212 72.242  3.8498 0.8896484      4.547875  
1 1 1 0   27 12 o 18.064  1.2561 3.2806  0.3194  3.2077  0.6710  3.3468  0.6096  17.868  1.8776 18.260  1.6692 -0.3922997     2.512274  
1 1 1 0   27 13 o 137.814 3.6510 199.148 7.1151  202.520 14.381  195.847 14.082  138.954 5.1749 136.675 5.1517 2.279709       7.302034  
1 1 1 0   27 14 o 25.958  1.4527 6.8315  0.5273  7.1522  0.9878  6.4645  1.1308  26.637  1.8543 25.278  2.2368 1.358810       2.905423  
1 1 1 0   27 15 o 56.251  3.3013 33.833  2.6164  36.893  5.6067  31.155  4.9056  58.525  4.7900 53.976  4.5443 4.549728       6.602586  
1 1 1 0   27 16 o 37.634  1.7533 14.558  0.9290  14.286  1.7534  14.864  1.9758  37.315  2.3495 37.953  2.6030 -0.6380959     3.506522  
1 1 1 0   27 17 o 28.447  1.7051 8.3743  0.6804  8.1075  1.2574  8.6890  1.4829  28.023  2.2436 28.870  2.5682 -0.8472023     3.410195  
1 1 1 0   27 18 o 36.474  3.3235 15.749  1.6267  16.170  3.9401  15.452  2.7706  35.806  5.5021 37.143  3.7297 -1.336906      6.647068  
1 1 1 0   27 19 o 5.7849  1.5149 0.2145  0.1775  -0.0663 0.3345  0.5320  0.3781  4.4315  1.9507 7.1383  2.3183 -2.706845      3.029778  
1 1 1 0   27 20 o 9.1784  1.5610 0.9539  0.2007  0.8446  0.3962  1.0660  0.4067  8.6161  2.2680 9.7407  2.1455 -1.124574      3.122051  
1 1 1 0   27 21 o 6.2906  1.6637 0.4051  0.1953  0.4523  0.4600  0.3703  0.3394  6.6012  2.5126 5.9800  2.1813 0.6211190      3.327378  
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  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   28 5  o 104.593 7.7459 105.464 0.9758  104.686 1.0054  131.058 33.098  102.309 0.4914 106.878 15.484 -4.569199      15.49183  
1 1 1 0   28 6  o 72.602  1.5026 52.645  1.3192  52.198  1.9943  53.517  3.8967  72.207  1.3810 72.998  2.6691 -0.7909698     3.005175  
1 1 1 0   28 7  o 86.385  1.4201 73.942  1.1862  73.036  1.5880  76.616  4.6879  85.438  0.9293 87.332  2.6839 -1.894241      2.840288  
1 1 1 0   28 8  f 21.479  1.5416 4.6227  0.4663  4.7643  0.9934  4.4974  0.8789  21.785  2.2799 21.173  2.0754 0.6121101      3.083106  
1 1 1 0   28 9  o 40.172  1.4367 16.367  0.7908  17.522  1.4184  14.912  1.7874  41.811  1.6961 38.533  2.3193 3.278240       2.873333  
1 1 1 0   28 10 o 117.290 1.9909 138.588 3.2619  138.094 7.1610  139.001 5.9908  117.023 3.0597 117.557 2.5480 -0.5341644     3.981711  
1 1 1 0   28 11 o 58.436  1.9194 34.529  1.5749  35.372  2.9735  33.579  3.3481  59.235  2.5099 57.636  2.9045 1.599262       3.838743  
1 1 1 0   28 12 o 50.516  2.1547 25.776  1.5010  24.994  2.6354  26.812  3.4873  49.719  2.6503 51.314  3.3980 -1.595146      4.309395  
1 1 1 0   28 13 o 35.747  1.6736 12.867  0.8399  11.992  1.5430  13.911  1.8431  34.444  2.2399 37.051  2.4872 -2.606472      3.347141  
1 1 1 0   28 14 o 19.691  1.3031 3.9197  0.3623  3.8421  0.7430  3.9936  0.7071  19.493  1.9059 19.888  1.7777 -0.3949184     2.606235  
1 1 1 0   28 15 o 53.226  3.0127 30.443  2.1661  31.331  3.7522  29.231  5.1244  54.759  3.4261 51.692  4.9566 3.066643       6.025469  
1 1 1 0   28 16 o 23.994  1.3283 5.9045  0.4399  6.2353  0.7981  5.4982  0.9802  24.805  1.6088 23.182  2.1141 1.622944       2.656594  
1 1 1 0   28 17 o 35.636  1.8792 13.400  0.9386  14.302  1.7957  12.412  1.9663  37.042  2.4238 34.229  2.8723 2.813755       3.758356  
1 1 1 0   28 18 o 14.617  1.7044 2.3188  0.3375  1.8399  0.6803  2.7904  0.6699  12.875  2.7253 16.359  2.0474 -3.483470      3.408713  
1 1 1 0   28 19 o 10.047  1.7768 0.8919  0.2027  2.1567  0.7862  0.4527  0.2731  13.603  2.9717 6.4911  1.9486 7.112014       3.553624  
1 1 1 0   28 20 o 9.7420  2.1324 1.0536  0.2664  1.6877  0.9409  0.8032  0.3716  11.126  3.6568 8.3578  2.1947 2.768428       4.264880  
1 1 1 0   28 21 o 12.516  2.1638 2.0923  0.3733  2.4090  0.8651  1.8519  0.6568  13.075  3.3047 11.956  2.7942 1.118686       4.327595  
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  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   29 5  o 88.567  1.5238 0.0000  0.0000  ?       ?       78.552  2.6992  ?       ?      88.567  1.5238 ?              ?         
1 1 1 0   29 6  o 87.917  1.0741 78.273  1.1372  80.102  1.7317  74.774  3.3125  89.471  0.9677 86.363  1.9178 3.108452       2.148132  
1 1 1 0   29 7  o 61.679  1.1958 38.902  0.8030  40.052  1.1505  36.243  2.6585  63.267  0.9092 60.091  2.2121 3.176163       2.391648  
1 1 1 0   29 8  o 45.667  1.6719 20.634  1.0343  19.156  1.7332  22.822  2.5649  43.699  1.9831 47.635  2.6922 -3.936069      3.343773  
1 1 1 0   29 9  o 121.652 1.9853 148.482 3.3385  144.535 5.8981  153.631 7.6931  119.896 2.4597 123.408 3.1169 -3.512337      3.970556  
1 1 1 0   29 10 o 45.750  1.9045 21.122  1.2322  21.354  2.4685  20.891  2.4603  46.003  2.6830 45.498  2.7038 0.5047379      3.809100  
1 1 1 0   29 11 o 50.461  1.9127 25.803  1.2473  26.012  2.0137  25.464  3.2775  50.854  1.9799 50.067  3.2731 0.7874794      3.825341  
1 1 1 0   29 12 o 39.632  1.9417 15.960  1.0854  14.312  2.1232  17.684  2.2207  37.519  2.8295 41.745  2.6598 -4.226448      3.883406  
1 1 1 0   29 13 o 41.314  2.0918 17.257  1.2027  22.478  2.7123  13.098  2.1608  46.879  2.8929 35.749  3.0222 11.13044       4.183620  
1 1 1 0   29 14 o 28.771  1.5943 8.4360  0.6406  8.2846  1.3996  8.5638  1.1812  28.486  2.4567 29.056  2.0326 -0.5703049     3.188569  
1 1 1 0   29 15 o 15.117  1.1813 2.2879  0.2445  2.1397  0.4187  2.4958  0.5877  14.560  1.4377 15.674  1.8748 -1.113809      2.362602  
1 1 1 0   29 16 o 30.844  1.9013 9.8903  0.8189  9.1143  1.4709  10.865  1.8475  29.592  2.4852 32.095  2.8781 -2.503437      3.802624  
1 1 1 0   29 17 o 7.9524  1.2368 0.6701  0.1342  0.6292  0.2446  0.7199  0.2971  7.6996  1.6377 8.2053  1.8539 -0.5056958     2.473643  
1 1 1 0   29 18 o 35.075  3.3735 15.371  1.6460  17.040  3.7476  14.064  2.9352  36.090  5.1920 34.060  4.3089 2.030270       6.747061  
1 1 1 0   29 19 o 18.726  2.1053 4.0204  0.5417  4.7372  1.3044  3.5113  0.9266  19.830  3.2890 17.621  2.6291 2.208490       4.210619  
1 1 1 0   29 20 o 10.379  1.7417 1.2737  0.2483  1.5837  0.5749  1.0381  0.4371  11.419  2.5784 9.3390  2.3422 2.079955       3.483393  
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 52.529  0.6507 0.0000  0.0000  ?       ?       27.601  0.6836  ?       ?      52.529  0.6507 ?              ?         
1 1 1 0   30 6  o 86.207  1.1470 77.890  0.9049  68.037  3.6123  81.183  1.2073  82.328  2.1939 90.086  0.6701 -7.758057      2.293942  
1 1 1 0   30 7  o 22.572  1.4909 5.1126  0.4758  5.1011  0.9402  5.1245  0.9635  22.547  2.0849 22.597  2.1319 -0.4983902E-01 2.981892  
1 1 1 0   30 8  o 79.374  0.8381 62.859  0.8806  62.004  1.4506  64.182  2.2413  78.710  0.9215 80.038  1.4001 -1.327522      1.676161  
1 1 1 0   30 9  o 45.756  1.7507 21.186  1.1169  22.067  2.0683  20.152  2.4282  46.831  2.2083 44.681  2.7172 2.149193       3.501415  
1 1 1 0   30 10 o 46.614  1.8339 22.007  1.1907  21.262  2.6138  22.631  2.1869  45.840  2.8510 47.388  2.3074 -1.547958      3.667758  
1 1 1 0   30 11 o 31.834  1.5770 10.226  0.7090  9.8356  1.3654  10.647  1.4749  31.209  2.1876 32.459  2.2719 -1.250065      3.153917  
1 1 1 0   30 12 o 75.595  2.9137 59.434  3.1070  53.837  5.9065  65.644  6.5551  71.859  4.1098 79.332  4.1315 -7.472336      5.827480  
1 1 1 0   30 13 o 15.472  1.4312 2.4343  0.3067  2.3615  0.6868  2.4931  0.5543  15.237  2.2537 15.707  1.7646 -0.4704351     2.862327  
1 1 1 0   30 14 o 26.513  1.4153 7.1596  0.5303  6.7795  1.0428  7.5529  1.0791  25.792  2.0215 27.234  1.9812 -1.441412      2.830510  
1 1 1 0   30 15 o 39.075  2.4003 16.416  1.3026  17.304  2.4087  15.371  2.8368  40.529  2.9715 37.620  3.7703 2.908772       4.800568  
1 1 1 0   30 16 o 5.7744  1.2174 0.3457  0.1070  0.3645  0.2134  0.3269  0.2146  5.9053  1.7092 5.6435  1.7341 0.2618442      2.434883  
1 1 1 0   30 17 o 18.038  1.4852 3.4359  0.3736  2.9679  0.7734  3.8732  0.7227  16.756  2.3079 19.321  1.8702 -2.565687      2.970475  
1 1 1 0   30 18 o 17.410  2.1140 3.5324  0.4835  3.0627  1.1018  3.8998  0.8617  15.805  3.5697 19.015  2.2658 -3.210732      4.228037  
1 1 1 0   30 19 o 6.8509  1.5509 0.5186  0.1726  0.4011  0.3993  0.6081  0.3040  6.3657  2.3603 7.3361  2.0124 -0.9703965     3.101753  
1 1 1 0   30 20 o 8.6624  1.7686 0.9102  0.2036  0.8991  0.7189  0.9146  0.2840  8.2587  3.1419 9.0661  1.6251 -0.8073206     3.537298  
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  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   31 6  f 23.798  2.4097 0.0000  0.0000  ?       ?       5.6906  1.1469  ?       ?      23.798  2.4097 ?              ?         
1 1 1 0   31 7  o 75.418  1.4087 0.0000  0.0000  ?       ?       57.001  2.1249  ?       ?      75.418  1.4087 ?              ?         
1 1 1 0   31 8  o 40.455  1.7451 16.478  0.9045  16.419  1.4410  16.576  2.4292  40.436  1.7818 40.473  3.0010 -0.3749084E-01 3.490113  
1 1 1 0   31 9  o 84.754  0.8202 71.440  0.9148  69.555  1.4898  74.440  2.3701  83.350  0.8937 86.157  1.3755 -2.807434      1.640309  
1 1 1 0   31 10 o 10.453  0.9390 1.0714  0.1323  0.9615  0.2181  1.2406  0.3361  9.7933  1.1135 11.112  1.5124 -1.318996      1.878078  
1 1 1 0   31 11 o 33.702  1.7970 11.458  0.8409  10.832  1.4913  12.267  1.9281  32.705  2.2798 34.699  2.7782 -1.993702      3.593924  
1 1 1 0   31 12 o 51.433  3.1179 28.139  2.2622  27.771  4.3341  28.540  4.7320  51.204  4.2322 51.661  4.5799 -0.4576263     6.235894  
1 1 1 0   31 13 o 18.447  1.2715 3.3971  0.3258  2.9788  0.5708  3.9534  0.7593  17.161  1.6630 19.732  1.9239 -2.571127      2.543009  
1 1 1 0   31 14 o 23.968  1.7818 5.9304  0.6027  5.8804  1.1605  5.9844  1.2541  23.890  2.4289 24.047  2.6076 -0.1564865     3.563565  
1 1 1 0   31 15 o 42.645  6.5679 29.181  3.8493  29.737  7.8556  28.647  7.5476  42.789  9.4331 42.501  9.1416 0.2888527      13.13590  
1 1 1 0   31 16 o 21.359  1.4864 4.7899  0.4422  5.3343  0.8461  4.1938  0.9266  22.732  1.8610 19.985  2.3182 2.747450       2.972725  
1 1 1 0   31 17 o 5.2167  1.1276 0.2673  0.0948  0.1356  0.1752  0.4225  0.2065  4.1531  1.5586 6.2802  1.6300 -2.127091      2.255241  
1 1 1 0   31 18 o 18.357  1.8210 3.7937  0.4699  4.0761  1.0199  3.5523  0.8715  18.883  2.7006 17.832  2.4436 1.051413       3.642030  
1 1 1 0   31 19 o 8.9718  1.9924 0.9836  0.2623  1.0593  0.7900  0.9460  0.3926  8.9725  3.3213 8.9711  2.2016 0.1461983E-02  3.984719  
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  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   32 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   32 7  o 3.5862  1.1773 0.0000  0.0000  ?       ?       0.1231  0.0975  ?       ?      3.5862  1.1773 ?              ?         
1 1 1 0   32 8  o 8.3482  0.7715 0.6709  0.0873  0.5369  0.1430  0.8809  0.2240  7.3218  0.9764 9.3746  1.1948 -2.052796      1.543025  
1 1 1 0   32 9  o 28.405  1.7359 8.1579  0.6964  7.6363  1.3418  8.7206  1.4478  27.465  2.4429 29.346  2.4668 -1.881773      3.471705  
1 1 1 0   32 10 o 17.906  1.1031 3.2100  0.2779  2.9605  0.5159  3.5013  0.6023  17.159  1.5033 18.652  1.6146 -1.493603      2.206117  
1 1 1 0   32 11 o 42.515  2.2537 18.718  1.3441  19.360  2.5411  17.998  2.8536  43.398  2.9277 41.633  3.4270 1.764221       4.507333  
1 1 1 0   32 12 f 46.644  3.0902 23.348  1.9056  23.413  3.1739  23.250  4.7688  47.381  3.3493 45.907  5.1941 1.473957       6.180301  
1 1 1 0   32 13 o 33.108  2.1136 11.383  0.9872  10.501  1.8740  12.364  2.0863  31.775  2.9489 34.442  3.0287 -2.667120      4.227170  
1 1 1 0   32 14 o 29.778  1.8512 9.2842  0.7760  9.5456  1.4895  8.9999  1.6202  30.293  2.4586 29.263  2.7683 1.029869       3.702430  
1 1 1 0   32 15 o 23.597  1.8482 5.8987  0.6167  5.9208  1.2280  5.8764  1.2390  23.651  2.5960 23.544  2.6312 0.1066475      3.696327  
1 1 1 0   32 16 o 8.9816  1.2845 0.8576  0.1602  1.0446  0.3237  0.6743  0.3171  10.077  1.6060 7.8865  2.0052 2.190259       2.569031  
1 1 1 0   32 17 o 16.830  2.3630 3.3929  0.5255  3.3473  1.2762  3.4248  0.8932  16.056  3.9873 17.603  2.5372 -1.546280      4.726091  
1 1 1 0   32 18 o 4.4987  1.1336 0.1799  0.0892  0.1031  0.1515  0.2896  0.2167  3.7269  1.4354 5.2705  1.7551 -1.543529      2.267268  
1 1 1 0   32 19 o 4.0174  1.2101 0.0433  0.1117  -0.0932 0.3416  0.1097  0.1660  4.2061  1.9019 3.8287  1.4968 0.3773568      2.420292  
1 1 1 0   33 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   33 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   33 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   33 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   33 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   33 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   33 7  o 25.800  1.7687 0.0000  0.0000  ?       ?       6.6957  0.9127  ?       ?      25.800  1.7687 ?              ?         
1 1 1 0   33 8  o 29.280  1.5131 9.0128  0.5850  10.834  1.0488  6.7158  1.3228  32.826  1.5976 25.735  2.5701 7.091454       3.026187  
1 1 1 0   33 9  o 17.644  1.4109 2.6808  0.2987  1.7539  0.4209  4.9461  1.0285  13.201  1.5941 22.087  2.3283 -8.886699      2.821737  
1 1 1 0   33 10 o 17.583  1.1303 3.1115  0.2806  2.8922  0.5368  3.3517  0.5878  16.937  1.5846 18.230  1.6121 -1.293200      2.260504  
1 1 1 0   33 11 o 10.274  0.8939 1.0641  0.1287  1.2811  0.2675  0.8630  0.2479  11.289  1.1848 9.2585  1.3389 2.030153       1.787806  
1 1 1 0   33 12 o 35.718  2.1491 13.301  1.0835  14.291  2.1765  12.321  2.1575  37.090  2.9341 34.346  3.1409 2.744858       4.298162  
1 1 1 0   33 13 o 14.123  1.1398 1.9611  0.2169  1.6647  0.3541  2.4295  0.5595  12.823  1.3809 15.423  1.8139 -2.599909      2.279660  
1 1 1 0   33 14 f 38.541  3.5701 17.985  1.9122  20.957  3.7948  14.965  3.8546  42.488  4.4658 34.593  5.5713 7.894211       7.140241  
1 1 1 0   33 15 o 21.428  1.7552 4.9022  0.5304  5.2192  1.0492  4.5782  1.0725  22.191  2.3639 20.665  2.5951 1.526712       3.510334  
1 1 1 0   33 16 o 13.096  1.3585 1.8094  0.2514  1.9086  0.5053  1.7112  0.5002  13.469  1.8757 12.723  1.9658 0.7462301      2.717075  
1 1 1 0   33 17 o 22.250  2.8408 6.6728  0.8590  7.3061  1.6386  5.9750  1.8055  24.271  3.3755 20.228  4.5702 4.042831       5.681624  
1 1 1 0   33 18 o 18.796  3.0684 5.6665  0.7998  5.5746  1.5997  5.7583  1.5995  18.559  4.3758 19.033  4.3027 -0.4731560     6.136858  
1 1 1 0   34 0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   34 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   34 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   34 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   34 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   34 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   34 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   34 7  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   34 8  o 56.520  1.9983 0.0000  0.0000  ?       ?       32.301  2.2589  ?       ?      56.520  1.9983 ?              ?         
1 1 1 0   34 9  o 27.716  1.3960 8.3341  0.4871  10.433  0.8484  5.5045  1.1436  32.207  1.3171 23.226  2.4619 8.980621       2.792074  
1 1 1 0   34 10 o 14.581  1.1483 2.0899  0.2295  1.7494  0.3864  2.5881  0.5653  13.172  1.4666 15.991  1.7674 -2.819360      2.296651  
1 1 1 0   34 11 o 22.886  1.6171 5.3671  0.5219  4.8352  1.0300  5.9135  1.0580  21.716  2.3716 24.057  2.1989 -2.341417      3.234153  
1 1 1 0   34 12 o 16.336  1.2622 2.7211  0.2913  2.5332  0.5669  2.9196  0.5990  15.753  1.7993 16.918  1.7705 -1.164276      2.524313  
1 1 1 0   34 13 o 30.803  2.9346 10.934  1.2079  13.287  2.3726  8.4933  2.4606  34.939  3.3953 26.666  4.7875 8.273233       5.869280  
1 1 1 0   34 14 o 16.438  1.2899 2.7663  0.2974  2.3263  0.5436  3.2979  0.6566  15.011  1.8106 17.864  1.8378 -2.853436      2.579838  
1 1 1 0   34 15 o 6.1895  1.3528 0.3991  0.1278  0.3666  0.2240  0.4423  0.2976  5.8931  1.7639 6.4859  2.0516 -0.5928102     2.705628  
1 1 1 0   34 16 o 18.302  2.2464 4.0172  0.5688  4.4193  1.1938  3.6512  1.0863  19.325  3.0887 17.278  3.2628 2.046982       4.492872  
1 1 1 0   34 17 f 5.8175  1.1944 0.3689  0.1046  0.2890  0.1966  0.4597  0.2234  5.2081  1.6698 6.4270  1.7083 -1.218913      2.388805  
1 1 1 0   34 18 o 14.066  2.4290 2.9287  0.4790  2.9678  0.9289  2.8871  0.9891  14.382  3.2978 13.749  3.5672 0.6331072      4.857971  
1 1 1 0   35 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   35 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   35 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   35 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   35 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   35 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   35 7  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   35 8  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   35 9  o 46.708  2.3369 0.0000  0.0000  ?       ?       22.324  2.1830  ?       ?      46.708  2.3369 ?              ?         
1 1 1 0   35 10 o 18.840  1.6190 3.4030  0.4003  2.6068  0.6221  4.8399  1.1227  16.009  1.9429 21.671  2.5903 -5.662313      3.237986  
1 1 1 0   35 11 o 7.6953  0.9729 0.6371  0.0884  0.6979  0.1374  0.5274  0.2483  8.3357  0.8241 7.0548  1.7627 1.280918       1.945880  
1 1 1 0   35 12 o 18.497  1.4104 3.4597  0.3605  4.0821  0.8582  3.0089  0.6215  19.859  2.1607 17.136  1.8135 2.723040       2.820900  
1 1 1 0   35 13 f 8.3876  1.1978 0.7548  0.1366  0.8946  0.2504  0.5870  0.3007  9.3794  1.3350 7.3958  1.9892 1.983580       2.395692  
1 1 1 0   35 14 o 13.988  1.2494 2.0191  0.2459  1.7430  0.4615  2.3342  0.5266  12.965  1.7797 15.011  1.7541 -2.046047      2.498857  
1 1 1 0   35 15 o 17.742  1.8898 3.5390  0.4700  3.5888  0.8832  3.4824  1.0048  18.031  2.4490 17.452  2.8787 0.5797329      3.779512  
1 1 1 0   35 16 o 18.643  2.8249 4.7967  0.7167  6.0753  1.6283  3.7915  1.2802  20.843  4.0507 16.443  3.9386 4.400219       5.649852  
1 1 1 0   35 17 o 8.7045  1.1980 0.8499  0.1415  0.9162  0.2572  0.7689  0.3143  9.2820  1.3857 8.1269  1.9546 1.155140       2.395932  
1 1 1 0   36 0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   36 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   36 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   36 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   36 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   36 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   36 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   36 7  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   36 8  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   36 9  f 10.622  0.8946 0.0000  0.0000  ?       ?       1.1328  0.1901  ?       ?      10.622  0.8946 ?              ?         
1 1 1 0   36 10 o 39.315  2.7828 0.0000  0.0000  ?       ?       16.240  2.1881  ?       ?      39.315  2.7828 ?              ?         
1 1 1 0   36 11 o 12.475  1.0610 1.5017  0.1742  1.2217  0.2734  1.9931  0.4800  10.989  1.2441 13.962  1.7190 -2.973057      2.121960  
1 1 1 0   36 12 o 11.898  0.9568 1.4393  0.1597  1.4319  0.2973  1.4478  0.3450  11.879  1.2515 11.916  1.4477 -0.3667355E-01 1.913669  
1 1 1 0   36 13 o 13.586  1.3655 1.9283  0.2611  2.0312  0.5059  1.8186  0.5396  13.996  1.8072 13.177  2.0476 0.8191938      2.731048  
1 1 1 0   36 14 o 12.152  2.0291 1.6752  0.3172  1.9345  0.8799  1.5290  0.4960  12.537  3.4168 11.767  2.1895 0.7695408      4.058103  
1 1 1 0   36 15 o 17.172  1.7490 3.3504  0.4243  3.1315  0.8242  3.5828  0.8745  16.585  2.4848 17.759  2.4622 -1.174387      3.498082  
1 1 1 0   36 16 o 4.9347  1.1554 0.2570  0.0930  0.2625  0.1640  0.2497  0.2150  4.9191  1.5170 4.9502  1.7432 -0.3106260E-01 2.310822  
1 1 1 0   37 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   37 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   37 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   37 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   37 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   37 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   37 7  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   37 8  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   37 9  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   37 10 o 11.658  1.2436 0.0000  0.0000  ?       ?       1.3757  0.2899  ?       ?      11.658  1.2436 ?              ?         
1 1 1 0   37 11 o 18.791  2.3282 0.0000  0.0000  ?       ?       3.7138  0.8750  ?       ?      18.791  2.3282 ?              ?         
1 1 1 0   37 12 o 15.210  1.5491 2.3840  0.3263  1.8319  0.5665  3.1341  0.7697  13.196  2.1466 17.225  2.2342 -4.028955      3.098263  
1 1 1 0   37 13 o 10.484  1.1353 1.1655  0.1617  1.2558  0.3041  1.0632  0.3451  11.043  1.3771 9.9252  1.8053 1.117530       2.270581  
1 1 1 0   37 14 o 12.833  2.1399 1.9484  0.3464  1.8138  0.5225  2.2132  1.0282  12.914  2.0230 12.752  3.7716 0.1615143      4.279883  
1 1 1 0   37 15 o 8.8532  1.1310 0.8457  0.1378  1.6251  0.3306  0.2889  0.2362  12.432  1.3297 5.2747  1.8300 7.157037       2.262040  
1 1 1 0   37 16 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   38 0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   38 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   38 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   38 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   38 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   38 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   38 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   38 7  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   38 8  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   38 9  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   38 10 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   38 11 o 10.149  1.3823 0.0000  0.0000  ?       ?       1.0528  0.2806  ?       ?      10.149  1.3823 ?              ?         
1 1 1 0   38 12 o 12.618  1.9611 0.0000  0.0000  ?       ?       1.6886  0.4949  ?       ?      12.618  1.9611 ?              ?         
1 1 1 0   38 13 o 10.053  1.9728 1.0009  0.2010  0.8134  0.2550  1.6981  0.9485  8.8269  1.4446 11.279  3.6716 -2.452455      3.945593  
1 1 1 0   38 14 o 10.592  4.3054 0.0000  0.0000  ?       ?       1.8190  1.4326  ?       ?      10.592  4.3054 ?              ?         
1 1 1 0   38 15 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   39 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   39 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   39 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   39 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   39 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   39 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   39 7  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   39 8  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   39 9  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   39 10 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   39 11 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   39 12 o 7.4384  1.4310 0.0000  0.0000  ?       ?       0.5944  0.2053  ?       ?      7.4384  1.4310 ?              ?         
1 1 1 0   39 13 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   39 14 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   40 0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   40 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   40 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   40 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   40 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   40 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   40 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   40 7  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   40 8  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   40 9  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   40 10 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   40 11 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   40 12 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   40 13 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   41 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   41 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   41 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   41 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   41 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   41 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   41 7  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   41 8  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   41 9  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   41 10 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   41 11 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   41 12 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   42 0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   42 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   42 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   42 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   42 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   42 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   42 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   42 7  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   42 8  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   42 9  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   42 10 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   42 11 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   43 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   43 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   43 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   43 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   43 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   43 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   43 7  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   43 8  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   43 9  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   44 0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   44 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   44 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   44 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   44 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   44 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   44 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   44 7  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   44 8  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   45 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   45 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   45 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   45 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   45 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   45 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   46 0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   46 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0   46 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   0  0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   0  1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   0  2  o 115.955 3.1873 134.841 7.3794  134.841 7.3794  134.841 7.3794  115.955 3.1873 115.955 3.1873 0.000000       0.000000  
1 1 1 1   0  3  o 35.756  2.1034 13.136  0.8586  12.838  2.6336  13.280  1.2739  35.203  3.8195 36.309  1.7631 0.000000       0.000000  
1 1 1 1   0  4  o 147.890 1.9265 218.221 3.8398  214.138 6.4859  224.146 9.4115  146.245 2.2186 149.535 3.1500 -0.000000      0.000000  
1 1 1 1   0  5  o 85.406  1.3878 73.064  1.6653  72.526  3.1358  73.673  3.5514  85.081  1.8448 85.731  2.0739 -0.000000      0.000000  
1 1 1 1   0  6  o 17.272  1.2536 3.0785  0.3003  3.1612  0.6006  2.9959  0.6006  17.519  1.7456 17.025  1.7996 -0.000000      0.000000  
1 1 1 1   0  7  o 316.543 2.3021 1002.21 10.131  992.711 18.267  1014.04 22.745  314.904 2.9009 318.181 3.5753 -0.000000      0.000000  
1 1 1 1   0  8  o 8.4323  2.0553 0.8842  0.2053  1.0875  0.5624  0.7674  0.3233  8.9798  3.3674 7.8847  2.3576 0.000000       0.000000  
1 1 1 1   0  9  o 97.332  1.9707 94.347  2.6481  100.477 6.1448  89.705  4.6535  100.066 3.0768 94.598  2.4633 0.000000       0.000000  
1 1 1 1   0  10 o 119.594 3.8757 147.222 4.9689  137.065 16.587  151.565 7.0940  116.213 7.1935 122.976 2.8878 0.000000       0.000000  
1 1 1 1   0  11 o 230.932 2.6351 531.415 7.9748  547.246 20.725  521.513 12.963  233.623 4.4391 228.240 2.8407 0.000000       0.000000  
1 1 1 1   0  12 o 32.897  2.2954 11.494  0.9140  9.9891  2.4438  12.393  1.4600  30.788  4.0818 35.007  2.1011 0.000000       0.000000  
1 1 1 1   0  13 o 220.188 2.6908 480.764 7.7987  460.519 12.657  513.262 20.317  214.368 2.9535 226.009 4.4988 -0.000000      0.000000  
1 1 1 1   0  14 o 98.485  2.5491 97.316  5.0136  97.316  5.0136  97.316  5.0136  98.485  2.5491 98.485  2.5491 -0.000000      0.000000  
1 1 1 1   0  15 o 49.580  2.3275 24.781  2.2971  24.781  2.2971  24.781  2.2971  49.580  2.3275 49.580  2.3275 0.000000       0.000000  
1 1 1 1   0  16 o 66.754  3.1674 44.983  4.2084  44.983  4.2084  44.983  4.2084  66.754  3.1674 66.754  3.1674 0.000000       0.000000  
1 1 1 1   0  17 o 23.082  1.8941 5.4404  0.8629  5.4404  0.8629  5.4404  0.8629  23.082  1.8941 23.082  1.8941 0.000000       0.000000  
1 1 1 1   0  18 o 67.609  2.4644 45.993  3.3227  45.993  3.3227  45.993  3.3227  67.609  2.4644 67.609  2.4644 0.000000       0.000000  
1 1 1 1   0  19 o 50.174  2.1994 25.374  2.1979  25.374  2.1979  25.374  2.1979  50.174  2.1994 50.174  2.1994 0.000000       0.000000  
1 1 1 1   0  20 o 73.627  2.4797 54.637  3.6424  54.637  3.6424  54.637  3.6424  73.627  2.4797 73.627  2.4797 0.000000       0.000000  
1 1 1 1   0  21 o 63.904  2.7825 41.452  3.5418  41.452  3.5418  41.452  3.5418  63.904  2.7825 63.904  2.7825 0.000000       0.000000  
1 1 1 1   0  22 o 14.615  1.8911 2.2552  0.5380  2.2552  0.5380  2.2552  0.5380  14.615  1.8911 14.615  1.8911 0.000000       0.000000  
1 1 1 1   0  23 o 5.4487  3.1923 0.3846  0.5728  0.3846  0.5728  0.3846  0.5728  5.4487  3.1923 5.4487  3.1923 -0.000000      0.000000  
1 1 1 1   0  24 f 33.971  5.3404 13.537  3.4177  13.537  3.4177  13.537  3.4177  33.971  5.3404 33.971  5.3404 -0.000000      0.000000  
1 1 1 1   0  25 o 20.415  3.9073 4.9799  1.4302  4.9799  1.4302  4.9799  1.4302  20.415  3.9073 20.415  3.9073 0.000000       0.000000  
1 1 1 1   0  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   1  0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   1  1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   1  2  o 116.507 1.5946 135.925 2.6187  138.070 5.0300  133.595 5.4625  117.471 2.1410 115.544 2.3638 1.926704       3.189262  
1 1 1 1   1  3  o 126.874 1.3371 160.601 2.3299  164.309 5.4545  157.837 4.0673  128.139 2.1284 125.608 1.6190 2.530930       2.674186  
1 1 1 1   1  4  o 32.338  1.5698 10.782  0.6883  7.9426  1.4518  13.342  1.3089  28.162  2.5777 36.514  1.7924 -8.351833      3.139572  
1 1 1 1   1  5  o 48.022  0.9967 22.921  0.6698  24.917  1.4957  21.303  1.2129  49.901  1.4987 46.143  1.3143 3.757603       1.993382  
1 1 1 1   1  6  o 44.230  1.0928 19.586  0.6831  18.900  1.3729  20.266  1.3596  43.458  1.5796 45.003  1.5106 -1.544537      2.185641  
1 1 1 1   1  7  o 191.480 1.2066 366.848 3.2674  368.153 6.5539  365.551 6.5159  191.819 1.7083 191.141 1.7045 0.6786499      2.413230  
1 1 1 1   1  8  o 265.039 1.4575 702.773 5.4201  701.961 10.104  703.713 11.692  264.884 1.9073 265.193 2.2044 -0.3094788     2.914969  
1 1 1 1   1  9  o 170.254 1.5471 289.998 3.7108  289.143 7.0577  290.946 7.8249  169.995 2.0759 170.513 2.2945 -0.5184784     3.094185  
1 1 1 1   1  10 o 206.645 1.8694 427.393 5.4627  421.861 10.831  433.022 11.021  205.296 2.6380 207.993 2.6495 -2.697266      3.738775  
1 1 1 1   1  11 o 110.361 1.9678 121.073 2.9847  115.792 5.1776  128.262 7.0473  107.557 2.4069 113.165 3.1137 -5.608627      3.935520  
1 1 1 1   1  12 o 51.071  1.7789 26.077  1.2825  27.514  2.6900  24.768  2.4510  52.411  2.5663 49.731  2.4643 2.680557       3.557892  
1 1 1 1   1  13 o 117.507 1.4726 138.315 2.4242  138.547 4.4954  138.043 5.2617  117.628 1.9109 117.385 2.2412 0.2434006      2.945240  
1 1 1 1   1  14 o 60.735  1.7446 36.880  1.4897  38.537  3.2197  35.452  2.7723  61.994  2.5968 59.477  2.3306 2.517193       3.489259  
1 1 1 1   1  15 o 28.503  1.5847 8.1483  0.6373  8.1046  1.3233  8.1889  1.2296  28.426  2.3276 28.580  2.1511 -0.1537399     3.169368  
1 1 1 1   1  16 o 113.013 1.7591 128.146 2.8029  128.354 5.8746  127.956 5.3604  113.084 2.5975 112.943 2.3731 0.1407471      3.518268  
1 1 1 1   1  17 o 73.086  2.0703 53.655  2.1210  53.139  3.9278  54.261  4.6107  72.733  2.7002 73.438  3.1392 -0.7055588     4.140682  
1 1 1 1   1  18 o 28.702  1.3093 8.2490  0.5300  8.0259  1.0097  8.4955  1.1158  28.297  1.7841 29.108  1.9166 -0.8107967     2.618520  
1 1 1 1   1  19 o 11.415  2.1006 1.3189  0.3401  0.9238  0.5919  1.8527  0.7997  9.5367  2.8702 13.293  3.0679 -3.756402      4.201172  
1 1 1 1   1  20 o 43.839  1.1717 19.324  0.7185  19.623  1.3309  18.973  1.5612  44.224  1.5047 43.454  1.7964 0.7698097      2.343369  
1 1 1 1   1  21 o 34.759  1.5496 12.242  0.7592  11.812  1.5714  12.643  1.4689  34.148  2.3008 35.370  2.0765 -1.222122      3.099275  
1 1 1 1   1  22 o 67.057  4.2192 50.999  3.8232  50.635  9.0758  51.264  6.6058  65.457  6.9327 68.657  4.8107 -3.200592      8.438344  
1 1 1 1   1  23 o 24.838  2.2362 6.6062  0.7740  7.1458  1.4621  5.9992  1.6445  26.084  2.8028 23.593  3.4852 2.490812       4.472353  
1 1 1 1   1  24 o 19.529  2.8738 4.1095  1.1225  4.1095  1.1225  ?       ?       19.529  2.8738 ?       ?      ?              ?         
1 1 1 1   1  25 o 33.919  4.8355 19.879  2.2617  18.983  4.7699  20.686  4.3013  31.153  7.6917 36.686  5.8623 -5.532801      9.671022  
1 1 1 1   1  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   2  0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   2  1  o 94.900  1.4239 90.220  1.9046  92.872  3.6777  87.371  3.9506  96.350  1.9085 93.449  2.1138 2.901253       2.847884  
1 1 1 1   2  2  o 113.765 1.2865 129.530 2.0508  130.141 3.8093  128.818 4.4427  114.060 1.6699 113.471 1.9576 0.5889282      2.573083  
1 1 1 1   2  3  o 43.380  1.0534 18.462  0.6095  20.681  1.5708  17.056  0.9959  45.465  1.7274 41.294  1.2059 4.171528       2.106728  
1 1 1 1   2  4  o 306.224 1.7954 941.796 7.4012  924.406 17.952  953.994 12.593  303.730 2.9553 308.718 2.0395 -4.987610      3.590738  
1 1 1 1   2  5  o 67.317  0.8931 45.569  0.8394  42.645  1.8045  48.113  1.5694  65.284  1.3820 69.350  1.1315 -4.066048      1.786129  
1 1 1 1   2  6  o 131.382 1.2582 172.552 2.3188  175.729 5.0360  169.841 4.2975  132.493 1.9005 130.271 1.6495 2.221695       2.516456  
1 1 1 1   2  7  o 171.753 1.4039 295.074 3.3227  294.217 5.8688  296.191 7.6590  171.482 1.7112 172.024 2.2261 -0.5423126     2.807819  
1 1 1 1   2  8  f 107.105 1.3249 113.781 1.9332  108.695 3.2949  121.002 4.6780  104.241 1.5804 109.969 2.1270 -5.728958      2.649858  
1 1 1 1   2  9  o 276.858 1.6591 767.054 6.4956  767.606 12.920  766.495 13.063  276.959 2.3325 276.756 2.3600 0.2028503      3.318151  
1 1 1 1   2  10 o 219.019 1.7930 479.976 5.5480  485.282 11.427  474.970 10.784  220.190 2.5948 217.847 2.4750 2.343048       3.585920  
1 1 1 1   2  11 o 209.766 1.9143 440.512 5.6649  440.966 11.809  440.093 10.888  209.860 2.8136 209.672 2.5963 0.1882782      3.828511  
1 1 1 1   2  12 o 63.514  2.0450 39.684  1.7887  35.046  3.0644  46.187  4.2969  59.151  2.5904 67.878  3.1652 -8.726875      4.090017  
1 1 1 1   2  13 o 125.000 2.4122 157.569 3.9683  153.934 10.063  159.936 6.5519  123.692 4.0679 126.308 2.5936 -2.616707      4.824370  
1 1 1 1   2  14 o 84.690  1.8024 71.253  1.9066  74.246  5.4044  69.622  2.9460  85.993  3.1423 83.387  1.7664 2.606712       3.604804  
1 1 1 1   2  15 o 97.209  2.4229 95.017  3.3262  102.843 6.8726  87.676  6.4460  101.089 3.3993 93.328  3.4534 7.761154       4.845732  
1 1 1 1   2  16 o 81.058  2.1311 66.057  2.4414  68.833  4.8874  63.287  4.8781  82.768  2.9524 79.348  3.0739 3.420174       4.262118  
1 1 1 1   2  17 o 30.147  1.4391 8.7614  0.5924  12.282  1.4807  6.4138  0.9873  34.998  2.1155 25.296  1.9516 9.701864       2.878171  
1 1 1 1   2  18 o 38.718  1.5484 14.827  0.8318  13.162  1.4539  17.053  1.9441  36.226  2.0068 41.211  2.3587 -4.985146      3.096840  
1 1 1 1   2  19 o 21.553  1.5723 4.6645  0.4788  4.3558  0.9354  4.9882  0.9808  20.821  2.2462 22.284  2.2007 -1.462297      3.144541  
1 1 1 1   2  20 o 61.037  1.8721 37.587  1.5898  37.083  2.8690  38.214  3.5658  60.642  2.3655 61.431  2.9023 -0.7891541     3.744166  
1 1 1 1   2  21 o 85.880  3.1863 77.471  3.8694  76.130  7.6458  78.846  7.8341  85.142  4.4900 86.618  4.5222 -1.475784      6.372650  
1 1 1 1   2  22 o 8.8271  1.6567 0.7718  0.2087  1.2627  0.5234  0.4463  0.3470  10.902  2.4589 6.7526  2.2208 4.148994       3.313318  
1 1 1 1   2  23 o 21.555  2.3245 5.1045  0.6573  5.6073  1.1707  4.4607  1.4991  23.208  2.5221 19.902  3.9053 3.306252       4.648949  
1 1 1 1   2  24 o 6.9173  1.9926 0.2326  0.3029  0.0237  0.5327  0.5079  0.7020  5.8805  2.5235 7.9541  3.0845 -2.073542      3.985242  
1 1 1 1   2  25 o 13.196  1.8714 1.9642  0.3448  1.0770  0.6278  3.0449  0.7648  9.6170  2.9686 16.776  2.2794 -7.158854      3.742736  
1 1 1 1   2  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   3  0  o 126.315 1.5217 159.690 2.7149  161.456 5.2962  157.832 5.5701  127.034 2.0846 125.596 2.2175 1.438019       3.043464  
1 1 1 1   3  1  o 145.254 1.6064 211.100 3.2996  213.396 6.6687  208.851 6.5310  146.035 2.2833 144.473 2.2603 1.562790       3.212820  
1 1 1 1   3  2  o 249.127 1.9791 624.954 6.3242  635.899 10.150  606.861 16.778  252.101 2.0131 246.152 3.4080 5.949234       3.958145  
1 1 1 1   3  3  o 353.361 1.5870 1251.06 7.8885  1226.96 16.662  1272.72 14.981  350.107 2.3796 356.615 2.1005 -6.507751      3.174024  
1 1 1 1   3  4  o 153.925 1.2346 236.397 2.6417  243.728 5.9740  230.586 4.7360  156.046 1.9142 151.804 1.5599 4.241867       2.469288  
1 1 1 1   3  5  o 104.966 1.4520 107.837 2.0283  122.878 5.2762  98.444  3.2949  110.755 2.3819 99.178  1.6611 11.57732       2.903965  
1 1 1 1   3  6  o 191.178 1.5172 366.057 3.9837  365.333 9.2514  366.604 6.9963  190.977 2.4221 191.378 1.8279 -0.4008789     3.034444  
1 1 1 1   3  7  o 158.950 1.4376 252.908 3.2295  257.094 6.3664  248.598 6.5542  160.288 1.9859 157.612 2.0792 2.675873       2.875252  
1 1 1 1   3  8  o 134.178 1.4723 180.114 2.7864  180.659 5.8241  179.615 5.3422  134.370 2.1672 133.987 1.9936 0.3829651      2.944651  
1 1 1 1   3  9  o 337.260 1.5817 1138.44 7.4891  1141.82 14.017  1134.57 16.082  337.812 2.0746 336.707 2.3881 1.105164       3.163364  
1 1 1 1   3  10 f 93.592  2.2162 87.681  2.9253  88.462  6.1287  86.968  5.5967  93.986  3.2604 93.199  3.0025 0.7867584      4.432353  
1 1 1 1   3  11 o 154.256 2.0248 238.327 4.4107  240.492 8.5807  236.037 9.0758  154.984 2.7683 153.528 2.9557 1.455307       4.049667  
1 1 1 1   3  12 o 77.287  1.9347 59.996  1.8202  59.350  5.2787  60.337  2.7782  76.928  3.4309 77.646  1.7890 -0.7178726     3.869322  
1 1 1 1   3  13 o 179.685 2.1492 325.991 5.3135  308.875 12.051  339.490 9.5043  175.353 3.4361 184.018 2.5824 -8.665070      4.298348  
1 1 1 1   3  14 o 63.254  2.0920 40.315  1.8607  36.562  3.7996  43.918  3.6465  60.343  3.1484 66.166  2.7556 -5.823578      4.183938  
1 1 1 1   3  15 o 138.329 3.1581 191.829 5.1932  198.341 15.775  188.633 7.7419  139.614 5.6494 137.044 2.8246 2.570435       6.316148  
1 1 1 1   3  16 o 72.397  2.2205 52.370  2.2550  57.228  4.9805  48.350  4.1208  75.426  3.3016 69.368  2.9702 6.057755       4.441004  
1 1 1 1   3  17 f 53.573  1.6887 28.802  1.2779  28.807  2.4863  28.798  2.6292  53.583  2.3201 53.564  2.4543 0.1910019E-01  3.377319  
1 1 1 1   3  18 o 108.787 3.2615 120.280 5.0129  118.053 10.209  122.428 9.8489  107.751 4.7374 109.824 4.4839 -2.072655      6.522934  
1 1 1 1   3  19 o 25.138  1.3972 6.2775  0.4920  7.3268  1.1018  5.4311  0.8888  27.013  2.0393 23.263  1.9103 3.749960       2.794327  
1 1 1 1   3  20 o 62.719  2.4069 40.603  2.0103  37.054  4.8490  43.117  3.4340  60.122  4.0326 65.316  2.6287 -5.193893      4.813723  
1 1 1 1   3  21 o 62.142  2.0951 38.825  1.7936  34.602  3.0818  44.706  4.2908  58.306  2.6428 65.978  3.2517 -7.671902      4.190166  
1 1 1 1   3  22 o 57.015  2.7868 34.494  2.2076  34.807  4.9448  34.241  3.9880  56.889  4.3460 57.141  3.4896 -0.2521591     5.573585  
1 1 1 1   3  23 o 18.974  1.6383 3.8147  0.3931  1.9396  0.7074  6.1601  0.8849  13.386  2.7370 24.561  1.8013 -11.17528      3.276580  
1 1 1 1   3  24 o 52.660  4.2956 37.515  3.1916  39.861  6.7233  35.396  6.0758  53.832  6.2447 51.487  5.9003 2.345039       8.591212  
1 1 1 1   3  25 o 15.467  1.9607 2.7193  0.4180  3.1082  0.8581  2.3499  0.8150  16.770  2.5583 14.164  2.9719 2.606665       3.921426  
1 1 1 1   3  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   4  0  o 237.801 2.3170 566.049 7.7890  578.831 15.926  553.813 15.245  240.425 3.3120 235.178 3.2413 5.246170       4.634095  
1 1 1 1   4  1  o 251.159 1.5737 631.495 5.5090  634.060 10.046  628.382 12.198  251.740 1.9954 250.578 2.4339 1.161514       3.147304  
1 1 1 1   4  2  o 248.974 1.4075 620.248 4.9556  621.189 9.9356  619.312 9.8870  249.162 1.9938 248.786 1.9871 0.3762817      2.814903  
1 1 1 1   4  3  f 93.560  1.2503 87.572  1.6535  86.682  3.2371  88.501  3.3799  93.076  1.7390 94.045  1.7970 -0.9694138     2.500635  
1 1 1 1   4  4  o 112.127 1.2774 125.343 1.9889  130.292 4.5243  121.461 3.5492  114.083 1.9829 110.170 1.6108 3.913567       2.554706  
1 1 1 1   4  5  o 79.482  0.9472 63.145  1.0600  64.365  2.2542  62.062  2.0009  80.204  1.4053 78.760  1.2703 1.443481       1.894324  
1 1 1 1   4  6  o 86.906  1.2831 74.745  1.5410  69.011  2.6840  82.478  3.6189  83.043  1.6160 90.769  1.9935 -7.725220      2.566184  
1 1 1 1   4  7  o 108.353 1.7985 118.007 2.6468  114.543 6.2660  120.541 4.5825  106.953 2.9293 109.754 2.0876 -2.800682      3.597077  
1 1 1 1   4  8  o 65.912  1.1566 43.395  1.0759  41.789  2.0549  45.160  2.2581  64.634  1.5897 67.190  1.6804 -2.555740      2.313170  
1 1 1 1   4  9  o 190.428 1.7408 363.404 4.5724  359.159 10.455  366.704 8.1262  189.419 2.7598 191.438 2.1224 -2.018829      3.481550  
1 1 1 1   4  10 o 282.746 2.3650 803.130 9.3226  775.310 20.401  826.542 17.168  278.178 3.6669 287.315 2.9876 -9.135956      4.729915  
1 1 1 1   4  11 o 77.663  1.6093 59.800  1.6401  62.915  4.2864  57.870  2.6565  79.272  2.7036 76.053  1.7465 3.218773       3.218620  
1 1 1 1   4  12 o 7.6376  1.8158 0.5298  0.2375  0.3400  0.4953  0.7047  0.4562  6.9147  2.6145 8.3606  2.5205 -1.445880      3.631596  
1 1 1 1   4  13 o 51.583  1.8015 26.515  1.2272  27.443  3.1512  25.922  2.0099  52.292  3.0131 50.875  1.9754 1.417042       3.602920  
1 1 1 1   4  14 f 148.904 2.3374 223.116 4.8938  216.873 10.326  228.740 9.3026  146.875 3.5152 150.933 3.0817 -4.057755      4.674778  
1 1 1 1   4  15 o 53.800  1.6810 29.033  1.2789  29.701  2.5785  28.375  2.5373  54.415  2.3693 53.186  2.3853 1.229298       3.362025  
1 1 1 1   4  16 o 69.700  2.2594 48.877  2.2250  47.284  4.5001  50.436  4.4012  68.566  3.2816 70.835  3.1067 -2.269356      4.518862  
1 1 1 1   4  17 o 39.826  1.3673 15.909  0.7678  16.183  1.4792  15.614  1.5965  40.186  1.8404 39.466  2.0227 0.7206573      2.734667  
1 1 1 1   4  18 o 60.384  1.8599 36.658  1.5847  33.094  3.0956  40.395  3.2470  57.369  2.6979 63.400  2.5608 -6.030560      3.719732  
1 1 1 1   4  19 o 30.277  1.3466 9.1970  0.5750  9.1049  1.0994  9.2980  1.2055  30.123  1.8248 30.432  1.9807 -0.3085003     2.693149  
1 1 1 1   4  20 o 87.645  3.1395 78.745  3.8242  84.321  8.7329  74.402  6.8034  90.128  4.8448 85.162  3.9944 4.965591       6.279077  
1 1 1 1   4  21 f 41.573  2.2387 18.056  1.2730  15.156  2.7813  20.504  2.3475  38.268  3.6340 44.877  2.6155 -6.609383      4.477334  
1 1 1 1   4  22 o 47.770  2.0173 23.685  1.3554  21.340  2.7457  25.970  2.6768  45.326  3.0289 50.214  2.6654 -4.887970      4.034609  
1 1 1 1   4  23 o 20.043  1.4414 4.2279  0.3886  2.6591  0.7534  5.8991  0.8025  16.017  2.3517 24.069  1.6672 -8.051231      2.882739  
1 1 1 1   4  24 o 28.998  2.4111 9.3731  0.9876  8.7247  1.9328  10.051  2.0196  27.928  3.4603 30.068  3.3584 -2.139603      4.822136  
1 1 1 1   4  25 o 8.4105  2.2109 0.6329  0.3038  1.4139  0.9610  0.2719  0.4442  10.705  3.6931 6.1165  2.4315 4.588059       4.421732  
1 1 1 1   4  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   5  0  o 17.407  1.5613 2.9822  0.3766  2.6124  0.6544  3.4835  0.8869  16.158  2.0251 18.657  2.3769 -2.498713      3.122628  
1 1 1 1   5  1  o 124.043 1.3464 153.802 2.3366  152.235 4.2944  155.673 5.1251  123.355 1.7407 124.730 2.0545 -1.374283      2.692740  
1 1 1 1   5  2  o 211.255 1.2579 446.455 3.7566  441.851 7.3673  451.246 7.6652  210.145 1.7529 212.364 1.8047 -2.218994      2.515894  
1 1 1 1   5  3  o 157.593 1.3711 248.583 3.0549  249.333 6.0364  247.815 6.1851  157.835 1.9123 157.350 1.9654 0.4850616      2.742166  
1 1 1 1   5  4  o 166.051 1.1036 275.936 2.5837  275.785 5.4104  276.074 4.9453  166.003 1.6296 166.100 1.4886 -0.9761047E-01 2.207188  
1 1 1 1   5  5  o 58.233  0.9912 33.941  0.8131  34.143  1.5501  33.718  1.7101  58.417  1.3268 58.049  1.4730 0.3683777      1.982422  
1 1 1 1   5  6  o 70.390  0.8480 49.583  0.8433  50.355  1.6539  48.779  1.7208  70.950  1.1655 69.829  1.2322 1.120377       1.696084  
1 1 1 1   5  7  o 225.156 1.3683 507.112 4.3555  499.176 8.5565  515.341 8.8713  223.364 1.9154 226.949 1.9545 -3.585480      2.736529  
1 1 1 1   5  8  o 221.081 1.5337 489.825 4.7484  479.343 10.254  498.865 8.8434  218.864 2.3427 223.298 1.9802 -4.434021      3.067433  
1 1 1 1   5  9  o 182.112 2.0744 332.808 5.2886  322.299 11.392  341.914 9.8709  179.405 3.1751 184.820 2.6704 -5.415298      4.148767  
1 1 1 1   5  10 o 221.008 2.3726 487.871 6.7850  495.046 17.984  483.525 10.896  222.225 4.0463 219.791 2.4787 2.433823       4.745129  
1 1 1 1   5  11 o 161.563 2.7487 259.552 4.9242  267.190 16.439  256.286 7.0299  163.103 5.0395 160.023 2.1965 3.080032       5.497429  
1 1 1 1   5  12 o 237.669 1.9912 566.280 6.5281  563.700 14.959  568.278 11.583  237.128 3.1541 238.210 2.4313 -1.081131      3.982435  
1 1 1 1   5  13 o 6.0818  1.6979 0.2028  0.2152  0.1904  0.4371  0.2149  0.4238  6.0723  2.4127 6.0913  2.3896 -0.1890898E-01 3.395798  
1 1 1 1   5  14 o 95.235  1.5830 90.809  2.0305  91.450  4.9612  90.365  3.4374  95.481  2.5980 94.989  1.8093 0.4924011      3.165940  
1 1 1 1   5  15 o 98.114  2.3545 96.539  2.9431  98.026  8.0074  95.675  4.6535  98.566  4.0619 97.663  2.3824 0.9034576      4.709051  
1 1 1 1   5  16 o 77.490  2.4047 60.576  2.5790  61.798  4.6405  59.048  5.8054  78.430  2.9584 76.551  3.7919 1.878815       4.809386  
1 1 1 1   5  17 o 77.985  2.5408 61.151  2.7452  60.090  4.8911  62.509  6.2572  77.284  3.1644 78.687  3.9761 -1.402855      5.081576  
1 1 1 1   5  18 o 47.960  1.4113 23.106  0.9508  23.580  1.7949  22.571  2.0217  48.495  1.8506 47.426  2.1314 1.068947       2.822677  
1 1 1 1   5  19 f 73.704  1.7922 54.586  1.8620  52.275  3.5198  57.181  3.9534  72.069  2.4419 75.338  2.6238 -3.268661      3.584314  
1 1 1 1   5  20 o 7.8921  1.5319 0.6413  0.1895  0.2854  0.4314  0.9201  0.3379  6.3816  2.4321 9.4027  1.8633 -3.021142      3.063864  
1 1 1 1   5  21 o 25.525  1.8787 6.6668  0.5702  6.5656  1.7006  6.7178  0.8579  25.229  3.3703 25.820  1.6613 -0.5909672     3.757501  
1 1 1 1   5  22 o 32.836  1.4724 11.053  0.6724  10.365  1.4658  11.636  1.2422  31.816  2.3035 33.856  1.8345 -2.040033      2.944747  
1 1 1 1   5  23 o 35.702  1.9425 13.465  0.9659  12.456  2.0761  14.343  1.8064  34.258  3.0300 37.146  2.4314 -2.887394      3.884935  
1 1 1 1   5  24 o 34.623  2.6175 13.667  1.1509  13.497  3.0375  13.772  1.8531  33.347  4.5544 35.898  2.5810 -2.551407      5.234918  
1 1 1 1   5  25 o 17.740  2.7051 3.8919  0.5994  3.6012  0.9225  4.4311  1.7115  17.979  2.5654 17.500  4.7633 0.4792233      5.410179  
1 1 1 1   5  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   6  0  o 58.395  1.3626 33.998  1.1155  32.562  2.0477  35.717  2.4504  57.048  1.7947 59.742  2.0509 -2.694275      2.725254  
1 1 1 1   6  1  f 184.376 2.0920 339.993 4.7435  338.860 7.2774  342.115 13.623  184.016 1.9774 184.735 3.6873 -0.7192841     4.184047  
1 1 1 1   6  2  f 217.367 1.5314 473.232 4.7000  481.812 9.1636  464.198 9.6490  219.399 2.0883 215.336 2.2404 4.063034       3.062806  
1 1 1 1   6  3  o 120.376 1.4594 144.035 2.4277  136.970 4.2574  153.409 5.6491  116.981 1.8197 123.770 2.2821 -6.788696      2.918773  
1 1 1 1   6  4  o 92.539  1.2020 85.743  1.5711  86.965  3.0700  84.463  3.2177  93.216  1.6467 91.861  1.7514 1.355316       2.403948  
1 1 1 1   6  5  o 41.634  1.1348 17.367  0.6663  17.863  1.2915  16.839  1.3765  42.251  1.5284 41.018  1.6779 1.232540       2.269656  
1 1 1 1   6  6  o 212.968 1.8807 457.198 5.1002  442.817 13.686  465.741 8.1299  210.205 3.2554 215.732 1.8843 -5.527435      3.761356  
1 1 1 1   6  7  o 100.310 1.3096 100.473 1.8277  98.840  3.2935  102.510 4.1066  99.400  1.6567 101.219 2.0286 -1.819313      2.619116  
1 1 1 1   6  8  o 135.385 1.4634 183.059 2.7949  175.481 5.3129  191.470 5.8970  132.436 2.0058 138.333 2.1315 -5.897308      2.926852  
1 1 1 1   6  9  o 196.010 1.6050 384.476 4.4468  385.044 8.7399  383.889 9.0527  196.159 2.2277 195.860 2.3110 0.2993622      3.209937  
1 1 1 1   6  10 o 114.346 2.9635 129.228 4.0953  137.066 12.270  125.302 6.1469  116.821 5.2518 111.871 2.7473 4.949287       5.926999  
1 1 1 1   6  11 o 99.431  3.2012 96.382  3.0732  105.274 12.356  93.437  4.0906  102.242 6.0424 96.621  2.1168 5.620850       6.402434  
1 1 1 1   6  12 o 242.050 2.5353 586.436 7.8985  593.690 21.109  582.099 12.621  243.051 4.3425 241.048 2.6179 2.002609       5.070602  
1 1 1 1   6  13 o 12.272  1.8701 1.5190  0.2913  1.6142  0.8126  1.4657  0.4542  12.446  3.2352 12.098  1.8770 0.3485823      3.740249  
1 1 1 1   6  14 o 134.924 1.9910 182.006 3.6997  188.501 8.6239  177.127 6.4794  136.956 3.1484 132.891 2.4379 4.064697       3.981912  
1 1 1 1   6  15 o 93.388  2.0777 87.175  2.5657  85.502  4.2138  89.779  6.5598  92.336  2.2818 94.440  3.4730 -2.104515      4.155497  
1 1 1 1   6  16 o 77.089  2.5407 59.828  2.7681  59.512  5.4156  60.158  5.6624  76.891  3.5216 77.287  3.6632 -0.3958664     5.081395  
1 1 1 1   6  17 o 8.2229  1.8016 0.5473  0.2769  -0.2740 0.6971  1.0884  0.4593  6.2319  2.7708 10.214  2.3033 -3.981940      3.603111  
1 1 1 1   6  18 o 61.982  1.7468 38.659  1.5275  35.437  3.0439  41.904  3.0664  59.374  2.5633 64.589  2.3738 -5.214733      3.493588  
1 1 1 1   6  19 o 14.546  1.2929 2.1047  0.2628  1.9109  0.4718  2.3485  0.5934  13.800  1.7092 15.292  1.9403 -1.491554      2.585800  
1 1 1 1   6  20 o 17.296  1.5877 2.9856  0.3839  3.7033  0.8593  2.4060  0.6939  19.154  2.2433 15.438  2.2473 3.715259       3.175354  
1 1 1 1   6  21 o 21.459  1.6850 4.7716  0.4646  4.3076  1.1940  5.0671  0.7605  20.501  2.9121 22.416  1.6962 -1.914452      3.370069  
1 1 1 1   6  22 o 35.705  1.8373 13.149  0.8971  13.180  2.1037  13.126  1.5640  35.580  2.9562 35.830  2.1825 -0.2495155     3.674558  
1 1 1 1   6  23 o 19.245  2.1149 3.9204  0.5234  4.2576  1.3466  3.7060  0.8562  19.565  3.5741 18.925  2.2620 0.6395988      4.229715  
1 1 1 1   6  24 o 33.900  1.7280 12.241  0.8268  11.305  1.6413  13.191  1.6663  32.526  2.5230 35.275  2.3618 -2.748802      3.456006  
1 1 1 1   6  25 o 10.475  2.1971 1.2591  0.3346  1.9377  0.8700  0.8349  0.5437  12.419  3.4032 8.5301  2.7799 3.889293       4.394217  
1 1 1 1   6  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   7  0  o 155.735 2.2518 242.533 4.9288  251.265 10.646  235.004 9.1779  158.320 3.3621 153.150 2.9964 5.170074       4.503578  
1 1 1 1   7  1  o 147.257 1.7062 217.210 3.2722  217.451 5.3095  216.823 8.5278  147.407 1.8010 147.107 2.8985 0.3000793      3.412453  
1 1 1 1   7  2  o 226.882 1.4380 515.888 4.5533  521.471 8.3565  509.204 10.005  228.256 1.8305 225.508 2.2183 2.747803       2.876035  
1 1 1 1   7  3  o 40.320  1.0367 16.157  0.5667  15.619  0.9608  16.930  1.3815  39.512  1.2158 41.128  1.6795 -1.616093      2.073402  
1 1 1 1   7  4  o 112.945 1.2395 127.572 1.9758  124.726 3.7876  130.676 4.1305  111.632 1.6964 114.257 1.8075 -2.624863      2.478938  
1 1 1 1   7  5  o 27.204  1.4598 7.3262  0.5550  8.4211  1.2578  6.4615  0.9933  29.001  2.1685 25.406  1.9549 3.594288       2.919593  
1 1 1 1   7  6  o 71.320  1.0181 50.354  0.9625  48.389  1.5758  53.439  2.4732  69.555  1.1327 73.085  1.6920 -3.529839      2.036192  
1 1 1 1   7  7  o 99.466  1.3761 98.921  1.9344  96.024  3.7629  101.985 3.9810  97.969  1.9205 100.963 1.9715 -2.993927      2.752271  
1 1 1 1   7  8  o 216.644 1.3831 469.550 4.2368  467.374 8.3653  471.783 8.5847  216.136 1.9352 217.151 1.9767 -1.014801      2.766263  
1 1 1 1   7  9  o 105.521 1.6199 111.432 2.4077  111.304 5.0771  111.547 4.5792  105.460 2.4071 105.582 2.1685 -0.1227112     3.239888  
1 1 1 1   7  10 o 168.928 1.7167 285.629 4.1009  287.569 8.2655  283.717 8.1391  169.497 2.4383 168.359 2.4172 1.137695       3.433349  
1 1 1 1   7  11 o 112.391 1.5116 126.937 2.3227  123.137 5.4070  129.799 4.0720  110.893 2.4379 113.888 1.7877 -2.995270      3.023139  
1 1 1 1   7  12 f 134.665 2.2633 182.079 4.1030  180.839 9.9901  182.943 6.9626  134.205 3.7220 135.126 2.5763 -0.9201202     4.526650  
1 1 1 1   7  13 f 20.340  1.9745 3.8042  0.4617  5.1660  1.5925  3.2481  0.6503  22.671  3.5122 18.010  1.8053 4.660522       3.948995  
1 1 1 1   7  14 o 111.252 4.0739 126.338 4.6821  125.124 16.782  126.808 6.4939  110.147 7.6180 112.356 2.8899 -2.209442      8.147748  
1 1 1 1   7  15 o 44.884  1.7074 19.692  0.8670  21.607  2.8753  18.865  1.2413  46.359  3.1011 43.409  1.4298 2.949944       3.414869  
1 1 1 1   7  16 o 85.999  2.5732 74.354  3.1214  77.843  6.5908  71.214  5.9298  87.893  3.7493 84.104  3.5253 3.788902       5.146358  
1 1 1 1   7  17 o 92.078  2.6922 85.570  3.5023  87.457  6.8919  83.620  7.1212  93.133  3.7000 91.023  3.9118 2.110451       5.384455  
1 1 1 1   7  18 o 60.098  1.8853 36.382  1.5961  35.078  3.3168  37.591  3.0768  59.041  2.8089 61.156  2.5155 -2.115871      3.770655  
1 1 1 1   7  19 o 27.081  1.3272 7.3475  0.5067  6.5212  0.9651  8.2610  1.0669  25.481  1.8938 28.681  1.8600 -3.200384      2.654448  
1 1 1 1   7  20 o 36.187  1.9125 11.027  0.7526  8.0365  1.0061  19.905  2.9869  28.260  1.7801 44.114  3.3855 -15.85405      3.824982  
1 1 1 1   7  21 o 28.068  1.6681 8.0655  0.6559  6.9647  1.3313  9.1343  1.2927  26.128  2.5477 30.007  2.1540 -3.879002      3.336229  
1 1 1 1   7  22 o 13.702  1.5118 1.9388  0.2783  1.3004  0.5069  2.7161  0.6173  11.057  2.3616 16.346  1.8881 -5.288307      3.023596  
1 1 1 1   7  23 f 8.5141  1.8550 0.6891  0.2297  1.2127  0.6462  0.4003  0.3564  10.531  2.9509 6.4971  2.2484 4.033921       3.709921  
1 1 1 1   7  24 o 22.723  1.7108 5.5121  0.5384  4.0442  1.0193  7.1555  1.1412  19.380  2.6298 26.066  2.1890 -6.685604      3.421625  
1 1 1 1   7  25 o 15.776  2.0447 2.7974  0.4047  3.5105  1.1297  2.3994  0.6305  16.695  3.4958 14.857  2.1220 1.838250       4.089443  
1 1 1 1   7  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   8  0  o 46.553  1.7627 21.615  1.1522  20.390  2.1230  23.069  2.5198  45.121  2.3525 47.985  2.6256 -2.864071      3.525353  
1 1 1 1   8  1  o 72.182  1.1292 50.952  0.8755  49.347  1.2216  55.011  3.0900  70.240  0.8696 74.124  2.0843 -3.884079      2.258455  
1 1 1 1   8  2  o 104.137 1.4933 108.549 2.1985  111.975 4.4850  105.255 4.3122  105.747 2.1206 102.526 2.1030 3.221001       2.986585  
1 1 1 1   8  3  o 80.948  1.1055 65.491  1.2471  64.745  2.2611  66.409  2.7807  80.440  1.4055 81.456  1.7069 -1.015793      2.211079  
1 1 1 1   8  4  o 163.207 1.1684 266.939 2.6767  261.338 5.7162  271.871 5.0341  161.586 1.7688 164.829 1.5271 -3.243210      2.336769  
1 1 1 1   8  5  o 236.962 1.5016 560.403 4.9625  545.183 8.9772  579.216 11.096  233.396 1.9232 240.527 2.3067 -7.131500      3.003220  
1 1 1 1   8  6  o 90.206  1.3243 80.624  1.6482  75.491  2.8682  87.560  3.8747  86.868  1.6509 93.545  2.0711 -6.676231      2.648550  
1 1 1 1   8  7  o 66.115  1.0472 43.651  0.9601  43.098  1.7163  44.354  2.1791  65.642  1.3073 66.587  1.6363 -0.9456177     2.094394  
1 1 1 1   8  8  o 134.064 1.4113 179.827 2.6758  179.625 5.3366  180.030 5.3667  133.989 1.9914 134.140 2.0004 -0.1509399     2.822654  
1 1 1 1   8  9  o 96.225  2.1221 93.220  2.7255  95.385  4.5956  90.065  6.6978  97.628  2.3536 94.822  3.5318 2.806801       4.244181  
1 1 1 1   8  10 o 244.695 1.8461 599.221 6.3841  590.992 12.450  607.881 13.103  242.976 2.5620 246.414 2.6588 -3.437363      3.692249  
1 1 1 1   8  11 o 254.880 2.0020 651.271 7.1180  647.089 15.705  654.738 13.018  254.084 3.0906 255.677 2.5458 -1.592712      4.004082  
1 1 1 1   8  12 o 129.787 2.1892 168.877 3.9288  169.828 8.9664  168.135 6.9928  130.063 3.4470 129.511 2.6997 0.5519714      4.378361  
1 1 1 1   8  13 o 79.557  1.4156 63.926  1.5385  59.814  3.5427  67.081  2.7194  77.257  2.2928 81.857  1.6610 -4.599998      2.831256  
1 1 1 1   8  14 o 114.686 2.6061 132.492 3.8797  132.686 10.171  132.372 6.2722  114.559 4.4392 114.813 2.7315 -0.2542114     5.212250  
1 1 1 1   8  15 o 55.634  2.0345 29.939  1.3422  34.616  4.2397  27.772  1.9640  58.620  3.6163 52.648  1.8652 5.971737       4.068957  
1 1 1 1   8  16 f 98.823  2.2461 96.744  2.5096  102.189 8.2272  94.355  3.6112  100.607 4.0888 97.040  1.8607 3.566689       4.492239  
1 1 1 1   8  17 o 34.809  2.0178 12.278  0.9132  11.759  2.3525  12.607  1.4927  34.162  3.4432 35.456  2.1050 -1.293896      4.035683  
1 1 1 1   8  18 f 59.625  1.6271 35.475  1.3598  32.843  2.4772  38.678  3.0148  57.204  2.1652 62.047  2.4294 -4.843678      3.254259  
1 1 1 1   8  19 o 94.106  3.1172 90.806  4.1453  85.614  8.1855  96.133  8.3986  91.342  4.4807 96.870  4.3350 -5.527924      6.234466  
1 1 1 1   8  20 o 64.395  2.8200 42.859  2.5652  40.806  5.1502  44.897  5.1108  62.798  4.1006 65.991  3.8723 -3.193073      5.640013  
1 1 1 1   8  21 o 49.777  3.4549 27.330  1.9411  24.688  5.9288  28.616  2.8859  46.701  6.3476 52.853  2.7301 -6.152035      6.909853  
1 1 1 1   8  22 o 58.948  2.5754 37.001  2.1027  35.028  4.6453  38.632  3.8417  57.094  4.0681 60.802  3.1591 -3.708817      5.150702  
1 1 1 1   8  23 o 7.8808  1.8629 0.6039  0.2296  0.7875  0.6077  0.4924  0.3690  8.7720  2.9390 6.9897  2.2900 1.782280       3.725845  
1 1 1 1   8  24 o 16.592  1.6814 2.8446  0.3709  3.3734  0.9716  2.5182  0.5998  17.634  2.7548 15.549  1.9287 2.085343       3.362879  
1 1 1 1   8  25 o 15.141  1.9259 2.6870  0.3964  1.9117  0.7665  3.5171  0.8208  12.460  3.0878 17.823  2.3028 -5.362855      3.851885  
1 1 1 1   8  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   9  0  o 251.534 2.4635 634.969 8.7627  641.791 17.695  628.277 17.359  252.868 3.4989 250.200 3.4690 2.668549       4.927080  
1 1 1 1   9  1  o 94.850  1.7675 89.471  2.0564  87.974  3.1350  92.326  5.9768  93.755  1.6719 95.945  3.1147 -2.190948      3.535031  
1 1 1 1   9  2  o 53.863  1.1011 28.926  0.8308  27.735  1.5205  30.361  1.8314  52.647  1.4440 55.078  1.6625 -2.430885      2.202100  
1 1 1 1   9  3  f 89.828  1.3212 80.597  1.6519  79.074  2.9781  82.494  3.7096  88.886  1.6752 90.770  2.0434 -1.883484      2.642357  
1 1 1 1   9  4  f 64.785  0.8266 42.121  0.7414  40.835  1.6648  43.153  1.3367  63.888  1.3029 65.682  1.0175 -1.794022      1.653141  
1 1 1 1   9  5  o 91.367  1.2948 83.481  1.6701  82.227  3.2160  84.836  3.4744  90.655  1.7737 92.078  1.8867 -1.423729      2.589537  
1 1 1 1   9  6  o 100.012 1.3090 100.129 1.8496  97.253  3.7513  102.926 3.6485  98.594  1.9024 101.431 1.7985 -2.837769      2.617973  
1 1 1 1   9  7  o 184.781 1.4926 341.630 3.9005  339.218 7.7784  344.055 7.8236  184.127 2.1122 185.436 2.1095 -1.308197      2.985232  
1 1 1 1   9  8  o 74.299  1.1500 55.229  1.2081  56.290  2.4133  54.167  2.4192  75.013  1.6086 73.585  1.6438 1.428726       2.299941  
1 1 1 1   9  9  o 40.855  2.3235 15.783  1.2594  21.859  3.4359  12.267  1.9882  46.707  3.6782 35.003  2.8401 11.70414       4.647079  
1 1 1 1   9  10 o 42.947  2.1889 18.646  1.3121  21.597  2.5798  15.592  2.6701  46.443  2.7773 39.450  3.3841 6.992874       4.377851  
1 1 1 1   9  11 o 168.620 2.0226 284.898 4.7674  284.871 10.453  284.921 8.7649  168.583 3.1003 168.657 2.5984 -0.7334900E-01 4.045172  
1 1 1 1   9  12 f 18.142  1.2262 3.3324  0.3096  2.8029  0.6411  3.8269  0.5987  16.730  1.9159 19.554  1.5310 -2.823616      2.452484  
1 1 1 1   9  13 o 152.484 2.2249 233.403 4.7493  233.957 10.357  232.935 8.7720  152.602 3.3933 152.367 2.8786 0.2347107      4.449820  
1 1 1 1   9  14 o 72.959  1.8311 53.266  1.7391  54.132  4.5604  52.733  2.8111  73.377  3.1075 72.541  1.9376 0.8356400      3.662110  
1 1 1 1   9  15 o 28.899  1.4137 8.2439  0.5645  9.4134  1.3364  7.3884  0.9775  30.641  2.1807 27.157  1.7996 3.483500       2.827416  
1 1 1 1   9  16 o 104.479 1.8681 109.680 2.6226  109.301 6.4177  109.942 4.4350  104.248 3.0781 104.711 2.1177 -0.4627609     3.736239  
1 1 1 1   9  17 f 81.309  3.1051 67.729  3.3851  62.902  8.1083  71.188  5.8111  78.592  5.1585 84.027  3.4579 -5.435020      6.210242  
1 1 1 1   9  18 o 52.576  1.6977 27.815  1.2592  26.038  2.5476  29.552  2.4900  50.903  2.5024 54.250  2.2950 -3.347034      3.395412  
1 1 1 1   9  19 o 20.973  1.9662 4.4694  0.5460  4.3249  1.3624  4.5661  0.9112  20.643  3.2999 21.302  2.1389 -0.6586037     3.932470  
1 1 1 1   9  20 o 13.504  2.0191 1.9351  0.3742  1.5222  0.8312  2.2732  0.6805  12.014  3.3404 14.995  2.2691 -2.981380      4.038173  
1 1 1 1   9  21 o 32.013  1.4557 10.469  0.6495  9.5333  1.3874  11.292  1.2213  30.611  2.2663 33.415  1.8275 -2.804398      2.911317  
1 1 1 1   9  22 o 13.785  1.8180 2.0225  0.3423  0.9965  0.6290  3.2474  0.7510  9.7344  2.9646 17.836  2.1053 -8.101133      3.636050  
1 1 1 1   9  23 o 18.045  1.4060 3.3120  0.3524  2.4685  0.6307  4.3804  0.7987  15.461  2.0395 20.628  1.9360 -5.167041      2.812098  
1 1 1 1   9  24 o 28.700  2.4450 9.3465  0.9850  9.7242  2.1349  9.0230  1.8286  29.006  3.6801 28.393  3.2201 0.6133690      4.890048  
1 1 1 1   9  25 o 15.101  1.3620 2.4775  0.2866  2.0239  0.5727  2.9320  0.5739  13.599  2.1057 16.604  1.7281 -3.004354      2.724005  
1 1 1 1   9  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   10 0  o 73.909  1.5178 54.543  1.5809  51.402  2.9754  58.103  3.3732  71.649  2.0763 76.170  2.2143 -4.520500      3.035509  
1 1 1 1   10 1  o 66.298  0.8779 44.170  0.6931  44.562  1.0415  43.391  2.0715  66.749  0.7802 65.847  1.5730 0.9014893      1.755831  
1 1 1 1   10 2  o 83.905  1.0911 70.634  1.2861  73.492  2.4478  67.471  2.7097  85.702  1.4281 82.108  1.6501 3.593521       2.182262  
1 1 1 1   10 3  o 172.663 1.6654 298.535 4.0046  298.305 7.2728  298.818 8.9117  172.614 2.1067 172.712 2.5799 -0.9802246E-01 3.330768  
1 1 1 1   10 4  o 43.095  1.0839 18.581  0.6599  18.620  1.2867  18.540  1.3546  43.142  1.4912 43.047  1.5734 0.9459686E-01  2.167805  
1 1 1 1   10 5  o 109.634 1.3084 120.575 2.0156  114.898 4.2351  125.730 3.8461  107.161 1.9760 112.106 1.7154 -4.944962      2.616746  
1 1 1 1   10 6  o 179.296 1.4432 319.754 3.6211  299.910 6.5694  344.127 8.0687  173.140 1.8971 185.452 2.1754 -12.31152      2.886451  
1 1 1 1   10 7  o 89.972  1.3439 80.515  1.6778  76.915  2.9763  85.167  3.8459  87.685  1.6972 92.260  2.0843 -4.575134      2.687847  
1 1 1 1   10 8  o 73.014  1.4467 53.362  1.3783  53.433  2.2411  53.249  3.5798  73.086  1.5332 72.943  2.4538 0.1433945      2.893440  
1 1 1 1   10 9  o 37.870  2.1946 14.372  1.1744  15.000  2.3431  13.742  2.3543  38.701  3.0272 37.039  3.1781 1.661808       4.389144  
1 1 1 1   10 10 o 54.073  1.8338 29.254  1.4002  26.819  2.7162  31.845  2.8900  51.752  2.6242 56.395  2.5623 -4.642433      3.667665  
1 1 1 1   10 11 o 77.790  1.9758 60.485  2.1520  58.840  3.9465  62.458  4.7328  76.642  2.5747 78.939  2.9978 -2.297256      3.951656  
1 1 1 1   10 12 o 194.815 1.8421 380.717 4.9658  379.535 11.276  381.647 8.8735  194.480 2.8990 195.150 2.2735 -0.6699982     3.684198  
1 1 1 1   10 13 o 26.652  1.1936 7.1535  0.4400  6.7628  0.9820  7.4707  0.7971  25.985  1.8895 27.320  1.4589 -1.335020      2.387173  
1 1 1 1   10 14 o 12.792  1.7289 1.6943  0.3002  1.6567  0.5671  1.7367  0.6377  12.652  2.3282 12.933  2.5564 -0.2813272     3.457717  
1 1 1 1   10 15 o 114.112 1.9169 130.592 3.0620  129.008 5.6358  132.476 6.7048  113.391 2.4851 114.832 2.9194 -1.441010      3.833879  
1 1 1 1   10 16 o 80.690  2.5938 65.275  2.7867  67.552  7.0340  63.781  4.6150  81.723  4.3036 79.656  2.8968 2.066429       5.187685  
1 1 1 1   10 17 o 28.192  1.8243 8.3611  0.6600  4.0925  1.2472  13.158  1.4016  20.160  3.0934 36.225  1.9346 -16.06532      3.648525  
1 1 1 1   10 18 o 81.581  2.7637 66.638  3.1554  55.709  5.6897  80.244  7.0838  74.178  3.8352 88.984  3.9804 -14.80636      5.527411  
1 1 1 1   10 19 o 18.121  1.8496 3.3130  0.4696  3.3452  1.0225  3.2857  0.8684  18.189  2.8107 18.053  2.4050 0.1357765      3.699171  
1 1 1 1   10 20 f 21.946  1.6284 4.8319  0.4857  5.1330  1.1805  4.6214  0.8252  22.483  2.6253 21.409  1.9272 1.074871       3.256725  
1 1 1 1   10 21 o 8.6380  1.8906 0.7252  0.2290  0.8830  0.6854  0.6460  0.3438  9.4293  3.1211 7.8466  2.1345 1.582718       3.781158  
1 1 1 1   10 22 o 51.757  2.4737 28.176  1.7215  30.778  4.2999  26.439  2.8709  53.186  4.0424 50.328  2.8522 2.857830       4.947311  
1 1 1 1   10 23 o 23.684  1.5695 5.9700  0.4782  5.2713  1.2095  6.4270  0.7910  22.278  2.7145 25.090  1.5763 -2.812302      3.139026  
1 1 1 1   10 24 o 10.732  1.5423 1.2521  0.2315  0.7292  0.4336  1.8509  0.4965  8.1528  2.4570 13.311  1.8650 -5.158658      3.084600  
1 1 1 1   10 25 o 8.0084  1.6860 0.6912  0.1839  1.0084  0.5477  0.5309  0.2768  9.1302  2.7636 6.8865  1.9320 2.243719       3.371960  
1 1 1 1   10 26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   11 0  o 16.396  1.3939 2.6791  0.3206  2.5291  0.5886  2.8586  0.7044  15.896  1.8513 16.897  2.0843 -1.001647      2.787812  
1 1 1 1   11 1  f 91.914  1.6752 84.856  1.9539  85.534  3.0932  83.693  5.3051  92.450  1.6729 91.379  2.9028 1.070847       3.350385  
1 1 1 1   11 2  o 138.814 1.4422 193.000 2.7840  193.942 5.0440  191.839 6.2136  139.207 1.8117 138.421 2.2445 0.7864685      2.884408  
1 1 1 1   11 3  o 137.947 1.4485 189.837 2.7766  184.907 4.9713  196.074 6.2896  135.937 1.8285 139.958 2.2470 -4.021469      2.896949  
1 1 1 1   11 4  o 174.295 1.4297 303.481 3.4844  298.437 6.3781  309.555 7.6799  172.710 1.8465 175.880 2.1833 -3.169846      2.859403  
1 1 1 1   11 5  o 172.135 1.3782 295.938 3.2702  292.582 5.7645  300.338 7.5576  171.019 1.6853 173.250 2.1811 -2.230774      2.756375  
1 1 1 1   11 6  o 231.780 1.3739 537.397 4.5028  530.076 8.8839  544.922 9.1307  230.180 1.9298 233.379 1.9562 -3.199478      2.747844  
1 1 1 1   11 7  o 249.396 1.8184 622.525 6.4134  628.932 12.892  616.182 12.762  250.673 2.5715 248.119 2.5718 2.554092       3.636839  
1 1 1 1   11 8  o 300.278 1.5048 902.074 6.3717  906.031 13.347  898.460 12.192  300.900 2.2179 299.656 2.0343 1.243469       3.009543  
1 1 1 1   11 9  o 54.322  1.9234 29.490  1.4752  27.422  2.8274  31.745  3.0846  52.336  2.7012 56.309  2.7389 -3.973854      3.846869  
1 1 1 1   11 10 o 120.764 1.4452 145.959 2.4572  145.508 4.6548  146.463 5.2046  120.573 1.9303 120.955 2.1515 -0.3816605     2.890459  
1 1 1 1   11 11 o 45.561  1.7260 20.803  1.1053  20.671  2.3563  20.919  2.0819  45.420  2.5939 45.702  2.2777 -0.2821045     3.451955  
1 1 1 1   11 12 o 120.146 1.8514 144.486 3.0887  147.281 6.9859  142.270 5.5365  121.149 2.8832 119.143 2.3235 2.006630       3.702861  
1 1 1 1   11 13 o 33.576  1.1962 11.288  0.5678  10.872  1.1202  11.715  1.1515  32.949  1.6999 34.203  1.6834 -1.254276      2.392326  
1 1 1 1   11 14 o 216.297 3.7634 475.000 11.509  467.617 22.622  482.646 23.426  214.618 5.2703 217.976 5.3736 -3.357071      7.526724  
1 1 1 1   11 15 o 99.478  1.5270 99.557  2.1198  95.280  4.6070  103.203 3.9263  97.467  2.3634 101.488 1.9344 -4.021049      3.054066  
1 1 1 1   11 16 o 38.113  1.6086 14.571  0.8667  14.642  1.7643  14.502  1.7036  38.203  2.3091 38.024  2.2402 0.1791458      3.217181  
1 1 1 1   11 17 o 78.861  2.6150 62.847  2.8827  62.725  6.3131  62.950  5.3051  78.719  4.0099 79.003  3.3576 -0.2836151     5.229936  
1 1 1 1   11 18 o 83.371  2.5769 70.431  3.0375  68.949  6.0955  71.903  6.0548  82.481  3.6951 84.260  3.5929 -1.778770      5.153886  
1 1 1 1   11 19 o 24.491  1.5508 6.0616  0.5301  5.8165  1.1519  6.2706  0.9821  24.014  2.3984 24.969  1.9667 -0.9550419     3.101683  
1 1 1 1   11 20 o 59.631  2.3266 36.543  1.9274  36.013  4.2944  36.974  3.4969  59.070  3.6351 60.192  2.9048 -1.122292      4.653120  
1 1 1 1   11 21 o 44.464  1.9421 20.336  1.2173  20.903  2.3542  19.729  2.5209  45.166  2.6061 43.763  2.8802 1.402996       3.884233  
1 1 1 1   11 22 f 32.103  1.6204 10.675  0.7297  8.9597  1.4345  12.450  1.4852  29.402  2.4394 34.804  2.1337 -5.401182      3.240883  
1 1 1 1   11 23 o 20.448  1.7990 4.7561  0.4481  3.0429  1.0184  6.1023  0.8002  16.485  3.2031 24.411  1.6390 -7.925615      3.598056  
1 1 1 1   11 24 o 7.4547  1.9463 0.4843  0.2362  0.9187  0.7328  0.2778  0.3485  9.1299  3.2177 5.7795  2.1907 3.350415       3.892623  
1 1 1 1   11 25 o 8.1399  1.5849 0.7618  0.1900  0.5806  0.3573  0.9677  0.4059  7.1436  2.2465 9.1361  2.2363 -1.992514      3.169850  
1 1 1 1   12 0  o 28.170  2.0635 7.9496  0.8221  7.9659  1.6406  7.9333  1.6476  28.199  2.9091 28.141  2.9274 0.5806732E-01  4.127023  
1 1 1 1   12 1  o 118.591 2.2021 140.235 3.6531  148.774 8.1259  133.262 6.6367  121.838 3.3347 115.344 2.8769 6.493996       4.404175  
1 1 1 1   12 2  o 243.397 1.9267 594.643 6.5271  578.682 14.415  607.851 11.928  240.372 2.9985 246.422 2.4203 -6.050171      3.853368  
1 1 1 1   12 3  o 164.518 1.2045 270.418 2.7794  266.046 5.1485  275.548 6.0402  163.080 1.5785 165.956 1.8198 -2.876801      2.409037  
1 1 1 1   12 4  o 130.196 1.2825 169.588 2.3612  171.910 4.7254  167.269 4.7196  131.087 1.8024 129.305 1.8250 1.782288       2.564984  
1 1 1 1   12 5  o 35.347  1.4883 12.492  0.7278  12.425  1.2965  12.578  1.6593  35.242  1.8395 35.453  2.3401 -0.2117310     2.976540  
1 1 1 1   12 6  o 99.891  1.2542 99.493  1.7504  96.248  3.1806  103.465 3.8929  98.089  1.6213 101.693 1.9140 -3.604111      2.508394  
1 1 1 1   12 7  o 39.798  2.0972 16.080  1.1570  12.644  2.3421  19.435  2.2864  35.532  3.2957 44.065  2.5944 -8.533207      4.194346  
1 1 1 1   12 8  o 347.514 1.5588 1208.62 7.6606  1220.37 15.324  1196.87 15.318  349.205 2.1941 345.823 2.2148 3.381378       3.117601  
1 1 1 1   12 9  o 134.749 2.0577 181.466 3.8261  178.967 6.7563  184.729 8.8223  133.705 2.5265 135.792 3.2485 -2.086685      4.115334  
1 1 1 1   12 10 o 143.907 1.4427 207.347 2.9344  204.891 5.9600  209.729 5.7804  143.064 2.0830 144.750 1.9967 -1.685333      2.885394  
1 1 1 1   12 11 o 117.463 1.5749 138.312 2.5872  137.175 5.6453  139.275 4.7761  116.998 2.4126 117.927 2.0250 -0.9287491     3.149777  
1 1 1 1   12 12 o 70.696  1.7467 48.816  1.5915  45.082  2.4953  55.392  4.3943  67.097  1.8595 74.295  2.9573 -7.198448      3.493351  
1 1 1 1   12 13 o 125.556 2.3616 158.796 4.1183  157.068 9.2114  160.193 7.4483  124.852 3.6889 126.260 2.9496 -1.408279      4.723147  
1 1 1 1   12 14 o 97.915  2.2448 96.593  3.1001  90.806  6.3037  102.194 6.1000  94.999  3.3178 100.832 3.0248 -5.833328      4.489687  
1 1 1 1   12 15 o 149.028 1.9581 223.048 4.1243  222.018 8.4075  224.040 8.0956  148.677 2.8274 149.379 2.7098 -0.7021027     3.916277  
1 1 1 1   12 16 o 28.548  1.5691 8.1424  0.6261  8.5304  1.3931  7.8256  1.1372  29.157  2.3890 27.939  2.0350 1.217360       3.138267  
1 1 1 1   12 17 o 106.139 3.6747 115.412 5.3853  112.300 12.184  117.877 9.6508  104.565 5.8261 107.712 4.4799 -3.146942      7.349323  
1 1 1 1   12 18 o 8.0416  2.1796 0.3949  0.3574  0.0554  0.8045  0.6664  0.6431  7.4594  3.1468 8.6238  3.0168 -1.164364      4.359289  
1 1 1 1   12 19 o 56.703  2.5992 32.874  2.0806  31.407  3.9828  34.479  4.3565  55.409  3.5940 57.996  3.7559 -2.586159      5.198415  
1 1 1 1   12 20 o 57.598  2.5258 34.301  2.0555  35.667  4.2511  33.022  3.9798  58.679  3.6223 56.516  3.5209 2.163338       5.051543  
1 1 1 1   12 21 o 17.557  1.8815 3.2334  0.4020  3.1676  1.0992  3.2713  0.6339  17.145  3.3241 17.969  1.7638 -0.8237419     3.763052  
1 1 1 1   12 22 o 18.534  1.9494 3.5694  0.4287  3.9333  1.2589  3.3815  0.6501  18.868  3.4655 18.200  1.7861 0.6680756      3.898729  
1 1 1 1   12 23 o 28.446  2.2388 9.2300  0.7561  7.4521  2.0598  10.261  1.1947  25.390  4.0563 31.501  1.8963 -6.110298      4.477631  
1 1 1 1   12 24 o 7.8802  1.8699 0.6348  0.2647  0.2598  0.5837  0.9459  0.4842  6.6401  2.7318 9.1202  2.5540 -2.480179      3.739743  
1 1 1 1   12 25 o 8.6335  1.8101 0.8929  0.2358  1.0229  0.5107  0.7814  0.4380  9.1577  2.6422 8.1093  2.4747 1.048410       3.620173  
1 1 1 1   13 0  o 277.558 2.6821 771.537 10.519  749.923 20.430  794.479 21.685  273.562 3.7341 281.553 3.8510 -7.990845      5.364111  
1 1 1 1   13 1  o 161.801 1.7116 262.022 3.9164  262.918 7.8173  261.123 7.8482  162.079 2.4116 161.524 2.4294 0.5552673      3.423124  
1 1 1 1   13 2  f 86.422  1.1855 74.815  1.4462  78.910  2.8643  70.638  2.9210  88.815  1.6125 84.029  1.7381 4.786003       2.370908  
1 1 1 1   13 3  o 148.303 1.4357 220.661 2.9841  228.434 5.6105  211.830 6.3747  151.107 1.8565 145.499 2.1906 5.607849       2.871476  
1 1 1 1   13 4  o 125.217 1.5275 157.710 2.6395  150.247 5.9487  163.663 4.7448  122.530 2.4274 127.903 1.8548 -5.373192      3.054974  
1 1 1 1   13 5  o 323.319 1.7234 1046.58 7.8178  1040.28 16.829  1052.05 14.600  322.391 2.6100 324.246 2.2514 -1.855164      3.446880  
1 1 1 1   13 6  o 444.498 1.9159 1977.61 12.043  1960.33 23.833  1995.26 24.343  442.538 2.6927 446.459 2.7263 -3.920227      3.831882  
1 1 1 1   13 7  o 245.824 2.2191 605.175 7.7128  607.885 15.264  602.407 15.591  246.385 3.0975 245.264 3.1784 1.121429       4.438132  
1 1 1 1   13 8  o 107.260 1.6075 115.251 2.3861  114.227 5.4065  116.059 4.2712  106.823 2.5306 107.697 1.9830 -0.8745270     3.214997  
1 1 1 1   13 9  o 152.814 1.9418 233.595 4.1412  237.357 9.1883  230.509 7.5391  153.909 2.9850 151.719 2.4845 2.189545       3.883682  
1 1 1 1   13 10 o 147.541 1.7086 217.461 3.4826  213.576 6.1580  222.519 8.0161  146.056 2.1081 149.026 2.6895 -2.970657      3.417228  
1 1 1 1   13 11 o 37.205  1.1871 13.858  0.6241  12.999  1.2293  14.744  1.2676  36.032  1.7058 38.377  1.6515 -2.344418      2.374299  
1 1 1 1   13 12 o 168.540 1.9841 284.902 4.7257  289.869 9.7091  280.192 9.2073  169.960 2.8563 167.120 2.7547 2.840683       3.968201  
1 1 1 1   13 13 o 174.349 2.1026 306.181 5.1385  295.712 10.993  315.370 9.6488  171.475 3.2053 177.223 2.7222 -5.747803      4.205291  
1 1 1 1   13 14 o 90.036  1.7428 80.982  1.9732  80.052  3.0782  82.641  5.4963  89.398  1.7216 90.675  3.0308 -1.276886      3.485639  
1 1 1 1   13 15 o 78.748  2.1594 62.338  2.3360  62.513  5.4274  62.205  4.1012  78.786  3.4444 78.710  2.6052 0.7534027E-01  4.318720  
1 1 1 1   13 16 o 52.688  1.7641 27.657  1.3034  30.976  2.8939  24.936  2.3715  55.532  2.6056 49.843  2.3790 5.688744       3.528237  
1 1 1 1   13 17 o 112.273 3.0727 127.571 4.7259  125.474 8.2172  130.410 11.123  111.420 3.6875 113.126 4.9162 -1.705620      6.145453  
1 1 1 1   13 18 f 69.072  2.4488 48.370  2.3850  42.892  4.5793  54.324  4.9775  64.979  3.5237 73.166  3.4015 -8.187592      4.897602  
1 1 1 1   13 19 o 43.077  1.9237 19.332  1.0553  16.858  2.7201  20.901  1.7243  40.601  3.3497 45.553  1.8927 -4.951324      3.847426  
1 1 1 1   13 20 o 29.329  1.5424 8.7061  0.5780  8.8144  1.5607  8.6423  0.9180  29.371  2.6570 29.287  1.5673 0.8374977E-01  3.084787  
1 1 1 1   13 21 o 26.292  1.4875 7.0316  0.5428  7.2859  1.2340  6.8319  0.9692  26.658  2.3145 25.925  1.8692 0.7325821      2.975001  
1 1 1 1   13 22 o 6.4291  1.6379 0.3462  0.1934  0.1812  0.3617  0.5357  0.4156  5.5362  2.1963 7.3221  2.4305 -1.785872      3.275815  
1 1 1 1   13 23 o 16.744  1.9787 3.1225  0.4024  2.8665  1.0782  3.2749  0.6421  15.692  3.5223 17.795  1.8041 -2.103561      3.957469  
1 1 1 1   13 24 o 18.340  1.8022 3.5509  0.4307  2.1449  0.6958  5.8357  1.1306  13.688  2.6356 22.992  2.4588 -9.304301      3.604407  
1 1 1 1   13 25 o 14.218  2.6539 2.9149  0.5291  3.3158  1.2658  2.6269  0.9091  14.489  4.1528 13.947  3.3055 0.5421181      5.307756  
1 1 1 1   14 0  o 231.560 2.2796 536.903 7.4650  541.175 14.999  532.670 14.861  232.477 3.2260 230.643 3.2217 1.833588       4.559211  
1 1 1 1   14 1  o 113.581 2.0003 129.142 3.2128  130.154 6.4035  128.123 6.4479  114.028 2.8079 113.133 2.8497 0.8947144      4.000590  
1 1 1 1   14 2  f 133.888 1.4081 178.857 2.6170  175.008 4.6778  183.745 5.9401  132.265 1.7684 135.512 2.1917 -3.247360      2.816154  
1 1 1 1   14 3  o 171.499 1.4198 293.721 3.4234  302.875 7.3724  285.784 6.3912  173.984 2.1187 169.014 1.8907 4.970551       2.839687  
1 1 1 1   14 4  o 155.059 1.4120 240.088 3.0693  246.598 6.7031  234.590 5.6617  156.988 2.1349 153.130 1.8486 3.858536       2.824072  
1 1 1 1   14 5  o 82.528  1.3909 68.096  1.6219  70.200  3.3485  66.120  3.1456  83.763  1.9988 81.294  1.9347 2.469238       2.781781  
1 1 1 1   14 6  o 78.457  1.7005 61.278  1.8269  63.817  4.3353  59.428  3.1574  79.846  2.7148 77.068  2.0485 2.778099       3.400936  
1 1 1 1   14 7  o 112.018 1.5863 125.400 2.4933  123.112 4.6242  128.077 5.4107  110.917 2.0845 113.119 2.3916 -2.201965      3.172549  
1 1 1 1   14 8  o 218.297 2.4199 472.706 6.6356  460.508 10.294  494.830 18.670  214.487 2.3997 222.107 4.2030 -7.620178      4.839794  
1 1 1 1   14 9  o 49.231  1.5001 24.001  1.0315  21.385  1.8435  27.323  2.3419  46.221  1.9942 52.240  2.2415 -6.018135      3.000228  
1 1 1 1   14 10 o 149.957 1.6341 224.918 3.4427  220.060 6.4149  230.545 7.4305  148.229 2.1638 151.686 2.4493 -3.457016      3.268224  
1 1 1 1   14 11 o 206.024 1.9069 426.819 5.3841  418.155 12.495  433.380 9.4610  204.093 3.0610 207.955 2.2748 -3.862457      3.813732  
1 1 1 1   14 12 f 79.515  1.5732 63.397  1.6681  63.347  4.1533  63.431  2.7877  79.450  2.6138 79.580  1.7515 -0.1301041     3.146362  
1 1 1 1   14 13 o 33.251  1.3496 11.087  0.6325  10.892  1.3194  11.266  1.2149  32.966  2.0012 33.535  1.8114 -0.5685005     2.699214  
1 1 1 1   14 14 o 128.386 2.0039 162.568 3.1989  175.924 9.2370  155.492 4.8938  132.205 3.4934 124.568 1.9643 7.637367       4.007801  
1 1 1 1   14 15 o 51.076  1.4540 26.101  1.0257  26.598  2.3596  25.719  1.8144  51.489  2.2914 50.663  1.7906 0.8260078      2.908041  
1 1 1 1   14 16 o 32.955  1.5820 10.898  0.7361  10.848  1.4240  10.951  1.5238  32.880  2.1655 33.029  2.3068 -0.1488571     3.163935  
1 1 1 1   14 17 o 151.354 2.8207 231.559 6.0060  224.161 11.240  240.048 12.898  148.864 3.7751 153.845 4.1920 -4.980698      5.641326  
1 1 1 1   14 18 o 83.438  2.2042 70.325  2.5933  64.722  4.8967  76.633  5.5131  79.936  3.0629 86.941  3.1706 -7.005600      4.408404  
1 1 1 1   14 19 o 23.764  1.9440 5.8920  0.6245  4.6561  1.3717  6.9248  1.1464  21.345  3.2131 26.182  2.1892 -4.836975      3.888030  
1 1 1 1   14 20 o 55.829  3.7609 34.239  2.7058  33.312  6.9985  34.823  4.4113  54.045  6.4747 57.613  3.8284 -3.568146      7.521869  
1 1 1 1   14 21 o 40.022  2.0112 16.827  1.1136  13.815  2.3171  19.614  2.1441  36.345  3.1876 43.699  2.4532 -7.353386      4.022368  
1 1 1 1   14 22 o 8.5386  1.9033 0.7602  0.2567  0.6527  0.5993  0.8408  0.4492  8.2394  2.9091 8.8377  2.4551 -0.5982571     3.806609  
1 1 1 1   14 23 f 26.800  1.9847 7.8081  0.7517  7.5751  1.4611  8.0550  1.5481  26.420  2.7651 27.179  2.8479 -0.7591743     3.969394  
1 1 1 1   14 24 o 16.218  1.7748 3.0207  0.3828  2.1343  0.7562  3.9292  0.7751  13.363  2.9104 19.073  2.0320 -5.709388      3.549556  
1 1 1 1   14 25 o 8.5042  3.1316 0.9613  0.7009  0.9613  0.7009  ?       ?       8.5042  3.1316 ?       ?      ?              ?         
1 1 1 1   15 0  o 156.510 2.2823 244.547 5.0123  235.554 9.2492  255.186 10.942  153.391 3.0149 159.628 3.4273 -6.237793      4.564661  
1 1 1 1   15 1  o 59.444  1.4991 35.235  1.2476  33.933  2.2811  36.807  2.7536  58.238  1.9584 60.649  2.2701 -2.410744      2.998121  
1 1 1 1   15 2  o 239.655 2.0585 573.549 6.6173  567.446 11.110  582.537 16.363  238.129 2.3328 241.181 3.3923 -3.052505      4.117032  
1 1 1 1   15 3  o 138.904 1.4643 192.155 2.8113  185.967 4.9553  200.270 6.4977  136.340 1.8173 141.468 2.2965 -5.127502      2.928578  
1 1 1 1   15 4  o 56.471  1.1577 31.770  0.9202  29.576  1.7139  34.314  1.9869  54.375  1.5760 58.566  1.6963 -4.191463      2.315415  
1 1 1 1   15 5  o 95.836  1.2082 91.970  1.6226  93.041  3.0224  90.729  3.5035  96.442  1.5669 95.230  1.8395 1.211716       2.416400  
1 1 1 1   15 6  o 28.597  1.2349 8.1318  0.4950  7.5486  0.9023  8.8405  1.0966  27.469  1.6423 29.725  1.8446 -2.256079      2.469736  
1 1 1 1   15 7  o 158.877 1.5329 252.552 3.4433  248.104 6.7744  257.150 7.0025  157.455 2.1512 160.298 2.1842 -2.842987      3.065707  
1 1 1 1   15 8  f 137.188 1.5154 188.430 2.9395  191.928 5.8714  184.923 5.8868  138.465 2.1202 135.912 2.1657 2.553253       3.030721  
1 1 1 1   15 9  o 96.409  1.3611 92.496  1.8235  88.172  3.2458  98.038  4.1613  93.863  1.7290 98.956  2.1026 -5.093216      2.722223  
1 1 1 1   15 10 o 112.211 1.8408 127.202 2.6235  122.695 7.0586  129.868 4.1753  110.540 3.1927 113.882 1.8332 -3.341888      3.681594  
1 1 1 1   15 11 o 92.213  1.3864 85.757  1.7644  90.142  3.1892  80.325  3.9493  94.889  1.6805 89.536  2.2054 5.352699       2.772706  
1 1 1 1   15 12 o 95.244  1.3282 90.442  1.7292  87.939  2.9807  93.899  4.1183  93.709  1.5904 96.779  2.1277 -3.069427      2.656384  
1 1 1 1   15 13 o 80.181  2.2112 65.037  2.3471  62.735  5.8575  66.576  3.9164  78.900  3.7120 81.462  2.4038 -2.561928      4.422332  
1 1 1 1   15 14 o 124.544 1.7743 155.391 3.0516  157.620 7.0121  153.673 5.4030  125.282 2.7985 123.805 2.1820 1.476547       3.548671  
1 1 1 1   15 15 o 41.116  1.2678 16.937  0.7371  17.039  1.4920  16.838  1.4567  41.238  1.8090 40.995  1.7767 0.2427101      2.535563  
1 1 1 1   15 16 o 84.458  2.6280 71.716  3.0896  68.513  5.5320  75.769  6.9976  82.415  3.3562 86.501  4.0448 -4.086212      5.255902  
1 1 1 1   15 17 o 62.619  1.9391 39.481  1.7127  40.030  3.5894  38.980  3.2759  63.017  2.8479 62.222  2.6325 0.7959251      3.878209  
1 1 1 1   15 18 o 73.923  2.3516 55.493  2.4570  53.328  4.7862  57.777  5.0487  72.451  3.3031 75.396  3.3481 -2.945290      4.703211  
1 1 1 1   15 19 o 19.107  1.7296 3.4740  0.4070  4.5110  1.2540  2.9756  0.6026  21.024  2.9822 17.189  1.7529 3.835220       3.459218  
1 1 1 1   15 20 f 17.783  2.0949 3.4492  0.4860  2.4075  1.0541  4.3404  0.9017  14.902  3.5768 20.663  2.1818 -5.761325      4.189702  
1 1 1 1   15 21 o 40.651  2.2423 17.387  1.2829  14.954  2.4659  20.025  2.6743  37.620  3.2774 43.683  3.0610 -6.063557      4.484523  
1 1 1 1   15 22 o 35.219  2.4055 13.811  1.1346  11.871  2.6042  15.308  2.0104  32.382  4.0210 38.056  2.6414 -5.674149      4.811000  
1 1 1 1   15 23 o 9.2379  1.6961 0.9206  0.2337  0.4992  0.4301  1.4220  0.5118  7.0856  2.4682 11.390  2.3270 -4.304488      3.392178  
1 1 1 1   15 24 o 7.9338  1.5384 0.7225  0.1839  0.5018  0.4193  0.8950  0.3276  6.8829  2.4332 8.9848  1.8832 -2.101871      3.076831  
1 1 1 1   15 25 o 11.545  3.9544 2.2411  1.1002  2.2411  1.1002  ?       ?       11.545  3.9544 ?       ?      ?              ?         
1 1 1 1   16 0  o 68.108  1.2550 46.508  1.1831  47.276  2.1257  45.544  2.6683  68.747  1.5460 67.469  1.9774 1.277962       2.510062  
1 1 1 1   16 1  o 297.311 4.8976 847.603 15.650  993.759 56.479  791.581 21.648  313.549 9.0063 281.073 3.8510 32.47577       9.795131  
1 1 1 1   16 2  o 149.701 2.2451 227.287 4.3907  237.443 7.2585  211.739 11.113  154.034 2.3561 145.369 3.8225 8.664932       4.490261  
1 1 1 1   16 3  o 193.629 1.5498 374.743 4.1121  372.268 7.1695  378.072 9.6430  192.898 1.8584 194.360 2.4807 -1.462418      3.099583  
1 1 1 1   16 4  f 264.972 2.0581 703.540 7.6141  696.047 16.716  709.807 13.983  263.647 3.1702 266.297 2.6255 -2.650482      4.116230  
1 1 1 1   16 5  o 33.501  1.8401 11.015  0.8073  10.290  1.2919  12.221  2.1519  32.069  2.0143 34.933  3.0801 -2.864441      3.680288  
1 1 1 1   16 6  o 56.395  1.4561 31.836  1.1607  31.011  2.3366  32.650  2.3066  55.668  2.0987 57.122  2.0190 -1.453476      2.912176  
1 1 1 1   16 7  o 30.574  1.1808 9.3284  0.4984  9.5476  1.1497  9.1606  0.8798  30.888  1.8611 30.260  1.4538 0.6282902      2.361586  
1 1 1 1   16 8  o 91.067  1.2019 82.760  1.4954  84.520  3.5479  81.477  2.5848  91.893  1.9305 90.242  1.4322 1.651184       2.403719  
1 1 1 1   16 9  o 83.271  1.2277 69.413  1.4458  70.113  2.8963  68.716  2.8869  83.690  1.7304 82.852  1.7422 0.8379898      2.455474  
1 1 1 1   16 10 o 43.989  1.4595 19.295  0.9018  20.730  1.9708  18.083  1.6626  45.486  2.1664 42.491  1.9565 2.995384       2.919064  
1 1 1 1   16 11 o 104.008 1.8482 108.619 2.7156  103.649 5.4590  113.538 5.4038  101.630 2.6857 106.387 2.5397 -4.757423      3.696351  
1 1 1 1   16 12 o 108.430 1.1020 117.706 1.6838  118.149 3.5445  117.304 3.2075  108.617 1.6316 108.242 1.4816 0.3751602      2.203979  
1 1 1 1   16 13 o 63.824  1.9417 40.984  1.7279  40.073  3.7970  41.744  3.1707  63.145  3.0066 64.502  2.4579 -1.356987      3.883377  
1 1 1 1   16 14 o 129.172 1.6647 167.534 3.0349  163.725 6.2460  171.135 5.9031  127.726 2.4451 130.618 2.2597 -2.892403      3.329371  
1 1 1 1   16 15 o 37.596  1.5112 14.002  0.7652  15.147  1.9114  13.238  1.2761  38.843  2.4603 36.348  1.7553 2.494865       3.022321  
1 1 1 1   16 16 o 56.925  1.8820 32.536  1.5034  31.887  2.7886  33.297  3.2622  56.330  2.4752 57.519  2.8358 -1.188354      3.764093  
1 1 1 1   16 17 o 99.799  3.2400 101.843 4.4421  100.383 7.7790  103.786 10.355  99.293  3.9172 100.305 5.1619 -1.012009      6.479956  
1 1 1 1   16 18 o 51.720  1.9528 27.097  1.4220  26.748  2.6878  27.490  3.0197  51.403  2.6145 52.037  2.9015 -0.6344032     3.905644  
1 1 1 1   16 19 o 36.861  2.2331 13.536  0.9456  15.138  3.0729  12.824  1.3660  38.087  4.0340 35.636  1.9166 2.451157       4.466210  
1 1 1 1   16 20 o 18.528  1.8946 3.3591  0.4384  4.1717  1.3033  2.9472  0.6605  20.013  3.2560 17.042  1.9379 2.970942       3.789104  
1 1 1 1   16 21 f 43.771  2.4516 20.727  1.4923  19.080  3.2103  22.158  2.7886  41.787  3.8413 45.756  3.0472 -3.969772      4.903167  
1 1 1 1   16 22 o 25.971  2.1705 7.3861  0.7824  6.1342  1.6073  8.5733  1.5244  23.567  3.4101 28.375  2.6861 -4.808134      4.340945  
1 1 1 1   16 23 o 15.962  2.3361 2.8633  0.4758  3.8628  1.3029  2.2883  0.7495  17.710  3.7887 14.214  2.7341 3.495547       4.672211  
1 1 1 1   16 24 o 12.077  2.0399 1.8299  0.3505  1.3993  0.8411  2.1376  0.6010  10.279  3.4575 13.876  2.1657 -3.596635      4.079797  
1 1 1 1   16 25 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   17 0  o 90.722  2.1266 83.398  2.5837  77.088  6.2063  87.898  4.4264  87.726  3.5373 93.719  2.3615 -5.992950      4.253199  
1 1 1 1   17 1  o 263.274 3.1342 693.890 11.653  647.725 22.416  743.870 24.269  254.172 4.4097 272.376 4.4551 -18.20407      6.268450  
1 1 1 1   17 2  o 248.029 2.4718 615.694 12.262  615.694 12.262  ?       ?       248.029 2.4718 ?       ?      ?              ?         
1 1 1 1   17 3  o 205.723 1.6638 423.467 4.8398  432.020 9.8253  415.164 9.5382  207.768 2.3645 203.677 2.3415 4.091843       3.327677  
1 1 1 1   17 4  o 175.345 1.7231 307.714 4.2723  304.199 8.4401  311.318 8.6519  174.332 2.4207 176.358 2.4529 -2.025879      3.446265  
1 1 1 1   17 5  o 87.852  1.3954 77.248  1.7316  82.757  3.5118  71.890  3.4161  90.944  1.9308 84.760  2.0151 6.183479       2.790811  
1 1 1 1   17 6  o 83.200  1.5107 68.999  1.7627  65.620  3.2350  73.045  3.8731  80.976  1.9975 85.424  2.2670 -4.448891      3.021479  
1 1 1 1   17 7  o 71.229  1.6198 49.585  1.4733  46.257  2.2935  55.561  4.1196  67.989  1.6867 74.469  2.7659 -6.480301      3.239632  
1 1 1 1   17 8  o 51.310  1.3752 26.077  0.9793  23.940  1.7228  28.890  2.2692  48.906  1.7614 53.714  2.1123 -4.808025      2.750314  
1 1 1 1   17 9  o 62.890  1.2653 39.565  1.1217  40.434  2.3679  38.783  2.1313  63.542  1.8632 62.238  1.7122 1.303928       2.530504  
1 1 1 1   17 10 o 74.279  1.1398 54.887  1.1898  49.707  2.1900  61.048  2.6051  70.469  1.5538 78.089  1.6680 -7.620010      2.279641  
1 1 1 1   17 11 o 105.105 1.5525 110.738 2.2498  110.519 3.9805  111.022 5.1744  105.022 1.8951 105.189 2.4596 -0.1661148     3.104947  
1 1 1 1   17 12 o 118.085 2.2448 140.021 3.6457  141.704 8.4689  138.749 6.4015  118.620 3.5698 117.550 2.7229 1.070290       4.489676  
1 1 1 1   17 13 o 37.024  1.5508 13.821  0.7968  13.012  1.7557  14.493  1.4588  36.015  2.4375 38.033  1.9178 -2.018124      3.101510  
1 1 1 1   17 14 o 20.620  1.1562 4.2520  0.3365  3.8795  0.6472  4.6555  0.7011  19.680  1.6444 21.559  1.6259 -1.878986      2.312469  
1 1 1 1   17 15 o 75.045  2.3280 56.666  2.4572  55.214  4.5993  58.333  5.2759  74.046  3.1057 76.044  3.4690 -1.997131      4.656083  
1 1 1 1   17 16 o 66.656  2.1153 44.645  1.9898  41.851  3.7881  47.736  4.1914  64.472  2.9378 68.839  3.0444 -4.366371      4.230692  
1 1 1 1   17 17 o 38.690  1.2384 14.869  0.6636  13.705  1.1621  16.419  1.5472  36.959  1.5721 40.421  1.9138 -3.461990      2.476762  
1 1 1 1   17 18 o 15.682  1.5192 2.3776  0.3240  1.7515  0.5344  3.3418  0.8230  13.179  2.0274 18.185  2.2629 -5.006256      3.038303  
1 1 1 1   17 19 o 20.822  1.9145 4.3107  0.5263  5.0500  1.3985  3.8646  0.8440  22.128  3.1600 19.516  2.1623 2.612162       3.828990  
1 1 1 1   17 20 o 27.159  1.5023 7.5381  0.5696  7.4761  1.2502  7.5900  1.0465  27.003  2.3148 27.315  1.9156 -0.3112602     3.004610  
1 1 1 1   17 21 o 7.0612  1.6565 0.4787  0.1785  0.5389  0.5061  0.4459  0.2758  7.5722  2.6735 6.5503  1.9566 1.021917       3.312955  
1 1 1 1   17 22 o 28.205  2.6401 9.0904  1.0417  7.9642  2.1221  10.176  2.0460  26.175  4.0536 30.235  3.3835 -4.060129      5.280145  
1 1 1 1   17 23 o 7.9273  1.8925 0.6661  0.2397  0.7088  0.6397  0.6405  0.3834  8.2356  2.9958 7.6190  2.3133 0.6165533      3.784995  
1 1 1 1   17 24 o 7.5104  1.6552 0.6396  0.1990  0.4193  0.3704  0.8955  0.4301  6.3343  2.2820 8.6866  2.3982 -2.352326      3.310420  
1 1 1 1   18 0  o 56.029  2.0013 31.216  1.5708  28.810  2.8532  34.162  3.4948  53.647  2.6592 58.410  2.9916 -4.762775      4.002619  
1 1 1 1   18 1  o 142.449 2.6955 203.348 5.4290  209.947 10.966  196.877 10.752  144.739 3.7882 140.158 3.8357 4.581329       5.390979  
1 1 1 1   18 2  o 95.732  2.1768 90.768  2.7217  96.237  7.1929  87.440  4.3784  97.996  3.6700 93.469  2.3422 4.527702       4.353687  
1 1 1 1   18 3  o 130.457 1.3420 170.278 2.4756  168.917 4.9044  171.666 4.9989  129.930 1.8873 130.983 1.9082 -1.052124      2.683918  
1 1 1 1   18 4  f 197.674 1.5577 390.605 4.3378  382.508 8.2039  399.690 9.2048  195.510 2.0981 199.838 2.3031 -4.328583      3.115460  
1 1 1 1   18 5  o 225.737 1.5567 510.029 4.9687  507.927 9.8113  512.186 10.067  225.268 2.1777 226.206 2.2252 -0.9377289     3.113480  
1 1 1 1   18 6  o 168.955 1.7422 285.687 4.1586  278.305 8.0564  293.563 8.5955  166.706 2.4164 171.205 2.5103 -4.499115      3.484303  
1 1 1 1   18 7  o 113.702 1.1286 129.339 1.8142  124.287 3.5708  134.557 3.6877  111.445 1.6020 115.959 1.5901 -4.513733      2.257196  
1 1 1 1   18 8  o 80.652  1.2755 65.145  1.4540  62.114  2.8885  68.216  2.9276  78.761  1.8337 82.543  1.7734 -3.781616      2.550969  
1 1 1 1   18 9  o 144.926 1.7355 210.300 3.5479  204.638 6.7621  216.550 7.4643  142.889 2.3662 146.963 2.5395 -4.074539      3.471045  
1 1 1 1   18 10 o 88.437  1.6718 78.560  2.0691  76.868  4.4804  80.011  3.8445  87.529  2.5594 89.344  2.1515 -1.814713      3.343573  
1 1 1 1   18 11 o 71.095  1.4357 50.356  1.3912  52.597  3.3441  48.759  2.3822  72.419  2.3089 69.772  1.7071 2.646416       2.871441  
1 1 1 1   18 12 f 128.479 1.6069 165.188 2.9038  171.368 6.2481  159.823 5.4250  130.699 2.3902 126.258 2.1484 4.440994       3.213849  
1 1 1 1   18 13 o 61.879  2.0002 38.215  1.6665  39.874  4.1198  37.088  2.7986  62.952  3.2722 60.807  2.3012 2.144268       4.000343  
1 1 1 1   18 14 o 141.767 2.1960 202.092 4.4013  206.441 8.9732  197.904 8.6383  143.257 3.1319 140.278 3.0790 2.979385       4.391914  
1 1 1 1   18 15 o 67.307  2.1057 45.526  1.9954  43.986  3.7475  47.280  4.2677  66.114  2.8341 68.500  3.1151 -2.385880      4.211448  
1 1 1 1   18 16 o 67.495  1.8738 45.850  1.7531  45.676  3.1409  46.070  3.9677  67.403  2.3299 67.587  2.9352 -0.1839523     3.747554  
1 1 1 1   18 17 o 53.451  1.8814 28.859  1.4221  28.381  2.8229  29.345  2.8659  53.005  2.6629 53.898  2.6587 -0.8931770     3.762883  
1 1 1 1   18 18 o 75.192  5.3342 62.806  5.3834  58.698  8.9822  68.950  13.436  73.629  6.0996 76.755  8.7528 -3.125504      10.66848  
1 1 1 1   18 19 o 25.639  1.5548 6.7170  0.5359  6.4837  1.2934  6.8820  0.9151  25.181  2.5682 26.097  1.7532 -0.9158096     3.109541  
1 1 1 1   18 20 o 25.141  1.3428 6.5075  0.4678  5.4967  0.9855  7.4209  0.8905  23.207  2.1232 27.075  1.6446 -3.867332      2.685593  
1 1 1 1   18 21 o 16.106  1.6830 2.8589  0.3479  1.9202  0.7443  3.6827  0.6532  13.226  2.8933 18.986  1.7202 -5.760056      3.365995  
1 1 1 1   18 22 o 13.847  1.8824 2.2145  0.3337  1.5804  0.8141  2.6551  0.5655  11.675  3.3253 16.019  1.7651 -4.344234      3.764754  
1 1 1 1   18 23 o 12.907  2.5402 2.1164  0.4709  2.4051  1.1063  1.9025  0.8200  13.426  3.8935 12.388  3.2637 1.037200       5.080479  
1 1 1 1   18 24 o 13.086  2.1859 2.3358  0.4356  1.3362  0.8861  3.3024  0.8568  9.6205  3.5233 16.552  2.5882 -6.931304      4.371742  
1 1 1 1   19 0  o 286.327 3.2968 822.614 13.348  814.466 26.387  830.955 27.012  284.899 4.6310 287.755 4.6935 -2.855927      6.593537  
1 1 1 1   19 1  o 226.680 2.8963 516.294 9.2573  476.572 18.673  555.347 18.359  217.987 4.2830 235.373 3.9000 -17.38606      5.792576  
1 1 1 1   19 2  o 89.684  2.0822 81.871  2.4985  73.408  5.9455  88.004  4.3095  85.596  3.4730 93.771  2.2979 -8.174965      4.164373  
1 1 1 1   19 3  o 155.615 1.9836 242.063 3.8739  240.966 6.0448  244.020 10.787  155.180 1.9477 156.050 3.4561 -0.8704071     3.967130  
1 1 1 1   19 4  o 105.794 1.3528 112.005 2.0238  113.629 4.0844  110.410 4.0114  106.554 1.9166 105.034 1.9096 1.519867       2.705522  
1 1 1 1   19 5  o 105.894 1.1238 112.046 1.6794  108.036 3.2069  116.454 3.5257  103.910 1.5431 107.879 1.6341 -3.968674      2.247552  
1 1 1 1   19 6  o 118.343 1.2441 140.143 2.0530  140.402 4.5493  139.930 3.7412  118.433 1.9206 118.252 1.5819 0.1804276      2.488216  
1 1 1 1   19 7  o 200.896 1.7046 405.617 4.7925  389.880 10.309  419.288 8.9560  197.207 2.6138 204.585 2.1888 -7.378540      3.409234  
1 1 1 1   19 8  o 24.768  1.1813 6.1360  0.4127  6.2722  0.8672  6.0122  0.7874  25.029  1.7323 24.507  1.6066 0.5221691      2.362625  
1 1 1 1   19 9  o 30.858  1.1051 9.4897  0.4733  9.9105  1.0800  9.1614  0.8426  31.461  1.7164 30.255  1.3926 1.205788       2.210281  
1 1 1 1   19 10 o 145.672 1.9059 213.032 3.9151  213.905 8.1982  212.234 7.4936  145.932 2.8089 145.412 2.5767 0.5201721      3.811736  
1 1 1 1   19 11 f 83.730  2.0539 70.259  2.4247  66.435  4.5808  74.558  5.1514  81.328  2.8163 86.132  2.9904 -4.804504      4.107789  
1 1 1 1   19 12 o 79.281  1.6559 63.105  1.8291  62.354  4.0456  63.724  3.3386  78.827  2.5661 79.735  2.0936 -0.9077072     3.311765  
1 1 1 1   19 13 o 12.432  1.6914 1.6056  0.2908  0.7433  0.5368  2.6255  0.6348  8.6796  2.7564 16.184  1.9611 -7.504478      3.382890  
1 1 1 1   19 14 o 58.364  1.8073 34.135  1.4687  33.403  2.6486  35.046  3.2967  57.689  2.2956 59.039  2.7920 -1.349640      3.614520  
1 1 1 1   19 15 o 32.243  1.5558 10.383  0.6799  10.751  1.6520  10.126  1.1554  32.707  2.5254 31.780  1.8178 0.9277325      3.111571  
1 1 1 1   19 16 o 54.334  1.7601 29.753  1.3512  30.079  2.6464  29.414  2.7606  54.648  2.4213 54.019  2.5552 0.6290665      3.520215  
1 1 1 1   19 17 o 40.290  1.4912 16.341  0.8459  14.084  1.6185  18.813  1.7721  37.370  2.1655 43.209  2.0506 -5.839073      2.982352  
1 1 1 1   19 18 o 34.981  1.8280 12.730  0.8356  11.154  2.0600  13.805  1.4058  32.980  3.1231 36.981  1.9007 -4.001125      3.656060  
1 1 1 1   19 19 o 49.256  2.8814 25.741  2.0038  25.678  4.1358  25.801  3.8873  49.101  4.2115 49.411  3.9336 -0.3108521     5.762809  
1 1 1 1   19 20 o 34.566  2.6853 13.096  1.2787  11.348  2.7537  14.612  2.3873  32.007  4.3017 37.124  3.2154 -5.116776      5.370596  
1 1 1 1   19 21 o 6.9635  1.7440 0.4507  0.2079  0.4695  0.5158  0.4380  0.3483  7.2859  2.6862 6.6411  2.2251 0.6447592      3.488087  
1 1 1 1   19 22 o 27.445  2.3943 8.5250  0.9210  8.9997  2.0190  8.1269  1.6934  27.913  3.6166 26.976  3.1386 0.9373798      4.788617  
1 1 1 1   19 23 f 22.238  3.7703 8.0506  1.1761  7.3176  2.3674  8.7742  2.3370  20.609  5.5990 23.868  5.0508 -3.259007      7.540530  
1 1 1 1   19 24 o 13.237  2.1418 2.3302  0.3898  2.2730  0.7188  2.3980  0.8518  13.331  2.7866 13.144  3.2534 0.1864681      4.283683  
1 1 1 1   20 0  o 147.709 2.5102 219.269 5.2186  207.411 10.821  230.315 10.080  143.820 3.7619 151.598 3.3245 -7.778641      5.020389  
1 1 1 1   20 1  o 247.069 3.0423 612.166 10.618  592.209 20.512  633.583 22.014  242.915 4.2220 251.223 4.3814 -8.307465      6.084558  
1 1 1 1   20 2  o 136.411 2.3627 186.469 4.5559  182.135 8.9039  191.010 9.3297  134.792 3.3028 138.029 3.3796 -3.236877      4.725481  
1 1 1 1   20 3  o 83.657  1.1070 70.136  1.2733  70.831  2.2476  69.228  2.9374  84.143  1.3356 83.172  1.7659 0.9706879      2.214079  
1 1 1 1   20 4  o 206.441 1.8405 426.567 5.3669  415.691 10.372  438.230 11.122  203.723 2.5455 209.158 2.6588 -5.435211      3.680907  
1 1 1 1   20 5  o 126.616 1.7963 159.256 3.0410  153.742 5.0445  167.624 7.6564  123.921 2.0354 129.311 2.9605 -5.389999      3.592654  
1 1 1 1   20 6  o 59.708  1.2705 35.752  1.0306  35.328  2.4529  36.060  1.7775  59.391  2.0650 60.025  1.4806 -0.6348763     2.540960  
1 1 1 1   20 7  o 30.081  1.0256 9.0577  0.4360  9.5020  0.8808  8.6220  0.8635  30.812  1.4293 29.350  1.4711 1.462120       2.051137  
1 1 1 1   20 8  o 139.036 1.5843 193.375 3.1019  187.645 5.8387  199.870 6.6177  136.856 2.1331 141.217 2.3431 -4.360703      3.168655  
1 1 1 1   20 9  o 21.971  1.2742 4.8555  0.3936  4.4089  0.8053  5.2825  0.7700  20.976  1.9196 22.966  1.6763 -1.989927      2.548467  
1 1 1 1   20 10 o 76.056  1.9804 58.066  2.1081  57.765  3.8868  58.422  4.6067  75.868  2.5616 76.245  3.0210 -0.3769760     3.960848  
1 1 1 1   20 11 o 93.365  1.5955 87.409  2.0510  87.472  4.7334  87.360  3.6193  93.361  2.5350 93.370  1.9382 -0.8651733E-02 3.191062  
1 1 1 1   20 12 o 79.232  1.7554 62.506  1.8904  60.019  3.2141  66.059  4.5904  77.375  2.0769 81.089  2.8305 -3.713440      3.510765  
1 1 1 1   20 13 o 105.073 4.2840 104.561 4.4303  131.547 18.058  95.787  5.8706  112.540 8.0229 97.606  3.0073 14.93348       8.568020  
1 1 1 1   20 14 o 164.391 2.1233 272.117 4.9359  270.412 9.9127  273.809 9.8314  163.870 3.0246 164.912 2.9808 -1.042511      4.246538  
1 1 1 1   20 15 o 15.713  1.4879 2.4653  0.3281  2.9711  0.7099  2.0307  0.6100  17.205  2.0632 14.222  2.1446 2.983359       2.975886  
1 1 1 1   20 16 o 12.755  1.2517 1.5846  0.2145  1.9115  0.5542  1.3782  0.3499  13.788  2.0098 11.722  1.4924 2.065822       2.503307  
1 1 1 1   20 17 o 50.865  1.9756 26.312  1.4178  23.805  2.7890  28.904  2.8837  48.373  2.8828 53.358  2.7022 -4.985001      3.951241  
1 1 1 1   20 18 o 14.284  1.9225 2.1736  0.3648  1.8346  0.8429  2.4324  0.6433  13.077  3.2362 15.491  2.0763 -2.414429      3.845027  
1 1 1 1   20 19 o 23.931  1.6615 5.8285  0.5491  5.5074  0.9611  6.2565  1.2811  23.236  2.0680 24.625  2.6012 -1.389246      3.323071  
1 1 1 1   20 20 o 12.946  1.9313 1.7410  0.3077  1.9722  0.9045  1.6219  0.4664  13.299  3.3899 12.594  1.8517 0.7049904      3.862607  
1 1 1 1   20 21 o 20.152  1.8009 4.1859  0.4951  5.1934  1.2350  3.5118  0.8263  21.995  2.8075 18.310  2.2564 3.684772       3.601853  
1 1 1 1   20 22 o 8.1193  1.7212 0.7105  0.2095  0.9656  0.4974  0.5249  0.3620  9.2238  2.5903 7.0148  2.2674 2.208981       3.442442  
1 1 1 1   20 23 o 20.454  4.2643 9.3185  1.4809  8.0787  3.5587  10.202  2.5365  16.132  6.7008 24.777  5.2759 -8.644798      8.528529  
1 1 1 1   20 24 o 6.2491  1.6936 0.3729  0.1602  0.8201  0.6058  0.2121  0.2178  7.8145  2.9052 4.6837  1.7417 3.130816       3.387279  
1 1 1 1   21 0  o 117.825 2.2335 138.102 3.6659  128.924 6.5413  149.803 8.3396  113.429 2.8834 122.220 3.4117 -8.791077      4.466985  
1 1 1 1   21 1  o 181.329 2.7439 331.612 6.8842  316.280 15.391  344.020 12.455  177.435 4.3371 185.222 3.3623 -7.786896      5.487728  
1 1 1 1   21 2  o 220.183 2.3764 486.936 7.1078  481.393 16.922  490.951 12.255  219.002 3.8635 221.364 2.7681 -2.361877      4.752790  
1 1 1 1   21 3  o 53.903  0.5755 28.639  0.2883  28.241  0.3798  29.892  1.1961  53.142  0.3574 54.664  1.0940 -1.522640      1.150910  
1 1 1 1   21 4  o 82.431  1.1835 67.822  1.3594  66.165  2.4545  69.878  3.0468  81.313  1.5093 83.549  1.8233 -2.236519      2.366953  
1 1 1 1   21 5  f 8.1908  0.9739 0.6838  0.1098  0.7784  0.2230  0.5920  0.2161  8.8202  1.2641 7.5614  1.4820 1.258725       1.947868  
1 1 1 1   21 6  o 174.196 1.6516 304.710 3.8757  300.919 9.4047  307.368 6.5924  173.203 2.7149 175.189 1.8815 -1.986160      3.303175  
1 1 1 1   21 7  o 68.184  1.0819 46.336  1.0304  48.704  2.3005  44.415  1.8665  69.750  1.6491 66.618  1.4009 3.132164       2.163793  
1 1 1 1   21 8  o 124.435 1.7442 154.794 3.0027  159.888 6.9001  150.869 5.3162  126.195 2.7339 122.674 2.1668 3.520027       3.488442  
1 1 1 1   21 9  o 146.849 1.6818 216.661 3.4674  211.161 7.3840  221.531 6.5372  145.056 2.5452 148.642 2.1990 -3.586075      3.363585  
1 1 1 1   21 10 o 124.037 1.5944 154.663 2.7467  150.858 6.1162  157.765 4.9858  122.609 2.4942 125.465 1.9869 -2.855515      3.188851  
1 1 1 1   21 11 o 55.940  1.5494 31.378  1.2250  31.615  2.4069  31.132  2.4945  56.159  2.1429 55.722  2.2384 0.4370003      3.098817  
1 1 1 1   21 12 o 63.142  2.3239 38.388  1.9325  48.688  5.2706  32.424  3.0514  69.469  3.7935 56.816  2.6853 12.65302       4.647755  
1 1 1 1   21 13 o 40.634  1.4658 16.486  0.8377  15.327  1.5538  17.842  1.8179  39.096  1.9871 42.171  2.1554 -3.074741      2.931607  
1 1 1 1   21 14 o 42.601  1.4654 18.173  0.8812  16.990  1.6834  19.472  1.8492  41.151  2.0454 44.050  2.0990 -2.899590      2.930759  
1 1 1 1   21 15 o 40.457  1.4410 16.430  0.8237  17.141  1.7062  15.766  1.5924  41.300  2.0656 39.614  2.0098 1.685635       2.882057  
1 1 1 1   21 16 o 64.722  2.4846 42.708  2.2741  42.171  4.5378  43.248  4.5588  64.309  3.5281 65.135  3.4995 -0.8261261     4.969285  
1 1 1 1   21 17 o 14.725  1.2828 2.1994  0.2646  2.5071  0.5231  1.8845  0.5354  15.784  1.6570 13.667  1.9588 2.116835       2.565592  
1 1 1 1   21 18 o 45.030  2.7428 21.345  1.6970  21.159  3.9069  21.488  3.0003  44.549  4.3849 45.512  3.2962 -0.9632912     5.485659  
1 1 1 1   21 19 o 35.720  2.5147 13.176  1.2040  15.367  3.0880  11.775  1.9735  37.782  4.0866 33.658  2.9318 4.124352       5.029480  
1 1 1 1   21 20 o 18.737  1.8321 3.6466  0.4658  3.8929  1.1341  3.4749  0.7906  19.137  2.9630 18.338  2.1557 0.7990036      3.664225  
1 1 1 1   21 21 f 22.552  2.1034 5.5776  0.6705  5.4838  1.3549  5.6696  1.3273  22.323  3.0346 22.780  2.9133 -0.4566364     4.206733  
1 1 1 1   21 22 o 7.4948  1.8315 0.5781  0.2271  0.4683  0.6456  0.6376  0.3503  7.4161  2.9367 7.5736  2.1892 -0.1574697     3.662949  
1 1 1 1   21 23 o 13.698  1.7071 2.1702  0.3220  2.5293  0.7170  1.8775  0.5844  14.772  2.4269 12.624  2.4014 2.147823       3.414164  
1 1 1 1   22 0  o 139.240 2.3741 194.529 4.6750  195.112 9.3433  193.946 9.3567  139.449 3.3501 139.030 3.3650 0.4196320      4.748272  
1 1 1 1   22 1  o 251.680 2.8626 636.365 10.184  652.166 20.830  621.249 19.928  254.723 4.0887 248.637 4.0074 6.086243       5.725123  
1 1 1 1   22 2  o 124.778 2.1053 155.921 3.6291  158.018 8.3276  154.301 6.4321  125.476 3.3184 124.080 2.5919 1.396637       4.210675  
1 1 1 1   22 3  o 93.946  1.7797 90.165  1.5938  85.076  6.2208  91.918  2.1428  92.040  3.3794 95.851  1.1178 -3.810966      3.559422  
1 1 1 1   22 4  o 136.791 1.6852 187.476 3.2541  185.271 6.2666  189.859 6.7690  135.965 2.3045 137.617 2.4593 -1.652222      3.370317  
1 1 1 1   22 5  o 55.178  1.1105 30.466  0.7780  30.433  1.2285  30.522  2.1217  55.152  1.1137 55.205  1.9216 -0.5282593E-01 2.221066  
1 1 1 1   22 6  o 11.339  1.1460 1.1439  0.1619  0.8036  0.2364  1.8840  0.5142  8.9611  1.3191 13.716  1.8744 -4.754867      2.292015  
1 1 1 1   22 7  o 104.980 1.8053 110.591 2.6801  109.586 5.3618  111.595 5.3584  104.501 2.5654 105.458 2.5406 -0.9570923     3.610505  
1 1 1 1   22 8  o 125.482 1.7767 157.993 3.1521  156.893 6.2155  159.125 6.3956  125.044 2.4853 125.920 2.5395 -0.8768921     3.553325  
1 1 1 1   22 9  o 28.167  1.4786 7.9210  0.5867  7.2458  1.0993  8.6939  1.2584  26.886  2.0444 29.448  2.1366 -2.561232      2.957141  
1 1 1 1   22 10 o 79.979  3.3745 64.654  3.7506  63.903  6.7501  65.594  8.4404  79.558  4.2423 80.401  5.2490 -0.8429794     6.748966  
1 1 1 1   22 11 o 104.763 1.5117 110.052 2.2395  110.665 4.5268  109.451 4.4322  105.049 2.1546 104.476 2.1211 0.5729752      3.023490  
1 1 1 1   22 12 o 107.846 1.8428 116.691 2.6689  116.254 4.5001  117.328 6.5587  107.678 2.0896 108.015 3.0360 -0.3368912     3.685649  
1 1 1 1   22 13 o 91.718  1.9096 84.641  2.2599  84.404  5.9813  84.785  3.6322  91.495  3.2686 91.940  1.9753 -0.4451675     3.819106  
1 1 1 1   22 14 o 70.194  2.0513 49.541  2.0053  48.754  3.6258  50.515  4.4870  69.621  2.6040 70.767  3.1702 -1.146538      4.102550  
1 1 1 1   22 15 o 89.576  3.0075 81.640  3.7070  77.983  6.4539  86.576  8.7099  87.502  3.6878 91.649  4.7517 -4.147301      6.014906  
1 1 1 1   22 16 o 52.892  2.1711 28.468  1.6209  27.294  3.0985  29.757  3.3990  51.775  2.9923 54.009  3.1467 -2.234474      4.342259  
1 1 1 1   22 17 o 39.299  1.7568 15.712  0.9703  15.630  1.8215  15.807  2.0766  39.231  2.3215 39.366  2.6375 -0.1350060     3.513638  
1 1 1 1   22 18 o 55.872  4.5484 36.630  3.3925  33.553  7.9583  38.917  5.9132  52.210  7.6214 59.533  4.9663 -7.323505      9.096742  
1 1 1 1   22 19 o 11.877  1.9118 1.5241  0.3075  1.5084  0.7199  1.5359  0.5367  11.739  3.0421 12.014  2.3164 -0.2754850     3.823604  
1 1 1 1   22 20 o 22.319  1.7110 5.0928  0.5178  6.1132  1.3036  4.4204  0.8591  23.988  2.7172 20.651  2.0801 3.337450       3.421996  
1 1 1 1   22 21 o 18.438  2.2070 3.6428  0.4663  4.4334  1.4702  3.2756  0.6829  19.155  3.9711 17.721  1.9269 1.433149       4.413941  
1 1 1 1   22 22 o 6.7844  1.6359 0.4753  0.1966  0.2674  0.4355  0.6465  0.3585  6.0009  2.4002 7.5679  2.2233 -1.566995      3.271746  
1 1 1 1   22 23 o 10.010  1.8102 1.2556  0.2574  1.2401  0.5287  1.2703  0.5017  9.8944  2.6273 10.126  2.4910 -0.2312937     3.620439  
1 1 1 1   23 0  o 45.332  0.9327 20.462  0.5562  21.035  1.4365  20.100  0.9075  45.841  1.5668 44.823  1.0124 1.017864       1.865442  
1 1 1 1   23 1  o 4.3292  0.9652 0.1597  0.0715  0.0343  0.1300  0.3128  0.1589  3.1690  1.2942 5.4894  1.4324 -2.320402      1.930435  
1 1 1 1   23 2  o 79.216  1.2534 63.212  1.1790  61.714  3.5299  63.964  1.7702  78.475  2.2491 79.957  1.1070 -1.481392      2.506722  
1 1 1 1   23 3  o 112.444 2.0343 129.301 3.0650  113.429 7.2066  141.048 5.3332  106.249 3.3914 118.639 2.2477 -12.38975      4.068593  
1 1 1 1   23 4  o 59.199  0.8588 34.813  0.5071  34.530  0.6882  35.605  1.9260  58.758  0.5857 59.639  1.6147 -0.8801727     1.717640  
1 1 1 1   23 5  o 121.689 1.6287 147.583 2.7741  138.574 5.0384  158.621 6.1727  117.600 2.1422 125.779 2.4538 -8.179642      3.257317  
1 1 1 1   23 6  o 140.758 1.7877 197.623 3.4613  190.230 6.0259  207.600 8.1327  137.745 2.1873 143.771 2.8284 -6.025879      3.575485  
1 1 1 1   23 7  o 50.345  1.6684 25.354  1.1190  25.072  1.8608  25.779  2.8072  50.024  1.8599 50.665  2.7704 -0.6407127     3.336793  
1 1 1 1   23 8  o 156.974 2.0265 247.466 4.4962  243.977 8.7907  251.118 9.2036  155.853 2.8202 158.094 2.9108 -2.241486      4.052921  
1 1 1 1   23 9  o 65.194  2.1748 42.728  2.0029  42.481  4.1083  42.963  3.9084  65.001  3.1602 65.387  2.9886 -0.3865356     4.349580  
1 1 1 1   23 10 o 47.768  1.5733 22.715  1.0358  21.640  1.8060  24.162  2.4287  46.469  1.9433 49.068  2.4748 -2.599613      3.146577  
1 1 1 1   23 11 o 36.121  1.4555 13.099  0.7419  12.458  1.5111  13.718  1.4573  35.247  2.1436 36.995  1.9696 -1.747665      2.911063  
1 1 1 1   23 12 o 78.376  1.8931 61.825  2.0442  61.145  4.6890  62.351  3.6243  77.940  3.0081 78.812  2.2993 -0.8722458     3.786231  
1 1 1 1   23 13 o 90.935  2.4107 83.441  3.0257  83.405  5.3713  83.487  6.9285  91.016  2.9507 90.855  3.8130 0.1613312      4.821357  
1 1 1 1   23 14 o 8.7557  1.5141 0.8058  0.1833  0.8807  0.3189  0.7046  0.4313  9.2117  1.7950 8.2997  2.4388 0.9120054      3.028188  
1 1 1 1   23 15 o 18.796  1.6014 3.5522  0.4208  3.4650  0.7678  3.6579  0.9309  18.554  2.0692 19.038  2.4448 -0.4847584     3.202849  
1 1 1 1   23 16 o 63.918  3.0636 42.454  2.7519  40.685  5.1124  44.516  5.9599  62.625  4.0818 65.211  4.5697 -2.585575      6.127234  
1 1 1 1   23 17 o 62.312  3.0471 41.192  2.6799  39.371  5.1207  43.191  5.6224  60.962  4.1999 63.662  4.4158 -2.700466      6.094175  
1 1 1 1   23 18 o 29.590  2.3639 9.2176  0.9142  9.1300  2.3405  9.2736  1.5002  29.155  4.0138 30.025  2.4983 -0.8695946     4.727789  
1 1 1 1   23 19 o 39.223  2.6507 16.826  1.4673  17.133  3.0594  16.544  2.8195  39.448  3.8778 38.999  3.6149 0.4490852      5.301425  
1 1 1 1   23 20 o 24.938  1.6843 6.5529  0.5933  7.0324  1.2130  6.0938  1.1614  25.849  2.3463 24.026  2.4170 1.823227       3.368517  
1 1 1 1   23 21 o 12.156  1.7032 1.6191  0.2585  1.6760  0.7123  1.5868  0.4057  11.960  2.9843 12.351  1.6423 -0.3917370     3.406323  
1 1 1 1   23 22 o 8.3294  1.7607 0.8023  0.2399  0.4319  0.4846  1.1654  0.4751  6.6956  2.5701 9.9632  2.4074 -3.267602      3.521493  
1 1 1 1   23 23 o 6.9067  1.6599 0.5534  0.1803  0.7435  0.4917  0.4432  0.2848  7.6275  2.6407 6.1859  2.0119 1.441602       3.319801  
1 1 1 1   24 0  o 54.258  1.1977 30.006  0.7182  30.830  1.0365  28.147  2.3384  55.515  0.9336 53.001  2.2060 2.513611       2.395367  
1 1 1 1   24 1  f 56.548  0.7527 32.109  0.5882  32.974  1.0566  31.022  1.3268  57.414  0.9202 55.682  1.1914 1.732029       1.505381  
1 1 1 1   24 2  f 97.490  1.3236 95.110  2.5807  95.110  2.5807  ?       ?       97.490  1.3236 ?       ?      ?              ?         
1 1 1 1   24 3  o 179.325 1.9332 324.342 4.7411  310.825 10.978  334.617 8.3450  175.931 3.1201 182.719 2.2836 -6.787598      3.866480  
1 1 1 1   24 4  o 127.531 1.5928 162.940 2.8660  160.090 5.4861  166.058 6.0011  126.376 2.1705 128.686 2.3317 -2.310547      3.185599  
1 1 1 1   24 5  o 76.755  3.8824 59.928  2.0817  59.851  11.558  59.945  2.5389  76.144  7.5895 77.366  1.6409 -1.222008      7.764808  
1 1 1 1   24 6  o 71.506  1.0588 51.695  0.9559  53.065  1.5155  49.355  2.5890  72.824  1.0405 70.188  1.8443 2.636368       2.117605  
1 1 1 1   24 7  o 115.206 2.2488 133.657 3.6225  131.315 7.8842  135.647 6.7017  114.214 3.4515 116.198 2.8837 -1.984810      4.497653  
1 1 1 1   24 8  o 196.519 1.9365 387.717 5.3807  376.184 10.621  399.558 10.905  193.556 2.7437 199.481 2.7334 -5.925644      3.872908  
1 1 1 1   24 9  o 161.282 1.8741 261.272 4.2638  257.615 8.8474  264.673 8.2302  160.166 2.7620 162.399 2.5339 -2.233322      3.748233  
1 1 1 1   24 10 o 160.039 1.9202 257.254 4.3433  255.705 8.5018  258.872 8.8796  159.560 2.6641 160.518 2.7659 -0.9579468     3.840321  
1 1 1 1   24 11 o 82.119  2.3590 67.878  2.6968  67.315  4.8816  68.572  6.0257  81.800  2.9839 82.438  3.6547 -0.6373062     4.718092  
1 1 1 1   24 12 o 65.897  1.8891 43.884  1.6405  44.678  2.7163  42.673  4.1421  66.731  2.0353 65.062  3.1832 1.668716       3.778257  
1 1 1 1   24 13 o 64.227  2.0697 41.475  1.8433  40.645  3.2890  42.533  4.1937  63.554  2.5876 64.900  3.2309 -1.345901      4.139379  
1 1 1 1   24 14 o 58.294  2.4076 34.556  1.9810  31.841  3.9342  37.311  3.9901  55.954  3.5155 60.633  3.2903 -4.678604      4.815101  
1 1 1 1   24 15 o 61.743  2.8340 39.440  2.4645  37.599  5.0946  41.165  4.7739  60.234  4.2290 63.252  3.7737 -3.017792      5.667931  
1 1 1 1   24 16 o 31.959  1.5129 10.334  0.6756  10.234  1.2368  10.455  1.4889  31.824  1.9431 32.094  2.3195 -0.2699490     3.025857  
1 1 1 1   24 17 o 15.993  1.2843 2.5843  0.2900  2.4147  0.5563  2.7691  0.6060  15.447  1.8005 16.539  1.8320 -1.091413      2.568668  
1 1 1 1   24 18 o 9.9313  1.5609 1.0542  0.2299  0.4599  0.4604  1.6472  0.4594  7.1399  2.5468 12.723  1.8053 -5.582811      3.121784  
1 1 1 1   24 19 o 12.393  1.5926 1.6774  0.2602  1.2824  0.5850  1.9939  0.4686  10.816  2.7077 13.970  1.6774 -3.153561      3.185139  
1 1 1 1   24 20 o 8.3385  1.9133 0.7049  0.2369  0.9920  0.6635  0.5454  0.3686  9.4834  3.0701 7.1936  2.2840 2.289854       3.826516  
1 1 1 1   24 21 o 16.851  1.9316 3.1783  0.4117  3.5421  1.0908  2.9577  0.6612  17.076  3.3121 16.626  1.9884 0.4497757      3.863148  
1 1 1 1   24 22 o 6.8849  1.4799 0.5347  0.1532  0.4788  0.4093  0.5681  0.2450  6.6509  2.3985 7.1190  1.7341 -0.4680848     2.959712  
1 1 1 1   25 0  o 73.276  0.7374 53.828  0.7394  53.021  1.7265  54.432  1.2932  72.789  1.1859 73.764  0.8766 -0.9744263     1.474721  
1 1 1 1   25 1  o 89.682  1.4608 80.315  1.8003  82.716  4.2163  78.526  3.1419  90.821  2.3212 88.543  1.7742 2.278740       2.921612  
1 1 1 1   25 2  o 48.128  1.2818 23.351  0.8481  22.105  1.9276  24.330  1.5145  46.962  2.0523 49.294  1.5362 -2.332092      2.563576  
1 1 1 1   25 3  o 53.156  1.2947 29.169  0.8988  24.421  2.1873  32.480  1.5257  49.349  2.2161 56.963  1.3392 -7.613796      2.589358  
1 1 1 1   25 4  o 67.360  3.3756 47.736  1.8568  42.849  8.4544  49.111  2.3794  64.697  6.5339 70.023  1.6990 -5.326447      6.751144  
1 1 1 1   25 5  o 67.792  0.7867 45.756  0.7289  44.479  1.2556  47.522  1.7374  66.676  0.9416 68.907  1.2607 -2.230164      1.573481  
1 1 1 1   25 6  o 103.998 1.4388 109.562 1.7791  104.978 5.2831  111.889 2.6825  102.267 2.5830 105.730 1.2686 -3.462997      2.877691  
1 1 1 1   25 7  o 88.523  0.9496 78.202  1.1282  77.169  1.8943  79.723  2.7895  87.818  1.0785 89.229  1.5631 -1.410187      1.899119  
1 1 1 1   25 8  o 25.435  1.3550 6.4625  0.4708  6.3519  0.8130  6.6146  1.1183  25.185  1.6141 25.685  2.1770 -0.5005074     2.710092  
1 1 1 1   25 9  o 157.778 1.8631 249.870 4.1499  245.996 7.9898  254.056 8.6348  156.528 2.5522 159.029 2.7148 -2.501404      3.726142  
1 1 1 1   25 10 o 50.210  1.6384 25.218  1.1462  24.532  2.0678  26.072  2.5718  49.461  2.0904 50.958  2.5234 -1.497028      3.276769  
1 1 1 1   25 11 o 43.869  1.4037 19.310  0.8701  19.587  1.7075  19.022  1.7740  44.193  1.9319 43.545  2.0370 0.6482735      2.807404  
1 1 1 1   25 12 o 41.934  1.4711 17.615  0.8539  17.394  1.5197  17.900  1.9490  41.650  1.8244 42.218  2.3082 -0.5682182     2.942164  
1 1 1 1   25 13 o 77.791  2.5930 61.530  2.8519  61.627  5.7810  61.435  5.6285  77.836  3.7136 77.747  3.6198 0.8898926E-01  5.185915  
1 1 1 1   25 14 o 71.083  3.5108 52.571  3.5283  53.013  7.1682  52.143  6.9486  71.344  5.0237 70.821  4.9057 0.5223770      7.021644  
1 1 1 1   25 15 o 69.164  3.3117 50.243  3.2366  51.903  6.4270  48.559  6.5202  70.398  4.5648 67.931  4.7992 2.467010       6.623370  
1 1 1 1   25 16 o 25.955  1.3526 6.8168  0.4960  6.7345  0.9633  6.9042  1.0224  25.800  1.8669 26.109  1.9579 -0.3080692     2.705292  
1 1 1 1   25 17 o 42.423  2.1595 18.807  1.2898  19.275  2.4725  18.297  2.6964  43.079  2.8697 41.768  3.2279 1.311737       4.319097  
1 1 1 1   25 18 o 21.242  1.3594 4.6311  0.4060  4.7864  0.7751  4.4603  0.8527  21.651  1.7900 20.834  2.0463 0.8165588      2.718712  
1 1 1 1   25 19 o 13.170  1.9477 1.9570  0.2817  1.6600  0.9482  2.0825  0.4009  12.035  3.6348 14.304  1.4012 -2.269154      3.895489  
1 1 1 1   25 20 o 19.746  2.1054 4.4036  0.5525  4.1781  1.2589  4.5799  0.9846  18.839  3.4713 20.652  2.3836 -1.813185      4.210891  
1 1 1 1   25 21 o 14.638  2.2475 2.5201  0.4111  3.3202  1.1809  2.0928  0.6306  15.762  3.7875 13.515  2.4207 2.246715       4.494971  
1 1 1 1   25 22 o 12.749  2.6522 2.1668  0.3831  3.7625  1.7370  1.7154  0.4914  13.177  4.9153 12.321  1.9942 0.8559790      5.304472  
1 1 1 1   26 0  o 62.839  0.9781 39.433  0.8364  40.131  2.0022  38.932  1.4364  63.305  1.5813 62.372  1.1514 0.9332161      1.956138  
1 1 1 1   26 1  o 13.274  1.1308 1.6853  0.1876  2.0528  0.5563  1.4984  0.2831  14.313  1.9433 12.236  1.1567 2.076239       2.261536  
1 1 1 1   26 2  o 70.981  0.8612 50.438  0.8486  50.298  1.9071  50.550  1.5289  70.886  1.3452 71.076  1.0755 -0.1906357     1.722303  
1 1 1 1   26 3  o 35.583  1.4181 0.0000  0.0000  ?       ?       12.675  1.0092  ?       ?      35.583  1.4181 ?              ?         
1 1 1 1   26 4  o 109.564 1.0283 0.0000  0.0000  ?       ?       120.114 2.2533  ?       ?      109.564 1.0283 ?              ?         
1 1 1 1   26 5  o 72.455  1.0096 52.406  0.9910  51.673  1.6881  53.448  2.3997  71.856  1.1746 73.053  1.6424 -1.197037      2.019246  
1 1 1 1   26 6  o 54.580  1.4790 29.471  1.0786  27.916  1.7782  31.869  2.7413  52.796  1.6841 56.363  2.4318 -3.567608      2.958012  
1 1 1 1   26 7  o 82.356  1.0117 67.968  1.1732  66.664  2.4630  69.154  2.2404  81.596  1.5093 83.116  1.3478 -1.520836      2.023457  
1 1 1 1   26 8  o 86.135  1.7378 72.590  1.4461  70.659  1.9275  78.391  5.7903  84.025  1.1470 88.246  3.2808 -4.220764      3.475509  
1 1 1 1   26 9  f 25.066  1.3790 6.2954  0.4886  6.5602  0.9972  6.0409  0.9582  25.583  1.9489 24.549  1.9515 1.033510       2.758013  
1 1 1 1   26 10 o 116.502 1.7628 136.347 2.9042  134.027 5.7531  138.712 5.8646  115.502 2.4905 117.502 2.4955 -2.000015      3.525649  
1 1 1 1   26 11 o 61.092  1.8929 37.599  1.5650  37.939  2.6829  37.124  3.7561  61.481  2.1819 60.703  3.0938 0.7778893      3.785839  
1 1 1 1   26 12 o 57.334  1.9980 33.193  1.6162  33.947  3.1356  32.391  3.3353  58.029  2.7018 56.640  2.9443 1.388771       3.996065  
1 1 1 1   26 13 o 74.181  2.3287 55.895  2.3567  56.023  4.0908  55.722  5.5594  74.452  2.7473 73.911  3.7609 0.5408478      4.657471  
1 1 1 1   26 14 o 104.164 3.4045 113.713 4.9954  113.236 9.5039  114.242 10.530  104.179 4.5613 104.148 5.0554 0.3115082E-01  6.809030  
1 1 1 1   26 15 f 44.424  1.9771 20.181  1.2380  20.152  2.3654  20.212  2.5975  44.438  2.6615 44.411  2.9244 0.2650452E-01  3.954219  
1 1 1 1   26 16 o 36.151  1.9325 13.430  0.9874  13.352  1.9339  13.513  2.0175  36.061  2.6814 36.241  2.7835 -0.1801224     3.864915  
1 1 1 1   26 17 o 8.3846  1.2903 0.7329  0.1457  0.6641  0.2547  0.8247  0.3404  7.9474  1.6568 8.8219  1.9786 -0.8744173     2.580656  
1 1 1 1   26 18 o 20.495  1.9563 4.4328  0.5637  4.5446  1.2101  4.3353  1.0552  20.672  2.9270 20.319  2.5965 0.3520470      3.912650  
1 1 1 1   26 19 o 30.543  3.0174 11.078  1.2782  12.040  2.9266  10.333  2.2694  31.185  4.6923 29.901  3.7949 1.283638       6.034801  
1 1 1 1   26 20 o 24.902  2.5658 7.5074  0.9011  8.0946  1.8111  6.9259  1.7934  26.049  3.4763 23.754  3.7748 2.295237       5.131644  
1 1 1 1   26 21 f 13.469  2.1317 2.1091  0.3500  2.8422  1.0818  1.7585  0.5175  14.313  3.7387 12.626  2.0491 1.686150       4.263422  
1 1 1 1   26 22 o 11.621  2.9103 2.6020  0.6068  2.5226  1.3549  2.6664  1.0990  10.945  4.2768 12.297  3.9482 -1.352089      5.820572  
1 1 1 1   27 0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   27 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   27 2  o 121.863 2.8056 0.0000  0.0000  ?       ?       149.164 6.8380  ?       ?      121.863 2.8056 ?              ?         
1 1 1 1   27 3  o 137.003 1.5566 0.0000  0.0000  ?       ?       187.953 4.2651  ?       ?      137.003 1.5566 ?              ?         
1 1 1 1   27 4  o 45.974  1.8571 0.0000  0.0000  ?       ?       21.176  1.7076  ?       ?      45.974  1.8571 ?              ?         
1 1 1 1   27 5  f 49.836  2.3546 0.0000  0.0000  ?       ?       24.910  2.3469  ?       ?      49.836  2.3546 ?              ?         
1 1 1 1   27 6  o 170.457 1.6809 291.358 4.0490  283.800 7.8713  299.364 8.3382  168.191 2.3400 172.723 2.4137 -4.532257      3.361782  
1 1 1 1   27 7  o 5.4583  1.1946 0.2738  0.0914  0.2013  0.1381  0.4156  0.2703  4.4959  1.3934 6.4207  1.9409 -1.924794      2.389282  
1 1 1 1   27 8  o 37.195  1.2945 13.837  0.6782  13.358  1.2769  14.379  1.4465  36.514  1.7486 37.877  1.9094 -1.363132      2.589089  
1 1 1 1   27 9  o 36.419  1.3771 13.260  0.6937  12.971  1.2287  13.634  1.5930  35.977  1.7076 36.861  2.1608 -0.8842201     2.754148  
1 1 1 1   27 10 f 69.851  1.5391 49.010  1.5187  47.056  3.0655  50.929  3.0097  68.462  2.2388 71.239  2.1124 -2.777275      3.078101  
1 1 1 1   27 11 o 26.861  1.4733 7.2446  0.5563  7.2147  1.0456  7.2786  1.1890  26.809  1.9501 26.913  2.2091 -0.1040096     2.946649  
1 1 1 1   27 12 o 62.202  2.2774 39.236  1.9982  39.367  4.1725  39.116  3.8346  62.266  3.3505 62.139  3.0855 0.1273232      4.554793  
1 1 1 1   27 13 f 33.607  1.6703 11.374  0.7905  10.601  1.4785  12.262  1.6989  32.397  2.2819 34.817  2.4397 -2.420849      3.340592  
1 1 1 1   27 14 o 24.189  1.3181 5.9112  0.4494  5.6280  0.9236  6.1796  0.8755  23.613  1.9557 24.764  1.7676 -1.150951      2.636130  
1 1 1 1   27 15 o 10.262  1.0750 1.0582  0.1547  1.0195  0.2852  1.1041  0.3383  10.062  1.4172 10.461  1.6168 -0.3984404     2.149967  
1 1 1 1   27 16 o 26.669  1.6363 7.3247  0.5898  7.5122  1.0169  7.0657  1.4046  27.189  1.8700 26.149  2.6857 1.040791       3.272615  
1 1 1 1   27 17 o 10.645  1.1420 1.1630  0.1547  1.1403  0.2520  1.1991  0.4007  10.630  1.1852 10.660  1.9524 -0.2999306E-01 2.283967  
1 1 1 1   27 18 o 6.4108  1.4521 0.3971  0.1361  0.2739  0.4555  0.4496  0.1940  6.3096  2.4768 6.5120  1.5167 -0.2023654     2.904260  
1 1 1 1   27 19 o 15.018  1.9031 2.4580  0.3692  2.6301  0.9428  2.3473  0.6068  15.081  3.2204 14.956  2.0288 0.1249237      3.806204  
1 1 1 1   27 20 o 15.507  2.4511 3.0455  0.4836  2.9476  1.3591  3.0995  0.7507  14.228  4.3626 16.786  2.2361 -2.557392      4.902285  
1 1 1 1   27 21 o 6.2905  1.6302 0.4124  0.1945  0.2676  0.4423  0.5260  0.3473  5.8413  2.3863 6.7397  2.2216 -0.8983622     3.260428  
1 1 1 1   28 0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   28 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   28 2  o 157.679 2.2674 0.0000  0.0000  ?       ?       249.303 7.1503  ?       ?      157.679 2.2674 ?              ?         
1 1 1 1   28 3  o 110.658 0.6773 0.0000  0.0000  ?       ?       122.482 1.4990  ?       ?      110.658 0.6773 ?              ?         
1 1 1 1   28 4  o 59.339  2.1228 0.0000  0.0000  ?       ?       35.304  2.5193  ?       ?      59.339  2.1228 ?              ?         
1 1 1 1   28 5  o 60.039  2.5962 0.0000  0.0000  ?       ?       36.197  3.1175  ?       ?      60.039  2.5962 ?              ?         
1 1 1 1   28 6  o 85.754  0.7876 75.671  0.7665  79.254  1.1311  68.136  2.3782  89.014  0.6353 82.493  1.4415 6.521095       1.575268  
1 1 1 1   28 7  o 53.249  2.0561 28.695  1.1816  28.959  1.6746  28.064  4.0135  53.771  1.5572 52.727  3.8059 1.044399       4.112168  
1 1 1 1   28 8  o 66.891  1.4015 44.917  1.3042  44.479  2.9025  45.275  2.3685  66.574  2.1799 67.209  1.7621 -0.6349411     2.803003  
1 1 1 1   28 9  o 18.243  1.2571 3.3731  0.3193  3.8593  0.6168  2.8514  0.6618  19.626  1.5713 16.860  1.9627 2.765699       2.514202  
1 1 1 1   28 10 o 115.079 2.0935 133.808 3.3839  129.363 7.1659  137.784 6.4116  113.197 3.1652 116.962 2.7409 -3.764977      4.187020  
1 1 1 1   28 11 o 61.058  2.1137 37.680  1.7855  37.369  3.1796  38.078  4.0722  60.856  2.6124 61.260  3.3237 -0.4046249     4.227493  
1 1 1 1   28 12 o 16.250  1.5349 2.6442  0.3507  2.3151  0.6479  3.0325  0.7643  15.157  2.1372 17.343  2.2036 -2.185892      3.069819  
1 1 1 1   28 13 o 32.439  1.5981 10.693  0.7208  11.166  1.3258  10.128  1.5797  33.270  1.9926 31.607  2.4990 1.662569       3.196137  
1 1 1 1   28 14 f 7.8401  1.3722 0.6327  0.1463  0.5614  0.2460  0.7372  0.3609  7.3142  1.7102 8.3660  2.1463 -1.051871      2.744344  
1 1 1 1   28 15 o 46.339  2.3262 22.435  1.5157  22.424  3.2243  22.445  2.8603  46.203  3.4892 46.474  3.0773 -0.2700233     4.652404  
1 1 1 1   28 16 o 16.104  1.1951 2.6044  0.2690  3.0222  0.6104  2.2752  0.4808  17.233  1.7710 14.976  1.6053 2.257507       2.390279  
1 1 1 1   28 17 o 11.657  1.0913 1.3571  0.1767  1.0565  0.3105  1.7541  0.4102  10.190  1.5234 13.124  1.5629 -2.934096      2.182533  
1 1 1 1   28 18 o 6.4844  1.5160 0.4064  0.1649  0.2343  0.3033  0.6114  0.3613  5.4228  2.0473 7.5460  2.2365 -2.123181      3.032068  
1 1 1 1   28 19 o 23.174  3.1439 7.1056  0.9634  6.5641  2.2482  7.5116  1.6858  21.037  5.3337 25.311  3.3301 -4.274113      6.287880  
1 1 1 1   28 20 o 9.1101  1.9922 0.8835  0.2454  1.7023  0.7920  0.5160  0.3555  11.409  3.2897 6.8112  2.2478 4.597712       3.984325  
1 1 1 1   28 21 o 5.0195  1.3965 0.2103  0.1453  0.1496  0.3360  0.2565  0.2560  4.9445  2.0568 5.0945  1.8897 -0.1500492     2.793059  
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  o 103.621 0.4476 0.0000  0.0000  ?       ?       107.386 0.9277  ?       ?      103.621 0.4476 ?              ?         
1 1 1 1   29 4  o 52.265  1.8029 0.0000  0.0000  ?       ?       27.370  1.8845  ?       ?      52.265  1.8029 ?              ?         
1 1 1 1   29 5  o 100.468 0.8578 0.0000  0.0000  ?       ?       100.984 1.7236  ?       ?      100.468 0.8578 ?              ?         
1 1 1 1   29 6  o 113.732 1.6583 0.0000  0.0000  ?       ?       129.600 3.7721  ?       ?      113.732 1.6583 ?              ?         
1 1 1 1   29 7  f 91.246  0.7888 81.097  0.8677  76.567  1.2902  90.400  2.6500  87.485  0.7374 95.008  1.3946 -7.523094      1.577583  
1 1 1 1   29 8  o 22.421  1.2931 5.0409  0.3997  5.0447  0.7077  5.0361  0.9185  22.438  1.5770 22.404  2.0498 0.3409576E-01  2.586223  
1 1 1 1   29 9  o 20.871  1.2740 4.2439  0.3581  3.7026  0.5866  5.0919  0.9190  19.221  1.5260 22.520  2.0405 -3.299673      2.547971  
1 1 1 1   29 10 o 14.266  1.1032 1.9634  0.2117  1.6258  0.3436  2.5052  0.5516  12.736  1.3490 15.796  1.7460 -3.060585      2.206397  
1 1 1 1   29 11 o 39.441  1.9523 15.760  1.0839  16.109  2.0706  15.376  2.2745  39.928  2.5930 38.955  2.9194 0.9729462      3.904665  
1 1 1 1   29 12 o 6.0673  1.2549 0.3621  0.1118  0.2591  0.1893  0.5106  0.2732  5.1307  1.6379 7.0040  1.9017 -1.873285      2.509803  
1 1 1 1   29 13 o 57.047  2.8197 33.821  2.2546  31.300  4.1102  36.885  4.9940  54.853  3.7466 59.241  4.2149 -4.388824      5.639378  
1 1 1 1   29 14 o 18.530  1.4566 3.4578  0.3770  3.1901  0.6774  3.7938  0.8501  17.747  1.9086 19.313  2.2008 -1.566063      2.913147  
1 1 1 1   29 15 o 30.155  1.6123 9.3026  0.6870  9.4927  1.4162  9.1236  1.3342  30.440  2.3261 29.870  2.2333 0.5697651      3.224685  
1 1 1 1   29 16 o 42.868  3.1735 20.931  1.8662  19.998  4.2167  21.672  3.3480  41.248  5.1114 44.487  3.7629 -3.239281      6.347062  
1 1 1 1   29 17 o 11.171  1.2768 1.3070  0.1958  1.4081  0.3814  1.2003  0.4023  11.726  1.6263 10.616  1.9688 1.110510       2.553622  
1 1 1 1   29 18 o 16.264  2.1208 3.0093  0.4540  2.7310  1.0698  3.2144  0.7887  15.134  3.5849 17.394  2.2672 -2.259847      4.241693  
1 1 1 1   29 19 o 7.1773  1.8232 0.4689  0.1790  0.8766  0.7029  0.3297  0.2401  8.7349  3.1440 5.6197  1.8472 3.115251       3.646476  
1 1 1 1   29 20 o 9.9536  1.9818 1.2810  0.2908  1.0651  0.7882  1.4073  0.4607  8.9198  3.3143 10.988  2.1739 -2.067763      3.963601  
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 61.084  1.4867 0.0000  0.0000  ?       ?       37.370  1.8163  ?       ?      61.084  1.4867 ?              ?         
1 1 1 1   30 5  o 103.645 0.9678 0.0000  0.0000  ?       ?       107.498 2.0062  ?       ?      103.645 0.9678 ?              ?         
1 1 1 1   30 6  o 122.842 1.9111 0.0000  0.0000  ?       ?       151.341 4.6953  ?       ?      122.842 1.9111 ?              ?         
1 1 1 1   30 7  o 70.627  1.4693 49.366  0.8823  48.827  1.1293  51.292  4.0343  69.859  0.8082 71.396  2.8253 -1.536896      2.938620  
1 1 1 1   30 8  o 115.915 1.7171 134.302 2.7675  127.247 4.9283  143.338 6.3122  112.530 2.1898 119.300 2.6455 -6.770050      3.434215  
1 1 1 1   30 9  o 22.549  1.3857 5.0760  0.4382  4.6607  0.7989  5.5805  0.9703  21.540  1.8545 23.558  2.0595 -2.017563      2.771379  
1 1 1 1   30 10 o 32.381  1.5746 10.508  0.7097  10.026  1.2701  11.118  1.6086  31.567  2.0117 33.195  2.4229 -1.627707      3.149148  
1 1 1 1   30 11 o 32.911  1.8087 10.844  0.8311  12.599  1.8944  9.4723  1.4806  35.231  2.6886 30.591  2.4200 4.639883       3.617315  
1 1 1 1   30 12 o 89.061  2.0094 80.689  2.5104  76.631  4.6144  85.531  5.5058  86.731  2.6602 91.392  3.0122 -4.661156      4.018737  
1 1 1 1   30 13 o 5.5741  1.1942 0.3106  0.1050  0.3931  0.1808  0.1963  0.2504  6.1249  1.4885 5.0234  1.8678 1.101491       2.388378  
1 1 1 1   30 14 o 11.986  0.8879 1.4590  0.1477  1.8486  0.3055  1.0945  0.2859  13.556  1.1270 10.416  1.3724 3.140401       1.775858  
1 1 1 1   30 15 o 28.080  1.8497 8.2003  0.7289  7.8686  1.3463  8.5919  1.5895  27.536  2.4446 28.624  2.7766 -1.087379      3.699435  
1 1 1 1   30 16 o 18.111  1.4606 3.3385  0.3643  2.9860  0.6263  3.8286  0.8710  17.050  1.8368 19.172  2.2715 -2.122099      2.921273  
1 1 1 1   30 17 o 26.724  2.3107 8.0252  0.8608  8.6388  1.6311  7.3394  1.8230  28.111  2.9011 25.337  3.5974 2.774237       4.621393  
1 1 1 1   30 18 o 8.2379  1.4289 0.7374  0.1591  0.6907  0.2650  0.8077  0.3980  7.9864  1.7087 8.4894  2.2908 -0.5029931     2.857854  
1 1 1 1   30 19 o 8.4156  1.9076 0.7862  0.2275  1.1453  0.6951  0.6114  0.3383  9.5089  3.1432 7.3224  2.1626 2.186569       3.815274  
1 1 1 1   30 20 f 5.2586  1.3759 0.2671  0.1227  0.3202  0.3645  0.2401  0.1851  5.7377  2.2231 4.7795  1.6218 0.9582605      2.751801  
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 45.604  2.0331 0.0000  0.0000  ?       ?       20.865  1.8544  ?       ?      45.604  2.0331 ?              ?         
1 1 1 1   31 6  o 35.311  2.2901 0.0000  0.0000  ?       ?       12.525  1.6173  ?       ?      35.311  2.2901 ?              ?         
1 1 1 1   31 7  o 81.700  1.4534 0.0000  0.0000  ?       ?       66.906  2.3748  ?       ?      81.700  1.4534 ?              ?         
1 1 1 1   31 8  o 30.696  1.5395 9.2692  0.6537  7.6464  1.1255  11.518  1.5593  27.575  2.0408 33.816  2.3055 -6.241755      3.078995  
1 1 1 1   31 9  o 21.313  1.5162 4.5698  0.4563  4.7439  0.9527  4.4098  0.8756  21.699  2.1954 20.928  2.0919 0.7710094      3.032459  
1 1 1 1   31 10 o 87.379  1.5637 77.868  1.4937  78.985  2.1363  75.272  4.9657  88.740  1.2037 86.018  2.8864 2.721947       3.127344  
1 1 1 1   31 11 o 35.304  1.8826 12.653  0.9327  12.204  1.7231  13.183  2.0332  34.662  2.4855 35.945  2.8283 -1.282413      3.765198  
1 1 1 1   31 12 o 45.280  2.2017 21.189  1.4074  21.793  2.7561  20.559  2.8761  45.992  2.9963 44.567  3.2267 1.425156       4.403316  
1 1 1 1   31 13 o 5.7836  1.2075 0.3386  0.1073  0.4261  0.1727  0.1950  0.2832  6.3763  1.3929 5.1909  1.9729 1.185419       2.415004  
1 1 1 1   31 14 o 6.3770  1.2214 0.4273  0.1115  0.4666  0.1906  0.3718  0.2686  6.6619  1.4696 6.0921  1.9513 0.5697527      2.442801  
1 1 1 1   31 15 o 38.982  2.7394 16.929  1.4843  18.252  2.7882  15.423  3.1737  41.060  3.3953 36.904  4.2999 4.156006       5.478825  
1 1 1 1   31 16 o 39.283  4.0593 20.269  2.2442  18.896  4.1926  21.850  4.8290  38.284  5.4756 40.281  5.9940 -1.997227      8.118574  
1 1 1 1   31 17 o 29.924  2.8612 10.903  1.2035  10.366  2.2425  11.526  2.5975  29.440  3.8087 30.409  4.2709 -0.9690723     5.722460  
1 1 1 1   31 18 o 7.5602  1.4387 0.6277  0.1451  0.6298  0.2200  0.6238  0.4261  7.6488  1.4913 7.4716  2.4608 0.1772575      2.877414  
1 1 1 1   31 19 o 10.123  2.2274 1.3382  0.3245  1.6209  0.9823  1.1987  0.4846  10.340  3.7172 9.9056  2.4552 0.4343596      4.454797  
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 166.266 3.1123 0.0000  0.0000  ?       ?       279.295 10.349  ?       ?      166.266 3.1123 ?              ?         
1 1 1 1   32 6  o 65.054  1.3581 0.0000  0.0000  ?       ?       42.418  1.7670  ?       ?      65.054  1.3581 ?              ?         
1 1 1 1   32 7  o 32.643  2.3230 0.0000  0.0000  ?       ?       10.736  1.5166  ?       ?      32.643  2.3230 ?              ?         
1 1 1 1   32 8  o 51.751  4.0941 0.0000  0.0000  ?       ?       27.551  4.2375  ?       ?      51.751  4.0941 ?              ?         
1 1 1 1   32 9  o 15.247  1.1979 2.2262  0.2285  1.9588  0.3444  2.7532  0.6789  13.973  1.2323 16.520  2.0547 -2.546147      2.395870  
1 1 1 1   32 10 o 33.947  1.7597 11.713  0.8436  12.528  1.7008  10.911  1.6739  35.134  2.4205 32.761  2.5548 2.372540       3.519308  
1 1 1 1   32 11 o 90.585  3.4958 88.830  4.4687  95.272  8.9527  82.409  8.9223  94.122  4.7559 87.048  5.1250 7.074883       6.991684  
1 1 1 1   32 12 o 16.594  1.2233 2.7406  0.2785  2.4677  0.4752  3.1272  0.6731  15.635  1.5195 17.552  1.9175 -1.917196      2.446558  
1 1 1 1   32 13 o 16.738  1.1702 2.8243  0.2743  2.6606  0.4996  3.0237  0.6082  16.218  1.5402 17.258  1.7620 -1.040752      2.340304  
1 1 1 1   32 14 o 25.210  1.4844 6.5444  0.5291  6.5154  1.0445  6.5743  1.0724  25.162  2.0755 25.259  2.1229 -0.9706306E-01 2.968878  
1 1 1 1   32 15 f 30.334  2.2727 10.027  0.9635  9.7713  1.7633  10.335  2.1244  30.128  2.9264 30.540  3.4781 -0.4123325     4.545379  
1 1 1 1   32 16 o 25.344  1.9371 6.9684  0.6922  7.0423  1.3329  6.8885  1.4398  25.578  2.6056 25.110  2.8670 0.4678879      3.874132  
1 1 1 1   32 17 o 22.694  2.3779 6.2328  0.7178  6.8847  1.3273  5.4650  1.5633  24.740  2.6824 20.648  3.9272 4.092531       4.755891  
1 1 1 1   32 18 o 11.915  1.7435 1.6565  0.2784  1.5483  0.4894  1.7993  0.6458  11.648  2.1816 12.181  2.7204 -0.5332041     3.487090  
1 1 1 1   32 19 o 6.8679  1.3628 0.5529  0.1378  0.5356  0.2843  0.5692  0.2673  6.7498  1.9790 6.9860  1.8741 -0.2361712     2.725613  
1 1 1 1   33 0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   33 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   33 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   33 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   33 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   33 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   33 6  o 21.774  1.8764 0.0000  0.0000  ?       ?       4.7661  0.8171  ?       ?      21.774  1.8764 ?              ?         
1 1 1 1   33 7  o 5.0690  1.3072 0.0000  0.0000  ?       ?       0.2676  0.1333  ?       ?      5.0690  1.3072 ?              ?         
1 1 1 1   33 8  o 30.078  2.6775 0.0000  0.0000  ?       ?       9.1872  1.6107  ?       ?      30.078  2.6775 ?              ?         
1 1 1 1   33 9  o 43.252  1.8727 20.688  0.9346  24.294  1.4702  14.397  2.5658  49.142  1.4959 37.362  3.4337 11.78060       3.745338  
1 1 1 1   33 10 o 24.715  1.6043 6.2246  0.5590  6.8012  1.1217  5.6517  1.1145  25.876  2.1674 23.554  2.3658 2.322811       3.208560  
1 1 1 1   33 11 o 34.055  2.0547 12.046  0.9812  13.076  1.8962  10.941  2.0335  35.662  2.6586 32.448  3.1335 3.214016       4.109374  
1 1 1 1   33 12 o 28.447  1.8268 8.3399  0.7339  8.2678  1.4213  8.4169  1.5175  28.345  2.5072 28.550  2.6576 -0.2046719     3.653595  
1 1 1 1   33 13 o 18.730  1.2905 3.5907  0.3403  3.6961  0.6525  3.4759  0.7111  19.041  1.7133 18.418  1.9305 0.6232033      2.581099  
1 1 1 1   33 14 o 20.936  1.4336 4.5340  0.4240  4.5463  0.8723  4.5224  0.8248  20.944  2.0825 20.928  1.9707 0.1668167E-01  2.867133  
1 1 1 1   33 15 o 5.1973  1.3168 0.2385  0.1190  0.1958  0.2014  0.3001  0.2908  4.6974  1.6837 5.6971  2.0251 -0.9997406     2.633594  
1 1 1 1   33 16 o 19.725  1.7094 4.2369  0.4732  4.2288  0.8859  4.2461  1.0157  19.823  2.2346 19.628  2.5874 0.1948051      3.418777  
1 1 1 1   33 17 o 8.0453  1.2473 0.7151  0.1380  0.7467  0.2739  0.6830  0.2783  8.2440  1.7177 7.8466  1.8091 0.3973465      2.494593  
1 1 1 1   33 18 o 10.474  1.2950 1.2342  0.1854  1.5047  0.3819  0.9789  0.3604  11.779  1.6213 9.1697  2.0198 2.609250       2.589999  
1 1 1 1   34 0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   34 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   34 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   34 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   34 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   34 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   34 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   34 7  o 12.623  1.0719 0.0000  0.0000  ?       ?       1.5977  0.2706  ?       ?      12.623  1.0719 ?              ?         
1 1 1 1   34 8  o 30.679  2.4555 0.0000  0.0000  ?       ?       9.5765  1.5067  ?       ?      30.679  2.4555 ?              ?         
1 1 1 1   34 9  o 18.463  1.7106 0.0000  0.0000  ?       ?       3.4427  0.6316  ?       ?      18.463  1.7106 ?              ?         
1 1 1 1   34 10 o 42.939  2.2745 20.288  1.2621  27.902  2.4249  12.025  2.6318  52.246  2.3206 33.632  3.9126 18.61346       4.549083  
1 1 1 1   34 11 o 24.520  1.8505 6.0182  0.6222  4.8788  1.0465  7.6894  1.5348  21.802  2.4000 27.238  2.8174 -5.436373      3.701074  
1 1 1 1   34 12 o 42.966  3.1054 20.746  1.8803  21.722  3.9937  19.878  3.5531  43.722  4.5671 42.209  4.2089 1.513027       6.210736  
1 1 1 1   34 13 o 29.907  2.2256 9.6325  0.9370  9.3035  1.7612  10.007  2.0022  29.470  2.9881 30.343  3.2992 -0.8731880     4.451189  
1 1 1 1   34 14 o 16.305  1.4615 2.7887  0.3341  3.0136  0.6440  2.5463  0.6943  17.048  1.8887 15.562  2.2308 1.486403       2.922940  
1 1 1 1   34 15 o 15.373  1.1453 2.4482  0.2488  2.3968  0.4834  2.5027  0.5126  15.217  1.5883 15.529  1.6505 -0.3116455     2.290566  
1 1 1 1   34 16 o 6.8838  1.2520 0.5173  0.1223  0.6213  0.2670  0.4294  0.2258  7.5029  1.7999 6.2647  1.7407 1.238142       2.503961  
1 1 1 1   34 17 o 3.8405  1.0613 0.0932  0.0827  0.0238  0.1437  0.1873  0.1947  3.1701  1.3333 4.5108  1.6517 -1.340735      2.122688  
1 1 1 1   34 18 o 4.6569  1.1995 0.2122  0.0988  0.1666  0.1659  0.2791  0.2439  4.1717  1.5250 5.1422  1.8519 -0.9704633     2.399010  
1 1 1 1   35 0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   35 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   35 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   35 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   35 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   35 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   35 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   35 7  f 8.9278  0.7531 0.0000  0.0000  ?       ?       0.7985  0.1345  ?       ?      8.9278  0.7531 ?              ?         
1 1 1 1   35 8  o 42.117  2.5024 0.0000  0.0000  ?       ?       18.124  2.1078  ?       ?      42.117  2.5024 ?              ?         
1 1 1 1   35 9  o 22.104  1.7992 0.0000  0.0000  ?       ?       4.9570  0.7954  ?       ?      22.104  1.7992 ?              ?         
1 1 1 1   35 10 o 31.219  3.6665 0.0000  0.0000  ?       ?       10.367  2.2893  ?       ?      31.219  3.6665 ?              ?         
1 1 1 1   35 11 f 9.9994  0.8763 1.0067  0.1181  0.9916  0.1998  1.0285  0.2891  9.9250  1.0065 10.074  1.4348 -0.1487875     1.752645  
1 1 1 1   35 12 o 29.919  2.4905 9.2550  0.9639  7.4547  1.4853  12.583  2.7455  26.503  2.8021 33.334  4.1181 -6.831142      4.981021  
1 1 1 1   35 13 o 19.034  1.6417 3.7871  0.4359  3.5191  0.7814  4.1251  0.9857  18.355  2.1287 19.713  2.5000 -1.358784      3.283499  
1 1 1 1   35 14 o 21.842  2.3360 5.2564  0.7012  4.0933  1.1847  6.9433  1.7180  19.128  3.0967 24.555  3.4983 -5.427237      4.672012  
1 1 1 1   35 15 o 10.360  1.2462 1.1492  0.1769  1.3920  0.3719  0.9288  0.3374  11.527  1.6131 9.1923  1.8999 2.335045       2.492329  
1 1 1 1   35 16 o 9.6651  1.4023 1.0513  0.1851  0.9830  0.3571  1.1248  0.3842  9.3341  1.9738 9.9961  1.9923 -0.6620550     2.804518  
1 1 1 1   35 17 o 7.7607  1.2212 0.6841  0.1288  0.6888  0.2298  0.6781  0.2929  7.8927  1.5099 7.6288  1.9196 0.2638626      2.442317  
1 1 1 1   36 0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   36 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   36 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   36 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   36 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   36 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   36 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   36 7  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   36 8  o 10.241  0.9977 0.0000  0.0000  ?       ?       1.0537  0.2044  ?       ?      10.241  0.9977 ?              ?         
1 1 1 1   36 9  o 44.907  2.7750 0.0000  0.0000  ?       ?       20.980  2.4923  ?       ?      44.907  2.7750 ?              ?         
1 1 1 1   36 10 o 21.870  2.6449 0.0000  0.0000  ?       ?       5.0047  1.1569  ?       ?      21.870  2.6449 ?              ?         
1 1 1 1   36 11 o 19.734  2.4324 0.0000  0.0000  ?       ?       4.0761  0.9601  ?       ?      19.734  2.4324 ?              ?         
1 1 1 1   36 12 o 18.326  2.4315 3.6156  0.5666  2.8112  0.8904  5.0231  1.5578  15.932  2.9018 20.719  3.9025 -4.787306      4.863090  
1 1 1 1   36 13 o 17.210  1.8346 3.0547  0.4228  2.4349  0.6797  4.0751  1.1189  15.164  2.2411 19.257  2.9053 -4.092471      3.669235  
1 1 1 1   36 14 o 17.419  2.1482 3.5393  0.5140  3.5909  0.9761  3.4819  1.0857  17.855  2.7334 16.982  3.3148 0.8726196      4.296408  
1 1 1 1   36 15 f 9.4541  1.2707 0.9860  0.1647  1.1459  0.3199  0.8162  0.3395  10.423  1.5346 8.4851  2.0257 1.938075       2.541334  
1 1 1 1   36 16 o 14.347  3.0472 0.0000  0.0000  ?       ?       2.7205  0.8480  ?       ?      14.347  3.0472 ?              ?         
1 1 1 1   37 0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   37 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   37 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   37 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   37 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   37 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   37 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   37 7  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   37 8  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   37 9  o 11.013  1.1561 0.0000  0.0000  ?       ?       1.2238  0.2546  ?       ?      11.013  1.1561 ?              ?         
1 1 1 1   37 10 o 11.932  1.1450 0.0000  0.0000  ?       ?       1.4391  0.2732  ?       ?      11.932  1.1450 ?              ?         
1 1 1 1   37 11 o 14.128  1.7736 0.0000  0.0000  ?       ?       2.0581  0.5012  ?       ?      14.128  1.7736 ?              ?         
1 1 1 1   37 12 o 15.949  2.2097 0.0000  0.0000  ?       ?       2.6882  0.7048  ?       ?      15.949  2.2097 ?              ?         
1 1 1 1   37 13 o 15.659  1.9745 2.5378  0.3904  1.7578  0.5854  4.0994  1.1721  12.508  2.4267 18.811  3.1153 -6.303360      3.948924  
1 1 1 1   37 14 o 7.0097  1.0684 0.5398  0.1084  0.8190  0.2184  0.2646  0.2154  8.9023  1.2268 5.1171  1.7495 3.785222       2.136807  
1 1 1 1   37 15 o 8.0521  2.8572 0.0000  0.0000  ?       ?       0.8130  0.5787  ?       ?      8.0521  2.8572 ?              ?         
1 1 1 1   38 0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   38 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   38 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   38 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   38 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   38 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   38 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   38 7  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   38 8  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   38 9  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   38 10 o 14.221  2.1543 0.0000  0.0000  ?       ?       2.1202  0.6127  ?       ?      14.221  2.1543 ?              ?         
1 1 1 1   38 11 o 15.764  2.0636 0.0000  0.0000  ?       ?       2.6123  0.6506  ?       ?      15.764  2.0636 ?              ?         
1 1 1 1   38 12 o 4.9215  1.6490 0.0000  0.0000  ?       ?       0.2415  0.1913  ?       ?      4.9215  1.6490 ?              ?         
1 1 1 1   38 13 o 4.4157  1.3555 0.0000  0.0000  ?       ?       0.2042  0.1311  ?       ?      4.4157  1.3555 ?              ?         
1 1 1 1   38 14 o 11.504  1.9065 0.0000  0.0000  ?       ?       1.4632  0.4386  ?       ?      11.504  1.9065 ?              ?         
1 1 1 1   38 15 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   39 0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   39 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   39 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   39 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   39 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   39 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   39 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   39 7  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   39 8  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   39 9  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   39 10 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   39 11 o 8.5183  1.1463 0.0000  0.0000  ?       ?       0.7419  0.1953  ?       ?      8.5183  1.1463 ?              ?         
1 1 1 1   39 12 o 5.1058  1.4081 0.0000  0.0000  ?       ?       0.2808  0.1484  ?       ?      5.1058  1.4081 ?              ?         
1 1 1 1   39 13 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   39 14 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   40 0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   40 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   40 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   40 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   40 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   40 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   40 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   40 7  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   40 8  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   40 9  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   40 10 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   40 11 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   40 12 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   40 13 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   41 0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   41 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   41 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   41 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   41 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   41 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   41 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   41 7  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   41 8  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   41 9  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   41 10 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   41 11 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   41 12 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   42 0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   42 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   42 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   42 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   42 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   42 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   42 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   42 7  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   42 8  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   42 9  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   42 10 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   42 11 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   43 0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   43 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   43 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   43 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   43 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   43 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   43 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   43 7  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   43 8  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   43 9  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   44 0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   44 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   44 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   44 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   44 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   44 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   44 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   44 7  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   44 8  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   45 0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   45 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   45 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   45 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   45 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   45 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   46 0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   46 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1   46 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   0  0  o 46.317  2.3383 21.623  2.1544  21.623  2.1544  21.623  2.1544  46.317  2.3383 46.317  2.3383 0.000000       0.000000  
1 1 1 2   0  1  o 74.640  2.1290 55.863  3.1725  55.863  3.1725  55.863  3.1725  74.640  2.1290 74.640  2.1290 0.000000       0.000000  
1 1 1 2   0  2  o 66.548  1.3933 44.351  1.8526  44.351  1.8526  44.351  1.8526  66.548  1.3933 66.548  1.3933 0.000000       0.000000  
1 1 1 2   0  3  o 179.852 2.6189 324.262 6.6536  314.391 13.176  334.331 13.441  177.081 3.7240 182.623 3.6833 0.000000       0.000000  
1 1 1 2   0  4  o 46.421  1.8904 22.027  1.1939  29.625  2.5163  15.167  2.2717  54.260  2.3280 38.581  2.9791 0.000000       0.000000  
1 1 1 2   0  5  o 106.496 2.2703 114.317 3.2578  111.502 7.8254  116.324 5.5815  105.287 3.7264 107.705 2.5944 0.000000       0.000000  
1 1 1 2   0  6  f 9.9994  1.2804 1.0443  0.1595  1.4826  0.3913  0.7428  0.2692  11.999  1.6675 7.9995  1.9435 0.000000       0.000000  
1 1 1 2   0  7  o 38.959  2.5438 15.339  1.2022  16.376  3.4730  14.790  1.8387  39.697  4.4722 38.220  2.4255 0.000000       0.000000  
1 1 1 2   0  8  o 35.260  2.6120 13.095  1.2359  10.642  2.6155  15.292  2.3432  31.785  4.2323 38.735  3.0622 0.000000       0.000000  
1 1 1 2   0  9  o 90.631  2.4816 83.314  3.0408  78.028  7.1157  87.259  5.3100  88.005  4.0613 93.257  2.8529 0.000000       0.000000  
1 1 1 2   0  10 o 271.231 2.8673 740.087 10.680  714.443 24.486  759.924 18.942  266.974 4.5889 275.488 3.4391 0.000000       0.000000  
1 1 1 2   0  11 o 52.733  3.2714 28.151  3.4227  28.151  3.4227  28.151  3.4227  52.733  3.2714 52.733  3.2714 0.000000       0.000000  
1 1 1 2   0  12 o 92.744  2.7722 86.325  5.1320  86.325  5.1320  86.325  5.1320  92.744  2.7722 92.744  2.7722 0.000000       0.000000  
1 1 1 2   0  13 f 11.420  2.6680 1.5000  0.5291  1.5000  0.5291  1.5000  0.5291  11.420  2.6680 11.420  2.6680 0.000000       0.000000  
1 1 1 2   0  14 o 180.281 2.8994 325.857 10.448  325.857 10.448  325.857 10.448  180.281 2.8994 180.281 2.8994 0.000000       0.000000  
1 1 1 2   0  15 o 160.867 3.3293 259.895 10.701  259.895 10.701  259.895 10.701  160.867 3.3293 160.867 3.3293 0.000000       0.000000  
1 1 1 2   0  16 o 73.286  3.7495 54.329  5.4652  54.329  5.4652  54.329  5.4652  73.286  3.7495 73.286  3.7495 0.000000       0.000000  
1 1 1 2   0  17 o 40.985  1.9690 16.933  1.6060  16.933  1.6060  16.933  1.6060  40.985  1.9690 40.985  1.9690 0.000000       0.000000  
1 1 1 2   0  18 o 29.434  1.9366 8.7880  1.1300  8.7880  1.1300  8.7880  1.1300  29.434  1.9366 29.434  1.9366 0.000000       0.000000  
1 1 1 2   0  19 o 139.344 4.2712 196.564 11.879  196.564 11.879  196.564 11.879  139.344 4.2712 139.344 4.2712 0.000000       0.000000  
1 1 1 2   0  20 o 59.810  3.1911 36.379  3.7943  36.379  3.7943  36.379  3.7943  59.810  3.1911 59.810  3.1911 0.000000       0.000000  
1 1 1 2   0  21 o 34.717  1.8768 12.215  1.2952  12.215  1.2952  12.215  1.2952  34.717  1.8768 34.717  1.8768 0.000000       0.000000  
1 1 1 2   0  22 f 7.6481  3.9576 0.8917  0.7716  0.8917  0.7716  0.8917  0.7716  7.6481  3.9576 7.6481  3.9576 0.000000       0.000000  
1 1 1 2   0  23 o 32.348  3.4075 11.197  2.1610  11.197  2.1610  11.197  2.1610  32.348  3.4075 32.348  3.4075 0.000000       0.000000  
1 1 1 2   0  24 o 10.596  4.0839 1.6164  0.8165  1.6164  0.8165  1.6164  0.8165  10.596  4.0839 10.596  4.0839 0.000000       0.000000  
1 1 1 2   0  25 f 12.173  4.2716 2.1325  0.9407  2.1325  0.9407  2.1325  0.9407  12.173  4.2716 12.173  4.2716 0.000000       0.000000  
1 1 1 2   0  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   1  0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   1  1  o 135.801 1.9044 184.807 3.5079  183.247 8.3920  185.928 6.0273  135.288 3.1015 136.314 2.2108 -1.026062      3.808811  
1 1 1 2   1  2  o 155.590 2.0400 242.010 4.2815  244.398 10.437  240.349 7.2594  156.208 3.3407 154.971 2.3422 1.236893       4.079991  
1 1 1 2   1  3  o 152.311 1.9105 233.292 4.0574  221.611 8.8210  243.241 7.5132  148.744 2.9651 155.877 2.4100 -7.133087      3.820994  
1 1 1 2   1  4  o 92.964  1.5470 86.500  2.0331  88.861  4.1567  84.239  3.9795  94.204  2.2062 91.724  2.1693 2.480385       3.094035  
1 1 1 2   1  5  o 125.563 1.3293 157.824 2.3602  157.069 4.6724  158.594 4.7696  125.261 1.8651 125.866 1.8947 -0.6046448     2.658643  
1 1 1 2   1  6  o 140.275 1.6040 196.569 3.1320  192.469 5.6437  201.681 7.0375  138.654 2.0352 141.895 2.4798 -3.240341      3.208037  
1 1 1 2   1  7  o 108.839 1.5507 118.518 2.3863  115.353 4.6958  121.788 4.8520  107.362 2.1869 110.315 2.1991 -2.953621      3.101425  
1 1 1 2   1  8  o 23.508  1.2825 5.5354  0.4115  5.5724  0.7151  5.4853  0.9693  23.603  1.5148 23.414  2.0700 0.1880188      2.565045  
1 1 1 2   1  9  o 44.690  1.5834 19.644  0.9439  18.312  1.5459  21.732  2.4238  42.783  1.8067 46.596  2.6008 -3.812904      3.166786  
1 1 1 2   1  10 o 289.928 1.8985 841.443 7.7188  841.431 16.687  841.454 14.362  289.904 2.8780 289.952 2.4767 -0.4812622E-01 3.796936  
1 1 1 2   1  11 o 61.111  2.1095 36.987  1.7141  35.407  2.8150  39.447  4.3832  59.477  2.3665 62.745  3.4929 -3.268356      4.219074  
1 1 1 2   1  12 o 37.682  1.4941 14.250  0.7924  13.488  1.6437  14.961  1.5300  36.703  2.2391 38.660  1.9787 -1.957481      2.988170  
1 1 1 2   1  13 o 37.822  1.5487 14.248  0.8239  15.996  1.7927  12.761  1.5244  39.954  2.2435 35.690  2.1356 4.264183       3.097412  
1 1 1 2   1  14 o 154.107 2.5453 238.872 5.5148  238.262 11.751  239.413 10.391  153.867 3.8187 154.347 3.3662 -0.4803619     5.090521  
1 1 1 2   1  15 o 119.238 2.0631 142.911 3.4752  139.638 7.0759  146.070 6.8292  117.879 3.0013 120.596 2.8314 -2.716705      4.126123  
1 1 1 2   1  16 o 32.057  1.4871 10.296  0.6732  11.192  1.3830  9.4465  1.3117  33.417  2.0693 30.698  2.1364 2.718843       2.974264  
1 1 1 2   1  17 o 128.716 2.8093 167.274 5.1123  173.587 10.320  161.076 10.131  131.135 3.9348 126.298 4.0109 4.837074       5.618688  
1 1 1 2   1  18 o 31.874  1.3182 10.167  0.5929  10.711  1.2484  9.6745  1.1291  32.682  1.9099 31.065  1.8173 1.617857       2.636384  
1 1 1 2   1  19 o 50.294  1.7011 25.441  1.2029  25.583  2.5700  25.315  2.2612  50.407  2.5492 50.180  2.2531 0.2270699      3.402221  
1 1 1 2   1  20 o 44.157  1.6672 19.671  1.0394  19.972  2.1600  19.393  2.0034  44.469  2.4287 43.844  2.2847 0.6246872      3.334403  
1 1 1 2   1  21 o 66.542  2.3248 45.034  2.1596  52.179  4.9235  39.451  3.8472  71.082  3.4632 62.002  3.1025 9.080494       4.649654  
1 1 1 2   1  22 o 40.181  1.5877 16.522  0.8798  16.365  2.0101  16.643  1.5645  39.898  2.5190 40.463  1.9333 -0.5648193     3.175390  
1 1 1 2   1  23 o 19.795  2.1438 4.1453  0.5799  3.2633  1.0392  5.2589  1.3121  17.291  3.1191 22.299  2.9420 -5.007788      4.287663  
1 1 1 2   1  24 o 7.4982  2.1732 0.2697  0.3763  -0.0637 0.8491  0.5350  0.6759  7.0622  3.1082 7.9341  3.0383 -0.8719130     4.346481  
1 1 1 2   1  25 o 12.732  2.1807 1.8376  0.3539  2.4703  1.0192  1.5010  0.5422  13.962  3.6204 11.503  2.4319 2.459451       4.361313  
1 1 1 2   1  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   2  0  f 176.105 1.8168 310.355 4.5242  304.514 8.9658  316.304 9.1327  174.433 2.5700 177.778 2.5686 -3.344635      3.633508  
1 1 1 2   2  1  o 76.435  1.0962 58.343  1.1824  55.923  2.2541  61.014  2.4868  74.771  1.5074 78.099  1.5921 -3.328041      2.192485  
1 1 1 2   2  2  o 104.963 1.8228 110.227 2.7044  113.579 5.5445  107.034 5.2794  106.520 2.6026 103.407 2.5527 3.112602       3.645516  
1 1 1 2   2  3  o 126.721 3.0070 0.0000  0.0000  ?       ?       160.869 7.6211  ?       ?      126.721 3.0070 ?              ?         
1 1 1 2   2  4  o 111.629 1.6803 124.807 2.6524  124.604 5.3451  125.007 5.2650  111.537 2.3961 111.721 2.3563 -0.1835175     3.360587  
1 1 1 2   2  5  o 78.742  1.2462 62.036  1.3865  58.128  2.7122  66.123  2.8366  76.206  1.7796 81.279  1.7450 -5.073273      2.492329  
1 1 1 2   2  6  o 63.960  1.2651 40.917  1.1434  42.165  2.3562  39.740  2.2214  64.906  1.8151 63.014  1.7627 1.892193       2.530135  
1 1 1 2   2  7  o 26.126  1.3681 6.3019  0.4660  9.5528  1.3369  4.5624  0.7154  30.896  2.1636 21.355  1.6750 9.541286       2.736187  
1 1 1 2   2  8  o 146.910 1.3401 215.916 2.7841  217.563 5.6047  214.290 5.5320  147.467 1.9003 146.354 1.8899 1.113220       2.680126  
1 1 1 2   2  9  o 294.351 1.8606 868.371 7.6876  883.939 14.453  850.682 16.423  297.193 2.4316 291.509 2.8169 5.683868       3.721208  
1 1 1 2   2  10 o 142.555 2.0008 202.877 3.7701  200.740 6.2036  206.188 9.6106  141.634 2.1900 143.476 3.3492 -1.842377      4.001672  
1 1 1 2   2  11 o 200.685 2.0083 403.685 5.6412  408.215 10.460  398.380 12.246  201.931 2.5899 199.439 3.0701 2.492081       4.016597  
1 1 1 2   2  12 o 131.447 3.1356 174.785 5.3261  168.804 13.912  178.495 8.6299  129.464 5.3731 133.430 3.2339 -3.965698      6.271188  
1 1 1 2   2  13 o 168.800 2.3555 286.220 5.6227  285.636 11.304  286.798 11.187  168.624 3.3520 168.976 3.3102 -0.3521118     4.710967  
1 1 1 2   2  14 o 56.023  1.8103 31.410  1.4288  32.822  3.0453  30.162  2.6918  57.200  2.6620 54.846  2.4540 2.353973       3.620537  
1 1 1 2   2  15 o 98.339  2.2387 96.761  3.0333  93.705  5.3102  100.833 7.0743  96.603  2.7485 100.076 3.5345 -3.472977      4.477347  
1 1 1 2   2  16 o 62.674  1.9055 39.392  1.6874  41.569  3.4865  37.350  3.2700  64.349  2.7091 60.998  2.6804 3.350513       3.810996  
1 1 1 2   2  17 o 24.410  1.4835 6.0449  0.5035  5.0734  1.0450  6.9483  0.9717  22.487  2.3235 26.332  1.8451 -3.845066      2.966992  
1 1 1 2   2  18 o 65.093  1.8714 42.664  1.7127  43.692  3.2534  41.521  3.6166  65.945  2.4667 64.241  2.8149 1.704491       3.742787  
1 1 1 2   2  19 o 26.882  1.4892 7.3146  0.5509  7.6865  0.9892  6.8474  1.2432  27.677  1.7871 26.088  2.3826 1.589022       2.978339  
1 1 1 2   2  20 o 88.766  2.9907 81.231  3.7543  81.302  7.4844  81.159  7.5330  88.816  4.2135 88.717  4.2455 0.9870911E-01  5.981454  
1 1 1 2   2  21 o 46.414  2.0150 21.910  1.2868  21.159  2.2465  22.916  3.0123  45.618  2.4623 47.210  3.1903 -1.591892      4.030041  
1 1 1 2   2  22 o 29.470  1.8516 8.9858  0.7670  8.2246  1.5743  9.7091  1.4959  28.187  2.7926 30.752  2.4321 -2.564751      3.703243  
1 1 1 2   2  23 o 22.812  1.8436 5.3476  0.5674  4.9149  0.9446  5.9984  1.4208  21.831  2.1635 23.793  2.9857 -1.962536      3.687148  
1 1 1 2   2  24 o 24.969  2.1542 6.7700  0.7172  6.5018  1.1927  7.1745  1.7986  24.766  2.4080 25.172  3.5726 -0.4069386     4.308400  
1 1 1 2   2  25 o 10.491  2.2549 1.2937  0.3491  1.0370  0.5785  1.6845  0.8806  9.4089  2.8386 11.572  3.5044 -2.163254      4.509830  
1 1 1 2   2  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   3  0  o 223.682 1.5487 500.645 4.8989  502.503 9.8301  498.800 9.7657  224.095 2.1933 223.269 2.1870 0.8267517      3.097313  
1 1 1 2   3  1  o 140.093 1.5612 196.392 3.0931  197.074 6.2008  195.713 6.1718  140.336 2.2093 139.850 2.2066 0.4851379      3.122470  
1 1 1 2   3  2  o 155.566 1.6698 242.227 3.6737  241.046 7.3331  243.412 7.3619  155.186 2.3627 155.946 2.3604 -0.7601166     3.339701  
1 1 1 2   3  3  o 219.167 1.5600 480.872 4.8347  488.428 9.6738  473.323 9.6649  220.890 2.1897 217.444 2.2224 3.445801       3.119937  
1 1 1 2   3  4  o 76.906  1.0949 58.827  1.1532  56.783  1.9908  61.641  2.7407  75.335  1.3213 78.477  1.7462 -3.141937      2.189766  
1 1 1 2   3  5  o 115.463 1.4712 133.627 2.3829  131.617 5.1166  135.379 4.4599  114.638 2.2316 116.288 1.9176 -1.649719      2.942338  
1 1 1 2   3  6  o 124.934 1.5229 156.649 2.6667  151.121 5.7065  161.498 5.0060  122.848 2.3226 127.020 1.9706 -4.171860      3.045890  
1 1 1 2   3  7  o 181.291 1.7507 329.460 4.4314  323.449 9.7014  334.514 8.1577  179.751 2.6986 182.831 2.2309 -3.079483      3.501327  
1 1 1 2   3  8  o 205.461 1.5211 421.424 4.3455  431.373 9.7971  413.493 7.8094  207.623 2.3593 203.299 1.9207 4.324646       3.042278  
1 1 1 2   3  9  o 163.994 1.8198 269.292 4.1995  271.136 7.9601  267.233 8.8893  164.597 2.4180 163.391 2.7203 1.206161       3.639600  
1 1 1 2   3  10 o 257.285 2.8406 660.047 8.8780  652.492 13.455  674.701 26.098  255.308 2.6351 259.263 5.0332 -3.954971      5.681239  
1 1 1 2   3  11 o 211.530 2.8711 446.038 7.9781  436.699 12.987  460.913 20.685  208.800 3.1100 214.260 4.8270 -5.460052      5.742136  
1 1 1 2   3  12 f 196.562 1.9816 387.137 5.5082  383.526 11.024  390.742 11.009  195.644 2.8173 197.480 2.7874 -1.836060      3.963142  
1 1 1 2   3  13 o 79.939  1.5726 64.046  1.7676  63.814  3.7645  64.251  3.3321  79.792  2.3589 80.085  2.0804 -0.2928162     3.145208  
1 1 1 2   3  14 o 64.094  2.0758 41.265  1.8802  39.720  3.7759  42.798  3.7452  62.892  3.0018 65.295  2.8679 -2.402977      4.151610  
1 1 1 2   3  15 o 70.341  1.9837 49.747  1.9648  48.602  4.1178  50.792  3.7578  69.549  2.9604 71.133  2.6414 -1.583992      3.967446  
1 1 1 2   3  16 o 56.067  1.9935 31.470  1.5717  33.140  3.3977  30.033  2.9245  57.434  2.9579 54.699  2.6732 2.734913       3.986927  
1 1 1 2   3  17 o 75.954  2.0100 57.576  2.0562  60.182  5.0826  55.806  3.4533  77.326  3.2865 74.583  2.3151 2.743011       4.020041  
1 1 1 2   3  18 f 64.540  1.6559 41.886  1.5038  42.812  2.8659  40.864  3.1639  65.309  2.1941 63.772  2.4807 1.536621       3.311785  
1 1 1 2   3  19 o 72.835  1.9799 53.533  2.0381  51.500  4.0850  55.557  4.0674  71.441  2.8590 74.229  2.7397 -2.787491      3.959824  
1 1 1 2   3  20 o 40.460  1.7565 16.525  0.9949  16.226  1.8292  16.881  2.1814  40.095  2.2812 40.826  2.6716 -0.7313766     3.512977  
1 1 1 2   3  21 o 53.492  2.1371 29.140  1.5701  30.953  3.7100  27.811  2.7221  54.749  3.3882 52.234  2.6057 2.514954       4.274253  
1 1 1 2   3  22 o 13.685  2.0547 2.0475  0.3735  1.6177  0.9166  2.3431  0.6303  12.215  3.5446 15.156  2.0792 -2.941493      4.109423  
1 1 1 2   3  23 o 28.117  1.9416 8.3066  0.7635  8.2985  1.6649  8.3134  1.4103  27.986  2.9744 28.247  2.4965 -0.2604485     3.883229  
1 1 1 2   3  24 o 27.443  2.7952 8.7851  1.0799  8.4749  2.2376  9.0743  2.0870  26.740  4.1841 28.146  3.7075 -1.406124      5.590417  
1 1 1 2   3  25 o 8.1512  2.1053 0.6968  0.3159  0.9237  0.6930  0.5067  0.5806  8.9625  3.1318 7.3400  2.8144 1.622480       4.210614  
1 1 1 2   3  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   4  0  o 214.848 1.5528 461.940 4.7178  469.198 9.4465  454.698 9.4246  216.535 2.1813 213.161 2.2107 3.374207       3.105649  
1 1 1 2   4  1  o 268.605 1.8270 722.019 6.9378  737.020 14.152  707.593 13.610  271.339 2.6078 265.872 2.5595 5.466827       3.653960  
1 1 1 2   4  2  o 201.036 1.5897 404.968 4.5020  413.635 8.6330  395.523 9.4084  203.296 2.1233 198.775 2.3666 4.520691       3.179464  
1 1 1 2   4  3  o 13.901  0.9094 1.7448  0.1544  1.3570  0.2235  2.6109  0.4991  11.648  0.9595 16.153  1.5450 -4.505905      1.818713  
1 1 1 2   4  4  o 108.001 1.6404 116.292 2.4812  110.377 4.5261  123.469 5.4916  104.987 2.1556 111.015 2.4733 -6.027763      3.280843  
1 1 1 2   4  5  o 81.041  1.0722 65.728  1.2283  65.253  2.4922  66.190  2.4219  80.751  1.5432 81.330  1.4889 -0.5796814     2.144348  
1 1 1 2   4  6  o 235.074 1.6800 553.355 5.5732  554.654 10.753  551.957 11.570  235.371 2.2842 234.776 2.4640 0.5955963      3.359949  
1 1 1 2   4  7  o 141.047 1.5728 198.581 3.0678  203.134 7.0395  195.064 5.4375  142.465 2.4706 139.629 1.9471 2.835968       3.145668  
1 1 1 2   4  8  o 303.253 1.9582 920.182 8.2614  923.611 18.473  917.407 14.945  303.734 3.0409 302.772 2.4681 0.9623413      3.916439  
1 1 1 2   4  9  o 208.110 2.1401 433.572 6.2977  441.213 12.757  426.122 12.438  209.919 3.0386 206.300 3.0145 3.619095       4.280213  
1 1 1 2   4  10 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   4  11 o 355.972 1.8350 1269.22 9.0852  1273.30 16.460  1264.18 20.278  356.659 2.3075 355.286 2.8537 1.372345       3.669911  
1 1 1 2   4  12 o 153.709 2.3654 236.964 5.1368  236.324 10.535  237.573 10.024  153.494 3.4319 153.923 3.2563 -0.4284363     4.730893  
1 1 1 2   4  13 o 109.289 2.3919 119.223 3.5110  115.798 5.8753  124.309 8.7250  107.442 2.7342 111.137 3.9253 -3.694870      4.783721  
1 1 1 2   4  14 o 79.340  2.1741 62.084  2.2654  58.161  3.6417  68.542  5.9942  76.157  2.3910 82.523  3.6318 -6.366707      4.348205  
1 1 1 2   4  15 o 83.054  1.9600 68.745  2.0925  71.374  5.6497  67.199  3.3233  84.225  3.3539 81.883  2.0293 2.342003       3.920079  
1 1 1 2   4  16 o 57.065  1.9056 32.692  1.5378  32.203  3.0774  33.180  3.0736  56.637  2.7168 57.494  2.6730 -0.8567924     3.811299  
1 1 1 2   4  17 o 55.876  1.6934 31.442  1.3312  34.841  2.6465  28.002  2.6784  58.937  2.2452 52.815  2.5357 6.122150       3.386800  
1 1 1 2   4  18 o 23.339  1.5447 5.4610  0.5093  5.1552  0.9830  5.7897  1.0568  22.663  2.1688 24.016  2.2002 -1.352783      3.089450  
1 1 1 2   4  19 o 51.435  1.6328 26.324  1.1620  24.263  2.0294  29.084  2.7187  49.137  2.0651 53.733  2.5299 -4.595573      3.265673  
1 1 1 2   4  20 o 45.832  1.5261 21.207  0.9874  21.754  1.9278  20.633  2.0241  46.454  2.0749 45.211  2.2385 1.242577       3.052230  
1 1 1 2   4  21 o 12.625  1.8294 1.7314  0.3190  1.0126  0.6751  2.3754  0.6048  9.9260  3.0811 15.325  1.9733 -5.398693      3.658829  
1 1 1 2   4  22 o 30.163  1.7353 9.3218  0.7362  7.9410  1.3860  10.886  1.5705  27.775  2.4950 32.551  2.4123 -4.775688      3.470525  
1 1 1 2   4  23 o 34.626  2.4434 12.870  1.1074  13.380  2.8615  12.548  1.8065  34.622  4.1325 34.630  2.6082 -0.8140564E-02 4.886723  
1 1 1 2   4  24 o 28.550  2.2965 9.0661  0.9228  10.443  1.9366  7.8124  1.7628  30.701  3.1541 26.399  3.3389 4.301908       4.593069  
1 1 1 2   4  25 o 13.471  2.3699 2.2375  0.4726  1.2095  0.8574  3.5003  1.0532  9.9434  3.4828 16.999  3.2150 -7.055923      4.739791  
1 1 1 2   4  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   5  0  o 146.957 1.4898 216.167 3.0940  214.124 6.3032  218.137 6.0771  146.273 2.1546 147.642 2.0581 -1.369293      2.979575  
1 1 1 2   5  1  o 196.948 1.6474 388.243 4.5881  391.875 9.2555  384.672 9.0985  197.860 2.3389 196.035 2.3206 1.825333       3.294796  
1 1 1 2   5  2  o 125.188 1.5324 156.944 2.7111  160.401 5.3539  153.398 5.4924  126.588 2.1147 123.788 2.2185 2.800064       3.064876  
1 1 1 2   5  3  o 20.765  1.3600 4.2414  0.3809  3.9107  0.6327  4.7417  0.9572  19.769  1.6002 21.761  2.1994 -1.992449      2.719971  
1 1 1 2   5  4  o 99.376  1.3527 99.283  1.8639  102.673 3.3855  95.131  4.1474  101.285 1.6713 97.468  2.1276 3.816803       2.705493  
1 1 1 2   5  5  o 68.224  0.7326 46.568  0.7064  46.163  1.4371  46.959  1.3892  67.933  1.0577 68.516  1.0138 -0.5838928     1.465117  
1 1 1 2   5  6  o 215.194 1.3609 463.232 4.1402  448.778 8.1113  478.301 8.4568  211.767 1.9151 218.620 1.9341 -6.853195      2.721883  
1 1 1 2   5  7  o 244.270 1.7330 597.377 5.9823  609.187 11.798  585.230 12.136  246.724 2.3910 241.815 2.5093 4.909271       3.466040  
1 1 1 2   5  8  o 117.470 2.2246 137.936 3.5570  139.595 8.4942  136.742 6.1195  118.054 3.5976 116.886 2.6177 1.168076       4.449176  
1 1 1 2   5  9  o 300.084 1.9741 901.403 8.3773  908.504 16.908  894.430 16.604  301.254 2.8062 298.914 2.7774 2.339264       3.948292  
1 1 1 2   5  10 o 221.367 2.0702 490.756 6.4799  483.345 12.998  498.123 12.922  219.697 2.9581 223.036 2.8969 -3.339630      4.140313  
1 1 1 2   5  11 o 191.756 1.8596 368.011 5.0203  372.095 10.659  364.375 9.4904  192.746 2.7649 190.765 2.4874 1.981277       3.719186  
1 1 1 2   5  12 o 78.735  1.7445 62.249  1.9249  60.041  4.1202  64.185  3.6128  77.411  2.6613 80.060  2.2563 -2.648735      3.489024  
1 1 1 2   5  13 o 81.411  1.5159 65.870  1.6772  69.702  4.0765  63.191  2.8495  83.383  2.4444 79.439  1.7935 3.943985       3.031836  
1 1 1 2   5  14 o 33.922  1.3462 11.486  0.6421  12.221  1.3918  10.856  1.1921  34.923  1.9926 32.921  1.8106 2.002014       2.692337  
1 1 1 2   5  15 o 28.039  1.5920 7.8838  0.6312  8.1107  1.2722  7.6605  1.2526  28.440  2.2367 27.638  2.2661 0.8016186      3.184051  
1 1 1 2   5  16 o 33.216  1.6896 11.065  0.7934  10.960  1.5558  11.174  1.6189  33.057  2.3532 33.375  2.4253 -0.3187790     3.379268  
1 1 1 2   5  17 o 69.836  2.3889 49.235  2.2031  49.725  3.6475  48.489  5.5632  70.374  2.5915 69.299  4.0139 1.074745       4.777838  
1 1 1 2   5  18 o 37.553  1.3270 14.159  0.7022  12.489  1.3767  15.897  1.4330  35.286  1.9508 39.819  1.7994 -4.532669      2.653985  
1 1 1 2   5  19 o 75.334  2.0541 57.326  2.1884  56.628  4.3608  58.030  4.3927  74.871  2.9122 75.796  2.8977 -0.9248657     4.108243  
1 1 1 2   5  20 o 35.111  1.7716 12.588  0.8687  10.738  1.7810  14.349  1.6960  32.531  2.7374 37.692  2.2498 -5.161613      3.543297  
1 1 1 2   5  21 o 30.229  1.8240 9.4266  0.7162  8.8728  1.8315  9.7823  1.1762  29.352  3.1199 31.106  1.8906 -1.754423      3.648027  
1 1 1 2   5  22 o 10.772  1.9188 1.2039  0.2774  1.4834  0.7230  1.0300  0.4500  11.710  3.0553 9.8338  2.3223 1.876112       3.837660  
1 1 1 2   5  23 f 35.421  1.8247 13.157  0.9097  12.444  1.8816  13.825  1.7611  34.393  2.7354 36.450  2.4158 -2.057186      3.649447  
1 1 1 2   5  24 o 18.502  2.6698 4.0115  0.6877  2.8672  1.2841  5.3309  1.4805  15.269  4.1124 21.734  3.4059 -6.465002      5.339667  
1 1 1 2   5  25 o 6.2175  1.7778 0.2604  0.2130  0.1240  0.3218  0.5275  0.6302  4.9451  2.0304 7.4898  2.9189 -2.544663      3.555627  
1 1 1 2   5  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   6  0  o 97.133  1.4027 94.790  1.9010  98.516  3.5222  90.420  4.1299  99.223  1.7749 95.043  2.1726 4.180183       2.805466  
1 1 1 2   6  1  o 116.843 1.5262 136.039 2.4936  129.707 4.5273  143.804 5.5513  113.839 1.9885 119.847 2.3160 -6.007759      3.052494  
1 1 1 2   6  2  o 209.250 1.4099 439.099 4.1224  447.431 7.6184  429.274 8.9836  211.436 1.8016 207.063 2.1693 4.373764       2.819845  
1 1 1 2   6  3  o 90.260  1.3240 81.816  1.6737  85.076  3.1437  78.105  3.5793  92.197  1.7049 88.323  2.0263 3.873634       2.648098  
1 1 1 2   6  4  o 82.639  1.1119 68.406  1.2831  69.043  2.3578  67.646  2.8148  83.067  1.4192 82.211  1.7119 0.8563309      2.223713  
1 1 1 2   6  5  o 157.876 1.7658 249.658 3.9414  250.540 7.9956  248.800 7.7731  158.148 2.5279 157.604 2.4660 0.5433350      3.531504  
1 1 1 2   6  6  o 98.913  1.1953 97.901  1.6713  98.851  3.2969  96.923  3.3897  99.401  1.6584 98.425  1.7219 0.9758072      2.390661  
1 1 1 2   6  7  o 160.561 1.9772 259.761 3.6605  253.369 11.413  262.779 5.3888  159.046 3.5881 162.076 1.6624 -3.030518      3.954476  
1 1 1 2   6  8  o 120.506 1.4752 144.945 2.4985  139.977 4.6474  150.721 5.4033  118.283 1.9646 122.730 2.2013 -4.447800      2.950434  
1 1 1 2   6  9  o 173.663 2.1593 301.838 5.2999  295.727 10.336  308.269 10.878  171.863 3.0069 175.462 3.0998 -3.600067      4.318593  
1 1 1 2   6  10 o 126.841 2.0236 160.824 3.6175  166.763 7.6778  155.534 6.8404  129.044 2.9749 124.637 2.7441 4.406906       4.047222  
1 1 1 2   6  11 o 133.939 2.6283 179.290 4.9279  188.128 10.896  171.993 8.9969  136.910 3.9792 130.968 3.4348 5.941803       5.256548  
1 1 1 2   6  12 o 119.692 1.8306 142.733 2.9631  138.879 5.0131  148.303 7.2460  117.767 2.1284 121.618 2.9790 -3.851067      3.661212  
1 1 1 2   6  13 o 151.186 3.1023 229.306 6.0702  234.940 16.115  225.901 9.7385  152.398 5.2872 149.973 3.2467 2.424744       6.204508  
1 1 1 2   6  14 o 25.829  2.2570 6.8499  0.7300  6.2025  1.9652  7.2325  1.1615  24.798  3.9624 26.859  2.1622 -2.060579      4.513957  
1 1 1 2   6  15 o 96.667  2.1672 93.750  2.8093  94.936  6.9402  92.944  4.7198  97.089  3.5742 96.245  2.4520 0.8431778      4.334378  
1 1 1 2   6  16 o 81.693  2.3847 66.855  2.7072  64.404  4.8339  69.975  6.1535  80.050  3.0193 83.337  3.6919 -3.286705      4.769311  
1 1 1 2   6  17 o 15.760  1.7481 2.4325  0.3678  3.5754  0.9131  1.6617  0.6158  18.875  2.4188 12.646  2.5243 6.229004       3.496101  
1 1 1 2   6  18 o 36.475  1.5192 13.335  0.7798  13.041  1.4656  13.670  1.6667  36.053  2.0325 36.898  2.2586 -0.8445549     3.038489  
1 1 1 2   6  19 o 66.566  2.3533 44.386  2.1031  42.051  3.4950  47.914  5.2808  64.549  2.7072 68.582  3.8500 -4.032814      4.706501  
1 1 1 2   6  20 o 57.846  1.9426 32.628  1.5223  25.955  2.4923  43.100  3.9115  50.635  2.4610 65.056  3.0062 -14.42036      3.885101  
1 1 1 2   6  21 o 44.131  2.3897 19.970  1.3681  21.142  3.6379  19.264  2.1927  44.812  4.0591 43.450  2.5232 1.362003       4.779379  
1 1 1 2   6  22 o 13.602  1.9807 2.0167  0.3526  1.6227  0.8749  2.2827  0.5905  12.227  3.4360 14.977  1.9715 -2.749569      3.961477  
1 1 1 2   6  23 o 10.737  1.7667 1.3288  0.2493  0.6847  0.7376  1.6577  0.3767  8.6988  3.2113 12.776  1.4743 -4.076946      3.533500  
1 1 1 2   6  24 o 29.556  2.1046 9.5684  0.8198  9.6997  2.0687  9.4822  1.3579  29.166  3.5465 29.947  2.2672 -0.7810364     4.209256  
1 1 1 2   6  25 o 12.831  2.3739 2.0851  0.4355  2.0960  0.8997  2.0748  0.8440  12.795  3.4407 12.866  3.2717 -0.7159042E-01 4.747837  
1 1 1 2   6  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   7  0  o 82.742  1.1536 68.455  1.3489  71.130  2.7821  65.938  2.6184  84.309  1.6500 81.175  1.6128 3.134354       2.307271  
1 1 1 2   7  1  o 99.320  1.3013 98.664  1.8229  100.377 3.8278  97.107  3.4802  100.139 1.9113 98.501  1.7666 1.637337       2.602627  
1 1 1 2   7  2  o 112.541 1.2718 126.268 1.9812  122.624 3.5078  130.996 4.5521  110.695 1.5844 114.387 1.9898 -3.691887      2.543574  
1 1 1 2   7  3  o 98.890  1.5545 98.236  2.0138  99.287  3.3006  96.593  5.1653  99.601  1.6569 98.179  2.6306 1.422455       3.108911  
1 1 1 2   7  4  o 148.791 1.4872 221.563 3.1214  218.983 5.9739  224.387 6.5372  147.892 2.0197 149.690 2.1836 -1.798691      2.974422  
1 1 1 2   7  5  o 28.263  1.6685 8.0195  0.6636  9.0700  1.3432  6.9938  1.3115  30.099  2.2312 26.427  2.4813 3.672209       3.336949  
1 1 1 2   7  6  o 222.260 1.3660 494.073 4.2884  487.761 8.3078  500.806 8.8639  220.796 1.8813 223.723 1.9810 -2.926819      2.731982  
1 1 1 2   7  7  f 111.359 1.3097 124.066 2.0610  124.319 4.0350  123.803 4.2128  111.476 1.8098 111.242 1.8935 0.2336655      2.619320  
1 1 1 2   7  8  o 329.870 1.6498 1088.86 7.6952  1082.14 15.218  1095.74 15.567  328.842 2.3139 330.898 2.3522 -2.055542      3.299508  
1 1 1 2   7  9  f 54.218  1.6848 29.360  1.2894  27.556  2.4625  31.342  2.7067  52.474  2.3464 55.961  2.4184 -3.486927      3.369624  
1 1 1 2   7  10 o 116.853 2.2880 134.158 3.5515  149.753 9.2214  124.390 5.7762  122.235 3.7720 111.471 2.5909 10.76477       4.576087  
1 1 1 2   7  11 o 35.713  1.6880 12.844  0.8306  13.344  1.4887  12.213  1.8791  36.511  2.0388 34.916  2.6909 1.595139       3.376020  
1 1 1 2   7  12 o 94.108  1.5689 89.674  2.0086  82.493  4.6440  95.146  3.5395  90.726  2.5594 97.489  1.8153 -6.763115      3.137779  
1 1 1 2   7  13 o 38.603  1.5691 14.702  0.7973  15.993  2.0922  13.906  1.2881  39.936  2.6194 37.269  1.7281 2.667759       3.138109  
1 1 1 2   7  14 o 56.032  2.3233 31.377  1.6891  32.471  4.4800  30.714  2.7114  56.736  3.9481 55.327  2.4503 1.408939       4.646642  
1 1 1 2   7  15 o 43.049  1.5186 18.342  0.8975  20.294  2.1507  16.944  1.5404  44.976  2.3909 41.122  1.8729 3.854118       3.037140  
1 1 1 2   7  16 o 121.742 3.3004 153.726 4.7368  139.335 13.931  161.139 7.1772  116.839 5.9617 126.645 2.8336 -9.806366      6.600868  
1 1 1 2   7  17 o 22.766  1.5512 5.1789  0.4967  4.4144  0.9336  6.0482  1.0615  20.977  2.2254 24.556  2.1615 -3.579050      3.102337  
1 1 1 2   7  18 o 104.640 3.2453 110.924 4.7412  107.240 8.5978  115.453 10.570  102.855 4.1796 106.425 4.9659 -3.570251      6.490700  
1 1 1 2   7  19 o 43.697  1.5970 19.576  0.9437  21.553  1.6736  17.021  2.1636  46.325  1.8064 41.068  2.6342 5.256771       3.194036  
1 1 1 2   7  20 o 36.965  2.2680 14.037  1.1010  13.576  2.7854  14.338  1.8206  36.292  3.8374 37.637  2.4186 -1.344769      4.535997  
1 1 1 2   7  21 o 45.873  3.0915 22.306  1.5354  22.463  5.1519  22.240  2.1872  45.010  5.7231 46.736  2.3400 -1.725914      6.183005  
1 1 1 2   7  22 o 10.759  1.5266 1.2092  0.2332  0.5068  0.4248  2.0641  0.5169  7.2575  2.4571 14.261  1.8124 -7.003887      3.053218  
1 1 1 2   7  23 o 30.980  1.8168 10.246  0.7636  8.8073  1.7154  11.401  1.3763  28.727  2.9857 33.232  2.0708 -4.504648      3.633533  
1 1 1 2   7  24 o 5.9907  1.6227 0.2647  0.1915  0.1198  0.4834  0.3598  0.3170  5.8792  2.4575 6.1022  2.1197 -0.2229934     3.245394  
1 1 1 2   7  25 o 6.5238  1.5225 0.4388  0.1684  0.6597  0.3610  0.2456  0.3157  7.6313  2.2278 5.4163  2.0757 2.214959       3.044918  
1 1 1 2   7  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   8  0  o 31.709  1.5867 10.028  0.7069  10.706  1.5406  9.4527  1.3061  32.693  2.3562 30.725  2.1256 1.967888       3.173308  
1 1 1 2   8  1  o 130.352 1.3867 170.715 2.5276  177.570 4.7212  162.815 5.4400  133.193 1.7723 127.512 2.1331 5.680733       2.773328  
1 1 1 2   8  2  o 31.636  1.7439 10.159  0.7300  10.687  1.2293  9.3863  1.7973  32.674  1.8812 30.597  2.9370 2.076839       3.487864  
1 1 1 2   8  3  o 75.341  1.0529 56.913  1.1137  58.502  2.1028  55.124  2.3675  76.465  1.3750 74.217  1.5950 2.247818       2.105844  
1 1 1 2   8  4  o 23.956  1.5298 5.7838  0.5070  6.0801  0.9215  5.4214  1.1270  24.646  1.8694 23.265  2.4221 1.380890       3.059633  
1 1 1 2   8  5  f 235.701 1.5328 556.276 5.0359  558.610 9.1857  553.444 11.147  236.268 1.9439 235.134 2.3704 1.134216       3.065557  
1 1 1 2   8  6  o 52.202  1.5026 27.297  1.1063  26.527  2.2868  28.018  2.1430  51.487  2.2208 52.918  2.0248 -1.430187      3.005289  
1 1 1 2   8  7  o 307.711 2.0318 947.836 8.8415  949.323 17.690  946.349 17.676  307.952 2.8723 307.469 2.8744 0.4830627      4.063503  
1 1 1 2   8  8  o 106.146 1.4464 113.030 2.1468  109.228 4.6457  116.296 3.9911  104.477 2.2233 107.815 1.8509 -3.338127      2.892892  
1 1 1 2   8  9  o 38.445  2.1938 13.914  1.1270  20.665  3.0294  9.9145  1.7946  45.422  3.3347 31.469  2.8514 13.95350       4.387574  
1 1 1 2   8  10 o 142.370 1.7275 202.878 3.4778  201.743 6.8890  204.035 7.0237  141.968 2.4263 142.771 2.4598 -0.8023529     3.455027  
1 1 1 2   8  11 o 145.189 3.1763 212.881 6.3670  203.308 14.335  220.530 11.455  142.145 5.0425 148.232 3.8637 -6.087234      6.352593  
1 1 1 2   8  12 f 100.842 2.0677 101.977 2.9254  101.470 5.4456  102.565 6.3213  100.594 2.7067 101.089 3.1266 -0.4948807     4.135440  
1 1 1 2   8  13 o 159.802 2.4551 256.546 5.5234  255.466 10.459  257.756 11.705  159.487 3.2789 160.116 3.6550 -0.6293640     4.910244  
1 1 1 2   8  14 o 94.047  2.2146 88.136  2.8161  84.414  4.7426  93.576  6.9324  91.706  2.5858 96.387  3.5961 -4.680977      4.429249  
1 1 1 2   8  15 o 93.763  2.9515 88.592  3.9063  81.528  7.4755  96.324  8.1816  89.860  4.1595 97.667  4.1885 -7.807388      5.902990  
1 1 1 2   8  16 o 95.098  3.2324 93.134  4.1674  81.496  9.5108  102.210 7.4178  89.511  5.3127 100.685 3.6837 -11.17401      6.464817  
1 1 1 2   8  17 o 64.583  2.3006 42.634  1.9079  39.523  4.9653  44.576  3.0984  62.526  3.9706 66.640  2.3248 -4.114296      4.601151  
1 1 1 2   8  18 o 31.619  1.5276 9.8385  0.6621  11.441  1.6121  8.7214  1.1237  33.749  2.3883 29.490  1.9052 4.258966       3.055106  
1 1 1 2   8  19 o 69.365  3.2250 49.520  3.0479  49.245  7.1960  49.722  5.2874  68.898  5.2222 69.831  3.7859 -0.9326782     6.450094  
1 1 1 2   8  20 o 77.038  3.3717 62.341  3.4655  61.599  8.5281  62.848  5.8377  75.960  5.6136 78.116  3.7365 -2.156128      6.743422  
1 1 1 2   8  21 o 24.748  2.1439 6.9590  0.5652  4.8909  1.6401  8.0465  0.8625  21.242  4.0070 28.254  1.5263 -7.012100      4.287881  
1 1 1 2   8  22 o 7.7710  1.7228 0.6151  0.2088  0.6095  0.4686  0.6195  0.3766  7.8290  2.5807 7.7131  2.2829 0.1159348      3.445549  
1 1 1 2   8  23 o 19.247  1.4329 3.8650  0.3835  3.3150  0.8016  4.3695  0.7354  17.851  2.2451 20.643  1.7812 -2.792221      2.865877  
1 1 1 2   8  24 o 11.494  2.1036 1.5277  0.3458  1.2293  0.8159  1.7472  0.6002  10.393  3.4054 12.594  2.4708 -2.200994      4.207283  
1 1 1 2   8  25 o 13.669  1.5699 2.0877  0.2924  2.0896  0.6392  2.0861  0.5391  13.452  2.4678 13.886  1.9411 -0.4339314     3.139721  
1 1 1 2   8  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   9  0  o 222.871 2.2078 498.091 6.9574  506.751 14.125  489.685 13.711  224.776 3.1420 220.966 3.1024 3.809204       4.415596  
1 1 1 2   9  1  o 90.985  1.2950 82.808  1.6339  82.357  2.9270  83.378  3.6982  90.715  1.6133 91.255  2.0263 -0.5399628     2.590089  
1 1 1 2   9  2  o 17.412  1.0063 3.0666  0.2440  3.5124  0.4721  2.5897  0.5049  18.737  1.2599 16.087  1.5694 2.650364       2.012546  
1 1 1 2   9  3  o 105.828 1.5656 111.986 2.3361  108.602 4.4333  115.756 4.9382  104.146 2.1284 107.510 2.2966 -3.364319      3.131245  
1 1 1 2   9  4  o 142.236 1.9010 201.497 3.4007  198.586 5.3002  206.707 9.4894  140.867 1.8813 143.605 3.3040 -2.737991      3.802042  
1 1 1 2   9  5  o 160.417 1.9273 258.667 3.5986  260.580 5.3225  254.674 11.111  161.393 1.6489 159.442 3.4842 1.950424       3.854674  
1 1 1 2   9  6  o 147.067 1.6547 216.435 3.4416  216.566 6.8941  216.304 6.8722  147.111 2.3432 147.022 2.3371 0.8860779E-01  3.309460  
1 1 1 2   9  7  o 181.016 1.6068 327.854 4.1130  323.836 8.1349  331.963 8.3189  179.895 2.2610 182.137 2.2837 -2.241989      3.213641  
1 1 1 2   9  8  o 119.828 1.6605 143.816 2.8090  139.601 5.7474  147.845 5.4944  118.105 2.4332 121.550 2.2601 -3.444283      3.320915  
1 1 1 2   9  9  o 116.257 1.7452 134.880 2.8586  127.146 5.3700  143.684 6.1126  112.708 2.3823 119.806 2.5511 -7.097893      3.490429  
1 1 1 2   9  10 o 120.461 1.6769 145.163 2.8527  142.153 5.5011  148.404 5.9253  119.168 2.3081 121.753 2.4333 -2.585190      3.353883  
1 1 1 2   9  11 o 88.379  1.8133 78.319  2.2631  74.074  4.5508  82.518  4.5020  85.990  2.6461 90.768  2.4799 -4.778633      3.626581  
1 1 1 2   9  12 o 38.342  1.3507 14.793  0.7252  15.710  1.3742  13.769  1.5356  39.611  1.7346 37.074  2.0710 2.537605       2.701410  
1 1 1 2   9  13 o 68.072  1.7368 46.576  1.6608  48.371  3.1589  44.585  3.5020  69.471  2.2735 66.672  2.6263 2.799271       3.473658  
1 1 1 2   9  14 o 62.794  2.1546 39.493  1.8995  37.695  3.5064  41.618  4.1448  61.259  2.8619 64.330  3.2215 -3.070858      4.309146  
1 1 1 2   9  15 o 56.184  2.0111 31.536  1.5710  33.298  3.5735  30.153  2.8035  57.553  3.1046 54.814  2.5573 2.739063       4.022182  
1 1 1 2   9  16 o 52.989  1.7716 27.698  1.3011  24.000  2.2604  32.713  3.0658  48.909  2.3108 57.068  2.6860 -8.159122      3.543261  
1 1 1 2   9  17 o 18.586  1.7850 3.5008  0.4629  3.0579  0.9660  3.9085  0.8890  17.438  2.7698 19.733  2.2526 -2.295465      3.570094  
1 1 1 2   9  18 o 15.280  2.2717 2.2537  0.4200  2.9416  1.3026  1.9264  0.6198  16.710  3.9542 13.850  2.2374 2.860117       4.543334  
1 1 1 2   9  19 o 63.686  2.1770 41.102  1.8090  41.080  4.6905  41.116  2.9447  63.488  3.6940 63.884  2.3047 -0.3958855     4.354010  
1 1 1 2   9  20 o 48.704  2.2514 24.526  1.4598  22.856  3.5477  25.693  2.4804  47.063  3.7691 50.346  2.4633 -3.282974      4.502710  
1 1 1 2   9  21 o 60.436  2.8782 38.647  2.4001  38.399  5.4627  38.842  4.2811  59.839  4.5645 61.033  3.5072 -1.193642      5.756317  
1 1 1 2   9  22 o 16.047  1.8901 2.3534  0.3202  3.7682  1.2242  1.8524  0.4336  18.578  3.4231 13.515  1.6040 5.062915       3.780259  
1 1 1 2   9  23 o 38.361  2.2798 16.089  1.2213  14.909  2.5915  17.141  2.3098  36.715  3.5293 40.007  2.8867 -3.292740      4.559525  
1 1 1 2   9  24 o 11.961  1.6714 1.2851  0.2385  2.7958  0.8382  0.6841  0.3334  16.017  2.6165 7.9051  2.0805 8.112057       3.342809  
1 1 1 2   9  25 o 8.8357  1.8056 0.9103  0.2451  1.2842  0.5310  0.5898  0.4553  10.385  2.5676 7.2866  2.5393 3.098287       3.611202  
1 1 1 2   9  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   10 0  o 169.186 2.7617 286.803 5.6511  285.254 8.5548  289.819 16.649  168.734 2.5350 169.638 4.9073 -0.9039764     5.523373  
1 1 1 2   10 1  o 101.152 1.6276 102.313 2.0722  101.892 3.2426  103.059 5.7411  100.904 1.6068 101.400 2.8309 -0.4958954     3.255121  
1 1 1 2   10 2  o 131.951 1.8326 173.112 2.9991  169.970 4.6120  178.954 8.5757  130.317 1.7695 133.585 3.2098 -3.268753      3.665269  
1 1 1 2   10 3  o 126.107 1.9299 163.121 3.0113  172.769 4.7443  146.355 8.2436  131.394 1.8054 120.820 3.4115 10.57349       3.859763  
1 1 1 2   10 4  o 18.721  1.5351 3.4668  0.3542  3.3740  0.5404  3.6433  1.0281  18.365  1.4713 19.076  2.6947 -0.7109127     3.070213  
1 1 1 2   10 5  o 76.404  1.3771 58.706  1.3926  59.870  2.3187  56.956  3.4866  77.364  1.4985 75.443  2.3108 1.921677       2.754135  
1 1 1 2   10 6  o 62.157  1.4237 38.674  1.2504  36.710  2.4940  40.649  2.5078  60.573  2.0587 63.741  1.9672 -3.168140      2.847450  
1 1 1 2   10 7  o 170.950 1.6887 292.432 4.0817  302.387 8.2596  282.707 8.0696  173.827 2.3758 168.074 2.4006 5.752960       3.377480  
1 1 1 2   10 8  o 218.363 1.9324 475.669 5.8963  459.495 10.713  495.467 13.114  214.267 2.5000 222.459 2.9475 -8.191925      3.864897  
1 1 1 2   10 9  f 197.608 1.6637 390.246 4.6212  381.802 8.6315  399.977 9.9463  195.321 2.2096 199.895 2.4879 -4.574081      3.327428  
1 1 1 2   10 10 o 177.757 1.6865 316.597 4.2312  310.446 8.7204  322.395 8.2192  176.070 2.4764 179.445 2.2902 -3.374878      3.373042  
1 1 1 2   10 11 o 116.547 1.3082 135.961 2.1560  136.545 4.3411  135.385 4.2835  116.795 1.8584 116.299 1.8416 0.4959412      2.616336  
1 1 1 2   10 12 o 134.829 1.8952 181.417 3.5179  175.605 6.1457  189.198 8.2274  132.367 2.3215 137.291 2.9964 -4.924622      3.790431  
1 1 1 2   10 13 o 52.031  1.9150 27.203  1.4052  28.004  2.7256  26.351  2.9008  52.830  2.5795 51.231  2.8311 1.599686       3.830065  
1 1 1 2   10 14 o 69.517  1.8202 47.794  1.5908  51.075  4.4975  45.998  2.4614  71.274  3.1551 67.761  1.8162 3.512520       3.640470  
1 1 1 2   10 15 o 175.654 2.2716 309.580 5.5896  302.161 10.282  318.419 12.248  173.424 2.9644 177.885 3.4427 -4.460693      4.543112  
1 1 1 2   10 16 o 36.222  1.3941 13.139  0.7132  12.179  1.3830  14.161  1.4728  34.856  1.9839 37.588  1.9592 -2.731342      2.788205  
1 1 1 2   10 17 f 102.843 2.7825 105.580 3.3593  111.198 10.444  102.916 4.9521  104.467 4.9986 101.218 2.4463 3.248207       5.565054  
1 1 1 2   10 18 o 91.332  3.8912 86.793  4.5240  82.148  11.978  89.611  7.2697  88.684  6.7532 93.980  3.8677 -5.295479      7.782305  
1 1 1 2   10 19 o 61.153  2.2171 37.731  1.8998  35.232  3.4626  40.768  4.2092  58.977  2.9356 63.329  3.3233 -4.351799      4.434134  
1 1 1 2   10 20 o 16.525  2.0635 3.1255  0.4046  1.9208  1.0551  3.8749  0.6564  13.432  3.7728 19.618  1.6729 -6.186133      4.127037  
1 1 1 2   10 21 o 9.4405  1.8004 0.8957  0.2393  1.3311  0.6040  0.6099  0.3965  11.169  2.7244 7.7121  2.3546 3.456933       3.600870  
1 1 1 2   10 22 o 8.9412  1.6746 0.8178  0.2101  1.1920  0.5230  0.5664  0.3513  10.513  2.5169 7.3694  2.2097 3.143701       3.349253  
1 1 1 2   10 23 f 28.610  2.0216 9.0349  0.7688  7.0999  1.7295  10.583  1.3839  25.355  3.4106 31.865  2.1715 -6.509535      4.043211  
1 1 1 2   10 24 f 11.030  1.8556 1.3749  0.2835  1.5553  0.6254  1.2254  0.5185  11.652  2.7289 10.408  2.5153 1.243266       3.711295  
1 1 1 2   10 25 o 10.343  1.9342 1.1563  0.2478  2.0020  0.8063  0.7811  0.3578  12.449  3.2163 8.2367  2.1492 4.212399       3.868318  
1 1 1 2   11 0  o 57.328  1.5354 32.902  1.2432  32.807  2.4121  33.002  2.5652  57.246  2.1068 57.411  2.2341 -0.1656342     3.070793  
1 1 1 2   11 1  f 105.388 1.6112 112.358 2.3208  119.449 4.1287  103.254 5.3003  109.246 1.8896 101.531 2.6102 7.714684       3.222373  
1 1 1 2   11 2  o 73.361  1.2659 53.911  1.1748  54.067  1.8510  53.641  3.2160  73.518  1.2589 73.204  2.1966 0.3142624      2.531800  
1 1 1 2   11 3  o 57.476  1.2543 33.168  1.0117  34.892  1.9262  31.261  2.1308  59.056  1.6308 55.895  1.9061 3.161331       2.508531  
1 1 1 2   11 4  o 68.306  1.1586 47.128  0.9233  47.972  1.3725  45.394  2.8216  69.257  0.9909 67.355  2.0946 1.901764       2.317106  
1 1 1 2   11 5  o 185.052 2.1118 345.488 4.8242  351.869 7.4776  333.887 13.595  187.535 1.9937 182.568 3.7234 4.967346       4.223536  
1 1 1 2   11 6  o 152.428 1.4747 232.852 3.1624  239.392 6.0360  225.654 6.6429  154.685 1.9510 150.170 2.2118 4.514786       2.949326  
1 1 1 2   11 7  o 239.516 1.7396 573.493 5.8788  558.026 11.223  590.507 12.346  236.136 2.3764 242.897 2.5413 -6.761871      3.479285  
1 1 1 2   11 8  o 242.861 2.0198 590.943 6.8248  594.401 12.387  586.699 15.199  243.684 2.5416 242.038 3.1397 1.646194       4.039524  
1 1 1 2   11 9  o 66.749  1.2224 44.384  1.1437  42.179  2.0938  47.038  2.5203  64.932  1.6123 68.565  1.8379 -3.633644      2.444864  
1 1 1 2   11 10 o 90.631  1.4041 82.145  1.7816  81.324  3.2829  83.120  3.8959  90.143  1.8209 91.119  2.1378 -0.9762802     2.808193  
1 1 1 2   11 11 o 87.993  2.0979 77.051  2.5852  70.187  4.6821  85.514  5.7726  83.666  2.7981 92.319  3.1264 -8.653656      4.195720  
1 1 1 2   11 12 o 164.921 2.3321 272.864 5.2930  270.760 9.3099  275.635 12.267  164.280 2.8335 165.561 3.7048 -1.281281      4.664182  
1 1 1 2   11 13 o 111.257 2.1545 124.532 3.3852  117.084 6.7744  131.972 6.7664  107.911 3.1389 114.603 2.9521 -6.691170      4.309003  
1 1 1 2   11 14 o 60.295  2.1626 36.473  1.7805  36.075  3.0802  37.019  4.2199  59.952  2.5689 60.638  3.4795 -0.6864777     4.325126  
1 1 1 2   11 15 o 74.357  2.3570 55.559  2.4409  55.004  4.4213  56.243  5.4493  73.986  2.9879 74.727  3.6461 -0.7405090     4.714016  
1 1 1 2   11 16 o 71.309  1.9297 50.882  1.9307  48.469  3.5524  53.756  4.2295  69.484  2.5563 73.135  2.8915 -3.651192      3.859478  
1 1 1 2   11 17 o 65.112  2.2852 43.046  2.0204  40.862  4.7432  44.668  3.5195  63.573  3.7305 66.650  2.6403 -3.076698      4.570327  
1 1 1 2   11 18 o 100.304 3.5036 103.491 4.9544  92.783  9.7769  114.493 10.044  94.929  5.1496 105.678 4.7523 -10.74821      7.007298  
1 1 1 2   11 19 o 67.065  2.4361 45.933  2.3073  44.761  4.7086  47.059  4.5244  66.181  3.5574 67.950  3.3292 -1.768410      4.872231  
1 1 1 2   11 20 o 29.116  1.5306 8.7411  0.6012  7.6273  1.3868  9.5935  1.0612  27.382  2.5323 30.851  1.7199 -3.468605      3.061141  
1 1 1 2   11 21 o 10.816  1.9460 1.1743  0.2705  1.5820  0.7900  0.9620  0.4112  12.104  3.2102 9.5286  2.2007 2.575163       3.892097  
1 1 1 2   11 22 o 36.554  1.8823 14.008  0.9692  13.208  1.9907  14.767  1.8886  35.444  2.8082 37.665  2.5071 -2.221310      3.764555  
1 1 1 2   11 23 o 27.444  1.6554 7.8718  0.6381  7.1462  1.1716  8.7395  1.4012  26.119  2.2429 28.768  2.4353 -2.648815      3.310744  
1 1 1 2   11 24 o 5.3432  1.5637 0.1312  0.1820  0.2139  0.4662  0.0783  0.2986  6.0237  2.4536 4.6627  1.9392 1.361011       3.127438  
1 1 1 2   11 25 o 5.8798  1.5182 0.3287  0.1597  0.5110  0.3920  0.2034  0.2694  6.7989  2.3576 4.9606  1.9135 1.838304       3.036348  
1 1 1 2   12 0  o 161.393 2.1163 261.574 4.6517  256.574 10.978  265.251 8.0721  160.011 3.4303 162.776 2.4795 -2.765060      4.232621  
1 1 1 2   12 1  o 15.583  1.5108 2.4166  0.3303  2.2462  0.6052  2.6214  0.7274  14.982  2.0197 16.184  2.2474 -1.201752      3.021574  
1 1 1 2   12 2  o 102.392 1.6898 105.353 2.4005  108.837 4.3656  101.097 5.3330  104.290 2.0930 100.494 2.6534 3.796638       3.379519  
1 1 1 2   12 3  f 92.079  1.7065 85.038  2.0290  85.615  3.2674  84.092  5.3534  92.509  1.7660 91.649  2.9206 0.8597565      3.413003  
1 1 1 2   12 4  o 91.313  1.7095 84.001  2.0362  85.906  3.3339  81.011  5.2311  92.667  1.7988 89.958  2.9075 2.708473       3.418976  
1 1 1 2   12 5  o 104.369 2.2173 108.378 3.0372  106.014 4.9365  112.159 7.8940  102.926 2.3981 105.812 3.7302 -2.886230      4.434545  
1 1 1 2   12 6  o 225.495 1.7477 508.358 5.4791  503.868 9.8757  513.953 12.307  224.397 2.2005 226.593 2.7157 -2.195877      3.495335  
1 1 1 2   12 7  o 270.345 4.9488 0.0000  0.0000  ?       ?       733.305 26.758  ?       ?      270.345 4.9488 ?              ?         
1 1 1 2   12 8  o 135.974 1.5213 184.924 2.8933  183.818 5.3194  186.243 6.3438  135.537 1.9623 136.411 2.3253 -0.8738403     3.042641  
1 1 1 2   12 9  o 122.522 1.7883 151.587 3.0224  139.869 6.7365  161.122 5.4820  118.169 2.8504 126.874 2.1604 -8.704849      3.576592  
1 1 1 2   12 10 o 54.786  2.0115 30.078  1.5488  30.066  3.3109  30.089  2.9100  54.769  3.0227 54.804  2.6549 -0.3562164E-01 4.023078  
1 1 1 2   12 11 f 53.018  1.9024 28.034  1.4040  26.719  2.5117  29.701  3.1836  51.629  2.4324 54.406  2.9258 -2.777145      3.804840  
1 1 1 2   12 12 o 70.262  1.7416 49.139  1.6621  47.388  2.8255  51.640  4.0365  68.779  2.0540 71.745  2.8131 -2.965942      3.483179  
1 1 1 2   12 13 o 61.674  2.1844 38.316  1.8976  39.945  3.6701  36.572  3.9293  63.053  2.9103 60.296  3.2583 2.756996       4.368826  
1 1 1 2   12 14 o 97.878  1.7506 94.808  2.2724  89.875  3.7095  102.607 5.8657  94.700  1.9585 101.056 2.9022 -6.355759      3.501246  
1 1 1 2   12 15 o 102.992 1.8580 106.418 2.7015  108.955 5.6295  104.077 5.1941  104.159 2.7024 101.824 2.5505 2.334694       3.715922  
1 1 1 2   12 16 o 59.406  1.8466 35.195  1.5002  33.807  2.5800  37.123  3.5847  58.052  2.2221 60.760  2.9499 -2.707642      3.693184  
1 1 1 2   12 17 o 18.839  1.6311 3.5259  0.4262  2.5701  0.7675  4.7198  0.9586  15.995  2.3991 21.683  2.2105 -5.688061      3.262161  
1 1 1 2   12 18 o 99.420  3.6986 102.522 5.1607  97.126  10.863  107.406 9.8316  96.668  5.6186 102.172 4.8113 -5.504562      7.397104  
1 1 1 2   12 19 f 20.218  2.0230 4.1128  0.5527  4.3984  1.3638  3.9182  0.9293  20.751  3.2860 19.686  2.3604 1.065401       4.045910  
1 1 1 2   12 20 o 9.2695  1.9919 0.8593  0.2663  0.9675  0.7253  0.7965  0.4208  9.8325  3.2106 8.7065  2.3584 1.126018       3.983732  
1 1 1 2   12 21 f 22.571  1.8585 5.1664  0.5641  5.7990  1.4247  4.7518  0.9338  23.580  3.0210 21.562  2.1654 2.018024       3.716907  
1 1 1 2   12 22 o 25.803  1.7007 0.0000  0.0000  ?       ?       6.7874  0.8776  ?       ?      25.803  1.7007 ?              ?         
1 1 1 2   12 23 o 13.846  2.0959 2.2880  0.3660  1.4963  1.0195  2.7314  0.5711  11.422  3.8066 16.270  1.7550 -4.848004      4.191712  
1 1 1 2   12 24 o 11.453  1.6773 1.4874  0.2331  1.3523  0.6739  1.5589  0.3563  10.639  3.0239 12.268  1.4523 -1.629361      3.354552  
1 1 1 2   12 25 o 7.5681  1.7716 0.6727  0.2170  0.6284  0.5559  0.7011  0.3559  7.4195  2.7781 7.7167  2.1991 -0.2972593     3.543148  
1 1 1 2   13 0  o 256.357 2.5338 657.993 9.1797  641.481 17.865  675.444 18.882  253.058 3.5299 259.657 3.6359 -6.599045      5.067523  
1 1 1 2   13 1  o 205.305 3.2905 426.845 8.3488  436.824 12.977  408.844 23.409  208.868 3.1065 201.742 5.8017 7.125641       6.581074  
1 1 1 2   13 2  o 143.947 1.7997 203.358 3.2659  193.108 5.0457  222.166 9.2587  138.934 1.8159 148.960 3.1078 -10.02574      3.599422  
1 1 1 2   13 3  o 83.754  1.4085 70.175  1.5249  70.152  2.4526  70.212  4.0316  83.746  1.4643 83.762  2.4066 -0.1679993E-01 2.817044  
1 1 1 2   13 4  o 74.780  1.4197 56.526  1.3697  58.349  2.2227  53.598  3.5689  76.376  1.4551 73.184  2.4383 3.192863       2.839494  
1 1 1 2   13 5  o 49.910  1.5641 25.441  1.0332  27.586  1.7617  22.401  2.4983  52.512  1.6775 47.308  2.6405 5.204662       3.128247  
1 1 1 2   13 6  o 227.475 1.7931 517.866 5.6675  517.623 10.227  518.168 12.713  227.436 2.2483 227.513 2.7938 -0.7737732E-01 3.586116  
1 1 1 2   13 7  f 148.675 1.9885 221.606 4.1725  211.034 8.4852  231.834 8.2096  145.175 2.9224 152.176 2.6974 -7.001053      3.976975  
1 1 1 2   13 8  o 106.241 1.7621 113.077 2.6435  109.551 5.3920  116.469 5.1861  104.611 2.5772 107.871 2.4039 -3.259880      3.524257  
1 1 1 2   13 9  o 53.207  1.7898 28.402  1.3309  27.803  2.8995  28.910  2.4600  52.680  2.7520 53.734  2.2891 -1.054268      3.579596  
1 1 1 2   13 10 o 93.892  1.4999 88.369  1.9388  88.970  3.4286  87.587  4.4618  94.277  1.8183 93.508  2.3858 0.7695236      2.999737  
1 1 1 2   13 11 o 74.577  1.3357 55.682  1.4065  56.243  2.9182  55.159  2.7149  74.936  1.9471 74.217  1.8290 0.7191010      2.671472  
1 1 1 2   13 12 o 122.358 1.9683 150.198 3.4009  148.022 6.5661  152.536 7.0550  121.452 2.7032 123.263 2.8617 -1.811867      3.936592  
1 1 1 2   13 13 f 81.377  1.5801 66.690  1.6667  65.198  4.3499  67.616  2.7019  80.586  2.6989 82.169  1.6441 -1.583084      3.160294  
1 1 1 2   13 14 o 47.508  1.5081 22.629  1.0130  22.193  2.0313  23.064  2.0209  47.050  2.1586 47.967  2.1065 -0.9169922     3.016155  
1 1 1 2   13 15 o 48.088  1.4626 23.189  0.9909  23.127  2.0851  23.245  1.8881  48.020  2.1710 48.156  1.9605 -0.1352348     2.925209  
1 1 1 2   13 16 o 30.259  1.5429 9.0825  0.6489  10.186  1.4997  8.2410  1.1439  31.852  2.3542 28.667  1.9951 3.185543       3.085854  
1 1 1 2   13 17 f 53.928  1.5643 29.205  1.1912  26.880  2.3460  31.604  2.4198  51.742  2.2670 56.115  2.1561 -4.372871      3.128612  
1 1 1 2   13 18 o 90.433  2.6443 83.150  3.3649  80.187  6.2992  86.548  7.2235  88.792  3.5472 92.075  3.9226 -3.282631      5.288619  
1 1 1 2   13 19 o 30.859  1.8407 9.7769  0.7592  9.0130  1.8255  10.321  1.2997  29.729  3.0701 31.988  2.0316 -2.258581      3.681458  
1 1 1 2   13 20 o 24.499  1.6574 6.5032  0.5065  4.6093  1.2439  7.8041  0.8544  21.170  2.9378 27.828  1.5351 -6.658060      3.314742  
1 1 1 2   13 21 o 9.7079  1.9768 0.9949  0.2874  0.7224  0.7267  1.1731  0.4755  8.9116  3.1978 10.504  2.3250 -1.592511      3.953659  
1 1 1 2   13 22 o 12.181  1.8641 1.4609  0.2791  2.2956  0.8517  1.0540  0.4151  14.441  3.0440 9.9207  2.1523 4.519958       3.728113  
1 1 1 2   13 23 o 16.046  1.5139 2.6461  0.3358  3.2810  0.8029  2.1896  0.5772  17.612  2.2794 14.481  1.9930 3.131034       3.027817  
1 1 1 2   13 24 o 8.4688  1.6437 0.8203  0.2087  0.5952  0.4345  1.0284  0.4016  7.3743  2.4851 9.5632  2.1519 -2.188930      3.287318  
1 1 1 2   13 25 o 8.9526  3.3547 1.1154  0.8109  1.1154  0.8109  ?       ?       8.9526  3.3547 ?       ?      ?              ?         
1 1 1 2   14 0  o 15.038  1.4269 2.1891  0.2869  2.6587  0.7508  1.8987  0.4643  16.300  2.3031 13.777  1.6852 2.523335       2.853767  
1 1 1 2   14 1  o 201.679 2.2720 407.858 6.4668  431.043 12.795  384.166 13.075  207.493 3.0833 195.866 3.3378 11.62729       4.543933  
1 1 1 2   14 2  o 277.679 2.1910 778.354 7.7988  797.506 12.539  746.848 20.629  282.315 2.2208 273.043 3.7776 9.272278       4.382024  
1 1 1 2   14 3  o 232.772 1.8985 542.053 5.5848  541.330 8.7789  543.316 15.350  232.613 1.8870 232.931 3.2949 -0.3186188     3.797004  
1 1 1 2   14 4  o 138.215 1.9755 190.102 3.3717  187.469 5.1726  195.032 9.6839  136.887 1.8894 139.542 3.4699 -2.655502      3.950917  
1 1 1 2   14 5  o 75.936  1.2463 57.816  1.2703  58.384  2.1492  56.995  3.1063  76.399  1.4066 75.474  2.0579 0.9253845      2.492646  
1 1 1 2   14 6  o 104.037 1.8395 108.055 2.5946  106.647 4.4271  110.050 6.2684  103.236 2.1442 104.838 2.9896 -1.601677      3.678968  
1 1 1 2   14 7  o 130.242 1.4037 169.532 2.5474  167.701 4.6179  171.786 5.6816  129.466 1.7834 131.018 2.1682 -1.551468      2.807481  
1 1 1 2   14 8  o 81.107  1.6977 65.696  1.8948  64.656  3.3232  67.076  4.4085  80.374  2.0673 81.839  2.6934 -1.465294      3.395341  
1 1 1 2   14 9  o 115.698 1.9330 134.122 3.1481  134.336 5.9682  133.883 6.6624  115.808 2.5768 115.589 2.8820 0.2194595      3.865917  
1 1 1 2   14 10 o 95.756  1.2943 91.550  1.6312  90.635  2.6701  92.987  4.1921  95.167  1.4029 96.344  2.1756 -1.177025      2.588668  
1 1 1 2   14 11 o 73.038  1.2984 53.376  1.3362  52.574  2.5340  54.270  2.8266  72.464  1.7485 73.613  1.9199 -1.149590      2.596762  
1 1 1 2   14 12 o 125.444 2.1840 154.947 3.7207  139.169 6.2168  178.467 9.2671  117.743 2.6400 133.146 3.4800 -15.40300      4.368089  
1 1 1 2   14 13 o 83.464  1.7557 69.851  2.0710  66.684  4.0330  73.194  4.2571  81.522  2.4735 85.406  2.4923 -3.884300      3.511394  
1 1 1 2   14 14 o 63.395  2.2275 40.332  1.9860  39.304  3.7167  41.512  4.2650  62.547  2.9712 64.242  3.3195 -1.695637      4.454968  
1 1 1 2   14 15 o 66.243  2.2342 44.147  2.0911  44.180  4.2894  44.114  4.0802  66.258  3.2369 66.228  3.0804 0.2972412E-01  4.468379  
1 1 1 2   14 16 o 32.666  1.3031 10.546  0.5943  8.6919  1.0601  12.912  1.3526  29.446  1.8000 35.886  1.8846 -6.439690      2.606112  
1 1 1 2   14 17 o 66.729  1.7961 44.634  1.6849  42.377  3.1272  47.270  3.6532  64.926  2.4083 68.531  2.6653 -3.605309      3.592191  
1 1 1 2   14 18 o 133.126 3.0143 179.906 5.5954  162.388 9.9609  202.359 12.767  126.045 3.9513 140.208 4.5531 -14.16328      6.028539  
1 1 1 2   14 19 o 43.169  1.8315 18.963  1.1128  17.899  2.3036  19.957  2.1526  41.955  2.7453 44.383  2.4250 -2.427719      3.662983  
1 1 1 2   14 20 f 52.684  3.9634 30.790  2.8705  30.313  6.5456  31.163  5.1125  51.597  6.3430 53.770  4.7541 -2.172256      7.926806  
1 1 1 2   14 21 o 43.168  1.8875 18.951  1.1113  21.619  2.7259  17.115  1.8761  45.496  2.9958 40.840  2.2969 4.656609       3.774951  
1 1 1 2   14 22 o 9.9148  1.5459 1.0675  0.2295  0.4092  0.4617  1.7181  0.4563  6.8805  2.5406 12.949  1.7620 -6.068556      3.091788  
1 1 1 2   14 23 o 8.7183  1.8011 0.8049  0.2338  1.1629  0.5569  0.5459  0.4029  10.185  2.6927 7.2517  2.3929 2.933111       3.602298  
1 1 1 2   14 24 o 19.748  2.3697 0.0000  0.0000  ?       ?       4.3537  0.9359  ?       ?      19.748  2.3697 ?              ?         
1 1 1 2   14 25 o 10.192  3.3017 1.4951  0.7673  1.4951  0.7673  ?       ?       10.192  3.3017 ?       ?      ?              ?         
1 1 1 2   15 0  o 12.911  1.2719 1.6115  0.2224  1.3481  0.3655  2.0209  0.5679  11.609  1.5743 14.212  1.9981 -2.603162      2.543790  
1 1 1 2   15 1  f 103.961 2.4803 107.768 3.5494  104.736 6.2052  111.821 8.2931  102.281 3.0334 105.642 3.9251 -3.360970      4.960664  
1 1 1 2   15 2  o 369.123 2.4922 1377.55 11.821  1416.91 19.083  1313.47 31.067  376.261 2.5358 361.984 4.2911 14.27682       4.984417  
1 1 1 2   15 3  o 103.192 5.6231 106.290 3.8866  105.717 4.6845  109.082 22.819  102.783 2.2788 103.600 11.013 -0.8175354     11.24626  
1 1 1 2   15 4  o 151.086 2.2037 227.241 4.6057  217.923 8.1142  239.473 10.652  147.547 2.7497 154.625 3.4444 -7.078613      4.407317  
1 1 1 2   15 5  o 149.463 1.9070 222.673 3.9114  217.050 6.7996  230.288 9.2084  147.271 2.3085 151.654 3.0360 -4.383133      3.813993  
1 1 1 2   15 6  o 212.983 1.9765 454.497 5.8589  457.158 10.643  451.239 13.034  213.705 2.4902 212.261 3.0702 1.443588       3.953078  
1 1 1 2   15 7  o 85.781  1.6931 73.332  1.9901  71.464  3.4492  75.881  4.7047  84.506  2.0408 87.055  2.7021 -2.548950      3.386192  
1 1 1 2   15 8  o 212.204 2.0057 450.085 6.0035  423.820 11.378  479.426 12.710  205.676 2.7659 218.732 2.9054 -13.05574      4.011411  
1 1 1 2   15 9  o 71.730  2.2013 51.433  1.9582  51.027  3.0215  52.180  5.5650  71.385  2.1163 72.075  3.8605 -0.6900024     4.402539  
1 1 1 2   15 10 o 158.929 2.1059 252.149 4.6284  242.559 8.1556  264.733 10.702  155.520 2.6221 162.338 3.2961 -6.818237      4.211816  
1 1 1 2   15 11 o 159.854 2.3004 256.452 5.1952  246.208 10.043  267.429 10.762  156.561 3.2075 163.147 3.2983 -6.586517      4.600758  
1 1 1 2   15 12 o 72.960  1.5356 53.249  1.5737  55.168  3.4110  51.605  2.9215  74.166  2.2996 71.754  2.0358 2.412437       3.071227  
1 1 1 2   15 13 o 144.604 2.2724 210.317 4.6158  210.305 9.8937  210.327 8.6524  144.544 3.4224 144.663 2.9905 -0.1197357     4.544886  
1 1 1 2   15 14 o 41.457  1.3827 17.224  0.8100  17.236  1.6597  17.213  1.5821  41.468  2.0012 41.446  1.9086 0.2283859E-01  2.765407  
1 1 1 2   15 15 o 19.199  1.2996 3.6358  0.3479  2.9961  0.6166  4.4641  0.7984  17.293  1.7828 21.105  1.8913 -3.812868      2.599143  
1 1 1 2   15 16 o 153.028 2.0567 235.763 4.4494  236.118 8.7711  235.396 9.0304  153.161 2.8634 152.895 2.9532 0.2660522      4.113382  
1 1 1 2   15 17 o 25.007  1.3756 6.2244  0.4752  4.3666  0.8568  8.5385  1.0672  20.848  2.0548 29.166  1.8295 -8.318937      2.751261  
1 1 1 2   15 18 o 32.595  1.5142 10.698  0.6974  10.071  1.3595  11.358  1.4320  31.614  2.1502 33.576  2.1325 -1.961143      3.028360  
1 1 1 2   15 19 o 37.534  2.1547 14.441  1.1410  13.554  2.3092  15.307  2.2554  36.356  3.1758 38.712  2.9130 -2.356003      4.309446  
1 1 1 2   15 20 o 25.075  1.9317 6.4471  0.6684  6.5613  1.5375  6.3592  1.1825  25.188  3.0521 24.962  2.3686 0.2261810      3.863345  
1 1 1 2   15 21 o 31.818  1.7435 10.521  0.7657  10.265  1.7333  10.724  1.3716  31.324  2.7668 32.312  2.1225 -0.9871025     3.487101  
1 1 1 2   15 22 o 7.3446  1.7154 0.5484  0.2075  0.4989  0.4433  0.5919  0.3899  7.1808  2.5054 7.5084  2.3438 -0.3275986     3.430814  
1 1 1 2   15 23 o 8.6060  1.7024 0.8216  0.2233  0.5564  0.4612  1.0705  0.4329  7.3710  2.5570 9.8410  2.2480 -2.470014      3.404733  
1 1 1 2   15 24 o 17.879  2.4270 4.1114  0.5973  3.3377  1.1895  4.8919  1.1998  15.589  3.8361 20.169  2.9743 -4.580471      4.854068  
1 1 1 2   15 25 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   16 0  o 97.835  2.2015 95.398  2.6940  94.285  4.1816  97.415  7.5728  97.070  2.1539 98.601  3.8401 -1.530792      4.402922  
1 1 1 2   16 1  o 103.470 2.3972 107.557 3.4198  109.837 6.0984  104.647 7.7860  104.743 2.9111 102.197 3.8093 2.546150       4.794326  
1 1 1 2   16 2  o 152.669 3.3762 0.0000  0.0000  ?       ?       233.439 10.309  ?       ?      152.669 3.3762 ?              ?         
1 1 1 2   16 3  o 188.265 1.9515 353.629 4.9258  348.622 8.2554  361.037 12.213  186.653 2.2114 189.877 3.2160 -3.224579      3.902978  
1 1 1 2   16 4  o 176.464 2.4909 311.231 5.5137  309.407 8.5967  314.493 15.375  175.825 2.4447 177.102 4.3406 -1.277206      4.981704  
1 1 1 2   16 5  o 132.587 1.4189 175.937 2.6020  176.136 4.6415  175.682 5.9216  132.683 1.7491 132.492 2.2347 0.1916351      2.837829  
1 1 1 2   16 6  o 185.952 1.9248 346.198 5.0617  344.361 10.125  348.034 10.121  185.458 2.7298 186.446 2.7142 -0.9878082     3.849567  
1 1 1 2   16 7  o 123.235 1.6627 150.154 2.5815  145.241 4.0068  159.051 7.2568  120.477 1.6629 125.993 2.8798 -5.515869      3.325457  
1 1 1 2   16 8  f 166.725 2.0177 276.977 4.6656  265.091 8.2701  292.362 10.705  162.681 2.5418 170.770 3.1343 -8.089172      4.035417  
1 1 1 2   16 9  o 87.941  1.6518 77.027  1.9379  75.142  3.2145  79.890  4.8793  86.627  1.8554 89.254  2.7334 -2.626778      3.303592  
1 1 1 2   16 10 o 131.197 1.8756 171.955 3.3448  168.581 5.7218  176.702 8.0517  129.711 2.2056 132.682 3.0342 -2.971024      3.751132  
1 1 1 2   16 11 o 46.320  1.5891 21.685  1.0056  22.708  1.7764  20.351  2.3174  47.609  1.8657 45.032  2.5730 2.576550       3.178214  
1 1 1 2   16 12 o 32.902  1.4942 10.971  0.6819  9.6446  1.4625  12.129  1.2775  31.009  2.3582 34.795  1.8358 -3.785988      2.988492  
1 1 1 2   16 13 f 66.056  2.1350 43.799  1.9901  39.472  3.8402  48.454  4.1308  62.669  3.0639 69.444  2.9742 -6.775105      4.270026  
1 1 1 2   16 14 o 60.642  2.3000 36.775  1.9078  35.427  3.2847  38.642  4.5509  59.380  2.7659 61.904  3.6757 -2.524147      4.600084  
1 1 1 2   16 15 o 83.956  2.6756 71.188  3.1764  69.392  6.3068  73.011  6.3994  82.885  3.8045 85.028  3.7631 -2.143387      5.351215  
1 1 1 2   16 16 o 45.403  1.6074 20.460  1.0086  18.853  1.7562  22.629  2.3694  43.351  2.0256 47.454  2.4965 -4.103336      3.214869  
1 1 1 2   16 17 o 56.060  1.9804 31.441  1.5552  27.736  2.8115  36.027  3.4802  52.423  2.6816 59.697  2.9148 -7.274124      3.960707  
1 1 1 2   16 18 o 37.515  1.6456 13.979  0.8477  9.4495  1.4888  19.969  1.9685  30.560  2.4359 44.470  2.2133 -13.91025      3.291215  
1 1 1 2   16 19 f 48.451  2.2374 23.919  1.4708  25.748  3.5974  22.653  2.4881  49.790  3.6126 47.112  2.6407 2.678268       4.474843  
1 1 1 2   16 20 o 9.0267  1.7049 0.8668  0.2155  0.6882  0.5768  0.9733  0.3441  8.4173  2.8633 9.6361  1.8515 -1.218857      3.409795  
1 1 1 2   16 21 o 33.550  2.3061 12.098  1.0376  11.678  2.4976  12.397  1.7751  32.636  3.8264 34.465  2.5752 -1.829098      4.612297  
1 1 1 2   16 22 o 11.730  1.8760 1.4999  0.2865  1.4345  0.7750  1.5382  0.4546  11.256  3.2571 12.204  1.8624 -0.9477186     3.751966  
1 1 1 2   16 23 o 18.365  1.6280 3.5436  0.4096  2.4299  0.7020  5.1032  0.9832  14.972  2.3445 21.757  2.2595 -6.785242      3.256068  
1 1 1 2   16 24 o 7.2884  1.9202 0.5267  0.2352  0.9354  0.7013  0.3205  0.3538  8.7268  3.1404 5.8501  2.2105 2.876665       3.840330  
1 1 1 2   17 0  o 105.006 2.6054 110.509 3.8638  102.459 7.6282  118.771 7.8295  101.125 3.7717 108.887 3.5952 -7.762253      5.210700  
1 1 1 2   17 1  o 107.082 2.3609 114.812 3.5468  114.481 6.6055  115.196 7.6597  106.926 3.0888 107.237 3.5714 -0.3102341     4.721799  
1 1 1 2   17 2  o 153.920 3.4451 237.305 10.605  237.305 10.605  ?       ?       153.920 3.4451 ?       ?      ?              ?         
1 1 1 2   17 3  o 106.226 1.7977 112.277 2.3466  110.745 3.5859  115.177 6.7903  105.212 1.7041 107.239 3.1660 -2.026550      3.595479  
1 1 1 2   17 4  o 148.619 2.2853 221.615 4.1589  222.439 6.3732  220.066 11.971  149.089 2.1374 148.150 4.0400 0.9385986      4.570561  
1 1 1 2   17 5  o 101.859 1.8130 103.535 2.5529  101.247 4.5156  106.511 5.8738  100.581 2.2448 103.137 2.8476 -2.556152      3.625952  
1 1 1 2   17 6  o 52.734  1.4554 27.776  1.0394  27.488  1.7714  28.185  2.5150  52.413  1.6899 53.056  2.3701 -0.6433716     2.910868  
1 1 1 2   17 7  o 90.527  1.2647 81.983  1.5119  81.864  2.4921  82.167  3.8437  90.458  1.3775 90.596  2.1213 -0.1381683     2.529327  
1 1 1 2   17 8  o 82.757  1.7856 67.820  1.9258  65.206  3.0887  72.148  5.1147  80.702  1.9137 84.812  3.0153 -4.110909      3.571293  
1 1 1 2   17 9  o 63.974  1.2431 40.903  1.0839  41.465  2.5810  40.496  1.8687  64.339  2.0058 63.608  1.4690 0.7310066      2.486155  
1 1 1 2   17 10 o 108.361 1.9290 117.396 2.8024  115.651 4.6965  119.978 6.9488  107.429 2.1859 109.293 3.1790 -1.864182      3.857965  
1 1 1 2   17 11 o 44.121  1.4041 19.511  0.8758  19.395  1.7758  19.623  1.7280  43.990  2.0184 44.251  1.9525 -0.2613792     2.808198  
1 1 1 2   17 12 o 76.521  2.3845 58.990  2.4491  59.254  4.1383  58.606  5.9997  76.820  2.6935 76.223  3.9357 0.5972672      4.769096  
1 1 1 2   17 13 o 53.191  1.6321 28.288  1.2003  29.084  2.7600  27.675  2.1240  53.834  2.5634 52.549  2.0210 1.284718       3.264288  
1 1 1 2   17 14 o 54.932  1.6691 30.209  1.2796  29.568  2.3240  30.994  2.8471  54.301  2.1399 55.563  2.5621 -1.261478      3.338200  
1 1 1 2   17 15 f 16.650  1.4088 2.7748  0.3290  2.2574  0.6207  3.3582  0.7000  15.000  2.0690 18.300  1.9125 -3.299878      2.817502  
1 1 1 2   17 16 o 75.039  2.2448 56.616  2.3721  53.272  4.4386  60.453  5.0947  72.692  3.0531 77.385  3.2918 -4.693253      4.489655  
1 1 1 2   17 17 o 15.604  1.2670 2.4442  0.2794  2.3644  0.5431  2.5287  0.5755  15.343  1.7699 15.866  1.8135 -0.5225906     2.534040  
1 1 1 2   17 18 o 26.526  1.4253 6.6882  0.5040  4.1088  0.8128  10.898  1.3265  20.183  2.0136 32.869  2.0179 -12.68627      2.850679  
1 1 1 2   17 19 o 23.558  1.9407 5.9210  0.5275  5.0237  1.5558  6.3814  0.7981  21.959  3.5423 25.156  1.5864 -3.196913      3.881332  
1 1 1 2   17 20 o 6.9125  1.7675 0.4143  0.2220  0.3941  0.4654  0.4327  0.4244  6.9066  2.5507 6.9185  2.4475 -0.1187992E-01 3.535008  
1 1 1 2   17 21 o 9.9819  1.9426 1.0770  0.2726  0.8942  0.7524  1.1808  0.4275  9.4305  3.2665 10.533  2.1035 -1.102934      3.885206  
1 1 1 2   17 22 o 11.837  1.7415 1.5203  0.2802  1.9251  0.6294  1.1955  0.5050  13.269  2.4638 10.405  2.4619 2.863926       3.482953  
1 1 1 2   17 23 o 9.6608  1.7940 1.0309  0.2336  1.3290  0.6240  0.8525  0.3733  10.596  2.8725 8.7256  2.1500 1.870265       3.588034  
1 1 1 2   17 24 o 5.7851  1.5470 0.2614  0.1686  0.6376  0.4449  0.0318  0.2716  7.3669  2.5146 4.2033  1.8027 3.163620       3.094004  
1 1 1 2   18 0  o 126.632 2.2164 161.961 3.8304  151.523 8.8408  169.942 6.7588  122.970 3.5947 130.293 2.5937 -7.322823      4.432710  
1 1 1 2   18 1  o 238.052 2.9532 568.261 9.9422  569.258 19.862  567.262 19.907  238.263 4.1681 237.842 4.1849 0.4207306      5.906445  
1 1 1 2   18 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   18 3  o 262.898 2.5560 689.226 8.4894  680.286 13.293  705.024 23.492  260.688 2.5496 265.108 4.4307 -4.420258      5.111917  
1 1 1 2   18 4  o 251.998 2.5580 635.761 8.1346  633.998 12.766  638.857 22.422  251.657 2.5364 252.338 4.4429 -0.6810150     5.115922  
1 1 1 2   18 5  o 141.694 1.5732 201.109 3.0957  202.032 5.5867  199.964 6.9428  142.076 1.9661 141.312 2.4566 0.7636566      3.146455  
1 1 1 2   18 6  o 192.292 1.6651 369.802 4.4563  365.813 8.0523  374.745 9.9787  191.159 2.1062 193.426 2.5795 -2.267319      3.330104  
1 1 1 2   18 7  o 118.477 1.3268 140.328 2.2088  137.693 4.1214  143.372 4.7596  117.287 1.7570 119.666 1.9887 -2.378914      2.653643  
1 1 1 2   18 8  o 134.531 2.2123 181.041 3.8796  178.819 6.2762  184.638 10.160  133.572 2.3494 135.490 3.7494 -1.918900      4.424640  
1 1 1 2   18 9  o 59.712  1.1110 35.697  0.9260  35.764  1.6953  35.617  2.0407  59.779  1.4179 59.645  1.7107 0.1338882      2.221923  
1 1 1 2   18 10 f 129.321 2.0280 166.484 3.5508  159.314 5.9912  176.915 8.7173  126.025 2.3770 132.617 3.2866 -6.592529      4.056092  
1 1 1 2   18 11 o 45.889  1.3000 21.162  0.8366  22.056  1.5818  20.159  1.7759  46.928  1.6853 44.851  1.9798 2.076542       2.600002  
1 1 1 2   18 12 o 137.525 1.7120 188.729 3.1581  184.416 5.2830  195.139 7.8521  135.660 1.9471 139.391 2.8166 -3.731384      3.424100  
1 1 1 2   18 13 f 39.938  1.4581 16.198  0.8084  13.470  1.6805  18.727  1.5578  36.643  2.2931 43.232  1.8017 -6.589214      2.916216  
1 1 1 2   18 14 o 29.984  1.5171 8.9618  0.6317  8.5328  1.1223  9.5143  1.4452  29.176  1.9234 30.791  2.3468 -1.614498      3.034286  
1 1 1 2   18 15 o 7.7444  1.6339 0.5549  0.2135  -0.0579 0.6132  0.8822  0.3275  6.2701  2.6994 9.2187  1.8417 -2.948609      3.267822  
1 1 1 2   18 16 o 92.436  2.9248 86.369  3.7121  82.111  6.4224  92.200  8.7961  89.979  3.5688 94.892  4.6348 -4.913116      5.849582  
1 1 1 2   18 17 o 64.828  2.6046 42.766  2.3760  40.095  4.4241  45.865  5.1324  62.706  3.5276 66.950  3.8330 -4.244106      5.209252  
1 1 1 2   18 18 o 132.562 3.9771 190.021 7.0475  182.226 17.021  195.529 12.027  128.418 6.6271 136.706 4.3990 -8.287369      7.954269  
1 1 1 2   18 19 o 7.8051  1.7958 0.5522  0.2400  0.2110  0.4499  0.9426  0.5146  6.1582  2.4475 9.4519  2.6285 -3.293716      3.591530  
1 1 1 2   18 20 o 15.163  1.7555 2.4467  0.2993  2.3087  0.9103  2.5143  0.4458  14.550  3.2140 15.776  1.4131 -1.225751      3.510943  
1 1 1 2   18 21 o 9.3173  1.6213 0.9054  0.2403  0.3195  0.4789  1.4954  0.4823  6.5959  2.5498 12.039  2.0031 -5.442969      3.242548  
1 1 1 2   18 22 o 20.712  2.0651 4.8236  0.5602  4.0650  1.2531  5.4370  1.0132  18.734  3.4747 22.690  2.2327 -3.956139      4.130158  
1 1 1 2   18 23 o 6.7355  1.7139 0.4570  0.2113  0.3414  0.4543  0.5574  0.3950  6.3427  2.4769 7.1282  2.3694 -0.7854738     3.427709  
1 1 1 2   18 24 f 8.7670  2.0043 0.9844  0.2754  0.9420  0.7914  1.0070  0.4225  8.4248  3.2734 9.1093  2.3137 -0.6844730     4.008561  
1 1 1 2   19 0  f 52.441  1.9822 27.559  1.4610  27.933  2.7595  27.139  3.1051  52.823  2.6120 52.058  2.9823 0.7648163      3.964410  
1 1 1 2   19 1  o 151.142 2.6077 229.001 5.5233  228.070 11.962  229.799 10.261  150.831 3.9654 151.453 3.3875 -0.6219940     5.215374  
1 1 1 2   19 2  o 64.277  1.7248 41.981  1.4854  44.885  2.5615  37.972  3.5361  66.976  1.9122 61.579  2.8712 5.396233       3.449660  
1 1 1 2   19 3  o 139.218 2.2041 195.741 3.8990  200.145 6.2106  188.313 10.475  141.406 2.1960 137.030 3.8222 4.375290       4.408160  
1 1 1 2   19 4  o 174.962 2.6827 305.338 6.2600  297.959 10.383  316.542 15.766  172.428 3.0107 177.497 4.4412 -5.069122      5.365474  
1 1 1 2   19 5  o 91.827  1.2191 84.220  1.5698  82.270  2.8995  86.523  3.4229  90.674  1.5989 92.979  1.8407 -2.305061      2.438132  
1 1 1 2   19 6  o 105.197 1.3596 110.499 1.9847  108.279 3.5464  113.320 4.5070  104.012 1.7048 106.381 2.1183 -2.368439      2.719117  
1 1 1 2   19 7  o 109.118 1.4213 119.660 2.1257  122.103 3.7426  116.449 4.9205  110.437 1.6945 107.800 2.2823 2.637177       2.842515  
1 1 1 2   19 8  o 28.837  1.1177 8.2639  0.4411  7.9272  0.7592  8.7309  1.0528  28.145  1.3487 29.529  1.7827 -1.384232      2.235396  
1 1 1 2   19 9  o 103.680 1.9241 108.009 2.6860  108.578 4.5602  107.192 6.5354  104.079 2.1907 103.282 3.1639 0.7973022      3.848289  
1 1 1 2   19 10 o 74.068  1.7865 54.468  1.7148  52.647  2.7380  57.520  4.5890  72.486  1.8886 75.650  3.0331 -3.163147      3.573002  
1 1 1 2   19 11 o 125.042 2.0062 155.503 3.2285  150.870 5.1229  163.399 8.7307  122.678 2.0880 127.407 3.4263 -4.728172      4.012393  
1 1 1 2   19 12 o 45.545  1.4458 20.801  0.9299  21.158  1.8140  20.425  1.9078  45.950  1.9739 45.140  2.1132 0.8094673      2.891677  
1 1 1 2   19 13 o 73.958  1.9730 54.765  2.0490  52.235  3.7850  57.751  4.4676  72.123  2.6240 75.793  2.9472 -3.670845      3.946085  
1 1 1 2   19 14 o 45.160  1.4707 20.462  0.9385  20.572  1.8368  20.346  1.9188  45.289  2.0279 45.032  2.1305 0.2570000      2.941329  
1 1 1 2   19 15 o 7.6443  1.4900 0.5913  0.1723  0.3582  0.3296  0.8465  0.3610  6.2813  2.1632 9.0072  2.0495 -2.725932      2.979959  
1 1 1 2   19 16 o 92.315  2.6657 86.170  3.4033  81.610  5.9779  92.197  7.9020  89.686  3.3327 94.945  4.1614 -5.258774      5.331385  
1 1 1 2   19 17 o 50.628  1.7606 25.741  1.2462  23.595  2.2445  28.419  2.8020  48.315  2.3228 52.941  2.6464 -4.625950      3.521209  
1 1 1 2   19 18 o 51.578  2.6118 27.537  1.8331  28.367  4.3873  26.941  3.1487  51.944  4.2231 51.213  3.0742 0.7310944      5.223552  
1 1 1 2   19 19 o 34.029  1.7364 11.812  0.8282  12.672  1.8285  11.100  1.5140  35.103  2.6045 32.955  2.2971 2.147594       3.472747  
1 1 1 2   19 20 o 20.129  2.2343 4.3496  0.5654  4.4045  1.4772  4.3155  0.9159  19.806  3.8670 20.451  2.2393 -0.6443386     4.468556  
1 1 1 2   19 21 o 27.339  2.3374 8.1618  0.8773  8.5241  2.0524  7.8914  1.5322  27.537  3.7266 27.142  2.8225 0.3949890      4.674824  
1 1 1 2   19 22 o 18.451  1.7893 3.6994  0.4657  3.6529  0.8928  3.7502  0.9735  18.389  2.4276 18.514  2.6292 -0.1247940     3.578577  
1 1 1 2   19 23 o 21.224  4.8577 10.816  1.6894  11.365  3.8494  10.386  3.0108  19.791  7.3302 22.657  6.3764 -2.865585      9.715442  
1 1 1 2   19 24 f 6.8971  1.7125 0.5473  0.1910  0.6275  0.5637  0.5061  0.2889  7.2261  2.7726 6.5680  2.0107 0.6580739      3.424925  
1 1 1 2   20 0  o 202.350 2.8358 410.714 8.1099  401.839 15.807  420.065 16.654  200.117 3.9495 204.584 4.0703 -4.466324      5.671510  
1 1 1 2   20 1  o 51.864  1.6372 26.940  1.1995  27.239  2.3450  26.626  2.4556  52.161  2.2478 51.567  2.3810 0.5936050      3.274411  
1 1 1 2   20 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   20 3  o 191.945 2.5053 369.486 6.7988  363.939 13.365  375.228 13.838  190.485 3.5082 193.406 3.5775 -2.920273      5.010593  
1 1 1 2   20 4  o 143.140 1.4900 204.971 2.9617  203.752 5.3257  206.498 6.6720  142.678 1.8663 143.602 2.3231 -0.9230652     2.979925  
1 1 1 2   20 5  o 192.580 1.6491 370.928 4.3923  366.858 7.8044  376.168 10.046  191.412 2.0387 193.748 2.5926 -2.335999      3.298134  
1 1 1 2   20 6  o 216.460 1.8242 469.387 5.4628  466.473 9.7287  473.117 12.458  215.762 2.2545 217.158 2.8685 -1.395538      3.648423  
1 1 1 2   20 7  o 58.164  1.7110 33.224  1.2870  31.162  2.0331  36.781  3.5071  55.785  1.8222 60.542  2.8964 -4.757645      3.421914  
1 1 1 2   20 8  o 125.741 1.5808 158.756 2.7407  160.779 4.8737  156.156 6.2623  126.695 1.9234 124.788 2.5092 1.906387       3.161574  
1 1 1 2   20 9  o 170.392 2.0545 290.979 4.8890  283.845 8.8923  299.692 10.860  168.147 2.6442 172.637 3.1452 -4.490128      4.109050  
1 1 1 2   20 10 o 71.222  1.9573 50.309  1.8275  48.171  2.9488  53.793  4.8063  69.319  2.1270 73.126  3.2863 -3.806976      3.914554  
1 1 1 2   20 11 f 67.716  1.3287 46.193  1.2542  43.202  2.7129  48.764  2.3326  65.653  2.0661 69.779  1.6714 -4.125755      2.657497  
1 1 1 2   20 12 o 45.581  1.7340 20.909  1.1098  19.949  2.3415  21.775  2.1099  44.571  2.6268 46.591  2.2643 -2.020218      3.467963  
1 1 1 2   20 13 o 79.985  2.9101 64.614  3.2898  62.134  6.4104  67.229  6.7581  78.415  4.0875 81.556  4.1432 -3.140366      5.820133  
1 1 1 2   20 14 o 156.988 2.2291 248.443 4.9466  251.350 9.7672  245.460 10.023  157.942 3.0920 156.034 3.2117 1.908066       4.458187  
1 1 1 2   20 15 o 43.406  1.6510 18.907  0.9952  18.607  1.7850  19.285  2.2494  43.043  2.0735 43.770  2.5696 -0.7271347     3.301904  
1 1 1 2   20 16 o 36.969  1.3313 13.732  0.6958  13.361  1.3654  14.117  1.4189  36.462  1.8723 37.477  1.8930 -1.014889      2.662510  
1 1 1 2   20 17 o 55.536  2.4111 31.657  1.8893  29.036  3.7582  34.307  3.7993  53.170  3.5341 57.901  3.2808 -4.730484      4.822201  
1 1 1 2   20 18 o 25.034  1.6187 6.4159  0.5453  6.1481  1.3096  6.6070  0.9345  24.506  2.6720 25.562  1.8278 -1.056719      3.237377  
1 1 1 2   20 19 o 51.295  3.2154 28.889  2.2916  27.774  5.0273  29.823  4.2111  49.874  5.0400 52.715  3.9943 -2.840473      6.430813  
1 1 1 2   20 20 o 30.790  2.4702 10.262  1.0603  10.294  2.3396  10.236  1.9391  30.600  3.8228 30.980  3.1297 -0.3795586     4.940468  
1 1 1 2   20 21 o 20.519  1.8035 4.4953  0.5212  4.2079  1.0657  4.7704  1.0202  19.805  2.6905 21.234  2.4024 -1.428873      3.606978  
1 1 1 2   20 22 o 11.882  2.0626 1.7124  0.3362  1.1017  0.9804  2.0311  0.5116  9.8775  3.6911 13.887  1.8420 -4.009479      4.125168  
1 1 1 2   20 23 o 19.010  3.4863 6.0404  0.9534  5.6114  2.0177  6.4247  1.8075  17.487  5.3064 20.534  4.5232 -3.046885      6.972643  
1 1 1 2   21 0  o 33.925  1.8314 11.420  0.8640  12.557  1.9846  10.543  1.5301  35.402  2.8030 32.448  2.3578 2.953461       3.662802  
1 1 1 2   21 1  o 188.557 2.4378 356.440 6.4965  349.330 12.669  363.923 13.334  186.637 3.3940 190.478 3.5002 -3.841171      4.875518  
1 1 1 2   21 2  o 141.074 2.3529 199.640 4.6891  197.703 9.6026  201.488 9.1641  140.394 3.4199 141.754 3.2324 -1.360596      4.705732  
1 1 1 2   21 3  o 9.7679  1.4109 0.9881  0.1852  1.0003  0.4219  0.9785  0.3302  9.7998  2.2057 9.7360  1.7601 0.6376076E-01  2.821880  
1 1 1 2   21 4  o 140.682 1.5508 198.569 3.0191  200.974 5.4131  195.535 6.8265  141.675 1.9104 139.689 2.4434 1.986465       3.101618  
1 1 1 2   21 5  o 140.224 1.5922 197.463 3.1039  201.156 5.6470  192.956 6.8925  141.714 1.9924 138.733 2.4841 2.980927       3.184367  
1 1 1 2   21 6  o 86.602  1.6714 75.121  2.0313  74.474  3.7809  75.873  4.3899  86.213  2.1927 86.992  2.5232 -0.7784500     3.342852  
1 1 1 2   21 7  o 113.394 1.9553 128.996 3.1327  128.604 6.1090  129.408 6.4301  113.226 2.6977 113.561 2.8311 -0.3350754     3.910599  
1 1 1 2   21 8  o 198.243 1.6953 393.219 4.6526  385.605 8.2652  403.024 10.644  196.125 2.1071 200.360 2.6563 -4.234818      3.390568  
1 1 1 2   21 9  o 107.156 1.1060 114.318 1.5557  112.039 2.5304  117.955 4.0386  105.807 1.1958 108.505 1.8610 -2.697556      2.212061  
1 1 1 2   21 10 o 97.831  1.0510 96.021  1.4423  93.098  3.0798  98.596  2.7128  96.419  1.5971 99.244  1.3667 -2.825233      2.102057  
1 1 1 2   21 11 o 63.767  2.3176 41.024  2.0663  42.362  3.8476  39.471  4.4632  64.928  2.9630 62.606  3.5645 2.322292       4.635207  
1 1 1 2   21 12 o 120.724 2.4266 146.782 4.1429  146.562 8.2737  147.002 8.2980  120.634 3.4293 120.814 3.4342 -0.1794739     4.853203  
1 1 1 2   21 13 o 29.527  1.3357 8.7373  0.5575  8.4338  1.0915  9.0542  1.1396  29.004  1.8817 30.051  1.8961 -1.047247      2.671373  
1 1 1 2   21 14 o 57.046  1.7629 32.589  1.3542  33.321  3.3255  32.086  2.2845  57.537  2.8899 56.554  2.0198 0.9830322      3.525733  
1 1 1 2   21 15 o 19.733  1.5173 3.9105  0.4188  3.8481  0.7675  3.9853  0.9216  19.570  1.9609 19.897  2.3161 -0.3269501     3.034653  
1 1 1 2   21 16 o 18.626  1.4613 3.4946  0.3847  3.5813  0.7874  3.4118  0.7524  18.850  2.0885 18.401  2.0445 0.4484138      2.922602  
1 1 1 2   21 17 o 15.492  1.3484 2.4106  0.2941  2.1453  0.5498  2.7158  0.6326  14.581  1.8853 16.403  1.9282 -1.821209      2.696727  
1 1 1 2   21 18 o 41.373  2.1680 17.648  1.2572  18.201  2.7472  17.181  2.3179  41.872  3.2805 40.873  2.8355 0.9995308      4.336045  
1 1 1 2   21 19 o 19.222  2.0739 3.9173  0.4963  3.8757  1.3109  3.9427  0.7987  18.798  3.6157 19.647  2.0326 -0.8488846     4.147881  
1 1 1 2   21 20 o 27.264  1.9603 7.8753  0.7343  7.8694  1.6943  7.8798  1.2959  27.043  3.1327 27.485  2.3575 -0.4424877     3.920625  
1 1 1 2   21 21 o 27.586  3.7058 10.149  1.3267  8.7433  3.1555  11.170  2.2892  24.014  6.4371 31.157  3.6737 -7.142748      7.411676  
1 1 1 2   21 22 o 9.4201  1.9607 1.0325  0.2687  0.9981  0.7309  1.0525  0.4249  9.1986  3.2161 9.6417  2.2436 -0.4430656     3.921377  
1 1 1 2   21 23 o 7.3768  1.7385 0.6248  0.1982  0.8178  0.5383  0.5122  0.3138  8.0887  2.7661 6.6648  2.1067 1.423901       3.476975  
1 1 1 2   22 0  o 56.468  1.8861 31.747  1.3955  31.023  2.2632  32.912  3.6397  55.660  2.0330 57.275  3.1774 -1.614365      3.772127  
1 1 1 2   22 1  o 191.468 2.4795 368.057 6.7131  374.926 13.604  361.365 13.253  193.228 3.5203 189.708 3.4929 3.520599       4.959099  
1 1 1 2   22 2  o 50.205  2.0575 25.240  1.4576  24.157  2.7785  26.435  3.0662  49.079  2.8307 51.332  2.9867 -2.253220      4.114953  
1 1 1 2   22 3  o 84.063  3.0672 0.0000  0.0000  ?       ?       70.931  5.1568  ?       ?      84.063  3.0672 ?              ?         
1 1 1 2   22 4  o 175.882 2.0255 309.821 4.9129  305.890 8.6670  314.965 11.342  174.672 2.4809 177.092 3.2024 -2.420502      4.050961  
1 1 1 2   22 5  o 40.285  1.2945 16.252  0.6973  16.259  1.1696  16.242  1.7268  40.305  1.4510 40.264  2.1443 0.4066086E-01  2.589075  
1 1 1 2   22 6  o 178.657 1.5195 320.167 3.7640  322.772 6.7726  316.908 8.4732  179.518 1.8863 177.796 2.3828 1.721146       3.039098  
1 1 1 2   22 7  o 145.772 2.1313 213.155 4.3706  220.473 9.3859  206.778 8.1792  148.070 3.1694 143.474 2.8504 4.596512       4.262632  
1 1 1 2   22 8  o 150.105 2.1680 226.586 4.5040  225.500 10.214  227.443 8.0569  149.692 3.4115 150.519 2.6764 -0.8264008     4.336074  
1 1 1 2   22 9  o 20.332  1.2566 4.0754  0.3490  3.7258  0.5915  4.5785  0.8512  19.290  1.5331 21.374  1.9913 -2.084009      2.513107  
1 1 1 2   22 10 o 87.263  1.4714 75.695  1.4857  74.592  2.1741  78.076  4.6915  86.330  1.2592 88.196  2.6597 -1.865044      2.942725  
1 1 1 2   22 11 o 81.238  2.0366 66.156  2.2626  65.145  3.9195  67.536  5.3523  80.565  2.4325 81.910  3.2672 -1.344948      4.073274  
1 1 1 2   22 12 o 30.724  1.4639 9.4272  0.6337  8.5903  1.1878  10.384  1.3584  29.270  2.0291 32.178  2.1108 -2.908175      2.927861  
1 1 1 2   22 13 f 209.568 1.8669 442.992 4.9149  436.685 13.552  446.581 7.7115  208.092 3.2563 211.044 1.8270 -2.951797      3.733840  
1 1 1 2   22 14 o 92.427  2.4008 87.423  2.8131  82.471  7.5204  90.382  4.4943  90.045  4.1759 94.808  2.3702 -4.762695      4.801674  
1 1 1 2   22 15 f 22.602  1.4592 5.1620  0.4634  4.5278  0.9326  5.7883  0.9210  21.207  2.1988 23.997  1.9189 -2.790146      2.918367  
1 1 1 2   22 16 o 8.8118  1.4603 0.8161  0.1795  0.9469  0.3604  0.6864  0.3577  9.5195  1.9602 8.1041  2.1651 1.415430       2.920570  
1 1 1 2   22 17 o 41.930  1.9728 17.993  1.1269  17.901  1.9477  18.120  2.6740  41.956  2.3210 41.904  3.1906 0.5258560E-01  3.945561  
1 1 1 2   22 18 o 13.944  1.8820 1.9851  0.3266  2.2870  0.9210  1.8192  0.5060  14.510  3.2543 13.379  1.8911 1.131202       3.763928  
1 1 1 2   22 19 o 34.927  2.5508 13.253  1.2541  12.379  2.5698  14.087  2.4494  33.635  3.8202 36.220  3.3812 -2.585064      5.101646  
1 1 1 2   22 20 o 9.1178  1.9343 0.8487  0.2401  1.1093  0.7269  0.7202  0.3586  10.066  3.2088 8.1696  2.1609 1.896474       3.868609  
1 1 1 2   22 21 o 12.816  1.7232 1.8082  0.3002  1.6870  0.6614  1.9089  0.5496  12.180  2.7759 13.452  2.0426 -1.272158      3.446414  
1 1 1 2   22 22 o 11.818  1.9747 1.6511  0.3098  1.6885  0.8310  1.6288  0.4939  11.403  3.3945 12.234  2.0187 -0.8304663     3.949401  
1 1 1 2   22 23 o 17.024  2.7428 4.4478  0.6463  4.3019  1.5104  4.5570  1.1298  15.375  4.5762 18.673  3.0250 -3.298148      5.485640  
1 1 1 2   23 0  o 110.309 2.6619 122.438 4.1473  123.729 8.0908  121.080 8.5092  110.926 3.6469 109.693 3.8786 1.233528       5.323896  
1 1 1 2   23 1  o 111.299 2.6042 124.326 4.0888  118.388 7.7653  130.930 8.6361  108.516 3.5780 114.083 3.7850 -5.567245      5.208469  
1 1 1 2   23 2  o 95.146  1.4411 90.523  1.9328  94.153  4.0984  87.282  3.6580  96.942  2.1138 93.350  1.9593 3.591927       2.882194  
1 1 1 2   23 3  o 138.063 2.2127 190.895 4.1081  194.009 10.100  188.760 6.9245  138.914 3.6355 137.212 2.5233 1.701477       4.425341  
1 1 1 2   23 4  o 183.850 2.0120 339.916 5.0441  333.948 11.870  344.326 8.7716  182.350 3.2547 185.350 2.3662 -2.999268      4.023936  
1 1 1 2   23 5  o 41.542  1.3419 16.692  0.6748  15.476  1.0019  19.201  2.0674  39.324  1.2738 43.760  2.3622 -4.435379      2.683768  
1 1 1 2   23 6  o 59.913  1.2220 35.694  1.0026  34.214  1.7275  37.742  2.3893  58.457  1.4776 61.369  1.9467 -2.912472      2.443929  
1 1 1 2   23 7  o 50.489  1.5539 25.675  0.8755  25.858  1.2623  25.261  2.8574  50.830  1.2417 50.149  2.8489 0.6804428      3.107753  
1 1 1 2   23 8  o 25.981  1.3213 6.8034  0.4792  7.2510  0.8992  6.2928  1.0259  26.906  1.6710 25.056  2.0473 1.850601       2.642655  
1 1 1 2   23 9  o 37.799  1.3937 14.184  0.7307  13.181  1.2868  15.501  1.6911  36.276  1.7736 39.323  2.1502 -3.047432      2.787302  
1 1 1 2   23 10 o 65.765  1.8986 43.118  1.7256  40.927  3.0252  46.028  4.0166  63.866  2.3684 67.664  2.9681 -3.797977      3.797187  
1 1 1 2   23 11 o 108.645 1.9676 118.843 2.9729  116.097 6.5928  121.099 5.4143  107.445 3.0680 109.844 2.4645 -2.399521      3.935278  
1 1 1 2   23 12 o 40.631  1.5332 16.719  0.8461  17.548  1.4804  15.614  1.9748  41.841  1.7691 39.422  2.5047 2.419411       3.066460  
1 1 1 2   23 13 o 59.894  1.9550 36.072  1.6540  35.502  3.2040  36.680  3.4190  59.413  2.6964 60.374  2.8315 -0.9604645     3.909980  
1 1 1 2   23 14 o 47.236  1.8079 22.541  1.2035  21.382  2.4757  23.637  2.3418  46.032  2.6891 48.440  2.4172 -2.408298      3.615859  
1 1 1 2   23 15 o 56.291  2.4535 32.237  1.8916  31.542  3.2841  33.181  4.4612  55.740  2.9459 56.841  3.9243 -1.101177      4.906948  
1 1 1 2   23 16 o 70.404  3.4122 52.309  3.3926  51.068  6.5431  53.646  7.0458  69.635  4.6982 71.174  4.9497 -1.539291      6.824409  
1 1 1 2   23 17 o 58.848  3.5062 37.454  2.8459  38.470  6.5445  36.673  5.0358  58.971  5.5489 58.725  4.2876 0.2457924      7.012426  
1 1 1 2   23 18 o 9.9211  1.8540 1.0479  0.2768  0.6203  0.5650  1.4587  0.5427  8.1188  2.8287 11.723  2.3976 -3.604633      3.708076  
1 1 1 2   23 19 o 24.028  1.9439 6.1546  0.6418  5.3785  1.4042  6.8079  1.1820  22.436  3.1293 25.619  2.3069 -3.183592      3.887707  
1 1 1 2   23 20 o 17.385  1.7850 3.2098  0.4342  3.3730  0.9597  3.0749  0.7930  17.705  2.7103 17.065  2.3235 0.6397552      3.569978  
1 1 1 2   23 21 o 16.479  2.0181 2.8472  0.4247  4.4086  1.2373  2.0313  0.6466  19.511  3.1706 13.447  2.4976 6.064503       4.036236  
1 1 1 2   23 22 o 15.689  3.1384 3.7802  0.7174  3.1633  1.2771  4.5708  1.6367  14.531  4.1734 16.847  4.6884 -2.315611      6.276795  
1 1 1 2   23 23 o 7.0362  1.7029 0.6099  0.1981  0.7819  0.4779  0.4881  0.3385  7.6883  2.6061 6.3840  2.1928 1.304270       3.405865  
1 1 1 2   24 0  o 173.440 2.7434 305.327 6.4644  285.623 15.080  320.111 11.315  168.324 4.4795 178.555 3.1683 -10.23099      5.486746  
1 1 1 2   24 1  o 67.868  1.3642 45.990  1.2570  45.290  2.1485  46.978  3.0294  67.263  1.5971 68.472  2.2122 -1.209229      2.728455  
1 1 1 2   24 2  o 118.822 2.5007 142.541 4.1668  132.705 8.7591  151.465 7.9476  114.845 3.8134 122.799 3.2360 -7.954338      5.001410  
1 1 1 2   24 3  o 117.878 2.2782 139.237 3.7724  133.863 6.9942  145.530 8.1898  115.449 3.0291 120.307 3.4037 -4.857620      4.556404  
1 1 1 2   24 4  o 105.683 2.1896 112.641 3.1844  109.463 7.2839  115.110 5.6580  104.280 3.4925 107.087 2.6418 -2.806625      4.379108  
1 1 1 2   24 5  o 98.218  1.4879 94.891  1.6740  91.852  2.4216  101.696 5.4226  95.797  1.2639 100.640 2.6940 -4.843361      2.975794  
1 1 1 2   24 6  o 46.072  1.4602 20.016  0.6883  18.569  0.9280  24.171  2.6639  43.078  1.0771 49.066  2.7146 -5.987415      2.920492  
1 1 1 2   24 7  o 108.973 0.8326 118.829 1.2760  118.589 2.4045  119.102 2.7190  108.861 1.1044 109.086 1.2463 -0.2249374     1.665177  
1 1 1 2   24 8  o 94.214  1.3779 88.981  1.7930  89.251  3.1900  88.636  4.0943  94.400  1.6896 94.027  2.1772 0.3730774      2.755899  
1 1 1 2   24 9  o 32.822  1.3231 10.809  0.6120  11.127  1.1805  10.467  1.2707  33.327  1.7710 32.317  1.9661 1.010311       2.646144  
1 1 1 2   24 10 o 69.584  1.6581 48.546  1.6254  49.257  3.4399  47.908  3.0814  70.056  2.4551 69.112  2.2292 0.9439621      3.316186  
1 1 1 2   24 11 o 42.393  1.3459 17.968  0.7956  17.503  1.4393  18.542  1.7790  41.792  1.7219 42.995  2.0689 -1.203480      2.691707  
1 1 1 2   24 12 o 91.372  1.7534 83.850  2.2596  84.983  4.7394  82.817  4.3186  91.944  2.5773 90.800  2.3781 1.143875       3.506838  
1 1 1 2   24 13 o 78.879  2.1149 62.638  2.3236  61.138  4.1930  64.503  5.2118  77.893  2.6915 79.865  3.2629 -1.972061      4.229778  
1 1 1 2   24 14 o 55.956  1.7120 31.708  1.3355  33.116  2.4744  30.057  2.9014  57.359  2.1570 54.554  2.6592 2.805408       3.424029  
1 1 1 2   24 15 o 30.317  1.5371 9.2686  0.6551  9.0688  1.2245  9.4984  1.4088  29.984  2.0419 30.650  2.2982 -0.6665287     3.074285  
1 1 1 2   24 16 o 67.363  3.5478 48.656  3.3670  53.969  7.2189  44.012  6.3102  70.711  5.1045 64.015  4.9287 6.695946       7.095630  
1 1 1 2   24 17 o 38.623  2.1634 15.489  1.1793  15.853  2.4647  15.155  2.2611  39.010  3.1591 38.237  2.9567 0.7726974      4.326872  
1 1 1 2   24 18 o 16.677  1.5251 2.8648  0.3560  2.7935  0.7678  2.9266  0.6639  16.444  2.3346 16.910  1.9629 -0.4667969     3.050145  
1 1 1 2   24 19 o 28.037  1.9070 8.3007  0.7532  9.2506  1.6160  7.4715  1.4106  29.508  2.7383 26.566  2.6549 2.941996       3.813988  
1 1 1 2   24 20 o 12.763  1.8628 1.8333  0.3191  1.4795  0.7438  2.0993  0.5590  11.343  3.1617 14.182  1.9706 -2.838506      3.725531  
1 1 1 2   24 21 o 15.040  2.0004 2.6150  0.4144  3.2106  0.9209  2.1275  0.7536  16.732  2.7518 13.347  2.9042 3.384890       4.000806  
1 1 1 2   24 22 o 16.487  3.5604 5.3384  0.9198  5.4929  2.1575  5.2235  1.6032  15.276  5.5071 17.699  4.5141 -2.423154      7.120825  
1 1 1 2   25 0  o 61.732  1.1767 38.456  0.9115  39.218  1.4335  37.125  2.5028  62.602  1.1450 60.861  2.0562 1.741322       2.353486  
1 1 1 2   25 1  o 101.992 2.3525 104.661 3.3925  101.593 6.7545  107.756 6.8156  100.484 3.3610 103.500 3.2926 -3.015617      4.705002  
1 1 1 2   25 2  o 38.754  1.3690 15.024  0.7439  15.397  1.6222  14.708  1.3738  39.192  2.0696 38.317  1.7927 0.8756561      2.738069  
1 1 1 2   25 3  o 83.047  0.8764 68.843  0.9673  69.935  2.4387  68.125  1.6032  83.577  1.4589 82.516  0.9714 1.061272       1.752771  
1 1 1 2   25 4  o 104.945 2.0561 110.883 2.4315  110.016 7.8520  111.272 3.5222  104.485 3.7575 105.405 1.6708 -0.9197083     4.112193  
1 1 1 2   25 5  o 106.729 0.7088 115.109 0.6432  116.016 0.8276  111.949 2.8862  107.706 0.3842 105.752 1.3646 1.954483       1.417665  
1 1 1 2   25 6  o 112.575 1.5495 126.493 2.3219  129.986 5.8558  124.198 3.8474  113.800 2.5729 111.351 1.7276 2.448830       3.099069  
1 1 1 2   25 7  o 111.656 0.8265 123.332 1.0774  120.749 1.5823  128.842 3.3760  109.871 0.7201 113.442 1.4880 -3.570992      1.653076  
1 1 1 2   25 8  o 93.416  0.9385 87.192  1.2325  84.844  2.3000  89.903  2.6554  92.069  1.2490 94.763  1.4011 -2.694290      1.876991  
1 1 1 2   25 9  o 107.741 1.4798 114.096 1.9430  109.168 2.9238  123.857 5.7918  104.421 1.4000 111.061 2.6075 -6.639580      2.959554  
1 1 1 2   25 10 o 18.987  1.2262 3.5095  0.2910  3.2621  0.4437  3.9810  0.8456  18.052  1.2291 19.922  2.1222 -1.870104      2.452453  
1 1 1 2   25 11 o 79.091  2.3812 63.198  2.4331  63.458  3.9204  62.772  6.4133  79.469  2.4666 78.712  4.0739 0.7567902      4.762423  
1 1 1 2   25 12 o 127.317 2.9844 164.401 5.2090  166.265 12.192  163.010 9.0949  127.672 4.7746 126.963 3.5817 0.7098923      5.968728  
1 1 1 2   25 13 o 39.882  1.5267 15.835  0.8260  15.013  1.3951  17.029  2.0250  38.663  1.8042 41.101  2.4634 -2.437138      3.053467  
1 1 1 2   25 14 o 47.437  1.8302 22.768  1.2250  25.200  2.5332  20.491  2.3723  49.900  2.5382 44.975  2.6374 4.924858       3.660364  
1 1 1 2   25 15 o 35.629  1.7942 12.747  0.8923  11.306  1.5900  14.589  2.0333  33.395  2.3807 37.863  2.6851 -4.468620      3.588499  
1 1 1 2   25 16 o 35.981  1.7992 13.253  0.8983  13.406  1.6241  13.063  2.0102  36.303  2.2369 35.659  2.8187 0.6441879      3.598436  
1 1 1 2   25 17 o 18.833  1.6618 3.5783  0.4326  4.1213  1.0239  3.1811  0.7490  20.008  2.5588 17.658  2.1210 2.350384       3.323548  
1 1 1 2   25 18 o 12.113  1.7782 1.4754  0.2721  2.1263  0.7697  1.1196  0.4208  13.978  2.8520 10.247  2.1246 3.731514       3.556353  
1 1 1 2   25 19 o 16.147  1.6135 2.7334  0.3678  2.4941  0.7106  2.9901  0.7624  15.408  2.3061 16.887  2.2572 -1.479692      3.226951  
1 1 1 2   25 20 o 24.173  2.4675 6.8906  0.8395  7.2449  1.6368  6.5174  1.7236  25.036  3.2689 23.311  3.6970 1.724880       4.934931  
1 1 1 2   25 21 o 7.1974  1.4536 0.5857  0.1568  0.4986  0.3381  0.6610  0.2922  6.7202  2.1922 7.6747  1.9094 -0.9544954     2.907182  
1 1 1 2   25 22 o 12.492  2.0396 2.0439  0.3516  2.2044  0.7581  1.9050  0.6556  12.828  3.0044 12.155  2.7593 0.6732874      4.079237  
1 1 1 2   26 0  o 87.139  1.9729 81.546  1.8129  64.295  5.9024  89.194  2.6166  79.886  3.6942 94.393  1.3860 -14.50700      3.945706  
1 1 1 2   26 1  o 152.259 2.5320 233.150 5.4432  224.327 10.440  242.762 11.373  149.278 3.4967 155.240 3.6630 -5.962311      5.064056  
1 1 1 2   26 2  o 30.147  2.3859 8.9770  1.0002  7.3837  1.7527  11.095  2.3296  27.096  3.2342 33.198  3.5087 -6.101896      4.771890  
1 1 1 2   26 3  o 83.317  0.8797 69.432  1.0148  69.103  1.8114  69.852  2.3075  83.101  1.0899 83.533  1.3812 -0.4325638     1.759394  
1 1 1 2   26 4  o 31.860  3.2894 7.9085  0.8176  15.028  4.8204  6.4544  0.9846  38.341  6.2863 25.379  1.9398 12.96212       6.578773  
1 1 1 2   26 5  o 78.942  1.1884 62.765  1.2888  59.849  2.9437  65.035  2.2924  77.285  1.9045 80.600  1.4221 -3.314972      2.376822  
1 1 1 2   26 6  f 42.004  1.1907 17.647  0.6476  17.575  1.0422  17.765  1.7103  41.905  1.2435 42.103  2.0311 -0.1978035     2.381481  
1 1 1 2   26 7  o 37.867  1.3975 14.286  0.7227  13.816  1.2418  14.940  1.7289  37.139  1.6718 38.595  2.2398 -1.455154      2.794905  
1 1 1 2   26 8  o 43.879  1.6914 19.365  1.0438  18.528  2.1851  20.131  1.9986  42.959  2.5432 44.800  2.2306 -1.840607      3.382827  
1 1 1 2   26 9  o 109.824 1.6292 121.038 2.5301  120.632 5.1008  121.438 5.0202  109.637 2.3262 110.010 2.2817 -0.3727417     3.258465  
1 1 1 2   26 10 o 84.014  2.1912 71.102  2.4329  71.082  4.0185  71.132  6.1657  84.124  2.3884 83.903  3.6743 0.2217255      4.382360  
1 1 1 2   26 11 o 28.334  1.3392 8.0609  0.5352  8.3314  1.0417  7.7749  1.1010  28.827  1.8068 27.840  1.9773 0.9864407      2.678452  
1 1 1 2   26 12 o 56.072  1.8168 31.575  1.4281  30.202  2.6207  33.219  3.1382  54.768  2.3926 57.377  2.7347 -2.609871      3.633580  
1 1 1 2   26 13 o 18.159  1.3718 3.3028  0.3505  3.5521  0.7582  3.0884  0.6518  18.790  2.0177 17.528  1.8592 1.261253       2.743649  
1 1 1 2   26 14 o 10.861  1.5111 1.2337  0.2233  1.2681  0.4296  1.1965  0.4650  11.041  2.0207 10.681  2.2474 0.3603601      3.022239  
1 1 1 2   26 15 o 40.065  1.8698 16.351  1.0521  15.619  1.9465  17.211  2.2898  39.143  2.4864 40.987  2.7933 -1.844662      3.739629  
1 1 1 2   26 16 o 10.162  1.2613 1.0598  0.1751  1.0238  0.3189  1.1035  0.3884  10.065  1.5841 10.259  1.9632 -0.1935024     2.522592  
1 1 1 2   26 17 o 26.787  1.6180 7.4094  0.6115  7.9238  1.2169  6.8900  1.2290  27.756  2.1922 25.818  2.3802 1.937775       3.235912  
1 1 1 2   26 18 f 12.315  1.6343 1.5396  0.2415  1.8640  0.7277  1.3784  0.3615  13.001  2.8753 11.629  1.5542 1.372524       3.268503  
1 1 1 2   26 19 f 22.709  2.5823 5.9008  0.7481  6.2712  1.9178  5.6640  1.2266  22.517  4.4160 22.901  2.6779 -0.3836842     5.164517  
1 1 1 2   26 20 o 8.7425  1.5741 0.8549  0.1880  0.8458  0.4786  0.8608  0.3097  8.5982  2.5793 8.8868  1.8052 -0.2885847     3.148279  
1 1 1 2   26 21 o 13.628  2.4701 2.5005  0.4682  2.8066  1.1056  2.2756  0.8120  13.947  3.8428 13.310  3.1045 0.6370573      4.940141  
1 1 1 2   27 0  o 85.774  1.0012 71.517  0.8865  68.943  1.2119  78.528  3.3013  83.019  0.7299 88.530  1.8645 -5.510178      2.002306  
1 1 1 2   27 1  o 99.530  1.6684 99.213  2.3320  97.096  4.3370  101.676 5.0442  98.403  2.2037 100.657 2.5057 -2.253883      3.336879  
1 1 1 2   27 2  o 111.709 1.3551 119.847 1.3686  115.301 1.7738  135.203 5.9914  107.358 0.8261 116.060 2.5812 -8.702560      2.710132  
1 1 1 2   27 3  o 77.238  1.1095 59.141  1.1402  56.832  1.8759  62.718  2.9072  75.355  1.2447 79.122  1.8371 -3.766342      2.219083  
1 1 1 2   27 4  o 52.444  1.3178 27.753  0.9655  24.949  2.0338  30.288  1.8380  49.894  2.0382 54.994  1.6711 -5.100376      2.635687  
1 1 1 2   27 5  f 26.704  1.9430 7.3198  0.7040  6.0829  1.5710  8.3243  1.2757  24.595  3.1937 28.813  2.2138 -4.218410      3.885994  
1 1 1 2   27 6  o 62.076  2.4069 38.466  1.9284  40.213  5.1783  37.430  3.0727  63.090  4.1039 61.062  2.5161 2.028019       4.813827  
1 1 1 2   27 7  o 52.126  1.5816 26.984  1.0148  26.370  1.5487  28.152  2.9434  51.317  1.5090 52.935  2.7802 -1.618340      3.163286  
1 1 1 2   27 8  o 70.984  1.9813 51.250  1.7592  52.821  2.7707  48.519  4.8187  72.590  1.9084 69.378  3.4728 3.211807       3.962627  
1 1 1 2   27 9  o 82.226  1.9836 67.952  2.3045  71.136  4.7681  64.973  4.4600  84.083  2.8354 80.369  2.7747 3.713982       3.967155  
1 1 1 2   27 10 o 80.287  1.3318 63.849  1.3901  61.353  2.2233  68.014  3.7093  78.267  1.4203 82.307  2.2533 -4.040649      2.663634  
1 1 1 2   27 11 o 79.264  2.1862 63.531  2.2559  63.646  3.6636  63.347  5.8713  79.543  2.3029 78.985  3.7167 0.5589523      4.372343  
1 1 1 2   27 12 o 76.537  2.4265 59.799  2.5517  61.484  4.5331  57.629  5.8378  77.951  2.9076 75.123  3.8854 2.827911       4.852932  
1 1 1 2   27 13 o 22.318  1.5247 5.0238  0.4804  4.5757  0.9305  5.5020  0.9930  21.287  2.1856 23.349  2.1264 -2.061523      3.049360  
1 1 1 2   27 14 o 31.183  1.3258 9.8248  0.5791  9.9396  1.0771  9.6912  1.2523  31.404  1.7149 30.962  2.0223 0.4418697      2.651522  
1 1 1 2   27 15 o 7.9164  1.3562 0.6582  0.1495  0.6371  0.2778  0.6827  0.3239  7.7839  1.8158 8.0489  2.0149 -0.2650800     2.712364  
1 1 1 2   27 16 o 15.955  1.2114 2.6187  0.2671  3.0491  0.5110  2.1474  0.5597  17.377  1.4704 14.533  1.9256 2.844002       2.422832  
1 1 1 2   27 17 o 18.135  1.3318 3.3586  0.3407  3.6174  0.7223  3.1275  0.6448  18.786  1.9224 17.485  1.8438 1.301338       2.663674  
1 1 1 2   27 18 o 7.2815  1.8298 0.4457  0.1724  0.6436  0.7481  0.3865  0.2240  8.5032  3.2137 6.0598  1.7504 2.443341       3.659520  
1 1 1 2   27 19 o 14.714  1.3197 2.2663  0.2721  2.7430  0.5740  1.8367  0.5174  16.218  1.7697 13.210  1.9583 3.007957       2.639465  
1 1 1 2   27 20 o 13.119  2.0160 1.9169  0.3392  3.0604  0.9533  1.2853  0.5266  15.780  3.1317 10.458  2.5394 5.322515       4.031924  
1 1 1 2   27 21 o 8.6902  1.9716 0.9742  0.2720  0.9745  0.6518  0.9740  0.4669  8.5587  3.0327 8.8217  2.5202 -0.2630215     3.943165  
1 1 1 2   28 0  o 227.666 6.8389 470.004 12.487  690.286 66.119  418.718 15.394  251.474 13.146 203.858 3.7757 47.61595       13.67775  
1 1 1 2   28 1  o 38.927  1.5566 15.193  0.8560  16.264  1.7406  14.156  1.6843  40.279  2.1606 37.575  2.2412 2.703945       3.113123  
1 1 1 2   28 2  o 180.414 2.3808 0.0000  0.0000  ?       ?       326.481 8.5907  ?       ?      180.414 2.3808 ?              ?         
1 1 1 2   28 3  o 34.112  2.1388 11.811  0.9803  11.057  2.3473  12.353  1.6833  33.135  3.5419 35.090  2.3985 -1.954720      4.277666  
1 1 1 2   28 4  o 43.362  1.6597 18.911  1.0034  18.381  2.2008  19.355  1.8443  42.787  2.5718 43.936  2.0988 -1.149223      3.319499  
1 1 1 2   28 5  o 61.819  2.6122 35.455  1.7654  46.668  6.4427  31.222  2.4317  67.844  4.7482 55.795  2.1792 12.04851       5.224394  
1 1 1 2   28 6  o 115.245 2.1818 133.857 3.4410  131.617 8.0238  135.539 6.0247  114.302 3.5099 116.187 2.5927 -1.884644      4.363612  
1 1 1 2   28 7  o 113.746 1.5085 130.046 2.2752  131.047 3.7827  128.536 5.7093  114.367 1.6537 113.124 2.5235 1.243416       3.017081  
1 1 1 2   28 8  o 42.946  1.5264 18.256  0.8890  17.037  1.4944  20.047  2.1947  41.223  1.8125 44.670  2.4566 -3.446587      3.052863  
1 1 1 2   28 9  o 70.467  1.2303 49.833  1.2157  50.591  2.2737  48.963  2.6127  71.056  1.5999 69.878  1.8695 1.178291       2.460637  
1 1 1 2   28 10 o 26.570  1.5074 7.0492  0.5617  6.5037  1.0253  7.7103  1.2423  25.447  2.0145 27.693  2.2430 -2.245905      3.014810  
1 1 1 2   28 11 f 35.450  1.5925 12.647  0.7945  12.520  1.4988  12.790  1.6907  35.274  2.1245 35.626  2.3728 -0.3523483     3.184941  
1 1 1 2   28 12 o 65.632  2.8648 44.414  2.6586  45.685  5.3833  43.174  5.2526  66.563  4.0438 64.701  4.0592 1.862389       5.729689  
1 1 1 2   28 13 o 32.415  1.4652 10.629  0.6684  10.899  1.2768  10.331  1.4026  32.869  1.9423 31.961  2.1942 0.9073505      2.930331  
1 1 1 2   28 14 o 57.233  3.0821 35.146  2.4186  37.555  4.3663  32.155  5.4218  59.969  3.6405 54.498  4.9743 5.470955       6.164150  
1 1 1 2   28 15 o 20.957  1.2015 4.4905  0.3498  4.8905  0.6538  4.0305  0.7520  22.002  1.4858 19.912  1.8885 2.090218       2.402909  
1 1 1 2   28 16 o 31.257  2.0750 10.300  0.9136  10.496  1.7538  10.087  1.9071  31.653  2.7704 30.861  3.0898 0.7920551      4.149944  
1 1 1 2   28 17 o 8.7581  1.3569 0.8198  0.1632  0.8495  0.3141  0.7878  0.3398  8.9451  1.8188 8.5710  2.0140 0.3740673      2.713708  
1 1 1 2   28 18 o 11.989  2.1037 1.5938  0.3317  1.7798  0.9049  1.4862  0.5236  12.308  3.5060 11.669  2.3260 0.6391325      4.207401  
1 1 1 2   28 19 o 11.829  2.0650 1.6598  0.3403  1.5492  0.7799  1.7454  0.6036  11.266  3.2698 12.393  2.5230 -1.126761      4.130021  
1 1 1 2   28 20 o 10.977  1.8382 1.4127  0.2743  1.8391  0.6632  1.1120  0.4677  12.266  2.7689 9.6872  2.4186 2.579256       3.676468  
1 1 1 2   28 21 o 11.887  2.5670 2.3213  0.4753  2.3162  1.1384  2.3248  0.8159  11.124  4.0014 12.650  3.2168 -1.525683      5.134074  
1 1 1 2   29 0  o 48.929  1.2642 23.900  0.8616  23.138  1.5506  24.852  1.9391  48.064  1.6130 49.794  1.9471 -1.730247      2.528431  
1 1 1 2   29 1  o 18.079  1.6751 2.4672  0.2771  5.2157  1.4084  1.7941  0.3449  22.771  3.0926 13.388  1.2881 9.383257       3.350139  
1 1 1 2   29 2  o 119.125 2.1566 142.328 3.4641  144.974 8.4705  140.497 5.8611  119.943 3.5310 118.307 2.4771 1.636047       4.313250  
1 1 1 2   29 3  o 66.436  4.5167 45.965  2.1195  44.034  11.447  46.404  2.6012  64.828  8.8289 68.044  1.9114 -3.215744      9.033462  
1 1 1 2   29 4  o 18.199  1.4133 3.3582  0.3571  2.9054  0.7574  3.7622  0.6756  17.020  2.2251 19.379  1.7432 -2.358677      2.826687  
1 1 1 2   29 5  o 103.510 1.3880 0.0000  0.0000  ?       ?       107.277 2.8735  ?       ?      103.510 1.3880 ?              ?         
1 1 1 2   29 6  o 67.375  3.1640 0.0000  0.0000  ?       ?       45.725  4.2634  ?       ?      67.375  3.1640 ?              ?         
1 1 1 2   29 7  o 59.558  1.4740 36.313  0.7786  36.947  1.0192  34.261  3.2981  60.767  0.8386 58.349  2.8262 2.418514       2.948012  
1 1 1 2   29 8  o 38.445  1.6372 14.851  0.8860  15.006  1.6849  14.679  1.8687  38.666  2.1788 38.224  2.4444 0.4422188      3.274478  
1 1 1 2   29 9  o 35.448  1.8912 12.341  0.8870  11.189  1.4282  14.227  2.3407  33.370  2.1400 37.526  3.1188 -4.155918      3.782375  
1 1 1 2   29 10 o 119.508 1.9410 144.266 3.2743  143.765 6.3175  144.806 6.7971  119.335 2.6470 119.681 2.8397 -0.3458328     3.882029  
1 1 1 2   29 11 o 22.343  1.4573 5.0455  0.4545  5.2126  0.8416  4.8494  0.9881  22.763  1.8485 21.924  2.2535 0.8390789      2.914696  
1 1 1 2   29 12 o 52.077  2.3882 27.910  1.7470  29.945  3.3793  25.732  3.6166  54.143  3.1207 50.010  3.6159 4.132919       4.776364  
1 1 1 2   29 13 o 29.506  1.5747 8.8947  0.6509  9.8290  1.2630  7.9013  1.3430  31.153  2.0271 27.859  2.4104 3.293941       3.149466  
1 1 1 2   29 14 o 13.927  1.2162 1.9761  0.2358  2.4390  0.4833  1.5350  0.4605  15.546  1.5543 12.308  1.8709 3.237988       2.432311  
1 1 1 2   29 15 f 28.236  1.5909 8.1996  0.6130  8.3649  1.0722  7.9789  1.4314  28.676  1.8695 27.796  2.5747 0.8798332      3.181848  
1 1 1 2   29 16 o 29.710  1.9347 9.2887  0.8118  9.3652  1.5823  9.2080  1.6670  29.882  2.6475 29.537  2.8218 0.3451424      3.869349  
1 1 1 2   29 17 o 13.712  1.2580 1.9375  0.2436  1.9149  0.4999  1.9590  0.4752  13.621  1.8350 13.803  1.7214 -0.1818790     2.516013  
1 1 1 2   29 18 o 24.415  2.0152 6.5443  0.6876  7.9512  1.5581  5.4331  1.2307  26.670  2.9211 22.159  2.7770 4.511326       4.030452  
1 1 1 2   29 19 o 10.649  1.9422 1.3593  0.2974  1.1016  0.5848  1.6259  0.6052  9.5560  2.8483 11.742  2.6411 -2.185703      3.884318  
1 1 1 2   29 20 o 16.915  3.5564 5.8828  0.9634  5.6366  2.3149  6.0583  1.6503  14.528  5.6080 19.301  4.3752 -4.773204      7.112833  
1 1 1 2   30 0  o 113.895 2.6243 130.258 5.9778  130.258 5.9778  ?       ?       113.895 2.6243 ?       ?      ?              ?         
1 1 1 2   30 1  o 40.317  1.0069 16.265  0.5738  15.638  1.1196  16.923  1.1770  39.521  1.4165 41.112  1.4314 -1.590893      2.013786  
1 1 1 2   30 2  o 115.728 2.1418 0.0000  0.0000  ?       ?       134.315 4.9574  ?       ?      115.728 2.1418 ?              ?         
1 1 1 2   30 3  o 76.811  0.8306 0.0000  0.0000  ?       ?       59.027  1.2760  ?       ?      76.811  0.8306 ?              ?         
1 1 1 2   30 4  o 94.806  1.4601 0.0000  0.0000  ?       ?       90.022  2.7685  ?       ?      94.806  1.4601 ?              ?         
1 1 1 2   30 5  o 72.689  2.4110 0.0000  0.0000  ?       ?       53.073  3.5051  ?       ?      72.689  2.4110 ?              ?         
1 1 1 2   30 6  o 104.525 2.2803 0.0000  0.0000  ?       ?       109.708 4.7670  ?       ?      104.525 2.2803 ?              ?         
1 1 1 2   30 7  o 50.953  3.2082 0.0000  0.0000  ?       ?       26.181  3.2693  ?       ?      50.953  3.2082 ?              ?         
1 1 1 2   30 8  o 19.362  1.3312 3.7054  0.3588  3.1753  0.6318  4.4022  0.8305  17.788  1.7760 20.936  1.9833 -3.147547      2.662308  
1 1 1 2   30 9  o 25.456  1.4926 6.5213  0.5360  6.5709  1.0338  6.4678  1.1132  25.563  2.0222 25.349  2.1959 0.2138729      2.985140  
1 1 1 2   30 10 o 33.451  1.7164 11.304  0.8108  11.387  1.5772  11.216  1.6686  33.588  2.3478 33.314  2.5043 0.2744865      3.432754  
1 1 1 2   30 11 o 46.281  1.9751 21.830  1.2470  22.125  2.1729  21.432  2.9263  46.767  2.3231 45.795  3.1950 0.9716682      3.950283  
1 1 1 2   30 12 f 55.264  2.6361 31.825  2.0120  32.310  3.6046  31.213  4.5537  56.013  3.2176 54.516  4.1765 1.497562       5.272235  
1 1 1 2   30 13 o 46.644  3.0197 22.864  1.9537  20.601  3.4259  25.867  4.5466  44.242  3.8718 49.047  4.6349 -4.805668      6.039301  
1 1 1 2   30 14 o 34.569  1.9691 12.385  0.9495  12.540  1.7439  12.199  2.0842  34.923  2.4967 34.216  3.0457 0.7073517      3.938252  
1 1 1 2   30 15 o 27.779  1.7718 8.0656  0.6914  9.0876  1.3816  7.0419  1.3840  29.621  2.3321 25.937  2.6680 3.684076       3.543547  
1 1 1 2   30 16 o 5.3103  1.2493 0.2746  0.1096  0.3159  0.2310  0.2374  0.2085  5.6064  1.8111 5.0142  1.7213 0.5921688      2.498559  
1 1 1 2   30 17 o 4.9846  1.2494 0.2257  0.1108  0.2584  0.2160  0.1912  0.2275  5.1625  1.7520 4.8068  1.7818 0.3557429      2.498850  
1 1 1 2   30 18 o 10.156  1.5328 1.1512  0.2139  1.3002  0.4343  1.0066  0.4215  10.859  2.0739 9.4525  2.2576 1.406882       3.065577  
1 1 1 2   30 19 o 9.5671  1.8946 1.0528  0.2400  1.4001  0.7151  0.8773  0.3612  10.387  3.1605 8.7469  2.0904 1.640419       3.789228  
1 1 1 2   30 20 o 6.3469  1.4535 0.4672  0.1558  0.3027  0.3595  0.5930  0.2751  5.6018  2.1999 7.0920  1.9003 -1.490263      2.907020  
1 1 1 2   31 0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   31 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   31 2  o 68.101  0.6111 0.0000  0.0000  ?       ?       46.390  0.8323  ?       ?      68.101  0.6111 ?              ?         
1 1 1 2   31 3  o 156.586 2.3022 0.0000  0.0000  ?       ?       246.216 7.2098  ?       ?      156.586 2.3022 ?              ?         
1 1 1 2   31 4  o 99.291  0.7241 0.0000  0.0000  ?       ?       98.629  1.4379  ?       ?      99.291  0.7241 ?              ?         
1 1 1 2   31 5  o 89.558  2.4362 0.0000  0.0000  ?       ?       80.580  4.3636  ?       ?      89.558  2.4362 ?              ?         
1 1 1 2   31 6  o 65.219  1.9355 0.0000  0.0000  ?       ?       42.686  2.5246  ?       ?      65.219  1.9355 ?              ?         
1 1 1 2   31 7  o 39.256  2.0760 0.0000  0.0000  ?       ?       15.490  1.6299  ?       ?      39.256  2.0760 ?              ?         
1 1 1 2   31 8  o 10.466  1.6530 0.0000  0.0000  ?       ?       1.0995  0.3460  ?       ?      10.466  1.6530 ?              ?         
1 1 1 2   31 9  o 25.112  1.6052 6.3759  0.5655  5.2615  1.0941  7.5681  1.1705  22.824  2.3968 27.401  2.1358 -4.577547      3.210349  
1 1 1 2   31 10 o 44.889  1.9478 20.326  1.2223  18.782  2.2033  22.250  2.7451  43.037  2.5598 46.741  2.9365 -3.703781      3.895581  
1 1 1 2   31 11 o 28.039  1.5311 7.9645  0.6070  8.0616  1.2048  7.8659  1.2232  28.216  2.1350 27.861  2.1952 0.3545990      3.062248  
1 1 1 2   31 12 o 35.106  1.8598 12.658  0.8818  12.860  1.5129  12.375  2.1139  35.585  2.1258 34.628  3.0524 0.9574242      3.719677  
1 1 1 2   31 13 o 50.417  2.6935 27.231  1.8936  28.102  3.5085  26.209  4.1140  51.626  3.3980 49.209  4.1802 2.416870       5.387039  
1 1 1 2   31 14 o 20.057  1.3343 4.0471  0.3665  3.6846  0.6241  4.5626  0.8877  19.039  1.6391 21.076  2.1059 -2.036415      2.668601  
1 1 1 2   31 15 o 7.1065  1.3359 0.5399  0.1455  0.7522  0.2586  0.2670  0.3325  8.4606  1.5868 5.7524  2.1495 2.708202       2.671758  
1 1 1 2   31 16 o 22.079  2.1434 5.3660  0.6626  5.8417  1.2799  4.8554  1.3738  23.269  2.7502 20.889  3.2883 2.380510       4.286809  
1 1 1 2   31 17 o 18.148  1.6254 3.5311  0.4072  3.3850  0.7166  3.7233  0.9429  17.874  2.0045 18.423  2.5591 -0.5487633     3.250709  
1 1 1 2   31 18 o 4.7762  1.2436 0.2007  0.1118  0.1440  0.2225  0.2581  0.2246  4.4421  1.7337 5.1102  1.7834 -0.6680875     2.487206  
1 1 1 2   31 19 o 12.283  2.0414 1.9532  0.3154  1.9631  0.4713  1.9330  0.9538  13.357  1.7642 11.210  3.6820 2.146791       4.082810  
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  o 85.151  1.0530 0.0000  0.0000  ?       ?       72.574  1.7933  ?       ?      85.151  1.0530 ?              ?         
1 1 1 2   32 4  o 51.987  2.1063 0.0000  0.0000  ?       ?       27.142  2.1900  ?       ?      51.987  2.1063 ?              ?         
1 1 1 2   32 5  o 61.543  1.9414 0.0000  0.0000  ?       ?       38.039  2.3895  ?       ?      61.543  1.9414 ?              ?         
1 1 1 2   32 6  o 19.675  1.9280 0.0000  0.0000  ?       ?       3.8902  0.7587  ?       ?      19.675  1.9280 ?              ?         
1 1 1 2   32 7  o 110.515 2.4268 0.0000  0.0000  ?       ?       123.161 5.3639  ?       ?      110.515 2.4268 ?              ?         
1 1 1 2   32 8  o 10.578  1.3876 0.0000  0.0000  ?       ?       1.1230  0.2935  ?       ?      10.578  1.3876 ?              ?         
1 1 1 2   32 9  o 59.678  1.9660 40.460  0.8119  43.035  1.0095  29.875  4.1486  65.559  0.7699 53.797  3.8558 11.76178       3.931901  
1 1 1 2   32 10 o 49.431  2.0273 25.937  1.3034  29.873  2.2456  20.492  3.1067  54.337  2.0664 44.526  3.4886 9.810787       4.054700  
1 1 1 2   32 11 o 61.550  3.0098 40.312  2.6052  41.994  5.0049  38.487  5.4333  63.130  3.9640 59.970  4.5301 3.160110       6.019539  
1 1 1 2   32 12 o 44.038  2.2650 20.263  1.3947  19.783  2.5528  20.841  3.0745  43.629  2.9255 44.448  3.4586 -0.8188934     4.529953  
1 1 1 2   32 13 o 26.301  1.6731 7.1027  0.6094  6.8829  1.0816  7.3864  1.3960  25.925  2.0860 26.677  2.6164 -0.7522564     3.346163  
1 1 1 2   32 14 o 37.915  2.8189 16.039  1.4957  17.103  2.8551  14.869  3.1413  39.586  3.6062 36.243  4.3336 3.342896       5.637817  
1 1 1 2   32 15 o 30.737  2.3429 10.408  1.0098  10.348  1.8833  10.477  2.1773  30.859  3.0514 30.616  3.5560 0.2432632      4.685725  
1 1 1 2   32 16 o 24.931  2.2158 6.9464  0.7698  6.9050  1.4074  6.9963  1.6994  25.114  2.8019 24.748  3.4334 0.3659134      4.431558  
1 1 1 2   32 17 o 16.466  1.7089 3.0012  0.3949  3.1709  0.8607  2.8573  0.7298  16.792  2.5630 16.139  2.2610 0.6526527      3.417770  
1 1 1 2   32 18 o 15.838  2.1201 3.1328  0.4569  3.4288  0.9528  2.8600  0.8780  16.588  2.9804 15.089  3.0161 1.498752       4.240288  
1 1 1 2   32 19 o 10.295  1.8776 1.3831  0.2690  1.2210  0.4647  1.6059  0.6386  9.8270  2.3849 10.764  2.9006 -0.9365673     3.755186  
1 1 1 2   33 0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   33 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   33 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   33 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   33 4  o 100.245 2.5517 0.0000  0.0000  ?       ?       101.365 5.1159  ?       ?      100.245 2.5517 ?              ?         
1 1 1 2   33 5  o 108.627 2.4929 0.0000  0.0000  ?       ?       119.026 5.4160  ?       ?      108.627 2.4929 ?              ?         
1 1 1 2   33 6  o 152.429 1.1322 0.0000  0.0000  ?       ?       232.835 3.4517  ?       ?      152.429 1.1322 ?              ?         
1 1 1 2   33 7  o 13.249  1.7789 0.0000  0.0000  ?       ?       1.7668  0.4714  ?       ?      13.249  1.7789 ?              ?         
1 1 1 2   33 8  o 6.6165  1.4892 0.0000  0.0000  ?       ?       0.4575  0.1923  ?       ?      6.6165  1.4892 ?              ?         
1 1 1 2   33 9  o 34.855  3.0615 0.0000  0.0000  ?       ?       12.476  2.1342  ?       ?      34.855  3.0615 ?              ?         
1 1 1 2   33 10 o 54.626  2.3162 32.143  1.6308  36.951  2.7847  25.349  3.9354  60.239  2.3114 49.013  4.0146 11.22610       4.632468  
1 1 1 2   33 11 o 37.027  2.0874 14.078  1.0725  12.753  1.8830  15.830  2.4915  35.151  2.6785 38.903  3.2022 -3.751915      4.174733  
1 1 1 2   33 12 o 15.795  1.1481 2.4066  0.2415  1.9331  0.3845  3.2061  0.6491  13.835  1.3894 17.754  1.8281 -3.919001      2.296221  
1 1 1 2   33 13 o 23.496  1.9446 5.8128  0.6427  6.0013  1.2312  5.6068  1.3447  23.968  2.5685 23.023  2.9204 0.9449425      3.889193  
1 1 1 2   33 14 o 11.360  0.9948 1.3134  0.1597  1.3542  0.3184  1.2724  0.3205  11.540  1.3797 11.179  1.4335 0.3611965      1.989604  
1 1 1 2   33 15 o 18.392  1.4128 3.5574  0.3629  3.9062  0.6949  3.1761  0.7595  19.420  1.7892 17.364  2.1870 2.056059       2.825603  
1 1 1 2   33 16 o 22.716  2.1538 5.9413  0.6890  6.2529  1.3468  5.6149  1.4108  23.496  2.8660 21.935  3.2159 1.561060       4.307677  
1 1 1 2   33 17 o 11.434  1.3298 1.4369  0.2066  1.4996  0.3834  1.3637  0.4479  11.889  1.6126 10.979  2.1151 0.9097738      2.659671  
1 1 1 2   33 18 o 9.0619  1.6059 0.9714  0.1985  0.8458  0.3335  1.1560  0.4901  8.5129  1.9920 9.6109  2.5193 -1.098048      3.211713  
1 1 1 2   34 0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   34 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   34 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   34 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   34 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   34 5  o 19.586  2.3823 0.0000  0.0000  ?       ?       3.8799  0.9332  ?       ?      19.586  2.3823 ?              ?         
1 1 1 2   34 6  o 15.691  2.0352 0.0000  0.0000  ?       ?       2.4840  0.6387  ?       ?      15.691  2.0352 ?              ?         
1 1 1 2   34 7  o 82.806  3.6328 0.0000  0.0000  ?       ?       70.800  6.0163  ?       ?      82.806  3.6328 ?              ?         
1 1 1 2   34 8  o 20.134  2.0840 0.0000  0.0000  ?       ?       4.1084  0.8392  ?       ?      20.134  2.0840 ?              ?         
1 1 1 2   34 9  o 28.021  2.2417 0.0000  0.0000  ?       ?       7.9886  1.2563  ?       ?      28.021  2.2417 ?              ?         
1 1 1 2   34 10 o 37.585  3.3707 0.0000  0.0000  ?       ?       14.863  2.5338  ?       ?      37.585  3.3707 ?              ?         
1 1 1 2   34 11 o 16.822  1.2862 2.6389  0.2637  2.1445  0.3839  3.7238  0.8426  14.581  1.3165 19.064  2.2100 -4.483088      2.572462  
1 1 1 2   34 12 o 39.227  3.6484 18.116  2.0214  19.486  4.1506  16.815  3.9406  40.748  5.0930 37.706  5.2254 3.041721       7.296798  
1 1 1 2   34 13 o 30.409  2.2703 10.053  0.9761  9.8233  1.9183  10.291  1.9873  30.071  3.1896 30.747  3.2318 -0.6754284     4.540683  
1 1 1 2   34 14 o 32.649  3.9315 13.936  1.6554  12.514  2.7231  16.140  4.2220  32.365  4.2069 32.933  6.6428 -0.5675430     7.862904  
1 1 1 2   34 15 o 22.351  2.1523 5.6978  0.6771  6.0077  1.3199  5.3713  1.3904  23.143  2.8516 21.559  3.2246 1.583706       4.304615  
1 1 1 2   34 16 o 11.392  1.5091 1.4421  0.2323  1.6814  0.5175  1.2471  0.4216  12.223  2.1965 10.560  2.0700 1.663484       3.018219  
1 1 1 2   34 17 o 7.1575  1.2520 0.5824  0.1262  0.6270  0.2417  0.5338  0.2640  7.4854  1.6585 6.8296  1.8759 0.6558299      2.503955  
1 1 1 2   35 0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   35 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   35 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   35 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   35 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   35 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   35 6  o 48.243  1.6933 0.0000  0.0000  ?       ?       23.465  1.6338  ?       ?      48.243  1.6933 ?              ?         
1 1 1 2   35 7  o 14.259  1.4415 0.0000  0.0000  ?       ?       2.0471  0.4111  ?       ?      14.259  1.4415 ?              ?         
1 1 1 2   35 8  o 9.5791  1.5383 0.0000  0.0000  ?       ?       0.9254  0.2947  ?       ?      9.5791  1.5383 ?              ?         
1 1 1 2   35 9  o 15.704  1.6120 0.0000  0.0000  ?       ?       2.4963  0.5063  ?       ?      15.704  1.6120 ?              ?         
1 1 1 2   35 10 o 38.578  4.6113 0.0000  0.0000  ?       ?       16.553  3.5579  ?       ?      38.578  4.6113 ?              ?         
1 1 1 2   35 11 o 33.445  3.8419 0.0000  0.0000  ?       ?       12.290  2.5699  ?       ?      33.445  3.8419 ?              ?         
1 1 1 2   35 12 o 29.247  2.4396 9.3966  0.9186  9.4335  1.4898  9.3372  2.3961  29.954  2.4868 28.539  4.1980 1.415062       4.879243  
1 1 1 2   35 13 o 11.315  1.2115 1.3306  0.1765  1.3021  0.2915  1.3743  0.4474  11.312  1.2883 11.318  2.0522 -0.5601883E-02 2.423083  
1 1 1 2   35 14 o 13.998  1.3142 2.0444  0.2491  1.9995  0.4246  2.1081  0.6027  13.917  1.5254 14.078  2.1405 -0.1608753     2.628423  
1 1 1 2   35 15 o 11.840  1.4598 1.5669  0.2280  1.7437  0.4072  1.3419  0.5180  12.894  1.5792 10.787  2.4556 2.106937       2.919544  
1 1 1 2   35 16 o 13.790  2.8372 2.7867  0.5872  2.0574  1.0546  3.7032  1.3251  11.829  3.8716 15.750  4.1485 -3.920650      5.674443  
1 1 1 2   35 17 o 4.3468  1.6565 0.0000  0.0000  ?       ?       0.1658  0.2001  ?       ?      4.3468  1.6565 ?              ?         
1 1 1 2   36 0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   36 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   36 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   36 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   36 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   36 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   36 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   36 7  o 14.523  1.6348 0.0000  0.0000  ?       ?       2.1328  0.4749  ?       ?      14.523  1.6348 ?              ?         
1 1 1 2   36 8  o 45.659  2.3276 0.0000  0.0000  ?       ?       21.359  2.1255  ?       ?      45.659  2.3276 ?              ?         
1 1 1 2   36 9  o 41.672  5.5349 0.0000  0.0000  ?       ?       20.458  4.6130  ?       ?      41.672  5.5349 ?              ?         
1 1 1 2   36 10 o 12.101  1.6641 0.0000  0.0000  ?       ?       1.4918  0.4027  ?       ?      12.101  1.6641 ?              ?         
1 1 1 2   36 11 o 30.421  3.7203 0.0000  0.0000  ?       ?       10.326  2.2636  ?       ?      30.421  3.7203 ?              ?         
1 1 1 2   36 12 o 37.658  6.0314 0.0000  0.0000  ?       ?       19.547  4.5427  ?       ?      37.658  6.0314 ?              ?         
1 1 1 2   36 13 o 10.682  1.3116 1.0595  0.1724  0.6809  0.2510  1.8898  0.5504  7.9810  1.6287 13.384  2.0564 -5.402801      2.623255  
1 1 1 2   36 14 o 13.673  1.7987 2.1395  0.3317  1.9237  0.7341  2.3173  0.6049  12.689  2.9468 14.658  2.0635 -1.968719      3.597465  
1 1 1 2   36 15 o 5.9594  1.0972 0.3906  0.0938  0.4368  0.1783  0.3393  0.1980  6.3353  1.4398 5.5835  1.6560 0.7518387      2.194421  
1 1 1 2   36 16 o 11.469  2.2815 0.0000  0.0000  ?       ?       1.5734  0.5047  ?       ?      11.469  2.2815 ?              ?         
1 1 1 2   37 0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   37 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   37 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   37 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   37 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   37 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   37 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   37 7  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   37 8  o 8.7372  1.5683 0.0000  0.0000  ?       ?       0.7983  0.2641  ?       ?      8.7372  1.5683 ?              ?         
1 1 1 2   37 9  o 14.033  1.6546 0.0000  0.0000  ?       ?       2.0072  0.4644  ?       ?      14.033  1.6546 ?              ?         
1 1 1 2   37 10 f 4.1754  1.4541 0.0000  0.0000  ?       ?       0.1594  0.1493  ?       ?      4.1754  1.4541 ?              ?         
1 1 1 2   37 11 o 9.0103  2.0412 0.0000  0.0000  ?       ?       0.8787  0.3594  ?       ?      9.0103  2.0412 ?              ?         
1 1 1 2   37 12 o 9.7452  2.7958 0.0000  0.0000  ?       ?       1.0766  0.5734  ?       ?      9.7452  2.7958 ?              ?         
1 1 1 2   37 13 o 13.789  2.6624 0.0000  0.0000  ?       ?       2.1882  0.7080  ?       ?      13.789  2.6624 ?              ?         
1 1 1 2   37 14 o 7.8447  1.1441 0.6765  0.1218  0.7572  0.2180  0.5742  0.2762  8.5394  1.2765 7.1500  1.8990 1.389366       2.288142  
1 1 1 2   37 15 o 13.484  4.6746 0.0000  0.0000  ?       ?       3.5434  1.5412  ?       ?      13.484  4.6746 ?              ?         
1 1 1 2   38 0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   38 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   38 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   38 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   38 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   38 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   38 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   38 7  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   38 8  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   38 9  o 27.198  5.8990 0.0000  0.0000  ?       ?       9.8895  3.1186  ?       ?      27.198  5.8990 ?              ?         
1 1 1 2   38 10 o 13.217  2.0658 0.0000  0.0000  ?       ?       1.8288  0.5461  ?       ?      13.217  2.0658 ?              ?         
1 1 1 2   38 11 o 13.014  1.5545 0.0000  0.0000  ?       ?       1.7483  0.4046  ?       ?      13.014  1.5545 ?              ?         
1 1 1 2   38 12 o 5.7710  1.5845 0.0000  0.0000  ?       ?       0.3592  0.1884  ?       ?      5.7710  1.5845 ?              ?         
1 1 1 2   38 13 o 8.7781  1.5909 0.0000  0.0000  ?       ?       0.8367  0.2690  ?       ?      8.7781  1.5909 ?              ?         
1 1 1 2   38 14 o 7.7816  1.9237 0.0000  0.0000  ?       ?       0.6998  0.2981  ?       ?      7.7816  1.9237 ?              ?         
1 1 1 2   39 0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   39 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   39 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   39 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   39 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   39 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   39 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   39 7  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   39 8  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   39 9  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   39 10 o 35.650  3.7197 0.0000  0.0000  ?       ?       15.251  2.6521  ?       ?      35.650  3.7197 ?              ?         
1 1 1 2   39 11 o 8.1187  2.5723 0.0000  0.0000  ?       ?       0.7483  0.4676  ?       ?      8.1187  2.5723 ?              ?         
1 1 1 2   39 12 o 13.429  2.6012 0.0000  0.0000  ?       ?       2.1288  0.6737  ?       ?      13.429  2.6012 ?              ?         
1 1 1 2   39 13 o 6.2510  1.5139 0.0000  0.0000  ?       ?       0.4339  0.1875  ?       ?      6.2510  1.5139 ?              ?         
1 1 1 2   39 14 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   40 0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   40 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   40 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   40 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   40 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   40 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   40 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   40 7  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   40 8  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   40 9  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   40 10 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   40 11 o 11.082  3.3329 0.0000  0.0000  ?       ?       1.6173  0.7984  ?       ?      11.082  3.3329 ?              ?         
1 1 1 2   40 12 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   40 13 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   41 0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   41 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   41 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   41 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   41 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   41 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   41 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   41 7  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   41 8  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   41 9  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   41 10 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   41 11 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   41 12 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   42 0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   42 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   42 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   42 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   42 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   42 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   42 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   42 7  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   42 8  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   42 9  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   42 10 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   43 0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   43 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   43 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   43 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   43 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   43 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   43 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   43 7  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   43 8  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   43 9  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   44 0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   44 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   44 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   44 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   44 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   44 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   44 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   44 7  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   45 0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   45 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   45 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   45 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   45 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   45 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   46 0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2   46 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3   0  0  o 49.743  2.6228 24.961  2.5940  24.961  2.5940  24.961  2.5940  49.743  2.6228 49.743  2.6228 0.000000       0.000000  
1 1 1 3   0  1  o 222.373 3.1052 495.163 13.804  495.163 13.804  495.163 13.804  222.373 3.1052 222.373 3.1052 0.000000       0.000000  
1 1 1 3   0  2  o 164.167 2.6046 269.887 8.5469  269.887 8.5469  269.887 8.5469  164.167 2.6046 164.167 2.6046 0.000000       0.000000  
1 1 1 3   0  3  f 26.957  2.5082 7.5454  0.9374  7.8296  1.8647  7.2580  1.8851  27.304  3.5077 26.611  3.5862 0.000000       0.000000  
1 1 1 3   0  4  o 91.877  2.1528 84.739  2.7859  82.780  5.3568  86.862  5.8046  90.780  2.9573 92.974  3.1294 0.000000       0.000000  
1 1 1 3   0  5  o 22.644  1.7292 5.3921  0.5264  4.6013  1.1340  6.0773  0.9826  20.896  2.7914 24.392  2.0418 0.000000       0.000000  
1 1 1 3   0  6  o 170.321 1.7366 291.119 4.1520  280.167 8.7846  300.935 7.8732  167.259 2.6275 173.383 2.2713 0.000000       0.000000  
1 1 1 3   0  7  o 82.356  1.8132 68.200  2.0069  67.230  4.8659  68.881  3.4156  81.807  2.9827 82.906  2.0628 0.000000       0.000000  
1 1 1 3   0  8  f 133.067 3.5631 177.591 9.4676  177.591 9.4676  177.591 9.4676  133.067 3.5631 133.067 3.5631 0.000000       0.000000  
1 1 1 3   0  9  o 365.027 2.4316 1336.98 12.113  1313.45 28.440  1354.44 21.101  362.163 3.9274 367.892 2.8682 0.000000       0.000000  
1 1 1 3   0  10 o 50.107  3.3524 24.925  2.1378  29.571  5.9102  22.293  3.3492  53.438  5.6417 46.775  3.6229 0.000000       0.000000  
1 1 1 3   0  11 o 231.893 2.4924 541.240 7.9873  518.189 17.923  559.770 14.408  227.359 3.9442 236.426 3.0483 0.000000       0.000000  
1 1 1 3   0  12 o 52.286  2.6922 27.993  1.9426  25.830  4.1475  29.899  3.6540  50.250  4.1829 54.323  3.3904 0.000000       0.000000  
1 1 1 3   0  13 o 93.168  2.6611 87.144  4.9497  87.144  4.9497  87.144  4.9497  93.168  2.6611 93.168  2.6611 0.000000       0.000000  
1 1 1 3   0  14 o 88.902  2.9211 79.465  5.1815  79.465  5.1815  79.465  5.1815  88.902  2.9211 88.902  2.9211 0.000000       0.000000  
1 1 1 3   0  15 o 155.016 3.1547 241.259 9.7717  241.259 9.7717  241.259 9.7717  155.016 3.1547 155.016 3.1547 0.000000       0.000000  
1 1 1 3   0  16 o 237.288 3.7488 565.598 17.781  565.598 17.781  565.598 17.781  237.288 3.7488 237.288 3.7488 0.000000       0.000000  
1 1 1 3   0  17 o 74.423  2.9794 55.800  4.4193  55.800  4.4193  55.800  4.4193  74.423  2.9794 74.423  2.9794 0.000000       0.000000  
1 1 1 3   0  18 f 82.710  3.8359 69.250  6.3160  69.250  6.3160  69.250  6.3160  82.710  3.8359 82.710  3.8359 0.000000       0.000000  
1 1 1 3   0  19 o 58.385  3.0936 34.569  3.5909  34.569  3.5909  34.569  3.5909  58.385  3.0936 58.385  3.0936 0.000000       0.000000  
1 1 1 3   0  20 o 60.819  2.4936 37.402  3.0221  37.402  3.0221  37.402  3.0221  60.819  2.4936 60.819  2.4936 0.000000       0.000000  
1 1 1 3   0  21 o 15.610  2.4074 2.5795  0.7119  2.5795  0.7119  2.5795  0.7119  15.610  2.4074 15.610  2.4074 0.000000       0.000000  
1 1 1 3   0  22 o 23.344  3.8372 5.9607  1.6666  5.9607  1.6666  5.9607  1.6666  23.344  3.8372 23.344  3.8372 0.000000       0.000000  
1 1 1 3   0  23 o 18.313  2.4161 3.5910  0.8606  3.5910  0.8606  3.5910  0.8606  18.313  2.4161 18.313  2.4161 0.000000       0.000000  
1 1 1 3   0  24 o 7.4405  3.0143 0.7981  0.4369  0.7981  0.4369  0.7981  0.4369  7.4405  3.0143 7.4405  3.0143 0.000000       0.000000  
1 1 1 3   0  25 o 28.509  3.4965 9.4126  1.9442  9.4126  1.9442  9.4126  1.9442  28.509  3.4965 28.509  3.4965 0.000000       0.000000  
1 1 1 3   0  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3   1  0  o 98.431  1.6112 97.272  2.2089  93.793  4.8492  100.183 4.0570  96.801  2.5047 100.061 2.0272 -3.259636      3.222321  
1 1 1 3   1  1  o 117.795 1.9887 138.539 3.1563  141.130 7.7362  136.754 5.3314  118.697 3.2588 116.893 2.2805 1.803925       3.977490  
1 1 1 3   1  2  o 125.222 1.8466 157.295 3.1228  155.394 7.5376  158.641 5.3317  124.546 3.0260 125.898 2.1175 -1.351669      3.693298  
1 1 1 3   1  3  o 99.687  1.8100 99.786  2.3037  98.602  6.1951  100.487 3.6675  99.174  3.1234 100.200 1.8301 -1.026062      3.620043  
1 1 1 3   1  4  o 123.648 2.0337 154.408 3.3719  147.132 8.1638  159.529 5.7445  121.090 3.3710 126.206 2.2759 -5.116226      4.067307  
1 1 1 3   1  5  o 61.178  1.0902 37.447  0.9429  35.924  1.8588  39.015  1.9137  59.915  1.5512 62.441  1.5324 -2.525417      2.180457  
1 1 1 3   1  6  o 127.572 1.3493 162.865 2.4339  158.157 4.8282  167.652 4.9079  125.712 1.9203 129.432 1.8960 -3.719742      2.698585  
1 1 1 3   1  7  o 184.676 1.5337 341.267 4.0054  341.260 8.0340  341.274 7.9877  184.674 2.1752 184.678 2.1626 -0.4425049E-02 3.067302  
1 1 1 3   1  8  o 135.039 1.6216 182.213 3.0645  179.388 5.6287  185.589 6.7267  133.899 2.1019 136.179 2.4698 -2.280121      3.243120  
1 1 1 3   1  9  o 224.594 1.9698 504.801 6.2528  497.491 12.210  512.474 12.816  222.932 2.7385 226.256 2.8322 -3.324112      3.939628  
1 1 1 3   1  10 o 457.198 2.0073 2092.98 12.979  2103.81 26.016  2082.19 25.899  458.378 2.8379 456.017 2.8397 2.361603       4.014647  
1 1 1 3   1  11 o 150.773 1.7008 227.610 3.6260  225.484 7.2981  229.709 7.2063  150.072 2.4315 151.475 2.3787 -1.403275      3.401577  
1 1 1 3   1  12 o 138.298 1.7894 191.795 3.4756  194.577 6.5424  188.641 7.4145  139.386 2.3469 137.210 2.7019 2.175873       3.578824  
1 1 1 3   1  13 o 76.793  1.6055 57.629  1.5043  54.481  2.2582  63.912  4.5058  73.775  1.5305 79.812  2.8228 -6.036972      3.211007  
1 1 1 3   1  14 o 96.149  2.3243 92.028  2.9170  88.938  4.6959  97.095  7.7007  94.154  2.4937 98.143  3.9232 -3.989052      4.648653  
1 1 1 3   1  15 o 109.027 1.4264 119.113 2.1961  118.415 4.2502  119.859 4.5439  108.704 1.9549 109.350 2.0777 -0.6456985     2.852809  
1 1 1 3   1  16 o 48.203  1.7616 23.086  1.1852  20.945  2.1174  25.810  2.6921  45.699  2.3166 50.707  2.6545 -5.007938      3.523270  
1 1 1 3   1  17 o 76.082  2.3484 58.362  2.4706  59.050  4.4230  57.491  5.5971  76.652  2.8851 75.511  3.7061 1.141312       4.696732  
1 1 1 3   1  18 o 30.481  1.3043 9.1757  0.5539  7.8383  0.9782  10.922  1.2772  27.963  1.7492 32.999  1.9352 -5.035908      2.608541  
1 1 1 3   1  19 f 50.142  1.5065 25.239  1.0637  24.506  2.0028  26.069  2.2686  49.380  2.0280 50.904  2.2283 -1.523830      3.012955  
1 1 1 3   1  20 o 21.430  1.7778 4.6629  0.5359  5.2825  1.0845  4.0574  1.0596  22.856  2.3724 20.004  2.6484 2.852213       3.555591  
1 1 1 3   1  21 o 33.906  1.6025 11.468  0.7543  9.6976  1.3145  13.852  1.7697  30.924  2.1254 36.888  2.3987 -5.964481      3.204912  
1 1 1 3   1  22 o 15.491  1.9582 2.5219  0.4183  2.5271  0.7984  2.5163  0.8785  15.663  2.5487 15.319  2.9737 0.3440809      3.916466  
1 1 1 3   1  23 o 13.637  1.8852 2.0148  0.3507  1.8386  0.7006  2.1913  0.7022  12.985  2.7783 14.289  2.5487 -1.303397      3.770303  
1 1 1 3   1  24 o 9.1322  2.1200 0.8859  0.3204  0.6126  0.5999  1.1990  0.6874  7.9714  2.9011 10.293  3.0920 -2.321673      4.239913  
1 1 1 3   1  25 o 7.1868  2.0158 0.4231  0.2922  0.2073  0.4863  0.7480  0.7323  6.0138  2.4863 8.3597  3.1738 -2.345942      4.031655  
1 1 1 3   1  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3   2  0  o 163.692 1.3978 267.587 3.1611  272.326 7.2641  263.936 5.5965  164.960 2.2018 162.423 1.7228 2.536804       2.795690  
1 1 1 3   2  1  o 89.473  1.4027 80.104  1.7748  80.529  3.5818  79.688  3.5179  89.707  1.9964 89.238  1.9711 0.4690704      2.805491  
1 1 1 3   2  2  o 169.628 1.4685 287.984 3.5225  289.698 7.0915  286.292 6.9993  170.129 2.0841 169.127 2.0692 1.002167       2.936906  
1 1 1 3   2  3  o 233.140 3.2969 0.0000  0.0000  ?       ?       545.129 15.373  ?       ?      233.140 3.2969 ?              ?         
1 1 1 3   2  4  o 65.896  0.9722 43.476  0.8917  43.175  1.9832  43.722  1.6202  65.685  1.5096 66.108  1.2255 -0.4224625     1.944410  
1 1 1 3   2  5  o 62.216  1.1509 38.810  1.0091  37.045  2.0828  40.469  1.9573  60.839  1.7117 63.594  1.5389 -2.754967      2.301808  
1 1 1 3   2  6  o 79.975  1.1804 64.075  1.3290  62.488  2.7866  65.521  2.5408  79.025  1.7631 80.925  1.5698 -1.900635      2.360704  
1 1 1 3   2  7  o 69.459  1.1901 48.440  1.1473  46.645  2.5492  49.909  2.0863  68.281  1.8667 70.636  1.4768 -2.354584      2.380202  
1 1 1 3   2  8  o 244.953 1.8393 599.621 6.3582  624.873 13.355  576.672 12.136  249.862 2.6725 240.043 2.5279 9.818848       3.678651  
1 1 1 3   2  9  o 152.027 1.6617 231.352 3.5673  229.419 7.3470  233.175 6.9341  151.406 2.4263 152.648 2.2713 -1.241882      3.323480  
1 1 1 3   2  10 o 391.034 1.7528 1530.43 9.6924  1553.40 19.594  1507.94 19.180  393.935 2.4870 388.132 2.4708 5.803925       3.505677  
1 1 1 3   2  11 o 118.550 1.7470 140.901 2.9113  143.710 5.5146  137.761 6.1670  119.812 2.3013 117.287 2.6290 2.525795       3.493979  
1 1 1 3   2  12 o 66.365  1.8276 43.979  1.6451  43.253  2.8061  45.008  3.9762  65.725  2.1347 67.006  2.9671 -1.280357      3.655230  
1 1 1 3   2  13 o 113.254 2.0854 127.430 3.2224  120.548 5.4939  137.193 7.7938  109.650 2.5052 116.858 3.3347 -7.207520      4.170894  
1 1 1 3   2  14 o 9.3715  1.6036 0.9150  0.2064  0.8853  0.4826  0.9372  0.3605  9.2479  2.5348 9.4950  1.9649 -0.2470140     3.207176  
1 1 1 3   2  15 o 129.885 3.1223 169.824 5.2440  167.627 8.4126  173.460 13.923  129.091 3.2584 130.679 5.3272 -1.587860      6.244669  
1 1 1 3   2  16 o 73.216  2.4043 53.963  2.4870  54.832  4.8790  53.059  5.0726  73.831  3.3042 72.602  3.4934 1.229279       4.808532  
1 1 1 3   2  17 o 97.998  2.5444 96.229  3.4638  101.949 7.9096  91.772  6.1626  100.500 3.9351 95.497  3.2266 5.002815       5.088848  
1 1 1 3   2  18 o 63.993  1.7687 41.140  1.5686  41.288  3.5517  41.024  2.8093  64.059  2.7722 63.926  2.1973 0.1328964      3.537418  
1 1 1 3   2  19 o 27.474  1.3610 7.5809  0.5269  7.6152  1.1089  7.5499  1.0040  27.527  2.0143 27.420  1.8307 0.1063881      2.721917  
1 1 1 3   2  20 o 26.080  1.3861 6.7563  0.5044  5.4121  0.9007  8.4668  1.1462  23.176  1.9431 28.984  1.9772 -5.807823      2.772196  
1 1 1 3   2  21 o 9.9856  1.8394 0.8611  0.2178  1.8193  0.7860  0.4939  0.3012  13.045  3.0619 6.9265  2.0391 6.118216       3.678776  
1 1 1 3   2  22 o 9.3421  1.7811 0.9149  0.2240  0.8286  0.6527  0.9600  0.3409  9.1159  3.0457 9.5684  1.8475 -0.4524460     3.562270  
1 1 1 3   2  23 o 15.152  2.0720 2.4713  0.4175  2.5048  1.0039  2.4474  0.7147  14.953  3.4283 15.351  2.3279 -0.3985958     4.143968  
1 1 1 3   2  24 o 13.762  1.6450 2.0366  0.3120  1.9277  0.6384  2.1408  0.6104  13.252  2.5003 14.272  2.1383 -1.020729      3.289930  
1 1 1 3   2  25 o 16.193  2.2013 3.1781  0.4854  3.3443  0.9824  3.0156  0.9597  16.667  3.0616 15.720  3.1636 0.9468021      4.402502  
1 1 1 3   2  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3   3  0  o 72.729  1.0960 52.861  1.1252  51.401  2.1568  54.453  2.3523  71.681  1.5045 73.776  1.5942 -2.095451      2.192005  
1 1 1 3   3  1  f 25.973  1.6095 6.7156  0.5866  7.2686  1.2909  6.2550  1.0751  26.946  2.3954 24.999  2.1503 1.946623       3.218919  
1 1 1 3   3  2  o 8.2203  0.8133 0.6611  0.0925  0.8827  0.2173  0.4967  0.1612  9.3940  1.1566 7.0466  1.1438 2.347353       1.626592  
1 1 1 3   3  3  o 145.025 1.7577 210.548 3.5827  212.880 7.6847  208.510 6.7117  145.761 2.6361 144.288 2.3258 1.472473       3.515409  
1 1 1 3   3  4  o 66.225  0.9137 43.913  0.8540  42.878  1.7558  44.894  1.6629  65.463  1.3411 66.987  1.2412 -1.523651      1.827314  
1 1 1 3   3  5  o 53.820  1.3285 29.128  1.0033  31.236  1.9269  26.838  2.0931  55.866  1.7246 51.775  2.0213 4.090797       2.657071  
1 1 1 3   3  6  o 37.804  2.0910 14.198  1.1051  15.669  2.4866  13.022  1.9890  39.547  3.1438 36.061  2.7578 3.486668       4.182003  
1 1 1 3   3  7  o 213.391 1.5479 456.685 4.6014  445.043 10.137  466.363 8.4263  210.882 2.4034 215.901 1.9514 -5.019653      3.095877  
1 1 1 3   3  8  o 127.469 1.5567 162.133 2.7497  166.439 6.2757  158.775 4.8942  128.963 2.4331 125.976 1.9425 2.987175       3.113437  
1 1 1 3   3  9  o 72.765  1.3354 52.859  1.3692  50.752  2.5807  55.241  2.9165  71.225  1.8116 74.305  1.9625 -3.079796      2.670852  
1 1 1 3   3  10 o 59.142  2.0322 35.089  1.6952  37.079  3.3327  33.028  3.4499  60.856  2.7382 57.428  3.0037 3.427879       4.064476  
1 1 1 3   3  11 o 130.946 1.6893 172.108 2.9325  173.747 4.8761  169.636 7.3571  131.763 1.8503 130.130 2.8268 1.633759       3.378572  
1 1 1 3   3  12 o 147.439 2.2705 217.997 4.0975  217.920 6.2697  218.143 11.827  147.525 2.1250 147.352 4.0131 0.1720886      4.540986  
1 1 1 3   3  13 o 99.526  2.3736 98.338  2.5750  96.642  3.6378  102.447 8.8139  98.236  1.8516 100.816 4.3713 -2.579613      4.747234  
1 1 1 3   3  14 o 45.891  1.5172 21.043  0.9718  20.388  1.7607  21.851  2.1689  45.106  1.9518 46.677  2.3234 -1.570431      3.034357  
1 1 1 3   3  15 o 78.738  3.2318 63.346  3.3853  66.000  5.7269  59.509  8.2794  80.958  3.5370 76.519  5.4100 4.438988       6.463638  
1 1 1 3   3  16 o 25.919  1.5704 6.7206  0.5626  6.6131  0.9969  6.8599  1.2916  25.689  1.9403 26.148  2.4699 -0.4581356     3.140852  
1 1 1 3   3  17 o 18.014  1.3986 3.1767  0.3486  2.4222  0.6043  4.2055  0.8241  15.545  1.9435 20.482  2.0117 -4.936476      2.797192  
1 1 1 3   3  18 o 34.738  1.4406 12.017  0.6970  13.012  1.5858  11.236  1.2437  36.002  2.2023 33.474  1.8577 2.528561       2.881226  
1 1 1 3   3  19 o 71.161  2.3725 51.548  2.3469  49.449  5.1729  53.292  4.2958  69.719  3.7099 72.602  2.9584 -2.883606      4.745045  
1 1 1 3   3  20 o 92.869  3.5072 89.880  4.4793  85.465  7.7904  95.852  10.539  90.762  4.2917 94.975  5.5483 -4.212677      7.014420  
1 1 1 3   3  21 o 28.644  1.4189 8.4778  0.5222  7.6255  1.3414  9.0212  0.8551  27.351  2.4522 29.937  1.4282 -2.586054      2.837815  
1 1 1 3   3  22 o 11.935  1.5949 1.4948  0.2615  1.0823  0.5044  1.9391  0.5431  10.065  2.5110 13.804  1.9672 -3.739592      3.189834  
1 1 1 3   3  23 o 42.982  3.4063 21.592  2.0295  22.015  3.7069  21.080  4.4849  44.195  4.1937 41.768  5.3687 2.427071       6.812548  
1 1 1 3   3  24 o 31.502  2.4027 11.202  1.0702  11.211  2.1612  11.194  2.1202  31.477  3.4330 31.527  3.3624 -0.5051231E-01 4.805346  
1 1 1 3   3  25 o 19.259  3.5197 5.7219  0.9664  5.3890  1.8908  6.0700  1.9768  18.638  4.9771 19.880  4.9781 -1.242220      7.039382  
1 1 1 3   3  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3   4  0  o 98.850  1.2844 97.709  1.7940  100.739 3.7016  94.859  3.4812  100.336 1.8446 97.365  1.7877 2.970039       2.568737  
1 1 1 3   4  1  o 170.385 1.6419 289.943 3.8844  296.942 8.8006  284.412 6.9536  172.201 2.5553 168.569 2.0625 3.631485       3.283855  
1 1 1 3   4  2  o 188.495 1.5963 355.755 4.2551  357.803 8.5548  353.729 8.4659  189.034 2.2628 187.956 2.2521 1.078079       3.192500  
1 1 1 3   4  3  o 63.739  0.9827 40.892  0.8633  42.594  1.5498  38.752  1.9489  65.250  1.1876 62.229  1.5659 3.021786       1.965348  
1 1 1 3   4  4  o 61.403  1.1354 37.765  0.9812  37.140  2.0679  38.330  1.8672  60.916  1.6973 61.890  1.5085 -0.9733734     2.270772  
1 1 1 3   4  5  o 98.980  1.3639 98.207  1.8959  100.174 3.5755  95.986  4.0360  100.043 1.7870 97.916  2.0609 2.127274       2.727784  
1 1 1 3   4  6  o 156.605 1.5934 245.891 3.4845  250.270 6.4223  240.696 7.6176  158.145 2.0305 155.065 2.4562 3.079376       3.186867  
1 1 1 3   4  7  o 268.584 2.2143 722.184 8.2123  722.949 18.796  721.591 14.585  268.669 3.4979 268.499 2.7160 0.1698303      4.428545  
1 1 1 3   4  8  o 152.366 1.6856 232.734 3.6083  225.888 7.6459  238.852 6.8331  150.233 2.5447 154.499 2.2114 -4.266479      3.371276  
1 1 1 3   4  9  o 29.961  1.3341 8.9651  0.5498  9.0970  1.2784  8.8655  0.9648  30.152  2.1199 29.770  1.6204 0.3823490      2.668281  
1 1 1 3   4  10 o 132.216 1.6999 174.931 3.1778  170.975 6.2527  179.020 6.4621  130.697 2.3921 133.735 2.4160 -3.038208      3.399867  
1 1 1 3   4  11 o 25.226  1.2402 6.3791  0.4399  6.1821  0.9275  6.5569  0.8366  24.854  1.8659 25.598  1.6341 -0.7447281     2.480303  
1 1 1 3   4  12 o 131.574 1.8818 172.670 3.3720  168.362 5.7776  178.708 8.0984  129.656 2.2281 133.493 3.0333 -3.837540      3.763642  
1 1 1 3   4  13 o 37.585  1.4411 13.983  0.7465  12.916  1.2922  15.443  1.7679  35.914  1.7989 39.256  2.2518 -3.342064      2.882146  
1 1 1 3   4  14 o 104.068 2.0988 108.894 3.0856  105.977 6.2689  111.722 6.0765  102.680 3.0526 105.456 2.8811 -2.775970      4.197503  
1 1 1 3   4  15 o 143.607 2.2977 207.335 4.6618  202.919 9.0358  212.042 9.6304  142.046 3.1806 145.168 3.3170 -3.122101      4.595478  
1 1 1 3   4  16 o 64.778  1.7748 42.151  1.6160  41.457  3.4315  42.769  3.0543  64.258  2.6701 65.297  2.3387 -1.039162      3.549521  
1 1 1 3   4  17 o 15.145  1.8334 2.2557  0.3681  1.2530  0.6150  3.7506  0.9169  10.957  2.7968 19.332  2.3715 -8.375568      3.666836  
1 1 1 3   4  18 o 33.773  1.4806 11.452  0.7051  11.585  1.3555  11.307  1.4693  33.984  1.9944 33.562  2.1889 0.4214249      2.961201  
1 1 1 3   4  19 o 16.010  1.4142 2.5774  0.3200  2.6647  0.6393  2.4900  0.6408  16.283  1.9632 15.738  2.0360 0.5455952      2.828331  
1 1 1 3   4  20 o 26.007  1.3643 6.7521  0.4959  5.3408  0.9035  8.4693  1.0993  23.019  1.9625 28.995  1.8956 -5.975893      2.728507  
1 1 1 3   4  21 o 51.327  2.2576 27.182  1.6343  26.198  3.1068  28.274  3.4484  50.405  3.0818 52.249  3.2999 -1.843582      4.515244  
1 1 1 3   4  22 o 50.138  2.4244 26.214  1.6286  27.894  4.0710  25.093  2.7145  51.018  3.9897 49.258  2.7554 1.759800       4.848736  
1 1 1 3   4  23 o 18.288  2.0655 3.5427  0.5159  2.7914  0.9201  4.5013  1.1741  15.971  2.9913 20.605  2.8491 -4.634565      4.131006  
1 1 1 3   4  24 o 26.132  2.1322 7.5130  0.7869  7.9928  1.6383  7.0695  1.5144  26.911  3.0439 25.353  2.9866 1.557587       4.264345  
1 1 1 3   4  25 f 9.8997  2.1817 1.0965  0.2820  0.9194  0.3923  1.5496  1.0036  8.9887  2.1974 10.811  3.7698 -1.822008      4.363473  
1 1 1 3   4  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3   5  0  o 139.686 1.6027 195.266 3.1642  191.042 6.1704  199.713 6.4946  138.139 2.2334 141.234 2.2992 -3.095367      3.205391  
1 1 1 3   5  1  o 116.490 1.5858 135.789 2.6087  138.387 5.4132  133.373 5.0355  117.561 2.3023 115.419 2.1814 2.141716       3.171581  
1 1 1 3   5  2  o 86.765  1.3029 75.091  1.5839  78.653  3.4869  72.127  2.9021  88.638  1.9669 84.893  1.7093 3.745605       2.605848  
1 1 1 3   5  3  o 36.589  1.7620 13.413  0.9115  13.418  1.8463  13.408  1.8003  36.595  2.5226 36.583  2.4605 0.1199341E-01  3.523903  
1 1 1 3   5  4  o 15.141  1.1083 2.2976  0.2368  2.4137  0.4661  2.1776  0.4814  15.531  1.5005 14.751  1.6317 0.7800264      2.216697  
1 1 1 3   5  5  o 134.335 1.4736 181.222 2.7674  187.568 5.1533  173.861 5.9772  136.896 1.8822 131.773 2.2680 5.122894       2.947252  
1 1 1 3   5  6  o 77.798  1.3831 60.571  1.5212  59.794  3.0746  61.331  3.0110  77.304  1.9886 78.292  1.9229 -0.9887238     2.766273  
1 1 1 3   5  7  o 211.467 1.3364 447.375 3.9966  450.790 8.0224  443.985 7.9641  212.271 1.8897 210.663 1.8902 1.608429       2.672801  
1 1 1 3   5  8  o 195.932 1.4576 384.160 4.0365  386.738 7.9331  381.490 8.2177  196.604 2.0175 195.261 2.1043 1.343033       2.915218  
1 1 1 3   5  9  o 183.066 2.1434 337.909 5.2958  321.999 12.642  349.378 9.1135  179.292 3.5255 186.841 2.4388 -7.549210      4.286852  
1 1 1 3   5  10 o 154.946 1.7401 240.428 3.7250  239.406 8.4985  241.225 6.6318  154.634 2.7479 155.258 2.1357 -0.6231079     3.480293  
1 1 1 3   5  11 o 86.093  1.8371 74.360  2.2293  71.423  4.6070  77.115  4.3194  84.435  2.7281 87.750  2.4612 -3.314819      3.674256  
1 1 1 3   5  12 o 105.306 2.1438 111.308 3.1896  107.056 6.4350  115.488 6.3243  103.302 3.1147 107.311 2.9467 -4.009041      4.287688  
1 1 1 3   5  13 o 144.610 2.2664 207.116 4.2484  198.228 6.7663  222.112 11.417  140.629 2.4057 148.591 3.8416 -7.961975      4.532725  
1 1 1 3   5  14 o 131.974 2.4399 175.287 4.5515  166.795 8.9450  184.085 9.2668  128.714 3.4748 135.234 3.4262 -6.519608      4.879846  
1 1 1 3   5  15 o 140.941 2.5882 199.840 5.1196  195.947 9.5021  204.388 11.100  139.526 3.4051 142.355 3.8988 -2.829987      5.176457  
1 1 1 3   5  16 o 82.028  1.9261 66.579  2.1442  61.750  3.6034  73.674  5.2947  78.460  2.2963 85.595  3.0929 -7.134621      3.852170  
1 1 1 3   5  17 o 25.881  1.5483 6.7137  0.5662  7.0974  1.1656  6.3512  1.1011  26.599  2.1911 25.162  2.1881 1.436930       3.096568  
1 1 1 3   5  18 o 57.934  1.5923 33.792  1.2876  32.637  2.8050  34.772  2.3803  56.994  2.4608 58.874  2.0215 -1.879990      3.184614  
1 1 1 3   5  19 f 26.165  1.4203 6.8739  0.5248  7.1917  1.0943  6.5810  1.0085  26.743  2.0459 25.587  1.9707 1.155602       2.840688  
1 1 1 3   5  20 o 39.134  1.4631 15.022  0.7859  10.497  1.3468  21.362  1.8868  32.252  2.0879 46.017  2.0502 -13.76485      2.926189  
1 1 1 3   5  21 o 70.667  4.1928 55.918  4.0728  54.492  9.2443  57.042  7.2804  68.805  6.7178 72.530  5.0189 -3.725594      8.385579  
1 1 1 3   5  22 o 17.659  1.7295 3.0902  0.3911  3.6765  1.1029  2.7680  0.6061  18.808  2.9319 16.511  1.8354 2.297653       3.459007  
1 1 1 3   5  23 f 38.152  3.1434 16.880  1.5188  15.833  3.9397  17.538  2.4717  35.851  5.4945 40.454  3.0550 -4.602528      6.286702  
1 1 1 3   5  24 o 30.927  3.0484 11.442  1.2783  12.469  3.0930  10.720  2.1788  31.236  4.9509 30.617  3.5581 0.6193104      6.096889  
1 1 1 3   5  25 o 15.609  2.1076 2.8905  0.4532  3.6062  1.0089  2.3068  0.8228  17.525  2.8784 13.694  3.0792 3.830281       4.215107  
1 1 1 3   5  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3   6  0  o 138.684 1.5890 192.595 3.1165  193.915 6.2539  191.283 6.2120  139.158 2.2471 138.210 2.2473 0.9478455      3.177992  
1 1 1 3   6  1  o 167.305 1.3659 279.563 3.1976  287.776 7.0456  272.738 5.8548  169.536 2.0779 165.074 1.7734 4.461563       2.731766  
1 1 1 3   6  2  o 163.640 1.2333 268.019 2.8540  266.473 5.6740  269.584 5.7424  163.166 1.7387 164.115 1.7495 -0.9487457     2.466559  
1 1 1 3   6  3  o 207.986 1.8356 437.034 5.2584  462.568 9.4873  405.285 11.797  214.916 2.2072 201.056 2.9337 13.86002       3.671274  
1 1 1 3   6  4  o 122.801 1.6802 151.096 2.9165  154.884 5.7948  147.258 5.8717  124.355 2.3299 121.247 2.4214 3.107872       3.360306  
1 1 1 3   6  5  o 268.511 1.7146 721.526 6.4089  718.633 11.612  725.089 14.303  267.943 2.1669 269.078 2.6578 -1.135132      3.429169  
1 1 1 3   6  6  o 197.850 1.6954 392.044 4.7315  384.422 9.8007  399.158 9.1477  195.982 2.5004 199.717 2.2902 -3.734787      3.390709  
1 1 1 3   6  7  o 39.281  1.4459 15.448  0.7964  15.580  1.4855  15.296  1.7169  39.463  1.8822 39.099  2.1955 0.3644028      2.891873  
1 1 1 3   6  8  o 32.193  1.8961 10.440  0.8516  9.6069  1.8232  11.170  1.5982  30.977  2.9429 33.409  2.3918 -2.432095      3.792246  
1 1 1 3   6  9  o 311.509 1.8652 971.451 8.2148  981.584 16.289  961.141 16.573  313.152 2.6007 309.866 2.6743 3.286621       3.730356  
1 1 1 3   6  10 o 135.888 1.5338 184.673 2.9403  181.899 5.6244  187.711 6.1611  134.823 2.0859 136.952 2.2494 -2.129150      3.067655  
1 1 1 3   6  11 o 202.518 2.3385 411.225 6.4634  411.280 15.271  411.185 11.207  202.448 3.7715 202.587 2.7659 -0.1391602     4.677028  
1 1 1 3   6  12 o 71.340  2.1880 49.328  2.0265  44.045  3.1777  58.627  5.5936  66.297  2.3965 76.383  3.6615 -10.08580      4.376082  
1 1 1 3   6  13 o 100.070 2.1225 99.573  2.8193  96.042  4.6301  105.070 7.2089  97.891  2.3649 102.248 3.5252 -4.357178      4.244986  
1 1 1 3   6  14 o 19.287  1.8694 3.5407  0.4625  4.5422  1.3298  3.0067  0.7091  21.254  3.1284 17.319  2.0473 3.934874       3.738719  
1 1 1 3   6  15 f 110.540 1.4176 122.221 2.2066  117.996 4.1484  127.022 4.7142  108.515 1.9114 112.566 2.0940 -4.050880      2.835194  
1 1 1 3   6  16 o 132.736 2.0842 176.333 3.8544  184.914 8.6859  169.488 6.9294  135.564 3.2036 129.909 2.6670 5.654663       4.168487  
1 1 1 3   6  17 o 126.159 2.6434 160.667 4.7144  159.100 9.2495  162.297 9.6150  125.549 3.6836 126.769 3.7923 -1.219971      5.286846  
1 1 1 3   6  18 o 119.422 3.0244 144.897 5.0864  139.628 10.584  149.772 9.7921  117.232 4.5142 121.612 4.0260 -4.379799      6.048710  
1 1 1 3   6  19 o 68.877  2.5232 48.341  2.4509  50.439  4.7863  46.138  5.0231  70.467  3.3961 67.287  3.7326 3.180283       5.046379  
1 1 1 3   6  20 o 63.327  3.4112 42.495  2.9295  39.358  6.7941  44.872  5.1501  60.735  5.5932 65.918  3.9065 -5.183125      6.822371  
1 1 1 3   6  21 o 85.084  5.9541 89.851  6.6292  85.729  16.192  92.709  11.225  79.625  10.168 90.542  6.1987 -10.91667      11.90814  
1 1 1 3   6  22 o 10.540  1.8259 1.1996  0.2828  0.6817  0.5749  1.7008  0.5565  8.3776  2.8585 12.702  2.2726 -4.324357      3.651838  
1 1 1 3   6  23 o 30.166  1.8817 9.6204  0.7717  9.5728  1.8259  9.6552  1.3365  29.840  3.0594 30.491  2.1917 -0.6507244     3.763412  
1 1 1 3   6  24 o 25.922  2.6310 7.8341  0.9526  7.5381  2.0422  8.0928  1.7854  25.106  4.0671 26.738  3.3386 -1.631378      5.261944  
1 1 1 3   6  25 o 17.283  2.6866 4.0011  0.6396  3.6834  1.2715  4.3226  1.2872  16.405  3.9225 18.160  3.6723 -1.755568      5.373239  
1 1 1 3   6  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3   7  0  o 149.443 1.4926 223.565 3.1530  220.040 6.1716  227.248 6.4463  148.241 2.0816 150.644 2.1396 -2.403061      2.985109  
1 1 1 3   7  1  o 27.953  1.4937 7.8264  0.5881  7.7849  1.2385  7.8640  1.1198  27.881  2.2210 28.026  1.9978 -0.1451550     2.987342  
1 1 1 3   7  2  o 125.949 1.5548 158.917 2.7680  164.237 5.5267  153.579 5.5453  128.065 2.1578 123.833 2.2390 4.231766       3.109531  
1 1 1 3   7  3  o 40.571  1.2215 16.351  0.6939  18.030  1.5490  14.989  1.2572  42.441  1.8248 38.700  1.6242 3.740578       2.442975  
1 1 1 3   7  4  o 112.446 1.4818 126.454 2.3508  129.778 4.9339  123.429 4.4903  113.851 2.1668 111.040 2.0219 2.811226       2.963665  
1 1 1 3   7  5  o 200.465 1.6021 402.771 4.4152  406.315 7.7891  398.133 10.193  201.508 1.9327 199.422 2.5557 2.086426       3.204193  
1 1 1 3   7  6  o 89.720  1.4010 80.403  1.7462  79.314  3.1359  81.772  3.9404  89.041  1.7609 90.400  2.1794 -1.359314      2.801924  
1 1 1 3   7  7  o 232.809 1.4087 542.270 4.6380  548.241 9.3028  536.333 9.2493  234.087 1.9870 231.530 1.9974 2.556900       2.817443  
1 1 1 3   7  8  o 191.212 1.6761 365.677 4.5295  354.837 8.8149  377.134 9.3170  188.301 2.3406 194.124 2.3998 -5.822372      3.352231  
1 1 1 3   7  9  o 167.945 1.6633 282.246 3.9486  279.764 7.7362  284.835 8.0650  167.193 2.3135 168.697 2.3904 -1.503647      3.326628  
1 1 1 3   7  10 o 94.293  1.6688 89.042  2.2213  87.626  4.5764  90.378  4.3165  93.561  2.4457 95.026  2.2712 -1.464645      3.337624  
1 1 1 3   7  11 o 84.427  1.6771 69.632  1.7938  65.083  2.7727  77.967  5.0810  80.645  1.7191 88.209  2.8801 -7.563950      3.354126  
1 1 1 3   7  12 o 98.183  1.5604 94.609  1.9305  89.589  2.9795  103.846 5.4834  94.605  1.5747 101.760 2.6943 -7.154495      3.120703  
1 1 1 3   7  13 o 66.439  2.2867 43.944  2.0904  41.536  3.6245  47.224  4.9389  64.343  2.8165 68.536  3.6032 -4.192535      4.573353  
1 1 1 3   7  14 o 75.949  2.5129 56.205  2.2319  52.842  3.2472  63.599  7.1386  72.592  2.2366 79.306  4.5006 -6.713707      5.025743  
1 1 1 3   7  15 f 62.948  2.7734 39.913  2.3695  40.251  5.6865  39.672  4.0620  63.091  4.5066 62.804  3.2339 0.2869186      5.546814  
1 1 1 3   7  16 o 75.174  3.0203 57.336  3.1825  59.891  6.0142  54.463  6.7594  77.028  3.9039 73.320  4.6095 3.708023       6.040562  
1 1 1 3   7  17 o 137.971 2.9513 192.570 5.5212  193.790 13.265  191.701 9.4574  138.068 4.8040 137.874 3.4297 0.1935425      5.902654  
1 1 1 3   7  18 o 74.287  2.5154 55.814  2.6099  55.123  5.7142  56.396  4.8041  73.793  3.8718 74.782  3.2121 -0.9888382     5.030731  
1 1 1 3   7  19 o 44.464  1.4354 19.616  0.8815  22.065  2.0827  17.818  1.5285  46.812  2.2245 42.115  1.8147 4.697098       2.870809  
1 1 1 3   7  20 o 18.950  2.0452 4.1260  0.4710  1.8996  1.0130  6.0604  0.8802  13.369  3.6760 24.531  1.7940 -11.16127      4.090363  
1 1 1 3   7  21 o 12.099  1.5136 1.4574  0.2467  1.9321  0.6125  1.1373  0.4130  13.783  2.2219 10.415  2.0560 3.368267       3.027196  
1 1 1 3   7  22 o 38.130  2.0642 15.305  1.0860  14.225  2.4129  16.188  1.9750  36.675  3.2895 39.585  2.4946 -2.909649      4.128422  
1 1 1 3   7  23 o 7.6973  1.7000 0.6020  0.2043  0.4216  0.3606  0.8376  0.4711  6.5937  2.2636 8.8008  2.5371 -2.207117      3.400080  
1 1 1 3   7  24 o 27.816  2.4155 8.8867  0.9491  9.5052  1.9686  8.3110  1.8325  28.740  3.4249 26.892  3.4072 1.847803       4.830994  
1 1 1 3   7  25 o 9.2609  2.0052 0.9622  0.2588  1.5247  0.7630  0.6735  0.3917  10.870  3.2561 7.6514  2.3413 3.218938       4.010497  
1 1 1 3   7  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3   8  0  o 58.013  1.0417 33.628  0.8491  34.422  1.8311  32.942  1.5832  58.649  1.5611 57.378  1.3797 1.270355       2.083369  
1 1 1 3   8  1  o 52.307  1.3680 27.419  1.0104  26.202  2.0462  28.606  1.9960  51.157  1.9999 53.456  1.8670 -2.299000      2.735946  
1 1 1 3   8  2  o 56.315  0.9571 31.726  0.7616  31.939  1.5639  31.524  1.4846  56.498  1.3840 56.132  1.3224 0.3664665      1.914273  
1 1 1 3   8  3  o 114.585 1.3369 131.348 2.1431  130.506 3.9427  132.350 4.6952  114.192 1.7264 114.977 2.0418 -0.7852325     2.673799  
1 1 1 3   8  4  o 74.600  1.0733 55.990  1.1129  58.828  2.0485  52.613  2.4370  76.686  1.3356 72.514  1.6803 4.172012       2.146507  
1 1 1 3   8  5  o 163.620 1.5425 267.959 3.3812  268.217 5.6883  267.580 8.3366  163.738 1.7370 163.502 2.5494 0.2356262      3.084902  
1 1 1 3   8  6  o 213.278 1.5025 454.850 4.4640  452.345 8.1013  457.924 9.9427  212.636 1.9050 213.919 2.3239 -1.283478      3.004944  
1 1 1 3   8  7  o 122.674 1.3241 150.573 2.2940  151.064 4.4583  150.053 4.7253  122.882 1.8141 122.466 1.9292 0.4151077      2.648159  
1 1 1 3   8  8  f 13.563  1.2884 1.8289  0.2425  1.3302  0.4426  2.4330  0.5362  11.531  1.9195 15.595  1.7193 -4.064210      2.576842  
1 1 1 3   8  9  f 159.224 1.7094 253.826 3.7895  254.393 6.8827  253.132 8.4318  159.437 2.1585 159.011 2.6513 0.4263000      3.418834  
1 1 1 3   8  10 o 129.881 1.8473 168.857 3.3917  161.789 6.6536  176.207 6.9185  127.109 2.6173 132.653 2.6078 -5.543365      3.694669  
1 1 1 3   8  11 o 227.657 2.4692 520.989 7.0118  523.652 10.919  516.210 19.596  228.664 2.3875 226.650 4.3230 2.014694       4.938486  
1 1 1 3   8  12 o 67.502  1.8717 46.216  1.7406  41.443  3.8492  50.155  3.1773  64.257  2.9952 70.746  2.2455 -6.489052      3.743449  
1 1 1 3   8  13 o 137.510 1.8176 189.156 3.4790  184.846 6.2656  194.538 7.8225  135.793 2.3070 139.227 2.8093 -3.433411      3.635172  
1 1 1 3   8  14 o 74.582  2.4631 56.380  2.5023  58.575  4.3848  53.463  5.8286  76.363  2.8710 72.801  4.0031 3.561691       4.926229  
1 1 1 3   8  15 o 81.830  3.5777 68.337  3.9968  64.777  9.2472  71.048  7.0392  79.766  5.7964 83.893  4.1953 -4.126923      7.155378  
1 1 1 3   8  16 o 115.800 3.0223 135.342 4.9405  125.198 9.4573  146.437 10.344  111.273 4.2496 120.327 4.2985 -9.053413      6.044501  
1 1 1 3   8  17 o 131.876 3.3924 176.043 6.2945  162.040 11.686  192.393 13.644  126.296 4.6262 137.455 4.9630 -11.15926      6.784776  
1 1 1 3   8  18 o 34.549  1.7473 11.976  0.7964  12.129  2.0340  11.877  1.3089  34.692  2.9316 34.407  1.9022 0.2846527      3.494644  
1 1 1 3   8  19 o 75.745  2.8040 59.367  2.8911  53.868  6.6179  63.634  5.1341  72.315  4.5757 79.175  3.2422 -6.859802      5.607971  
1 1 1 3   8  20 o 23.716  1.7979 6.1007  0.5249  4.3138  1.3175  7.2840  0.8724  20.525  3.2095 26.907  1.6212 -6.381781      3.595726  
1 1 1 3   8  21 o 36.074  1.7453 13.342  0.8465  13.015  2.0488  13.572  1.4423  35.558  2.8809 36.590  1.9710 -1.031765      3.490629  
1 1 1 3   8  22 o 15.336  1.5658 2.3424  0.3298  1.7607  0.5572  3.1857  0.8078  13.096  2.1275 17.577  2.2979 -4.481796      3.131540  
1 1 1 3   8  23 o 30.957  2.3276 10.313  0.9578  11.512  2.4576  9.5463  1.5696  31.909  3.8510 30.006  2.6154 1.902910       4.655209  
1 1 1 3   8  24 o 18.615  1.8858 3.8158  0.4901  3.7796  1.0696  3.8463  0.9045  18.371  2.9111 18.860  2.3980 -0.4887276     3.771608  
1 1 1 3   8  25 o 12.213  2.0531 1.7895  0.3444  1.2540  0.5888  2.5440  0.8295  10.090  2.8134 14.336  2.9910 -4.246360      4.106291  
1 1 1 3   8  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3   9  0  o 168.925 1.3749 285.359 3.2485  289.354 7.1380  282.023 5.9616  169.993 2.0995 167.857 1.7758 2.136307       2.749794  
1 1 1 3   9  1  o 99.366  1.3005 98.834  1.8267  98.798  3.5895  98.871  3.7196  99.350  1.8065 99.383  1.8713 -0.3327179E-01 2.601034  
1 1 1 3   9  2  o 110.388 1.4317 122.035 2.2312  120.756 4.6012  123.238 4.3319  109.823 2.0948 110.954 1.9521 -1.131546      2.863380  
1 1 1 3   9  3  o 143.242 1.4988 205.160 2.9873  203.200 5.3954  207.591 6.6931  142.491 1.8932 143.993 2.3241 -1.501770      2.997634  
1 1 1 3   9  4  o 360.752 2.1426 1302.12 10.919  1348.93 22.652  1258.57 21.079  366.995 3.0861 354.510 2.9730 12.48499       4.285156  
1 1 1 3   9  5  o 151.601 1.4698 230.221 3.1274  233.763 5.8722  226.186 6.6909  152.856 1.9208 150.346 2.2252 2.509918       2.939544  
1 1 1 3   9  6  o 197.635 1.6106 391.246 4.4214  394.533 7.9941  387.178 9.8932  198.578 2.0128 196.691 2.5149 1.887558       3.221219  
1 1 1 3   9  7  o 220.635 1.6397 487.148 5.1156  487.259 10.335  487.040 10.129  220.658 2.3419 220.612 2.2957 0.4646301E-01  3.279443  
1 1 1 3   9  8  o 126.239 2.2612 159.832 3.6812  160.587 5.9165  158.589 9.7439  126.675 2.3353 125.802 3.8727 0.8730469      4.522336  
1 1 1 3   9  9  o 94.096  1.5594 88.412  2.0541  86.272  3.7674  90.978  4.5169  92.852  2.0287 95.340  2.3689 -2.487450      3.118847  
1 1 1 3   9  10 o 88.108  1.8550 77.558  2.2658  79.479  5.1608  76.055  4.0392  89.063  2.8973 87.154  2.3173 1.908371       3.709997  
1 1 1 3   9  11 o 73.829  1.6982 54.515  1.7678  52.738  3.3542  56.496  3.7379  72.564  2.3112 75.095  2.4888 -2.531097      3.396430  
1 1 1 3   9  12 o 51.683  2.0251 26.857  1.4757  24.497  2.9544  29.212  2.9483  49.402  2.9902 53.964  2.7317 -4.561981      4.050130  
1 1 1 3   9  13 o 126.299 2.1681 160.126 3.8531  157.495 7.2495  163.111 8.2245  125.226 2.8946 127.371 3.2286 -2.145821      4.336133  
1 1 1 3   9  14 o 76.933  1.8400 59.246  1.8336  60.075  4.8483  58.742  2.9487  77.300  3.1360 76.566  1.9256 0.7341461      3.680045  
1 1 1 3   9  15 o 109.577 1.6881 120.570 2.6055  123.246 4.9960  117.652 5.4453  110.868 2.2531 108.286 2.5143 2.581306       3.376144  
1 1 1 3   9  16 o 163.427 2.2324 268.737 5.1284  268.002 10.939  269.385 9.6544  163.154 3.3524 163.700 2.9488 -0.5453949     4.464778  
1 1 1 3   9  17 o 60.335  2.3254 36.840  1.9416  35.550  4.3551  37.877  3.5037  59.317  3.6711 61.352  2.8554 -2.035351      4.650768  
1 1 1 3   9  18 o 28.264  1.8275 8.1722  0.6898  7.3552  1.6489  8.7598  1.1858  26.992  3.0545 29.536  2.0074 -2.544441      3.655094  
1 1 1 3   9  19 o 64.347  2.4475 42.702  2.1290  38.968  4.9694  45.501  3.7247  61.644  4.0307 67.050  2.7775 -5.406574      4.895047  
1 1 1 3   9  20 o 18.194  1.8780 3.4544  0.4528  2.2041  0.8482  4.8862  0.9713  14.417  3.0367 21.970  2.2105 -7.552618      3.756058  
1 1 1 3   9  21 o 10.411  1.8055 1.1535  0.2637  1.1620  0.5498  1.1456  0.5067  10.442  2.6318 10.380  2.4725 0.6175613E-01  3.611040  
1 1 1 3   9  22 o 33.348  2.0840 11.727  0.9821  12.006  2.0193  11.462  1.9121  33.707  2.9955 32.990  2.8981 0.7168961      4.167948  
1 1 1 3   9  23 o 20.548  1.7441 4.3201  0.4926  5.8919  1.2011  3.2275  0.8350  23.582  2.5467 17.515  2.3837 6.067356       3.488195  
1 1 1 3   9  24 o 18.079  1.5542 3.5752  0.3832  2.7272  0.7970  4.3607  0.7382  15.773  2.5265 20.385  1.8107 -4.611805      3.108327  
1 1 1 3   9  25 o 8.8649  2.0561 0.9380  0.2797  1.1609  0.7564  0.8072  0.4438  9.4790  3.2759 8.2508  2.4857 1.228148       4.112229  
1 1 1 3   10 0  o 138.823 1.5792 192.979 3.1001  195.613 6.2072  190.350 6.1934  139.770 2.2205 137.875 2.2460 1.895065       3.158336  
1 1 1 3   10 1  f 93.884  1.5316 88.182  2.0320  91.213  4.1912  85.329  3.9442  95.448  2.1955 92.321  2.1361 3.127083       3.063232  
1 1 1 3   10 2  o 125.865 1.4373 159.028 2.4986  162.385 4.4733  154.780 5.6599  127.388 1.7558 124.341 2.2760 3.046844       2.874500  
1 1 1 3   10 3  f 121.069 1.5426 146.824 2.6110  148.187 4.8173  145.210 5.7007  121.692 1.9793 120.446 2.3665 1.245354       3.085113  
1 1 1 3   10 4  o 39.793  1.1516 15.842  0.6480  16.025  1.2881  15.657  1.3038  40.024  1.6091 39.561  1.6479 0.4627686      2.303195  
1 1 1 3   10 5  o 99.550  1.4166 99.505  1.9466  102.025 3.4851  96.317  4.4094  100.989 1.7255 98.110  2.2472 2.878548       2.833213  
1 1 1 3   10 6  o 137.313 1.5320 188.561 2.9451  187.448 5.4335  189.878 6.4306  136.877 1.9848 137.748 2.3342 -0.8710632     3.063968  
1 1 1 3   10 7  o 215.409 1.8944 463.329 5.7221  449.876 10.549  479.278 12.506  212.014 2.4878 218.803 2.8577 -6.789368      3.788884  
1 1 1 3   10 8  o 34.057  2.1111 11.121  0.8050  10.376  1.1373  12.925  2.7546  32.204  1.7658 35.911  3.8353 -3.707481      4.222254  
1 1 1 3   10 9  o 332.350 1.7048 1103.94 7.8541  1091.32 14.032  1119.99 17.839  330.231 2.1246 334.469 2.6667 -4.238220      3.409610  
1 1 1 3   10 10 o 153.994 2.0183 237.521 4.3937  231.614 8.5983  243.694 8.9850  152.040 2.8277 155.949 2.8807 -3.908630      4.036623  
1 1 1 3   10 11 o 66.974  2.3374 43.713  1.8103  41.465  2.6200  48.739  5.8579  64.347  2.0358 69.600  4.2083 -5.252968      4.674839  
1 1 1 3   10 12 o 73.709  2.0366 53.284  1.6970  51.327  2.4322  57.802  5.6137  71.601  1.6984 75.817  3.7022 -4.216057      4.073158  
1 1 1 3   10 13 o 59.092  2.0025 35.035  1.6694  36.055  3.5078  34.108  3.1852  59.903  2.9279 58.281  2.7326 1.621403       4.005013  
1 1 1 3   10 14 o 77.798  2.7099 60.088  2.7708  56.859  4.4713  65.349  7.2857  75.219  2.9722 80.377  4.5322 -5.158264      5.419878  
1 1 1 3   10 15 o 117.460 1.9248 138.412 3.1395  137.481 5.6447  139.578 7.0739  117.066 2.4109 117.853 3.0012 -0.7869339     3.849590  
1 1 1 3   10 16 o 53.132  1.5204 28.378  1.1371  29.771  2.1966  26.882  2.3574  54.497  2.0154 51.767  2.2769 2.729534       3.040716  
1 1 1 3   10 17 o 19.657  2.1908 3.9995  0.5699  3.6602  1.3129  4.2596  1.0070  18.724  3.6358 20.590  2.4454 -1.865765      4.381642  
1 1 1 3   10 18 o 90.483  3.8352 85.008  4.6976  82.223  11.145  87.037  8.1205  88.692  6.2827 92.275  4.4002 -3.582977      7.670359  
1 1 1 3   10 19 f 91.387  3.3662 86.179  4.2757  79.826  7.5757  94.409  9.8155  87.880  4.3103 94.895  5.1718 -7.014122      6.732438  
1 1 1 3   10 20 o 15.042  1.9854 2.0951  0.3388  3.2075  1.1720  1.6428  0.4765  17.329  3.5040 12.756  1.8678 4.573474       3.970761  
1 1 1 3   10 21 o 28.471  2.1334 8.4016  0.8047  8.5552  2.0315  8.3009  1.3325  28.469  3.5679 28.473  2.3399 -0.4222870E-02 4.266740  
1 1 1 3   10 22 o 40.913  3.0136 18.492  1.6130  19.900  4.1980  17.613  2.6196  41.228  5.0911 40.599  3.2262 0.6297531      6.027288  
1 1 1 3   10 23 o 14.238  2.0474 2.1488  0.3711  2.8141  1.0155  1.7656  0.5847  15.711  3.3328 12.765  2.3790 2.945651       4.094809  
1 1 1 3   10 24 o 10.646  1.8282 1.2340  0.2390  1.3823  0.7631  1.1664  0.3479  10.717  3.2655 10.575  1.6449 0.1416464      3.656400  
1 1 1 3   10 25 o 10.855  3.1690 1.5529  0.7305  1.5529  0.7305  ?       ?       10.855  3.1690 ?       ?      ?              ?         
1 1 1 3   11 0  o 112.058 1.4561 125.377 2.2959  130.728 4.9342  120.721 4.2939  114.284 2.1588 109.832 1.9548 4.452499       2.912277  
1 1 1 3   11 1  f 86.283  1.3129 74.147  1.5755  71.308  2.8173  77.750  3.5742  84.422  1.6686 88.143  2.0275 -3.720268      2.625822  
1 1 1 3   11 2  o 146.921 1.4144 216.204 2.8841  217.880 5.2015  214.119 6.4732  147.571 1.7624 146.271 2.2128 1.300140       2.828832  
1 1 1 3   11 3  o 97.748  1.2309 95.433  1.6866  93.630  3.1144  97.563  3.6787  96.745  1.6096 98.750  1.8627 -2.004814      2.461745  
1 1 1 3   11 4  o 11.303  0.8181 1.2695  0.1293  1.5871  0.2828  1.0019  0.2383  12.597  1.1225 10.009  1.1904 2.588139       1.636224  
1 1 1 3   11 5  o 110.030 1.6185 122.133 2.3470  125.832 3.9008  116.545 5.8921  112.154 1.7390 107.906 2.7302 4.248306       3.237005  
1 1 1 3   11 6  o 77.795  1.9348 59.789  1.8174  58.148  2.7277  63.065  5.4456  76.238  1.7889 79.351  3.4313 -3.112640      3.869681  
1 1 1 3   11 7  o 106.209 2.1103 112.445 3.0942  109.119 5.4429  116.826 7.1706  104.412 2.6065 108.005 3.3196 -3.593147      4.220565  
1 1 1 3   11 8  o 252.929 2.0872 641.474 7.3860  650.793 13.689  630.553 16.041  254.957 2.6846 250.900 3.1967 4.057251       4.174426  
1 1 1 3   11 9  o 50.419  2.2269 25.470  1.5868  24.067  3.1277  26.915  3.2209  49.008  3.1910 51.831  3.1072 -2.822346      4.453854  
1 1 1 3   11 10 o 77.380  1.9285 59.248  2.0494  54.877  3.5217  65.331  4.9023  74.026  2.3787 80.734  3.0361 -6.707420      3.856931  
1 1 1 3   11 11 o 156.959 2.1128 246.965 4.5567  245.275 7.9898  249.209 10.604  156.409 2.5541 157.508 3.3663 -1.098923      4.225595  
1 1 1 3   11 12 o 90.200  1.6017 81.206  2.0209  77.837  3.6787  85.312  4.4846  88.147  2.0867 92.253  2.4306 -4.106339      3.203436  
1 1 1 3   11 13 o 151.490 2.1331 230.581 4.5662  216.475 8.9444  245.293 9.3286  146.751 3.0475 156.230 2.9856 -9.478943      4.266219  
1 1 1 3   11 14 o 80.045  2.5511 61.802  2.5781  54.901  3.9267  74.994  7.5062  73.949  2.6550 86.141  4.3569 -12.19209      5.102132  
1 1 1 3   11 15 o 44.340  1.4836 19.793  0.9240  18.256  1.9171  21.223  1.7836  42.664  2.2468 46.017  1.9379 -3.353577      2.967105  
1 1 1 3   11 16 o 41.768  1.6514 17.279  0.9608  15.251  1.6988  19.919  2.2116  38.993  2.1783 44.543  2.4826 -5.549458      3.302729  
1 1 1 3   11 17 o 56.653  2.1163 32.778  1.6368  29.118  3.6964  35.686  2.9377  53.710  3.4411 59.595  2.4647 -5.884640      4.232687  
1 1 1 3   11 18 o 73.331  2.5210 54.639  2.6144  54.491  5.2356  54.787  5.2222  73.229  3.5748 73.434  3.5557 -0.2049561     5.042057  
1 1 1 3   11 19 o 40.044  1.9242 16.458  1.0379  15.195  2.4549  17.384  1.7980  38.590  3.1808 41.499  2.1663 -2.908508      3.848410  
1 1 1 3   11 20 o 17.448  1.5095 3.0701  0.3668  2.3135  0.6749  3.9708  0.8035  15.095  2.2355 19.802  2.0289 -4.707144      3.018907  
1 1 1 3   11 21 o 20.147  1.4944 4.1269  0.4176  4.3022  0.9535  3.9904  0.7429  20.482  2.3276 19.813  1.8748 0.6695766      2.988745  
1 1 1 3   11 22 o 31.433  1.8484 10.358  0.8160  12.044  1.6745  8.7557  1.5916  34.012  2.4617 28.854  2.7580 5.157721       3.696794  
1 1 1 3   11 23 o 23.880  1.8462 5.9480  0.5619  6.8122  1.5692  5.4660  0.8753  24.818  3.1614 22.941  1.9078 1.877329       3.692451  
1 1 1 3   11 24 o 5.9936  1.6325 0.2954  0.1959  0.2357  0.4133  0.3492  0.3725  5.8407  2.3375 6.1465  2.2794 -0.3057947     3.264909  
1 1 1 3   11 25 o 8.1131  2.3436 0.7923  0.4016  0.7923  0.4016  ?       ?       8.1131  2.3436 ?       ?      ?              ?         
1 1 1 3   12 0  f 160.616 1.4736 259.052 3.2129  263.777 5.5513  252.561 7.6273  162.377 1.7094 158.855 2.4007 3.522644       2.947103  
1 1 1 3   12 1  o 27.844  1.4113 7.7638  0.5445  7.8140  0.9778  7.7007  1.2290  27.948  1.7493 27.741  2.2152 0.2069016      2.822600  
1 1 1 3   12 2  o 102.125 1.4572 104.364 2.0928  104.525 3.9472  104.182 4.4547  102.212 1.9309 102.037 2.1829 0.1749725      2.914337  
1 1 1 3   12 3  o 99.261  1.2197 98.574  1.6824  98.650  3.0372  98.479  3.7715  99.308  1.5292 99.214  1.9007 0.9365082E-01  2.439472  
1 1 1 3   12 4  o 163.306 1.5105 267.357 3.2324  269.157 5.2922  264.532 8.3051  164.033 1.6131 162.578 2.5542 1.455460       3.020956  
1 1 1 3   12 5  o 62.049  1.2402 39.303  0.9625  41.387  1.5269  35.748  2.6037  64.327  1.1869 59.771  2.1781 4.556320       2.480449  
1 1 1 3   12 6  o 19.395  1.3240 3.9657  0.3161  4.5100  0.5111  3.0839  0.8281  21.235  1.2035 17.554  2.3587 3.680403       2.648010  
1 1 1 3   12 7  o 83.699  2.0382 70.190  2.3902  70.763  4.4442  69.524  5.1716  84.077  2.6429 83.321  3.1034 0.7563324      4.076320  
1 1 1 3   12 8  o 257.216 2.6865 659.872 8.6594  651.636 13.462  674.722 24.274  255.130 2.6382 259.303 4.6806 -4.172150      5.372917  
1 1 1 3   12 9  f 136.082 1.6651 185.671 3.1777  188.738 5.9490  182.155 6.8216  137.304 2.1664 134.861 2.5291 2.443268       3.330105  
1 1 1 3   12 10 o 92.876  1.9627 86.611  2.5685  90.060  4.9713  82.925  5.3141  94.804  2.6219 90.949  2.9215 3.854965       3.925459  
1 1 1 3   12 11 o 57.327  1.7964 32.510  1.4263  29.322  2.4870  36.798  3.3444  54.090  2.2989 60.565  2.7610 -6.475288      3.592797  
1 1 1 3   12 12 o 102.327 2.1024 103.983 2.7062  101.001 4.2013  109.379 7.6049  100.396 2.0924 104.257 3.6472 -3.861832      4.204745  
1 1 1 3   12 13 o 23.008  1.3556 5.1279  0.4223  4.3000  0.6942  6.4140  1.0784  20.721  1.6751 25.294  2.1317 -4.573780      2.711120  
1 1 1 3   12 14 o 62.149  2.0336 38.269  1.6286  36.693  2.5786  40.969  4.4202  60.500  2.1311 63.799  3.4642 -3.298908      4.067201  
1 1 1 3   12 15 o 51.840  2.0189 27.031  1.4526  26.817  3.2606  27.202  2.6197  51.627  3.1578 52.054  2.5163 -0.4267731     4.037807  
1 1 1 3   12 16 o 106.861 2.5299 115.250 3.8224  112.614 7.6549  117.879 7.6347  105.628 3.6235 108.094 3.5315 -2.466103      5.059792  
1 1 1 3   12 17 o 129.736 2.8708 170.500 5.2670  168.488 10.508  172.523 10.560  128.962 4.0741 130.509 4.0457 -1.546539      5.741625  
1 1 1 3   12 18 o 86.598  5.0932 79.437  5.2532  82.733  15.728  77.784  7.8878  86.209  9.1217 86.988  4.5339 -0.7781296     10.18635  
1 1 1 3   12 19 o 89.941  4.2781 86.795  5.2195  89.072  12.517  85.167  8.9527  89.909  6.9611 89.974  4.9751 -0.6533813E-01 8.556203  
1 1 1 3   12 20 o 38.949  2.0879 15.659  1.0894  15.328  2.6574  15.889  1.8464  38.395  3.4606 39.504  2.3370 -1.109184      4.175767  
1 1 1 3   12 21 o 46.009  2.1764 22.268  1.3694  20.560  3.1105  23.612  2.4464  44.125  3.5247 47.894  2.5540 -3.768444      4.352707  
1 1 1 3   12 22 o 12.616  1.8353 1.7183  0.3225  1.2158  0.6344  2.2379  0.6559  10.534  2.9145 14.697  2.2314 -4.163065      3.670602  
1 1 1 3   12 23 o 14.708  1.4510 2.3434  0.2809  1.8579  0.6091  2.7588  0.5212  13.035  2.4271 16.380  1.5910 -3.345337      2.902076  
1 1 1 3   12 24 o 13.971  1.8569 2.3379  0.3382  1.6663  0.7760  2.8567  0.5995  11.563  3.2317 16.379  1.8300 -4.816150      3.713889  
1 1 1 3   12 25 o 6.9668  2.8990 0.4554  0.6679  0.4554  0.6679  ?       ?       6.9668  2.8990 ?       ?      ?              ?         
1 1 1 3   13 0  f 150.104 2.1542 225.568 4.5725  226.848 9.2275  224.311 9.0640  150.525 3.0651 149.682 3.0277 0.8422089      4.308379  
1 1 1 3   13 1  o 223.265 1.8085 504.445 5.1687  521.106 8.3226  477.142 13.639  228.230 1.8233 218.301 3.1239 9.928329       3.617086  
1 1 1 3   13 2  o 91.274  1.7285 83.067  1.9659  82.317  3.0437  84.434  5.5518  90.713  1.6777 91.836  3.0227 -1.123268      3.457069  
1 1 1 3   13 3  o 241.548 1.9739 584.328 6.0254  585.150 9.4799  582.893 16.535  241.840 1.9599 241.255 3.4269 0.5860748      3.947758  
1 1 1 3   13 4  o 404.340 2.7438 1650.60 14.252  1688.63 22.956  1588.33 37.588  410.720 2.7946 397.960 4.7226 12.75989       5.487529  
1 1 1 3   13 5  o 142.362 7.6511 207.520 5.7911  208.149 6.7046  203.537 42.501  144.221 2.3244 140.503 15.125 3.717804       15.30224  
1 1 1 3   13 6  o 83.995  2.1076 70.513  2.2806  70.132  3.6491  71.147  6.0812  83.717  2.1794 84.273  3.6080 -0.5552673     4.215172  
1 1 1 3   13 7  o 10.206  1.5756 1.0778  0.2296  0.6345  0.4509  1.5377  0.4678  8.0154  2.5240 12.397  1.8866 -4.381256      3.151208  
1 1 1 3   13 8  o 142.945 1.8678 203.004 3.6785  192.858 6.4037  216.698 8.6435  138.803 2.3067 147.086 2.9383 -8.282883      3.735561  
1 1 1 3   13 9  o 223.572 1.9877 500.110 6.1315  495.362 10.839  506.294 14.118  222.405 2.4367 224.738 3.1410 -2.332382      3.975345  
1 1 1 3   13 10 o 75.696  1.6821 57.338  1.7960  55.585  3.4186  59.278  3.7839  74.484  2.2948 76.908  2.4600 -2.424042      3.364207  
1 1 1 3   13 11 o 169.726 2.2233 288.879 5.2749  285.319 9.6607  293.160 11.619  168.633 2.8644 170.819 3.4011 -2.185318      4.446589  
1 1 1 3   13 12 o 131.098 1.9836 170.946 3.5302  162.773 5.9754  182.746 8.6268  127.391 2.3453 134.806 3.1997 -7.415176      3.967195  
1 1 1 3   13 13 o 127.384 2.5248 162.833 4.0384  161.344 6.2994  165.493 11.252  126.805 2.4839 127.962 4.3964 -1.156998      5.049584  
1 1 1 3   13 14 f 19.796  1.2506 3.8925  0.3471  3.4851  0.6303  4.3916  0.7723  18.654  1.6893 20.937  1.8444 -2.283066      2.501106  
1 1 1 3   13 15 o 35.968  1.3658 12.875  0.6903  11.396  1.2692  14.637  1.5132  33.722  1.8819 38.213  1.9800 -4.491684      2.731617  
1 1 1 3   13 16 o 99.431  3.2170 99.984  4.4935  94.247  8.2997  106.757 9.7985  96.413  4.3042 102.448 4.7822 -6.034729      6.433946  
1 1 1 3   13 17 o 54.078  1.7031 29.257  1.2961  26.802  2.4095  32.114  2.8051  51.644  2.3328 56.512  2.4819 -4.868046      3.406110  
1 1 1 3   13 18 o 35.256  1.4576 12.726  0.6790  11.424  1.6574  13.630  1.1503  33.656  2.4622 36.856  1.5606 -3.199631      2.915147  
1 1 1 3   13 19 o 34.823  1.8223 12.344  0.8587  12.077  2.0524  12.536  1.4764  34.412  2.9821 35.233  2.0952 -0.8208961     3.644515  
1 1 1 3   13 20 o 50.343  2.7063 26.878  1.7902  25.287  4.4566  27.946  2.9921  48.555  4.5892 52.130  2.8698 -3.574718      5.412638  
1 1 1 3   13 21 o 32.342  1.9244 10.845  0.8781  9.7562  1.7119  11.991  1.8028  30.646  2.7931 34.039  2.6481 -3.393036      3.848888  
1 1 1 3   13 22 o 27.448  1.8040 7.9349  0.6945  7.7615  1.4844  8.0874  1.3051  27.061  2.7427 27.836  2.3442 -0.7750645     3.608016  
1 1 1 3   13 23 o 28.755  2.8686 9.9429  1.0146  9.0970  2.5791  10.492  1.6727  26.379  5.0693 31.130  2.6866 -4.750467      5.737248  
1 1 1 3   13 24 o 12.779  2.0710 1.9285  0.3457  2.0864  0.9379  1.8364  0.5474  12.596  3.5633 12.962  2.1116 -0.3653965     4.141990  
1 1 1 3   13 25 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3   14 0  o 165.311 1.8062 273.171 4.2150  264.237 8.0760  282.924 8.8165  162.491 2.4850 168.131 2.6219 -5.640152      3.612448  
1 1 1 3   14 1  o 32.955  2.9954 10.892  1.3947  11.336  2.7705  10.443  2.8084  33.633  4.1188 32.278  4.3504 1.354683       5.990820  
1 1 1 3   14 2  o 122.718 1.9443 153.204 2.9349  159.094 4.5669  142.610 8.2129  126.106 1.8108 119.329 3.4413 6.776787       3.888603  
1 1 1 3   14 3  o 168.992 1.5994 286.524 3.6492  290.085 6.2357  281.501 8.7975  170.281 1.8310 167.704 2.6229 2.577133       3.198795  
1 1 1 3   14 4  o 165.498 2.1045 274.288 4.4163  274.456 6.9688  273.996 12.058  165.617 2.1039 165.379 3.6455 0.2382355      4.208992  
1 1 1 3   14 5  f 73.018  1.7315 53.381  1.4834  53.421  2.2008  53.299  4.5505  73.078  1.5058 72.958  3.1186 0.1201782      3.463074  
1 1 1 3   14 6  o 382.722 2.3514 1471.38 11.482  1482.97 18.272  1451.79 30.897  384.921 2.3735 380.524 4.0598 4.397064       4.702742  
1 1 1 3   14 7  o 334.799 1.6958 1119.59 7.8533  1102.80 13.940  1141.27 17.986  331.965 2.0996 337.634 2.6636 -5.668182      3.391582  
1 1 1 3   14 8  o 52.606  1.8138 27.481  1.2656  26.587  2.0779  28.874  3.2376  51.537  2.0160 53.676  3.0159 -2.139042      3.627603  
1 1 1 3   14 9  o 73.346  1.6301 53.147  1.6334  49.244  2.7771  58.720  3.9660  70.135  1.9798 76.557  2.5902 -6.421700      3.260206  
1 1 1 3   14 10 o 70.141  1.6099 49.014  1.5863  44.936  2.9174  53.874  3.4770  66.969  2.1781 73.314  2.3713 -6.345253      3.219862  
1 1 1 3   14 11 o 42.101  1.2525 17.655  0.7288  17.018  1.2831  18.493  1.6871  41.232  1.5559 42.969  1.9632 -1.737503      2.504979  
1 1 1 3   14 12 o 116.785 1.5414 134.330 2.2327  128.657 3.4091  145.098 6.4703  113.355 1.5037 120.214 2.6912 -6.858322      3.082771  
1 1 1 3   14 13 f 82.747  1.4152 68.602  1.6539  67.854  3.2030  69.401  3.4198  82.286  1.9463 83.209  2.0549 -0.9228668     2.830334  
1 1 1 3   14 14 o 65.505  1.8647 42.718  1.7028  39.520  3.0399  46.790  3.8713  62.761  2.4218 68.249  2.8362 -5.487324      3.729454  
1 1 1 3   14 15 o 45.776  1.7295 21.065  1.0961  21.335  1.9688  20.727  2.4730  46.127  2.1341 45.425  2.7220 0.7018204      3.458909  
1 1 1 3   14 16 o 123.081 2.4650 153.058 4.2713  150.971 8.9918  154.947 8.1363  122.215 3.6787 123.948 3.2821 -1.733559      4.930034  
1 1 1 3   14 17 o 130.859 2.6709 174.054 4.9345  161.188 9.8022  187.096 9.9365  125.923 3.8921 135.795 3.6586 -9.871719      5.341758  
1 1 1 3   14 18 o 16.839  1.6332 2.8612  0.3886  3.0012  0.7792  2.7218  0.7753  17.253  2.2580 16.424  2.3602 0.8286915      3.266410  
1 1 1 3   14 19 o 36.133  1.9899 13.286  0.9211  13.423  2.4722  13.204  1.4682  36.113  3.4228 36.152  2.0305 -0.3905106E-01 3.979824  
1 1 1 3   14 20 o 62.719  3.1029 42.204  2.6110  41.309  6.3115  42.835  4.4531  61.385  5.1409 64.054  3.4761 -2.668983      6.205840  
1 1 1 3   14 21 o 8.3733  1.5456 0.7468  0.1835  0.7166  0.4141  0.7708  0.3296  8.2299  2.3806 8.5168  1.9720 -0.2869406     3.091285  
1 1 1 3   14 22 o 6.4612  1.6479 0.3503  0.1893  0.1387  0.5414  0.4641  0.2910  6.2641  2.6086 6.6583  2.0142 -0.3941469     3.295742  
1 1 1 3   14 23 o 7.6642  2.0048 0.5389  0.2754  0.3845  0.7857  0.6222  0.4241  7.7174  3.1713 7.6111  2.4536 0.1063290      4.009638  
1 1 1 3   14 24 o 19.127  2.8841 5.1194  0.7505  4.9060  1.7339  5.2823  1.3234  17.567  4.8002 20.687  3.1985 -3.120220      5.768206  
1 1 1 3   14 25 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3   15 0  o 35.241  2.2403 12.114  1.0904  9.5365  1.8697  15.720  2.6162  30.863  3.0291 39.620  3.3016 -8.757408      4.480627  
1 1 1 3   15 1  o 157.029 2.4703 247.015 5.4843  249.820 10.871  244.158 11.069  157.933 3.4415 156.126 3.5448 1.807510       4.940585  
1 1 1 3   15 2  o 54.466  1.6197 29.646  1.0826  29.554  1.6581  29.820  3.1195  54.355  1.5252 54.578  2.8578 -0.2231293     3.239380  
1 1 1 3   15 3  o 81.375  2.0132 66.505  2.2959  69.285  4.3277  63.364  4.8903  83.200  2.6008 79.551  3.0737 3.649094       4.026398  
1 1 1 3   15 4  o 43.668  3.0998 19.994  1.5051  21.441  2.2152  16.925  4.6954  46.287  2.3929 41.049  5.7193 5.237839       6.199688  
1 1 1 3   15 5  o 129.438 1.5882 168.628 2.5897  171.173 4.0808  164.208 7.0875  130.808 1.5599 128.067 2.7671 2.741043       3.176474  
1 1 1 3   15 6  o 76.554  1.7227 58.687  1.8632  59.792  3.6595  57.541  3.7959  77.291  2.3673 75.818  2.5033 1.473373       3.445397  
1 1 1 3   15 7  o 208.473 2.1264 435.387 6.2681  429.494 12.364  441.448 12.714  207.045 2.9857 209.901 3.0285 -2.855698      4.252809  
1 1 1 3   15 8  o 83.640  1.6619 68.952  1.8884  76.842  4.6615  63.578  3.1743  87.583  2.6612 79.697  1.9915 7.886269       3.323850  
1 1 1 3   15 9  o 30.591  1.3890 9.3283  0.5981  8.5821  1.1129  10.195  1.2929  29.276  1.9006 31.906  2.0260 -2.630131      2.777989  
1 1 1 3   15 10 o 65.605  1.1957 43.087  1.1089  42.864  2.1783  43.318  2.2587  65.434  1.6645 65.777  1.7169 -0.3431168     2.391312  
1 1 1 3   15 11 o 73.007  1.5586 52.735  1.5209  49.923  2.5085  57.065  3.8634  70.599  1.7766 75.414  2.5615 -4.814987      3.117249  
1 1 1 3   15 12 o 12.708  1.0805 1.6093  0.1913  1.5419  0.3434  1.6940  0.4318  12.411  1.3836 13.006  1.6599 -0.5947800     2.160947  
1 1 1 3   15 13 o 74.105  1.3828 55.029  1.4484  52.193  2.8582  57.942  2.9363  72.168  1.9803 76.042  1.9307 -3.874634      2.765696  
1 1 1 3   15 14 o 56.809  1.7309 32.275  1.3848  30.195  2.5903  34.665  2.9754  54.857  2.3610 58.761  2.5318 -3.904690      3.461825  
1 1 1 3   15 15 o 55.446  1.7247 30.879  1.3515  29.463  2.6956  32.302  2.7103  54.166  2.4883 56.725  2.3890 -2.558773      3.449475  
1 1 1 3   15 16 o 115.648 3.0300 135.849 4.3772  135.024 12.187  136.312 6.8305  114.937 5.3018 116.359 2.9351 -1.422203      6.059986  
1 1 1 3   15 17 o 41.008  1.2616 16.894  0.7291  16.679  1.5260  17.091  1.3960  40.750  1.8724 41.267  1.6915 -0.5165443     2.523270  
1 1 1 3   15 18 o 39.364  1.5468 15.337  0.8459  12.105  1.4828  19.630  1.9696  34.637  2.1405 44.091  2.2336 -9.453800      3.093641  
1 1 1 3   15 19 o 66.020  3.3045 46.516  3.0632  42.638  6.3198  50.164  5.9443  63.044  5.0123 68.996  4.3077 -5.952465      6.609010  
1 1 1 3   15 20 o 79.518  3.1371 69.349  3.4279  62.825  7.5833  74.731  6.2558  75.135  5.0465 83.901  3.7280 -8.766541      6.274152  
1 1 1 3   15 21 o 8.2052  1.8586 0.6917  0.2431  0.6460  0.5420  0.7290  0.4410  8.1050  2.7754 8.3055  2.4729 -0.2005148     3.717295  
1 1 1 3   15 22 o 28.628  2.3467 9.0596  0.8759  8.8788  2.2239  9.1771  1.4449  27.782  4.0025 29.474  2.4512 -1.692345      4.693427  
1 1 1 3   15 23 o 9.2758  1.7973 0.9698  0.2588  0.5343  0.5232  1.3962  0.5123  7.3798  2.7068 11.172  2.3653 -3.792144      3.594606  
1 1 1 3   15 24 o 11.441  1.9299 1.6430  0.3281  1.0027  0.7426  2.1500  0.5879  8.9629  3.2309 13.919  2.1118 -4.955756      3.859804  
1 1 1 3   16 0  o 84.889  2.4337 71.887  2.9007  76.354  6.3396  68.119  5.3475  87.303  3.6308 82.476  3.2419 4.826866       4.867486  
1 1 1 3   16 1  o 58.051  2.3557 33.984  1.8526  35.189  3.2098  32.339  4.3814  59.291  2.7068 56.810  3.8562 2.481113       4.711383  
1 1 1 3   16 2  o 121.327 2.3222 147.520 3.6839  147.878 6.0076  146.953 9.5240  121.555 2.4712 121.098 3.9323 0.4570389      4.644343  
1 1 1 3   16 3  o 82.296  1.9772 67.480  2.0252  66.697  3.1299  68.914  5.7379  81.647  1.9167 82.945  3.4589 -1.297256      3.954465  
1 1 1 3   16 4  o 155.131 2.0409 240.703 3.9707  240.009 6.1953  241.942 11.058  154.873 2.0001 155.389 3.5582 -0.5160828     4.081815  
1 1 1 3   16 5  o 141.546 2.3128 201.364 4.1789  203.294 6.6572  198.109 11.225  142.519 2.3355 140.573 3.9926 1.946472       4.625542  
1 1 1 3   16 6  o 48.065  2.7305 22.883  1.7455  21.785  2.8636  24.596  4.4706  46.633  3.0704 49.497  4.5160 -2.864796      5.460942  
1 1 1 3   16 7  o 141.736 1.7038 200.931 3.3052  199.522 5.7481  202.837 7.7769  141.181 2.0357 142.291 2.7327 -1.110123      3.407655  
1 1 1 3   16 8  o 146.791 2.0469 213.990 3.6761  209.486 5.5859  222.661 10.752  144.655 1.9308 148.927 3.6099 -4.271881      4.093791  
1 1 1 3   16 9  o 69.350  1.1752 47.779  1.1409  43.761  2.0636  52.748  2.5514  66.118  1.5605 72.582  1.7576 -6.463219      2.350434  
1 1 1 3   16 10 o 84.250  1.8116 70.682  2.0350  68.721  3.3698  73.671  5.1373  82.827  2.0342 85.673  2.9982 -2.845978      3.623120  
1 1 1 3   16 11 o 74.827  1.5383 56.145  1.6277  56.738  3.2396  55.545  3.2712  75.227  2.1532 74.428  2.1976 0.7989120      3.076646  
1 1 1 3   16 12 o 125.884 1.9042 157.556 3.1761  151.752 5.2017  166.655 8.1560  123.034 2.1139 128.734 3.1678 -5.699654      3.808334  
1 1 1 3   16 13 o 66.946  1.6697 44.554  1.5565  41.187  2.7684  48.879  3.5555  64.098  2.1595 69.793  2.5472 -5.695404      3.339415  
1 1 1 3   16 14 o 72.149  2.2162 52.098  2.2192  50.020  3.9451  54.770  5.0728  70.557  2.7957 73.741  3.4396 -3.184273      4.432491  
1 1 1 3   16 15 o 67.709  1.9374 46.181  1.8496  43.859  3.7895  48.395  3.6132  66.025  2.8698 69.392  2.6035 -3.367432      3.874753  
1 1 1 3   16 16 o 111.275 2.5991 125.194 4.0862  124.478 7.9570  125.950 8.3999  110.978 3.5849 111.572 3.7643 -0.5937729     5.198269  
1 1 1 3   16 17 o 76.342  2.3864 59.180  2.5755  58.187  5.0510  60.213  5.2552  75.703  3.3361 76.982  3.4133 -1.279068      4.772843  
1 1 1 3   16 18 o 45.329  3.1813 0.0000  0.0000  ?       ?       20.985  2.8841  ?       ?      45.329  3.1813 ?              ?         
1 1 1 3   16 19 o 32.869  1.9026 11.125  0.8375  10.700  2.0332  11.422  1.4241  32.188  3.1583 33.550  2.1223 -1.362137      3.805107  
1 1 1 3   16 20 o 8.4588  1.6861 0.7235  0.1990  0.2930  0.7042  0.8931  0.2773  7.5142  3.0328 9.4034  1.4746 -1.889267      3.372254  
1 1 1 3   16 21 o 9.5369  1.9402 0.9725  0.2786  0.5461  0.7846  1.2074  0.4321  8.4171  3.2616 10.657  2.1021 -2.239564      3.880330  
1 1 1 3   16 22 f 19.503  2.1315 4.2722  0.5247  3.8780  1.3001  4.5389  0.8797  18.188  3.7026 20.817  2.1128 -2.629383      4.262992  
1 1 1 3   16 23 o 19.706  2.3878 4.6655  0.5968  4.5899  1.5044  4.7153  0.9892  18.677  4.1372 20.735  2.3853 -2.058067      4.775535  
1 1 1 3   16 24 o 15.254  2.4430 3.1639  0.5092  3.1622  0.9165  3.1659  1.1455  15.785  3.0112 14.723  3.8477 1.061185       4.885933  
1 1 1 3   17 0  o 109.509 2.3326 119.960 3.5946  117.619 6.7572  122.620 7.6803  108.378 3.1174 110.640 3.4708 -2.261734      4.665297  
1 1 1 3   17 1  o 147.406 2.8085 217.766 5.8543  215.357 11.606  220.218 11.814  146.584 3.9587 148.227 3.9849 -1.642990      5.617044  
1 1 1 3   17 2  o 118.892 3.1758 142.312 5.2175  137.505 11.769  146.139 9.3726  117.036 5.0279 120.748 3.8811 -3.712746      6.351546  
1 1 1 3   17 3  o 267.443 2.5923 711.440 8.7478  697.345 13.652  736.580 24.351  263.930 2.5863 270.956 4.4935 -7.026672      5.184627  
1 1 1 3   17 4  o 138.643 2.3198 193.412 3.6412  194.842 5.2937  190.263 11.664  139.546 1.8968 137.740 4.2341 1.805984       4.639559  
1 1 1 3   17 5  o 209.354 2.4586 438.660 6.2495  437.280 9.4929  441.318 18.292  209.010 2.2709 209.698 4.3614 -0.6874084     4.917234  
1 1 1 3   17 6  o 89.330  1.4446 80.344  1.7261  82.348  2.9209  77.448  4.2198  90.717  1.6099 87.942  2.3992 2.774803       2.889250  
1 1 1 3   17 7  o 106.093 1.4504 112.564 2.1271  111.710 3.7786  113.665 4.8667  105.647 1.7883 106.538 2.2840 -0.8913727     2.900840  
1 1 1 3   17 8  o 130.630 2.5568 172.282 4.4332  175.376 7.4078  167.671 11.040  132.229 2.8011 129.031 4.2781 3.197556       5.113520  
1 1 1 3   17 9  o 160.274 2.4090 257.930 5.4399  254.938 10.326  261.261 11.496  159.328 3.2405 161.219 3.5654 -1.891327      4.817971  
1 1 1 3   17 10 f 103.307 2.0435 106.398 2.8121  103.292 4.6493  111.151 7.1166  101.496 2.2904 105.118 3.3850 -3.622833      4.087086  
1 1 1 3   17 11 o 94.553  1.3259 89.130  1.5705  88.007  2.4405  91.156  4.4058  93.769  1.3014 95.337  2.3106 -1.568352      2.651891  
1 1 1 3   17 12 o 101.611 1.1620 103.403 1.6698  102.358 3.3315  104.454 3.3478  101.096 1.6477 102.126 1.6391 -1.030670      2.324098  
1 1 1 3   17 13 o 73.831  2.0778 54.507  2.1244  52.480  3.7576  57.145  4.8877  72.300  2.5986 75.362  3.2428 -3.062134      4.155533  
1 1 1 3   17 14 o 33.907  1.3068 11.496  0.6184  8.8341  1.1548  14.564  1.3314  29.688  1.9450 38.127  1.7460 -8.439098      2.613671  
1 1 1 3   17 15 o 41.770  1.3567 17.465  0.7999  16.459  1.5283  18.569  1.6785  40.512  1.8862 43.027  1.9505 -2.515095      2.713322  
1 1 1 3   17 16 o 136.505 3.0561 189.865 5.8885  186.450 11.314  193.571 12.279  135.310 4.1809 137.699 4.4586 -2.389114      6.112212  
1 1 1 3   17 17 o 21.871  1.3577 4.6927  0.4098  5.8637  0.9867  3.8607  0.7010  24.140  2.0436 19.602  1.7880 4.538002       2.715379  
1 1 1 3   17 18 o 26.824  1.4709 7.3841  0.5422  5.2686  1.0647  9.5792  1.1047  22.811  2.3337 30.837  1.7913 -8.025663      2.941892  
1 1 1 3   17 19 o 62.535  3.6955 42.931  3.2439  37.244  6.4668  48.656  6.5091  57.992  5.5756 67.078  4.8519 -9.086349      7.391082  
1 1 1 3   17 20 o 30.909  1.9509 9.7250  0.7672  10.639  2.1301  9.2104  1.1990  31.759  3.3535 30.059  1.9944 1.700203       3.901755  
1 1 1 3   17 21 o 15.831  2.0043 2.6096  0.3803  3.0462  1.1291  2.3879  0.5734  16.415  3.5402 15.247  1.8806 1.168485       4.008669  
1 1 1 3   17 22 o 7.0646  1.6373 0.5085  0.1926  0.3616  0.4358  0.6248  0.3450  6.5298  2.4567 7.5994  2.1650 -1.069607      3.274523  
1 1 1 3   17 23 o 15.003  2.4496 2.8661  0.4993  2.7472  1.1829  2.9529  0.8639  14.168  3.9999 15.839  2.8290 -1.671663      4.899271  
1 1 1 3   17 24 o 7.6852  1.7729 0.6216  0.2082  1.3307  0.6086  0.2530  0.3164  10.048  2.8793 5.3226  2.0694 4.725096       3.545794  
1 1 1 3   18 0  o 68.984  1.4818 47.439  1.4302  45.531  2.6060  49.761  3.1698  67.456  1.9316 70.513  2.2477 -3.056641      2.963672  
1 1 1 3   18 1  o 101.128 2.8744 102.554 4.0860  102.759 7.6901  102.323 8.7183  101.252 3.7975 101.003 4.3159 0.2490387      5.748731  
1 1 1 3   18 2  o 185.123 9.7524 375.405 12.526  388.854 15.448  317.756 66.220  196.953 3.9218 173.294 19.106 23.65935       19.50476  
1 1 1 3   18 3  o 127.116 2.1043 164.630 3.1341  170.021 4.6959  153.813 9.4235  130.357 1.8012 123.874 3.8037 6.482971       4.208577  
1 1 1 3   18 4  o 73.863  1.2768 54.644  1.2490  54.832  2.0697  54.358  3.1496  74.033  1.3978 73.693  2.1370 0.3401794      2.553556  
1 1 1 3   18 5  o 125.574 2.0591 158.674 3.4194  161.183 5.6802  154.879 8.5913  126.880 2.2384 124.269 3.4568 2.611290       4.118199  
1 1 1 3   18 6  o 102.087 1.5554 104.212 2.2326  102.165 4.1787  106.559 4.7939  101.020 2.0682 103.154 2.3237 -2.134102      3.110801  
1 1 1 3   18 7  o 131.621 1.7838 172.923 3.2023  169.089 5.5069  178.251 7.6522  129.929 2.1192 133.313 2.8700 -3.384171      3.567619  
1 1 1 3   18 8  o 46.445  1.7865 21.060  1.0595  19.506  1.6467  23.865  2.9716  44.133  1.8655 48.757  3.0474 -4.623577      3.573046  
1 1 1 3   18 9  o 88.013  1.6813 77.535  2.0886  74.371  3.9920  81.007  4.3806  86.138  2.3172 89.888  2.4367 -3.749924      3.362579  
1 1 1 3   18 10 o 59.134  1.5445 35.122  1.2710  34.472  2.8171  35.657  2.3158  58.618  2.4029 59.651  1.9411 -1.032871      3.089025  
1 1 1 3   18 11 o 72.402  1.7243 51.948  1.5924  50.152  2.5001  55.100  4.3863  70.756  1.7667 74.048  2.9618 -3.291824      3.448669  
1 1 1 3   18 12 o 124.211 1.7992 154.412 3.0275  152.450 5.1604  157.197 7.3248  123.328 2.0922 125.095 2.9277 -1.766815      3.598407  
1 1 1 3   18 13 o 110.367 1.8584 123.114 2.8311  128.935 5.1119  115.890 6.3453  113.371 2.2545 107.363 2.9551 6.008812       3.716898  
1 1 1 3   18 14 o 101.759 1.8126 104.020 2.6069  103.463 5.1051  104.601 5.3273  101.490 2.5151 102.028 2.6107 -0.5389252     3.625119  
1 1 1 3   18 15 o 80.470  2.2960 65.334  2.6094  67.193  5.1270  63.408  5.3138  81.658  3.1393 79.282  3.3512 2.375435       4.591922  
1 1 1 3   18 16 o 16.773  1.4556 2.7309  0.3345  3.8092  0.8235  1.9934  0.5632  19.463  2.1157 14.084  1.9997 5.379043       2.911169  
1 1 1 3   18 17 o 73.509  2.7833 56.385  2.7952  49.913  6.2696  61.593  5.0440  69.313  4.5227 77.706  3.2456 -8.393341      5.566687  
1 1 1 3   18 18 o 91.330  4.7922 95.550  5.7106  82.621  13.731  104.756 9.7766  83.540  8.2182 99.121  4.9317 -15.58137      9.584341  
1 1 1 3   18 19 o 25.018  2.1313 6.7248  0.6616  5.5646  1.7348  7.4401  1.0695  22.963  3.7774 27.073  1.9753 -4.109491      4.262681  
1 1 1 3   18 20 o 6.9933  1.4971 0.4923  0.1691  0.2728  0.3438  0.7049  0.3329  5.8518  2.1859 8.1348  2.0462 -2.283014      2.994161  
1 1 1 3   18 21 o 16.288  1.7387 2.7590  0.3941  3.1519  0.9083  2.4577  0.6963  17.239  2.6343 15.336  2.2700 1.903202       3.477419  
1 1 1 3   18 22 o 16.056  2.1019 2.9754  0.4481  2.4030  1.0030  3.4378  0.8101  14.147  3.5480 17.965  2.2547 -3.818359      4.203835  
1 1 1 3   18 23 o 15.263  3.1154 0.0000  0.0000  ?       ?       2.8771  0.9181  ?       ?      15.263  3.1154 ?              ?         
1 1 1 3   18 24 o 7.4458  2.7906 0.6795  0.5612  0.6795  0.5612  ?       ?       7.4458  2.7906 ?       ?      ?              ?         
1 1 1 3   19 0  o 66.034  1.5585 42.967  1.3998  39.616  2.3580  47.864  3.4448  62.922  1.8737 69.147  2.4909 -6.224358      3.116994  
1 1 1 3   19 1  o 57.442  2.1948 33.085  1.7657  32.642  3.8224  33.466  3.2816  57.076  3.3485 57.808  2.8384 -0.7314491     4.389626  
1 1 1 3   19 2  o 64.144  1.8473 41.211  1.5687  41.156  3.9638  41.246  2.5961  64.091  3.0923 64.197  2.0220 -0.1054840     3.694690  
1 1 1 3   19 3  o 287.751 3.3070 831.180 13.439  870.635 28.017  794.810 25.826  294.278 4.7603 281.224 4.5918 13.05429       6.614011  
1 1 1 3   19 4  o 180.774 1.9385 329.128 4.4419  333.935 7.0399  320.909 12.037  182.656 1.9271 178.892 3.3642 3.764130       3.877091  
1 1 1 3   19 5  o 53.206  1.0057 28.295  0.7560  26.678  1.4647  30.020  1.5624  51.637  1.4183 54.775  1.4262 -3.138157      2.011361  
1 1 1 3   19 6  o 121.719 1.4900 147.975 2.4614  145.917 4.2060  150.879 5.9341  120.732 1.7419 122.707 2.4180 -1.975136      2.980085  
1 1 1 3   19 7  o 73.085  1.1524 53.310  1.1601  52.258  2.0359  54.702  2.6965  72.260  1.4088 73.909  1.8242 -1.649704      2.304854  
1 1 1 3   19 8  o 135.909 1.6885 184.524 3.1734  180.181 5.6151  190.168 7.2978  134.112 2.0934 137.706 2.6498 -3.593063      3.376950  
1 1 1 3   19 9  o 78.910  1.6347 62.054  1.6624  60.861  2.6498  64.064  4.4614  77.951  1.6996 79.869  2.7929 -1.917725      3.269437  
1 1 1 3   19 10 o 8.8227  1.4082 0.7855  0.1667  0.6208  0.2805  1.0267  0.4111  7.7173  1.8407 9.9280  2.1317 -2.210728      2.816407  
1 1 1 3   19 11 o 47.536  1.6045 22.543  1.0278  22.009  1.7307  23.323  2.5303  46.869  1.8464 48.203  2.6247 -1.333405      3.209056  
1 1 1 3   19 12 o 77.191  1.8392 60.202  1.8853  61.749  3.1604  57.916  4.6727  78.488  2.0133 75.894  3.0784 2.594139       3.678334  
1 1 1 3   19 13 f 100.650 1.5795 101.633 2.2471  97.385  4.4739  105.920 4.5146  98.531  2.2703 102.769 2.1965 -4.237053      3.158927  
1 1 1 3   19 14 o 32.820  1.4077 10.635  0.6442  8.7417  1.1421  13.085  1.4778  29.524  1.9342 36.115  2.0459 -6.591259      2.815450  
1 1 1 3   19 15 o 40.662  1.7477 16.633  0.9954  16.521  2.1587  16.730  1.8470  40.516  2.6640 40.808  2.2630 -0.2918930     3.495446  
1 1 1 3   19 16 o 70.544  2.6481 50.416  2.6255  45.450  4.8359  56.315  5.7442  66.812  3.6190 74.276  3.8668 -7.464584      5.296151  
1 1 1 3   19 17 o 80.761  3.0571 67.375  3.4487  63.190  6.2226  72.577  7.7365  78.199  3.9787 83.322  4.6425 -5.123154      6.114146  
1 1 1 3   19 18 o 63.659  3.4467 43.619  3.0965  39.627  6.0496  47.806  6.3434  60.562  4.9945 66.756  4.7511 -6.193676      6.893386  
1 1 1 3   19 19 o 25.996  1.2646 6.8514  0.4642  6.2826  0.8965  7.4621  0.9625  24.876  1.8019 27.116  1.7748 -2.240744      2.529182  
1 1 1 3   19 20 o 26.983  2.0415 7.6711  0.7679  7.8395  1.7086  7.5336  1.3947  27.115  3.1506 26.850  2.5972 0.2655983      4.083063  
1 1 1 3   19 21 o 27.541  2.3000 8.3034  0.8502  8.6351  2.0895  8.0759  1.4334  27.545  3.7929 27.537  2.6027 0.8045197E-02  4.599994  
1 1 1 3   19 22 o 12.042  1.7293 1.5400  0.2683  2.1683  0.7217  1.1682  0.4272  13.797  2.7120 10.288  2.1463 3.509766       3.458551  
1 1 1 3   19 23 o 7.2211  1.4355 0.5890  0.1566  0.4236  0.3079  0.7601  0.3185  6.2504  2.0919 8.1918  1.9662 -1.941404      2.870940  
1 1 1 3   19 24 o 6.8069  2.7078 0.5512  0.5512  0.5512  0.5512  ?       ?       6.8069  2.7078 ?       ?      ?              ?         
1 1 1 3   20 0  o 63.032  1.6461 39.744  1.4653  38.511  2.8222  41.075  3.0477  62.018  2.2753 64.046  2.3793 -2.027470      3.292168  
1 1 1 3   20 1  o 56.314  4.1633 31.671  2.0466  31.412  2.6453  32.557  9.0416  56.008  2.3616 56.619  7.9846 -0.6112061     8.326512  
1 1 1 3   20 2  o 138.362 2.4962 192.042 4.8834  197.054 9.7963  187.059 9.7376  140.167 3.4945 136.557 3.5654 3.609436       4.992350  
1 1 1 3   20 3  o 36.541  1.7032 13.303  0.8748  14.482  1.9081  12.305  1.6154  38.026  2.5089 35.056  2.3040 2.969955       3.406344  
1 1 1 3   20 4  o 12.574  1.5116 1.5616  0.1820  1.5039  0.2441  1.7307  0.7162  12.262  0.9952 12.886  2.8547 -0.6238060     3.023239  
1 1 1 3   20 5  o 138.932 2.0453 193.622 3.4961  193.648 5.3726  193.574 10.010  139.063 1.9317 138.802 3.6058 0.2607269      4.090639  
1 1 1 3   20 6  o 215.157 1.7943 462.278 5.3058  450.635 9.2539  477.925 12.436  212.070 2.1818 218.244 2.8491 -6.173813      3.588572  
1 1 1 3   20 7  o 22.989  1.3024 5.0322  0.3866  4.2840  0.5969  6.4074  1.0970  20.689  1.4425 25.289  2.1690 -4.599819      2.604839  
1 1 1 3   20 8  o 87.925  1.5655 77.501  1.9324  77.460  3.6125  77.549  4.1551  87.915  2.0546 87.934  2.3626 -0.1915741E-01 3.131008  
1 1 1 3   20 9  o 90.954  1.0478 82.927  1.3349  81.543  2.8854  84.119  2.4840  90.238  1.5988 91.670  1.3549 -1.432343      2.095647  
1 1 1 3   20 10 o 57.126  1.9555 32.562  1.5437  31.104  2.7101  34.492  3.5865  55.678  2.4337 58.575  3.0615 -2.897259      3.910949  
1 1 1 3   20 11 f 36.272  1.4379 13.041  0.7288  11.553  1.3039  14.926  1.6523  33.956  1.9199 38.587  2.1410 -4.631145      2.875776  
1 1 1 3   20 12 o 9.9993  1.4539 0.9926  0.2014  0.5938  0.3483  1.5392  0.4775  7.6062  2.1779 12.392  1.9265 -4.786027      2.907700  
1 1 1 3   20 13 o 109.772 2.5593 120.704 3.9143  130.663 8.8923  112.873 6.9922  113.704 3.9103 105.840 3.3032 7.864021       5.118694  
1 1 1 3   20 14 o 58.390  2.0148 34.324  1.6617  31.885  3.2783  36.830  3.3697  56.278  2.9126 60.502  2.7847 -4.224304      4.029634  
1 1 1 3   20 15 o 53.332  1.9684 28.691  1.4573  28.626  2.6228  28.773  3.2796  53.316  2.4597 53.349  3.0737 -0.3300095E-01 3.936739  
1 1 1 3   20 16 o 8.2182  1.6308 0.6742  0.1786  0.6554  0.2677  0.7118  0.5363  7.9213  1.7370 8.5151  2.7605 -0.5937538     3.261509  
1 1 1 3   20 17 o 33.120  1.6291 11.080  0.7614  10.177  1.4503  12.077  1.6028  31.707  2.2871 34.533  2.3206 -2.826580      3.258226  
1 1 1 3   20 18 o 54.906  3.8256 33.894  2.4946  30.343  7.0537  35.837  3.8595  51.033  6.9110 58.779  3.2831 -7.746834      7.651147  
1 1 1 3   20 19 o 33.161  1.9705 11.449  0.9174  12.811  1.8168  10.060  1.8530  35.246  2.5773 31.076  2.9814 4.170481       3.940997  
1 1 1 3   20 20 o 27.776  2.0602 8.1318  0.8001  8.9995  1.7969  7.4353  1.4425  28.994  3.0987 26.558  2.7157 2.436106       4.120328  
1 1 1 3   20 21 o 17.384  1.7996 3.1883  0.4188  3.5250  1.0591  2.9682  0.6926  17.929  2.9537 16.838  2.0565 1.090263       3.599151  
1 1 1 3   20 22 o 19.693  2.8019 5.0365  0.7174  4.7724  1.7870  5.2136  1.1986  18.001  4.8529 21.386  2.8023 -3.385038      5.603867  
1 1 1 3   20 23 o 16.901  2.9845 4.4869  0.7179  4.0698  1.5958  4.8279  1.3048  15.107  4.7467 18.694  3.6192 -3.586270      5.969067  
1 1 1 3   21 0  o 47.959  2.0775 23.156  1.2450  23.420  1.9455  22.689  3.4576  48.368  2.0111 47.550  3.6358 0.8183212      4.154939  
1 1 1 3   21 1  o 114.563 2.0128 131.757 2.9290  132.367 4.6362  130.709 7.9540  114.987 2.0160 114.139 3.4844 0.8483734      4.025519  
1 1 1 3   21 2  o 119.356 1.9350 142.523 3.0562  143.983 7.7568  141.574 5.0432  119.807 3.2372 118.906 2.1207 0.9012222      3.869996  
1 1 1 3   21 3  o 48.762  1.9348 23.756  1.3060  24.518  2.9951  23.167  2.3158  49.439  3.0291 48.085  2.4081 1.354507       3.869629  
1 1 1 3   21 4  o 72.399  1.6020 52.455  1.6383  49.679  3.1582  55.446  3.4041  70.414  2.2426 74.385  2.2882 -3.971436      3.203899  
1 1 1 3   21 5  o 143.855 2.5428 206.569 4.7700  201.658 7.6932  214.583 12.554  141.788 2.7129 145.922 4.3015 -4.134003      5.085541  
1 1 1 3   21 6  o 246.932 2.0105 610.164 6.8481  599.654 12.070  623.947 15.829  244.579 2.4675 249.284 3.1748 -4.705505      4.020939  
1 1 1 3   21 7  o 60.129  1.5700 36.298  1.0577  36.384  1.5260  36.106  3.4465  60.295  1.2654 59.964  2.8738 0.3308830      3.140065  
1 1 1 3   21 8  o 162.169 2.1575 264.362 4.9479  266.609 9.8859  262.110 9.9056  162.864 3.0350 161.475 3.0672 1.388916       4.315004  
1 1 1 3   21 9  o 36.983  1.2635 13.750  0.6572  12.692  1.3532  14.750  1.2778  35.590  1.9010 38.376  1.6648 -2.786255      2.526997  
1 1 1 3   21 10 o 123.238 1.6630 152.550 2.8163  153.956 4.9652  150.708 6.5070  123.945 2.0030 122.531 2.6552 1.414375       3.326012  
1 1 1 3   21 11 o 70.268  1.9839 49.222  1.8515  47.734  3.0480  51.524  4.7165  68.989  2.2091 71.548  3.2960 -2.559021      3.967872  
1 1 1 3   21 12 o 80.710  2.3072 65.607  2.5648  65.915  4.5388  65.206  5.8972  80.996  2.8019 80.424  3.6663 0.5722504      4.614391  
1 1 1 3   21 13 o 24.648  1.3298 5.9558  0.4345  5.4591  0.7028  6.7601  1.1381  23.344  1.5053 25.952  2.1927 -2.607954      2.659642  
1 1 1 3   21 14 o 105.633 3.1933 113.412 4.7637  109.689 9.1678  117.438 9.9163  103.872 4.4130 107.395 4.6167 -3.523048      6.386615  
1 1 1 3   21 15 o 18.031  1.3450 3.2685  0.3428  3.3717  0.6819  3.1643  0.6892  18.319  1.8612 17.743  1.9421 0.5758801      2.689967  
1 1 1 3   21 16 o 16.500  1.4842 2.6359  0.3325  2.0570  0.5459  3.5374  0.8502  14.289  1.9103 18.710  2.2721 -4.420617      2.968443  
1 1 1 3   21 17 o 35.738  1.6066 12.972  0.8094  13.182  1.5580  12.745  1.6847  36.065  2.1600 35.412  2.3788 0.6530533      3.213117  
1 1 1 3   21 18 o 14.072  1.7155 2.0659  0.3318  1.8279  0.6672  2.3015  0.6601  13.119  2.6356 15.025  2.1968 -1.905741      3.431079  
1 1 1 3   21 19 o 31.105  2.1769 10.265  0.9119  10.045  2.1903  10.422  1.5623  30.510  3.5894 31.699  2.4643 -1.188421      4.353891  
1 1 1 3   21 20 o 8.7319  1.8099 0.8128  0.2380  0.6387  0.4395  1.0185  0.5191  7.8181  2.4955 9.6458  2.6221 -1.827792      3.619799  
1 1 1 3   21 21 o 8.3278  1.5045 0.7599  0.1779  0.6925  0.3830  0.8183  0.3321  7.9658  2.2848 8.6897  1.9580 -0.7239213     3.009042  
1 1 1 3   21 22 o 7.1538  1.7768 0.5388  0.2167  0.4943  0.5644  0.5665  0.3517  7.1830  2.7699 7.1246  2.2263 0.5848742E-01  3.553683  
1 1 1 3   21 23 o 15.222  2.7053 3.5465  0.5867  3.1907  1.2318  3.8701  1.1202  13.893  4.1322 16.551  3.4928 -2.657728      5.410563  
1 1 1 3   22 0  o 20.645  2.1148 4.2638  0.6114  4.4285  1.3455  4.1266  1.1207  21.004  3.2030 20.285  2.7624 0.7188244      4.229698  
1 1 1 3   22 1  o 120.634 2.6234 142.827 4.2368  128.822 6.9239  164.907 10.917  113.298 3.0557 127.971 4.2652 -14.67404      5.246838  
1 1 1 3   22 2  o 133.933 2.8520 180.778 5.3725  176.737 11.340  184.416 10.210  132.454 4.2806 135.412 3.7699 -2.958420      5.703976  
1 1 1 3   22 3  o 115.869 2.4311 134.921 3.9837  135.030 7.9541  134.812 7.9808  115.917 3.4309 115.821 3.4453 0.9587860E-01  4.862246  
1 1 1 3   22 4  o 69.228  1.8841 47.354  1.5830  45.845  2.3825  50.341  4.7170  67.666  1.7605 70.790  3.3317 -3.124199      3.768190  
1 1 1 3   22 5  o 106.659 1.6460 114.254 2.4536  116.818 4.5434  111.244 5.3344  107.985 2.1037 105.334 2.5321 2.650803       3.292006  
1 1 1 3   22 6  o 97.938  1.4896 94.840  1.5556  93.105  2.1714  99.224  5.4848  96.460  1.1256 99.417  2.7585 -2.957352      2.979279  
1 1 1 3   22 7  o 57.595  1.6508 32.710  1.1629  31.476  1.7578  35.122  3.4359  56.065  1.5676 59.124  2.9056 -3.059307      3.301529  
1 1 1 3   22 8  o 117.432 1.3891 133.682 1.9998  153.304 6.0065  123.888 2.9979  123.616 2.4295 111.249 1.3474 12.36613       2.778106  
1 1 1 3   22 9  o 36.955  1.5449 13.684  0.7912  13.618  1.4159  13.768  1.7933  36.864  1.9204 37.045  2.4205 -0.1809578     3.089733  
1 1 1 3   22 10 o 83.889  2.3163 69.632  2.0129  68.193  2.7702  73.456  7.3631  82.514  1.6786 85.264  4.3178 -2.749451      4.632649  
1 1 1 3   22 11 o 76.412  1.9713 59.705  1.9777  63.666  3.3170  53.856  4.8981  79.686  2.0813 73.137  3.3486 6.548470       3.942697  
1 1 1 3   22 12 o 24.594  1.2252 5.9113  0.4041  5.2948  0.6609  6.8814  1.0398  22.994  1.4370 26.195  1.9848 -3.201897      2.450382  
1 1 1 3   22 13 o 78.575  2.4573 62.661  2.7091  55.963  5.5594  69.027  5.2839  74.400  3.7362 82.750  3.1927 -8.350777      4.914503  
1 1 1 3   22 14 o 81.671  2.4484 66.958  2.7344  63.305  4.6844  72.081  6.5690  79.170  2.9584 84.173  3.9021 -5.002426      4.896804  
1 1 1 3   22 15 o 77.725  2.9911 61.851  3.2465  59.910  5.8967  64.229  7.2233  76.547  3.8517 78.903  4.5773 -2.355461      5.982244  
1 1 1 3   22 16 o 106.251 2.4554 116.420 3.6606  124.790 7.0414  107.357 7.6242  110.465 3.1872 102.037 3.7360 8.428185       4.910787  
1 1 1 3   22 17 o 11.291  1.2682 1.3065  0.1940  1.2973  0.3493  1.3179  0.4366  11.345  1.5392 11.237  2.0159 0.1082134      2.536401  
1 1 1 3   22 18 o 23.429  1.3763 5.5974  0.4531  5.3672  0.9532  5.8060  0.8638  22.941  2.0775 23.917  1.8057 -0.9763374     2.752604  
1 1 1 3   22 19 o 26.821  2.4368 7.8302  0.8793  7.3304  2.0749  8.1977  1.5261  25.702  4.0365 27.939  2.7311 -2.236803      4.873607  
1 1 1 3   22 20 o 16.346  1.8539 2.8926  0.4156  2.5550  0.8392  3.2238  0.8232  15.197  2.8659 17.496  2.3525 -2.298978      3.707822  
1 1 1 3   22 21 o 19.539  2.6093 4.6623  0.6649  4.4574  1.6169  4.8053  1.1292  18.278  4.4571 20.800  2.7144 -2.522696      5.218611  
1 1 1 3   22 22 f 15.579  2.5098 3.2626  0.5549  2.6288  1.1969  3.8104  1.0346  13.341  4.0947 17.818  2.9033 -4.477360      5.019592  
1 1 1 3   22 23 o 6.9678  1.8910 0.5584  0.2616  0.4264  0.6834  0.6403  0.4239  6.7564  2.8774 7.1791  2.4545 -0.4226451     3.782045  
1 1 1 3   23 0  o 128.924 2.3038 166.622 4.1859  160.304 7.9077  173.729 8.8940  126.354 3.1292 131.494 3.3819 -5.139809      4.607506  
1 1 1 3   23 1  o 209.300 2.6182 440.533 7.7493  447.522 15.594  433.628 15.405  210.953 3.6960 207.648 3.7093 3.304825       5.236382  
1 1 1 3   23 2  o 53.886  1.2964 29.720  0.9327  25.624  2.1959  32.745  1.6214  50.572  2.1711 57.200  1.4173 -6.628407      2.592736  
1 1 1 3   23 3  f 144.436 2.8039 209.630 5.6776  205.877 10.494  214.054 12.370  143.096 3.6668 145.777 4.2429 -2.680862      5.607836  
1 1 1 3   23 4  o 59.908  1.6146 35.891  1.3459  36.776  3.0276  35.182  2.4229  60.558  2.4998 59.259  2.0443 1.298752       3.229268  
1 1 1 3   23 5  o 15.256  1.0898 2.2502  0.2189  1.9786  0.3477  2.7115  0.5906  14.060  1.2364 16.452  1.7951 -2.391635      2.179681  
1 1 1 3   23 6  o 98.051  1.4746 95.992  2.0192  100.496 4.5071  92.336  3.6581  100.106 2.2512 95.995  1.9054 4.111526       2.949257  
1 1 1 3   23 7  o 89.212  1.1159 78.760  1.1122  77.312  1.5916  82.118  3.6932  87.908  0.9052 90.516  2.0401 -2.608055      2.231889  
1 1 1 3   23 8  o 61.746  1.4460 38.460  1.2145  39.803  2.1189  36.656  2.8454  63.040  1.6806 60.451  2.3535 2.589233       2.891980  
1 1 1 3   23 9  o 20.152  1.2627 3.9987  0.3218  3.8180  0.4993  4.3262  0.9048  19.531  1.2783 20.773  2.1779 -1.242115      2.525334  
1 1 1 3   23 10 o 116.446 2.0123 135.155 2.9924  131.985 4.7204  140.645 8.1745  114.735 2.0571 118.157 3.4592 -3.422531      4.024595  
1 1 1 3   23 11 o 69.160  2.1676 47.957  2.0536  46.997  3.5642  49.261  4.8452  68.404  2.6053 69.915  3.4651 -1.510582      4.335230  
1 1 1 3   23 12 o 98.252  2.2576 97.325  2.5704  97.355  3.7855  97.261  8.0073  98.526  1.9211 97.979  4.0862 0.5471725      4.515293  
1 1 1 3   23 13 o 78.629  2.6936 62.344  2.9030  60.662  5.0360  64.632  6.8541  77.521  3.2481 79.738  4.2979 -2.217186      5.387263  
1 1 1 3   23 14 o 49.276  1.9559 24.508  1.3470  24.242  2.4670  24.828  2.9668  49.025  2.5161 49.526  2.9952 -0.5009384     3.911736  
1 1 1 3   23 15 o 35.526  2.0739 12.834  1.0409  12.635  2.0206  13.044  2.1468  35.257  2.8656 35.795  2.9987 -0.5380898     4.147758  
1 1 1 3   23 16 o 58.768  2.5423 35.747  2.1115  35.327  4.1213  36.189  4.3297  58.452  3.5254 59.084  3.6641 -0.6311760     5.084648  
1 1 1 3   23 17 o 63.368  3.9149 44.783  3.4680  47.171  6.5552  42.102  7.3636  65.772  4.9833 60.964  6.0393 4.807606       7.829805  
1 1 1 3   23 18 f 16.878  1.6707 2.8913  0.3708  3.1336  0.9702  2.7415  0.6001  17.344  2.7970 16.412  1.8282 0.9318771      3.341430  
1 1 1 3   23 19 o 13.118  1.9269 1.9603  0.3184  1.4137  0.8549  2.2847  0.5073  11.285  3.4601 14.950  1.6966 -3.665225      3.853715  
1 1 1 3   23 20 o 29.793  3.5802 11.394  1.4150  11.460  3.2736  11.344  2.4924  28.580  5.9260 31.007  4.0190 -2.427732      7.160324  
1 1 1 3   23 21 o 9.2122  1.8737 0.9850  0.2578  0.9048  0.5176  1.0646  0.5137  8.8467  2.6883 9.5777  2.6108 -0.7309999     3.747479  
1 1 1 3   23 22 o 16.921  3.2321 4.9046  0.8148  4.5586  2.0955  5.1248  1.3333  14.406  5.3938 19.436  3.5629 -5.030103      6.464276  
1 1 1 3   24 0  o 36.308  2.5471 13.250  1.3073  13.678  2.6743  12.842  2.5576  36.879  3.6257 35.737  3.5784 1.142685       5.094226  
1 1 1 3   24 1  o 86.230  2.3114 74.634  2.8115  72.922  5.3625  76.520  5.9099  85.207  3.1468 87.254  3.3866 -2.046440      4.622891  
1 1 1 3   24 2  o 152.932 3.1288 235.581 6.7406  226.342 12.692  246.046 14.376  149.801 4.2361 156.063 4.6058 -6.262589      6.257637  
1 1 1 3   24 3  o 45.326  1.7272 20.599  1.0793  20.527  1.9085  20.693  2.4843  45.253  2.1086 45.399  2.7360 -0.1457634     3.454313  
1 1 1 3   24 4  o 88.204  1.6630 77.106  1.5560  75.870  2.1683  80.247  5.5107  87.066  1.2452 89.342  3.0840 -2.276733      3.325919  
1 1 1 3   24 5  o 38.547  1.2087 14.677  0.5783  14.193  0.8858  15.589  1.6657  37.659  1.1761 39.434  2.1120 -1.775513      2.417322  
1 1 1 3   24 6  o 73.501  1.7551 53.545  1.1831  52.932  1.5530  55.504  4.9672  72.731  1.0676 74.271  3.3439 -1.539711      3.510242  
1 1 1 3   24 7  o 70.650  1.6841 51.123  1.3212  52.789  1.9158  47.421  4.2569  72.621  1.3191 68.679  3.0991 3.941689       3.368119  
1 1 1 3   24 8  o 23.107  1.3218 5.3435  0.4270  5.2834  0.7823  5.4158  0.9401  22.968  1.7030 23.246  2.0220 -0.2785568     2.643662  
1 1 1 3   24 9  o 46.102  1.5588 20.887  0.9757  18.808  1.6301  23.987  2.4303  43.321  1.8815 48.883  2.4858 -5.562702      3.117582  
1 1 1 3   24 10 o 7.4557  1.3048 0.5295  0.1187  0.4289  0.1729  0.7501  0.3792  6.4204  1.3856 8.4911  2.2113 -2.070722      2.609585  
1 1 1 3   24 11 o 87.908  1.4621 77.433  1.7667  76.857  3.0993  78.197  4.1088  87.566  1.7697 88.250  2.3279 -0.6844864     2.924229  
1 1 1 3   24 12 o 133.371 2.3517 179.309 4.4131  177.580 8.3171  181.264 9.4019  132.751 3.1326 133.991 3.5084 -1.240280      4.703396  
1 1 1 3   24 13 o 50.462  1.7352 25.679  1.2351  24.797  2.5410  26.513  2.4034  49.601  2.5614 51.322  2.3414 -1.721382      3.470339  
1 1 1 3   24 14 o 41.132  1.9344 17.025  1.1095  16.196  1.9951  18.062  2.4995  40.052  2.4906 42.213  2.9606 -2.160683      3.868898  
1 1 1 3   24 15 o 51.071  2.1152 26.437  1.5167  24.192  2.7815  29.128  3.3356  48.747  2.8530 53.394  3.1236 -4.647305      4.230426  
1 1 1 3   24 16 o 54.299  3.4479 31.780  2.6455  30.235  5.1328  33.424  5.4592  52.962  4.8458 55.635  4.9062 -2.672874      6.895836  
1 1 1 3   24 17 o 23.507  1.3097 5.5877  0.4286  5.3508  0.7685  5.8864  0.9691  22.981  1.6720 24.033  2.0162 -1.051971      2.619324  
1 1 1 3   24 18 o 13.768  1.8503 1.9568  0.3324  2.3394  0.8632  1.7172  0.5406  14.615  3.0526 12.921  2.0919 1.694144       3.700621  
1 1 1 3   24 19 o 10.683  1.7276 1.2741  0.2574  0.8573  0.6146  1.5744  0.4428  8.9963  2.9555 12.370  1.7899 -3.374202      3.455234  
1 1 1 3   24 20 o 11.386  1.8955 1.4386  0.2923  1.6799  0.7034  1.2671  0.5001  12.091  2.9345 10.681  2.4000 1.409457       3.790941  
1 1 1 3   24 21 o 17.669  1.7015 3.2099  0.3877  5.0794  1.1410  2.2477  0.5873  20.963  2.7216 14.374  2.0428 6.588369       3.402949  
1 1 1 3   24 22 o 14.709  2.2778 2.9434  0.4619  3.4214  0.9617  2.5018  0.8887  16.056  3.1058 13.362  3.3329 2.694343       4.555676  
1 1 1 3   25 0  o 212.345 3.7048 457.830 11.125  456.249 22.070  459.437 22.432  211.996 5.2053 212.694 5.2734 -0.6975098     7.409698  
1 1 1 3   25 1  o 5.3888  1.2411 0.2593  0.1110  0.1284  0.1984  0.4258  0.2521  4.3292  1.6495 6.4485  1.8550 -2.119262      2.482256  
1 1 1 3   25 2  o 35.940  2.7668 12.562  1.2915  11.140  2.0241  15.069  3.5685  33.290  3.0401 38.589  4.6237 -5.298637      5.533600  
1 1 1 3   25 3  o 110.590 2.1018 119.781 1.9249  117.463 2.4384  128.469 9.1402  108.342 1.1253 112.837 4.0502 -4.494331      4.203628  
1 1 1 3   25 4  o 43.798  1.6034 19.231  0.9922  17.951  1.9429  20.567  2.0278  42.307  2.2961 45.289  2.2387 -2.981155      3.206882  
1 1 1 3   25 5  o 82.918  1.1237 68.471  1.2539  66.781  2.1066  70.956  3.0978  81.682  1.2895 84.155  1.8405 -2.473335      2.247320  
1 1 1 3   25 6  o 133.696 1.1424 179.229 2.0756  180.400 3.5787  177.611 4.9416  134.248 1.3329 133.145 1.8557 1.102814       2.284793  
1 1 1 3   25 7  o 132.941 1.8076 177.900 3.0787  175.182 8.2183  179.527 4.9228  132.015 3.1127 133.867 1.8387 -1.852219      3.615160  
1 1 1 3   25 8  o 66.585  2.2178 44.302  2.0509  41.933  3.6390  47.361  4.6995  64.598  2.8166 68.572  3.4267 -3.973938      4.435696  
1 1 1 3   25 9  o 82.480  2.0437 68.236  1.6761  68.085  2.2775  68.656  6.3473  82.466  1.3809 82.494  3.8471 -0.2738953E-01 4.087462  
1 1 1 3   25 10 o 42.082  1.2438 17.770  0.7362  18.116  1.3989  17.385  1.5543  42.521  1.6449 41.643  1.8662 0.8783417      2.487662  
1 1 1 3   25 11 o 118.769 1.5794 141.777 2.6466  146.182 5.1552  137.129 5.4389  120.688 2.1358 116.851 2.3273 3.836456       3.158753  
1 1 1 3   25 12 o 43.823  1.6305 19.134  0.9792  18.122  1.6842  20.539  2.3389  42.484  1.9822 45.163  2.5894 -2.679779      3.261012  
1 1 1 3   25 13 o 56.210  1.9180 31.815  1.5031  30.863  2.7153  32.996  3.3669  55.323  2.4540 57.098  2.9483 -1.774921      3.836012  
1 1 1 3   25 14 o 27.693  1.6301 7.7579  0.6359  6.7834  1.2391  8.7852  1.3063  25.894  2.3926 29.492  2.2147 -3.598343      3.260284  
1 1 1 3   25 15 o 16.532  1.2775 2.7654  0.2966  2.6360  0.6246  2.8824  0.5649  16.152  1.9336 16.912  1.6700 -0.7599564     2.554901  
1 1 1 3   25 16 o 8.8860  1.4175 0.8204  0.1671  0.7788  0.2784  0.8827  0.4179  8.6399  1.6710 9.1320  2.2903 -0.4921312     2.835064  
1 1 1 3   25 17 o 22.187  1.4981 4.9588  0.4590  4.4566  0.7944  5.6462  1.0872  20.924  1.8982 23.450  2.3181 -2.526316      2.996157  
1 1 1 3   25 18 o 30.053  2.3931 9.5952  0.9971  11.756  2.3535  8.0068  1.7300  32.787  3.5891 27.319  3.1663 5.468176       4.786152  
1 1 1 3   25 19 o 17.229  1.4424 3.0951  0.3509  3.2529  0.7335  2.9503  0.6726  17.635  2.0798 16.823  1.9991 0.8121853      2.884742  
1 1 1 3   25 20 o 25.901  2.5981 8.0596  0.9368  9.0251  2.1371  7.3061  1.6680  26.881  3.9751 24.920  3.3466 1.960964       5.196282  
1 1 1 3   25 21 o 13.446  1.8615 2.1399  0.3418  2.1717  0.6250  2.1015  0.7544  13.905  2.2474 12.987  2.9682 0.9184875      3.723045  
1 1 1 3   25 22 f 14.471  3.4580 4.6699  0.8360  5.8517  1.8611  3.7062  1.5178  15.920  5.1406 13.021  4.6266 2.898009       6.915965  
1 1 1 3   26 0  o 78.126  2.7232 61.499  2.9942  60.971  5.6515  62.095  6.3681  77.804  3.6318 78.449  4.0588 -0.6441727     5.446466  
1 1 1 3   26 1  o 107.954 2.0904 119.340 2.7354  110.005 7.7911  124.391 4.2155  104.487 3.7283 111.422 1.8917 -6.934990      4.180733  
1 1 1 3   26 2  o 45.437  1.9268 21.119  1.1912  23.566  2.1485  18.073  2.6733  48.479  2.2158 42.396  3.1528 6.083881       3.853585  
1 1 1 3   26 3  o 118.671 3.3134 0.0000  0.0000  ?       ?       141.699 7.8641  ?       ?      118.671 3.3134 ?              ?         
1 1 1 3   26 4  o 38.638  2.1708 15.373  1.0271  13.808  2.8553  16.252  1.6042  37.006  3.8578 40.269  1.9918 -3.262333      4.341690  
1 1 1 3   26 5  o 155.592 2.1301 243.760 4.6226  237.927 10.138  248.650 8.4969  153.803 3.2957 157.380 2.6995 -3.577148      4.260162  
1 1 1 3   26 6  o 49.785  1.2542 24.010  0.7976  21.791  1.2338  28.067  2.2557  46.658  1.3222 52.912  2.1315 -6.253571      2.508316  
1 1 1 3   26 7  o 51.857  1.6128 26.526  1.0742  25.226  1.6912  28.791  2.9448  50.181  1.6850 53.532  2.7505 -3.350967      3.225640  
1 1 1 3   26 8  o 68.945  1.3852 47.791  1.3244  48.979  2.3986  46.326  2.9574  69.924  1.7151 67.967  2.1756 1.956627       2.770370  
1 1 1 3   26 9  f 85.831  1.6108 75.571  1.3615  77.400  1.8578  70.556  5.0961  87.942  1.0563 83.720  3.0435 4.221878       3.221615  
1 1 1 3   26 10 o 54.059  1.8214 29.453  1.2647  29.676  2.0268  29.083  3.3633  54.400  1.8628 53.718  3.1305 0.6818085      3.642823  
1 1 1 3   26 11 o 56.112  2.2438 32.110  1.6390  33.272  2.6928  30.302  4.1879  57.539  2.3400 54.685  3.8291 2.854282       4.487516  
1 1 1 3   26 12 o 57.855  1.8846 33.669  1.5053  32.858  2.6538  34.731  3.4782  57.118  2.3231 58.592  2.9682 -1.473782      3.769182  
1 1 1 3   26 13 o 54.310  2.1189 29.986  1.6243  30.444  3.1556  29.499  3.3473  54.771  2.8807 53.850  3.1080 0.9213219      4.237744  
1 1 1 3   26 14 o 56.273  2.2789 32.413  1.8124  31.598  3.5297  33.274  3.7254  55.565  3.1762 56.981  3.2690 -1.415947      4.557898  
1 1 1 3   26 15 o 62.446  2.9968 41.415  2.6065  42.124  4.7828  40.565  5.7283  63.405  3.7716 61.487  4.6581 1.917591       5.993598  
1 1 1 3   26 16 o 5.8836  1.2863 0.3509  0.1179  0.3302  0.2350  0.3717  0.2365  5.7445  1.8237 6.0228  1.8146 -0.2783017     2.572683  
1 1 1 3   26 17 o 42.916  2.4726 19.836  1.4977  21.515  3.1448  18.309  2.8596  44.622  3.5239 41.209  3.4696 3.412449       4.945254  
1 1 1 3   26 18 o 35.119  2.8613 13.974  1.3869  15.227  3.2325  13.032  2.4290  35.973  4.4930 34.266  3.5443 1.707157       5.722681  
1 1 1 3   26 19 o 6.1086  1.4183 0.3691  0.1407  0.2622  0.3698  0.4348  0.2271  5.8404  2.2441 6.3768  1.7350 -0.5363803     2.836587  
1 1 1 3   26 20 o 14.519  2.0152 2.4542  0.3925  2.9787  0.9135  2.0592  0.6881  15.764  3.0052 13.275  2.6857 2.489725       4.030435  
1 1 1 3   26 21 o 7.2180  1.7068 0.5868  0.1895  0.8216  0.5226  0.4531  0.2973  8.1105  2.7253 6.3256  2.0554 1.784967       3.413507  
1 1 1 3   27 0  o 94.907  2.9935 88.572  3.1619  84.919  4.4888  97.276  10.696  91.999  2.4396 97.816  5.4675 -5.816772      5.987062  
1 1 1 3   27 1  o 17.611  1.6702 3.0231  0.4035  2.4928  0.6794  3.7984  0.9933  15.768  2.1545 19.454  2.5528 -3.686217      3.340419  
1 1 1 3   27 2  o 51.345  1.7797 26.622  1.2567  25.186  2.8527  27.753  2.2462  50.075  2.8484 52.615  2.1346 -2.540367      3.559472  
1 1 1 3   27 3  o 29.143  2.2054 8.3659  0.8111  9.1745  2.2963  7.9243  1.2541  30.173  3.8051 28.113  2.2305 2.060385       4.410707  
1 1 1 3   27 4  o 113.306 1.1069 128.832 1.7344  126.220 3.9232  130.902 3.1088  112.256 1.7475 114.356 1.3593 -2.100021      2.213880  
1 1 1 3   27 5  o 29.993  1.9973 9.0677  0.8106  8.8636  1.9398  9.2142  1.3924  29.678  3.2680 30.308  2.2971 -0.6294937     3.994546  
1 1 1 3   27 6  o 106.316 1.4908 112.941 2.2331  105.054 4.1894  121.946 4.7824  102.363 2.0463 110.269 2.1685 -7.905579      2.981596  
1 1 1 3   27 7  o 78.026  1.0929 61.695  1.0872  63.821  1.7446  58.180  2.8853  79.859  1.0923 76.193  1.8934 3.666016       2.185895  
1 1 1 3   27 8  o 50.113  1.6199 24.622  1.0824  22.359  1.7612  28.231  2.8084  47.227  1.8646 52.999  2.6495 -5.772564      3.239866  
1 1 1 3   27 9  o 6.5236  1.3353 0.4192  0.1350  0.5866  0.2014  0.0787  0.4097  7.5329  1.3889 5.5143  2.2811 2.018625       2.670648  
1 1 1 3   27 10 o 79.618  2.0926 64.659  2.0594  66.632  3.2115  61.131  5.7410  81.495  1.9703 77.741  3.6924 3.754150       4.185192  
1 1 1 3   27 11 o 113.796 2.5698 131.796 4.1071  134.322 7.7504  128.949 8.7373  115.088 3.3671 112.505 3.8831 2.582993       5.139637  
1 1 1 3   27 12 o 44.038  1.8546 19.883  1.0771  21.022  1.8118  18.214  2.6565  45.713  1.9817 42.363  3.1353 3.349827       3.709102  
1 1 1 3   27 13 o 20.208  1.5051 4.1203  0.4276  4.8264  0.8955  3.4749  0.8185  21.871  2.0471 18.545  2.2068 3.326477       3.010133  
1 1 1 3   27 14 o 15.040  1.0039 2.2875  0.2118  2.4858  0.4096  2.0750  0.4387  15.726  1.3022 14.355  1.5282 1.371675       2.007776  
1 1 1 3   27 15 o 76.232  4.3092 66.320  4.6373  62.454  9.2918  70.171  9.2575  73.681  6.3054 78.782  5.8754 -5.100624      8.618493  
1 1 1 3   27 16 o 31.414  1.8808 10.230  0.8268  10.248  1.5299  10.207  1.7992  31.538  2.4255 31.289  2.8751 0.2491589      3.761551  
1 1 1 3   27 17 o 27.900  1.8802 8.1970  0.7383  8.5104  1.4218  7.8585  1.5359  28.539  2.4910 27.261  2.8169 1.277674       3.760357  
1 1 1 3   27 18 o 7.8044  1.9133 0.5771  0.2362  0.8686  0.6651  0.4166  0.3663  9.0551  3.0745 6.5537  2.2784 2.501380       3.826698  
1 1 1 3   27 19 o 9.3889  1.9167 0.9872  0.2553  1.0749  0.6785  0.9343  0.4094  9.6300  3.1033 9.1478  2.2502 0.4821415      3.833311  
1 1 1 3   27 20 o 12.377  2.2874 1.9603  0.3984  2.0538  0.9316  1.8905  0.6960  12.321  3.5728 12.433  2.8572 -0.1117496     4.574774  
1 1 1 3   27 21 o 15.113  2.5414 3.3871  0.5296  3.4137  0.9347  3.3522  1.2219  16.034  3.0254 14.191  4.0843 1.842803       5.082739  
1 1 1 3   28 0  o 132.337 1.8017 176.109 3.3621  163.484 6.8034  188.442 6.6468  127.617 2.6656 137.057 2.4248 -9.440247      3.603476  
1 1 1 3   28 1  o 31.561  2.2966 10.028  1.0200  10.204  1.9416  9.8338  2.1488  31.863  3.0468 31.258  3.4372 0.6047039      4.593192  
1 1 1 3   28 2  o 93.723  2.9162 0.0000  0.0000  ?       ?       88.263  5.4662  ?       ?      93.723  2.9162 ?              ?         
1 1 1 3   28 3  o 105.218 0.9410 108.538 1.3126  100.178 2.1268  122.014 3.4285  100.055 1.0628 110.380 1.5531 -10.32484      1.881903  
1 1 1 3   28 4  o 20.479  1.7463 3.7770  0.4279  5.6726  1.4289  2.9668  0.6107  23.751  3.0081 17.208  1.7746 6.543135       3.492518  
1 1 1 3   28 5  o 18.718  1.4604 3.4724  0.3634  3.7133  0.9303  3.3180  0.5963  19.236  2.4181 18.201  1.6382 1.035379       2.920744  
1 1 1 3   28 6  o 64.716  2.0554 42.323  1.8613  39.204  3.9446  45.109  3.5243  62.415  3.1600 67.016  2.6294 -4.601295      4.110855  
1 1 1 3   28 7  o 97.763  0.7925 94.931  0.6910  94.295  0.8993  97.042  2.9838  97.098  0.4631 98.427  1.5158 -1.329170      1.584925  
1 1 1 3   28 8  o 74.210  2.0253 54.656  1.0675  54.213  1.3026  56.670  5.9145  73.606  0.8848 74.813  3.9528 -1.206757      4.050665  
1 1 1 3   28 9  o 54.478  1.6419 29.712  1.2317  29.071  2.1597  30.561  2.8664  53.828  2.0061 55.128  2.5997 -1.299816      3.283769  
1 1 1 3   28 10 o 85.597  1.3947 72.812  1.5829  69.820  2.5917  77.507  4.0667  83.438  1.5531 87.757  2.3170 -4.318909      2.789369  
1 1 1 3   28 11 o 54.884  1.7735 30.996  1.2813  33.403  2.1667  27.512  3.1358  57.650  1.8792 52.117  3.0084 5.533531       3.547089  
1 1 1 3   28 12 o 108.715 3.1118 123.037 4.7644  126.057 9.1484  119.755 9.9420  110.343 4.1454 107.087 4.6420 3.256050       6.223598  
1 1 1 3   28 13 f 6.9177  1.0793 0.4954  0.1008  0.4625  0.1769  0.5389  0.2344  6.6621  1.3743 7.1732  1.6645 -0.5111613     2.158573  
1 1 1 3   28 14 o 40.958  2.1919 17.339  1.2635  17.461  2.3997  17.203  2.6684  41.188  2.9131 40.728  3.2759 0.4596214      4.383777  
1 1 1 3   28 15 o 6.0743  1.3448 0.3675  0.1250  0.3490  0.2134  0.3935  0.3015  5.8235  1.7171 6.3251  2.0702 -0.5016861     2.689657  
1 1 1 3   28 16 o 38.999  2.2236 16.251  1.2185  18.322  2.4443  14.193  2.4297  41.639  2.9351 36.360  3.3412 5.278637       4.447280  
1 1 1 3   28 17 o 16.064  1.3280 2.6564  0.2997  2.2125  0.5697  3.1489  0.6322  14.632  1.9467 17.495  1.8068 -2.862967      2.655971  
1 1 1 3   28 18 o 12.180  2.1078 1.7161  0.3804  1.0569  0.8785  2.2196  0.6709  9.9009  3.5196 14.459  2.3201 -4.557735      4.215562  
1 1 1 3   28 19 o 9.4446  1.9861 1.0524  0.2816  1.0657  0.6456  1.0421  0.4995  9.4346  3.0258 9.4547  2.5734 -0.2014637E-01 3.972152  
1 1 1 3   28 20 o 12.249  2.2987 2.0178  0.4071  1.7959  0.8092  2.2424  0.8191  11.453  3.3327 13.045  3.1669 -1.592422      4.597409  
1 1 1 3   29 0  o 32.888  2.6061 10.915  1.2107  11.275  2.3884  10.546  2.4553  33.447  3.5705 32.330  3.7972 1.116356       5.212257  
1 1 1 3   29 1  o 16.525  1.6295 2.7324  0.3796  2.9082  0.8075  2.5764  0.7165  17.024  2.3718 16.027  2.2352 0.9973335      3.259075  
1 1 1 3   29 2  o 119.747 2.5040 144.379 4.2372  139.070 8.2258  150.019 8.7385  117.489 3.5007 122.005 3.5812 -4.516052      5.007949  
1 1 1 3   29 3  f 112.149 2.1233 124.850 3.0986  133.386 8.2582  119.724 4.9595  115.049 3.5890 109.250 2.2698 5.799675       4.246515  
1 1 1 3   29 4  o 95.996  1.4949 93.491  1.9061  87.005  4.6682  97.967  3.2215  93.095  2.5072 98.897  1.6287 -5.802109      2.989824  
1 1 1 3   29 5  o 68.637  1.2245 46.819  1.1170  45.321  1.8391  49.137  2.8446  67.277  1.3668 69.996  2.0320 -2.719688      2.448906  
1 1 1 3   29 6  f 15.538  0.9197 2.3846  0.1982  1.7455  0.3538  3.1981  0.4504  13.203  1.3399 17.872  1.2600 -4.669621      1.839302  
1 1 1 3   29 7  o 105.434 2.2696 112.487 3.2738  109.239 7.6046  114.943 5.7486  103.964 3.6573 106.904 2.6887 -2.939285      4.539286  
1 1 1 3   29 8  o 29.270  1.3504 8.5882  0.5492  8.5391  0.9895  8.6495  1.2343  29.186  1.6952 29.355  2.1024 -0.1687508     2.700741  
1 1 1 3   29 9  o 52.269  2.1039 27.366  1.5142  25.827  2.6295  29.455  3.5699  50.617  2.5975 53.921  3.3103 -3.303719      4.207718  
1 1 1 3   29 10 o 116.595 2.1970 138.089 3.5536  140.567 6.4304  135.029 7.9431  117.946 2.7260 115.244 3.4462 2.702530       4.394020  
1 1 1 3   29 11 o 51.497  2.1856 26.929  1.5529  26.274  2.7352  27.789  3.5927  50.893  2.6872 52.102  3.4477 -1.208836      4.371274  
1 1 1 3   29 12 f 17.534  1.1341 3.0766  0.2774  2.9211  0.4992  3.2711  0.6244  17.047  1.4642 18.021  1.7324 -0.9738445     2.268257  
1 1 1 3   29 13 o 9.2530  1.1209 0.8639  0.1422  0.7121  0.2541  1.0569  0.3229  8.2680  1.5934 10.238  1.5769 -1.969955      2.241800  
1 1 1 3   29 14 o 39.366  2.3196 16.243  1.2838  16.132  2.4149  16.369  2.7407  39.336  3.0696 39.396  3.4784 -0.6002045E-01 4.639121  
1 1 1 3   29 15 o 33.126  2.0997 11.538  0.9828  11.388  1.9125  11.697  2.0216  32.940  2.9031 33.312  3.0343 -0.3720703     4.199421  
1 1 1 3   29 16 o 14.734  1.1907 2.2197  0.2459  2.2468  0.4594  2.1884  0.5293  14.855  1.5462 14.612  1.8113 0.2425928      2.381441  
1 1 1 3   29 17 o 6.0364  1.2245 0.3853  0.1099  0.3488  0.2414  0.4158  0.2018  5.8273  1.8485 6.2455  1.6064 -0.4182377     2.449010  
1 1 1 3   29 18 o 9.2126  1.5749 0.9002  0.1968  0.6163  0.3237  1.3401  0.5017  7.4850  2.0858 10.940  2.3603 -3.455213      3.149801  
1 1 1 3   29 19 o 9.9843  1.9264 1.0957  0.2441  1.7175  0.7697  0.8069  0.3575  11.567  3.2138 8.4013  2.1250 3.166028       3.852822  
1 1 1 3   29 20 o 14.623  3.7851 5.2643  1.0402  5.5293  1.9757  4.9697  2.1969  15.656  5.2991 13.590  5.4061 2.065594       7.570104  
1 1 1 3   30 0  o 107.318 2.0296 115.895 3.0565  114.077 6.5486  117.486 5.7316  106.487 3.0748 108.149 2.6499 -1.662674      4.059108  
1 1 1 3   30 1  o 78.517  1.5152 61.827  1.6505  61.784  2.9655  61.882  3.7219  78.512  1.8886 78.522  2.3700 -0.1042938E-01 3.030404  
1 1 1 3   30 2  o 98.662  0.6145 97.230  0.8461  99.118  1.8787  95.683  1.5395  99.528  0.9438 97.797  0.7871 1.730972       1.228956  
1 1 1 3   30 3  o 144.931 2.3001 214.928 4.2370  199.090 11.217  224.543 6.8092  140.294 3.9975 149.568 2.2763 -9.274857      4.600193  
1 1 1 3   30 4  o 109.948 1.9615 122.898 2.9154  113.755 6.8560  129.662 5.0722  106.240 3.2267 113.656 2.2314 -7.415962      3.923068  
1 1 1 3   30 5  o 69.989  2.1399 49.112  2.0581  51.024  4.8312  47.693  3.5856  71.105  3.3973 68.874  2.6030 2.230316       4.279813  
1 1 1 3   30 6  o 52.298  2.1260 27.526  1.5712  26.021  3.0642  29.110  3.2249  50.831  3.0140 53.765  2.9991 -2.933784      4.251925  
1 1 1 3   30 7  o 25.705  1.9558 6.6767  0.6622  6.5546  1.6786  6.7562  1.0935  25.472  3.2951 25.938  2.1079 -0.4663792     3.911577  
1 1 1 3   30 8  o 108.792 2.3143 120.792 3.5219  105.769 7.2674  134.919 6.8336  102.050 3.5607 115.534 2.9574 -13.48382      4.628695  
1 1 1 3   30 9  o 50.283  2.0170 24.726  1.2771  22.587  1.9534  28.763  3.6882  47.385  2.0613 53.182  3.4675 -5.797630      4.033909  
1 1 1 3   30 10 f 37.281  2.0415 13.981  1.0218  13.356  1.7022  14.921  2.5564  36.351  2.3413 38.211  3.3451 -1.859844      4.083098  
1 1 1 3   30 11 o 19.649  1.1949 3.8762  0.3306  3.7013  0.6203  4.0758  0.7080  19.181  1.6168 20.117  1.7597 -0.9358997     2.389712  
1 1 1 3   30 12 o 16.139  1.3158 2.6406  0.2900  2.6822  0.5065  2.5850  0.6784  16.315  1.5523 15.963  2.1250 0.3516073      2.631598  
1 1 1 3   30 13 o 30.543  1.5399 9.5017  0.6648  9.8128  1.3257  9.1888  1.3335  31.055  2.1343 30.030  2.2202 1.024876       3.079744  
1 1 1 3   30 14 o 43.575  2.3102 20.135  1.3817  21.436  2.4927  18.516  3.1001  45.485  2.7401 41.666  3.7202 3.819698       4.620439  
1 1 1 3   30 15 o 26.867  1.8034 7.5996  0.6724  8.2431  1.2550  6.8569  1.4486  28.240  2.2221 25.494  2.8410 2.745499       3.606754  
1 1 1 3   30 16 o 8.9571  1.2816 0.8351  0.1502  0.8079  0.2465  0.8774  0.3841  8.9105  1.3834 9.0037  2.1578 -0.9316063E-01 2.563183  
1 1 1 3   30 17 o 11.731  1.2902 1.4237  0.2051  1.9241  0.4730  1.0405  0.3622  13.625  1.7359 9.8372  1.9093 3.788014       2.580449  
1 1 1 3   30 18 o 22.111  3.0208 6.6569  0.9230  7.0029  1.8044  6.2946  1.8896  23.284  3.8747 20.939  4.6354 2.345036       6.041557  
1 1 1 3   30 19 o 9.1144  1.8116 0.9847  0.2214  1.0820  0.6786  0.9375  0.3286  9.1114  3.1056 9.1175  1.8662 -0.6071091E-02 3.623197  
1 1 1 3   31 0  o 128.145 2.1197 154.742 2.7961  142.328 3.7749  190.202 10.783  119.187 1.5836 137.104 3.9324 -17.91675      4.239317  
1 1 1 3   31 1  o 50.369  1.3733 25.625  0.9685  28.920  1.8979  22.190  1.9780  53.712  1.7667 47.026  2.1031 6.685909       2.746664  
1 1 1 3   31 2  f 144.569 2.2908 213.176 4.1620  201.846 11.308  219.776 6.5860  141.179 4.0048 147.958 2.2256 -6.779449      4.581690  
1 1 1 3   31 3  o 95.054  0.7111 90.158  0.9505  86.215  1.7692  94.735  2.0539  92.818  0.9530 97.289  1.0556 -4.470360      1.422140  
1 1 1 3   31 4  o 126.586 2.1736 161.602 3.8219  159.729 8.5425  163.119 6.9162  125.819 3.3948 127.352 2.7154 -1.532539      4.347141  
1 1 1 3   31 5  o 86.418  1.4039 74.239  1.6895  68.319  3.0028  81.854  3.8628  82.539  1.8190 90.297  2.1390 -7.757774      2.807835  
1 1 1 3   31 6  o 84.035  1.8805 71.177  2.2069  70.999  4.8518  71.326  4.0482  83.880  2.8921 84.191  2.4042 -0.3104401     3.760913  
1 1 1 3   31 7  o 80.841  2.5283 0.0000  0.0000  ?       ?       65.899  4.0878  ?       ?      80.841  2.5283 ?              ?         
1 1 1 3   31 8  o 48.097  3.4290 0.0000  0.0000  ?       ?       23.526  3.2985  ?       ?      48.097  3.4290 ?              ?         
1 1 1 3   31 9  o 45.072  1.6096 20.329  0.7828  20.055  1.1020  20.998  2.7021  44.716  1.2322 45.427  2.9741 -0.7112846     3.219288  
1 1 1 3   31 10 o 61.713  2.8593 40.107  2.3842  43.626  4.2147  35.525  5.4894  65.280  3.2282 58.146  4.7203 7.134373       5.718607  
1 1 1 3   31 11 o 19.192  1.2644 3.7198  0.3432  3.7541  0.6834  3.6852  0.6893  19.282  1.7720 19.101  1.8042 0.1811333      2.528879  
1 1 1 3   31 12 o 36.167  1.9846 13.457  1.0088  13.585  1.9040  13.314  2.1456  36.415  2.6143 35.919  2.9868 0.4960709      3.969271  
1 1 1 3   31 13 o 43.971  2.5350 20.441  1.5286  20.375  2.6838  20.528  3.5513  44.230  3.0339 43.712  4.0621 0.5182648      5.070064  
1 1 1 3   31 14 o 21.294  1.5731 4.7378  0.4610  5.2054  0.8474  4.1798  1.0111  22.556  1.8785 20.031  2.5239 2.525229       3.146281  
1 1 1 3   31 15 o 20.665  1.3835 4.3955  0.3979  4.2873  0.7169  4.5305  0.8942  20.443  1.7535 20.886  2.1406 -0.4431190     2.767070  
1 1 1 3   31 16 o 17.886  1.4427 3.3907  0.3553  4.3263  0.7222  2.4846  0.6994  20.448  1.7659 15.325  2.2820 5.123063       2.885480  
1 1 1 3   31 17 o 9.9761  1.4803 1.0983  0.2022  1.1497  0.4070  1.0476  0.4018  10.227  2.0620 9.7248  2.1246 0.5025883      2.960666  
1 1 1 3   31 18 o 9.0600  1.6101 0.9328  0.2070  1.3168  0.4747  0.6358  0.3671  10.673  2.2898 7.4471  2.2642 3.225818       3.220216  
1 1 1 3   31 19 f 10.537  1.7069 1.3878  0.2501  1.5961  0.4328  1.1025  0.5927  11.992  1.8046 9.0819  2.8978 2.910108       3.413756  
1 1 1 3   32 0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3   32 1  o 66.023  0.8696 44.962  0.7595  50.836  1.3193  36.995  1.7898  71.275  0.9255 60.771  1.4726 10.50364       1.739250  
1 1 1 3   32 2  o 20.008  1.8205 3.9806  0.4868  4.2590  1.2325  3.7989  0.8045  20.560  2.9972 19.456  2.0674 1.104067       3.641093  
1 1 1 3   32 3  o 48.585  1.8695 23.918  1.0597  23.309  3.2456  24.213  1.5734  48.023  3.3792 49.148  1.6007 -1.124546      3.739096  
1 1 1 3   32 4  o 37.136  2.6912 12.844  1.1473  17.467  3.9571  10.956  1.6158  41.279  4.7931 32.992  2.4488 8.286133       5.382453  
1 1 1 3   32 5  o 7.7771  1.1389 0.4186  0.1319  -0.0657 0.1906  1.5075  0.4284  3.2998  1.4602 12.254  1.7481 -8.954571      2.277711  
1 1 1 3   32 6  f 24.906  2.1330 0.0000  0.0000  ?       ?       6.2421  1.0625  ?       ?      24.906  2.1330 ?              ?         
1 1 1 3   32 7  o 31.035  2.0535 0.0000  0.0000  ?       ?       9.6958  1.2746  ?       ?      31.035  2.0535 ?              ?         
1 1 1 3   32 8  o 12.176  1.8047 0.0000  0.0000  ?       ?       1.4925  0.4395  ?       ?      12.176  1.8047 ?              ?         
1 1 1 3   32 9  f 38.440  2.7348 0.0000  0.0000  ?       ?       15.033  2.1025  ?       ?      38.440  2.7348 ?              ?         
1 1 1 3   32 10 o 22.939  1.4365 5.3404  0.4645  5.7354  0.9190  4.9367  0.9393  23.813  1.9297 22.065  2.1285 1.747156       2.873008  
1 1 1 3   32 11 o 61.782  3.5674 41.249  2.9650  39.669  4.9930  43.560  7.3001  61.217  4.0781 62.347  5.8544 -1.129639      7.134818  
1 1 1 3   32 12 f 8.8775  1.1556 0.8708  0.1224  1.0125  0.1935  0.6271  0.3328  10.041  0.9636 7.7139  2.1007 2.327111       2.311155  
1 1 1 3   32 13 o 4.8909  1.0858 0.2202  0.0733  0.1661  0.1081  0.3342  0.2276  4.0454  1.2287 5.7364  1.7905 -1.690950      2.171530  
1 1 1 3   32 14 o 21.057  1.5120 4.5940  0.4495  4.8026  0.8878  4.3800  0.9104  21.568  2.0582 20.546  2.2156 1.021942       3.024027  
1 1 1 3   32 15 o 24.514  1.8918 6.4709  0.6514  7.0980  1.2807  5.8217  1.3258  25.846  2.4776 23.181  2.8596 2.664362       3.783629  
1 1 1 3   32 16 o 6.7626  1.3400 0.4887  0.1298  0.4582  0.2222  0.5315  0.3122  6.5170  1.6909 7.0082  2.0794 -0.4911971     2.680062  
1 1 1 3   32 17 f 8.7182  1.2793 0.8386  0.1488  0.9078  0.2553  0.7418  0.3570  9.3508  1.3651 8.0855  2.1641 1.265375       2.558637  
1 1 1 3   32 18 o 4.8375  1.2976 0.2072  0.1204  0.1842  0.2147  0.2366  0.2740  4.5688  1.7231 5.1063  1.9405 -0.5375018     2.595173  
1 1 1 3   33 0  o 66.022  1.4009 43.688  1.8498  43.688  1.8498  ?       ?       66.022  1.4009 ?       ?      ?              ?         
1 1 1 3   33 1  o 14.807  2.1682 0.0000  0.0000  ?       ?       2.2047  0.6421  ?       ?      14.807  2.1682 ?              ?         
1 1 1 3   33 2  o 25.773  2.4866 4.5198  0.5524  12.316  3.1611  2.8691  0.6693  34.648  4.5618 16.897  1.9806 17.75042       4.973191  
1 1 1 3   33 3  o 22.331  2.4844 0.0000  0.0000  ?       ?       5.0273  1.1096  ?       ?      22.331  2.4844 ?              ?         
1 1 1 3   33 4  o 19.488  2.0721 0.0000  0.0000  ?       ?       3.8205  0.8076  ?       ?      19.488  2.0721 ?              ?         
1 1 1 3   33 5  o 64.404  2.5588 0.0000  0.0000  ?       ?       41.884  3.2960  ?       ?      64.404  2.5588 ?              ?         
1 1 1 3   33 6  o 63.054  2.8273 0.0000  0.0000  ?       ?       40.361  3.5655  ?       ?      63.054  2.8273 ?              ?         
1 1 1 3   33 7  o 28.927  2.2940 0.0000  0.0000  ?       ?       8.4608  1.3272  ?       ?      28.927  2.2940 ?              ?         
1 1 1 3   33 8  f 29.345  2.2828 0.0000  0.0000  ?       ?       8.7219  1.3398  ?       ?      29.345  2.2828 ?              ?         
1 1 1 3   33 9  o 32.315  2.6340 0.0000  0.0000  ?       ?       10.672  1.7024  ?       ?      32.315  2.6340 ?              ?         
1 1 1 3   33 10 o 30.868  2.8664 0.0000  0.0000  ?       ?       9.8046  1.7696  ?       ?      30.868  2.8664 ?              ?         
1 1 1 3   33 11 o 35.814  1.8844 13.067  0.9060  12.258  1.5037  14.293  2.2795  34.632  2.1709 36.996  3.0808 -2.363426      3.768822  
1 1 1 3   33 12 o 21.165  1.3331 4.5766  0.3988  4.6794  0.7893  4.4716  0.8060  21.415  1.8428 20.915  1.9269 0.5003185      2.666196  
1 1 1 3   33 13 o 16.425  1.4013 2.7713  0.3194  3.6300  0.6894  2.0301  0.5951  18.827  1.8308 14.022  2.1221 4.804070       2.802695  
1 1 1 3   33 14 o 24.982  1.9430 6.7126  0.6652  6.9415  1.1839  6.4189  1.5184  25.716  2.3017 24.247  3.1310 1.469528       3.886048  
1 1 1 3   33 15 o 5.5644  1.1468 0.3249  0.0948  0.3407  0.1664  0.3039  0.2201  5.6596  1.4610 5.4692  1.7681 0.1903720      2.293581  
1 1 1 3   33 16 o 12.368  1.4395 1.6729  0.2434  1.9312  0.4872  1.4152  0.4863  13.501  1.8043 11.236  2.2435 2.265609       2.878991  
1 1 1 3   33 17 o 8.6544  1.3504 0.8159  0.1519  0.7658  0.2419  0.9005  0.4083  8.5409  1.4161 8.7678  2.2997 -0.2268677     2.700739  
1 1 1 3   33 18 o 4.5098  1.0665 0.2086  0.0795  0.2401  0.1297  0.1589  0.2054  4.6824  1.3253 4.3373  1.6713 0.3450809      2.132964  
1 1 1 3   34 0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3   34 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3   34 2  o 3.1965  1.0308 0.0000  0.0000  ?       ?       0.0993  0.0749  ?       ?      3.1965  1.0308 ?              ?         
1 1 1 3   34 3  o 68.078  1.5862 0.0000  0.0000  ?       ?       46.541  2.1597  ?       ?      68.078  1.5862 ?              ?         
1 1 1 3   34 4  o 22.628  2.6229 0.0000  0.0000  ?       ?       5.1887  1.1870  ?       ?      22.628  2.6229 ?              ?         
1 1 1 3   34 5  o 26.861  2.4406 0.0000  0.0000  ?       ?       7.3050  1.3112  ?       ?      26.861  2.4406 ?              ?         
1 1 1 3   34 6  o 76.406  4.1607 0.0000  0.0000  ?       ?       60.675  6.3580  ?       ?      76.406  4.1607 ?              ?         
1 1 1 3   34 7  o 55.836  4.4085 0.0000  0.0000  ?       ?       32.837  4.9231  ?       ?      55.836  4.4085 ?              ?         
1 1 1 3   34 8  o 30.179  2.3461 0.0000  0.0000  ?       ?       9.2735  1.4160  ?       ?      30.179  2.3461 ?              ?         
1 1 1 3   34 9  o 33.808  2.6969 0.0000  0.0000  ?       ?       11.732  1.8236  ?       ?      33.808  2.6969 ?              ?         
1 1 1 3   34 10 o 35.309  3.5794 0.0000  0.0000  ?       ?       13.207  2.5277  ?       ?      35.309  3.5794 ?              ?         
1 1 1 3   34 11 o 27.257  2.3666 0.0000  0.0000  ?       ?       7.6758  1.2902  ?       ?      27.257  2.3666 ?              ?         
1 1 1 3   34 12 o 5.2389  1.0137 0.2345  0.0595  0.1592  0.0797  0.4570  0.2354  3.9033  1.0122 6.5745  1.7566 -2.671138      2.027360  
1 1 1 3   34 13 o 33.500  3.0526 12.875  1.4103  11.091  2.4251  15.355  3.3703  31.242  3.8811 35.757  4.7128 -4.515167      6.105176  
1 1 1 3   34 14 o 29.048  3.1983 10.181  1.2731  8.9198  2.1714  11.968  3.0774  27.570  3.9381 30.526  5.0407 -2.956421      6.396627  
1 1 1 3   34 15 o 8.0050  1.2885 0.7051  0.1442  0.8824  0.2867  0.5258  0.2901  9.0744  1.6397 6.9356  1.9880 2.138856       2.577006  
1 1 1 3   34 16 o 20.989  3.6913 7.5344  1.1356  9.4398  2.2764  5.6375  2.2662  25.021  4.7215 16.956  5.6753 8.064671       7.382561  
1 1 1 3   34 17 o 9.6957  1.5051 1.1069  0.2012  0.9284  0.3861  1.3012  0.4201  8.8110  2.1962 10.580  2.0586 -1.769441      3.010138  
1 1 1 3   35 0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3   35 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3   35 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3   35 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3   35 4  o 100.827 2.2991 0.0000  0.0000  ?       ?       102.913 4.6361  ?       ?      100.827 2.2991 ?              ?         
1 1 1 3   35 5  o 14.547  1.3502 0.0000  0.0000  ?       ?       2.1263  0.3928  ?       ?      14.547  1.3502 ?              ?         
1 1 1 3   35 6  o 17.784  2.1011 0.0000  0.0000  ?       ?       3.2065  0.7473  ?       ?      17.784  2.1011 ?              ?         
1 1 1 3   35 7  o 41.112  4.1766 0.0000  0.0000  ?       ?       17.915  3.4342  ?       ?      41.112  4.1766 ?              ?         
1 1 1 3   35 8  o 29.077  2.3512 0.0000  0.0000  ?       ?       8.6428  1.3673  ?       ?      29.077  2.3512 ?              ?         
1 1 1 3   35 9  o 38.454  3.3970 0.0000  0.0000  ?       ?       15.558  2.6126  ?       ?      38.454  3.3970 ?              ?         
1 1 1 3   35 10 o 42.885  9.1686 0.0000  0.0000  ?       ?       27.960  7.6344  ?       ?      42.885  9.1686 ?              ?         
1 1 1 3   35 11 o 40.410  4.7943 0.0000  0.0000  ?       ?       18.956  3.8748  ?       ?      40.410  4.7943 ?              ?         
1 1 1 3   35 12 o 16.239  1.4125 1.8411  0.2136  1.0258  0.2638  5.3099  1.1221  10.051  1.3120 22.426  2.5018 -12.37486      2.824966  
1 1 1 3   35 13 o 6.2532  1.1377 0.3893  0.0885  0.3355  0.1297  0.5046  0.2784  5.6444  1.1868 6.8619  1.9414 -1.217523      2.275386  
1 1 1 3   35 14 o 6.1171  1.2143 0.4018  0.1083  0.4461  0.1811  0.3358  0.2692  6.4569  1.4397 5.7773  1.9559 0.6796093      2.428647  
1 1 1 3   35 15 o 14.575  1.3741 2.2940  0.2831  2.2372  0.5688  2.3504  0.5637  14.376  1.9781 14.775  1.9077 -0.3985567     2.748168  
1 1 1 3   35 16 o 11.217  1.7269 1.5000  0.2577  1.4050  0.4376  1.6359  0.6268  11.062  2.0549 11.372  2.7761 -0.3106251     3.453855  
1 1 1 3   36 0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3   36 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3   36 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3   36 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3   36 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3   36 5  o 13.654  2.0670 0.0000  0.0000  ?       ?       1.8916  0.5645  ?       ?      13.654  2.0670 ?              ?         
1 1 1 3   36 6  o 23.840  2.0291 0.0000  0.0000  ?       ?       5.7691  0.9675  ?       ?      23.840  2.0291 ?              ?         
1 1 1 3   36 7  o 21.744  2.6732 0.0000  0.0000  ?       ?       4.8865  1.1625  ?       ?      21.744  2.6732 ?              ?         
1 1 1 3   36 8  o 19.216  2.3016 0.0000  0.0000  ?       ?       3.7847  0.8846  ?       ?      19.216  2.3016 ?              ?         
1 1 1 3   36 9  o 26.731  2.5012 0.0000  0.0000  ?       ?       7.4303  1.3372  ?       ?      26.731  2.5012 ?              ?         
1 1 1 3   36 10 f 20.244  2.8381 0.0000  0.0000  ?       ?       4.3344  1.1491  ?       ?      20.244  2.8381 ?              ?         
1 1 1 3   36 11 o 24.013  3.2232 0.0000  0.0000  ?       ?       6.3019  1.5480  ?       ?      24.013  3.2232 ?              ?         
1 1 1 3   36 12 o 15.014  2.5005 0.0000  0.0000  ?       ?       2.4110  0.7509  ?       ?      15.014  2.5005 ?              ?         
1 1 1 3   36 13 f 15.799  2.9470 0.0000  0.0000  ?       ?       2.8747  0.8965  ?       ?      15.799  2.9470 ?              ?         
1 1 1 3   36 14 o 4.6398  1.1453 0.1946  0.0789  0.1784  0.1124  0.2329  0.2645  4.1375  1.2521 5.1421  1.9180 -1.004600      2.290579  
1 1 1 3   36 15 o 9.9691  1.2647 1.0729  0.1694  0.9557  0.2911  1.2360  0.4053  9.4889  1.5340 10.449  2.0111 -0.9603872     2.529383  
1 1 1 3   36 16 o 6.7833  1.9389 0.0000  0.0000  ?       ?       0.5408  0.2763  ?       ?      6.7833  1.9389 ?              ?         
1 1 1 3   37 0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3   37 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3   37 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3   37 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3   37 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3   37 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3   37 6  o 5.4933  1.3284 0.0000  0.0000  ?       ?       0.3164  0.1446  ?       ?      5.4933  1.3284 ?              ?         
1 1 1 3   37 7  o 13.239  1.3665 0.0000  0.0000  ?       ?       1.7714  0.3618  ?       ?      13.239  1.3665 ?              ?         
1 1 1 3   37 8  o 16.641  2.1015 0.0000  0.0000  ?       ?       2.8502  0.6994  ?       ?      16.641  2.1015 ?              ?         
1 1 1 3   37 9  o 6.3022  1.8443 0.0000  0.0000  ?       ?       0.4153  0.2471  ?       ?      6.3022  1.8443 ?              ?         
1 1 1 3   37 10 f 18.469  2.4648 0.0000  0.0000  ?       ?       3.6005  0.9105  ?       ?      18.469  2.4648 ?              ?         
1 1 1 3   37 11 o 10.662  1.7304 0.0000  0.0000  ?       ?       1.1746  0.3690  ?       ?      10.662  1.7304 ?              ?         
1 1 1 3   37 12 o 15.478  2.8807 0.0000  0.0000  ?       ?       2.7437  0.8585  ?       ?      15.478  2.8807 ?              ?         
1 1 1 3   37 13 f 16.401  3.3712 0.0000  0.0000  ?       ?       3.3487  1.0679  ?       ?      16.401  3.3712 ?              ?         
1 1 1 3   37 14 o 11.195  3.9258 0.0000  0.0000  ?       ?       1.8363  1.0896  ?       ?      11.195  3.9258 ?              ?         
1 1 1 3   37 15 o 15.742  4.1386 0.0000  0.0000  ?       ?       4.0363  1.3203  ?       ?      15.742  4.1386 ?              ?         
1 1 1 3   38 0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3   38 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3   38 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3   38 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3   38 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3   38 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3   38 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3   38 7  o 9.7387  1.3383 0.0000  0.0000  ?       ?       0.9603  0.2607  ?       ?      9.7387  1.3383 ?              ?         
1 1 1 3   38 8  o 11.285  1.5233 0.0000  0.0000  ?       ?       1.2980  0.3438  ?       ?      11.285  1.5233 ?              ?         
1 1 1 3   38 9  o 21.548  2.9642 0.0000  0.0000  ?       ?       5.0336  1.2774  ?       ?      21.548  2.9642 ?              ?         
1 1 1 3   38 10 o 5.2853  1.6239 0.0000  0.0000  ?       ?       0.2889  0.1882  ?       ?      5.2853  1.6239 ?              ?         
1 1 1 3   38 11 o 20.142  2.8452 0.0000  0.0000  ?       ?       4.5465  1.1461  ?       ?      20.142  2.8452 ?              ?         
1 1 1 3   38 12 o 15.433  3.2216 0.0000  0.0000  ?       ?       2.9250  0.9619  ?       ?      15.433  3.2216 ?              ?         
1 1 1 3   38 13 o 12.314  2.3540 0.0000  0.0000  ?       ?       1.7582  0.5590  ?       ?      12.314  2.3540 ?              ?         
1 1 1 3   38 14 o 10.912  3.2833 0.0000  0.0000  ?       ?       1.6914  0.7746  ?       ?      10.912  3.2833 ?              ?         
1 1 1 3   39 0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3   39 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3   39 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3   39 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3   39 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3   39 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3   39 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3   39 7  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3   39 8  o 9.5945  2.4808 0.0000  0.0000  ?       ?       1.0166  0.4794  ?       ?      9.5945  2.4808 ?              ?         
1 1 1 3   39 9  o 14.211  2.9194 0.0000  0.0000  ?       ?       2.2819  0.8013  ?       ?      14.211  2.9194 ?              ?         
1 1 1 3   39 10 o 15.856  3.8560 0.0000  0.0000  ?       ?       3.1834  1.2128  ?       ?      15.856  3.8560 ?              ?         
1 1 1 3   39 11 o 18.495  4.9032 0.0000  0.0000  ?       ?       5.2418  1.8435  ?       ?      18.495  4.9032 ?              ?         
1 1 1 3   39 12 o 7.8925  1.5651 0.0000  0.0000  ?       ?       0.6796  0.2383  ?       ?      7.8925  1.5651 ?              ?         
1 1 1 3   39 13 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3   40 0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3   40 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3   40 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3   40 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3   40 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3   40 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3   40 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3   40 7  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3   40 8  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3   40 9  o 6.0926  0.7993 0.0000  0.0000  ?       ?       0.3752  0.0974  ?       ?      6.0926  0.7993 ?              ?         
1 1 1 3   40 10 o 9.7193  3.0439 0.0000  0.0000  ?       ?       1.1598  0.6569  ?       ?      9.7193  3.0439 ?              ?         
1 1 1 3   40 11 f 7.2092  1.3810 0.0000  0.0000  ?       ?       0.5603  0.1920  ?       ?      7.2092  1.3810 ?              ?         
1 1 1 3   40 12 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3   41 0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3   41 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3   41 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3   41 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3   41 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3   41 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3   41 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3   41 7  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3   41 8  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3   41 9  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3   41 10 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3   41 11 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3   42 0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3   42 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3   42 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3   42 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3   42 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3   42 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3   42 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3   42 7  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3   42 8  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3   42 9  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3   42 10 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3   43 0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3   43 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3   43 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3   43 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3   43 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3   43 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3   43 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3   43 7  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3   43 8  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3   43 9  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3   44 0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3   44 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3   44 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3   44 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3   44 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3   44 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3   44 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3   44 7  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3   45 0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3   45 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3   45 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3   45 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3   45 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 4   0  0  o 119.599 3.4194 143.578 8.1644  143.578 8.1644  143.578 8.1644  119.599 3.4194 119.599 3.4194 0.000000       0.000000  
1 1 1 4   0  1  o 71.942  2.8153 52.044  4.0373  52.044  4.0373  52.044  4.0373  71.942  2.8153 71.942  2.8153 0.000000       0.000000  
1 1 1 4   0  2  o 109.377 2.7399 119.984 5.9853  119.984 5.9853  119.984 5.9853  109.377 2.7399 109.377 2.7399 0.000000       0.000000  
1 1 1 4   0  3  o 5.9597  1.6470 0.4060  0.1407  0.1220  0.2166  0.9322  0.4014  3.2730  1.9425 8.6464  2.6604 0.000000       0.000000  
1 1 1 4   0  4  o 153.332 2.5547 234.443 5.3816  225.104 9.3642  247.064 12.654  149.828 3.1280 156.837 4.0400 0.000000       0.000000  
1 1 1 4   0  5  o 104.144 2.6463 109.044 3.8853  107.908 7.6393  110.221 7.9065  103.597 3.6973 104.692 3.7869 0.000000       0.000000  
1 1 1 4   0  6  o 137.860 2.3471 190.491 4.5687  183.329 8.9915  197.890 9.2879  135.221 3.3292 140.500 3.3094 0.000000       0.000000  
1 1 1 4   0  7  o 295.265 2.8297 874.383 11.764  847.989 24.531  898.702 22.602  290.950 4.2177 299.579 3.7737 0.000000       0.000000  
1 1 1 4   0  8  o 176.732 2.3926 312.857 5.7689  313.357 13.619  312.490 10.008  176.806 3.8555 176.659 2.8343 0.000000       0.000000  
1 1 1 4   0  9  o 74.512  2.9592 56.519  2.5920  54.905  7.7391  57.332  3.8973  73.455  5.3239 75.568  2.5853 0.000000       0.000000  
1 1 1 4   0  10 o 99.185  2.2544 99.042  3.1421  90.683  6.3670  107.186 6.2037  95.007  3.3600 103.363 3.0065 0.000000       0.000000  
1 1 1 4   0  11 o 40.327  1.7616 16.498  0.9801  16.088  2.1675  16.837  1.7891  39.810  2.7489 40.843  2.2037 0.000000       0.000000  
1 1 1 4   0  12 o 163.295 2.8517 261.776 5.9606  292.270 16.530  244.579 9.3221  170.406 4.8588 156.184 2.9868 0.000000       0.000000  
1 1 1 4   0  13 o 211.683 5.0641 451.173 21.413  451.173 21.413  451.173 21.413  211.683 5.0641 211.683 5.0641 0.000000       0.000000  
1 1 1 4   0  14 o 55.571  2.8479 32.126  2.0355  28.775  5.0771  34.369  3.3978  52.805  4.8856 58.336  2.9279 0.000000       0.000000  
1 1 1 4   0  15 o 22.719  2.3185 5.3287  1.0337  5.3287  1.0337  5.3287  1.0337  22.719  2.3185 22.719  2.3185 0.000000       0.000000  
1 1 1 4   0  16 o 184.305 3.4342 341.233 12.649  341.233 12.649  341.233 12.649  184.305 3.4342 184.305 3.4342 0.000000       0.000000  
1 1 1 4   0  17 o 25.592  1.9611 6.6726  0.9921  6.6726  0.9921  6.6726  0.9921  25.592  1.9611 25.592  1.9611 0.000000       0.000000  
1 1 1 4   0  18 o 60.015  2.6394 36.324  3.1549  36.324  3.1549  36.324  3.1549  60.015  2.6394 60.015  2.6394 0.000000       0.000000  
1 1 1 4   0  19 o 73.868  2.9534 55.147  4.3480  55.147  4.3480  55.147  4.3480  73.868  2.9534 73.868  2.9534 0.000000       0.000000  
1 1 1 4   0  20 o 27.808  2.6837 8.0042  1.4670  8.0042  1.4670  8.0042  1.4670  27.808  2.6837 27.808  2.6837 0.000000       0.000000  
1 1 1 4   0  21 o 65.434  6.5221 47.065  8.3810  47.065  8.3810  47.065  8.3810  65.434  6.5221 65.434  6.5221 0.000000       0.000000  
1 1 1 4   0  22 o 27.224  2.5381 7.7142  1.3595  7.7142  1.3595  7.7142  1.3595  27.224  2.5381 27.224  2.5381 0.000000       0.000000  
1 1 1 4   0  23 o 9.7597  3.7888 1.3527  0.7008  1.3527  0.7008  1.3527  0.7008  9.7597  3.7888 9.7597  3.7888 0.000000       0.000000  
1 1 1 4   0  24 o 21.663  2.8202 4.9923  1.2207  4.9923  1.2207  4.9923  1.2207  21.663  2.8202 21.663  2.8202 0.000000       0.000000  
1 1 1 4   0  25 o 21.139  3.6165 5.3372  1.4074  5.3372  1.4074  5.3372  1.4074  21.139  3.6165 21.139  3.6165 0.000000       0.000000  
1 1 1 4   0  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 4   1  0  o 25.263  1.9558 6.4349  0.5736  6.2779  1.7716  6.5100  0.8483  25.020  3.5404 25.507  1.6629 -0.4869518     3.911528  
1 1 1 4   1  1  o 89.728  1.8359 80.262  2.2342  82.956  5.4180  78.371  3.8019  90.980  2.9776 88.476  2.1486 2.503403       3.671835  
1 1 1 4   1  2  o 153.340 1.9614 236.685 4.1651  226.581 9.2999  244.881 7.5436  150.322 3.0933 156.357 2.4123 -6.035614      3.922743  
1 1 1 4   1  3  o 247.139 2.1355 610.674 7.0999  622.361 17.461  602.666 11.965  249.007 3.5061 245.271 2.4392 3.736343       4.271077  
1 1 1 4   1  4  o 52.388  1.7846 27.365  1.2546  28.208  3.1137  26.796  2.1013  53.043  2.9351 51.734  2.0309 1.309498       3.569191  
1 1 1 4   1  5  o 88.285  1.6697 77.799  2.0682  74.775  3.8125  81.385  4.5206  86.423  2.2057 90.146  2.5074 -3.723427      3.339483  
1 1 1 4   1  6  o 248.786 1.7844 619.504 6.2777  615.800 12.464  623.262 12.648  248.038 2.5125 249.534 2.5344 -1.496094      3.568722  
1 1 1 4   1  7  o 133.015 1.4724 177.001 2.7692  175.010 5.4540  179.054 5.6253  132.257 2.0619 133.774 2.1025 -1.517929      2.944835  
1 1 1 4   1  8  o 153.832 1.7016 235.980 3.5645  231.556 6.1179  242.155 8.5406  152.129 2.0108 155.536 2.7455 -3.406799      3.403123  
1 1 1 4   1  9  o 84.401  1.8614 71.274  2.2069  70.886  4.1298  71.720  4.7399  84.159  2.4535 84.642  2.8000 -0.4830933     3.722874  
1 1 1 4   1  10 o 213.878 2.6094 464.125 7.5882  496.639 13.406  421.720 17.485  222.694 3.0100 205.062 4.2633 17.63147       5.218822  
1 1 1 4   1  11 o 121.318 1.4422 146.958 2.4541  142.439 4.5272  152.307 5.3590  119.295 1.8975 123.342 2.1724 -4.046158      2.884432  
1 1 1 4   1  12 f 211.891 1.7130 449.815 5.1220  451.953 10.666  447.839 9.8539  212.359 2.5114 211.422 2.3304 0.9367218      3.426018  
1 1 1 4   1  13 o 57.702  1.5485 33.336  1.2628  32.121  2.4568  34.621  2.5984  56.622  2.1695 58.782  2.2102 -2.159580      3.097051  
1 1 1 4   1  14 o 74.839  1.9117 56.317  2.0169  58.204  3.9078  54.305  4.1681  76.151  2.5658 73.526  2.8345 2.625191       3.823303  
1 1 1 4   1  15 o 99.627  2.3232 99.197  3.2061  94.385  5.6574  105.490 7.3992  96.920  2.9186 102.333 3.6152 -5.412483      4.646314  
1 1 1 4   1  16 o 38.241  1.9578 14.673  1.0542  15.029  2.2443  14.357  1.9881  38.670  2.9018 37.812  2.6289 0.8578873      3.915559  
1 1 1 4   1  17 o 147.118 2.3373 218.688 4.8177  226.867 9.0586  209.396 10.290  150.156 3.0164 144.080 3.5711 6.076019       4.674536  
1 1 1 4   1  18 o 132.575 2.9287 178.118 5.4852  178.097 11.266  178.138 10.689  132.520 4.2508 132.629 4.0298 -0.1087494     5.857372  
1 1 1 4   1  19 o 35.847  1.3581 12.931  0.6872  13.737  1.3682  12.117  1.3809  36.978  1.8500 34.716  1.9888 2.261566       2.716205  
1 1 1 4   1  20 o 56.452  2.2598 32.328  1.7529  30.873  3.0418  34.307  4.1369  55.117  2.7594 57.787  3.5795 -2.669930      4.519645  
1 1 1 4   1  21 o 38.918  2.2517 15.665  1.2336  15.748  2.6141  15.591  2.3359  38.944  3.3561 38.892  3.0030 0.5197144E-01  4.503496  
1 1 1 4   1  22 o 34.234  2.2635 12.444  1.0268  11.499  2.4991  13.103  1.7430  32.779  3.8120 35.688  2.4420 -2.908745      4.527098  
1 1 1 4   1  23 o 20.636  2.2202 4.6386  0.6245  3.6152  1.1821  5.7847  1.3239  17.964  3.4135 23.308  2.8400 -5.344143      4.440433  
1 1 1 4   1  24 o 13.491  2.5523 2.0194  0.4362  1.6514  0.6417  2.8003  1.3616  12.123  2.7147 14.859  4.3229 -2.736181      5.104567  
1 1 1 4   1  25 o 10.979  2.1493 1.4910  0.3396  1.4068  0.5976  1.6019  0.7865  10.796  2.7574 11.162  3.2976 -0.3658504     4.298558  
1 1 1 4   1  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 4   2  0  o 69.019  0.8232 47.665  0.8029  46.997  1.6347  48.311  1.5780  68.542  1.1925 69.495  1.1353 -0.9526215     1.646493  
1 1 1 4   2  1  o 48.895  1.3739 23.944  0.9447  24.154  1.7861  23.708  2.0055  49.125  1.8180 48.664  2.0605 0.4612694      2.747865  
1 1 1 4   2  2  o 77.839  1.2357 60.697  1.3526  59.740  2.8659  61.553  2.5616  77.253  1.8549 78.425  1.6331 -1.171921      2.471381  
1 1 1 4   2  3  o 37.135  1.5900 14.251  0.7649  11.928  1.8898  15.831  1.2851  34.498  2.7391 39.773  1.6156 -5.275146      3.180037  
1 1 1 4   2  4  o 168.686 2.1725 276.439 4.4063  313.324 13.572  258.706 6.5245  176.626 3.8420 160.746 2.0294 15.87961       4.345079  
1 1 1 4   2  5  o 123.295 2.2808 0.0000  0.0000  ?       ?       152.194 5.6243  ?       ?      123.295 2.2808 ?              ?         
1 1 1 4   2  6  o 69.007  1.3598 47.866  1.2030  46.778  3.2013  48.521  1.9272  68.368  2.3413 69.647  1.3836 -1.279716      2.719520  
1 1 1 4   2  7  o 184.820 2.7810 342.319 7.2645  338.086 14.757  346.423 14.308  183.687 4.0168 185.953 3.8473 -2.266449      5.562036  
1 1 1 4   2  8  o 166.240 1.3269 276.526 3.1080  275.733 6.5359  277.245 5.9259  166.009 1.9685 166.471 1.7798 -0.4622345     2.653859  
1 1 1 4   2  9  o 104.140 1.8464 108.640 2.7122  110.768 5.2447  106.362 5.6168  105.201 2.4927 103.078 2.7245 2.122208       3.692800  
1 1 1 4   2  10 o 136.414 1.5822 186.102 3.0229  184.594 5.5815  187.883 6.5944  135.820 2.0547 137.008 2.4066 -1.187668      3.164446  
1 1 1 4   2  11 o 115.629 1.1050 133.766 1.8065  132.611 3.5599  134.956 3.6678  115.123 1.5461 116.135 1.5791 -1.012192      2.210013  
1 1 1 4   2  12 o 36.262  1.2894 13.136  0.6511  13.453  1.4605  12.880  1.1748  36.653  1.9923 35.872  1.6375 0.7810936      2.578895  
1 1 1 4   2  13 o 103.801 2.0155 108.147 2.9470  107.127 6.1909  109.074 5.6243  103.316 2.9961 104.286 2.6966 -0.9705048     4.030902  
1 1 1 4   2  14 o 74.037  1.9121 54.378  1.8346  52.330  2.9254  57.822  4.9199  72.257  2.0243 75.818  3.2445 -3.560860      3.824248  
1 1 1 4   2  15 f 7.2025  1.6945 0.4855  0.2021  0.3966  0.4625  0.5545  0.3589  6.9933  2.5470 7.4116  2.2357 -0.4183259     3.389075  
1 1 1 4   2  16 o 77.148  2.0644 59.820  2.2521  60.588  4.5517  59.066  4.4579  77.637  2.9314 76.659  2.9076 0.9781723      4.128807  
1 1 1 4   2  17 o 98.397  2.2349 96.298  2.9701  90.856  4.9738  104.365 7.3730  95.094  2.6152 101.699 3.6249 -6.604767      4.469782  
1 1 1 4   2  18 o 46.172  1.6939 21.428  1.0998  21.626  2.0788  21.204  2.3352  46.413  2.2394 45.932  2.5420 0.4808159      3.387723  
1 1 1 4   2  19 o 41.239  1.6062 17.129  0.9365  16.646  1.8697  17.613  1.8761  40.653  2.2996 41.824  2.2429 -1.171478      3.212305  
1 1 1 4   2  20 o 48.055  1.5233 23.311  1.0240  23.473  2.2427  23.174  1.8845  48.169  2.3279 47.941  1.9654 0.2287636      3.046676  
1 1 1 4   2  21 o 42.334  2.0662 18.493  1.2074  18.029  2.7337  18.860  2.1625  41.702  3.2777 42.966  2.5165 -1.264084      4.132349  
1 1 1 4   2  22 o 41.863  2.6613 18.813  1.5655  16.709  3.1549  20.886  3.1074  39.347  4.0091 44.379  3.5010 -5.032154      5.322568  
1 1 1 4   2  23 o 31.149  2.0351 10.350  0.8951  10.521  1.8578  10.191  1.7272  31.337  2.9642 30.960  2.7894 0.3766155      4.070263  
1 1 1 4   2  24 o 9.2968  2.0543 0.8897  0.3282  1.5415  0.6903  0.2988  0.6256  11.598  2.9644 6.9954  2.8447 4.602748       4.108527  
1 1 1 4   2  25 o 9.1567  2.4112 0.9398  0.4519  0.3217  0.9990  1.4503  0.8251  7.7678  3.3953 10.546  3.4245 -2.777868      4.822378  
1 1 1 4   2  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 4   3  0  o 50.906  1.3675 25.993  0.9801  29.349  1.9911  22.740  1.9303  54.151  1.8384 47.661  2.0250 6.489460       2.735042  
1 1 1 4   3  1  o 54.714  1.0403 30.005  0.8009  29.034  1.6798  30.889  1.5308  53.865  1.5593 55.563  1.3775 -1.697762      2.080589  
1 1 1 4   3  2  o 55.508  1.1128 30.863  0.8721  29.799  1.7789  31.886  1.7106  54.567  1.6300 56.449  1.5152 -1.881927      2.225508  
1 1 1 4   3  3  f 8.8688  0.8931 0.7879  0.1116  0.8878  0.2280  0.6922  0.2185  9.4201  1.2104 8.3175  1.3134 1.102597       1.786118  
1 1 1 4   3  4  o 44.621  1.2081 19.924  0.7621  20.153  1.5515  19.703  1.4980  44.873  1.7287 44.370  1.6881 0.5032768      2.416251  
1 1 1 4   3  5  o 127.789 1.5679 163.420 2.8328  158.428 5.5689  168.589 5.7656  125.804 2.2133 129.775 2.2214 -3.971336      3.135808  
1 1 1 4   3  6  o 39.385  2.2510 15.389  1.2408  13.793  2.2366  17.376  2.7867  37.116  3.0130 41.653  3.3451 -4.536442      4.501975  
1 1 1 4   3  7  o 146.413 1.7372 213.910 3.5866  229.847 7.6208  199.742 6.7753  151.547 2.5143 141.279 2.3978 10.26781       3.474400  
1 1 1 4   3  8  o 279.225 2.7355 775.326 9.5213  801.919 27.015  760.853 14.703  282.747 4.7773 275.704 2.6665 7.043610       5.471066  
1 1 1 4   3  9  o 120.529 1.8950 145.931 3.1255  141.947 7.2658  148.939 5.4850  119.062 3.0513 121.997 2.2480 -2.934334      3.789952  
1 1 1 4   3  10 o 29.703  1.5085 8.8338  0.6261  8.7777  1.3722  8.8809  1.1516  29.614  2.3167 29.792  1.9328 -0.1774178     3.017098  
1 1 1 4   3  11 f 264.404 1.8921 700.365 7.0729  703.466 13.967  697.183 14.330  265.004 2.6352 263.804 2.7160 1.200073       3.784261  
1 1 1 4   3  12 o 108.005 1.4446 116.618 2.1606  118.634 4.9272  115.044 3.8480  108.816 2.2640 107.195 1.7948 1.621513       2.889158  
1 1 1 4   3  13 o 137.680 1.7616 190.076 3.4279  187.615 6.9606  192.464 6.7542  136.794 2.5442 138.566 2.4372 -1.771606      3.523197  
1 1 1 4   3  14 o 84.545  2.2359 71.853  2.5993  71.696  4.5727  72.060  6.0232  84.501  2.7057 84.589  3.5603 -0.8802032E-01 4.471727  
1 1 1 4   3  15 o 48.881  1.7934 23.881  1.2262  25.121  2.7217  22.865  2.2317  50.017  2.7208 47.744  2.3371 2.272987       3.586728  
1 1 1 4   3  16 o 114.024 3.1449 132.434 4.9039  125.634 11.301  137.646 8.6630  111.214 5.0809 116.834 3.7074 -5.619751      6.289741  
1 1 1 4   3  17 f 27.433  1.5987 7.5532  0.6202  7.5122  1.2463  7.5939  1.2346  27.359  2.2778 27.508  2.2440 -0.1497173     3.197447  
1 1 1 4   3  18 o 87.324  2.6873 77.042  3.3063  75.389  6.2598  78.893  7.0076  86.377  3.6235 88.271  3.9694 -1.893257      5.374596  
1 1 1 4   3  19 o 41.388  1.3741 17.190  0.7634  17.377  1.8811  17.062  1.2847  41.539  2.2642 41.237  1.5577 0.3020172      2.748271  
1 1 1 4   3  20 o 25.373  1.3605 6.4814  0.4876  6.1020  0.9410  6.8895  1.0122  24.604  1.9122 26.141  1.9359 -1.537054      2.721091  
1 1 1 4   3  21 o 57.848  3.7002 37.423  2.5775  33.293  7.1466  39.753  4.0314  53.764  6.6463 61.933  3.2547 -8.169304      7.400419  
1 1 1 4   3  22 o 12.144  1.4735 1.5300  0.2468  1.5375  0.4747  1.5219  0.5142  12.283  1.9324 12.005  2.2251 0.2776985      2.947050  
1 1 1 4   3  23 o 39.365  3.4671 18.495  1.9145  22.172  4.0947  15.267  3.5956  43.246  4.7342 35.484  5.0665 7.761681       6.934151  
1 1 1 4   3  24 o 31.177  3.3880 12.491  1.4908  13.682  3.0973  11.386  2.8743  32.685  4.7382 29.669  4.8438 3.015509       6.775906  
1 1 1 4   3  25 o 8.8083  2.0996 0.9197  0.3212  1.2308  0.6374  0.6036  0.6476  9.9591  2.9745 7.6575  2.9640 2.301691       4.199142  
1 1 1 4   3  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 4   4  0  o 76.467  1.2427 58.518  1.3437  59.983  2.7149  57.082  2.6606  77.415  1.7535 75.520  1.7615 1.895111       2.485476  
1 1 1 4   4  1  o 150.497 1.5194 226.800 3.2338  225.716 6.4591  227.886 6.4762  150.137 2.1511 150.857 2.1465 -0.7204437     3.038831  
1 1 1 4   4  2  o 56.448  0.9899 31.869  0.7890  31.449  1.5226  32.320  1.6377  56.064  1.3579 56.833  1.4408 -0.7695847     1.979842  
1 1 1 4   4  3  o 59.813  1.1568 35.652  0.9696  33.920  1.7740  37.739  2.1382  58.221  1.5235 61.405  1.7411 -3.183640      2.313520  
1 1 1 4   4  4  o 100.478 1.3740 100.928 1.9440  98.609  3.6648  103.548 4.1403  99.255  1.8461 101.700 2.0355 -2.445297      2.748036  
1 1 1 4   4  5  o 61.982  1.2364 38.331  1.0767  40.056  2.3357  36.856  1.9974  63.270  1.8458 60.694  1.6455 2.575439       2.472766  
1 1 1 4   4  6  o 105.106 1.5473 110.773 2.2932  118.521 4.5333  102.841 4.6406  108.836 2.0826 101.375 2.2888 7.460960       3.094550  
1 1 1 4   4  7  o 284.103 1.8449 806.824 7.3107  797.433 13.291  818.304 16.248  282.291 2.3542 285.916 2.8413 -3.624969      3.689865  
1 1 1 4   4  8  o 108.749 1.6164 118.301 2.4813  119.638 5.1613  117.064 4.7785  109.338 2.3602 108.160 2.2090 1.177933       3.232715  
1 1 1 4   4  9  o 84.195  2.2122 70.606  2.5575  73.728  6.0289  68.307  4.4416  85.786  3.5139 82.604  2.6885 3.182625       4.424420  
1 1 1 4   4  10 o 62.128  2.2559 38.656  1.9509  38.744  4.3512  38.584  3.5366  62.182  3.4987 62.074  2.8487 0.1075745      4.511786  
1 1 1 4   4  11 o 97.716  2.5016 93.730  2.4620  100.270 9.3635  91.398  3.3402  99.866  4.6880 95.566  1.7476 4.300072       5.003169  
1 1 1 4   4  12 o 108.590 1.4741 118.050 2.2557  116.757 4.2874  119.486 4.7602  107.972 1.9855 109.209 2.1794 -1.237816      2.948187  
1 1 1 4   4  13 o 96.982  1.4446 94.237  1.9806  97.563  3.9716  90.928  3.9509  98.692  2.0121 95.272  2.0735 3.419746       2.889262  
1 1 1 4   4  14 o 106.575 2.2110 115.125 3.0448  118.093 4.9413  110.359 7.9334  108.515 2.2768 104.636 3.7909 3.879196       4.422092  
1 1 1 4   4  15 o 98.789  1.5944 97.857  2.2255  97.498  4.3387  98.236  4.5692  98.609  2.2000 98.968  2.3084 -0.3593597     3.188827  
1 1 1 4   4  16 o 39.469  1.5967 15.628  0.8911  15.872  1.7810  15.384  1.7836  39.778  2.2387 39.160  2.2773 0.6177788      3.193371  
1 1 1 4   4  17 o 17.977  1.2579 3.2631  0.3107  3.0583  0.7045  3.4247  0.5559  17.462  2.0173 18.491  1.5032 -1.028545      2.515779  
1 1 1 4   4  18 f 47.014  1.5306 22.221  1.0149  23.140  1.9800  21.255  2.0823  48.020  2.0616 46.007  2.2630 2.013226       3.061280  
1 1 1 4   4  19 o 17.328  1.6149 3.0097  0.3926  2.4679  0.7316  3.6370  0.8472  15.650  2.3375 19.005  2.2288 -3.355228      3.229752  
1 1 1 4   4  20 f 13.243  1.2577 1.3125  0.1738  0.7640  0.2246  3.1872  0.7677  8.7247  1.2872 17.761  2.1611 -9.036087      2.515386  
1 1 1 4   4  21 o 29.217  1.4923 8.9745  0.5851  6.4314  1.2472  11.222  1.1022  25.093  2.4852 33.341  1.6528 -8.248064      2.984657  
1 1 1 4   4  22 o 39.040  2.0576 16.031  1.1052  15.156  2.4927  16.727  1.9854  37.837  3.2940 40.243  2.4668 -2.405304      4.115292  
1 1 1 4   4  23 o 24.985  2.1662 6.7473  0.7636  7.2489  1.5273  6.2458  1.5270  25.989  2.9384 23.982  3.1836 2.007069       4.332406  
1 1 1 4   4  24 o 16.453  1.8084 2.7904  0.3907  4.3396  1.0422  1.8613  0.6250  19.958  2.6110 12.947  2.5030 7.011316       3.616897  
1 1 1 4   4  25 o 10.516  2.2559 1.3957  0.3546  1.2426  0.6046  1.6128  0.8574  10.037  2.8681 10.995  3.4829 -0.9581823     4.511840  
1 1 1 4   4  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 4   5  0  o 72.169  1.1049 51.443  1.0821  48.161  1.8224  56.240  2.6641  69.380  1.3133 74.958  1.7770 -5.577675      2.209699  
1 1 1 4   5  1  o 143.856 1.6463 207.292 3.3490  208.228 6.6622  206.346 6.7341  144.185 2.3103 143.528 2.3459 0.6567078      3.292561  
1 1 1 4   5  2  o 163.281 1.3537 266.984 3.1024  268.091 5.8024  265.713 6.6671  163.657 1.7727 162.904 2.0463 0.7532501      2.707395  
1 1 1 4   5  3  o 87.254  1.3722 76.166  1.6906  77.756  3.5166  74.695  3.2557  88.127  1.9952 86.381  1.8845 1.746803       2.744481  
1 1 1 4   5  4  o 70.028  1.2797 48.648  1.1709  47.222  1.8887  50.973  3.0810  68.702  1.3745 71.353  2.1590 -2.650909      2.559385  
1 1 1 4   5  5  o 12.065  1.0038 1.4458  0.1702  1.2546  0.3138  1.6725  0.3719  11.199  1.4009 12.930  1.4381 -1.731360      2.007635  
1 1 1 4   5  6  o 84.740  1.3555 71.986  1.5472  72.646  2.6312  71.044  3.7555  85.219  1.5438 84.261  2.2285 0.9584503      2.710978  
1 1 1 4   5  7  o 109.140 1.8234 118.758 2.7963  112.424 5.1743  126.205 6.0846  105.990 2.4409 112.289 2.7094 -6.298851      3.646752  
1 1 1 4   5  8  o 149.785 1.5925 224.500 3.3732  225.984 6.7992  223.039 6.6944  150.275 2.2622 149.294 2.2420 0.9813385      3.185034  
1 1 1 4   5  9  o 103.855 1.6227 107.874 2.3811  100.849 4.6371  115.287 4.8940  100.382 2.3097 107.328 2.2799 -6.946556      3.245466  
1 1 1 4   5  10 o 127.707 2.0332 162.846 3.4992  160.638 5.9120  166.048 8.5740  126.682 2.3334 128.732 3.3302 -2.050819      4.066302  
1 1 1 4   5  11 o 137.393 2.0441 189.266 3.9682  179.326 7.9146  199.260 7.9581  133.767 2.9584 141.020 2.8216 -7.252869      4.088230  
1 1 1 4   5  12 o 101.838 1.7578 103.851 2.4795  104.977 5.6383  102.966 4.4257  102.301 2.7557 101.375 2.1829 0.9267502      3.515540  
1 1 1 4   5  13 o 209.106 2.0779 438.987 6.1413  445.382 12.115  432.413 12.455  210.667 2.8753 207.544 3.0006 3.122681       4.155846  
1 1 1 4   5  14 o 131.800 2.1617 174.561 4.0245  173.127 7.8102  176.086 8.3031  131.259 2.9751 132.341 3.1370 -1.081375      4.323415  
1 1 1 4   5  15 o 36.770  1.5805 13.512  0.7928  13.266  1.3654  13.853  1.8903  36.387  1.8762 37.154  2.5440 -0.7665787     3.160966  
1 1 1 4   5  16 o 125.848 3.0715 158.586 5.3240  148.170 9.2291  172.786 12.582  121.183 3.8079 130.513 4.8203 -9.330353      6.142978  
1 1 1 4   5  17 o 103.596 2.3815 108.329 3.0516  108.614 4.7171  107.808 8.6429  104.022 2.2673 103.170 4.1887 0.8524933      4.762979  
1 1 1 4   5  18 o 59.323  2.0573 35.514  1.7214  37.573  3.3879  33.387  3.4993  61.094  2.7727 57.552  3.0402 3.542316       4.114682  
1 1 1 4   5  19 o 56.155  2.0077 31.909  1.5912  32.345  3.0864  31.446  3.2846  56.575  2.7277 55.735  2.9466 0.8400192      4.015351  
1 1 1 4   5  20 o 69.253  3.3490 50.382  3.1508  50.602  7.4966  50.223  5.4351  68.840  5.4450 69.666  3.9008 -0.8265839     6.698096  
1 1 1 4   5  21 o 43.909  2.6200 20.219  1.6202  20.454  3.0966  19.961  3.3982  44.287  3.4961 43.531  3.9033 0.7565689      5.240026  
1 1 1 4   5  22 o 44.482  2.3257 21.084  1.4405  20.230  3.1432  21.807  2.6593  43.369  3.6238 45.596  2.9162 -2.227394      4.651438  
1 1 1 4   5  23 o 9.3753  2.1123 0.9371  0.3186  1.1462  0.6548  0.7389  0.6204  10.191  3.0084 8.5595  2.9659 1.631690       4.224571  
1 1 1 4   5  24 o 27.003  4.1843 10.949  1.5582  12.926  3.2637  9.1420  2.9818  29.874  5.6677 24.132  6.1572 5.742128       8.368624  
1 1 1 4   5  25 o 10.632  2.0597 1.4057  0.3179  1.3790  0.5987  1.4360  0.6779  10.608  2.7862 10.657  3.0343 -0.4940319E-01 4.119435  
1 1 1 4   5  26 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 4   6  0  o 25.872  1.5685 6.6769  0.5702  7.1060  1.2418  6.3127  1.0542  26.635  2.3311 25.108  2.0993 1.526878       3.137030  
1 1 1 4   6  1  o 123.349 1.6056 152.384 2.8007  153.210 5.6241  151.564 5.5789  123.682 2.2736 123.016 2.2676 0.6658859      3.211107  
1 1 1 4   6  2  o 99.264  1.3124 98.597  1.8415  100.841 3.7685  96.453  3.6013  100.367 1.8773 98.161  1.8344 2.205765       2.624782  
1 1 1 4   6  3  f 70.496  0.9954 49.421  0.9597  47.738  1.6530  51.752  2.2885  69.079  1.1964 71.913  1.5911 -2.834846      1.990784  
1 1 1 4   6  4  o 100.287 1.4444 100.493 2.0249  98.745  3.7023  102.602 4.4694  99.334  1.8636 101.240 2.2073 -1.906502      2.888797  
1 1 1 4   6  5  o 57.095  1.3374 32.773  1.0622  34.218  1.9538  31.050  2.3276  58.485  1.6703 55.705  2.0892 2.779480       2.674858  
1 1 1 4   6  6  o 137.256 1.5624 188.954 2.9878  193.119 5.4763  183.953 6.5752  138.934 1.9708 135.579 2.4249 3.354248       3.124768  
1 1 1 4   6  7  o 182.435 1.7803 333.015 4.5899  329.315 8.9564  336.906 9.4146  181.399 2.4687 183.472 2.5657 -2.072983      3.560529  
1 1 1 4   6  8  o 148.068 1.6443 219.469 3.4411  223.307 6.7918  215.527 6.9749  149.383 2.2733 146.753 2.3764 2.630188       3.288646  
1 1 1 4   6  9  o 236.564 1.7270 560.179 5.7768  561.450 11.449  558.883 11.660  236.837 2.4171 236.291 2.4673 0.5466766      3.453983  
1 1 1 4   6  10 o 79.088  1.6537 62.604  1.8445  62.961  3.8611  62.278  3.5317  79.301  2.4345 78.876  2.2387 0.4243927      3.307349  
1 1 1 4   6  11 o 120.649 1.4635 145.633 2.4672  146.755 5.4327  144.700 4.5197  121.062 2.2438 120.235 1.8795 0.8268967      2.926975  
1 1 1 4   6  12 o 110.350 1.9256 121.216 2.9828  108.119 5.4523  137.036 6.5856  103.831 2.6256 116.869 2.8175 -13.03795      3.851234  
1 1 1 4   6  13 o 19.043  1.7013 3.6145  0.4425  3.4962  0.7607  3.7790  1.0581  18.680  2.0360 19.406  2.7262 -0.7260971     3.402626  
1 1 1 4   6  14 o 81.803  2.3575 67.887  2.1684  65.844  6.9682  68.810  3.1480  80.736  4.3154 82.870  1.8994 -2.133995      4.714915  
1 1 1 4   6  15 o 46.703  1.4947 21.829  0.9732  22.221  2.1687  21.510  1.7656  47.072  2.3036 46.334  1.9052 0.7383461      2.989413  
1 1 1 4   6  16 o 75.501  2.2382 57.702  2.3676  51.729  4.9093  63.266  4.5732  71.665  3.4252 79.338  2.8821 -7.673042      4.476435  
1 1 1 4   6  17 o 51.272  1.4377 26.379  1.0342  26.497  1.9313  26.243  2.2266  51.407  1.8785 51.138  2.1771 0.2696533      2.875478  
1 1 1 4   6  18 f 83.907  2.8980 70.667  3.3531  65.134  5.8107  78.216  7.9278  80.213  3.6221 87.601  4.5250 -7.388626      5.796079  
1 1 1 4   6  19 o 18.787  1.3982 3.5563  0.3697  4.0418  0.7543  3.0895  0.7252  20.052  1.8809 17.522  2.0694 2.530151       2.796494  
1 1 1 4   6  20 f 27.427  1.8468 7.6943  0.6500  7.4420  1.7155  7.8482  1.0464  26.956  3.1821 27.898  1.8754 -0.9419403     3.693681  
1 1 1 4   6  21 o 46.687  3.0891 23.358  1.5735  22.992  5.1818  23.518  2.2596  45.355  5.7125 48.019  2.3529 -2.663761      6.178105  
1 1 1 4   6  22 o 10.237  2.0598 1.1260  0.3064  0.9756  0.7843  1.2224  0.5029  9.8064  3.3388 10.668  2.4131 -0.8613091     4.119577  
1 1 1 4   6  23 o 11.328  2.1710 1.3442  0.3339  2.0437  0.9171  0.9436  0.5251  13.364  3.4175 9.2925  2.6785 4.071333       4.342083  
1 1 1 4   6  24 o 14.465  2.2713 2.5301  0.4275  2.8104  0.6815  2.0582  1.1469  16.249  2.0970 12.681  4.0295 3.568351       4.542538  
1 1 1 4   6  25 o 9.1518  2.1387 1.0442  0.3207  1.0416  0.7082  1.0464  0.5862  9.1066  3.1677 9.1970  2.8745 -0.9039211E-01 4.277477  
1 1 1 4   7  0  o 118.289 1.6721 140.150 2.7969  141.248 5.6528  139.074 5.5362  118.747 2.3802 117.832 2.3492 0.9149780      3.344232  
1 1 1 4   7  1  o 33.123  1.7326 10.999  0.8108  11.420  1.6090  10.570  1.6346  33.765  2.3826 32.481  2.5162 1.283596       3.465257  
1 1 1 4   7  2  o 189.442 1.6976 359.603 4.5378  362.728 8.7625  356.247 9.4121  190.309 2.3022 188.576 2.4956 1.732910       3.395287  
1 1 1 4   7  3  o 133.317 1.5824 177.908 2.9826  181.502 6.0738  174.441 5.8603  134.638 2.2556 131.995 2.2199 2.642548       3.164778  
1 1 1 4   7  4  o 27.432  1.7374 7.2916  0.6313  8.7273  1.6797  6.4272  1.0113  29.521  2.8449 25.343  1.9953 4.178036       3.474823  
1 1 1 4   7  5  o 164.207 1.7043 267.733 3.6299  261.115 5.8146  278.731 9.6609  161.555 1.7996 166.859 2.8949 -5.303452      3.408679  
1 1 1 4   7  6  o 140.147 1.5315 196.590 3.0035  197.280 5.5490  195.776 6.5472  140.422 1.9758 139.872 2.3404 0.5500793      3.062918  
1 1 1 4   7  7  o 117.199 1.4729 137.780 2.4240  142.872 4.5982  132.103 5.1264  119.500 1.9239 114.898 2.2308 4.601524       2.945865  
1 1 1 4   7  8  o 86.693  1.8531 74.764  2.2325  79.493  5.0984  71.080  3.9716  89.109  2.8608 84.277  2.3563 4.832153       3.706214  
1 1 1 4   7  9  o 147.507 1.7691 217.537 3.6752  222.781 7.8154  212.882 6.9376  149.176 2.6195 145.838 2.3785 3.337936       3.538246  
1 1 1 4   7  10 o 139.218 1.5466 194.048 3.0442  195.282 6.0221  192.787 6.1561  139.668 2.1559 138.769 2.2181 0.8993378      3.093164  
1 1 1 4   7  11 o 295.569 2.0333 875.648 8.4984  882.952 17.167  868.487 16.830  296.785 2.8922 294.352 2.8588 2.432831       4.066598  
1 1 1 4   7  12 o 115.123 2.2465 132.462 3.4053  130.209 5.5668  136.012 8.7704  113.967 2.4423 116.279 3.7713 -2.311813      4.493020  
1 1 1 4   7  13 o 11.626  1.3778 1.3903  0.2143  1.4766  0.3852  1.2820  0.4832  12.144  1.5860 11.108  2.2535 1.035532       2.755676  
1 1 1 4   7  14 o 102.124 1.9244 105.071 2.7659  95.404  5.6154  114.455 5.4507  97.454  2.8811 106.793 2.5520 -9.339653      3.848800  
1 1 1 4   7  15 o 68.286  2.1919 46.952  2.1097  44.782  4.3452  49.000  4.1006  66.732  3.2557 69.841  2.9357 -3.108147      4.383818  
1 1 1 4   7  16 o 38.390  2.7466 15.790  1.2558  12.082  3.4283  17.933  1.9816  34.502  4.9682 42.277  2.3436 -7.774586      5.493229  
1 1 1 4   7  17 o 19.908  2.2437 4.0950  0.5877  3.8329  1.3835  4.2887  1.0218  19.156  3.7446 20.661  2.4729 -1.504795      4.487487  
1 1 1 4   7  18 o 84.849  2.9870 72.933  3.4253  75.601  8.3660  71.083  5.8000  85.904  4.8694 83.794  3.4609 2.109299       5.974022  
1 1 1 4   7  19 o 55.346  2.3851 31.018  1.8368  32.807  4.1654  29.606  3.2856  56.674  3.6749 54.017  3.0413 2.657032       4.770127  
1 1 1 4   7  20 o 97.098  4.3452 104.383 5.7843  93.030  12.769  113.785 10.574  90.915  7.0227 103.282 5.1192 -12.36640      8.690462  
1 1 1 4   7  21 o 57.854  4.4990 40.063  3.0582  32.272  8.2957  44.613  4.8439  50.631  8.1922 65.077  3.7216 -14.44543      8.997932  
1 1 1 4   7  22 o 27.501  1.6681 7.8887  0.6245  7.4332  1.4476  8.2343  1.0982  26.644  2.7167 28.358  1.9363 -1.714579      3.336122  
1 1 1 4   7  23 o 7.1930  1.8485 0.4609  0.2227  0.5355  0.6364  0.4208  0.3426  7.8616  2.9663 6.5245  2.2066 1.337097       3.697071  
1 1 1 4   7  24 o 8.1881  1.6712 0.7038  0.1886  0.9988  0.5274  0.5396  0.2937  9.3451  2.6813 7.0311  1.9956 2.313959       3.342400  
1 1 1 4   7  25 o 8.7423  2.8925 0.9415  0.5887  0.9415  0.5887  ?       ?       8.7423  2.8925 ?       ?      ?              ?         
1 1 1 4   8  0  o 45.312  1.3467 20.516  0.8575  20.000  1.5980  21.113  1.8505  44.701  1.7874 45.922  2.0148 -1.221008      2.693326  
1 1 1 4   8  1  o 97.838  1.4846 96.037  2.0454  91.755  4.2451  100.018 3.9475  95.723  2.2174 99.954  1.9747 -4.231354      2.969187  
1 1 1 4   8  2  o 197.824 1.6891 391.815 4.7245  400.069 9.6146  383.839 9.2890  199.871 2.4052 195.778 2.3723 4.092239       3.378300  
1 1 1 4   8  3  o 82.991  1.2094 68.902  1.4192  67.583  2.7999  70.258  2.8778  82.186  1.7034 83.796  1.7172 -1.610229      2.418714  
1 1 1 4   8  4  o 103.812 1.7014 107.467 2.4592  111.707 5.5431  104.085 4.4201  105.638 2.6236 101.987 2.1670 3.650864       3.402853  
1 1 1 4   8  5  o 109.138 1.6663 120.329 2.3364  123.795 3.7706  114.683 6.1425  111.243 1.6947 107.034 2.8694 4.208458       3.332532  
1 1 1 4   8  6  o 122.495 1.6926 150.020 2.8871  148.787 5.2284  151.540 6.4471  121.943 2.1438 123.048 2.6198 -1.105469      3.385105  
1 1 1 4   8  7  o 384.778 2.0598 1482.18 11.208  1494.24 22.583  1470.30 22.251  386.330 2.9228 383.226 2.9031 3.104431       4.119529  
1 1 1 4   8  8  o 175.739 1.8276 309.132 4.5413  308.324 8.9737  309.960 9.1944  175.509 2.5565 175.970 2.6125 -0.4613342     3.655227  
1 1 1 4   8  9  o 221.089 1.6978 489.421 5.2972  493.940 10.244  484.581 10.970  222.154 2.3055 220.023 2.4929 2.130447       3.395594  
1 1 1 4   8  10 o 161.682 2.2272 261.918 5.0868  257.575 9.8565  266.551 10.512  160.306 3.0743 163.057 3.2233 -2.750610      4.454301  
1 1 1 4   8  11 o 86.857  1.4489 75.312  1.7705  79.498  3.8194  71.695  3.3004  89.094  2.1435 84.620  1.9501 4.474373       2.897831  
1 1 1 4   8  12 o 146.947 2.0798 215.869 4.1757  211.277 7.2070  222.195 9.9281  145.171 2.4823 148.723 3.3378 -3.552567      4.159607  
1 1 1 4   8  13 o 96.383  2.2269 92.221  2.7776  88.593  4.4208  98.354  7.4726  93.981  2.3520 98.786  3.7822 -4.804771      4.453895  
1 1 1 4   8  14 o 64.017  2.0765 41.154  1.8679  40.799  3.4972  41.560  4.0093  63.741  2.7433 64.293  3.1180 -0.5525970     4.153062  
1 1 1 4   8  15 o 29.684  1.5564 9.0331  0.6326  10.809  1.2012  7.0576  1.3363  32.847  1.8284 26.521  2.5193 6.326374       3.112892  
1 1 1 4   8  16 o 62.731  3.2948 39.182  2.7278  43.138  7.1364  36.734  4.4155  65.096  5.4815 60.367  3.6572 4.728771       6.589520  
1 1 1 4   8  17 o 99.668  3.3781 101.138 4.7612  101.169 9.4692  101.107 9.5764  99.694  4.7491 99.642  4.8054 0.5146027E-01  6.756189  
1 1 1 4   8  18 o 37.950  2.2426 14.851  1.0145  13.698  2.9562  15.453  1.5444  36.677  4.0301 39.224  1.9687 -2.547379      4.485289  
1 1 1 4   8  19 o 43.165  2.0483 18.873  1.1722  19.088  2.9591  18.731  1.9412  43.243  3.4215 43.086  2.2527 0.1569633      4.096524  
1 1 1 4   8  20 o 70.360  3.6935 53.737  3.5263  49.276  8.1048  57.172  6.2423  66.902  6.0572 73.819  4.2281 -6.917252      7.386958  
1 1 1 4   8  21 o 34.279  2.1590 12.398  0.9409  11.494  2.4724  12.953  1.5188  32.916  3.7557 35.642  2.1307 -2.726246      4.317964  
1 1 1 4   8  22 o 21.836  1.6428 5.1578  0.4653  3.8355  1.0825  6.1545  0.8160  19.086  2.8359 24.587  1.6594 -5.500418      3.285692  
1 1 1 4   8  23 o 30.131  2.7864 10.407  1.0768  10.422  2.8089  10.398  1.7462  29.179  4.8131 31.082  2.8089 -1.903118      5.572830  
1 1 1 4   8  24 o 10.700  1.9991 1.3560  0.3061  1.0436  0.7949  1.5516  0.4979  9.5336  3.3520 11.866  2.1794 -2.332376      3.998245  
1 1 1 4   8  25 o 13.149  3.9484 2.5785  1.1210  2.5785  1.1210  ?       ?       13.149  3.9484 ?       ?      ?              ?         
1 1 1 4   9  0  f 108.565 1.7789 118.442 2.7115  124.415 5.1698  111.853 5.7023  111.467 2.3190 105.664 2.6983 5.802292       3.557870  
1 1 1 4   9  1  o 5.6526  1.2352 0.0000  0.0000  ?       ?       0.3324  0.1358  ?       ?      5.6526  1.2352 ?              ?         
1 1 1 4   9  2  o 70.501  0.9150 49.707  0.9099  50.039  1.9034  49.402  1.7433  70.726  1.3456 70.276  1.2403 0.4497223      1.830047  
1 1 1 4   9  3  f 172.854 1.7319 298.071 4.1729  309.111 9.3584  289.187 7.5307  175.718 2.6629 169.990 2.2151 5.728302       3.463750  
1 1 1 4   9  4  o 345.459 1.8834 1192.39 9.0306  1175.59 16.174  1213.62 20.447  342.744 2.3595 348.173 2.9363 -5.429169      3.766866  
1 1 1 4   9  5  o 260.166 1.8043 677.461 6.6353  680.257 13.048  674.568 13.501  260.716 2.5023 259.615 2.6002 1.100647       3.608672  
1 1 1 4   9  6  o 58.146  1.2244 33.731  1.0007  32.418  1.8612  35.257  2.1647  56.927  1.6347 59.365  1.8232 -2.437870      2.448744  
1 1 1 4   9  7  o 112.239 2.2305 125.924 3.5314  120.861 6.7132  131.542 7.4510  109.868 3.0551 114.610 3.2506 -4.742561      4.460944  
1 1 1 4   9  8  o 340.873 1.7683 1163.69 8.3242  1158.38 19.010  1167.83 14.809  340.138 2.7944 341.608 2.1675 -1.469971      3.536509  
1 1 1 4   9  9  o 85.633  1.7070 73.343  2.0657  70.300  4.0098  76.576  4.2604  83.803  2.3924 87.462  2.4355 -3.659302      3.414029  
1 1 1 4   9  10 o 15.749  1.1971 2.4789  0.2663  2.6315  0.5528  2.3371  0.5138  16.216  1.7046 15.282  1.6811 0.9339314      2.394102  
1 1 1 4   9  11 f 110.867 1.7834 122.943 2.6050  121.989 4.2735  124.432 6.6724  110.371 1.9359 111.362 2.9958 -0.9907074     3.566894  
1 1 1 4   9  12 o 176.008 2.1294 308.590 4.9873  299.485 8.2329  322.581 12.651  172.859 2.3814 179.157 3.5307 -6.297501      4.258763  
1 1 1 4   9  13 o 88.762  1.2407 78.931  1.5564  78.545  3.1734  79.302  3.0544  88.546  1.7920 88.978  1.7164 -0.4321136     2.481369  
1 1 1 4   9  14 o 128.439 2.1139 162.599 3.4656  153.763 5.4144  178.313 9.6287  123.834 2.1861 133.043 3.6186 -9.209000      4.227733  
1 1 1 4   9  15 o 76.355  2.1440 57.739  2.1786  54.398  3.5677  62.979  5.5956  73.632  2.4227 79.077  3.5380 -5.445274      4.288009  
1 1 1 4   9  16 o 72.841  2.7266 53.604  2.8030  49.197  5.5609  58.084  5.6520  69.796  3.9837 75.885  3.7241 -6.089088      5.453281  
1 1 1 4   9  17 f 8.7255  2.1437 0.4837  0.3733  -0.5198 0.9689  1.1126  0.6072  7.0977  3.2067 10.353  2.8458 -3.255623      4.287361  
1 1 1 4   9  18 o 80.523  2.5320 65.961  2.8762  60.658  5.7510  71.268  5.7540  77.230  3.7233 83.817  3.4324 -6.587555      5.064081  
1 1 1 4   9  19 o 62.521  3.4539 41.489  2.8545  37.849  6.9497  44.026  4.8441  59.563  5.8339 65.478  3.6991 -5.915226      6.907802  
1 1 1 4   9  20 o 27.573  2.1237 7.9217  0.7940  7.0498  1.8194  8.5968  1.4087  26.080  3.4881 29.066  2.4234 -2.985310      4.247322  
1 1 1 4   9  21 o 31.049  2.1227 10.438  0.8004  8.6892  2.1689  11.461  1.2686  28.524  3.8019 33.574  1.8893 -5.050106      4.245447  
1 1 1 4   9  22 o 42.855  8.2285 38.671  5.3474  36.809  12.529  40.057  9.3292  36.168  13.248 49.541  9.7633 -13.37310      16.45695  
1 1 1 4   9  23 o 13.379  1.7435 1.9855  0.3038  1.6461  0.7194  2.2336  0.5259  12.056  2.9935 14.703  1.7884 -2.647017      3.487053  
1 1 1 4   9  24 o 30.643  2.9617 0.0000  0.0000  ?       ?       10.802  1.8151  ?       ?      30.643  2.9617 ?              ?         
1 1 1 4   9  25 o 10.111  3.2231 1.3942  0.7334  1.3942  0.7334  ?       ?       10.111  3.2231 ?       ?      ?              ?         
1 1 1 4   10 0  o 144.848 1.6200 210.217 3.3140  219.580 6.5618  200.663 6.6954  148.114 2.2151 141.582 2.3645 6.532593       3.239988  
1 1 1 4   10 1  o 154.073 1.6278 237.607 3.5467  238.242 7.0700  236.967 7.1169  154.281 2.2913 153.866 2.3127 0.4145508      3.255533  
1 1 1 4   10 2  o 133.414 2.0438 178.476 3.5984  179.426 5.9402  177.016 9.1279  133.900 2.2181 132.928 3.4334 0.9717255      4.087600  
1 1 1 4   10 3  o 144.573 1.5848 209.368 3.2336  215.797 6.3121  202.616 6.6300  146.855 2.1491 142.291 2.3297 4.563385       3.169562  
1 1 1 4   10 4  o 257.477 1.6760 664.189 6.0141  671.421 10.989  655.447 13.284  259.045 2.1211 255.909 2.5955 3.135834       3.351952  
1 1 1 4   10 5  o 81.831  1.1732 66.972  1.3245  66.877  2.3469  67.094  3.0404  81.768  1.4351 81.893  1.8563 -0.1255417     2.346334  
1 1 1 4   10 6  o 54.827  1.4534 30.034  1.1254  28.547  2.1623  31.646  2.3468  53.415  2.0240 56.239  2.0865 -2.823593      2.906892  
1 1 1 4   10 7  o 98.338  1.6546 96.766  2.3008  98.261  4.6532  95.305  4.5510  99.089  2.3480 97.588  2.3318 1.501381       3.309102  
1 1 1 4   10 8  o 62.093  1.6517 38.380  1.4242  36.747  2.5328  40.477  3.2537  60.598  2.0899 63.588  2.5584 -2.990601      3.303490  
1 1 1 4   10 9  o 112.250 1.6743 126.154 2.6557  126.211 5.1938  126.095 5.4346  112.279 2.3129 112.221 2.4214 0.5755615E-01  3.348524  
1 1 1 4   10 10 o 36.779  1.3902 13.509  0.7121  13.235  1.2855  13.850  1.5966  36.365  1.7675 37.192  2.1464 -0.8277550     2.780468  
1 1 1 4   10 11 o 67.315  1.8093 45.055  1.6738  48.195  3.9635  42.759  2.8974  69.306  2.8594 65.324  2.2177 3.982033       3.618595  
1 1 1 4   10 12 o 78.254  2.4568 61.214  2.0913  60.728  2.9599  62.383  7.1265  77.868  1.9006 78.639  4.5312 -0.7703629     4.913651  
1 1 1 4   10 13 o 36.695  1.3219 13.487  0.6852  12.552  1.3411  14.464  1.4013  35.394  1.8945 37.996  1.8440 -2.602016      2.643743  
1 1 1 4   10 14 o 114.555 1.5426 127.042 2.0940  118.572 3.0665  145.278 6.6025  108.831 1.4088 120.280 2.7447 -11.44907      3.085116  
1 1 1 4   10 15 o 66.903  2.2184 44.538  1.9388  42.921  3.1215  47.189  5.1173  65.401  2.3864 68.405  3.7404 -3.003746      4.436868  
1 1 1 4   10 16 o 149.880 2.5609 227.368 5.3022  220.666 11.984  232.686 9.5096  147.725 4.0562 152.036 3.1274 -4.311050      5.121836  
1 1 1 4   10 17 o 68.281  2.4661 47.198  2.2886  46.226  5.4196  47.909  3.9615  67.567  4.0106 68.995  2.8709 -1.428139      4.932186  
1 1 1 4   10 18 o 15.932  2.1556 2.5579  0.4361  2.8933  1.1843  2.3624  0.6902  16.544  3.6758 15.319  2.2528 1.225443       4.311215  
1 1 1 4   10 19 o 35.030  1.9141 12.523  0.9077  12.054  2.1551  12.864  1.5681  34.371  3.1350 35.689  2.1969 -1.317387      3.828114  
1 1 1 4   10 20 o 9.7300  1.7243 1.0026  0.2370  1.0362  0.4691  0.9683  0.4791  9.8929  2.3933 9.5672  2.4829 0.3257160      3.448622  
1 1 1 4   10 21 o 23.605  1.5296 5.6809  0.5083  5.4997  0.9554  5.8868  1.0863  23.228  2.0565 23.983  2.2648 -0.7550201     3.059135  
1 1 1 4   10 22 o 28.014  1.7431 8.2997  0.6510  7.5125  1.5550  8.8666  1.1198  26.623  2.9204 29.405  1.9041 -2.781637      3.486270  
1 1 1 4   10 23 f 22.056  2.7495 5.9180  0.6805  5.0304  2.0008  6.3756  1.0312  19.451  5.0861 24.661  2.0909 -5.210014      5.499057  
1 1 1 4   10 24 o 16.639  1.3901 3.0663  0.2865  2.5723  0.7496  3.3718  0.4637  15.193  2.4670 18.085  1.2821 -2.892436      2.780278  
1 1 1 4   10 25 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 4   11 0  o 136.346 1.6037 185.982 3.0901  183.316 6.0247  188.789 6.3438  135.346 2.2257 137.347 2.3094 -2.001877      3.207327  
1 1 1 4   11 1  o 145.452 1.6087 211.678 3.3028  212.786 6.8621  210.649 6.3675  145.816 2.3530 145.089 2.1944 0.7267151      3.217423  
1 1 1 4   11 2  o 78.923  1.1940 62.315  1.3325  61.911  2.6805  62.714  2.6496  78.668  1.7037 79.178  1.6732 -0.5095749     2.387899  
1 1 1 4   11 3  o 80.806  1.1424 65.660  1.2896  69.569  2.4196  61.199  2.7611  83.397  1.4507 78.215  1.7651 5.182373       2.284732  
1 1 1 4   11 4  o 167.130 1.2692 279.315 2.9883  277.086 5.6730  281.797 6.3143  166.429 1.7043 167.831 1.8812 -1.401978      2.538403  
1 1 1 4   11 5  o 199.433 1.5419 399.727 4.2562  413.164 7.6941  383.091 9.5257  203.216 1.8931 195.650 2.4344 7.565704       3.083805  
1 1 1 4   11 6  o 104.172 1.6612 109.223 2.3040  111.788 3.8718  105.452 5.6901  105.706 1.8314 102.637 2.7720 3.069366       3.322312  
1 1 1 4   11 7  o 110.241 1.8937 121.511 2.8480  120.679 4.9230  122.654 6.7571  109.812 2.2416 110.670 3.0528 -0.8581390     3.787391  
1 1 1 4   11 8  o 126.908 1.5939 161.119 2.8506  162.624 6.0076  159.760 5.4246  127.467 2.3565 126.349 2.1467 1.117928       3.187709  
1 1 1 4   11 9  o 88.416  1.6299 78.418  2.0322  82.431  3.9783  74.228  4.1544  90.738  2.1922 86.095  2.4127 4.643509       3.259856  
1 1 1 4   11 10 o 142.258 2.2547 202.305 4.0662  200.387 6.3954  205.652 11.164  141.446 2.2607 143.069 3.9018 -1.622879      4.509399  
1 1 1 4   11 11 o 87.488  1.7047 76.821  2.0887  77.925  3.8858  75.538  4.5164  88.186  2.2032 86.790  2.6019 1.395500       3.409412  
1 1 1 4   11 12 o 117.868 1.7961 138.963 2.9309  135.958 5.2040  142.838 6.7100  116.456 2.2343 119.280 2.8127 -2.823860      3.592129  
1 1 1 4   11 13 o 34.255  1.2920 11.761  0.6250  10.913  1.2360  12.629  1.2645  33.003  1.8726 35.506  1.7807 -2.503380      2.584050  
1 1 1 4   11 14 o 65.015  1.8993 42.434  1.7366  42.443  3.2748  42.423  3.6973  65.038  2.5176 64.992  2.8444 0.4600525E-01  3.798575  
1 1 1 4   11 15 o 81.745  2.8672 66.544  2.9397  64.121  4.5440  70.985  8.3264  79.876  2.8444 83.613  4.9791 -3.737434      5.734303  
1 1 1 4   11 16 o 46.246  1.6324 21.379  1.0624  19.861  1.9768  23.143  2.2967  44.486  2.2218 48.007  2.3920 -3.521568      3.264705  
1 1 1 4   11 17 o 21.642  2.3304 4.7046  0.5781  5.0962  1.7884  4.5175  0.8542  22.065  4.2038 21.219  2.0129 0.8452702      4.660889  
1 1 1 4   11 18 o 8.7261  1.8043 0.7184  0.2721  0.0064  0.6720  1.2029  0.4573  6.7158  2.8564 10.736  2.2052 -4.020624      3.608576  
1 1 1 4   11 19 o 26.072  1.7210 6.9137  0.6106  6.6913  1.4352  7.0783  1.0626  25.653  2.7974 26.491  2.0056 -0.8379745     3.442079  
1 1 1 4   11 20 o 24.957  1.5738 6.5940  0.4502  5.6110  1.3447  7.0887  0.6768  23.362  2.8780 26.552  1.2744 -3.189638      3.147520  
1 1 1 4   11 21 o 11.839  1.7136 1.4761  0.2759  1.7967  0.6057  1.2078  0.5068  13.036  2.4138 10.643  2.4330 2.393319       3.427278  
1 1 1 4   11 22 o 28.184  1.5596 8.3931  0.5994  6.9610  1.3110  9.5994  1.1043  25.760  2.5446 30.609  1.8039 -4.848261      3.119125  
1 1 1 4   11 23 o 11.298  2.0054 1.4231  0.3058  1.4832  0.7890  1.3850  0.4993  11.334  3.2887 11.263  2.2959 0.7051563E-01  4.010784  
1 1 1 4   11 24 o 9.9028  1.9634 1.1772  0.2858  1.0037  0.7139  1.2929  0.4765  9.1580  3.1808 10.648  2.3027 -1.489589      3.926816  
1 1 1 4   11 25 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 4   12 0  o 210.619 1.5735 443.884 4.6869  444.836 9.3755  442.931 9.3721  210.845 2.2233 210.393 2.2273 0.4522247      3.147051  
1 1 1 4   12 1  o 33.283  1.9325 10.989  0.8963  12.092  2.0428  10.127  1.5971  34.755  2.9389 31.810  2.5103 2.945229       3.865068  
1 1 1 4   12 2  f 289.991 3.9621 842.596 22.979  842.596 22.979  ?       ?       289.991 3.9621 ?       ?      ?              ?         
1 1 1 4   12 3  o 73.171  1.1311 53.795  1.1517  55.999  2.1181  51.169  2.5241  74.823  1.4154 71.518  1.7647 3.304581       2.262187  
1 1 1 4   12 4  o 237.487 1.5528 565.459 5.1670  578.991 9.6634  549.909 11.105  240.559 2.0085 234.415 2.3686 6.143417       3.105566  
1 1 1 4   12 5  o 159.691 1.7909 255.225 4.0440  261.432 8.1492  249.110 8.0275  161.619 2.5211 157.763 2.5442 3.855835       3.581748  
1 1 1 4   12 6  o 75.997  1.5316 57.855  1.6357  58.760  3.0886  56.836  3.4771  76.633  2.0152 75.362  2.3069 1.271339       3.063133  
1 1 1 4   12 7  o 73.293  1.2861 53.498  1.3032  51.767  2.2986  55.764  3.0095  71.934  1.5977 74.651  2.0157 -2.716606      2.572115  
1 1 1 4   12 8  f 53.714  2.0942 28.911  1.5736  29.012  2.9038  28.792  3.4351  53.824  2.6975 53.604  3.2041 0.2198944      4.188421  
1 1 1 4   12 9  o 182.984 1.7218 334.547 4.4093  326.263 8.0774  344.506 9.7094  180.516 2.2373 185.452 2.6178 -4.935959      3.443583  
1 1 1 4   12 10 o 59.167  1.4257 34.894  1.0896  34.387  1.7433  35.739  2.9058  58.617  1.4870 59.716  2.4330 -1.099613      2.851454  
1 1 1 4   12 11 o 24.784  1.3774 6.1906  0.4588  6.3688  0.7832  5.9385  1.1080  25.224  1.5524 24.344  2.2758 0.8806362      2.754865  
1 1 1 4   12 12 o 53.843  1.5888 28.704  1.1812  26.272  2.0491  32.015  2.7886  51.199  2.0011 56.486  2.4684 -5.287128      3.177657  
1 1 1 4   12 13 o 43.899  1.4185 19.404  0.8575  20.011  1.5305  18.629  1.9500  44.698  1.7121 43.100  2.2622 1.597202       2.836994  
1 1 1 4   12 14 o 76.558  2.0866 58.990  2.2257  59.995  4.0731  57.778  4.9073  77.314  2.6341 75.801  3.2369 1.512428       4.173296  
1 1 1 4   12 15 o 88.818  1.9023 79.825  2.2060  76.621  5.6446  81.881  3.6214  87.258  3.2344 90.379  2.0034 -3.120598      3.804631  
1 1 1 4   12 16 f 70.278  2.0338 49.649  1.9833  50.170  4.4827  49.235  3.5570  70.560  3.1765 69.996  2.5409 0.5648193      4.067663  
1 1 1 4   12 17 o 44.304  1.5282 19.675  0.9534  18.966  1.7927  20.480  2.0366  43.462  2.0624 45.145  2.2556 -1.683685      3.056344  
1 1 1 4   12 18 o 64.418  3.5898 45.126  2.8856  34.916  7.2997  51.801  4.7720  57.436  6.3546 71.399  3.3418 -13.96270      7.179700  
1 1 1 4   12 19 o 89.411  3.7841 85.616  4.7123  80.093  10.164  90.391  8.7853  86.112  5.9016 92.711  4.7380 -6.598854      7.568225  
1 1 1 4   12 20 o 34.238  1.6148 12.023  0.7382  11.466  1.7996  12.410  1.2515  33.442  2.6907 35.034  1.7861 -1.592468      3.229523  
1 1 1 4   12 21 o 36.244  2.1077 13.861  1.0427  13.010  2.3939  14.517  1.8474  34.991  3.4207 37.497  2.4634 -2.506073      4.215405  
1 1 1 4   12 22 o 17.512  1.9177 3.5183  0.4170  2.1937  0.9387  4.5770  0.7503  13.905  3.3993 21.120  1.7763 -7.215535      3.835419  
1 1 1 4   12 23 o 16.977  1.9382 3.1895  0.4308  3.0785  1.0248  3.2700  0.7432  16.335  3.2522 17.618  2.1093 -1.282442      3.876338  
1 1 1 4   12 24 o 5.4082  1.5912 0.1489  0.1801  0.0029  0.5738  0.2157  0.2626  5.7875  2.5508 5.0289  1.9030 0.7586551      3.182432  
1 1 1 4   12 25 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 4   13 0  f 37.864  1.5839 14.491  0.8362  16.656  1.6292  12.208  1.7181  40.801  1.9965 34.927  2.4596 5.874283       3.167885  
1 1 1 4   13 1  o 224.580 1.5822 504.521 5.0234  494.613 9.8453  514.842 10.257  222.331 2.2141 226.829 2.2609 -4.498047      3.164471  
1 1 1 4   13 2  o 285.916 1.7942 819.520 7.1635  833.469 13.200  802.968 15.664  288.603 2.2869 283.230 2.7652 5.373322       3.588387  
1 1 1 4   13 3  o 175.804 1.7078 309.757 4.1770  313.676 7.5977  304.970 9.2777  177.055 2.1456 174.553 2.6576 2.502655       3.415569  
1 1 1 4   13 4  o 289.505 2.8896 837.180 11.291  856.282 27.596  823.953 19.110  292.181 4.7225 286.830 3.3313 5.351196       5.779214  
1 1 1 4   13 5  o 295.917 2.0360 880.431 7.9642  894.776 13.223  858.707 20.025  299.029 2.2110 292.805 3.4195 6.224060       4.072042  
1 1 1 4   13 6  o 159.477 1.7006 254.364 3.7531  252.918 6.6893  256.212 8.5504  158.978 2.1039 159.975 2.6724 -0.9973450     3.401184  
1 1 1 4   13 7  o 182.165 2.8135 331.810 6.8934  327.892 11.618  337.525 16.950  180.927 3.2108 183.402 4.6211 -2.474747      5.627045  
1 1 1 4   13 8  o 40.884  1.3311 16.847  0.7569  17.980  1.4049  15.524  1.6410  42.389  1.6571 39.379  2.0836 3.009792       2.662192  
1 1 1 4   13 9  o 137.035 2.0858 188.057 4.0353  193.973 8.4225  182.616 7.7468  139.093 3.0276 134.977 2.8697 4.115372       4.171524  
1 1 1 4   13 10 f 119.935 1.7837 143.598 2.9470  139.579 5.1611  148.947 6.8694  118.026 2.1864 121.843 2.8190 -3.816360      3.567484  
1 1 1 4   13 11 o 89.919  1.8249 81.198  2.2314  81.809  3.8536  80.358  5.3010  90.361  2.1323 89.476  2.9622 0.8849182      3.649884  
1 1 1 4   13 12 o 33.674  1.3904 11.472  0.6464  12.314  1.1799  10.451  1.4296  35.064  1.6825 32.285  2.2140 2.779247       2.780806  
1 1 1 4   13 13 o 116.835 1.6965 135.567 2.7281  127.026 4.7231  147.247 6.4588  112.566 2.0979 121.103 2.6666 -8.536835      3.392980  
1 1 1 4   13 14 o 104.543 2.5863 109.800 3.6860  108.030 6.3477  112.252 8.7905  103.660 3.0618 105.427 4.1690 -1.766937      5.172552  
1 1 1 4   13 15 o 123.122 2.3818 152.672 4.1459  155.480 8.2423  149.830 8.3419  124.274 3.3162 121.970 3.4197 2.304611       4.763530  
1 1 1 4   13 16 o 130.985 2.7438 172.842 5.0123  165.553 9.0332  181.927 11.260  128.032 3.5277 133.938 4.2036 -5.905762      5.487700  
1 1 1 4   13 17 o 66.239  2.0830 44.656  1.9150  40.831  4.1650  47.911  3.5447  63.516  3.2787 68.962  2.5700 -5.445469      4.165940  
1 1 1 4   13 18 o 56.447  2.3799 31.192  1.8111  25.380  2.9453  40.472  4.7030  50.014  2.9445 62.879  3.7397 -12.86509      4.759773  
1 1 1 4   13 19 o 14.781  1.9893 2.4799  0.3538  1.5841  0.9526  3.0092  0.5629  12.273  3.6302 17.288  1.6279 -5.014653      3.978503  
1 1 1 4   13 20 f 17.848  1.8574 3.3719  0.4419  2.7790  0.9512  3.8863  0.8255  16.146  3.0566 19.550  2.1111 -3.403564      3.714827  
1 1 1 4   13 21 o 43.057  6.9458 30.112  4.1434  29.852  9.6421  30.308  7.2654  39.065  11.548 47.050  7.7210 -7.984608      13.89153  
1 1 1 4   13 22 o 32.016  1.8621 11.102  0.8125  8.8312  1.7359  13.100  1.5274  28.563  3.0387 35.468  2.1532 -6.904701      3.724221  
1 1 1 4   13 23 o 29.089  2.9158 10.566  1.0800  9.5587  2.5691  11.297  1.8632  26.444  5.0388 31.733  2.9358 -5.289484      5.831627  
1 1 1 4   13 24 o 13.074  2.0642 2.0739  0.3611  2.3291  0.8745  1.8944  0.6152  13.439  3.2783 12.710  2.5094 0.7294044      4.128476  
1 1 1 4   13 25 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 4   14 0  o 156.683 1.6558 245.520 3.6625  241.366 7.0488  250.012 7.6238  155.308 2.2693 158.058 2.4117 -2.750244      3.311520  
1 1 1 4   14 1  o 206.100 1.5907 425.198 4.6320  431.289 9.0879  418.866 9.4470  207.610 2.1887 204.591 2.3088 3.019012       3.181321  
1 1 1 4   14 2  o 215.101 1.8559 461.889 5.5885  448.644 10.236  477.816 12.308  211.729 2.4173 218.474 2.8168 -6.744476      3.711836  
1 1 1 4   14 3  o 176.583 1.9557 310.370 4.7579  299.055 8.3141  325.509 11.124  172.864 2.4048 180.302 3.0847 -7.437973      3.911360  
1 1 1 4   14 4  o 154.971 2.1782 242.406 4.3841  248.810 7.1528  232.264 11.326  157.682 2.2681 152.260 3.7194 5.422546       4.356390  
1 1 1 4   14 5  o 61.403  1.7582 37.773  1.4594  37.940  2.4923  37.538  3.5215  61.576  2.0238 61.230  2.8757 0.3463745      3.516417  
1 1 1 4   14 6  o 141.980 2.3281 200.911 4.1543  198.288 6.4733  205.609 11.596  140.756 2.2995 143.204 4.0488 -2.448364      4.656250  
1 1 1 4   14 7  o 215.698 2.5062 465.553 6.7654  463.203 10.530  469.777 18.923  215.086 2.4479 216.309 4.3739 -1.223282      5.012347  
1 1 1 4   14 8  o 58.600  1.3306 34.373  1.0709  34.393  1.8803  34.347  2.4880  58.627  1.6036 58.573  2.1238 0.5385208E-01  2.661199  
1 1 1 4   14 9  o 136.365 1.7908 186.164 3.4351  182.895 6.4487  189.891 7.3506  135.102 2.3866 137.627 2.6705 -2.524811      3.581527  
1 1 1 4   14 10 o 167.364 2.2436 280.067 5.1685  272.461 9.0389  290.225 12.070  164.809 2.7422 169.919 3.5517 -5.110260      4.487166  
1 1 1 4   14 11 o 79.629  2.3226 62.965  2.5125  59.035  4.2414  68.676  6.1636  76.683  2.7655 82.575  3.7322 -5.891426      4.645120  
1 1 1 4   14 12 o 76.511  2.3195 58.343  2.0990  57.305  3.1151  60.486  6.4352  75.613  2.0599 77.410  4.1566 -1.796509      4.638983  
1 1 1 4   14 13 o 168.694 2.0628 285.512 4.8558  281.881 8.8407  289.937 10.773  167.576 2.6378 169.811 3.1720 -2.234955      4.125523  
1 1 1 4   14 14 o 31.604  1.4179 10.080  0.6274  11.688  1.2531  8.4664  1.2566  34.153  1.8345 29.055  2.1624 5.097521       2.835732  
1 1 1 4   14 15 o 31.817  1.1523 10.062  0.5082  9.4751  0.8958  10.831  1.1745  30.759  1.4561 32.874  1.7863 -2.115232      2.304583  
1 1 1 4   14 16 o 44.138  1.4705 19.532  0.9142  19.242  1.7304  19.857  1.9383  43.799  1.9754 44.478  2.1789 -0.6795616     2.941055  
1 1 1 4   14 17 o 40.794  1.4171 16.707  0.8154  17.205  1.7158  16.255  1.5539  41.366  2.0740 40.222  1.9316 1.143745       2.834152  
1 1 1 4   14 18 o 22.666  1.3335 4.7653  0.3893  2.4573  0.6073  8.8878  1.0848  15.617  1.9444 29.714  1.8254 -14.09695      2.666986  
1 1 1 4   14 19 o 21.344  2.1408 5.1777  0.5347  3.2491  1.3172  6.4956  0.9001  17.320  3.8969 25.368  1.7740 -8.048368      4.281670  
1 1 1 4   14 20 o 13.654  1.4183 1.8973  0.2737  1.9827  0.5625  1.8164  0.5331  13.952  2.0159 13.357  1.9957 0.5952148      2.836630  
1 1 1 4   14 21 o 42.366  3.1014 20.510  1.7970  16.608  3.7940  24.021  3.4141  37.724  5.0286 47.007  3.6315 -9.282578      6.202785  
1 1 1 4   14 22 o 10.052  1.4900 1.1145  0.2080  0.6959  0.4437  1.4840  0.3915  8.0727  2.4964 12.030  1.6273 -3.957701      2.979921  
1 1 1 4   14 23 o 7.4572  1.9876 0.5119  0.2617  0.5656  0.7582  0.4837  0.3998  8.0438  3.1834 6.8706  2.3808 1.173163       3.975248  
1 1 1 4   14 24 o 18.073  3.1410 5.0752  0.7993  4.6759  1.8302  5.3847  1.4192  16.162  5.0844 19.985  3.6893 -3.822670      6.281921  
1 1 1 4   15 0  o 137.341 2.4522 187.574 4.4710  182.397 7.3600  195.586 11.390  134.986 2.7262 139.695 4.0769 -4.708328      4.904404  
1 1 1 4   15 1  o 192.352 1.5006 370.155 4.0459  369.383 7.5088  371.057 8.7728  192.144 1.9539 192.561 2.2779 -0.4170380     3.001148  
1 1 1 4   15 2  o 71.793  1.3059 51.728  1.2765  52.603  2.2163  50.539  3.0106  72.517  1.5281 71.070  2.1180 1.447090       2.611755  
1 1 1 4   15 3  o 207.234 2.4482 431.426 6.4024  434.810 10.082  425.538 17.543  208.437 2.4184 206.030 4.2575 2.407501       4.896412  
1 1 1 4   15 4  o 155.711 2.0829 243.989 4.1136  247.339 6.5211  238.266 11.142  157.218 2.0739 154.204 3.6129 3.014389       4.165794  
1 1 1 4   15 5  o 159.168 8.6363 261.955 7.2582  262.953 8.4007  255.614 53.371  162.071 2.5917 156.266 17.077 5.805283       17.27254  
1 1 1 4   15 6  o 264.726 2.5980 700.875 8.6851  696.460 13.623  708.642 23.960  263.744 2.5827 265.708 4.5087 -1.964447      5.196053  
1 1 1 4   15 7  o 148.675 2.0062 222.296 3.8716  224.948 6.2815  218.034 10.091  149.902 2.0952 147.449 3.4220 2.453491       4.012474  
1 1 1 4   15 8  o 64.796  2.3892 41.311  2.0631  38.164  3.3675  46.288  5.3260  61.710  2.7285 67.882  3.9230 -6.172329      4.778494  
1 1 1 4   15 9  o 86.621  1.6679 75.162  1.9932  74.868  3.5288  75.543  4.5801  86.452  2.0409 86.791  2.6386 -0.3387070     3.335794  
1 1 1 4   15 10 o 68.617  1.6637 47.129  1.6017  46.367  2.9712  48.020  3.4750  68.027  2.1838 69.208  2.5105 -1.180717      3.327441  
1 1 1 4   15 11 o 52.264  1.7255 27.148  1.2349  25.691  2.1204  29.180  2.9571  50.624  2.0943 53.905  2.7429 -3.280659      3.451036  
1 1 1 4   15 12 o 88.717  1.9984 76.782  2.1341  72.200  3.1671  86.246  6.5427  84.888  1.8655 92.546  3.5348 -7.657974      3.996895  
1 1 1 4   15 13 o 127.451 1.6316 162.936 2.9374  161.488 6.0223  164.314 5.7345  126.888 2.3731 128.015 2.2398 -1.126579      3.263154  
1 1 1 4   15 14 o 63.483  2.4875 40.581  2.1265  40.471  3.6032  40.740  5.1889  63.461  2.8389 63.506  4.0854 -0.4444122E-01 4.974918  
1 1 1 4   15 15 o 116.682 1.8445 136.879 3.0319  137.748 5.7850  135.922 6.3709  117.101 2.4701 116.262 2.7399 0.8392334      3.688942  
1 1 1 4   15 16 o 24.555  1.5175 6.0160  0.5105  6.3054  1.2120  5.8054  0.8820  25.049  2.4192 24.061  1.8328 0.9887466      3.035077  
1 1 1 4   15 17 o 56.612  1.5854 32.290  1.2599  32.001  2.7013  32.542  2.3611  56.346  2.3971 56.877  2.0756 -0.5304031     3.170815  
1 1 1 4   15 18 o 91.103  4.3555 90.353  5.3292  84.777  12.633  94.421  9.2180  87.374  7.2290 94.831  4.8602 -7.457558      8.710913  
1 1 1 4   15 19 o 106.899 5.8595 145.977 5.3637  116.755 20.537  156.307 7.2598  90.527  11.343 123.271 2.9446 -32.74413      11.71892  
1 1 1 4   15 20 o 83.112  6.2314 93.115  6.3446  83.314  16.256  99.389  10.406  72.927  11.145 93.297  5.5768 -20.36941      12.46275  
1 1 1 4   15 21 o 10.043  1.8764 1.0962  0.2699  1.0298  0.5901  1.1523  0.4975  9.7610  2.8477 10.325  2.4442 -0.5641718     3.752774  
1 1 1 4   15 22 o 24.794  2.1309 6.8864  0.7030  5.7847  1.6180  7.7328  1.2430  22.538  3.5894 27.049  2.2977 -4.511229      4.261848  
1 1 1 4   15 23 o 13.409  1.7538 1.9535  0.3081  2.4000  0.7935  1.6701  0.5036  14.328  2.8703 12.490  2.0161 1.838775       3.507546  
1 1 1 4   15 24 o 5.6139  1.4361 0.3039  0.1307  0.2948  0.4241  0.3079  0.1888  5.9166  2.3677 5.3112  1.6257 0.6053882      2.872132  
1 1 1 4   16 0  o 66.029  1.9648 43.585  1.8322  41.598  3.5227  45.740  3.8180  64.463  2.7324 67.594  2.8242 -3.131134      3.929605  
1 1 1 4   16 1  o 99.236  2.8354 98.745  3.9733  100.304 7.7481  97.104  8.1553  100.048 3.8722 98.424  4.1429 1.623566       5.670803  
1 1 1 4   16 2  o 67.047  1.3827 45.610  1.1000  46.878  1.6596  43.116  3.2627  68.460  1.2121 65.633  2.4856 2.827232       2.765353  
1 1 1 4   16 3  f 190.581 1.9652 364.079 4.8402  365.379 7.7932  361.948 12.774  191.085 2.0392 190.078 3.3601 1.007675       3.930456  
1 1 1 4   16 4  o 244.137 2.5332 597.134 7.7578  596.826 12.117  597.682 21.564  244.180 2.4811 244.095 4.4172 0.8518982E-01  5.066333  
1 1 1 4   16 5  o 90.653  2.1415 82.972  2.4421  84.730  3.8514  79.927  6.6736  92.013  2.0928 89.292  3.7370 2.721031       4.283094  
1 1 1 4   16 6  o 237.700 2.2933 566.680 6.9005  567.300 10.875  565.604 18.882  238.030 2.2843 237.369 3.9774 0.6606598      4.586658  
1 1 1 4   16 7  o 54.815  1.4187 29.812  1.0595  31.767  2.5645  28.436  1.8054  56.324  2.2766 53.305  1.6935 3.018696       2.837377  
1 1 1 4   16 8  f 179.350 1.9146 322.853 4.8296  317.351 10.216  327.787 9.1600  177.868 2.8718 180.831 2.5328 -2.962921      3.829113  
1 1 1 4   16 9  o 120.902 1.5926 146.194 2.6982  142.925 4.9706  150.075 5.9020  119.445 2.0807 122.359 2.4117 -2.913849      3.185256  
1 1 1 4   16 10 o 126.395 2.0049 160.342 3.5681  161.457 7.5607  159.346 6.7567  126.784 2.9817 126.006 2.6811 0.7778397      4.009885  
1 1 1 4   16 11 o 87.201  1.7006 75.825  2.0438  79.761  4.7775  72.882  3.5718  89.134  2.6799 85.269  2.0945 3.865105       3.401287  
1 1 1 4   16 12 o 75.200  1.8939 56.819  2.0071  57.670  3.8489  55.891  4.1941  75.805  2.5387 74.596  2.8112 1.209045       3.787872  
1 1 1 4   16 13 o 52.501  1.5133 27.622  1.0953  27.525  1.9362  27.749  2.5219  52.412  1.8471 52.589  2.3977 -0.1774139     3.026645  
1 1 1 4   16 14 o 79.717  1.5995 63.735  1.7970  63.508  3.4255  63.986  3.7799  79.580  2.1522 79.855  2.3667 -0.2756119     3.198981  
1 1 1 4   16 15 o 107.854 3.0224 118.334 4.4380  120.134 7.7089  115.891 10.459  109.067 3.5340 106.641 4.9040 2.426109       6.044730  
1 1 1 4   16 16 o 136.043 2.6623 187.726 5.1113  185.453 9.8170  190.194 10.663  135.255 3.6291 136.831 3.8964 -1.576569      5.324684  
1 1 1 4   16 17 o 111.314 3.5357 128.702 5.5434  132.836 10.685  124.245 11.520  113.398 4.7113 109.230 5.2734 4.168716       7.071387  
1 1 1 4   16 18 o 30.493  1.6429 9.5107  0.6293  9.0575  1.7127  9.7739  0.9948  29.814  2.8724 31.172  1.5957 -1.358212      3.285882  
1 1 1 4   16 19 o 21.451  1.8400 4.7629  0.5363  4.3498  1.2362  5.0794  0.9472  20.537  3.0097 22.365  2.1176 -1.827734      3.679986  
1 1 1 4   16 20 o 26.294  1.7880 7.1957  0.6323  6.7430  1.5050  7.5236  1.0904  25.427  2.9595 27.162  2.0072 -1.735302      3.575977  
1 1 1 4   16 21 o 8.5678  1.9283 0.7315  0.2494  1.0690  0.6542  0.5236  0.4031  9.9200  3.0237 7.2157  2.3937 2.704311       3.856504  
1 1 1 4   16 22 o 17.833  2.2783 3.4578  0.5461  2.2499  0.9158  5.2421  1.3528  13.916  3.3301 21.749  3.1101 -7.832890      4.556552  
1 1 1 4   16 23 o 8.2890  1.8164 0.7814  0.2318  0.6647  0.6123  0.8525  0.3731  7.8978  2.9238 8.6803  2.1560 -0.7825565     3.632776  
1 1 1 4   16 24 o 17.166  6.3170 8.8799  2.8515  8.8799  2.8515  ?       ?       17.166  6.3170 ?       ?      ?              ?         
1 1 1 4   17 0  o 100.634 2.8317 101.488 4.0141  100.701 7.6164  102.366 8.4869  100.234 3.7993 101.033 4.2000 -0.7992706     5.663483  
1 1 1 4   17 1  o 93.975  1.9599 88.731  2.4751  90.123  4.2037  86.738  6.0188  94.895  2.2149 93.054  3.2341 1.840988       3.919814  
1 1 1 4   17 2  o 101.963 2.2857 105.608 2.6115  107.979 3.7926  100.364 8.3857  103.885 1.8254 100.040 4.1912 3.845207       4.571425  
1 1 1 4   17 3  o 218.431 2.4505 482.921 6.5228  493.947 10.021  462.362 18.684  222.159 2.2554 214.703 4.3511 7.456436       4.900966  
1 1 1 4   17 4  o 175.255 9.6992 317.664 7.7847  317.690 8.8199  317.469 66.328  178.138 2.4756 172.372 19.240 5.765305       19.39838  
1 1 1 4   17 5  o 149.295 1.9812 224.113 3.8401  226.719 6.2313  219.929 10.007  150.494 2.0703 148.096 3.3786 2.397690       3.962474  
1 1 1 4   17 6  o 62.124  1.4187 38.621  1.2273  38.511  2.2265  38.757  2.7348  62.032  1.7946 62.217  2.1978 -0.1850128     2.837443  
1 1 1 4   17 7  o 229.988 2.7064 531.585 8.8018  533.633 17.500  529.512 17.708  230.443 3.7971 229.533 3.8574 0.9094849      5.412747  
1 1 1 4   17 8  o 86.063  1.4934 73.201  1.6378  70.435  2.5660  78.081  4.5274  83.884  1.5295 88.242  2.5654 -4.357521      2.986699  
1 1 1 4   17 9  o 153.864 2.0841 237.963 4.5008  242.908 8.4684  232.353 9.6066  155.614 2.7210 152.114 3.1577 3.499710       4.168291  
1 1 1 4   17 10 o 76.174  1.5662 58.015  1.6728  56.003  3.0787  60.410  3.6633  74.746  2.0594 77.603  2.3603 -2.856705      3.132424  
1 1 1 4   17 11 o 130.235 1.8339 168.868 3.2708  161.068 5.6289  179.687 7.8077  126.739 2.2207 133.731 2.9192 -6.992020      3.667815  
1 1 1 4   17 12 o 126.756 1.9356 160.536 3.1044  158.460 4.8689  164.188 8.5660  125.756 1.9358 127.755 3.3525 -1.999466      3.871268  
1 1 1 4   17 13 o 193.113 2.1601 373.311 5.7014  363.476 9.8327  386.883 13.570  190.258 2.5840 195.967 3.4622 -5.709839      4.320234  
1 1 1 4   17 14 o 150.198 1.7885 226.465 3.7821  224.095 7.1497  229.128 8.0296  149.399 2.3928 150.997 2.6589 -1.597473      3.577030  
1 1 1 4   17 15 o 62.926  1.7348 39.568  1.4951  38.325  2.5846  41.272  3.5468  61.802  2.0911 64.051  2.7687 -2.249477      3.469616  
1 1 1 4   17 16 o 49.994  1.6381 25.105  1.1511  24.307  2.1438  26.029  2.4857  49.158  2.1805 50.830  2.4451 -1.672661      3.276198  
1 1 1 4   17 17 o 34.022  1.6720 11.669  0.8009  12.212  1.7156  11.193  1.5021  34.748  2.4687 33.297  2.2557 1.450912       3.344002  
1 1 1 4   17 18 o 41.491  1.8758 17.576  1.0840  17.171  2.3881  17.913  1.9850  40.972  2.9143 42.009  2.3626 -1.037251      3.751670  
1 1 1 4   17 19 o 40.081  2.3398 17.289  1.1825  14.506  3.0329  19.067  1.9383  36.911  4.1084 43.251  2.2407 -6.339725      4.679672  
1 1 1 4   17 20 o 7.8363  1.5493 0.6122  0.1910  0.2546  0.3503  1.0408  0.4200  5.7993  2.1970 9.8732  2.1851 -4.073887      3.098652  
1 1 1 4   17 21 o 9.8840  1.6378 1.0702  0.2547  0.3136  0.5538  1.7144  0.4715  6.8607  2.7190 12.907  1.8267 -6.046499      3.275573  
1 1 1 4   17 22 o 5.9889  1.7129 0.2227  0.1899  0.2800  0.6216  0.1974  0.2735  6.9089  2.8268 5.0689  1.9352 1.839989       3.425714  
1 1 1 4   17 23 o 13.671  2.1623 2.2967  0.3957  2.3800  0.9538  2.2376  0.6762  13.466  3.5071 13.876  2.5302 -0.4104519     4.324550  
1 1 1 4   17 24 o 8.7005  2.7736 0.9963  0.5431  0.9963  0.5431  ?       ?       8.7005  2.7736 ?       ?      ?              ?         
1 1 1 4   18 0  o 72.527  2.1118 52.512  2.1135  51.410  3.7235  53.959  4.8880  71.662  2.5980 73.392  3.3301 -1.729942      4.223618  
1 1 1 4   18 1  o 52.104  2.2236 27.159  1.6337  26.475  3.1061  27.918  3.4461  51.416  3.0206 52.792  3.2639 -1.375824      4.447109  
1 1 1 4   18 2  o 218.619 2.8911 480.466 8.8532  494.085 16.566  464.833 19.015  222.008 3.7310 215.230 4.4174 6.778046       5.782169  
1 1 1 4   18 3  o 67.734  1.2362 45.635  1.0328  45.001  1.5828  46.826  2.9719  67.073  1.1799 68.395  2.1726 -1.322128      2.472301  
1 1 1 4   18 4  o 235.254 2.3068 554.435 6.7294  553.359 10.401  556.408 19.062  235.095 2.2122 235.412 4.0486 -0.3165283     4.613556  
1 1 1 4   18 5  o 64.406  1.4611 41.316  1.2738  40.317  2.1602  42.752  3.1044  63.472  1.7016 65.339  2.3757 -1.866108      2.922213  
1 1 1 4   18 6  o 174.055 2.5861 302.516 5.6136  298.201 8.6869  310.400 15.868  172.508 2.5178 175.602 4.5181 -3.094086      5.172266  
1 1 1 4   18 7  o 82.754  1.4388 68.182  1.5510  66.821  2.5004  70.404  4.0846  81.704  1.5301 83.804  2.4370 -2.099892      2.877561  
1 1 1 4   18 8  o 52.195  1.6082 27.520  1.1654  29.543  2.1581  25.145  2.5335  54.311  1.9868 50.080  2.5295 4.230400       3.216430  
1 1 1 4   18 9  o 94.483  1.5446 89.520  2.0409  89.216  4.4609  89.776  3.7622  94.314  2.3649 94.651  1.9874 -0.3370895     3.089124  
1 1 1 4   18 10 o 94.168  1.1017 88.814  1.4656  87.969  3.0000  89.620  2.8656  93.727  1.6004 94.609  1.5145 -0.8822632     2.203377  
1 1 1 4   18 11 o 39.496  1.4212 15.637  0.7880  15.664  1.4739  15.605  1.6933  39.540  1.8638 39.452  2.1460 0.8727264E-01  2.842408  
1 1 1 4   18 12 o 17.606  1.4124 3.0731  0.3475  2.7271  0.6222  3.5108  0.7871  16.497  1.8859 18.714  2.1030 -2.216274      2.824733  
1 1 1 4   18 13 o 57.354  1.7510 32.962  1.3777  32.635  2.4053  33.400  3.2248  57.051  2.1080 57.658  2.7965 -0.6066017     3.502042  
1 1 1 4   18 14 o 84.301  1.8409 69.870  1.9877  65.477  3.1085  77.660  5.5128  80.805  1.9235 87.797  3.1395 -6.992538      3.681878  
1 1 1 4   18 15 o 99.531  3.1929 101.364 4.4404  93.680  9.4493  108.176 8.3770  95.786  4.9325 103.275 4.0557 -7.489830      6.385762  
1 1 1 4   18 16 o 36.538  1.3284 13.429  0.6854  12.672  1.3773  14.179  1.3643  35.506  1.9396 37.569  1.8157 -2.063614      2.656789  
1 1 1 4   18 17 o 38.221  1.9730 14.858  1.0650  15.363  2.0982  14.337  2.1628  38.902  2.6968 37.540  2.8807 1.361217       3.945979  
1 1 1 4   18 18 o 14.017  2.0199 2.1295  0.3864  1.4602  0.8413  2.6981  0.7147  11.731  3.3932 16.302  2.1922 -4.570736      4.039720  
1 1 1 4   18 19 o 30.935  1.6310 9.8444  0.6989  9.4926  1.5600  10.130  1.2662  30.341  2.5707 31.529  2.0079 -1.188307      3.261947  
1 1 1 4   18 20 o 14.216  1.8160 2.1258  0.3488  2.2809  0.8069  2.0077  0.6144  14.486  2.8876 13.946  2.2029 0.5398550      3.631959  
1 1 1 4   18 21 o 6.7057  1.7437 0.3933  0.2161  0.3326  0.4988  0.4397  0.3814  6.6883  2.5987 6.7232  2.3258 -0.3493547E-01 3.487489  
1 1 1 4   18 22 o 14.112  2.1241 2.3319  0.3928  2.1177  0.9993  2.4706  0.6471  13.018  3.6767 15.205  2.1281 -2.186275      4.248176  
1 1 1 4   18 23 o 5.9096  1.4651 0.3197  0.1650  0.0625  0.3344  0.5701  0.3256  4.7349  2.0145 7.0844  2.1279 -2.349540      2.930210  
1 1 1 4   18 24 o 6.4514  2.5636 0.4655  0.4935  0.4655  0.4935  ?       ?       6.4514  2.5636 ?       ?      ?              ?         
1 1 1 4   19 0  o 266.453 3.0884 709.696 11.572  659.308 21.433  768.823 25.151  256.269 4.1818 276.638 4.5458 -20.36865      6.176717  
1 1 1 4   19 1  o 67.888  5.0626 47.282  4.1539  48.718  6.3668  44.587  11.952  69.629  4.5720 66.147  9.0341 3.481590       10.12515  
1 1 1 4   19 2  o 102.223 2.3027 106.222 3.2014  114.726 5.6820  95.247  7.3328  107.019 2.6547 97.427  3.7632 9.591667       4.605351  
1 1 1 4   19 3  o 155.389 2.5415 242.444 4.8411  242.955 7.4224  241.486 13.920  155.762 2.3826 155.016 4.4899 0.7456970      5.082902  
1 1 1 4   19 4  o 66.092  2.2535 42.666  1.4738  41.436  1.9821  46.233  5.7466  64.350  1.5401 67.834  4.2357 -3.484016      4.507020  
1 1 1 4   19 5  f 126.927 8.6494 175.917 5.3749  178.449 6.1797  159.011 41.276  133.467 2.3151 120.387 17.143 13.07969       17.29873  
1 1 1 4   19 6  o 40.455  1.6788 16.374  0.8149  16.312  1.2267  16.496  2.4278  40.370  1.5193 40.541  2.9943 -0.1712685     3.357673  
1 1 1 4   19 7  o 73.863  1.1013 54.651  1.1477  55.690  2.2240  53.543  2.3715  74.592  1.4908 73.134  1.6214 1.457710       2.202540  
1 1 1 4   19 8  o 76.834  1.4552 59.038  1.5665  57.711  2.8833  60.616  3.4298  75.902  1.8994 77.766  2.2052 -1.863899      2.910442  
1 1 1 4   19 9  o 128.995 1.7171 167.803 2.9882  171.928 5.1229  162.029 7.1709  130.982 1.9556 127.009 2.8230 3.973038       3.434191  
1 1 1 4   19 10 o 83.359  1.5766 69.276  1.7589  71.803  4.3979  67.592  2.9312  84.576  2.5999 82.141  1.7843 2.435081       3.153286  
1 1 1 4   19 11 o 73.249  1.9165 53.267  1.9454  48.919  3.4086  59.049  4.5321  69.832  2.4405 76.666  2.9557 -6.833603      3.833095  
1 1 1 4   19 12 f 7.5436  1.3826 0.4714  0.1973  1.0162  0.2923  -0.6601 0.6070  10.074  1.4505 5.0129  2.3542 5.061413       2.765130  
1 1 1 4   19 13 o 111.660 1.8098 124.963 2.7690  123.410 4.8192  127.061 6.5088  110.914 2.1725 112.406 2.8952 -1.491356      3.619697  
1 1 1 4   19 14 o 53.849  1.6909 29.125  1.2012  29.110  1.9790  29.149  3.0564  53.881  1.8364 53.817  2.8397 0.6373596E-01  3.381732  
1 1 1 4   19 15 o 66.895  2.1255 45.109  1.9839  44.243  3.6046  46.169  4.4125  66.242  2.7208 67.547  3.2662 -1.304779      4.250969  
1 1 1 4   19 16 o 63.716  2.4251 41.330  2.1842  39.495  4.3229  43.204  4.4148  62.272  3.4710 65.159  3.3877 -2.886696      4.850185  
1 1 1 4   19 17 o 41.944  1.5125 17.783  0.8789  17.733  1.9869  17.822  1.5762  41.841  2.3743 42.047  1.8744 -0.2064667     3.025023  
1 1 1 4   19 18 o 48.696  3.6484 26.203  2.0497  24.599  6.1458  27.006  3.0753  46.213  6.6495 51.180  3.0044 -4.967323      7.296733  
1 1 1 4   19 19 f 31.158  2.1388 10.284  0.8679  9.3060  2.1682  10.937  1.4471  29.610  3.6612 32.706  2.2123 -3.096092      4.277678  
1 1 1 4   19 20 o 22.255  1.9006 5.0010  0.5333  6.0506  1.5450  4.4477  0.8145  23.707  3.2585 20.804  1.9575 2.902742       3.801244  
1 1 1 4   19 21 o 11.260  2.0450 1.4257  0.3317  1.8417  0.7022  1.0532  0.6287  12.809  2.8173 9.7118  2.9649 3.097204       4.090006  
1 1 1 4   19 22 o 6.9222  1.6660 0.4632  0.2120  0.1421  0.4421  0.7591  0.4072  5.6469  2.3547 8.1976  2.3573 -2.550711      3.331922  
1 1 1 4   19 23 o 11.696  2.0067 1.6215  0.3149  2.5965  0.8405  1.0373  0.5036  14.226  3.0428 9.1661  2.6169 5.059451       4.013306  
1 1 1 4   20 0  o 6.4238  1.7448 -0.0358 0.2582  -0.6458 0.4672  0.7181  0.5773  4.1667  1.9930 8.6810  2.8646 -4.514232      3.489677  
1 1 1 4   20 1  f 84.594  5.7558 74.242  4.1645  69.981  18.267  75.500  5.3943  82.402  11.084 86.786  3.1078 -4.384552      11.51156  
1 1 1 4   20 2  o 105.858 7.3720 113.484 5.1064  117.917 30.570  112.596 6.1305  105.723 14.458 105.995 2.8919 -0.2720490     14.74397  
1 1 1 4   20 3  o 188.938 2.5463 357.760 6.7915  340.672 12.989  376.487 14.235  184.232 3.5251 193.643 3.6755 -9.411255      5.092651  
1 1 1 4   20 4  f 53.709  2.0217 29.015  1.0142  29.097  1.3459  28.765  4.1144  53.927  1.2479 53.491  3.8459 0.4358482      4.043318  
1 1 1 4   20 5  o 45.660  1.9066 19.860  0.8603  18.742  1.1478  23.203  3.4352  43.277  1.3261 48.043  3.5751 -4.765785      3.813151  
1 1 1 4   20 6  o 69.494  1.9157 46.378  1.5378  42.912  2.2096  54.311  5.0579  65.469  1.6875 73.519  3.4398 -8.049858      3.831453  
1 1 1 4   20 7  o 24.399  1.1193 5.9528  0.3744  5.9101  0.6531  6.0101  0.8772  24.301  1.3438 24.498  1.7904 -0.1971455     2.238580  
1 1 1 4   20 8  o 87.386  1.4766 77.146  1.5907  78.563  2.4631  74.562  4.4910  88.588  1.3902 86.185  2.6054 2.402695       2.953131  
1 1 1 4   20 9  o 167.353 1.9835 281.038 4.6204  278.948 8.3611  283.619 10.328  166.730 2.5074 167.975 3.0741 -1.245117      3.967005  
1 1 1 4   20 10 o 61.998  1.9381 37.865  1.5328  35.854  2.3940  41.445  4.2612  59.812  2.0013 64.183  3.3196 -4.371159      3.876150  
1 1 1 4   20 11 o 21.606  1.3954 4.5813  0.4075  4.1404  0.6762  5.2499  1.0256  20.332  1.6628 22.880  2.2414 -2.547712      2.790817  
1 1 1 4   20 12 o 63.105  1.8971 39.663  1.6364  37.848  2.8063  42.202  3.9254  61.425  2.2843 64.785  3.0295 -3.360260      3.794233  
1 1 1 4   20 13 o 64.898  1.9487 42.322  1.7869  40.859  3.4611  43.882  3.6941  63.745  2.7147 66.050  2.7964 -2.305004      3.897400  
1 1 1 4   20 14 f 112.721 2.1283 127.605 3.2976  125.217 5.7663  130.796 7.7023  111.600 2.5835 113.841 3.3829 -2.241478      4.256564  
1 1 1 4   20 15 o 63.851  2.7865 41.696  2.4715  40.756  5.4956  42.464  4.4915  63.052  4.3580 64.650  3.4738 -1.597050      5.573044  
1 1 1 4   20 16 o 25.510  1.4115 6.4964  0.5011  5.9713  0.8892  7.1747  1.1484  24.356  1.8253 26.664  2.1534 -2.307577      2.822970  
1 1 1 4   20 17 o 46.892  2.0897 22.500  1.3833  20.505  2.6794  24.629  2.8596  44.731  2.9951 49.054  2.9148 -4.322998      4.179302  
1 1 1 4   20 18 o 38.490  2.3762 15.627  1.2686  13.274  2.6601  17.772  2.4251  35.494  3.7473 41.486  2.9228 -5.991989      4.752356  
1 1 1 4   20 19 o 14.604  1.9369 2.2102  0.3250  2.4416  1.0231  2.1025  0.4763  14.824  3.5022 14.384  1.6557 0.4401760      3.873833  
1 1 1 4   20 20 o 9.0011  2.0353 0.7214  0.2694  1.5649  0.8160  0.3056  0.4022  11.784  3.3205 6.2180  2.3546 5.566223       4.070612  
1 1 1 4   20 21 o 5.4107  1.5108 0.1928  0.1678  0.2135  0.3809  0.1765  0.3000  5.6977  2.2559 5.1237  2.0103 0.5739822      3.021687  
1 1 1 4   20 22 o 10.095  2.0284 1.2038  0.2855  1.2739  0.8018  1.1651  0.4434  10.070  3.3757 10.120  2.2499 -0.5025673E-01 4.056747  
1 1 1 4   20 23 o 7.4589  1.7994 0.6718  0.2329  0.5265  0.5180  0.7905  0.4230  6.9024  2.6552 8.0155  2.4293 -1.113097      3.598784  
1 1 1 4   21 0  o 163.394 3.0461 268.561 7.0337  253.497 13.873  284.053 14.267  158.732 4.3700 168.055 4.2448 -9.323364      6.092236  
1 1 1 4   21 1  o 49.487  2.6893 24.626  1.8170  24.730  3.1574  24.487  4.2798  49.645  3.1800 49.330  4.3379 0.3157730      5.378650  
1 1 1 4   21 2  o 77.797  1.6445 60.614  1.8015  60.118  3.4109  61.168  3.8182  77.468  2.2015 78.126  2.4436 -0.6576233     3.289024  
1 1 1 4   21 3  o 63.990  1.7707 41.089  1.5987  39.963  3.2930  42.151  3.1071  63.130  2.6081 64.849  2.3957 -1.718857      3.541369  
1 1 1 4   21 4  f 104.479 2.2363 109.684 3.1168  109.962 5.2159  109.273 7.7449  104.727 2.4902 104.232 3.7152 0.4940796      4.472589  
1 1 1 4   21 5  o 101.195 2.0411 103.507 2.6144  105.605 4.1467  99.926  7.0751  102.680 2.0192 99.710  3.5479 2.970116       4.082232  
1 1 1 4   21 6  o 121.832 1.8851 148.354 2.9537  146.696 4.7099  151.143 7.9212  121.014 1.9460 122.649 3.2292 -1.635681      3.770236  
1 1 1 4   21 7  o 90.050  1.4141 81.546  1.6055  80.270  4.4020  82.278  2.5272  89.442  2.4608 90.658  1.3938 -1.215706      2.828148  
1 1 1 4   21 8  o 35.384  1.3169 12.670  0.6243  13.240  1.0668  11.866  1.5051  36.366  1.4668 34.403  2.1875 1.963512       2.633766  
1 1 1 4   21 9  o 41.883  1.1836 17.033  0.6327  15.582  0.9798  19.677  1.7861  39.457  1.2416 44.308  2.0155 -4.850975      2.367267  
1 1 1 4   21 10 o 141.899 1.5971 201.992 3.1359  201.157 7.1187  202.650 5.6050  141.590 2.5138 142.207 1.9707 -0.6168365     3.194220  
1 1 1 4   21 11 o 44.476  1.3258 19.637  0.8121  18.460  1.4091  21.238  1.9170  42.930  1.6412 46.023  2.0827 -3.093182      2.651579  
1 1 1 4   21 12 f 130.125 2.0182 170.362 3.7105  179.432 7.4417  161.343 7.4002  133.598 2.7851 126.652 2.9215 6.946602       4.036318  
1 1 1 4   21 13 o 93.777  2.0040 88.509  2.6575  90.237  5.3325  86.793  5.2975  94.693  2.8157 92.861  2.8524 1.831818       4.008023  
1 1 1 4   21 14 o 19.294  1.3215 3.7251  0.3548  3.6280  0.6378  3.8469  0.7997  19.019  1.6767 19.570  2.0432 -0.5512238     2.643063  
1 1 1 4   21 15 o 56.163  1.8335 31.826  1.4552  30.094  2.8371  33.651  2.9878  54.594  2.5983 57.733  2.5876 -3.139320      3.667009  
1 1 1 4   21 16 o 56.298  2.6619 32.408  2.0337  31.093  3.4540  34.291  4.9456  55.179  3.1298 57.417  4.3067 -2.237747      5.323889  
1 1 1 4   21 17 o 6.8209  1.4439 0.4729  0.1486  0.4239  0.2695  0.5331  0.3310  6.4414  1.9365 7.2005  2.1423 -0.7590690     2.887765  
1 1 1 4   21 18 o 30.010  2.1236 9.2945  0.8919  8.2060  1.6066  10.653  2.0051  28.112  2.8576 31.907  3.1421 -3.795429      4.247182  
1 1 1 4   21 19 o 22.502  1.8440 5.2968  0.5831  5.2048  1.2362  5.3789  1.1039  22.251  2.7777 22.752  2.4259 -0.5009174     3.687899  
1 1 1 4   21 20 o 20.718  1.9590 4.4978  0.5517  5.2996  1.3729  3.9592  0.9222  22.044  3.1140 19.392  2.3779 2.651793       3.918084  
1 1 1 4   21 21 o 16.137  2.6555 3.0588  0.5092  3.6406  1.6617  2.8018  0.7341  16.135  4.7995 16.140  2.2742 -0.5138397E-02 5.310991  
1 1 1 4   21 22 o 13.319  2.4434 2.4221  0.4830  1.7764  1.1473  2.8916  0.8340  11.107  4.0147 15.532  2.7860 -4.425358      4.886702  
1 1 1 4   21 23 o 9.8431  2.2657 1.3661  0.3396  1.6073  1.0167  1.2451  0.5098  9.8284  3.7371 9.8579  2.5627 -0.2955055E-01 4.531393  
1 1 1 4   22 0  o 76.536  1.9691 58.430  1.9927  57.190  3.2702  60.365  5.1013  75.550  2.1642 77.521  3.2903 -1.970871      3.938236  
1 1 1 4   22 1  o 55.409  1.5059 30.892  1.0589  30.265  2.8681  31.259  1.6787  54.935  2.6104 55.883  1.5020 -0.9478188     3.011718  
1 1 1 4   22 2  o 215.285 2.7082 465.500 8.2308  492.291 17.254  441.062 15.739  221.173 3.9006 209.397 3.7581 11.77654       5.416457  
1 1 1 4   22 3  o 137.960 3.1720 188.706 5.9270  211.046 14.744  173.688 9.9114  144.509 5.1013 131.410 3.7712 13.09915       6.343921  
1 1 1 4   22 4  o 39.401  2.2942 15.450  1.2660  13.815  2.2889  17.475  2.8331  37.096  3.0851 41.705  3.3965 -4.608959      4.588477  
1 1 1 4   22 5  o 28.838  1.3642 8.1501  0.4599  7.8246  0.6724  8.8547  1.4555  27.963  1.2024 29.714  2.4492 -1.750992      2.728386  
1 1 1 4   22 6  o 19.541  1.3025 3.6664  0.3363  3.1091  0.5335  4.6170  0.9099  17.621  1.5139 21.460  2.1200 -3.838888      2.605070  
1 1 1 4   22 7  o 88.547  0.9434 78.302  1.1691  76.384  2.1422  80.606  2.5739  87.362  1.2261 89.731  1.4342 -2.368355      1.886848  
1 1 1 4   22 8  o 146.432 1.9412 214.944 3.8561  212.979 6.5959  217.709 9.2834  145.728 2.2631 147.137 3.1547 -1.409470      3.882464  
1 1 1 4   22 9  o 80.153  1.3085 64.263  1.4294  63.736  2.4654  64.990  3.4016  79.785  1.5450 80.521  2.1122 -0.7367172     2.616990  
1 1 1 4   22 10 o 76.757  1.8603 59.707  1.8805  61.744  3.1281  56.636  4.7147  78.482  1.9929 75.031  3.1419 3.451279       3.720605  
1 1 1 4   22 11 f 152.511 2.3078 232.802 4.5886  228.502 7.4116  239.790 12.047  150.886 2.4560 154.136 3.9079 -3.250046      4.615594  
1 1 1 4   22 12 o 35.550  1.1595 12.745  0.5776  11.265  1.1884  14.144  1.1238  33.524  1.7725 37.576  1.4954 -4.051949      2.319074  
1 1 1 4   22 13 o 34.091  1.6705 11.227  0.7045  10.214  1.0595  13.237  2.1028  31.924  1.6594 36.259  2.8998 -4.335169      3.340979  
1 1 1 4   22 14 o 23.423  1.4712 5.5125  0.4865  5.6640  1.0152  5.3732  0.9341  23.728  2.1393 23.118  2.0202 0.6097202      2.942398  
1 1 1 4   22 15 o 21.617  1.5814 4.7110  0.4789  4.6407  0.8831  4.7943  1.0461  21.457  2.0579 21.777  2.4017 -0.3208885     3.162779  
1 1 1 4   22 16 o 50.469  2.3987 26.292  1.6820  26.955  3.0681  25.487  3.7232  51.337  2.9882 49.601  3.7531 1.735481       4.797452  
1 1 1 4   22 17 o 30.878  1.6094 9.6618  0.6933  9.2293  1.2498  10.201  1.5568  30.153  2.0724 31.604  2.4630 -1.450386      3.218895  
1 1 1 4   22 18 o 15.043  2.0204 2.3977  0.4060  2.3663  0.9556  2.4210  0.7060  14.723  3.3238 15.363  2.2977 -0.6397400     4.040708  
1 1 1 4   22 19 o 17.846  1.6430 3.3141  0.4137  3.2243  0.8506  3.3990  0.8056  17.582  2.4190 18.110  2.2242 -0.5278149     3.286075  
1 1 1 4   22 20 o 14.857  1.9810 2.4146  0.4063  1.9935  0.7516  2.9101  0.8842  13.297  2.9064 16.418  2.6928 -3.121374      3.962096  
1 1 1 4   22 21 o 5.7645  1.4861 0.2747  0.1577  0.5178  0.3759  0.0990  0.2717  6.9636  2.3114 4.5653  1.8685 2.398268       2.972198  
1 1 1 4   22 22 o 7.5765  1.7980 0.6708  0.2272  0.6719  0.4692  0.6697  0.4406  7.5867  2.5825 7.5662  2.5025 0.2051067E-01  3.596087  
1 1 1 4   23 0  o 70.778  2.1050 49.948  1.7710  49.308  2.6407  51.252  5.3771  70.170  1.8817 71.387  3.7661 -1.217903      4.210055  
1 1 1 4   23 1  o 81.937  1.9018 65.938  1.6739  64.043  2.3383  70.711  5.8912  79.993  1.4616 83.882  3.5116 -3.889267      3.803627  
1 1 1 4   23 2  o 128.889 2.5104 166.858 4.5263  165.413 8.3204  168.582 9.9262  128.334 3.2417 129.445 3.8341 -1.111740      5.020871  
1 1 1 4   23 3  o 96.621  2.4557 93.072  3.0562  97.154  8.2345  90.662  4.8599  98.169  4.1940 95.073  2.5558 3.095062       4.911453  
1 1 1 4   23 4  o 121.739 2.5381 148.525 4.2812  143.281 7.5879  155.313 9.8242  119.376 3.1781 124.103 3.9581 -4.726532      5.076141  
1 1 1 4   23 5  o 73.340  1.2101 54.324  1.1505  55.790  1.8737  51.993  2.9810  74.660  1.2549 72.020  2.0696 2.639946       2.420272  
1 1 1 4   23 6  o 105.946 1.2806 112.488 1.9112  113.259 3.6444  111.637 4.0186  106.338 1.7136 105.554 1.9036 0.7839355      2.561261  
1 1 1 4   23 7  o 98.058  1.7573 94.196  1.9813  90.326  2.8655  102.869 6.4210  94.979  1.5085 101.137 3.1744 -6.158638      3.514593  
1 1 1 4   23 8  o 15.415  1.1064 2.4025  0.2371  2.9676  0.4820  1.8557  0.4665  17.218  1.3999 13.612  1.7138 3.606167       2.212841  
1 1 1 4   23 9  o 92.247  1.5830 85.697  1.8952  86.836  3.0762  83.870  4.9365  93.111  1.6519 91.384  2.7010 1.727226       3.166090  
1 1 1 4   23 10 o 98.453  1.9053 97.080  2.5130  95.919  4.2113  98.799  6.2317  97.802  2.1529 99.104  3.1440 -1.301735      3.810509  
1 1 1 4   23 11 o 54.938  1.6814 29.826  1.1640  28.594  1.8030  32.070  3.2844  53.418  1.6876 56.458  2.9087 -3.039501      3.362828  
1 1 1 4   23 12 o 89.034  1.6280 79.680  2.0465  76.775  4.1699  82.480  4.0188  87.425  2.3848 90.643  2.2169 -3.217552      3.256047  
1 1 1 4   23 13 o 47.150  1.5709 21.924  0.9494  20.710  1.4891  24.061  2.6195  45.441  1.6385 48.859  2.6807 -3.417694      3.141781  
1 1 1 4   23 14 o 20.865  1.4556 4.3617  0.4278  3.8568  0.8037  4.9364  0.9147  19.580  2.0523 22.150  2.0648 -2.570707      2.911265  
1 1 1 4   23 15 o 51.693  2.0237 27.057  1.4615  25.750  2.6455  28.670  3.2654  50.375  2.6258 53.011  3.0799 -2.635109      4.047320  
1 1 1 4   23 16 o 33.373  1.6019 11.320  0.7557  11.387  1.4905  11.252  1.5331  33.482  2.2258 33.264  2.3044 0.2177277      3.203816  
1 1 1 4   23 17 o 25.872  1.3696 6.8165  0.4996  6.5674  1.0306  7.0508  0.9695  25.391  2.0295 26.352  1.8395 -0.9610310     2.739135  
1 1 1 4   23 18 o 32.166  2.5281 11.264  1.0781  10.690  2.6338  11.661  1.8251  30.966  4.2527 33.365  2.7350 -2.399067      5.056256  
1 1 1 4   23 19 o 7.8416  1.6089 0.6512  0.1880  0.7797  0.4122  0.5436  0.3455  8.4916  2.3495 7.1915  2.1986 1.300096       3.217770  
1 1 1 4   23 20 o 22.422  2.4873 5.8816  0.7161  5.2449  1.6985  6.3457  1.2382  20.571  4.2711 24.274  2.5504 -3.703314      4.974599  
1 1 1 4   23 21 o 15.088  2.2380 2.8178  0.4652  2.3277  1.0085  3.2374  0.8634  13.265  3.6766 16.910  2.5528 -3.644571      4.475957  
1 1 1 4   23 22 o 6.2015  1.5128 0.3794  0.1820  0.0355  0.4112  0.6525  0.3266  4.9699  2.1754 7.4331  2.1028 -2.463177      3.025549  
1 1 1 4   24 0  o 93.228  2.7747 85.920  3.5121  77.735  5.8750  98.086  8.7325  87.915  3.3413 98.542  4.4309 -10.62656      5.549479  
1 1 1 4   24 1  o 90.387  1.8473 82.605  2.3183  75.998  5.0515  88.209  4.2847  86.983  2.9037 93.790  2.2842 -6.807281      3.694510  
1 1 1 4   24 2  o 170.415 2.7925 294.676 6.4572  281.985 15.230  304.018 11.210  166.968 4.5606 173.863 3.2239 -6.894760      5.585048  
1 1 1 4   24 3  f 46.047  2.7144 19.950  1.4951  25.990  4.8199  17.234  2.1674  50.660  4.7571 41.434  2.6154 9.225315       5.428701  
1 1 1 4   24 4  o 34.795  2.2390 12.358  1.0273  11.297  2.5350  13.081  1.7273  33.480  3.7859 36.110  2.3917 -2.630398      4.478033  
1 1 1 4   24 5  o 56.842  2.2275 32.986  1.3091  33.621  1.8226  31.366  4.6466  57.944  1.5727 55.740  4.1681 2.204479       4.454958  
1 1 1 4   24 6  o 100.541 2.0108 98.752  2.1273  95.189  2.9357  108.129 7.7254  97.503  1.5054 103.580 3.7292 -6.077454      4.021590  
1 1 1 4   24 7  o 122.165 1.5726 148.910 2.5235  146.375 4.1123  152.937 6.5316  120.892 1.7008 123.438 2.6457 -2.545494      3.145251  
1 1 1 4   24 8  o 91.311  1.6464 83.294  1.9702  82.111  3.2049  85.182  5.1138  90.533  1.7700 92.088  2.7766 -1.554893      3.292796  
1 1 1 4   24 9  o 147.954 1.9821 218.078 3.8694  211.320 6.3150  228.771 9.9917  145.159 2.1752 150.749 3.3140 -5.589127      3.964115  
1 1 1 4   24 10 o 85.923  1.9616 74.079  2.3345  73.054  4.1600  75.391  5.3198  85.298  2.4385 86.548  3.0733 -1.249939      3.923233  
1 1 1 4   24 11 o 56.602  1.8929 32.323  1.4013  32.677  2.2937  31.766  3.6019  57.072  2.0095 56.132  3.2084 0.9401932      3.785787  
1 1 1 4   24 12 o 71.350  2.3063 51.869  2.2296  54.380  3.8858  48.490  5.2311  73.511  2.6430 69.189  3.7803 4.322029       4.612637  
1 1 1 4   24 13 o 10.610  1.2648 1.1478  0.1825  1.5220  0.3964  0.8285  0.3381  12.316  1.6092 8.9054  1.9517 3.410210       2.529545  
1 1 1 4   24 14 o 55.464  1.9914 31.496  1.5180  33.332  2.7297  29.195  3.4200  57.421  2.3769 53.506  3.1959 3.915157       3.982857  
1 1 1 4   24 15 o 10.864  1.6218 1.2578  0.2432  1.5794  0.4502  0.8798  0.5291  12.516  1.7983 9.2116  2.6995 3.304685       3.243637  
1 1 1 4   24 16 o 39.818  2.3258 16.446  1.3094  15.959  2.5786  16.948  2.6601  39.221  3.2873 40.415  3.2909 -1.194572      4.651525  
1 1 1 4   24 17 o 7.2049  1.3413 0.5435  0.1342  0.5607  0.2225  0.5172  0.3384  7.3080  1.5676 7.1017  2.1770 0.2062888      2.682631  
1 1 1 4   24 18 o 26.927  2.0660 7.6500  0.7753  7.9839  1.7377  7.3810  1.3999  27.317  3.1807 26.537  2.6376 0.7794266      4.132087  
1 1 1 4   24 19 o 13.158  1.8414 1.7935  0.3060  2.2775  0.8613  1.5267  0.4746  14.188  3.1199 12.128  1.9567 2.059859       3.682752  
1 1 1 4   24 20 o 9.4224  1.8265 0.9986  0.2361  0.9137  0.6840  1.0434  0.3605  9.0404  3.1161 9.8044  1.9063 -0.7640381     3.652942  
1 1 1 4   24 21 o 10.749  2.3613 1.5225  0.4061  1.2462  0.8675  1.7657  0.7634  9.7687  3.4950 11.730  3.1761 -1.961384      4.722572  
1 1 1 4   24 22 o 5.0357  1.5355 0.1100  0.1746  -0.0282 0.5756  0.1701  0.2506  5.4501  2.4665 4.6214  1.8298 0.8287482      3.071087  
1 1 1 4   25 0  o 76.939  2.4567 59.120  2.4307  57.718  3.8621  61.499  6.5586  75.837  2.5463 78.041  4.2020 -2.204025      4.913338  
1 1 1 4   25 1  f 116.817 3.1659 137.651 5.0102  136.081 8.5495  139.874 12.103  116.222 3.6781 117.413 5.1539 -1.191093      6.331790  
1 1 1 4   25 2  o 46.359  2.3227 21.661  1.5183  22.994  2.9871  20.283  3.0878  47.825  3.1229 44.892  3.4392 2.932873       4.645497  
1 1 1 4   25 3  o 108.377 1.3600 117.454 2.0541  115.314 3.7173  120.097 4.5910  107.296 1.7323 109.457 2.0972 -2.160988      2.720074  
1 1 1 4   25 4  o 65.901  3.8051 44.473  3.1377  42.903  8.6228  45.371  4.9326  64.698  6.6639 67.104  3.6754 -2.405823      7.610212  
1 1 1 4   25 5  o 72.578  1.3144 52.859  1.1944  53.071  1.8650  52.484  3.3216  72.816  1.2806 72.340  2.2958 0.4766998      2.628815  
1 1 1 4   25 6  o 116.840 0.8891 136.634 1.3704  136.646 2.2574  136.615 3.4880  116.867 0.9658 116.813 1.4930 0.5364990E-01  1.778124  
1 1 1 4   25 7  o 97.933  1.4019 95.717  1.7907  94.356  2.8967  97.921  4.6902  97.074  1.4920 98.792  2.3738 -1.718460      2.803748  
1 1 1 4   25 8  o 60.044  1.9234 36.266  1.6180  36.861  3.0170  35.577  3.4895  60.598  2.4893 59.490  2.9328 1.108433       3.846847  
1 1 1 4   25 9  o 66.573  1.9652 44.209  1.6923  43.170  2.7053  45.944  4.5198  65.612  2.0616 67.534  3.3463 -1.921761      3.930361  
1 1 1 4   25 10 o 80.995  2.5865 67.795  2.5727  71.515  4.0270  61.213  7.1240  84.381  2.3862 77.609  4.5897 6.771805       5.172949  
1 1 1 4   25 11 o 39.479  1.6418 15.809  0.8497  16.373  1.4064  14.949  2.1467  40.415  1.7400 38.544  2.7847 1.870140       3.283602  
1 1 1 4   25 12 o 79.723  1.6687 63.989  1.8785  63.988  3.6411  63.991  3.8806  79.739  2.2831 79.706  2.4343 0.3296661E-01  3.337445  
1 1 1 4   25 13 o 26.647  1.4020 7.0949  0.5248  8.3378  1.1443  6.0417  0.9696  28.788  1.9874 24.506  1.9782 4.281696       2.804071  
1 1 1 4   25 14 o 57.651  2.6040 34.306  2.0949  35.260  3.8740  33.184  4.5614  58.689  3.3005 56.614  4.0285 2.074776       5.207904  
1 1 1 4   25 15 o 21.363  1.4886 4.6317  0.4464  4.6733  0.8369  4.5840  0.9566  21.488  1.9474 21.239  2.2520 0.2492676      2.977254  
1 1 1 4   25 16 o 26.802  1.5598 7.3361  0.5910  7.2202  1.1566  7.4571  1.2083  26.594  2.1746 27.011  2.2367 -0.4168777     3.119583  
1 1 1 4   25 17 o 33.675  2.0897 11.948  0.9942  11.932  1.9395  11.964  2.0399  33.697  2.8779 33.653  3.0307 0.4334259E-01  4.179398  
1 1 1 4   25 18 o 38.579  3.6608 18.017  1.8783  18.723  4.6300  17.535  3.1605  37.819  6.1212 39.339  4.0171 -1.519993      7.321618  
1 1 1 4   25 19 o 34.737  6.2839 24.140  3.1642  23.410  7.3766  24.688  5.5411  29.973  10.239 39.501  7.2875 -9.527803      12.56781  
1 1 1 4   25 20 o 6.6880  1.6824 0.4394  0.1887  0.3858  0.5438  0.4678  0.2889  6.8213  2.6972 6.5548  2.0117 0.2664485      3.364796  
1 1 1 4   25 21 o 14.418  2.5474 2.8540  0.5009  3.3656  1.2336  2.5042  0.8433  14.938  4.0341 13.898  3.1119 1.039942       5.094891  
1 1 1 4   26 0  o 162.266 2.9527 265.863 6.7673  265.448 13.149  266.303 13.943  162.181 4.0539 162.352 4.2942 -0.1705627     5.905426  
1 1 1 4   26 1  f 79.614  2.7921 63.929  3.1339  63.694  5.9898  64.187  6.5730  79.492  3.7675 79.737  4.1217 -0.2450562     5.584112  
1 1 1 4   26 2  o 66.942  2.0618 45.985  1.7616  41.291  4.5830  48.916  2.8616  64.027  3.5789 69.857  2.0482 -5.830353      4.123547  
1 1 1 4   26 3  o 140.805 2.0178 198.561 3.8467  195.660 6.5470  202.693 9.3263  139.665 2.3438 141.945 3.2852 -2.279785      4.035572  
1 1 1 4   26 4  o 25.014  2.1539 6.2936  0.7608  6.0955  1.5524  6.4840  1.4919  24.624  3.1522 25.405  2.9362 -0.7813683     4.307864  
1 1 1 4   26 5  o 98.525  1.9652 94.744  2.5816  111.702 6.7466  84.233  4.1817  105.399 3.2005 91.650  2.2813 13.74840       3.930374  
1 1 1 4   26 6  o 52.419  1.5516 27.455  1.0455  27.148  1.6664  27.971  2.8063  52.063  1.6004 52.775  2.6587 -0.7121239     3.103204  
1 1 1 4   26 7  o 64.827  2.1673 41.639  1.7595  40.078  2.7138  44.517  5.0038  63.219  2.1464 66.436  3.7659 -3.217010      4.334587  
1 1 1 4   26 8  o 107.832 1.5433 116.793 2.3141  118.128 4.2018  115.157 5.1507  108.554 1.9353 107.109 2.4044 1.445015       3.086554  
1 1 1 4   26 9  f 161.200 1.7355 260.707 3.8358  258.691 6.6949  263.412 8.9821  160.573 2.0847 161.826 2.7752 -1.253036      3.471004  
1 1 1 4   26 10 o 88.290  1.7332 78.325  2.1629  74.591  4.2839  82.134  4.3688  86.158  2.4860 90.422  2.4158 -4.263550      3.466454  
1 1 1 4   26 11 o 119.898 1.9511 144.238 3.1142  141.319 5.1605  148.680 7.8535  118.566 2.1762 121.231 3.2391 -2.664268      3.902252  
1 1 1 4   26 12 o 74.102  2.5624 57.337  2.0375  59.423  2.9106  52.468  6.7923  76.894  1.8926 71.310  4.7625 5.583519       5.124811  
1 1 1 4   26 13 o 84.507  2.1532 73.350  2.5272  66.726  5.4660  79.047  4.7004  80.744  3.3848 88.270  2.6625 -7.525948      4.306433  
1 1 1 4   26 14 o 42.153  1.9471 18.171  1.1567  19.303  2.2695  16.994  2.3590  43.539  2.6063 40.767  2.8933 2.771564       3.894135  
1 1 1 4   26 15 o 70.072  4.6103 56.406  4.5676  55.933  9.0059  56.892  9.2681  69.880  6.4438 70.265  6.5951 -0.3849716     9.220539  
1 1 1 4   26 16 o 15.148  1.2535 2.3260  0.2679  2.2883  0.5130  2.3672  0.5608  15.028  1.7069 15.269  1.8363 -0.2411737     2.507098  
1 1 1 4   26 17 o 27.943  1.7711 8.1469  0.6982  8.9450  1.4213  7.3762  1.3725  29.326  2.4232 26.561  2.5838 2.765390       3.542297  
1 1 1 4   26 18 o 42.348  5.3894 27.430  3.0654  29.389  7.0209  25.913  5.4409  41.246  8.7737 43.449  6.2612 -2.203751      10.77873  
1 1 1 4   26 19 o 11.898  2.0110 1.5792  0.3093  1.8480  0.8556  1.4271  0.4843  12.397  3.3651 11.399  2.2030 0.9975615      4.022100  
1 1 1 4   26 20 o 11.658  2.0188 1.5859  0.2959  1.8897  0.8863  1.4336  0.4442  11.977  3.4887 11.339  2.0325 0.6383247      4.037578  
1 1 1 4   26 21 o 14.910  2.5833 3.2411  0.5266  3.6131  1.2673  2.9766  0.9009  14.910  4.1169 14.910  3.1217 -0.2822876E-03 5.166661  
1 1 1 4   27 0  o 71.210  2.4412 51.273  2.2890  52.161  3.7856  49.916  5.7902  72.089  2.6257 70.331  4.1163 1.757637       4.882458  
1 1 1 4   27 1  o 45.283  2.0769 20.482  1.3104  19.452  2.3491  21.781  2.9636  44.021  2.6682 46.545  3.1836 -2.524055      4.153876  
1 1 1 4   27 2  o 59.805  2.7035 35.653  2.1306  34.263  3.4642  37.872  5.5345  58.399  2.9659 61.210  4.5209 -2.810917      5.407005  
1 1 1 4   27 3  o 75.568  2.2385 58.853  2.2753  48.747  5.1786  66.772  4.0583  69.559  3.7225 81.578  2.4874 -12.01875      4.477039  
1 1 1 4   27 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 4   27 5  o 62.341  2.4238 39.148  2.1368  39.511  4.2622  38.783  4.2849  62.634  3.4025 62.047  3.4529 0.5865288      4.847643  
1 1 1 4   27 6  f 94.214  1.9071 88.599  2.4138  92.151  5.9916  86.204  4.0421  95.714  3.1300 92.714  2.1799 3.000595       3.814263  
1 1 1 4   27 7  o 79.196  0.8642 62.596  0.7643  62.306  1.0981  63.262  2.5147  78.921  0.6957 79.470  1.5821 -0.5493011     1.728328  
1 1 1 4   27 8  o 45.087  1.3634 19.863  0.7732  18.554  1.1873  22.306  2.2172  43.043  1.3792 47.130  2.3522 -4.087460      2.726708  
1 1 1 4   27 9  o 78.087  2.0844 61.532  1.7560  61.736  2.4840  61.042  5.9918  78.495  1.5822 77.678  3.8568 0.8166504      4.168730  
1 1 1 4   27 10 o 35.872  1.5399 12.941  0.7795  14.174  1.5838  11.746  1.5350  37.561  2.1082 34.183  2.2452 3.378265       3.079884  
1 1 1 4   27 11 o 56.029  2.2926 31.585  1.7159  30.521  2.8466  33.200  4.3197  54.995  2.5881 57.063  3.7850 -2.068783      4.585238  
1 1 1 4   27 12 o 27.175  1.4499 7.4892  0.5476  7.9152  1.0102  6.9849  1.1956  28.049  1.8008 26.301  2.2729 1.747164       2.899863  
1 1 1 4   27 13 o 55.342  2.5268 31.819  1.9339  34.252  3.5589  28.923  4.2353  57.889  3.0739 52.795  4.0111 5.094288       5.053558  
1 1 1 4   27 14 o 47.263  2.6039 23.481  1.6608  24.192  2.8666  22.502  3.9480  48.483  2.9563 46.044  4.2872 2.439301       5.207709  
1 1 1 4   27 15 o 65.826  3.1415 47.338  2.9003  47.673  5.4357  46.954  6.2182  66.503  4.0868 65.148  4.7723 1.354256       6.283051  
1 1 1 4   27 16 o 36.779  1.9178 14.162  0.9887  14.354  1.8493  13.941  2.1246  37.175  2.4873 36.382  2.9199 0.7927818      3.835683  
1 1 1 4   27 17 o 25.354  1.8051 6.7864  0.6441  7.1158  1.2457  6.4338  1.3337  26.072  2.3890 24.636  2.7068 1.436514       3.610225  
1 1 1 4   27 18 o 10.555  1.7917 1.2333  0.2591  1.2345  0.6061  1.2324  0.4524  10.466  2.8283 10.643  2.2003 -0.1768150     3.583342  
1 1 1 4   27 19 o 14.679  1.7065 2.3565  0.3350  2.6993  0.8087  2.1141  0.5718  15.312  2.7396 14.047  2.0354 1.265280       3.412925  
1 1 1 4   27 20 o 16.401  2.0348 3.1536  0.4343  4.0479  1.1386  2.6022  0.7021  17.670  3.3434 15.131  2.3201 2.538574       4.069513  
1 1 1 4   27 21 o 12.116  2.6799 2.5477  0.5159  2.4088  1.1009  2.6702  0.9709  11.381  3.9503 12.850  3.6225 -1.468427      5.359776  
1 1 1 4   28 0  o 61.385  1.5572 37.731  1.3442  36.876  2.5159  38.713  2.8864  60.649  2.0741 62.122  2.3232 -1.472935      3.114338  
1 1 1 4   28 1  o 54.041  1.6997 29.155  1.2768  30.698  2.9044  27.945  2.2786  55.292  2.6264 52.790  2.1581 2.501873       3.399329  
1 1 1 4   28 2  o 81.620  1.1880 66.431  1.2475  65.529  1.9884  67.949  3.3483  80.913  1.2287 82.327  2.0335 -1.414291      2.375944  
1 1 1 4   28 3  o 72.306  2.6694 49.997  2.0345  46.531  2.7857  59.384  7.5444  68.125  2.0445 76.487  4.9318 -8.361664      5.338776  
1 1 1 4   28 4  o 110.611 1.9901 122.929 3.0788  122.995 6.7347  122.873 5.6717  110.594 3.0448 110.629 2.5634 -0.3489685E-01 3.980183  
1 1 1 4   28 5  o 73.840  2.0863 54.520  1.8721  55.770  5.4976  53.874  2.8387  74.367  3.6963 73.314  1.9360 1.052757       4.172571  
1 1 1 4   28 6  f 121.292 1.4428 147.445 2.4688  144.940 4.7219  150.190 5.1738  120.226 1.9637 122.357 2.1142 -2.131287      2.885515  
1 1 1 4   28 7  o 98.541  2.1448 96.803  2.9132  105.470 6.8716  90.425  5.0571  102.251 3.3602 94.830  2.6664 7.420425       4.289572  
1 1 1 4   28 8  o 96.855  1.2456 94.369  1.5757  95.505  2.5749  92.578  4.0606  97.660  1.3183 96.050  2.1138 1.610527       2.491186  
1 1 1 4   28 9  o 49.737  1.5571 24.805  0.9946  24.643  1.5862  25.077  2.6664  49.577  1.5998 49.896  2.6720 -0.3190956     3.114268  
1 1 1 4   28 10 o 65.057  2.4296 43.085  2.0670  43.412  3.3827  42.570  5.3147  65.596  2.5784 64.517  4.1188 1.079185       4.859277  
1 1 1 4   28 11 o 42.009  1.9552 17.743  1.1037  17.161  1.8473  18.608  2.7421  41.251  2.2391 42.768  3.2058 -1.516548      3.910336  
1 1 1 4   28 12 o 28.889  1.4094 8.4390  0.5736  8.9800  1.1229  7.8740  1.1727  29.852  1.8807 27.927  2.0996 1.925116       2.818772  
1 1 1 4   28 13 o 17.164  1.2322 2.9986  0.2954  3.4659  0.5827  2.5179  0.5994  18.547  1.5707 15.781  1.8990 2.766103       2.464436  
1 1 1 4   28 14 o 16.381  1.3619 2.7488  0.3107  3.2182  0.6114  2.2636  0.6318  17.841  1.7134 14.920  2.1173 2.920970       2.723737  
1 1 1 4   28 15 o 29.622  1.8176 9.0542  0.7590  8.9551  1.4471  9.1636  1.5962  29.493  2.4532 29.751  2.6827 -0.2579594     3.635246  
1 1 1 4   28 16 o 5.9114  1.4375 0.2823  0.1343  0.1216  0.2047  0.5886  0.3901  4.2961  1.6657 7.5267  2.3433 -3.230566      2.874983  
1 1 1 4   28 17 o 21.834  1.6791 5.0266  0.5175  5.4517  1.0508  4.6141  1.0198  22.775  2.3069 20.893  2.4405 1.882679       3.358271  
1 1 1 4   28 18 o 9.4381  1.2892 0.9598  0.1657  0.8844  0.3249  1.0383  0.3382  9.0388  1.8609 9.8374  1.7847 -0.7986193     2.578436  
1 1 1 4   28 19 o 10.025  2.0972 1.0613  0.2591  1.9299  0.9240  0.7227  0.3601  12.083  3.5758 7.9660  2.1923 4.117061       4.194329  
1 1 1 4   28 20 o 10.833  2.2364 1.5617  0.3329  1.8914  1.0187  1.4017  0.4945  10.904  3.7984 10.762  2.3618 0.1423988      4.472811  
1 1 1 4   29 0  o 97.669  2.1255 96.171  2.8736  98.144  5.1732  93.705  6.4645  98.864  2.6163 96.475  3.3504 2.388374       4.250902  
1 1 1 4   29 1  o 66.593  2.3061 44.286  2.1567  51.593  4.7345  38.172  3.9611  71.594  3.3065 61.593  3.2156 10.00128       4.612251  
1 1 1 4   29 2  o 125.963 3.5187 158.590 5.8010  150.382 9.3254  172.098 15.349  122.096 3.8189 129.830 5.9111 -7.733376      7.037425  
1 1 1 4   29 3  o 92.599  2.4328 86.807  3.1418  107.529 6.5198  67.534  6.0638  103.373 3.1535 81.826  3.7053 21.54706       4.865627  
1 1 1 4   29 4  o 165.975 2.1682 279.225 4.9964  258.296 10.910  296.908 9.2179  160.069 3.4079 171.880 2.6815 -11.81085      4.336406  
1 1 1 4   29 5  o 138.435 2.5656 191.897 4.7593  202.275 11.920  184.998 7.9226  141.287 4.2183 135.582 2.9217 5.704971       5.131277  
1 1 1 4   29 6  o 48.288  2.1780 23.426  1.3541  23.772  3.6168  23.219  2.1645  48.488  3.7296 48.089  2.2506 0.3994942      4.356037  
1 1 1 4   29 7  o 117.887 2.3433 140.839 3.8592  132.105 8.2785  148.465 7.2293  114.350 3.6198 121.424 2.9769 -7.074738      4.686643  
1 1 1 4   29 8  o 34.882  1.7044 11.469  0.7474  9.5944  1.1209  15.220  2.2428  30.922  1.8125 38.843  2.8870 -7.921404      3.408763  
1 1 1 4   29 9  o 35.600  1.4166 12.715  0.6879  12.571  1.1872  12.914  1.6354  35.389  1.6774 35.812  2.2833 -0.4234085     2.833235  
1 1 1 4   29 10 o 18.910  1.3971 3.6158  0.3674  3.7777  0.6758  3.4228  0.8051  19.389  1.7428 18.431  2.1841 0.9586411      2.794236  
1 1 1 4   29 11 o 12.350  1.1091 1.5050  0.1904  1.8586  0.4438  1.2393  0.3336  13.595  1.6323 11.106  1.5019 2.488660       2.218113  
1 1 1 4   29 12 o 14.176  1.1254 2.0214  0.2254  2.1389  0.4668  1.9116  0.4358  14.573  1.6016 13.778  1.5815 0.7948933      2.250850  
1 1 1 4   29 13 f 34.622  1.8773 12.335  0.9116  13.215  1.7490  11.378  1.9039  35.984  2.4303 33.260  2.8621 2.723873       3.754695  
1 1 1 4   29 14 o 41.975  2.0840 18.405  1.2007  19.019  2.1371  17.617  2.7402  43.010  2.4844 40.940  3.3466 2.069687       4.167976  
1 1 1 4   29 15 o 28.128  1.7238 8.2753  0.6773  9.1003  1.2987  7.3760  1.4156  29.706  2.1859 26.549  2.6659 3.157318       3.447539  
1 1 1 4   29 16 o 23.943  1.7911 6.0612  0.6027  6.9347  1.2253  5.2157  1.1861  25.716  2.3824 22.169  2.6751 3.547419       3.582119  
1 1 1 4   29 17 o 21.370  1.5467 4.8213  0.4641  4.9986  0.8828  4.6248  0.9785  21.865  2.0188 20.874  2.3438 0.9908962      3.093411  
1 1 1 4   29 18 o 25.916  2.4569 8.1302  0.8935  8.5071  1.7167  7.7211  1.8635  26.894  3.1915 24.939  3.7361 1.955078       4.913706  
1 1 1 4   29 19 f 9.6251  1.8927 1.1167  0.2647  1.3650  0.5950  0.9177  0.4770  10.511  2.7851 8.7398  2.5637 1.770798       3.785417  
1 1 1 4   29 20 o 4.9457  1.4376 0.1677  0.1593  0.2740  0.3592  0.0830  0.2862  5.4802  2.1842 4.4113  1.8698 1.068899       2.875164  
1 1 1 4   30 0  o 20.824  2.0242 4.3602  0.5959  4.5345  1.2134  4.1919  1.1709  21.233  2.8574 20.415  2.8679 0.8183308      4.048357  
1 1 1 4   30 1  o 48.634  2.3817 24.096  1.5781  25.577  2.7910  22.168  3.6316  50.435  2.7669 46.832  3.8773 3.603756       4.763319  
1 1 1 4   30 2  f 49.931  1.7631 25.795  1.1508  21.607  2.7943  28.728  1.9565  46.329  3.0158 53.533  1.8274 -7.204056      3.526186  
1 1 1 4   30 3  o 114.169 1.8389 133.775 2.3992  123.576 7.4281  138.641 3.5437  110.693 3.3553 117.645 1.5061 -6.951668      3.677801  
1 1 1 4   30 4  o 78.145  1.8533 61.049  1.9737  63.652  4.7414  59.193  3.3812  79.501  2.9820 76.789  2.2016 2.712280       3.706661  
1 1 1 4   30 5  o 101.478 3.2112 104.198 4.3741  107.086 10.819  102.239 7.3425  102.366 5.2846 100.589 3.6498 1.777596       6.422455  
1 1 1 4   30 6  f 48.953  2.3395 0.0000  0.0000  ?       ?       24.076  2.2905  ?       ?      48.953  2.3395 ?              ?         
1 1 1 4   30 7  o 52.938  2.6627 28.502  1.7345  28.365  4.9428  28.576  2.6722  52.609  4.6977 53.268  2.5082 -0.6591568     5.325365  
1 1 1 4   30 8  o 90.750  3.5310 84.860  4.5103  90.438  9.7129  80.025  8.4203  93.400  5.1996 88.101  4.7788 5.298813       7.062081  
1 1 1 4   30 9  o 29.150  1.4411 8.5178  0.5915  7.4511  1.1109  9.7325  1.2651  27.206  2.0417 31.094  2.0343 -3.887892      2.882188  
1 1 1 4   30 10 o 29.240  1.4303 8.5514  0.5820  7.9529  1.0347  9.3209  1.3303  28.101  1.8410 30.378  2.1895 -2.276726      2.860690  
1 1 1 4   30 11 o 40.934  1.9069 17.093  1.0979  17.356  2.0847  16.800  2.3196  41.316  2.5229 40.553  2.8600 0.7633057      3.813726  
1 1 1 4   30 12 o 54.143  2.3822 31.054  1.7488  35.133  3.1709  26.038  3.8995  58.546  2.7080 49.741  3.9198 8.805149       4.764310  
1 1 1 4   30 13 o 42.140  1.9465 18.512  1.1080  19.177  1.9175  17.602  2.6245  43.297  2.2143 40.983  3.2020 2.314358       3.893051  
1 1 1 4   30 14 o 7.5680  1.2581 0.6035  0.1266  0.6110  0.2085  0.5920  0.3224  7.6519  1.4154 7.4840  2.0804 0.1678910      2.516210  
1 1 1 4   30 15 o 31.905  2.1260 10.822  0.9394  10.450  1.6693  11.301  2.1486  31.508  2.6491 32.302  3.3258 -0.7944813     4.251922  
1 1 1 4   30 16 o 22.655  1.8465 5.5307  0.5725  5.8264  1.0243  5.1560  1.2982  23.574  2.1725 21.735  2.9865 1.839426       3.693044  
1 1 1 4   30 17 o 12.404  1.4651 1.6566  0.2510  1.7326  0.4969  1.5791  0.5073  12.814  1.9390 11.994  2.1968 0.8197279      2.930114  
1 1 1 4   30 18 o 15.019  2.0439 2.6916  0.4224  2.7585  0.7986  2.6164  0.8967  15.544  2.5689 14.494  3.1799 1.049435       4.087893  
1 1 1 4   30 19 o 4.7339  1.4045 0.0773  0.1644  -0.1055 0.3700  0.2234  0.2957  4.3600  1.9751 5.1077  1.9975 -0.7477851     2.809082  
1 1 1 4   31 0  o 40.446  2.1599 16.372  1.1653  15.931  1.9323  17.042  2.9359  39.820  2.4263 41.072  3.5741 -1.252106      4.319879  
1 1 1 4   31 1  o 51.041  2.6298 25.764  1.5920  24.655  2.3506  28.091  4.9326  49.542  2.3724 52.539  4.6942 -2.997055      5.259626  
1 1 1 4   31 2  o 82.023  2.4027 67.084  2.4033  65.304  3.6392  70.545  7.0767  80.648  2.2562 83.398  4.2427 -2.750122      4.805305  
1 1 1 4   31 3  o 81.052  1.0708 65.621  1.1695  64.748  1.9757  66.886  2.8662  80.419  1.2284 81.686  1.7544 -1.266632      2.141677  
1 1 1 4   31 4  o 132.936 2.3394 178.964 4.3734  165.802 9.0235  191.343 8.4865  128.096 3.5222 137.777 3.0798 -9.681259      4.678759  
1 1 1 4   31 5  o 24.966  1.9174 6.2900  0.6395  6.2315  1.5806  6.3298  1.0741  24.833  3.1824 25.100  2.1397 -0.2666798     3.834840  
1 1 1 4   31 6  o 45.349  2.6272 21.096  1.6332  19.595  3.7078  22.277  2.9190  43.781  4.2345 46.917  3.1108 -3.135475      5.254314  
1 1 1 4   31 7  o 32.533  2.1526 11.068  0.9366  8.6018  2.0965  13.059  1.6929  29.067  3.6063 35.999  2.3513 -6.931980      4.305103  
1 1 1 4   31 8  o 46.230  2.8544 21.738  1.7405  23.094  4.5006  20.883  2.8381  47.143  4.7734 45.318  3.1313 1.824463       5.708823  
1 1 1 4   31 9  o 18.689  1.3730 3.3880  0.3506  2.5302  0.5843  4.6749  0.8765  15.850  1.8431 21.528  2.0357 -5.677819      2.746068  
1 1 1 4   31 10 o 80.485  2.8677 71.924  2.1295  76.689  2.8896  58.577  8.0949  87.262  1.6557 73.708  5.4912 13.55474       5.735376  
1 1 1 4   31 11 o 19.749  1.3991 3.8442  0.3704  3.4003  0.6045  4.5466  0.9566  18.356  1.6467 21.141  2.2624 -2.785042      2.798221  
1 1 1 4   31 12 o 24.868  1.4315 6.2804  0.4966  6.1591  0.9017  6.4291  1.1052  24.641  1.8297 25.095  2.2020 -0.4544849     2.863015  
1 1 1 4   31 13 o 22.834  1.4770 5.3463  0.4731  5.5661  0.8965  5.1007  1.0019  23.371  1.9179 22.296  2.2468 1.075851       2.954025  
1 1 1 4   31 14 o 34.685  2.2478 12.994  1.0601  13.853  1.8836  11.887  2.4246  36.390  2.5881 32.979  3.6760 3.411228       4.495675  
1 1 1 4   31 15 o 7.0602  1.3014 0.5286  0.1274  0.5313  0.2136  0.5247  0.3153  7.0770  1.5518 7.0433  2.0897 0.3364944E-01  2.602881  
1 1 1 4   31 16 o 19.328  1.6607 3.9839  0.4510  4.1202  0.8601  3.8337  0.9482  19.759  2.1764 18.897  2.5089 0.8618393      3.321316  
1 1 1 4   31 17 o 4.9794  1.2875 0.2233  0.1182  0.2083  0.2304  0.2391  0.2428  4.8634  1.7950 5.0954  1.8463 -0.2319517     2.575026  
1 1 1 4   31 18 o 5.9177  1.2785 0.3690  0.1112  0.2799  0.1816  0.5100  0.2872  5.1136  1.6001 6.7219  1.9944 -1.608339      2.556980  
1 1 1 4   31 19 o 6.2673  1.2040 0.4535  0.1182  0.6472  0.2238  0.2366  0.2507  7.5969  1.5267 4.9376  1.8621 2.659378       2.407921  
1 1 1 4   32 0  o 26.177  2.2947 6.6971  0.8253  5.0897  1.3953  9.0242  2.0200  22.464  3.1056 29.889  3.3791 -7.424702      4.589454  
1 1 1 4   32 1  o 74.528  1.5970 57.855  1.1191  59.946  1.5055  51.798  4.3606  77.391  0.9726 71.666  3.0424 5.725616       3.194047  
1 1 1 4   32 2  o 14.274  1.5812 2.0443  0.3187  1.9423  0.6109  2.1556  0.6661  13.903  2.1971 14.644  2.2744 -0.7411623     3.162328  
1 1 1 4   32 3  o 69.383  1.5641 49.043  1.3894  45.869  3.6473  50.996  2.2444  67.453  2.7035 71.313  1.5736 -3.859726      3.128164  
1 1 1 4   32 4  o 40.687  2.7101 15.852  1.2473  19.680  4.2755  14.276  1.7611  43.717  4.8899 37.656  2.3385 6.061699       5.420270  
1 1 1 4   32 5  o 29.633  2.2264 8.9090  0.8322  8.8648  2.2827  8.9343  1.3096  29.474  3.8725 29.792  2.1978 -0.3184681     4.452705  
1 1 1 4   32 6  o 18.281  1.7660 2.9073  0.3394  4.5835  1.3639  2.3519  0.4518  21.249  3.2092 15.312  1.4754 5.937828       3.532091  
1 1 1 4   32 7  o 85.783  2.2557 75.116  2.5878  74.526  6.3735  75.519  4.3568  85.191  3.7407 86.376  2.5220 -1.184387      4.511499  
1 1 1 4   32 8  f 7.4248  1.4251 0.5602  0.1618  0.3001  0.3119  0.8405  0.3360  5.8903  2.0967 8.9594  1.9305 -3.069163      2.850111  
1 1 1 4   32 9  o 52.999  4.4096 0.0000  0.0000  ?       ?       29.540  4.6740  ?       ?      52.999  4.4096 ?              ?         
1 1 1 4   32 10 o 23.689  1.2194 4.8049  0.3434  3.1612  0.4808  8.9146  1.2021  17.725  1.3563 29.653  2.0270 -11.92843      2.438896  
1 1 1 4   32 11 o 27.864  1.6678 7.9230  0.6534  7.6673  1.2190  8.2184  1.4081  27.415  2.2232 28.313  2.4867 -0.8979435     3.335598  
1 1 1 4   32 12 o 33.779  1.8087 11.736  0.8602  11.273  1.6146  12.265  1.8411  33.113  2.4380 34.446  2.6725 -1.332291      3.617456  
1 1 1 4   32 13 o 32.700  2.2466 11.436  1.0274  11.757  1.9182  11.067  2.2123  33.382  2.8730 32.018  3.4548 1.363693       4.493288  
1 1 1 4   32 14 o 34.211  2.5856 13.065  1.2475  13.756  2.4582  12.354  2.5330  35.295  3.4823 33.128  3.8230 2.166595       5.171269  
1 1 1 4   32 15 o 17.786  2.0291 3.5415  0.4830  2.9401  1.0273  4.0751  0.9114  15.966  3.3266 19.606  2.3245 -3.639096      4.058228  
1 1 1 4   32 16 o 11.347  1.3631 1.3536  0.2101  1.8165  0.4879  1.0034  0.3691  13.127  1.8583 9.5662  1.9946 3.560516       2.726174  
1 1 1 4   32 17 o 18.687  2.1450 4.3233  0.5203  4.9817  0.9423  3.5115  1.1617  21.150  2.2276 16.224  3.6662 4.925297       4.289918  
1 1 1 4   32 18 o 4.4335  1.1768 0.1638  0.1033  0.2406  0.1844  0.0661  0.2348  4.7931  1.6191 4.0740  1.7084 0.7191076      2.353684  
1 1 1 4   33 0  o 26.373  2.6827 7.0947  0.9980  6.7958  2.0461  7.3792  1.9481  25.808  3.9641 26.938  3.6158 -1.129995      5.365482  
1 1 1 4   33 1  o 40.455  2.1314 17.210  0.9469  18.246  1.3797  14.943  3.0184  42.642  1.6177 38.267  3.9438 4.374744       4.262710  
1 1 1 4   33 2  o 112.491 2.1428 127.195 3.2648  133.646 7.9730  122.722 5.5288  114.670 3.4765 110.311 2.5060 4.358376       4.285574  
1 1 1 4   33 3  o 71.536  1.2375 53.414  1.1335  60.287  1.8952  43.189  2.8201  77.564  1.2217 65.507  2.1525 12.05655       2.475032  
1 1 1 4   33 4  o 46.331  2.4445 21.858  1.6001  22.974  3.2006  20.743  3.1998  47.535  3.3666 45.128  3.5453 2.406990       4.889094  
1 1 1 4   33 5  o 26.589  2.0439 7.1132  0.7300  7.5255  1.8198  6.8371  1.2189  27.159  3.3502 26.019  2.3423 1.139542       4.087822  
1 1 1 4   33 6  o 40.021  2.7999 16.666  1.5254  15.635  3.5320  17.450  2.6849  38.717  4.5613 41.325  3.2485 -2.608650      5.599845  
1 1 1 4   33 7  o 20.673  1.8820 4.3821  0.5136  4.1513  1.2785  4.5371  0.8585  20.145  3.1731 21.202  2.0246 -1.056755      3.764023  
1 1 1 4   33 8  f 16.803  2.0757 0.0000  0.0000  ?       ?       2.8578  0.6975  ?       ?      16.803  2.0757 ?              ?         
1 1 1 4   33 9  o 47.904  4.3224 0.0000  0.0000  ?       ?       24.403  4.1412  ?       ?      47.904  4.3224 ?              ?         
1 1 1 4   33 10 o 41.370  3.3214 0.0000  0.0000  ?       ?       17.889  2.7481  ?       ?      41.370  3.3214 ?              ?         
1 1 1 4   33 11 o 21.677  1.5625 4.1197  0.4141  2.5290  0.5919  7.8247  1.3785  15.775  1.8760 27.579  2.4993 -11.80336      3.124995  
1 1 1 4   33 12 o 10.422  1.0821 1.0150  0.1358  0.8431  0.1964  1.3997  0.4396  9.1477  1.0737 11.696  1.8792 -2.548383      2.164291  
1 1 1 4   33 13 o 7.0784  1.1710 0.5430  0.1155  0.6697  0.1934  0.3552  0.2866  8.1374  1.1881 6.0193  2.0182 2.118156       2.341940  
1 1 1 4   33 14 o 20.066  1.5645 4.2932  0.4282  4.7111  0.7740  3.7757  0.9585  21.337  1.8137 18.795  2.5497 2.541489       3.128986  
1 1 1 4   33 15 o 21.500  2.0015 5.1586  0.6078  5.3835  1.2090  4.9311  1.2222  22.039  2.7428 20.960  2.9157 1.079187       4.003001  
1 1 1 4   33 16 o 22.301  3.1034 6.9751  0.9440  7.3118  1.7430  6.5774  2.0592  24.004  3.6307 20.598  5.0342 3.405901       6.206872  
1 1 1 4   33 17 o 16.866  2.4381 3.8654  0.5609  4.0338  1.0926  3.6877  1.1528  17.532  3.2376 16.199  3.6462 1.333498       4.876114  
1 1 1 4   34 0  o 66.186  1.3684 44.077  1.2649  44.191  2.3209  43.940  2.7799  66.315  1.7499 66.056  2.1042 0.2596436      2.736752  
1 1 1 4   34 1  o 27.327  1.9002 7.4818  0.7227  9.7585  1.6134  5.6343  1.3091  31.067  2.5966 23.588  2.7750 7.479095       3.800413  
1 1 1 4   34 2  o 64.610  1.6363 42.212  1.4854  41.065  3.1479  43.237  2.8124  63.735  2.4695 65.486  2.1474 -1.750622      3.272563  
1 1 1 4   34 3  o 81.739  1.1572 66.394  1.0755  65.122  1.5553  69.245  3.4860  80.624  0.9645 82.853  2.1038 -2.228851      2.314324  
1 1 1 4   34 4  o 79.770  1.1391 63.566  1.1005  62.692  1.6635  65.276  3.2516  79.087  1.0517 80.453  2.0208 -1.365509      2.278111  
1 1 1 4   34 5  o 23.801  2.0483 5.8150  0.6757  5.3373  1.4773  6.2176  1.2452  22.839  3.2341 24.762  2.5144 -1.922859      4.096504  
1 1 1 4   34 6  f 88.439  2.3503 80.439  2.9389  78.505  5.8804  82.371  5.8752  87.345  3.3662 89.533  3.2810 -2.188004      4.700649  
1 1 1 4   34 7  o 35.804  2.9980 0.0000  0.0000  ?       ?       13.180  2.1468  ?       ?      35.804  2.9980 ?              ?         
1 1 1 4   34 8  o 51.481  5.2352 0.0000  0.0000  ?       ?       29.011  5.3902  ?       ?      51.481  5.2352 ?              ?         
1 1 1 4   34 9  o 22.680  2.0918 0.0000  0.0000  ?       ?       5.2425  0.9488  ?       ?      22.680  2.0918 ?              ?         
1 1 1 4   34 10 o 32.558  3.0872 0.0000  0.0000  ?       ?       11.071  2.0103  ?       ?      32.558  3.0872 ?              ?         
1 1 1 4   34 11 o 19.793  2.4718 0.0000  0.0000  ?       ?       4.0738  0.9785  ?       ?      19.793  2.4718 ?              ?         
1 1 1 4   34 12 o 12.853  1.3270 1.5756  0.2246  1.1117  0.3493  2.4112  0.6291  10.430  1.6747 15.277  2.0590 -4.847344      2.654023  
1 1 1 4   34 13 f 5.1754  1.1817 0.2572  0.0911  0.2802  0.1346  0.2089  0.2819  5.1512  1.3046 5.1996  1.9707 -0.4833889E-01 2.363342  
1 1 1 4   34 14 o 8.6524  1.1831 0.7766  0.1319  0.7310  0.2131  0.8507  0.3461  8.4655  1.2588 8.8392  2.0037 -0.3737707     2.366298  
1 1 1 4   34 15 o 16.762  2.0017 3.2592  0.4603  2.7345  0.8922  3.8183  0.9507  15.097  3.0617 18.428  2.5795 -3.330712      4.003488  
1 1 1 4   34 16 o 13.501  1.7335 2.1463  0.3144  2.4281  0.5825  1.8158  0.6832  14.891  1.9560 12.110  2.8626 2.780746       3.467011  
1 1 1 4   34 17 o 14.257  4.3036 0.0000  0.0000  ?       ?       3.5987  1.3295  ?       ?      14.257  4.3036 ?              ?         
1 1 1 4   35 0  o 9.8968  0.8577 0.9833  0.1171  0.9764  0.2679  0.9887  0.2081  9.8617  1.3581 9.9319  1.0479 -0.7022858E-01 1.715344  
1 1 1 4   35 1  o 16.682  1.8408 2.6252  0.3949  3.7146  1.1534  2.0580  0.6006  19.086  3.0217 14.278  2.1032 4.808412       3.681587  
1 1 1 4   35 2  o 22.291  1.8568 4.4265  0.5024  7.3969  1.6730  3.1516  0.7181  26.910  3.1085 17.672  2.0317 9.237957       3.713599  
1 1 1 4   35 3  o 10.241  0.9983 1.0070  0.1306  1.2422  0.3745  0.8810  0.2005  11.108  1.6859 9.3735  1.0697 1.734844       1.996599  
1 1 1 4   35 4  o 68.193  2.6223 48.302  2.5194  44.767  5.1213  51.723  4.9588  65.603  3.9032 70.783  3.5029 -5.179398      5.244541  
1 1 1 4   35 5  o 17.380  3.6958 0.0000  0.0000  ?       ?       3.2566  1.2461  ?       ?      17.380  3.6958 ?              ?         
1 1 1 4   35 6  o 14.940  1.8240 0.0000  0.0000  ?       ?       2.2571  0.5450  ?       ?      14.940  1.8240 ?              ?         
1 1 1 4   35 7  o 28.126  2.3371 0.0000  0.0000  ?       ?       8.0666  1.3146  ?       ?      28.126  2.3371 ?              ?         
1 1 1 4   35 8  o 4.5043  1.6756 0.0000  0.0000  ?       ?       0.1580  0.2016  ?       ?      4.5043  1.6756 ?              ?         
1 1 1 4   35 9  o 32.020  3.7314 0.0000  0.0000  ?       ?       10.966  2.3896  ?       ?      32.020  3.7314 ?              ?         
1 1 1 4   35 10 o 10.979  1.2872 0.0000  0.0000  ?       ?       1.2185  0.2826  ?       ?      10.979  1.2872 ?              ?         
1 1 1 4   35 11 o 20.078  2.2498 0.0000  0.0000  ?       ?       4.1901  0.9034  ?       ?      20.078  2.2498 ?              ?         
1 1 1 4   35 12 o 12.213  2.3661 0.0000  0.0000  ?       ?       1.6172  0.5573  ?       ?      12.213  2.3661 ?              ?         
1 1 1 4   35 13 o 8.8803  1.1395 0.7349  0.1020  0.6231  0.1364  1.0666  0.4049  7.8593  0.8676 9.9013  2.1075 -2.042005      2.279092  
1 1 1 4   35 14 o 7.2015  1.2914 0.5288  0.1039  0.5091  0.1404  0.5848  0.4000  7.0762  0.9922 7.3267  2.3845 -0.2504716     2.582700  
1 1 1 4   35 15 o 11.077  1.6984 1.3639  0.2465  1.9296  0.6443  1.0133  0.3993  12.751  2.6164 9.4035  2.1664 3.347084       3.396862  
1 1 1 4   35 16 o 14.449  4.8239 0.0000  0.0000  ?       ?       4.1423  1.6372  ?       ?      14.449  4.8239 ?              ?         
1 1 1 4   36 0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 4   36 1  o 7.4846  0.8534 0.0000  0.0000  ?       ?       0.5614  0.1278  ?       ?      7.4846  0.8534 ?              ?         
1 1 1 4   36 2  o 11.131  1.0488 0.0000  0.0000  ?       ?       1.2431  0.2335  ?       ?      11.131  1.0488 ?              ?         
1 1 1 4   36 3  o 18.847  2.0006 0.0000  0.0000  ?       ?       3.5988  0.7541  ?       ?      18.847  2.0006 ?              ?         
1 1 1 4   36 4  o 14.974  1.9180 0.0000  0.0000  ?       ?       2.2703  0.5744  ?       ?      14.974  1.9180 ?              ?         
1 1 1 4   36 5  o 16.811  1.9723 0.0000  0.0000  ?       ?       2.8654  0.6631  ?       ?      16.811  1.9723 ?              ?         
1 1 1 4   36 6  o 32.207  3.2345 0.0000  0.0000  ?       ?       10.851  2.0835  ?       ?      32.207  3.2345 ?              ?         
1 1 1 4   36 7  o 17.977  2.0523 0.0000  0.0000  ?       ?       3.2932  0.7379  ?       ?      17.977  2.0523 ?              ?         
1 1 1 4   36 8  o 17.898  2.1035 0.0000  0.0000  ?       ?       3.2845  0.7530  ?       ?      17.898  2.1035 ?              ?         
1 1 1 4   36 9  o 28.431  2.6982 0.0000  0.0000  ?       ?       8.4772  1.5343  ?       ?      28.431  2.6982 ?              ?         
1 1 1 4   36 10 o 4.2696  1.6918 0.0000  0.0000  ?       ?       0.1049  0.2144  ?       ?      4.2696  1.6918 ?              ?         
1 1 1 4   36 11 o 23.894  2.9314 0.0000  0.0000  ?       ?       6.1837  1.4009  ?       ?      23.894  2.9314 ?              ?         
1 1 1 4   36 12 o 8.6496  2.0539 0.0000  0.0000  ?       ?       0.8138  0.3505  ?       ?      8.6496  2.0539 ?              ?         
1 1 1 4   36 13 o 10.044  1.9024 0.0000  0.0000  ?       ?       1.0973  0.3683  ?       ?      10.044  1.9024 ?              ?         
1 1 1 4   36 14 o 13.484  1.2823 1.6306  0.1920  1.1509  0.2593  2.9977  0.7391  10.553  1.2287 16.416  2.2512 -5.862974      2.564682  
1 1 1 4   36 15 o 7.4580  2.1856 0.0000  0.0000  ?       ?       0.6582  0.3468  ?       ?      7.4580  2.1856 ?              ?         
1 1 1 4   37 0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 4   37 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 4   37 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 4   37 3  o 8.7732  1.1949 0.0000  0.0000  ?       ?       0.7741  0.2097  ?       ?      8.7732  1.1949 ?              ?         
1 1 1 4   37 4  o 9.9293  1.1855 0.0000  0.0000  ?       ?       0.9924  0.2354  ?       ?      9.9293  1.1855 ?              ?         
1 1 1 4   37 5  o 13.842  1.3527 0.0000  0.0000  ?       ?       1.9319  0.3745  ?       ?      13.842  1.3527 ?              ?         
1 1 1 4   37 6  o 12.983  1.3675 0.0000  0.0000  ?       ?       1.7019  0.3551  ?       ?      12.983  1.3675 ?              ?         
1 1 1 4   37 7  o 18.117  2.5774 0.0000  0.0000  ?       ?       3.4222  0.9339  ?       ?      18.117  2.5774 ?              ?         
1 1 1 4   37 8  o 27.640  3.1334 0.0000  0.0000  ?       ?       8.1623  1.7321  ?       ?      27.640  3.1334 ?              ?         
1 1 1 4   37 9  o 20.380  2.7646 0.0000  0.0000  ?       ?       4.4213  1.1268  ?       ?      20.380  2.7646 ?              ?         
1 1 1 4   37 10 o 7.0791  1.8052 0.0000  0.0000  ?       ?       0.5371  0.2564  ?       ?      7.0791  1.8052 ?              ?         
1 1 1 4   37 11 o 29.710  5.5462 0.0000  0.0000  ?       ?       12.035  3.1730  ?       ?      29.710  5.5462 ?              ?         
1 1 1 4   37 12 o 12.959  1.9456 0.0000  0.0000  ?       ?       1.7808  0.5042  ?       ?      12.959  1.9456 ?              ?         
1 1 1 4   37 13 o 7.4033  2.2213 0.0000  0.0000  ?       ?       0.6201  0.3549  ?       ?      7.4033  2.2213 ?              ?         
1 1 1 4   37 14 o 11.291  3.0915 0.0000  0.0000  ?       ?       1.6843  0.7183  ?       ?      11.291  3.0915 ?              ?         
1 1 1 4   37 15 o 11.363  3.6790 0.0000  0.0000  ?       ?       2.1288  0.9528  ?       ?      11.363  3.6790 ?              ?         
1 1 1 4   38 0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 4   38 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 4   38 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 4   38 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 4   38 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 4   38 5  f 13.405  1.8759 0.0000  0.0000  ?       ?       1.8375  0.5029  ?       ?      13.405  1.8759 ?              ?         
1 1 1 4   38 6  o 17.293  2.2087 0.0000  0.0000  ?       ?       3.0895  0.7639  ?       ?      17.293  2.2087 ?              ?         
1 1 1 4   38 7  o 4.5337  1.4675 0.0000  0.0000  ?       ?       0.2032  0.1516  ?       ?      4.5337  1.4675 ?              ?         
1 1 1 4   38 8  o 17.949  3.5071 0.0000  0.0000  ?       ?       3.6644  1.2141  ?       ?      17.949  3.5071 ?              ?         
1 1 1 4   38 9  o 11.518  1.4212 0.0000  0.0000  ?       ?       1.3554  0.3274  ?       ?      11.518  1.4212 ?              ?         
1 1 1 4   38 10 o 15.557  2.1875 0.0000  0.0000  ?       ?       2.5627  0.6806  ?       ?      15.557  2.1875 ?              ?         
1 1 1 4   38 11 o 26.545  5.9911 0.0000  0.0000  ?       ?       11.261  3.1053  ?       ?      26.545  5.9911 ?              ?         
1 1 1 4   38 12 o 8.6169  1.7769 0.0000  0.0000  ?       ?       0.8171  0.2958  ?       ?      8.6169  1.7769 ?              ?         
1 1 1 4   38 13 o 7.6294  2.0285 0.0000  0.0000  ?       ?       0.6708  0.3149  ?       ?      7.6294  2.0285 ?              ?         
1 1 1 4   38 14 o 13.377  4.9344 0.0000  0.0000  ?       ?       4.1392  1.7408  ?       ?      13.377  4.9344 ?              ?         
1 1 1 4   39 0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 4   39 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 4   39 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 4   39 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 4   39 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 4   39 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 4   39 6  f 8.1996  1.1873 0.0000  0.0000  ?       ?       0.6807  0.1947  ?       ?      8.1996  1.1873 ?              ?         
1 1 1 4   39 7  o 14.700  2.0525 0.0000  0.0000  ?       ?       2.2502  0.6034  ?       ?      14.700  2.0525 ?              ?         
1 1 1 4   39 8  o 14.904  2.3077 0.0000  0.0000  ?       ?       2.3534  0.6879  ?       ?      14.904  2.3077 ?              ?         
1 1 1 4   39 9  o 16.809  4.7400 0.0000  0.0000  ?       ?       3.8628  1.6622  ?       ?      16.809  4.7400 ?              ?         
1 1 1 4   39 10 o 16.598  2.3864 0.0000  0.0000  ?       ?       3.0274  0.7922  ?       ?      16.598  2.3864 ?              ?         
1 1 1 4   39 11 o 14.215  2.9906 0.0000  0.0000  ?       ?       2.4703  0.8234  ?       ?      14.215  2.9906 ?              ?         
1 1 1 4   39 12 o 7.6983  1.8292 0.0000  0.0000  ?       ?       0.6700  0.2779  ?       ?      7.6983  1.8292 ?              ?         
1 1 1 4   39 13 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 4   40 0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 4   40 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 4   40 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 4   40 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 4   40 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 4   40 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 4   40 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 4   40 7  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 4   40 8  o 7.7933  2.4198 0.0000  0.0000  ?       ?       0.6699  0.4163  ?       ?      7.7933  2.4198 ?              ?         
1 1 1 4   40 9  o 7.9555  2.2643 0.0000  0.0000  ?       ?       0.7165  0.3776  ?       ?      7.9555  2.2643 ?              ?         
1 1 1 4   40 10 o 9.0868  2.0542 0.0000  0.0000  ?       ?       0.9357  0.3646  ?       ?      9.0868  2.0542 ?              ?         
1 1 1 4   40 11 o 15.916  4.4733 0.0000  0.0000  ?       ?       4.2013  1.4828  ?       ?      15.916  4.4733 ?              ?         
1 1 1 4   40 12 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 4   41 0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 4   41 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 4   41 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 4   41 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 4   41 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 4   41 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 4   41 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 4   41 7  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 4   41 8  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 4   41 9  o 8.7457  1.6841 0.0000  0.0000  ?       ?       0.8400  0.2841  ?       ?      8.7457  1.6841 ?              ?         
1 1 1 4   41 10 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 4   41 11 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 4   42 0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 4   42 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 4   42 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 4   42 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 4   42 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 4   42 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 4   42 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 4   42 7  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 4   42 8  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 4   42 9  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 4   42 10 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 4   43 0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 4   43 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 4   43 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 4   43 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 4   43 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 4   43 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 4   43 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 4   43 7  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 4   43 8  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 4   44 0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 4   44 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 4   44 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 4   44 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 4   44 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 4   44 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 4   44 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 4   45 0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 4   45 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 4   45 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 4   45 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 4   45 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 5   0  0  o 47.786  2.5483 23.051  2.4208  23.051  2.4208  23.051  2.4208  47.786  2.5483 47.786  2.5483 0.000000       0.000000  
1 1 1 5   0  1  o 63.568  2.4965 40.634  3.1633  40.634  3.1633  40.634  3.1633  63.568  2.4965 63.568  2.4965 0.000000       0.000000  
1 1 1 5   0  2  o 65.553  1.5225 43.179  1.3644  43.409  2.3897  42.874  3.1800  65.794  1.8192 65.313  2.4419 0.000000       0.000000  
1 1 1 5   0  3  o 74.169  1.7403 55.035  1.8021  57.656  3.9863  52.873  3.2888  75.756  2.6380 72.581  2.2705 -0.000000      0.000000  
1 1 1 5   0  4  o 61.941  1.5748 38.527  1.3748  39.037  2.8161  38.041  2.6862  62.338  2.2652 61.545  2.1884 -0.000000      0.000000  
1 1 1 5   0  5  o 195.133 2.4313 381.110 6.6970  394.418 13.891  368.722 12.931  198.416 3.5029 191.851 3.3724 0.000000       0.000000  
1 1 1 5   0  6  o 86.926  2.0569 75.163  2.4498  71.054  4.2321  80.811  5.8169  84.164  2.5192 89.689  3.2522 0.000000       0.000000  
1 1 1 5   0  7  o 204.849 2.4003 420.698 6.9391  403.568 14.079  437.347 13.683  200.718 3.5096 208.979 3.2756 0.000000       0.000000  
1 1 1 5   0  8  o 289.561 2.8255 850.069 10.660  885.437 17.560  795.432 27.127  297.432 2.9526 281.691 4.8183 -0.000000      0.000000  
1 1 1 5   0  9  o 32.396  2.4463 10.539  0.9845  9.7024  1.5235  12.066  2.7831  30.840  2.5020 33.952  4.2044 0.000000       0.000000  
1 1 1 5   0  10 o 45.767  4.5095 24.064  2.1360  28.341  3.4209  16.953  5.6869  52.910  3.2584 38.625  8.4099 -0.000000      0.000000  
1 1 1 5   0  11 o 48.856  2.3310 22.206  1.2668  29.775  4.4801  19.221  1.7662  54.022  4.1964 43.690  2.0308 0.000000       0.000000  
1 1 1 5   0  12 o 233.880 2.8452 551.621 9.1346  532.497 20.951  566.405 16.196  230.127 4.5561 237.632 3.4094 0.000000       0.000000  
1 1 1 5   0  13 o 102.672 3.0011 108.540 4.0859  118.235 7.0533  95.191  9.7122  108.455 3.2582 96.890  5.0409 -0.000000      0.000000  
1 1 1 5   0  14 o 7.6078  2.4698 0.8108  0.2795  1.1230  0.6931  0.5999  0.4684  8.8528  3.8271 6.3627  3.1230 -0.000000      0.000000  
1 1 1 5   0  15 o 19.752  1.5985 3.9872  0.4275  4.6850  1.0094  3.4745  0.7416  21.220  2.4331 18.285  2.0739 -0.000000      0.000000  
1 1 1 5   0  16 o 68.099  3.6099 46.948  4.8875  46.948  4.8875  46.948  4.8875  68.099  3.6099 68.099  3.6099 0.000000       0.000000  
1 1 1 5   0  17 o 118.800 3.3777 142.081 8.0112  142.081 8.0112  142.081 8.0112  118.800 3.3777 118.800 3.3777 -0.000000      0.000000  
1 1 1 5   0  18 o 34.682  1.6874 12.130  1.1646  12.130  1.1646  12.130  1.1646  34.682  1.6874 34.682  1.6874 0.000000       0.000000  
1 1 1 5   0  19 o 3.2054  2.2681 -0.5729 0.5499  -0.5729 0.5499  -0.5729 0.5499  3.2054  2.2681 3.2054  2.2681 -0.000000      0.000000  
1 1 1 5   0  20 o 42.527  2.2182 18.340  1.8758  18.340  1.8758  18.340  1.8758  42.527  2.2182 42.527  2.2182 0.000000       0.000000  
1 1 1 5   0  21 o 41.332  2.9673 17.618  2.4275  17.618  2.4275  17.618  2.4275  41.332  2.9673 41.332  2.9673 -0.000000      0.000000  
1 1 1 5   0  22 o 4.4745  2.7780 0.1720  0.4842  0.1720  0.4842  0.1720  0.4842  4.4745  2.7780 4.4745  2.7780 0.000000       0.000000  
1 1 1 5   0  23 o 4.6899  3.1155 -0.0808 0.7429  -0.0808 0.7429  -0.0808 0.7429  4.6899  3.1155 4.6899  3.1155 0.000000       0.000000  
1 1 1 5   0  24 o 27.569  5.6163 9.8770  2.7417  9.8770  2.7417  9.8770  2.7417  27.569  5.6163 27.569  5.6163 0.000000       0.000000  
1 1 1 5   0  25 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 5   1  0  o 83.973  1.5725 70.793  1.7895  69.591  4.2770  71.657  3.0769  83.338  2.5660 84.608  1.8183 -1.270142      3.144967  
1 1 1 5   1  1  o 204.993 1.8908 422.618 5.2888  411.411 12.389  430.966 9.2284  202.545 3.0583 207.441 2.2243 -4.896027      3.781629  
1 1 1 5   1  2  o 92.000  1.8407 85.127  2.3154  82.681  5.3910  86.968  4.0584  90.809  2.9683 93.190  2.1775 -2.381187      3.681353  
1 1 1 5   1  3  o 116.713 1.9865 135.943 3.0643  139.298 7.8316  133.787 5.0340  117.838 3.3230 115.588 2.1776 2.250069       3.972945  
1 1 1 5   1  4  o 85.158  1.5785 73.024  1.8455  69.506  4.2197  75.759  3.2799  83.311  2.5325 87.005  1.8849 -3.694397      3.156955  
1 1 1 5   1  5  o 168.798 1.8068 285.169 4.3029  286.062 8.9696  284.345 8.2702  169.045 2.6530 168.550 2.4533 0.4954071      3.613507  
1 1 1 5   1  6  o 273.807 2.2081 751.549 8.4063  759.477 15.253  741.816 18.728  275.454 2.7687 272.161 3.4405 3.292847       4.416193  
1 1 1 5   1  7  o 161.463 1.6105 260.651 3.6623  265.168 7.7704  256.624 6.9272  162.780 2.3868 160.146 2.1628 2.633316       3.220933  
1 1 1 5   1  8  o 159.242 1.7166 253.546 3.8621  243.945 7.4728  263.815 7.9932  156.127 2.3932 162.358 2.4616 -6.230621      3.433189  
1 1 1 5   1  9  o 190.228 1.5518 362.199 4.1675  360.628 8.6145  363.671 8.0731  189.823 2.2691 190.632 2.1174 -0.8093567     3.103609  
1 1 1 5   1  10 o 50.890  1.9113 25.920  1.3746  27.358  2.8196  24.553  2.6822  52.266  2.6974 49.513  2.7085 2.752956       3.822551  
1 1 1 5   1  11 o 48.013  1.5262 23.089  1.0353  22.701  2.1089  23.464  2.0338  47.614  2.2145 48.411  2.1006 -0.7970276     3.052318  
1 1 1 5   1  12 o 91.684  1.7527 84.389  2.2682  90.108  4.5234  78.637  4.5495  94.813  2.3854 88.556  2.5687 6.257118       3.505498  
1 1 1 5   1  13 o 115.723 1.7437 134.273 2.8529  139.199 5.7936  129.494 5.6205  117.814 2.4588 113.631 2.4731 4.183243       3.487402  
1 1 1 5   1  14 o 138.877 1.7658 193.718 3.4184  191.515 7.5479  195.542 6.2482  138.109 2.7326 139.646 2.2371 -1.537796      3.531546  
1 1 1 5   1  15 o 119.748 1.3389 143.051 2.2096  148.378 5.1439  139.040 3.8734  121.666 2.1139 117.830 1.6436 3.835495       2.677730  
1 1 1 5   1  16 o 75.941  2.3845 58.095  2.5330  58.359  4.6770  57.784  5.5258  76.174  3.0699 75.708  3.6495 0.4661942      4.768977  
1 1 1 5   1  17 o 89.982  2.2971 81.491  2.9119  84.006  6.1895  79.256  5.4989  91.260  3.3912 88.705  3.0995 2.554657       4.594234  
1 1 1 5   1  18 f 88.097  2.8651 78.867  3.5680  77.821  7.2204  79.888  7.0534  87.493  4.1262 88.700  3.9760 -1.206215      5.730139  
1 1 1 5   1  19 o 20.490  1.3281 4.0923  0.3714  3.3968  0.6192  5.1350  0.9283  18.391  1.6833 22.589  2.0548 -4.197617      2.656261  
1 1 1 5   1  20 o 11.711  1.2315 1.3706  0.2022  1.1291  0.3711  1.6596  0.4441  10.586  1.7529 12.836  1.7301 -2.249480      2.462954  
1 1 1 5   1  21 o 66.816  4.6919 51.894  4.4276  55.915  9.0828  48.070  8.6389  69.479  6.5364 64.153  6.7330 5.325279       9.383880  
1 1 1 5   1  22 o 38.141  7.6991 26.789  4.3581  27.404  8.8661  26.195  8.5712  38.408  10.985 37.874  10.791 0.5339165      15.39827  
1 1 1 5   1  23 o 15.746  2.3179 2.6832  0.5054  1.6605  0.8670  4.1128  1.2118  12.056  3.4311 19.437  3.1174 -7.380830      4.635806  
1 1 1 5   1  24 o 7.8747  2.0420 0.5588  0.3117  0.1689  0.5908  0.9943  0.6597  6.4215  2.7022 9.3279  3.0621 -2.906413      4.083907  
1 1 1 5   1  25 o 7.9196  2.8226 0.7294  0.5653  0.7294  0.5653  ?       ?       7.9196  2.8226 ?       ?      ?              ?         
1 1 1 5   2  0  o 119.839 1.7544 143.861 2.9721  142.575 5.8347  145.195 6.0580  119.297 2.4455 120.381 2.5162 -1.084953      3.508759  
1 1 1 5   2  1  o 160.932 1.6286 259.699 3.6795  263.742 6.9169  255.104 7.8615  162.290 2.1310 159.573 2.4633 2.716614       3.257144  
1 1 1 5   2  2  o 190.047 1.7013 361.979 4.5687  353.263 9.2703  370.449 9.0082  187.782 2.4684 192.313 2.3421 -4.530975      3.402679  
1 1 1 5   2  3  o 155.669 2.1255 242.430 4.4555  245.819 10.915  240.092 7.5284  156.518 3.4870 154.820 2.4313 1.697983       4.250932  
1 1 1 5   2  4  o 137.173 2.0279 188.400 3.7608  189.026 9.1002  187.960 6.4098  137.327 3.3133 137.019 2.3390 0.3080444      4.055758  
1 1 1 5   2  5  o 154.582 2.0939 238.858 4.3545  241.462 10.682  237.067 7.3511  155.258 3.4401 153.906 2.3882 1.351440       4.187772  
1 1 1 5   2  6  o 165.814 1.6729 275.378 3.7215  273.838 9.1353  276.436 6.2798  165.402 2.7615 166.227 1.8889 -0.8248749     3.345776  
1 1 1 5   2  7  o 157.198 1.9951 249.457 4.2319  235.350 10.071  259.681 7.2987  153.303 3.2848 161.092 2.2654 -7.788849      3.990217  
1 1 1 5   2  8  o 114.040 2.5000 129.073 3.9281  139.349 9.2583  121.500 6.8230  117.924 3.9255 110.156 3.0970 7.768013       5.000096  
1 1 1 5   2  9  o 64.356  1.4165 41.498  1.1903  41.212  3.0826  41.677  1.9390  64.167  2.4021 64.546  1.5021 -0.3790817     2.833026  
1 1 1 5   2  10 o 84.364  1.9069 71.325  2.2369  70.886  4.9946  71.681  4.0512  84.115  2.9689 84.613  2.3940 -0.4983368     3.813860  
1 1 1 5   2  11 o 85.465  1.5695 72.891  1.8622  70.936  3.3250  75.381  4.2331  84.179  1.9750 86.752  2.4398 -2.573219      3.138951  
1 1 1 5   2  12 o 94.312  1.3160 89.365  1.7042  91.187  3.0110  86.989  3.9265  95.442  1.5774 93.181  2.1069 2.261040       2.631973  
1 1 1 5   2  13 o 45.892  1.5295 21.148  0.9737  20.755  2.1817  21.464  1.7587  45.495  2.3977 46.289  1.8997 -0.7943726     3.059065  
1 1 1 5   2  14 o 67.202  1.4130 45.407  1.2987  44.263  3.0255  46.267  2.2754  66.437  2.2770 67.968  1.6739 -1.531456      2.826011  
1 1 1 5   2  15 o 62.504  1.7428 39.203  1.5289  39.062  3.2871  39.326  2.8585  62.385  2.6345 62.624  2.2823 -0.2395706     3.485586  
1 1 1 5   2  16 o 56.343  1.9564 31.893  1.5588  31.464  3.1041  32.326  3.1312  55.962  2.7734 56.725  2.7600 -0.7629128     3.912719  
1 1 1 5   2  17 o 35.483  1.5777 12.605  0.7864  12.155  1.4593  13.131  1.7056  34.806  2.0964 36.161  2.3583 -1.355473      3.155390  
1 1 1 5   2  18 o 50.635  1.7691 25.964  1.2541  28.444  2.4133  23.280  2.6109  53.197  2.2683 48.073  2.7155 5.124004       3.538232  
1 1 1 5   2  19 o 12.928  1.5420 1.6992  0.2707  1.6069  0.4830  1.8169  0.6161  12.641  1.9105 13.215  2.4211 -0.5741577     3.084073  
1 1 1 5   2  20 o 24.919  1.4804 6.2375  0.5176  6.8478  1.1428  5.7324  0.9459  26.012  2.1967 23.826  1.9851 2.186594       2.960788  
1 1 1 5   2  21 o 35.168  1.5559 12.608  0.7724  13.478  1.5447  11.738  1.5449  36.406  2.1216 33.931  2.2765 2.475143       3.111856  
1 1 1 5   2  22 o 28.462  1.8277 8.3829  0.7254  7.8157  1.3001  9.0989  1.6412  27.475  2.3660 29.450  2.7863 -1.975630      3.655388  
1 1 1 5   2  23 o 27.060  2.0640 7.8988  0.7882  7.2299  1.5542  8.5870  1.5993  25.836  3.0077 28.284  2.8273 -2.447189      4.127934  
1 1 1 5   2  24 f 9.4832  2.2935 0.9821  0.3806  0.5471  0.7104  1.4841  0.8200  7.8836  3.0936 11.083  3.3867 -3.199143      4.586937  
1 1 1 5   2  25 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 5   3  0  o 39.287  1.5679 15.489  0.8358  15.272  1.9938  15.645  1.4391  39.041  2.5534 39.533  1.8200 -0.4923401     3.135708  
1 1 1 5   3  1  o 77.266  1.4767 59.823  1.6094  60.872  3.1099  58.697  3.3358  77.974  1.9942 76.559  2.1786 1.414192       2.953476  
1 1 1 5   3  2  o 155.424 1.7121 241.900 3.7612  237.338 7.3484  246.684 7.7050  153.928 2.3870 156.921 2.4550 -2.993988      3.424144  
1 1 1 5   3  3  o 113.431 1.5408 128.655 2.4670  133.892 5.1665  123.869 4.7216  115.633 2.2340 111.228 2.1225 4.404999       3.081513  
1 1 1 5   3  4  o 250.774 1.7891 629.568 6.3441  640.265 12.861  619.153 12.520  252.875 2.5429 248.674 2.5174 4.200928       3.578219  
1 1 1 5   3  5  o 153.716 2.0672 234.882 4.1473  229.340 6.6928  243.911 10.904  151.388 2.2105 156.044 3.4940 -4.655258      4.134484  
1 1 1 5   3  6  o 25.219  1.9140 6.4379  0.6703  5.5854  1.4228  7.1973  1.2673  23.620  3.0117 26.818  2.3628 -3.198338      3.827967  
1 1 1 5   3  7  o 86.701  2.0081 75.097  2.4392  77.171  5.3430  73.354  4.4881  87.794  3.0429 85.608  2.6213 2.185356       4.016284  
1 1 1 5   3  8  o 74.083  1.9373 55.003  1.9388  54.561  4.6830  55.316  3.3086  73.815  3.1721 74.350  2.2250 -0.5347672     3.874662  
1 1 1 5   3  9  o 176.418 1.9224 312.980 4.6591  301.538 10.681  321.833 8.2639  173.515 3.0778 179.320 2.3042 -5.804596      3.844772  
1 1 1 5   3  10 o 118.659 2.0557 141.216 3.4359  144.144 6.5850  138.021 7.1847  119.959 2.7447 117.359 3.0610 2.599640       4.111308  
1 1 1 5   3  11 o 77.175  1.6341 59.481  1.7745  62.554  3.8205  56.815  3.3134  79.026  2.4173 75.324  2.1994 3.701759       3.268128  
1 1 1 5   3  12 o 120.557 1.9835 145.809 3.3712  146.046 7.0676  145.593 6.4458  120.633 2.9294 120.481 2.6750 0.1512909      3.966994  
1 1 1 5   3  13 o 20.256  1.1900 4.1038  0.3405  3.8178  0.6581  4.4103  0.7053  19.525  1.6853 20.986  1.6805 -1.460625      2.379972  
1 1 1 5   3  14 o 36.725  1.1792 13.462  0.6050  14.012  1.3461  13.012  1.0990  37.400  1.7997 36.050  1.5243 1.349583       2.358443  
1 1 1 5   3  15 o 44.355  1.4977 19.705  0.9384  20.295  1.9445  19.155  1.8137  44.995  2.1609 43.716  2.0744 1.278755       2.995404  
1 1 1 5   3  16 o 34.550  1.3380 12.037  0.6368  12.550  1.1421  11.390  1.4391  35.398  1.6132 33.702  2.1351 1.696064       2.675967  
1 1 1 5   3  17 o 73.316  2.0181 54.071  2.0886  53.613  4.0267  54.565  4.3395  73.008  2.7577 73.623  2.9471 -0.6148758     4.036144  
1 1 1 5   3  18 o 25.516  1.5349 6.5395  0.5530  6.6297  1.1480  6.4557  1.0669  25.682  2.2350 25.350  2.1043 0.3319473      3.069803  
1 1 1 5   3  19 o 63.758  2.2056 41.386  1.9722  39.709  4.1941  42.875  3.7226  62.459  3.3575 65.058  2.8610 -2.598804      4.411139  
1 1 1 5   3  20 o 56.256  2.3142 32.713  1.8060  30.536  3.9608  34.537  3.3198  54.345  3.6441 58.166  2.8537 -3.820892      4.628490  
1 1 1 5   3  21 o 13.125  1.4531 1.7330  0.2667  1.9804  0.6020  1.5361  0.4790  13.947  2.1581 12.304  1.9465 1.643038       2.906228  
1 1 1 5   3  22 o 28.642  1.5392 8.5263  0.6146  7.4153  1.2808  9.5513  1.1817  26.744  2.3946 30.541  1.9346 -3.797121      3.078414  
1 1 1 5   3  23 f 13.775  2.2002 2.1336  0.4067  2.1101  0.9794  2.1504  0.6955  13.497  3.5719 14.053  2.5700 -0.5556717     4.400405  
1 1 1 5   3  24 o 12.247  2.1888 1.7290  0.3551  1.5707  0.5621  2.0005  0.9641  11.818  2.4594 12.675  3.6214 -0.8567924     4.377581  
1 1 1 5   3  25 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 5   4  0  o 77.642  1.3027 60.094  1.4177  63.570  3.1225  57.204  2.5967  79.685  1.9593 75.599  1.7174 4.085037       2.605437  
1 1 1 5   4  1  o 157.282 1.7216 247.803 3.8291  245.118 7.6047  250.527 7.7125  156.424 2.4308 158.140 2.4385 -1.715714      3.443122  
1 1 1 5   4  2  o 37.027  1.4557 13.785  0.7556  14.594  1.4368  12.886  1.5939  38.183  1.8815 35.872  2.2217 2.310749       2.911340  
1 1 1 5   4  3  o 182.671 1.8690 334.191 4.8269  339.662 9.8368  328.920 9.4773  184.135 2.6711 181.206 2.6151 2.928299       3.738082  
1 1 1 5   4  4  o 110.558 1.6389 122.308 2.5588  123.577 5.2976  121.123 4.9495  111.110 2.3840 110.007 2.2496 1.102608       3.277833  
1 1 1 5   4  5  o 188.530 1.7938 356.379 4.7561  366.970 9.0644  344.686 10.007  191.493 2.3668 185.567 2.6963 5.925858       3.587672  
1 1 1 5   4  6  o 81.310  1.8319 65.897  2.0118  67.725  4.9176  64.632  3.4048  82.249  2.9895 80.372  2.1181 1.877647       3.663786  
1 1 1 5   4  7  o 94.987  1.5268 90.316  2.0396  90.850  3.8528  89.715  4.3338  95.289  2.0216 94.685  2.2885 0.6038971      3.053594  
1 1 1 5   4  8  o 286.150 2.5107 820.137 10.158  828.161 20.602  812.333 20.038  287.526 3.5827 284.774 3.5183 2.751923       5.021307  
1 1 1 5   4  9  o 89.584  1.7074 81.019  2.0697  76.224  4.8892  84.540  3.5889  87.251  2.8018 91.917  1.9523 -4.666077      3.414870  
1 1 1 5   4  10 o 60.695  1.9215 36.797  1.6210  37.883  3.6652  35.935  2.9066  61.485  2.9805 59.904  2.4260 1.580734       3.843075  
1 1 1 5   4  11 o 52.006  1.6887 27.028  1.2353  28.155  2.6593  26.050  2.3069  53.011  2.5082 51.001  2.2616 2.010811       3.377302  
1 1 1 5   4  12 o 16.827  1.1434 2.8366  0.2705  2.3907  0.5218  3.3164  0.5615  15.453  1.6885 18.202  1.5424 -2.749377      2.286875  
1 1 1 5   4  13 f 32.156  1.0126 10.327  0.4550  10.087  0.8292  10.620  1.0081  31.745  1.3061 32.567  1.5478 -0.8220501     2.025205  
1 1 1 5   4  14 o 16.370  1.1736 2.6837  0.2697  3.1957  0.5652  2.2164  0.5159  17.864  1.5820 14.875  1.7340 2.988869       2.347189  
1 1 1 5   4  15 o 70.366  1.9518 49.574  1.9369  46.204  3.6642  53.352  4.1090  67.843  2.7005 72.889  2.8187 -5.046494      3.903540  
1 1 1 5   4  16 o 60.446  2.0130 36.398  1.6935  33.742  3.0096  39.815  3.8727  57.971  2.5958 62.921  3.0774 -4.950035      4.026009  
1 1 1 5   4  17 f 47.333  1.4791 22.419  0.9815  21.692  1.8066  23.283  2.1490  46.507  1.9423 48.159  2.2312 -1.652245      2.958153  
1 1 1 5   4  18 o 31.610  1.3499 10.053  0.6001  9.6327  1.2571  10.437  1.1483  30.968  2.0297 32.252  1.7802 -1.284119      2.699779  
1 1 1 5   4  19 o 37.291  1.8504 13.916  0.9560  12.824  1.6757  15.368  2.2261  35.646  2.3505 38.937  2.8586 -3.290985      3.700811  
1 1 1 5   4  20 o 47.510  2.2463 22.889  1.4288  24.734  3.6050  21.679  2.3670  48.860  3.6891 46.160  2.5639 2.700073       4.492524  
1 1 1 5   4  21 o 11.866  1.9853 1.5300  0.2908  1.1737  0.9194  1.6948  0.4254  10.784  3.6148 12.947  1.6429 -2.162659      3.970650  
1 1 1 5   4  22 o 18.755  2.3935 3.8417  0.6177  3.5582  1.2678  4.1111  1.2046  17.825  3.6816 19.685  3.0596 -1.859890      4.787022  
1 1 1 5   4  23 o 30.843  2.2707 10.363  0.9831  8.7528  1.8072  12.285  2.1558  28.246  3.1990 33.441  3.2233 -5.194799      4.541333  
1 1 1 5   4  24 o 7.5081  1.9220 0.5130  0.2706  0.1805  0.4926  0.9184  0.6005  6.0312  2.4984 8.9850  2.9215 -2.953793      3.844097  
1 1 1 5   4  25 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 5   5  0  o 141.889 1.6264 201.618 3.2632  204.406 6.6072  198.898 6.4476  142.857 2.3125 140.921 2.2877 1.935455       3.252871  
1 1 1 5   5  1  o 24.395  1.9108 5.9391  0.6561  6.8556  1.4028  5.1339  1.2325  26.156  2.6816 22.634  2.7227 3.522003       3.821500  
1 1 1 5   5  2  o 211.160 1.6051 446.387 4.7911  438.744 9.3846  454.359 9.7884  209.318 2.2417 213.003 2.2977 -3.684891      3.210107  
1 1 1 5   5  3  o 160.236 1.6551 257.449 3.7183  262.330 6.9585  251.849 7.9853  161.884 2.1492 158.587 2.5176 3.296951       3.310234  
1 1 1 5   5  4  o 90.599  1.5243 82.138  1.9528  81.613  3.8712  82.672  3.9407  90.307  2.1434 90.891  2.1678 -0.5835724     3.048509  
1 1 1 5   5  5  o 87.431  1.5149 76.549  1.8549  77.269  3.4439  75.709  4.0203  87.881  1.9594 86.981  2.3110 0.9003296      3.029873  
1 1 1 5   5  6  o 154.400 1.6806 238.446 3.6655  242.739 7.5748  234.420 7.1024  155.743 2.4318 153.056 2.3202 2.687057       3.361107  
1 1 1 5   5  7  o 170.999 1.8765 293.238 4.5149  303.076 8.6426  282.476 9.4535  174.018 2.4833 167.980 2.8139 6.037781       3.752918  
1 1 1 5   5  8  o 156.954 1.8114 246.654 3.9701  247.435 7.2809  245.717 8.7310  157.241 2.3152 156.667 2.7865 0.5735321      3.622799  
1 1 1 5   5  9  o 48.122  2.2201 23.202  1.5013  23.327  2.8246  23.060  3.2047  48.266  2.9261 47.978  3.3397 0.2870865      4.440252  
1 1 1 5   5  10 o 11.107  1.9714 1.3101  0.2993  0.6674  0.8958  1.6325  0.4494  9.4428  3.5284 12.772  1.7593 -3.329217      3.942723  
1 1 1 5   5  11 o 140.767 1.7282 199.010 3.4195  190.448 7.1843  206.786 6.5253  137.852 2.6058 143.682 2.2708 -5.829193      3.456360  
1 1 1 5   5  12 o 88.822  1.5711 79.397  1.9392  75.758  4.2750  82.418  3.5492  86.931  2.4588 90.713  1.9563 -3.781822      3.142124  
1 1 1 5   5  13 o 40.060  1.4911 16.080  0.8412  16.219  1.7815  15.957  1.5937  40.218  2.2148 39.902  1.9970 0.3161316      2.982197  
1 1 1 5   5  14 o 49.963  1.3262 24.966  0.9159  25.381  2.1001  24.645  1.6243  50.319  2.0868 49.607  1.6371 0.7119713      2.652351  
1 1 1 5   5  15 f 63.513  1.7130 40.589  1.5032  39.460  3.3994  41.484  2.6948  62.693  2.7111 64.332  2.0944 -1.639259      3.425917  
1 1 1 5   5  16 o 77.438  2.1042 59.969  2.2672  57.336  4.0544  63.309  5.1432  75.558  2.6830 79.317  3.2422 -3.759575      4.208339  
1 1 1 5   5  17 o 30.105  1.5171 9.0511  0.6427  8.2754  1.1932  9.9565  1.3929  28.718  2.0775 31.493  2.2114 -2.775028      3.034188  
1 1 1 5   5  18 o 25.057  1.4814 6.2706  0.5220  7.1798  1.1345  5.4957  0.9669  26.727  2.1224 23.386  2.0673 3.340485       2.962821  
1 1 1 5   5  19 o 43.487  1.6722 19.218  1.0111  17.908  2.2026  20.330  1.8691  42.060  2.6184 44.915  2.0807 -2.854660      3.344438  
1 1 1 5   5  20 o 17.089  1.7481 3.1209  0.3861  2.3464  0.8572  3.7556  0.7026  14.887  2.9844 19.291  1.8210 -4.404120      3.496151  
1 1 1 5   5  21 o 20.179  1.4289 4.1056  0.3953  4.4234  0.9433  3.8764  0.6803  20.798  2.2678 19.559  1.7391 1.239241       2.857877  
1 1 1 5   5  22 o 33.194  1.8271 11.593  0.8468  9.9851  1.7406  13.116  1.6492  30.797  2.8258 35.591  2.3169 -4.793608      3.654218  
1 1 1 5   5  23 o 12.032  2.0662 1.6290  0.3496  1.4281  0.7067  1.8256  0.6918  11.246  3.0606 12.819  2.7765 -1.573656      4.132395  
1 1 1 5   5  24 o 17.078  2.5183 3.6066  0.5850  3.9720  1.0475  3.1444  1.3251  18.789  2.7876 15.368  4.1948 3.420777       5.036586  
1 1 1 5   5  25 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 5   6  0  o 98.425  1.4733 97.159  2.0443  92.838  4.2084  101.242 3.9755  96.287  2.1853 100.563 1.9766 -4.276154      2.946633  
1 1 1 5   6  1  o 83.263  1.2949 69.402  1.5237  69.959  2.9933  68.825  3.1036  83.604  1.7901 82.921  1.8714 0.6837997      2.589766  
1 1 1 5   6  2  o 109.365 1.6053 119.747 2.4821  120.383 5.0402  119.131 4.8905  109.649 2.2983 109.081 2.2417 0.5682449      3.210533  
1 1 1 5   6  3  f 197.446 1.7048 390.262 4.7598  389.680 9.4428  390.853 9.5978  197.299 2.3930 197.593 2.4287 -0.2938538     3.409540  
1 1 1 5   6  4  o 326.448 1.9629 1066.62 9.0601  1085.82 18.421  1048.04 17.829  329.336 2.7967 323.560 2.7551 5.775848       3.925836  
1 1 1 5   6  5  o 77.520  1.3757 60.089  1.4984  60.627  3.2177  59.621  2.8041  77.842  2.0668 77.198  1.8162 0.6439590      2.751400  
1 1 1 5   6  6  o 207.306 1.6146 430.000 4.7330  437.447 9.5633  422.703 9.3708  209.083 2.2870 205.529 2.2797 3.553299       3.229109  
1 1 1 5   6  7  o 142.619 1.8439 203.752 3.6690  205.324 6.7199  201.861 8.0816  143.238 2.3457 142.000 2.8456 1.238113       3.687808  
1 1 1 5   6  8  o 181.407 2.1290 329.560 5.4592  314.467 10.813  344.950 11.026  177.208 3.0509 185.605 2.9703 -8.397064      4.257977  
1 1 1 5   6  9  o 38.352  2.3417 14.734  1.2700  14.953  2.5565  14.518  2.5238  38.634  3.3086 38.069  3.3148 0.5651474      4.683458  
1 1 1 5   6  10 o 54.272  1.4518 29.292  1.1077  33.516  2.4149  25.712  2.0465  57.862  2.0867 50.682  2.0190 7.180229       2.903589  
1 1 1 5   6  11 o 64.080  1.6673 41.210  1.4687  41.643  2.5924  40.645  3.3884  64.486  2.0101 63.674  2.6608 0.8115616      3.334665  
1 1 1 5   6  12 o 100.099 1.9130 100.444 2.7066  95.794  5.2937  105.308 5.5382  97.730  2.7084 102.469 2.7024 -4.739143      3.825988  
1 1 1 5   6  13 o 94.686  1.7033 89.278  2.1740  86.272  3.6519  93.700  5.3718  92.782  1.9680 96.590  2.7807 -3.807747      3.406674  
1 1 1 5   6  14 o 34.170  1.3564 11.721  0.6519  11.318  1.3697  12.088  1.2439  33.603  2.0381 34.737  1.7905 -1.134224      2.712900  
1 1 1 5   6  15 o 41.498  1.5737 17.268  0.9229  17.287  1.8884  17.249  1.8050  41.518  2.2742 41.478  2.1758 0.4047012E-01  3.147400  
1 1 1 5   6  16 o 14.266  1.4297 1.9298  0.2639  1.6063  0.4068  2.5268  0.7508  12.664  1.6062 15.869  2.3658 -3.204664      2.859475  
1 1 1 5   6  17 o 39.063  1.6051 15.271  0.8839  16.610  1.8833  14.086  1.6656  40.668  2.3155 37.458  2.2234 3.210045       3.210153  
1 1 1 5   6  18 o 47.661  1.7990 22.826  1.2092  21.219  2.2871  24.629  2.5659  45.894  2.4917 49.429  2.5956 -3.535038      3.597996  
1 1 1 5   6  19 o 17.739  1.5316 3.1593  0.3805  2.9841  0.6934  3.3723  0.8431  17.208  2.0147 18.270  2.3073 -1.062973      3.063160  
1 1 1 5   6  20 o 88.166  3.7167 83.736  4.5067  86.329  10.462  81.774  7.9171  88.484  5.9119 87.848  4.5061 0.6357727      7.433396  
1 1 1 5   6  21 o 50.087  2.4709 26.726  1.6938  24.812  3.8412  28.236  3.0297  48.054  3.9968 52.120  2.9065 -4.066322      4.941815  
1 1 1 5   6  22 o 7.2206  1.4361 0.4905  0.1859  -0.0613 0.4175  0.9334  0.3350  5.0396  2.1990 9.4015  1.8476 -4.361886      2.872159  
1 1 1 5   6  23 o 23.888  2.3646 6.3307  0.7920  5.1743  1.4785  7.6649  1.7058  21.477  3.4422 26.300  3.2430 -4.823629      4.729269  
1 1 1 5   6  24 o 10.517  2.4796 1.3496  0.4398  1.0844  0.9230  1.5910  0.8403  9.6999  3.5900 11.333  3.4215 -1.633593      4.959280  
1 1 1 5   6  25 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 5   7  0  o 80.547  1.2987 64.880  1.4692  65.730  3.1642  64.143  2.7428  81.035  1.9524 80.060  1.7130 0.9752731      2.597343  
1 1 1 5   7  1  o 51.435  1.4263 26.485  1.0373  25.896  2.0751  27.073  2.0742  50.863  2.0398 52.008  1.9941 -1.144230      2.852616  
1 1 1 5   7  2  o 212.305 1.6039 451.245 4.8149  458.602 9.6014  443.845 9.6584  214.044 2.2429 210.567 2.2934 3.476578       3.207836  
1 1 1 5   7  3  o 73.260  1.2079 53.696  1.2511  53.535  2.5299  53.854  2.4753  73.151  1.7292 73.369  1.6869 -0.2182693     2.415744  
1 1 1 5   7  4  o 154.251 2.0988 238.328 4.2984  238.792 7.1438  237.628 10.792  154.475 2.3123 154.028 3.5032 0.4470520      4.197533  
1 1 1 5   7  5  f 193.550 1.7130 374.555 4.6847  390.215 9.6805  359.870 9.0775  197.465 2.4512 189.635 2.3934 7.829758       3.425911  
1 1 1 5   7  6  o 179.184 1.7366 321.043 4.3389  318.456 7.8904  324.204 9.6397  178.396 2.2115 179.972 2.6781 -1.575897      3.473184  
1 1 1 5   7  7  o 195.278 1.8052 382.117 4.9723  393.638 9.6561  369.887 10.251  198.324 2.4344 192.232 2.6663 6.091721       3.610444  
1 1 1 5   7  8  o 61.960  1.9164 38.440  1.6786  39.945  3.3803  36.956  3.3344  63.166  2.6758 60.754  2.7442 2.411491       3.832780  
1 1 1 5   7  9  o 103.625 1.5981 107.408 2.3394  104.931 4.5258  110.060 4.8425  102.391 2.2101 104.859 2.3090 -2.468376      3.196261  
1 1 1 5   7  10 o 72.442  2.3527 52.796  2.3722  54.390  4.3483  50.883  5.2199  73.670  2.9512 71.214  3.6650 2.456062       4.705472  
1 1 1 5   7  11 o 12.930  1.2539 1.6751  0.2283  1.9128  0.4704  1.4510  0.4435  13.823  1.7014 12.038  1.8423 1.784805       2.507704  
1 1 1 5   7  12 o 84.721  1.8011 70.962  2.0138  76.686  5.2468  67.396  3.2681  87.412  3.0012 82.029  1.9920 5.382568       3.602128  
1 1 1 5   7  13 o 110.998 1.6543 123.292 2.5238  121.481 4.4167  125.705 5.8887  110.094 2.0059 111.902 2.6312 -1.807121      3.308594  
1 1 1 5   7  14 o 21.388  1.4698 4.5420  0.4400  5.5930  0.9751  3.6778  0.8018  23.621  2.0639 19.154  2.0931 4.467285       2.939568  
1 1 1 5   7  15 o 21.763  1.6778 4.7620  0.5128  5.5855  1.0564  3.9853  0.9964  23.599  2.2382 19.927  2.5001 3.672241       3.355586  
1 1 1 5   7  16 f 13.783  1.9719 1.9314  0.3352  1.8952  0.5157  1.9986  0.9581  13.751  1.8750 13.814  3.4695 -0.6327152E-01 3.943747  
1 1 1 5   7  17 o 84.605  3.8557 73.504  4.3234  72.031  10.792  74.489  7.2133  83.502  6.4619 85.708  4.2080 -2.206047      7.711302  
1 1 1 5   7  18 o 50.785  1.5551 25.921  1.1143  25.251  2.1277  26.658  2.3394  50.107  2.1232 51.464  2.2729 -1.356163      3.110254  
1 1 1 5   7  19 o 89.952  3.6846 85.250  4.4163  85.729  10.953  84.926  7.3999  89.261  6.1354 90.644  4.0819 -1.382782      7.369177  
1 1 1 5   7  20 o 51.036  2.4101 26.655  1.6808  29.306  4.0622  24.785  2.8673  52.934  3.8370 49.137  2.9176 3.797157       4.820277  
1 1 1 5   7  21 o 25.821  1.5407 6.8449  0.5576  6.3559  1.1718  7.2888  1.0639  24.890  2.3540 26.751  1.9885 -1.861385      3.081438  
1 1 1 5   7  22 o 16.576  1.9912 2.9491  0.4467  2.8060  0.9830  3.0683  0.8189  15.968  3.1911 17.185  2.3824 -1.217644      3.982342  
1 1 1 5   7  23 o 31.436  2.3055 11.168  0.9814  9.6999  2.2013  12.349  1.7710  28.962  3.8003 33.911  2.6114 -4.948771      4.611019  
1 1 1 5   7  24 o 16.374  2.9007 3.6193  0.6732  3.8982  1.2873  3.3135  1.4112  17.400  3.8040 15.348  4.3803 2.051256       5.801484  
1 1 1 5   7  25 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 5   8  0  o 44.912  1.5018 20.193  0.9522  20.294  1.8447  20.085  1.9680  45.029  2.0483 44.794  2.1967 0.2350426      3.003541  
1 1 1 5   8  1  o 155.126 1.6869 240.914 3.6991  242.098 7.2893  239.694 7.5103  155.515 2.3436 154.736 2.4268 0.7795258      3.373710  
1 1 1 5   8  2  o 112.124 1.5523 125.867 2.4494  124.897 5.1828  126.735 4.6443  111.710 2.3198 112.538 2.0634 -0.8289948     3.104665  
1 1 1 5   8  3  o 212.910 1.6136 453.625 4.8584  455.805 9.7435  451.457 9.6903  213.420 2.2827 212.399 2.2812 1.020340       3.227141  
1 1 1 5   8  4  o 109.127 1.6216 119.161 2.5024  119.806 5.0519  118.529 4.9587  109.419 2.3085 108.836 2.2781 0.5837021      3.243250  
1 1 1 5   8  5  o 121.708 1.7445 148.232 3.0026  150.173 6.0560  146.324 5.9551  122.498 2.4719 120.918 2.4624 1.579613       3.489090  
1 1 1 5   8  6  o 83.104  1.9267 68.931  2.1741  67.922  3.7173  70.353  5.2372  82.386  2.2560 83.821  3.1240 -1.435059      3.853441  
1 1 1 5   8  7  o 76.343  1.9510 58.471  1.9533  58.915  3.2021  57.775  5.0086  76.734  2.0865 75.953  3.2972 0.7801437      3.901907  
1 1 1 5   8  8  o 85.987  1.7588 73.527  2.1029  69.609  3.7435  78.549  4.7982  83.398  2.2444 88.575  2.7086 -5.177017      3.517595  
1 1 1 5   8  9  o 82.878  1.5564 68.752  1.8231  68.378  3.5676  69.143  3.7281  82.650  2.1583 83.107  2.2430 -0.4576416     3.112727  
1 1 1 5   8  10 o 92.189  1.3841 85.406  1.7571  87.643  3.1304  82.543  4.0053  93.584  1.6725 90.795  2.2057 2.788704       2.768099  
1 1 1 5   8  11 o 98.514  1.3616 95.971  1.7678  102.909 4.6087  91.653  2.8678  101.336 2.2740 95.692  1.4985 5.644569       2.723286  
1 1 1 5   8  12 o 45.942  1.5675 21.068  1.0126  22.499  2.1962  19.845  1.8789  47.378  2.3177 44.505  2.1109 2.872845       3.134914  
1 1 1 5   8  13 o 10.753  1.3162 1.1666  0.1951  1.0538  0.3555  1.3037  0.4323  10.099  1.8274 11.407  1.8948 -1.307844      2.632456  
1 1 1 5   8  14 o 46.560  1.6400 21.204  1.0279  18.889  1.6897  24.799  2.6247  43.416  1.9459 49.703  2.6404 -6.286983      3.280012  
1 1 1 5   8  15 o 107.795 2.7178 117.961 3.9213  121.139 6.6526  113.398 9.5511  109.756 3.0306 105.834 4.5123 3.922729       5.435606  
1 1 1 5   8  16 o 19.134  1.7241 3.6674  0.4607  2.8395  0.8610  4.6203  0.9910  16.813  2.5605 21.456  2.3094 -4.642647      3.448107  
1 1 1 5   8  17 o 77.927  2.6874 61.507  2.9252  60.306  6.3862  62.522  5.3977  77.143  4.1392 78.711  3.4288 -1.567505      5.374900  
1 1 1 5   8  18 o 44.081  1.5142 19.629  0.9377  18.120  1.9444  21.034  1.8111  42.418  2.2919 45.744  1.9796 -3.325329      3.028472  
1 1 1 5   8  19 o 50.916  2.0919 26.543  1.4304  25.561  3.4564  27.237  2.4403  49.940  3.4605 51.891  2.3514 -1.951290      4.183775  
1 1 1 5   8  20 o 28.192  1.3444 8.1794  0.5167  7.0564  1.1559  9.0873  0.9344  26.357  2.1927 30.026  1.5561 -3.669172      2.688744  
1 1 1 5   8  21 o 38.640  2.1352 15.684  1.1039  14.746  2.6557  16.350  1.8891  37.347  3.5555 39.933  2.3653 -2.585865      4.270370  
1 1 1 5   8  22 o 30.891  1.8735 10.116  0.8055  8.4145  1.6451  11.749  1.5782  28.161  2.9208 33.620  2.3471 -5.459093      3.747030  
1 1 1 5   8  23 o 25.589  2.2978 7.4461  0.7947  6.1077  1.7429  8.5678  1.4607  22.940  3.7987 28.238  2.5863 -5.298376      4.595580  
1 1 1 5   8  24 o 12.639  1.8673 1.6585  0.2808  2.7199  0.9044  1.1806  0.4072  14.967  3.1234 10.311  2.0475 4.655406       3.734680  
1 1 1 5   8  25 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 5   9  0  o 113.544 1.5321 129.020 2.4602  128.218 4.9207  129.822 4.9201  113.191 2.1736 113.897 2.1599 -0.7062454     3.064266  
1 1 1 5   9  1  o 118.401 1.7201 140.314 2.8801  140.086 5.7804  140.541 5.7403  118.305 2.4430 118.498 2.4221 -0.1931992     3.440192  
1 1 1 5   9  2  o 185.562 1.7731 345.070 4.6198  338.084 9.8537  351.237 8.6975  183.780 2.6808 187.344 2.3213 -3.563980      3.546157  
1 1 1 5   9  3  o 198.285 1.6735 393.658 4.6830  399.363 9.0774  387.577 9.6736  199.775 2.2719 196.794 2.4578 2.980957       3.346975  
1 1 1 5   9  4  o 208.154 1.6340 433.617 4.8092  444.625 9.6393  422.657 9.5975  210.793 2.2865 205.516 2.3350 5.276306       3.268024  
1 1 1 5   9  5  o 263.944 2.6424 697.301 13.949  697.301 13.949  ?       ?       263.944 2.6424 ?       ?      ?              ?         
1 1 1 5   9  6  o 52.445  1.4916 27.470  1.0957  26.885  2.0158  28.165  2.4007  51.838  1.9443 53.053  2.2626 -1.214916      2.983209  
1 1 1 5   9  7  o 159.641 1.6965 255.623 3.7777  261.015 6.9463  249.195 8.2816  161.504 2.1505 157.778 2.6245 3.725952       3.392994  
1 1 1 5   9  8  f 271.063 2.0850 735.171 7.8660  730.021 14.229  741.536 17.589  270.040 2.6347 272.086 3.2323 -2.045654      4.170081  
1 1 1 5   9  9  o 42.768  1.3528 18.303  0.8156  18.387  1.7132  18.227  1.5565  42.859  1.9987 42.676  1.8236 0.1833611      2.705607  
1 1 1 5   9  10 o 56.539  1.3093 31.625  1.0285  35.517  2.3813  28.665  1.8104  59.561  1.9990 53.517  1.6914 6.043835       2.618547  
1 1 1 5   9  11 o 69.031  2.1007 47.175  2.0206  41.183  3.5725  54.977  4.6512  64.070  2.7880 73.993  3.1430 -9.923691      4.201341  
1 1 1 5   9  12 f 166.375 2.7167 279.034 5.8704  277.752 15.345  279.829 9.5078  165.798 4.6275 166.952 2.8475 -1.154587      5.433385  
1 1 1 5   9  13 o 78.055  1.9437 59.766  1.8779  56.508  2.8527  66.042  5.4956  75.098  1.8993 81.013  3.3918 -5.914612      3.887401  
1 1 1 5   9  14 o 159.434 2.2299 255.142 4.8243  253.047 8.2595  258.083 11.599  158.785 2.6008 160.084 3.6229 -1.298874      4.459797  
1 1 1 5   9  15 o 107.428 2.2322 116.065 3.3767  115.107 6.3942  117.138 7.1554  106.993 2.9881 107.863 3.3169 -0.8708115     4.464384  
1 1 1 5   9  16 o 43.517  1.3975 19.095  0.8342  18.241  1.9143  19.755  1.4784  42.632  2.2451 44.402  1.6648 -1.770332      2.795034  
1 1 1 5   9  17 o 14.228  2.1561 1.7648  0.3419  3.3117  1.2599  1.1886  0.4693  17.779  3.6686 10.676  2.2662 7.102774       4.312103  
1 1 1 5   9  18 o 62.221  2.1473 38.852  1.7404  40.766  4.5985  37.686  2.8003  63.274  3.6338 61.168  2.2890 2.106083       4.294658  
1 1 1 5   9  19 o 17.378  2.2310 3.1525  0.4781  3.0978  1.3086  3.1841  0.7534  16.999  3.9255 17.758  2.1213 -0.7596054     4.461998  
1 1 1 5   9  20 o 52.690  3.9693 30.777  2.9093  30.017  6.3873  31.413  5.3430  51.535  6.1971 53.845  4.9615 -2.310070      7.938566  
1 1 1 5   9  21 o 15.277  1.8002 2.4407  0.3783  2.3633  0.7894  2.5119  0.7265  14.898  2.7530 15.655  2.3204 -0.7575216     3.600474  
1 1 1 5   9  22 o 45.043  2.8526 23.195  1.7347  19.109  3.8175  26.599  3.1794  40.414  4.7229 49.672  3.2003 -9.258339      5.705120  
1 1 1 5   9  23 o 25.240  2.1373 7.2031  0.7220  5.4409  1.5593  8.7225  1.3445  21.816  3.5736 28.663  2.3454 -6.846882      4.274514  
1 1 1 5   9  24 o 21.822  3.0980 6.7935  0.9065  5.5158  2.0526  7.8041  1.6236  18.216  5.3102 25.428  3.1926 -7.212233      6.196048  
1 1 1 5   9  25 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 5   10 0  o 111.125 1.5860 123.660 2.4876  120.893 5.1158  126.280 4.8423  109.911 2.3272 112.339 2.1552 -2.427887      3.171911  
1 1 1 5   10 1  o 261.905 2.2359 683.421 7.8880  668.036 13.279  705.930 19.429  258.352 2.5700 265.459 3.6594 -7.107635      4.471739  
1 1 1 5   10 2  o 143.630 1.6283 206.553 3.3034  211.084 6.4767  201.837 6.7421  145.241 2.2296 142.019 2.3737 3.222794       3.256605  
1 1 1 5   10 3  o 65.788  0.8183 43.294  0.7612  44.217  1.5212  42.370  1.5235  66.490  1.1439 65.087  1.1704 1.403778       1.636581  
1 1 1 5   10 4  o 115.634 1.5566 133.781 2.5452  132.228 5.0318  135.370 5.1502  114.955 2.1886 116.312 2.2139 -1.357010      3.113127  
1 1 1 5   10 5  o 98.730  1.5927 97.279  2.1902  100.144 4.9152  94.976  3.9507  100.031 2.4568 97.428  2.0275 2.602852       3.185376  
1 1 1 5   10 6  o 211.844 2.0366 449.991 6.0603  460.338 11.452  438.361 12.872  214.451 2.6701 209.236 3.0759 5.214767       4.073192  
1 1 1 5   10 7  o 216.861 2.1226 471.300 6.5025  486.083 12.826  456.098 13.189  220.322 2.9106 213.400 3.0903 6.922195       4.245204  
1 1 1 5   10 8  o 175.587 2.0439 309.450 4.9882  315.300 9.0687  302.297 11.086  177.464 2.5551 173.710 3.1910 3.754059       4.087890  
1 1 1 5   10 9  o 126.544 1.6362 160.320 2.9254  159.431 5.6958  161.259 6.0144  126.188 2.2569 126.901 2.3697 -0.7129974     3.272496  
1 1 1 5   10 10 o 111.082 1.3641 123.564 2.1427  121.626 4.2910  125.497 4.2798  110.211 1.9467 111.954 1.9114 -1.742973      2.728226  
1 1 1 5   10 11 o 170.294 2.2522 291.101 5.2374  291.852 12.364  290.549 9.0867  170.380 3.6283 170.208 2.6693 0.1722717      4.504373  
1 1 1 5   10 12 o 41.322  1.4266 17.181  0.8194  17.786  1.4995  16.452  1.8069  42.137  1.7793 40.507  2.2303 1.630222       2.853100  
1 1 1 5   10 13 o 115.240 1.9940 132.386 3.1500  126.615 5.4356  140.340 7.4912  112.342 2.4192 118.138 3.1705 -5.796288      3.988084  
1 1 1 5   10 14 o 125.920 1.7478 158.568 2.9829  156.095 5.0836  162.078 7.2186  124.801 2.0367 127.039 2.8411 -2.237610      3.495688  
1 1 1 5   10 15 o 34.699  1.3325 12.054  0.6392  11.969  1.1361  12.164  1.4615  34.568  1.6433 34.830  2.0981 -0.2618904     2.665051  
1 1 1 5   10 16 o 52.276  1.6474 26.754  1.1214  24.602  1.7764  30.437  3.0412  49.541  1.7929 55.011  2.7642 -5.470631      3.294710  
1 1 1 5   10 17 o 95.142  3.0939 92.174  4.1484  93.347  7.9565  90.897  8.6676  95.857  4.1502 94.426  4.5896 1.431107       6.187785  
1 1 1 5   10 18 o 49.951  2.1366 25.293  1.5029  24.955  3.1587  25.600  2.8669  49.597  3.1844 50.305  2.8494 -0.7085304     4.273154  
1 1 1 5   10 19 o 48.102  2.1124 23.691  1.4051  22.869  3.1558  24.351  2.5328  47.227  3.3411 48.977  2.5857 -1.749710      4.224832  
1 1 1 5   10 20 o 40.466  2.1902 17.153  1.2200  14.755  2.6438  19.209  2.2655  37.615  3.5143 43.317  2.6150 -5.702297      4.380495  
1 1 1 5   10 21 o 17.039  1.7339 3.3911  0.3512  1.4793  0.7480  5.0827  0.6619  11.661  3.1379 22.417  1.4763 -10.75594      3.467858  
1 1 1 5   10 22 o 9.9525  1.8977 1.0848  0.2643  0.8848  0.7228  1.2001  0.4168  9.2906  3.2032 10.614  2.0358 -1.323781      3.795377  
1 1 1 5   10 23 o 15.780  1.8286 2.6308  0.3891  3.4659  0.9608  2.0624  0.6539  17.863  2.6894 13.696  2.4782 4.166808       3.657143  
1 1 1 5   10 24 o 18.441  2.3650 4.3126  0.5698  3.6872  1.3157  4.7904  1.0051  16.275  4.0528 20.606  2.4389 -4.330837      4.730020  
1 1 1 5   10 25 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 5   11 0  o 61.281  1.0503 37.584  0.9096  39.085  1.8140  36.074  1.8243  62.510  1.4509 60.053  1.5190 2.457008       2.100583  
1 1 1 5   11 1  o 186.434 1.7305 347.828 4.5623  346.116 9.0685  349.562 9.1814  185.973 2.4381 186.895 2.4563 -0.9223328     3.460900  
1 1 1 5   11 2  o 124.047 1.6443 153.973 2.8844  155.492 5.8118  152.477 5.7264  124.654 2.3312 123.440 2.3195 1.213928       3.288534  
1 1 1 5   11 3  o 176.922 1.8637 313.294 4.6629  311.453 9.3328  315.133 9.3188  176.402 2.6453 177.442 2.6259 -1.040253      3.727334  
1 1 1 5   11 4  o 396.594 2.9469 1576.84 15.685  1578.28 26.458  1574.75 38.521  396.982 3.3324 396.206 4.8612 0.7751770      5.893737  
1 1 1 5   11 5  o 316.047 1.5762 1000.40 6.9619  1009.48 12.828  989.621 15.224  317.635 2.0194 314.458 2.4206 3.176941       3.152353  
1 1 1 5   11 6  o 258.158 2.2771 667.609 8.3091  675.285 16.387  659.715 16.856  259.671 3.1554 256.644 3.2839 3.026764       4.554141  
1 1 1 5   11 7  o 225.368 2.7493 508.518 12.392  508.518 12.392  ?       ?       225.368 2.7493 ?       ?      ?              ?         
1 1 1 5   11 8  o 70.818  1.9226 50.280  1.9231  52.880  3.8305  47.659  3.8622  72.662  2.6358 68.975  2.7998 3.687531       3.845266  
1 1 1 5   11 9  o 118.229 1.3900 138.830 2.1792  134.721 3.5795  145.225 5.5707  116.034 1.5424 120.425 2.3129 -4.391777      2.780082  
1 1 1 5   11 10 f 63.967  1.7790 41.024  1.5932  41.047  2.9457  40.996  3.4698  64.000  2.3013 63.934  2.7136 0.6572342E-01  3.558035  
1 1 1 5   11 11 o 71.545  1.4072 51.255  1.4232  52.154  2.9077  50.393  2.7876  72.158  2.0148 70.932  1.9650 1.225830       2.814363  
1 1 1 5   11 12 o 114.587 2.2056 131.186 3.5482  144.599 7.8093  120.017 6.5027  119.893 3.2568 109.281 2.9752 10.61179       4.411186  
1 1 1 5   11 13 o 105.613 1.6316 112.297 2.3893  108.102 5.3249  115.711 4.3338  103.780 2.5655 107.446 2.0167 -3.666519      3.263280  
1 1 1 5   11 14 o 49.362  1.6156 24.345  1.1115  23.526  2.0033  25.365  2.4969  48.447  2.0675 50.278  2.4831 -1.831089      3.231174  
1 1 1 5   11 15 o 55.879  1.8508 30.712  1.2775  29.241  1.9410  33.544  3.7371  54.022  1.7965 57.736  3.2363 -3.713722      3.701513  
1 1 1 5   11 16 o 8.6296  1.5921 0.7823  0.1954  0.9187  0.3276  0.5805  0.4845  9.4173  1.8035 7.8420  2.6243 1.575296       3.184267  
1 1 1 5   11 17 o 48.378  1.4054 23.388  0.9502  22.239  1.7208  24.805  2.1218  47.074  1.8278 49.683  2.1353 -2.609447      2.810758  
1 1 1 5   11 18 o 16.950  1.9622 2.7807  0.3954  3.5740  1.2214  2.4010  0.5846  18.449  3.4385 15.451  1.8917 2.997521       3.924492  
1 1 1 5   11 19 o 35.934  1.7656 13.582  0.8034  11.281  2.0523  15.063  1.3203  33.196  3.0912 38.672  1.7071 -5.475971      3.531256  
1 1 1 5   11 20 o 29.519  1.8308 9.2270  0.7208  7.0576  1.6074  10.991  1.3069  26.120  3.0769 32.917  1.9852 -6.797445      3.661692  
1 1 1 5   11 21 o 13.895  1.3555 2.0221  0.2521  1.4308  0.4875  2.6553  0.5221  11.622  2.1779 16.169  1.6144 -4.547238      2.711026  
1 1 1 5   11 22 o 26.184  1.9411 7.2378  0.6600  7.6273  1.7413  7.0000  1.0628  26.384  3.2999 25.984  2.0451 0.3995705      3.882194  
1 1 1 5   11 23 o 24.476  3.2649 8.0938  1.0250  5.8691  2.4202  9.7282  1.7780  19.545  5.7879 29.407  3.0230 -9.862629      6.529800  
1 1 1 5   11 24 o 8.1572  1.6744 0.7769  0.2144  0.4991  0.5083  0.9795  0.3707  7.0124  2.6495 9.3020  2.0479 -2.289542      3.348746  
1 1 1 5   11 25 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 5   12 0  o 119.215 1.6351 142.281 2.7457  143.490 5.2375  140.950 5.7709  119.751 2.1868 118.678 2.4313 1.072914       3.270109  
1 1 1 5   12 1  o 153.783 1.6858 236.643 3.6661  239.573 7.4009  233.767 7.2648  154.726 2.3916 152.840 2.3766 1.885681       3.371659  
1 1 1 5   12 2  o 102.279 1.5068 104.496 2.1649  107.262 4.6779  102.112 4.0299  103.534 2.2591 101.025 1.9945 2.508621       3.013621  
1 1 1 5   12 3  o 214.702 1.6096 461.280 4.8869  462.539 9.8556  460.043 9.6934  214.992 2.2921 214.413 2.2604 0.5787201      3.219213  
1 1 1 5   12 4  o 186.385 1.9064 348.439 4.6930  351.070 7.7604  344.414 11.873  187.314 2.0715 185.455 3.2011 1.858994       3.812883  
1 1 1 5   12 5  o 24.699  0.9649 6.1175  0.3322  5.9401  0.7289  6.2660  0.6104  24.369  1.4957 25.029  1.2194 -0.6608601     1.929714  
1 1 1 5   12 6  o 82.938  1.7199 68.675  2.0088  72.186  4.3013  65.600  3.7688  84.918  2.5326 80.958  2.3276 3.959770       3.439786  
1 1 1 5   12 7  o 272.242 2.0898 743.918 7.9916  768.649 15.161  716.351 16.900  277.067 2.7360 267.418 3.1598 9.649017       4.179696  
1 1 1 5   12 8  o 66.576  1.4427 44.229  1.3372  43.024  2.4063  45.736  3.0098  65.565  1.8350 67.587  2.2266 -2.021797      2.885352  
1 1 1 5   12 9  o 65.330  1.7836 42.750  1.6125  42.649  2.8774  42.879  3.6684  65.257  2.2047 65.403  2.8044 -0.1453247     3.567267  
1 1 1 5   12 10 o 94.234  1.3833 89.060  1.7435  89.558  2.9308  88.328  4.3036  94.587  1.5493 93.880  2.2921 0.7074738      2.766547  
1 1 1 5   12 11 o 73.608  1.3584 54.431  1.3705  55.391  2.4100  53.165  3.1771  74.380  1.6201 72.835  2.1810 1.545334       2.716888  
1 1 1 5   12 12 o 61.771  2.1722 38.621  1.8630  41.031  3.4354  35.766  4.0702  63.929  2.6869 59.614  3.4138 4.314930       4.344339  
1 1 1 5   12 13 o 51.516  1.6434 26.723  1.1594  27.349  2.0402  25.898  2.6856  52.241  1.9527 50.791  2.6438 1.450043       3.286713  
1 1 1 5   12 14 o 48.016  1.4024 23.236  0.9449  26.291  1.8749  20.132  1.9047  51.224  1.8301 44.808  2.1254 6.415504       2.804792  
1 1 1 5   12 15 o 89.115  2.7040 80.111  3.4047  75.073  6.6366  85.419  6.9914  86.234  3.8480 91.995  3.7999 -5.760986      5.407942  
1 1 1 5   12 16 o 31.429  1.2798 9.9304  0.5550  10.117  0.9909  9.6926  1.2618  31.777  1.5591 31.082  2.0299 0.6947498      2.559539  
1 1 1 5   12 17 o 66.963  2.6718 45.530  2.5152  44.295  4.6962  46.954  5.4157  66.052  3.5549 67.874  3.9895 -1.821426      5.343576  
1 1 1 5   12 18 o 31.884  1.6206 8.1696  0.5773  5.0186  0.7743  17.405  2.2695  22.339  1.7331 41.428  2.7390 -19.08874      3.241292  
1 1 1 5   12 19 o 27.239  1.7059 7.7063  0.6322  6.3017  1.3874  8.8822  1.1615  24.834  2.7934 29.645  1.9590 -4.810478      3.411886  
1 1 1 5   12 20 o 34.283  1.8342 12.077  0.8663  12.170  1.9957  12.006  1.5307  34.276  2.9113 34.291  2.2320 -0.1437378E-01 3.668396  
1 1 1 5   12 21 o 20.489  1.8243 4.4364  0.4985  4.0511  1.1936  4.7128  0.8561  19.545  3.0534 21.434  1.9971 -1.888607      3.648521  
1 1 1 5   12 22 o 20.168  2.1272 4.4467  0.5042  4.4540  1.4444  4.4428  0.7746  19.590  3.8229 20.745  1.8671 -1.154659      4.254447  
1 1 1 5   12 23 o 24.397  3.4122 8.3039  1.1081  6.4316  2.5153  9.7783  1.9807  19.983  5.8954 28.810  3.4375 -8.826971      6.824364  
1 1 1 5   12 24 o 8.6457  1.4217 0.8567  0.1935  0.2944  0.3998  1.3839  0.3749  5.8991  2.3188 11.392  1.6455 -5.493323      2.843347  
1 1 1 5   13 0  o 149.520 1.5771 223.810 3.3278  226.551 6.4423  220.881 6.8836  150.471 2.1407 148.568 2.3166 1.902496       3.154279  
1 1 1 5   13 1  o 92.640  1.5525 85.886  2.0336  86.833  4.0406  84.925  4.0940  93.155  2.1688 92.125  2.2220 1.030624       3.104956  
1 1 1 5   13 2  o 105.266 1.8952 111.150 2.8106  116.427 5.4540  105.539 5.7990  107.855 2.5284 102.677 2.8239 5.177643       3.790441  
1 1 1 5   13 3  o 42.271  3.0660 17.914  1.8323  17.243  3.6322  18.597  3.6974  41.471  4.3792 43.070  4.2923 -1.599300      6.132029  
1 1 1 5   13 4  o 54.690  2.0850 29.968  1.5926  30.187  2.9261  29.707  3.4944  54.916  2.6642 54.465  3.2079 0.4503708      4.169959  
1 1 1 5   13 5  o 109.788 1.6138 120.717 2.5022  123.815 4.9072  117.494 5.1057  111.229 2.2059 108.347 2.3562 2.882477       3.227618  
1 1 1 5   13 6  o 94.546  1.5129 89.259  1.9593  90.792  4.6118  88.127  3.4067  95.241  2.4211 93.851  1.8149 1.389183       3.025854  
1 1 1 5   13 7  o 87.331  1.3418 76.331  1.6190  76.343  2.8795  76.316  3.6983  87.348  1.6483 87.314  2.1178 0.3343964E-01  2.683645  
1 1 1 5   13 8  o 157.167 2.1187 248.021 4.6899  257.137 9.0421  238.198 9.7437  160.193 2.8223 154.141 3.1606 6.051895       4.237311  
1 1 1 5   13 9  o 41.668  1.3782 17.404  0.8060  17.145  1.7264  17.631  1.5117  41.373  2.0864 41.963  1.8012 -0.5900993     2.756327  
1 1 1 5   13 10 o 167.338 2.2821 281.313 5.2732  282.087 9.3773  280.318 12.049  167.689 2.7960 166.987 3.6076 0.7019958      4.564295  
1 1 1 5   13 11 o 35.910  1.2124 12.864  0.6032  12.484  1.0705  13.355  1.3819  35.310  1.5158 36.510  1.8925 -1.199600      2.424731  
1 1 1 5   13 12 o 141.542 2.1744 202.415 4.2403  209.657 7.5918  193.252 9.6052  144.523 2.6265 138.561 3.4661 5.962387       4.348797  
1 1 1 5   13 13 o 55.490  1.6718 30.894  1.3111  30.301  2.6559  31.472  2.5894  54.961  2.4162 56.020  2.3111 -1.059559      3.343535  
1 1 1 5   13 14 o 64.065  2.2803 41.313  1.9475  41.338  3.2546  41.276  4.8489  64.167  2.5361 63.963  3.7904 0.2042122      4.560583  
1 1 1 5   13 15 o 77.860  2.3036 60.889  2.2726  60.366  3.5756  61.800  6.2362  77.549  2.3054 78.171  3.9888 -0.6217499     4.607131  
1 1 1 5   13 16 o 75.981  1.8386 57.847  1.9656  54.839  3.6645  61.328  4.2398  73.876  2.4802 78.087  2.7148 -4.211945      3.677121  
1 1 1 5   13 17 o 19.147  1.6228 3.7110  0.4361  4.1562  0.8614  3.2544  0.8834  20.326  2.1190 17.968  2.4583 2.358429       3.245537  
1 1 1 5   13 18 o 74.271  3.9081 59.875  3.7361  52.635  9.3802  64.669  6.2093  69.365  6.7615 79.176  3.9212 -9.810715      7.816211  
1 1 1 5   13 19 o 44.306  2.2199 20.572  1.3244  18.159  3.0722  22.400  2.3278  41.735  3.6806 46.877  2.4829 -5.141590      4.439767  
1 1 1 5   13 20 o 38.776  2.0796 15.768  1.0948  14.828  2.5504  16.475  1.9182  37.499  3.4006 40.052  2.3946 -2.553059      4.159133  
1 1 1 5   13 21 o 8.6391  1.9230 0.7263  0.2277  0.9634  0.7298  0.6188  0.3309  9.6462  3.2206 7.6319  2.1021 2.014311       3.845947  
1 1 1 5   13 22 f 9.3359  1.7668 0.9609  0.2424  0.7265  0.4972  1.1838  0.4731  8.2630  2.6559 10.409  2.3308 -2.145815      3.533655  
1 1 1 5   13 23 o 22.155  2.4318 5.8666  0.6548  5.7712  1.7435  5.9240  1.0486  20.907  4.3168 23.403  2.2403 -2.495592      4.863503  
1 1 1 5   13 24 o 10.353  1.9174 1.3112  0.2747  1.4050  0.6869  1.2487  0.4577  10.382  3.0852 10.325  2.2776 0.5650234E-01  3.834834  
1 1 1 5   14 0  o 175.883 2.5433 311.163 6.1352  300.833 14.144  319.076 10.835  173.250 4.0821 178.515 3.0347 -5.265671      5.086523  
1 1 1 5   14 1  o 121.601 1.8168 148.000 3.1244  148.455 6.2619  147.548 6.2357  121.788 2.5708 121.415 2.5679 0.3725433      3.633642  
1 1 1 5   14 2  o 170.276 2.3071 291.302 5.4946  302.181 10.261  278.761 11.829  173.732 2.9531 166.820 3.5453 6.911179       4.614141  
1 1 1 5   14 3  o 150.089 1.8697 225.271 3.8692  223.848 6.8354  227.127 8.9162  149.561 2.2852 150.616 2.9599 -1.054352      3.739400  
1 1 1 5   14 4  o 101.382 1.4207 102.813 2.0324  113.730 4.1865  92.513  3.9499  106.612 1.9634 96.152  2.0540 10.46004       2.841480  
1 1 1 5   14 5  o 200.211 1.8952 401.408 5.2740  402.278 9.5335  400.330 11.804  200.478 2.3777 199.944 2.9518 0.5345764      3.790322  
1 1 1 5   14 6  o 323.408 1.6190 1048.14 7.3063  1059.37 13.402  1034.68 16.064  325.346 2.0596 321.470 2.4985 3.876221       3.237984  
1 1 1 5   14 7  o 82.739  1.4543 68.649  1.6394  69.300  2.8427  67.762  3.8732  83.217  1.7080 82.262  2.3542 0.9552307      2.908501  
1 1 1 5   14 8  f 94.165  0.8330 88.735  1.0749  88.892  1.8794  88.524  2.5113  94.268  0.9968 94.062  1.3349 0.2068634      1.666057  
1 1 1 5   14 9  o 88.621  1.9353 78.669  2.4049  77.288  4.4490  80.293  5.2345  87.796  2.5337 89.447  2.9260 -1.650917      3.870574  
1 1 1 5   14 10 o 43.798  1.3137 19.135  0.7961  18.598  1.4089  19.833  1.8306  43.101  1.6344 44.494  2.0572 -1.393188      2.627368  
1 1 1 5   14 11 o 34.448  1.6066 12.019  0.7398  12.541  1.2595  11.277  1.7932  35.381  1.7799 33.515  2.6752 1.866650       3.213240  
1 1 1 5   14 12 o 77.885  1.7790 60.609  1.7540  61.880  4.8338  59.885  2.7529  78.454  3.0806 77.316  1.7803 1.138084       3.558054  
1 1 1 5   14 13 o 35.589  1.5132 12.735  0.7571  13.398  1.4544  12.015  1.5793  36.564  1.9888 34.614  2.2813 1.950119       3.026447  
1 1 1 5   14 14 o 89.909  1.9793 82.563  2.1809  76.800  6.1301  85.746  3.3852  87.312  3.5105 92.506  1.8297 -5.193962      3.958692  
1 1 1 5   14 15 f 86.179  2.8602 74.772  3.3802  72.313  5.8590  78.126  7.9897  84.655  3.4605 87.704  4.5549 -3.049118      5.720361  
1 1 1 5   14 16 o 106.527 3.0683 115.098 4.4391  113.595 7.6068  117.203 10.660  105.972 3.5891 107.081 4.9775 -1.108795      6.136513  
1 1 1 5   14 17 o 95.386  3.5415 94.200  4.7754  92.351  9.6261  96.020  9.4768  94.398  5.0987 96.374  4.9167 -1.975555      7.083096  
1 1 1 5   14 18 o 12.397  2.0218 1.6386  0.3501  1.2705  0.7190  1.9879  0.6823  11.009  3.1218 13.786  2.5702 -2.777620      4.043696  
1 1 1 5   14 19 o 50.711  2.1302 26.662  1.4545  25.554  3.4824  27.457  2.4976  49.528  3.5156 51.894  2.4065 -2.366016      4.260336  
1 1 1 5   14 20 o 18.594  1.7806 3.6842  0.4383  2.7925  0.9188  4.4975  0.8381  16.168  2.9510 21.020  1.9935 -4.852024      3.561226  
1 1 1 5   14 21 o 42.213  3.2714 20.604  1.7916  19.962  4.5280  21.025  2.9646  40.334  5.6132 44.093  3.3618 -3.758869      6.542889  
1 1 1 5   14 22 o 9.8325  1.8527 1.0825  0.2612  0.9173  0.6206  1.2025  0.4511  9.1607  2.9695 10.504  2.2164 -1.343564      3.705456  
1 1 1 5   14 23 o 14.709  1.8471 2.5413  0.3605  1.7565  0.7552  3.2580  0.6897  11.991  3.1196 17.427  1.9788 -5.436274      3.694223  
1 1 1 5   14 24 o 11.610  4.0144 2.2078  1.1360  2.2078  1.1360  ?       ?       11.610  4.0144 ?       ?      ?              ?         
1 1 1 5   15 0  o 133.185 1.6074 177.514 3.0266  177.044 6.1349  177.971 5.9736  133.009 2.3062 133.360 2.2396 -0.3508453     3.214740  
1 1 1 5   15 1  o 281.812 2.3252 795.270 9.2653  805.399 18.782  785.409 18.285  283.579 3.3117 280.044 3.2647 3.535217       4.650354  
1 1 1 5   15 2  o 161.365 1.6368 260.387 3.6626  258.793 6.5606  262.401 8.2917  160.821 2.0397 161.910 2.5606 -1.088623      3.273681  
1 1 1 5   15 3  o 90.592  1.6643 82.267  2.0159  82.792  3.3879  81.495  4.9781  90.965  1.8622 90.219  2.7589 0.7456360      3.328540  
1 1 1 5   15 4  o 166.698 1.7564 278.276 4.1300  281.148 7.9602  275.179 8.5831  167.599 2.3748 165.797 2.5884 1.802505       3.512782  
1 1 1 5   15 5  o 148.409 1.7132 220.430 3.5554  219.844 6.5385  221.129 7.7931  148.206 2.2059 148.612 2.6220 -0.4055328     3.426466  
1 1 1 5   15 6  o 143.550 2.0889 208.943 3.7803  215.588 5.9966  197.608 10.229  146.755 2.0431 140.346 3.6441 6.408554       4.177718  
1 1 1 5   15 7  o 175.998 2.0047 311.289 4.8767  317.660 8.7454  303.259 11.024  178.087 2.4554 173.910 3.1695 4.176834       4.009302  
1 1 1 5   15 8  o 65.823  2.7394 43.771  2.2190  44.229  3.4234  42.928  6.3072  66.420  2.5771 65.227  4.8348 1.193359       5.478753  
1 1 1 5   15 9  f 91.273  1.4782 83.447  1.9075  82.786  3.7536  84.129  3.8785  90.908  2.0645 91.638  2.1162 -0.7304916     2.956403  
1 1 1 5   15 10 o 91.942  1.8157 85.272  2.1757  86.796  3.5540  82.866  5.6100  93.077  1.9092 90.807  3.0890 2.269608       3.631364  
1 1 1 5   15 11 o 99.555  2.0590 98.959  2.7447  96.397  4.5760  102.800 6.8583  98.036  2.3338 101.074 3.3927 -3.037224      4.117942  
1 1 1 5   15 12 o 179.106 1.8690 321.820 4.5932  320.538 8.0383  323.529 10.717  178.786 2.2480 179.427 2.9865 -0.6410370     3.738029  
1 1 1 5   15 13 o 88.848  2.3665 78.599  2.7418  75.769  4.4061  83.261  7.2586  86.879  2.5358 90.817  3.9963 -3.937569      4.732931  
1 1 1 5   15 14 o 56.636  1.5562 32.141  1.2453  34.149  2.5724  30.258  2.4137  58.348  2.2044 54.924  2.1973 3.424007       3.112432  
1 1 1 5   15 15 o 33.573  1.4481 11.427  0.6737  14.484  1.3834  8.5252  1.3131  38.008  1.8199 29.139  2.2531 8.869150       2.896280  
1 1 1 5   15 16 o 66.459  1.9299 44.259  1.7174  43.121  2.8642  45.962  4.2890  65.496  2.1865 67.423  3.1807 -1.927086      3.859759  
1 1 1 5   15 17 f 21.925  1.4374 4.8583  0.4418  4.0306  0.8670  5.7182  0.9007  20.003  2.1673 23.846  1.8886 -3.843395      2.874718  
1 1 1 5   15 18 o 63.508  2.8411 41.768  2.3935  42.470  6.0253  41.306  3.9709  63.484  4.7456 63.533  3.1251 -0.4872513E-01 5.682122  
1 1 1 5   15 19 o 31.913  1.9269 10.404  0.8224  10.693  2.0475  10.210  1.3745  32.134  3.1858 31.693  2.1685 0.4408035      3.853832  
1 1 1 5   15 20 o 39.137  2.6552 16.739  1.3488  14.989  3.3536  17.916  2.2561  36.747  4.5630 41.526  2.7166 -4.778400      5.310439  
1 1 1 5   15 21 o 18.178  1.5404 3.4575  0.3866  3.1876  0.8554  3.6800  0.7053  17.436  2.4530 18.920  1.8639 -1.483948      3.080747  
1 1 1 5   15 22 o 20.867  1.8151 4.7785  0.5094  3.9584  1.1439  5.4369  0.9183  18.937  3.0201 22.797  2.0141 -3.859470      3.630113  
1 1 1 5   15 23 o 9.7575  1.7035 1.0790  0.2370  0.6827  0.4237  1.5825  0.5381  7.7482  2.4478 11.767  2.3698 -4.018605      3.406964  
1 1 1 5   15 24 o 9.0705  2.7884 1.0739  0.5547  1.0739  0.5547  ?       ?       9.0705  2.7884 ?       ?      ?              ?         
1 1 1 5   16 0  o 43.159  2.2357 19.534  1.2743  13.599  2.7948  24.507  2.3423  36.835  3.7937 49.483  2.3668 -12.64809      4.471414  
1 1 1 5   16 1  o 43.829  2.3829 19.245  1.4770  19.250  2.9571  19.240  2.9508  43.835  3.3730 43.823  3.3667 0.1172638E-01  4.765707  
1 1 1 5   16 2  o 102.207 1.7842 102.638 2.3383  97.168  3.6694  112.247 6.4459  98.546  1.8618 105.868 3.0443 -7.321426      3.568487  
1 1 1 5   16 3  o 253.654 2.0389 645.099 7.2161  653.320 13.241  635.253 15.858  255.465 2.5916 251.844 3.1484 3.620972       4.077877  
1 1 1 5   16 4  o 266.992 2.0693 713.211 7.6222  708.055 13.480  719.921 17.540  265.935 2.5345 268.049 3.2718 -2.113373      4.138635  
1 1 1 5   16 5  o 220.016 1.8758 484.613 5.7792  481.465 10.669  488.333 12.610  219.266 2.4329 220.765 2.8559 -1.498993      3.751684  
1 1 1 5   16 6  o 134.168 9.0597 194.440 5.2327  196.562 5.9019  177.848 46.149  140.122 2.1060 128.214 17.997 11.90811       18.11948  
1 1 1 5   16 7  o 116.402 1.4680 135.168 2.3440  132.056 4.0746  139.384 5.5191  114.854 1.7738 117.950 2.3396 -3.096535      2.935985  
1 1 1 5   16 8  o 145.323 2.3263 213.395 4.5571  219.376 7.8135  205.026 10.934  147.897 2.6415 142.749 3.8299 5.148163       4.652505  
1 1 1 5   16 9  o 104.664 2.2133 109.803 3.1937  108.498 5.6320  111.513 7.3766  104.001 2.7077 105.326 3.5018 -1.325562      4.426526  
1 1 1 5   16 10 o 112.505 1.5653 126.493 2.4286  130.237 5.6303  123.654 4.2708  113.926 2.4710 111.085 1.9223 2.841362       3.130692  
1 1 1 5   16 11 o 46.129  1.4214 21.355  0.9119  21.593  1.6563  21.062  2.0289  46.428  1.7838 45.831  2.2135 0.5969238      2.842757  
1 1 1 5   16 12 o 73.270  1.9089 52.941  1.8444  49.601  2.9800  58.367  4.8402  70.344  2.1182 76.195  3.1762 -5.850853      3.817713  
1 1 1 5   16 13 o 61.513  1.8610 37.504  1.4958  35.873  2.4036  40.193  3.9607  59.819  2.0090 63.206  3.1332 -3.386997      3.721945  
1 1 1 5   16 14 o 64.179  1.5822 41.295  1.4318  40.422  2.7251  42.260  3.0169  63.475  2.1466 64.883  2.3249 -1.408459      3.164329  
1 1 1 5   16 15 o 78.097  2.0117 60.888  2.0000  59.528  3.1466  63.259  5.4885  77.029  2.0425 79.165  3.4665 -2.135742      4.023482  
1 1 1 5   16 16 o 63.869  2.0975 41.260  1.8903  40.942  3.9211  41.555  3.6497  63.603  3.0824 64.134  2.8454 -0.5312119     4.194940  
1 1 1 5   16 17 o 51.168  1.7347 26.377  1.2467  24.892  2.3009  28.134  2.7211  49.634  2.3178 52.702  2.5816 -3.067410      3.469446  
1 1 1 5   16 18 o 34.427  1.7915 11.944  0.8522  13.056  1.9960  11.115  1.4871  35.746  2.7918 33.107  2.2458 2.638882       3.583028  
1 1 1 5   16 19 o 14.812  1.7589 2.3437  0.3271  2.0434  0.8255  2.5407  0.5417  13.778  3.0746 15.846  1.7092 -2.068519      3.517749  
1 1 1 5   16 20 o 10.213  1.7134 1.1251  0.2366  0.9098  0.6199  1.2581  0.3827  9.3124  2.9628 11.113  1.7219 -1.800951      3.426824  
1 1 1 5   16 21 o 17.855  1.6253 3.3820  0.3742  3.1356  0.9589  3.5397  0.6136  17.120  2.8006 18.590  1.6503 -1.470388      3.250693  
1 1 1 5   16 22 o 22.344  2.0075 5.6192  0.6093  4.7988  1.3477  6.2960  1.1119  20.448  3.2954 24.240  2.2937 -3.791790      4.015003  
1 1 1 5   16 23 o 7.7943  1.7675 0.6886  0.2198  0.5449  0.5897  0.7740  0.3503  7.3521  2.8320 8.2364  2.1158 -0.8842998     3.535080  
1 1 1 5   16 24 o 9.3839  3.2744 1.2982  0.7573  1.2982  0.7573  ?       ?       9.3839  3.2744 ?       ?      ?              ?         
1 1 1 5   17 0  o 123.837 1.7638 153.655 3.0793  150.043 6.3958  157.009 5.9386  122.426 2.6121 125.247 2.3707 -2.821823      3.527524  
1 1 1 5   17 1  o 57.250  1.2452 32.948  0.9981  34.973  1.8902  30.681  2.1150  59.126  1.5984 55.374  1.9097 3.751957       2.490412  
1 1 1 5   17 2  o 170.787 1.8353 292.758 4.4048  304.615 8.4005  279.688 9.2604  174.446 2.4078 167.129 2.7704 7.316742       3.670522  
1 1 1 5   17 3  f 50.910  2.5017 25.888  1.3815  25.750  1.9532  26.222  4.7192  50.725  1.9253 51.094  4.6181 -0.3695602     5.003397  
1 1 1 5   17 4  o 181.148 2.0239 328.980 4.5854  329.434 7.1477  328.167 12.792  181.417 1.9700 180.878 3.5360 0.5389404      4.047702  
1 1 1 5   17 5  o 126.613 2.0983 161.195 3.5260  163.294 5.8792  158.049 8.8090  127.702 2.3019 125.524 3.5089 2.177948       4.196579  
1 1 1 5   17 6  o 141.831 1.9942 200.997 3.7376  198.496 6.1455  204.878 9.5394  140.781 2.1827 142.880 3.3382 -2.099197      3.988451  
1 1 1 5   17 7  o 51.354  2.4629 26.933  1.4071  27.616  2.0379  25.411  4.5453  52.510  1.9405 50.198  4.5274 2.312229       4.925732  
1 1 1 5   17 8  o 70.300  2.7733 50.660  2.1386  52.085  3.0767  47.410  7.0137  72.104  2.1335 68.495  5.1199 3.609505       5.546620  
1 1 1 5   17 9  o 55.847  1.5794 31.409  1.1882  32.052  2.0295  30.501  2.8667  56.566  1.7939 55.128  2.6000 1.437740       3.158821  
1 1 1 5   17 10 o 49.000  1.4828 24.202  0.9996  25.110  1.7847  23.046  2.2724  50.066  1.7823 47.933  2.3704 2.133213       2.965680  
1 1 1 5   17 11 o 43.071  1.4890 18.637  0.8823  18.902  1.5618  18.294  2.0278  43.437  1.7977 42.704  2.3742 0.7324677      2.978035  
1 1 1 5   17 12 o 91.746  2.1340 82.484  2.3340  78.356  3.4493  91.120  7.2182  88.423  1.9504 95.068  3.7963 -6.644371      4.268054  
1 1 1 5   17 13 o 36.547  1.3014 13.272  0.6568  12.524  1.1473  14.273  1.5360  35.361  1.6223 37.733  2.0353 -2.372128      2.602772  
1 1 1 5   17 14 f 53.707  1.5660 28.845  1.1734  27.856  2.1209  30.070  2.6264  52.698  2.0123 54.716  2.4000 -2.017967      3.132005  
1 1 1 5   17 15 o 77.516  2.3344 60.457  2.4786  59.234  4.3020  62.120  5.8478  76.697  2.8046 78.335  3.7326 -1.637421      4.668829  
1 1 1 5   17 16 o 54.887  1.3971 30.226  1.0797  29.145  2.0287  31.456  2.3083  53.854  1.8835 55.921  2.0639 -2.066864      2.794151  
1 1 1 5   17 17 o 53.377  1.8946 29.012  1.4225  27.050  2.9391  30.851  2.7566  51.571  2.8496 55.183  2.4976 -3.612350      3.789253  
1 1 1 5   17 18 o 44.750  2.4260 20.909  1.5147  19.234  3.2303  22.387  2.8520  42.885  3.7662 46.616  3.0590 -3.730511      4.851990  
1 1 1 5   17 19 o 28.159  1.5537 8.1292  0.5977  7.9666  1.3954  8.2511  1.0455  27.817  2.5083 28.500  1.8342 -0.6833839     3.107346  
1 1 1 5   17 20 o 12.589  1.9777 1.7193  0.3530  1.2451  0.7153  2.1813  0.6968  10.688  3.1410 14.491  2.4042 -3.803737      3.955492  
1 1 1 5   17 21 o 33.976  2.6064 13.266  1.1884  11.384  2.6961  14.749  2.1252  31.007  4.3475 36.945  2.8762 -5.937790      5.212796  
1 1 1 5   17 22 o 11.444  1.7030 1.4810  0.2562  1.2862  0.6412  1.6106  0.4266  10.477  2.9406 12.411  1.7187 -1.934387      3.406022  
1 1 1 5   17 23 o 12.023  1.8897 1.7514  0.3250  1.1919  0.6428  2.3236  0.6573  9.7045  3.0053 14.342  2.2916 -4.637799      3.779310  
1 1 1 5   18 0  o 69.474  1.7149 48.315  1.6843  47.539  3.3060  49.120  3.4337  68.907  2.3989 70.042  2.4512 -1.134956      3.429754  
1 1 1 5   18 1  o 150.357 2.7463 227.966 5.7704  241.174 10.835  212.916 12.345  155.088 3.4933 145.626 4.2385 9.461655       5.492533  
1 1 1 5   18 2  o 72.974  2.1839 54.336  1.5558  55.386  2.1116  51.397  5.9109  74.404  1.4190 71.545  4.1309 2.858437       4.367794  
1 1 1 5   18 3  o 147.659 2.1720 219.406 3.7937  221.106 5.6741  215.977 11.448  148.630 1.9088 146.689 3.9021 1.941498       4.343951  
1 1 1 5   18 4  o 119.376 1.4590 143.014 2.4268  146.314 4.4512  139.057 5.3361  120.908 1.8407 117.845 2.2641 3.062645       2.917915  
1 1 1 5   18 5  o 35.763  1.6860 12.288  0.7201  11.284  1.0559  14.441  2.2639  33.578  1.5723 37.947  2.9830 -4.369255      3.371979  
1 1 1 5   18 6  o 91.843  2.1744 84.875  2.1011  85.140  2.9337  84.208  7.4039  92.224  1.5905 91.462  4.0476 0.7622986      4.348848  
1 1 1 5   18 7  o 54.390  2.1366 29.416  1.2258  29.055  1.7055  30.339  4.3586  53.875  1.5828 54.905  3.9693 -1.029358      4.273226  
1 1 1 5   18 8  o 180.333 1.6501 323.564 4.0959  308.159 7.1208  344.424 9.6423  175.374 2.0302 185.291 2.6019 -9.916809      3.300241  
1 1 1 5   18 9  o 59.586  2.3301 36.031  1.7783  36.966  2.8599  34.493  4.7021  60.705  2.3556 58.467  4.0211 2.237949       4.660277  
1 1 1 5   18 10 o 55.217  1.6670 30.550  1.3000  29.416  2.5035  31.774  2.7043  54.155  2.3114 56.278  2.4026 -2.122547      3.333958  
1 1 1 5   18 11 o 51.945  1.6522 26.912  1.2070  24.494  2.2326  29.757  2.6274  49.424  2.2586 54.466  2.4119 -5.041229      3.304379  
1 1 1 5   18 12 o 82.624  2.6565 68.575  3.0464  66.325  5.4275  71.454  6.9440  81.160  3.3437 84.088  4.1290 -2.928261      5.313097  
1 1 1 5   18 13 o 71.167  2.0336 50.951  1.9916  51.094  3.5151  50.765  4.5950  71.334  2.4638 71.000  3.2359 0.3344345      4.067103  
1 1 1 5   18 14 o 17.589  1.1033 3.0818  0.2730  2.6805  0.5074  3.5491  0.5908  16.356  1.5510 18.821  1.5694 -2.464207      2.206537  
1 1 1 5   18 15 o 103.793 3.6774 110.196 5.2553  104.955 9.1572  117.256 12.334  101.292 4.5202 106.294 5.8017 -5.002022      7.354711  
1 1 1 5   18 16 o 39.690  1.7662 15.690  0.9454  14.717  1.5775  17.145  2.3596  38.236  2.0629 41.145  2.8674 -2.908234      3.532343  
1 1 1 5   18 17 o 47.770  1.9559 23.259  1.3182  22.029  2.6812  24.449  2.5930  46.489  2.8836 49.050  2.6432 -2.560986      3.911769  
1 1 1 5   18 18 o 47.302  2.1783 23.464  1.4130  20.047  3.0870  26.348  2.6056  43.847  3.5201 50.758  2.5667 -6.910152      4.356524  
1 1 1 5   18 19 o 17.254  1.7898 2.5383  0.3159  4.4666  1.3433  1.9454  0.4131  20.632  3.2554 13.876  1.4885 6.756089       3.579594  
1 1 1 5   18 20 o 29.792  1.6364 9.2212  0.6881  9.2862  1.4296  9.1608  1.3267  29.854  2.3943 29.730  2.2312 0.1235828      3.272806  
1 1 1 5   18 21 o 9.5637  1.9552 1.0156  0.2782  0.8071  0.7170  1.1479  0.4546  8.8876  3.1776 10.240  2.2792 -1.352277      3.910480  
1 1 1 5   18 22 o 10.492  2.0638 1.3174  0.3152  1.1318  0.8032  1.4373  0.5187  9.7238  3.3743 11.260  2.3773 -1.536323      4.127612  
1 1 1 5   18 23 o 13.916  2.9927 3.1010  0.6267  3.5128  1.5848  2.8317  1.0365  13.752  4.7428 14.081  3.6510 -0.3291159     5.985321  
1 1 1 5   19 0  o 87.693  2.1130 77.197  2.6131  80.673  5.1012  73.546  5.3574  89.729  2.8425 85.657  3.1272 4.072426       4.226055  
1 1 1 5   19 1  o 50.740  2.1161 25.157  1.3964  23.161  2.2092  28.587  3.7954  48.095  2.2967 53.384  3.5548 -5.289448      4.232197  
1 1 1 5   19 2  o 82.612  5.6558 69.157  3.3843  69.643  18.133  69.046  4.1608  82.196  11.031 83.028  2.5057 -0.8314362     11.31158  
1 1 1 5   19 3  o 144.435 2.0201 208.461 3.5522  207.074 5.4009  211.126 10.377  143.829 1.8776 145.040 3.5774 -1.210770      4.040151  
1 1 1 5   19 4  o 71.983  2.2864 52.388  2.1427  53.698  3.5047  50.327  5.5138  73.207  2.3937 70.758  3.8962 2.448784       4.572776  
1 1 1 5   19 5  o 97.475  2.4533 95.670  2.1968  95.848  2.8975  95.113  9.0838  97.858  1.4805 97.093  4.6779 0.7652359      4.906570  
1 1 1 5   19 6  o 103.154 2.2361 107.116 3.0534  108.165 5.0695  105.527 7.6780  103.876 2.4402 102.431 3.7479 1.444450       4.472235  
1 1 1 5   19 7  o 230.590 2.4209 532.668 7.0042  528.096 10.918  540.851 19.540  229.519 2.3784 231.661 4.2173 -2.142044      4.841769  
1 1 1 5   19 8  o 147.899 1.8057 219.478 3.7094  218.971 6.6826  220.110 8.3371  147.765 2.2612 148.032 2.8160 -0.2672882     3.611476  
1 1 1 5   19 9  o 138.902 1.7961 192.108 3.4088  183.880 5.8461  203.615 8.1763  135.430 2.1583 142.374 2.8714 -6.943207      3.592165  
1 1 1 5   19 10 f 81.352  1.9071 66.172  1.8903  65.566  2.8740  67.337  5.5222  80.902  1.7762 81.802  3.3753 -0.8996964     3.814175  
1 1 1 5   19 11 f 32.213  1.3622 10.324  0.6109  9.6880  1.0895  11.135  1.3909  31.098  1.7516 33.327  2.0867 -2.229097      2.724392  
1 1 1 5   19 12 o 128.810 2.5382 167.058 4.5663  165.626 8.3495  168.786 10.078  128.289 3.2542 129.330 3.8962 -1.041397      5.076421  
1 1 1 5   19 13 o 54.401  1.7383 29.627  1.3117  28.854  2.3372  30.616  2.9893  53.621  2.1793 55.181  2.7086 -1.559692      3.476516  
1 1 1 5   19 14 o 9.3216  1.3076 0.8873  0.1640  1.0852  0.3782  0.7358  0.2897  10.237  1.9181 8.4065  1.7778 1.830251       2.615290  
1 1 1 5   19 15 o 32.754  1.3045 10.959  0.5866  12.385  1.0844  9.2779  1.2778  35.138  1.5431 30.371  2.1037 4.766678       2.608953  
1 1 1 5   19 16 o 5.9765  1.4048 0.2426  0.1567  0.5080  0.2251  -0.3655 0.5158  6.9697  1.6401 4.9832  2.2812 1.986496       2.809545  
1 1 1 5   19 17 o 40.577  1.7321 16.318  0.9641  13.807  1.6282  19.963  2.3639  36.909  2.2056 44.245  2.6714 -7.335625      3.464245  
1 1 1 5   19 18 o 30.466  1.9919 9.5658  0.7167  9.5526  2.1618  9.5723  1.0722  30.173  3.5824 30.760  1.7429 -0.5876026     3.983824  
1 1 1 5   19 19 o 42.544  6.7380 28.436  3.9849  26.747  8.9998  29.778  7.1513  38.012  11.132 47.076  7.5955 -9.063625      13.47597  
1 1 1 5   19 20 o 6.8690  1.7779 0.4096  0.2170  0.3461  0.5702  0.4487  0.3503  7.0367  2.7684 6.7013  2.2314 0.3354135      3.555725  
1 1 1 5   19 21 o 16.134  2.4531 3.0738  0.5512  2.3755  1.1797  3.6862  1.0347  13.897  4.0175 18.370  2.8163 -4.472941      4.906251  
1 1 1 5   19 22 o 10.351  2.1944 1.2985  0.3354  1.5697  0.8224  1.1118  0.5663  11.065  3.3938 9.6365  2.7829 1.428971       4.388860  
1 1 1 5   19 23 o 9.6067  2.0272 1.2187  0.2973  1.1014  0.5941  1.3362  0.5952  9.1158  2.9006 10.098  2.8328 -0.9817982     4.054365  
1 1 1 5   20 0  o 74.699  2.4804 56.943  2.4790  50.910  5.8903  61.327  4.2805  71.173  4.1380 78.226  2.7360 -7.053223      4.960741  
1 1 1 5   20 1  o 63.347  2.7763 38.568  2.1043  35.189  3.0861  45.811  6.6142  59.258  2.6039 67.435  4.9041 -8.176735      5.552536  
1 1 1 5   20 2  o 269.734 3.1420 731.894 11.977  759.202 24.662  706.110 23.287  274.603 4.4904 264.864 4.3960 9.738434       6.283973  
1 1 1 5   20 3  o 47.000  2.2077 20.470  0.7011  19.602  0.8381  24.910  4.2897  44.267  0.9467 49.732  4.3127 -5.465733      4.415422  
1 1 1 5   20 4  o 76.405  1.4437 58.678  1.5023  59.766  2.6114  57.204  3.5374  77.263  1.6899 75.547  2.3412 1.716057       2.887416  
1 1 1 5   20 5  o 64.351  1.4794 42.066  1.2957  45.501  2.3040  37.651  2.9607  67.415  1.7088 61.288  2.4154 6.126995       2.958778  
1 1 1 5   20 6  o 135.764 2.1591 186.352 3.8945  191.593 6.5383  178.631 9.6314  138.250 2.3647 133.277 3.6133 4.972763       4.318282  
1 1 1 5   20 7  o 170.729 2.7552 293.368 5.9390  291.846 9.3242  296.037 16.359  170.482 2.7346 170.977 4.7839 -0.4944153     5.510388  
1 1 1 5   20 8  o 120.450 1.9426 145.439 3.2715  142.961 5.9877  148.425 7.2121  119.362 2.5082 121.538 2.9670 -2.176552      3.885124  
1 1 1 5   20 9  o 71.785  1.8696 50.406  1.6340  47.586  2.4485  56.063  4.9123  68.922  1.7763 74.648  3.2903 -5.726479      3.739158  
1 1 1 5   20 10 o 38.567  1.4614 14.632  0.7710  13.127  1.3056  16.803  1.8832  36.200  1.8033 40.934  2.3003 -4.733994      2.922890  
1 1 1 5   20 11 o 80.495  1.3528 65.021  1.5123  64.206  3.3832  65.679  2.7347  80.018  2.1140 80.971  1.6887 -0.9531174     2.705692  
1 1 1 5   20 12 o 42.031  1.4428 17.331  0.8342  14.953  1.4206  20.714  2.0209  38.625  1.8389 45.438  2.2238 -6.812588      2.885673  
1 1 1 5   20 13 o 209.760 1.8274 442.898 5.2784  438.137 12.127  446.568 9.3466  208.612 2.9065 210.907 2.2158 -2.294815      3.654832  
1 1 1 5   20 14 o 133.139 2.6037 179.658 4.8793  177.774 9.2138  181.779 10.372  132.498 3.4770 133.780 3.8765 -1.281677      5.207345  
1 1 1 5   20 15 o 43.883  1.4556 19.197  0.8827  17.991  1.5429  20.808  2.0631  42.316  1.8231 45.449  2.2697 -3.133247      2.911178  
1 1 1 5   20 16 f 38.176  1.9621 14.862  1.0543  13.345  2.1216  16.359  2.0959  36.198  2.9305 40.153  2.6099 -3.955330      3.924203  
1 1 1 5   20 17 o 10.683  1.6845 1.2047  0.2472  1.2576  0.5269  1.1579  0.4657  10.895  2.4739 10.471  2.2868 0.4238729      3.368926  
1 1 1 5   20 18 f 50.105  2.9842 27.420  2.0754  24.467  4.4260  30.027  3.9080  47.077  4.7008 53.132  3.6776 -6.054779      5.968421  
1 1 1 5   20 19 f 12.308  1.8328 1.6554  0.3118  1.2019  0.6728  2.0469  0.5809  10.507  3.0330 14.110  2.0586 -3.603320      3.665609  
1 1 1 5   20 20 o 30.693  3.4178 11.488  1.4081  11.604  3.1883  11.397  2.5219  29.902  5.5393 31.484  4.0051 -1.582132      6.835540  
1 1 1 5   20 21 o 22.367  2.6373 6.0862  0.7997  5.3723  1.6698  6.7424  1.5346  20.483  4.2203 24.251  3.1639 -3.767937      5.274633  
1 1 1 5   20 22 o 7.7310  1.7573 0.6797  0.2168  0.8694  0.4853  0.5265  0.3920  8.5471  2.6042 6.9148  2.3603 1.632288       3.514685  
1 1 1 5   20 23 o 9.2104  3.3415 1.2697  0.7954  1.2697  0.7954  ?       ?       9.2104  3.3415 ?       ?      ?              ?         
1 1 1 5   21 0  o 31.758  2.0103 10.224  0.8773  9.3070  1.9666  10.962  1.5839  30.444  3.2298 33.072  2.3946 -2.627722      4.020694  
1 1 1 5   21 1  o 125.541 2.9832 158.785 5.2944  161.514 10.495  156.006 10.684  126.646 4.1435 124.436 4.2930 2.210068       5.966412  
1 1 1 5   21 2  o 102.292 2.5785 105.290 3.7245  107.750 7.2846  102.716 7.6209  103.535 3.5179 101.049 3.7709 2.486389       5.157055  
1 1 1 5   21 3  o 57.084  2.1922 32.670  1.7618  31.900  3.3170  33.544  3.7575  56.378  2.9418 57.790  3.2510 -1.411617      4.384381  
1 1 1 5   21 4  f 78.008  1.6925 61.040  1.5732  61.136  2.3603  60.850  4.7178  78.153  1.5100 77.863  3.0296 0.2905731      3.385036  
1 1 1 5   21 5  f 57.502  1.0790 33.215  0.8678  34.541  1.6223  31.689  1.8661  58.747  1.3807 56.258  1.6585 2.488667       2.158020  
1 1 1 5   21 6  o 58.523  2.1069 33.608  1.1492  32.838  1.5126  36.039  4.7834  57.277  1.3204 59.768  4.0016 -2.491096      4.213834  
1 1 1 5   21 7  o 90.365  1.5624 81.749  1.7562  81.437  2.7201  82.319  4.9560  90.186  1.5080 90.544  2.7368 -0.3577194     3.124758  
1 1 1 5   21 8  o 116.316 2.0156 135.931 3.3119  136.632 6.4602  135.193 6.7957  116.638 2.7693 115.993 2.9294 0.6456375      4.031171  
1 1 1 5   21 9  o 72.980  1.9290 52.865  1.7110  51.560  2.5839  55.424  5.0645  71.743  1.8008 74.217  3.4119 -2.474304      3.857992  
1 1 1 5   21 10 f 60.606  1.9676 36.081  1.5020  33.997  2.3147  39.932  4.2779  58.238  1.9873 62.974  3.3966 -4.735992      3.935261  
1 1 1 5   21 11 o 98.090  1.5592 97.561  1.7589  99.444  2.5924  93.589  5.4706  99.671  1.3005 96.509  2.8342 3.162193       3.118351  
1 1 1 5   21 12 o 67.536  1.9222 45.757  1.8227  44.339  3.3781  47.418  3.9585  66.427  2.5428 68.646  2.8833 -2.219826      3.844315  
1 1 1 5   21 13 o 93.957  1.7739 88.699  2.3563  85.220  4.6379  92.292  4.7896  92.083  2.5183 95.831  2.4990 -3.748161      3.547786  
1 1 1 5   21 14 o 67.127  2.3275 44.641  1.9273  42.238  2.9230  49.292  5.6577  64.779  2.2561 69.474  4.0718 -4.694305      4.655060  
1 1 1 5   21 15 o 57.400  2.5176 33.285  1.8754  31.910  2.9976  35.583  5.0095  56.122  2.6706 58.678  4.2687 -2.555279      5.035233  
1 1 1 5   21 16 o 60.916  2.6595 38.437  2.2777  38.725  4.3044  38.112  4.8376  61.292  3.5113 60.539  3.9954 0.7530975      5.319083  
1 1 1 5   21 17 o 32.556  1.8037 10.820  0.8230  10.584  1.5186  11.099  1.7967  32.223  2.3564 32.889  2.7314 -0.6665764     3.607329  
1 1 1 5   21 18 o 20.203  1.6621 4.0558  0.4516  4.9750  1.1667  3.4753  0.7368  21.937  2.6592 18.468  1.9948 3.469879       3.324250  
1 1 1 5   21 19 o 48.820  4.3513 30.505  2.8633  27.581  6.4548  32.837  5.1461  44.712  7.2181 52.927  4.8615 -8.214817      8.702603  
1 1 1 5   21 20 o 7.8585  1.6301 0.6513  0.1867  0.8080  0.4576  0.5434  0.3153  8.5914  2.5082 7.1257  2.0827 1.465700       3.260137  
1 1 1 5   21 21 o 28.689  3.5924 11.646  1.3909  12.885  3.1955  10.690  2.4631  28.832  5.7452 28.546  4.3143 0.2857704      7.184758  
1 1 1 5   21 22 o 20.680  4.2526 8.8609  1.3013  10.230  3.1174  7.8797  2.2336  20.247  6.6564 21.114  5.2945 -0.8666325     8.505245  
1 1 1 5   22 0  o 131.249 2.6143 173.160 4.8230  172.169 9.0528  174.290 10.322  130.893 3.4581 131.605 3.9217 -0.7121277     5.228583  
1 1 1 5   22 1  o 36.226  1.8467 13.124  0.9263  12.864  1.6462  13.458  2.1182  35.829  2.2973 36.623  2.8920 -0.7944069     3.693394  
1 1 1 5   22 2  o 33.167  2.0125 10.987  0.9158  11.384  2.1581  10.695  1.5908  33.670  3.2048 32.664  2.4351 1.006233       4.024965  
1 1 1 5   22 3  o 88.509  2.2243 78.784  2.6462  79.315  4.4838  78.019  6.4570  88.940  2.5207 88.078  3.6655 0.8615112      4.448598  
1 1 1 5   22 4  o 112.125 2.2565 124.162 3.1396  118.965 4.7976  134.002 9.0852  108.939 2.2020 115.312 3.9394 -6.372757      4.513042  
1 1 1 5   22 5  o 45.508  1.8413 21.015  0.7584  21.223  0.9975  20.358  3.1652  46.053  1.0829 44.964  3.5198 1.088963       3.682588  
1 1 1 5   22 6  o 124.485 2.1011 154.714 3.1974  152.489 4.8667  158.977 9.3216  123.355 1.9726 125.614 3.7104 -2.258980      4.202185  
1 1 1 5   22 7  o 71.648  1.2805 51.519  1.2919  53.304  2.4854  49.587  2.6904  72.950  1.7035 70.346  1.9122 2.604408       2.560950  
1 1 1 5   22 8  o 29.651  1.4343 8.8240  0.5947  8.9616  1.1010  8.6622  1.2934  29.909  1.8407 29.393  2.2002 0.5154228      2.868576  
1 1 1 5   22 9  o 19.920  1.3292 3.9863  0.3591  4.0381  0.6185  3.9145  0.8563  20.082  1.5400 19.759  2.1668 0.3229885      2.658314  
1 1 1 5   22 10 o 59.904  1.7349 35.773  1.4250  34.362  2.4629  37.712  3.3814  58.540  2.1036 61.268  2.7595 -2.728252      3.469890  
1 1 1 5   22 11 f 54.092  1.6398 29.347  1.2495  28.905  2.3659  29.841  2.6478  53.671  2.2040 54.513  2.4286 -0.8416405     3.279636  
1 1 1 5   22 12 o 21.295  1.3833 4.4846  0.4113  3.7109  0.7337  5.4720  0.9363  19.236  1.9070 23.355  2.0044 -4.118956      2.766670  
1 1 1 5   22 13 o 40.310  1.5241 16.169  0.8180  15.543  1.3477  17.135  2.0811  39.364  1.7118 41.257  2.5222 -1.893261      3.048232  
1 1 1 5   22 14 o 30.113  1.2510 9.1382  0.5298  9.7270  1.0258  8.5092  1.0957  31.129  1.6477 29.098  1.8828 2.030695       2.501986  
1 1 1 5   22 15 o 63.623  2.1057 41.051  1.8814  38.564  3.4674  44.000  4.1133  61.588  2.8149 65.657  3.1324 -4.068829      4.211386  
1 1 1 5   22 16 o 13.612  1.2724 1.8770  0.2429  1.9535  0.4595  1.7912  0.5155  13.918  1.6506 13.307  1.9369 0.6115217      2.544826  
1 1 1 5   22 17 o 17.792  1.4568 3.2143  0.3612  3.1238  0.6524  3.3266  0.8094  17.543  1.8595 18.042  2.2430 -0.4995708     2.913515  
1 1 1 5   22 18 o 35.621  2.5808 13.727  1.2557  13.827  2.9418  13.652  2.1908  35.321  4.1644 35.920  3.0495 -0.5994568     5.161593  
1 1 1 5   22 19 o 28.981  2.5909 9.2298  0.9906  10.045  2.5511  8.7121  1.6195  29.414  4.3366 28.549  2.8363 0.8646641      5.181792  
1 1 1 5   22 20 o 5.1782  1.5270 0.0915  0.1816  0.1153  0.4223  0.0736  0.3185  5.5507  2.3072 4.8057  2.0009 0.7450194      3.053967  
1 1 1 5   22 21 o 12.950  2.2410 2.0353  0.3832  2.1015  1.0789  1.9988  0.5942  12.403  3.9041 13.497  2.2014 -1.093859      4.482029  
1 1 1 5   22 22 o 10.759  2.1542 1.5613  0.3423  1.6153  0.7060  1.5105  0.6645  10.896  3.0944 10.621  2.9978 0.2756910      4.308373  
1 1 1 5   23 0  o 177.650 2.9019 321.208 7.0832  293.402 15.895  343.559 12.777  170.448 4.6628 184.851 3.4559 -14.40353      5.803894  
1 1 1 5   23 1  o 19.346  1.7418 3.7539  0.4765  3.6752  0.9532  3.8326  0.9527  19.143  2.4897 19.550  2.4367 -0.4069576     3.483687  
1 1 1 5   23 2  o 53.057  2.9738 28.531  2.1911  27.240  4.8398  29.598  4.0038  51.901  4.6625 54.214  3.6926 -2.312443      5.947601  
1 1 1 5   23 3  o 16.793  1.6501 2.8321  0.3892  2.7776  0.8293  2.8802  0.7333  16.638  2.4924 16.949  2.1632 -0.3115902     3.300219  
1 1 1 5   23 4  o 69.403  1.8679 48.606  1.8086  45.524  3.9007  51.271  3.3722  67.314  2.8974 71.493  2.3584 -4.178436      3.735877  
1 1 1 5   23 5  o 65.300  1.1913 43.805  0.9011  45.848  1.3466  39.673  2.7240  67.693  0.9946 62.907  2.1651 4.786152       2.382665  
1 1 1 5   23 6  f 140.757 2.1693 197.835 3.7932  194.600 5.8470  203.810 10.799  139.327 2.0983 142.186 3.7975 -2.859573      4.338671  
1 1 1 5   23 7  o 46.134  1.2044 20.978  0.7298  19.825  1.1757  22.864  1.9243  44.504  1.3209 47.763  2.0144 -3.258991      2.408851  
1 1 1 5   23 8  o 73.527  1.3189 54.321  1.3629  56.891  2.6082  51.508  2.8545  75.364  1.7304 71.690  1.9909 3.673195       2.637751  
1 1 1 5   23 9  o 41.281  1.3964 17.015  0.7555  16.784  1.2292  17.384  1.9604  40.939  1.5012 41.623  2.3549 -0.6842422     2.792705  
1 1 1 5   23 10 o 127.193 2.6000 162.819 4.5663  160.166 8.0722  166.275 10.514  126.137 3.1998 128.248 4.0990 -2.110878      5.200036  
1 1 1 5   23 11 o 65.364  1.7510 43.122  1.5510  44.106  2.6774  41.766  3.6868  66.307  2.0189 64.421  2.8615 1.885612       3.502050  
1 1 1 5   23 12 o 51.521  1.6497 26.505  1.1637  25.592  2.0085  27.763  2.7665  50.504  1.9885 52.538  2.6329 -2.033176      3.299398  
1 1 1 5   23 13 o 45.773  1.6161 20.701  0.9508  19.557  1.4959  22.696  2.6095  44.141  1.6945 47.406  2.7523 -3.265091      3.232107  
1 1 1 5   23 14 o 10.728  1.6673 1.2060  0.2435  1.2094  0.4411  1.2018  0.5437  10.771  2.1232 10.686  2.5714 0.8453751E-01  3.334679  
1 1 1 5   23 15 o 23.555  1.2798 5.6005  0.4229  5.7091  0.7940  5.4768  0.9050  23.814  1.6672 23.296  1.9423 0.5173588      2.559685  
1 1 1 5   23 16 o 27.110  1.4048 7.4347  0.5366  7.7465  1.1425  7.1586  1.0117  27.630  2.0675 26.591  1.9024 1.039490       2.809585  
1 1 1 5   23 17 o 16.048  1.3590 2.6184  0.3069  2.6234  0.5812  2.6127  0.6503  16.079  1.8073 16.016  2.0301 0.6319046E-01  2.718015  
1 1 1 5   23 18 o 39.967  8.4051 35.089  5.2452  35.926  12.308  34.468  9.1403  35.817  13.130 44.117  10.497 -8.299915      16.81018  
1 1 1 5   23 19 o 16.280  2.0827 2.9563  0.4281  2.7152  1.0961  3.1107  0.7024  15.265  3.6369 17.296  2.0306 -2.030812      4.165376  
1 1 1 5   23 20 o 7.3960  1.7565 0.5685  0.2107  0.5192  0.5481  0.5993  0.3424  7.3937  2.7605 7.3983  2.1727 -0.4631042E-02 3.513016  
1 1 1 5   23 21 o 8.6336  1.8135 0.8727  0.2513  0.5164  0.5012  1.2311  0.5039  7.0622  2.6391 10.205  2.4881 -3.142956      3.627035  
1 1 1 5   23 22 o 5.6877  1.5319 0.3076  0.1645  0.2054  0.4770  0.3615  0.2510  5.6872  2.4123 5.6881  1.8888 -0.8821487E-03 3.063776  
1 1 1 5   24 0  o 7.2273  1.6859 0.3733  0.1709  0.1207  0.2398  1.0004  0.5952  4.5782  1.7971 9.8764  2.8530 -5.298161      3.371855  
1 1 1 5   24 1  o 65.052  1.8600 42.799  1.6270  44.279  2.7853  40.720  3.9125  66.461  2.0955 63.644  3.0737 2.817287       3.720048  
1 1 1 5   24 2  o 140.545 2.5941 199.189 5.1476  205.965 10.108  192.158 10.490  143.020 3.5337 138.069 3.7987 4.950775       5.188207  
1 1 1 5   24 3  o 67.888  2.3612 44.904  1.9520  51.183  5.9071  41.806  2.9155  71.209  4.1477 64.568  2.2577 6.641289       4.722359  
1 1 1 5   24 4  o 70.398  2.2035 49.420  1.9057  48.499  2.9085  51.170  5.5272  69.557  2.0907 71.238  3.8794 -1.680237      4.406948  
1 1 1 5   24 5  o 91.938  1.1092 83.822  0.7875  83.281  0.9813  86.018  3.9869  91.251  0.5377 92.625  2.1522 -1.374016      2.218336  
1 1 1 5   24 6  o 96.763  1.7600 94.111  1.9335  94.391  2.8123  93.496  6.1872  97.100  1.4481 96.427  3.2082 0.6733246      3.519935  
1 1 1 5   24 7  o 84.214  1.7521 71.259  1.6046  71.400  2.2774  70.922  5.4320  84.456  1.3483 83.972  3.2345 0.4843140      3.504219  
1 1 1 5   24 8  o 33.928  1.3725 11.763  0.5982  12.474  0.9765  10.638  1.5440  35.297  1.3833 32.560  2.3710 2.737221       2.745028  
1 1 1 5   24 9  o 199.025 2.0789 396.353 5.7083  383.871 10.023  412.867 13.261  195.529 2.5630 202.520 3.2739 -6.991394      4.157826  
1 1 1 5   24 10 o 32.958  1.3357 10.933  0.6159  11.423  1.1546  10.373  1.3200  33.761  1.7100 32.156  2.0525 1.605030       2.671461  
1 1 1 5   24 11 o 128.485 2.5527 166.105 4.2796  163.906 6.9334  169.651 11.181  127.659 2.7156 129.311 4.3233 -1.651527      5.105427  
1 1 1 5   24 12 o 37.606  1.8309 14.580  0.7691  15.118  1.1215  13.405  2.4481  38.836  1.4439 36.376  3.3651 2.459942       3.661752  
1 1 1 5   24 13 o 24.470  1.3708 6.0687  0.4585  6.3642  0.8117  5.6851  1.0538  25.180  1.6118 23.759  2.2177 1.421057       2.741600  
1 1 1 5   24 14 o 45.575  1.5819 21.011  1.0064  21.210  1.8486  20.773  2.2090  45.857  2.0156 45.292  2.4387 0.5646629      3.163822  
1 1 1 5   24 15 o 23.738  1.2923 5.7226  0.4293  6.1245  0.8155  5.2757  0.9067  24.645  1.6545 22.831  1.9857 1.813351       2.584681  
1 1 1 5   24 16 o 16.622  1.1877 2.7761  0.2775  3.1855  0.6056  2.4300  0.5122  17.742  1.7068 15.502  1.6521 2.240430       2.375365  
1 1 1 5   24 17 o 9.8570  1.3325 1.1342  0.1716  1.6252  0.2993  0.4749  0.4020  12.697  1.1788 7.0173  2.3902 5.679315       2.665068  
1 1 1 5   24 18 o 10.824  1.8651 1.2843  0.2845  0.9865  0.6981  1.4892  0.4801  9.6335  3.1499 12.014  1.9983 -2.380036      3.730275  
1 1 1 5   24 19 o 14.644  2.0225 2.3709  0.3660  2.3929  1.0156  2.3584  0.5721  14.231  3.5710 15.057  1.8998 -0.8264503     4.044915  
1 1 1 5   24 20 o 6.3204  1.5887 0.3468  0.1953  0.0293  0.4438  0.5965  0.3489  5.3036  2.2900 7.3371  2.2027 -2.033512      3.177453  
1 1 1 5   24 21 o 12.033  2.2404 1.9117  0.3922  1.5760  0.7990  2.2354  0.7703  10.768  3.3538 13.299  2.9716 -2.530544      4.480890  
1 1 1 5   25 0  o 98.371  2.3848 97.252  3.2490  98.387  7.3914  96.362  5.7974  98.813  3.7401 97.930  2.9600 0.8828735      4.769673  
1 1 1 5   25 1  o 70.816  2.0551 50.507  2.0306  49.027  4.4382  51.755  3.7433  69.826  3.1780 71.807  2.6065 -1.981476      4.110197  
1 1 1 5   25 2  o 24.916  2.1278 6.0511  0.7199  7.4586  1.8199  5.1299  1.1910  27.226  3.3423 22.606  2.6343 4.620031       4.255634  
1 1 1 5   25 3  o 62.045  2.0871 38.140  1.7381  41.646  4.3858  35.838  2.8789  64.324  3.4092 59.767  2.4085 4.556763       4.174133  
1 1 1 5   25 4  o 77.168  1.4654 59.091  1.4741  57.149  2.3693  62.289  3.9016  75.545  1.5681 78.790  2.4760 -3.244812      2.930769  
1 1 1 5   25 5  o 60.900  2.9750 36.715  2.3223  34.654  3.6431  40.338  6.4058  58.718  3.1022 63.083  5.0773 -4.365120      5.950020  
1 1 1 5   25 6  o 53.817  1.8625 28.818  1.1860  28.319  1.7605  29.847  3.6346  53.174  1.6554 54.460  3.3370 -1.285332      3.725010  
1 1 1 5   25 7  o 43.230  1.2109 18.511  0.7178  17.300  1.2322  20.202  1.7197  41.564  1.4822 44.896  1.9152 -3.331509      2.421799  
1 1 1 5   25 8  o 60.904  2.5673 36.912  1.6862  36.242  2.3693  38.566  5.8491  60.130  1.9701 61.679  4.7416 -1.549183      5.134563  
1 1 1 5   25 9  o 48.754  1.4550 23.613  0.9563  22.580  1.6019  25.144  2.3726  47.468  1.6874 50.040  2.3707 -2.571686      2.909910  
1 1 1 5   25 10 o 66.028  1.9587 42.549  1.5187  40.159  2.2176  47.742  4.8188  63.294  1.7518 68.762  3.5039 -5.467648      3.917443  
1 1 1 5   25 11 o 65.876  1.7300 43.828  1.4418  44.289  2.2791  43.034  3.9247  66.451  1.7149 65.302  3.0050 1.148941       3.459913  
1 1 1 5   25 12 o 93.582  2.6623 90.550  3.0582  93.658  4.7557  84.951  8.5679  96.375  2.4673 90.790  4.7185 5.584724       5.324667  
1 1 1 5   25 13 o 18.744  1.3502 3.5144  0.3320  3.4302  0.5394  3.6493  0.8638  18.482  1.4592 19.007  2.2722 -0.5245247     2.700445  
1 1 1 5   25 14 o 6.5688  1.3335 0.3955  0.1241  0.2104  0.1929  0.7298  0.3484  4.8031  1.6548 8.3346  2.0914 -3.531529      2.666913  
1 1 1 5   25 15 o 33.769  1.8370 11.687  0.8711  11.961  1.6455  11.378  1.8508  34.246  2.4025 33.291  2.7797 0.9548454      3.674059  
1 1 1 5   25 16 f 25.960  1.5075 6.8599  0.5517  6.4773  1.0418  7.2906  1.1728  25.208  2.0665 26.712  2.1954 -1.503239      3.014954  
1 1 1 5   25 17 o 16.955  1.5196 2.9631  0.3643  2.8998  0.7169  3.0284  0.7407  16.774  2.1369 17.136  2.1611 -0.3621445     3.039181  
1 1 1 5   25 18 o 20.911  1.9449 4.7067  0.5222  4.5266  1.3596  4.8190  0.8477  20.250  3.3571 21.572  1.9649 -1.321714      3.889848  
1 1 1 5   25 19 o 21.156  2.7118 5.2567  0.7057  5.9748  1.9674  4.8551  1.1004  21.215  4.7553 21.096  2.6081 0.1184616      5.423552  
1 1 1 5   25 20 o 15.794  2.1457 2.9875  0.4438  3.1215  1.0999  2.8968  0.7441  15.449  3.6195 16.139  2.3052 -0.6903687     4.291304  
1 1 1 5   25 21 o 13.953  3.1557 3.7333  0.7718  3.2234  1.9501  4.0673  1.2774  11.676  4.9112 16.230  3.9639 -4.553644      6.311312  
1 1 1 5   26 0  o 108.106 1.8090 117.308 2.7619  116.859 5.6880  117.732 5.3690  107.893 2.6359 108.319 2.4783 -0.4267197     3.618048  
1 1 1 5   26 1  o 98.990  1.3355 97.188  1.8257  90.555  3.1807  106.126 4.2855  95.087  1.6725 102.894 2.0825 -7.807228      2.670988  
1 1 1 5   26 2  o 29.651  2.2894 8.9654  0.9338  7.8184  2.0488  9.9260  1.7159  27.859  3.6770 31.442  2.7286 -3.582716      4.578821  
1 1 1 5   26 3  f 125.276 2.1854 157.936 3.8299  160.166 7.0954  155.320 8.3218  126.293 2.8091 124.258 3.3486 2.034348       4.370827  
1 1 1 5   26 4  o 58.087  3.0395 34.036  2.4791  33.440  4.6143  34.729  5.3573  57.576  4.0071 58.598  4.5713 -1.022228      6.078946  
1 1 1 5   26 5  o 43.397  2.5457 19.384  1.4334  17.241  3.6082  20.796  2.3781  41.285  4.3699 45.509  2.6127 -4.224621      5.091424  
1 1 1 5   26 6  f 39.439  1.5378 14.830  0.8196  10.596  1.3346  21.568  2.1242  32.510  2.0525 46.367  2.2906 -13.85746      3.075657  
1 1 1 5   26 7  o 76.918  1.6220 59.581  1.4081  59.948  2.0430  58.768  4.5308  77.384  1.3200 76.452  2.9632 0.9316101      3.243900  
1 1 1 5   26 8  o 128.470 1.9285 164.225 3.0580  160.218 4.6766  171.793 8.8353  126.419 1.8496 130.521 3.3846 -4.102966      3.857058  
1 1 1 5   26 9  o 85.344  2.0640 73.194  2.3571  72.611  3.9489  74.058  5.8472  85.029  2.3221 85.659  3.4131 -0.6301575     4.128096  
1 1 1 5   26 10 o 54.243  1.7330 29.659  1.2200  29.902  1.9776  29.267  3.1848  54.601  1.8110 53.885  2.9552 0.7160988      3.465935  
1 1 1 5   26 11 o 111.819 2.3566 126.857 3.4825  126.889 5.7574  126.808 8.8135  112.163 2.5665 111.475 3.9531 0.6874390      4.713209  
1 1 1 5   26 12 o 47.939  1.8070 22.946  1.1606  21.747  1.9226  24.773  2.9283  46.468  2.0688 49.411  2.9632 -2.942669      3.613912  
1 1 1 5   26 13 o 65.227  3.1819 44.639  2.6867  45.319  4.3731  43.554  6.9671  66.528  3.2867 63.926  5.4493 2.601929       6.363723  
1 1 1 5   26 14 o 8.9515  1.3860 0.8468  0.1710  0.9891  0.3377  0.7008  0.3462  9.7430  1.8008 8.1601  2.1074 1.582885       2.772047  
1 1 1 5   26 15 o 30.281  1.6581 9.4069  0.6861  9.5390  1.2001  9.2306  1.6017  30.635  1.9587 29.927  2.6759 0.7078991      3.316215  
1 1 1 5   26 16 o 14.767  1.4682 2.1782  0.2984  1.7981  0.5067  2.7224  0.7257  13.269  1.9094 16.265  2.2308 -2.996109      2.936342  
1 1 1 5   26 17 o 17.779  1.2665 3.1772  0.3077  2.8340  0.5196  3.6754  0.7542  16.678  1.5578 18.881  1.9972 -2.203072      2.532916  
1 1 1 5   26 18 o 36.320  6.5213 27.743  3.5106  28.017  8.6157  27.554  5.9247  30.371  11.000 42.268  7.0084 -11.89725      13.04256  
1 1 1 5   26 19 o 21.848  3.0644 6.2311  0.8995  6.5488  2.1138  5.9958  1.5658  21.333  5.0303 22.362  3.5010 -1.029667      6.128740  
1 1 1 5   26 20 o 13.947  2.4447 2.6705  0.5132  1.8577  1.1686  3.3071  0.9152  11.181  4.0509 16.713  2.7379 -5.531607      4.889341  
1 1 1 5   26 21 o 12.448  2.7130 2.6745  0.5400  2.5422  1.3064  2.7677  0.9205  11.218  4.2448 13.679  3.3799 -2.460887      5.426085  
1 1 1 5   27 0  o 44.921  2.0211 20.289  1.2790  19.824  2.6715  20.717  2.4539  44.416  3.0074 45.427  2.7009 -1.011532      4.042206  
1 1 1 5   27 1  o 113.665 1.7190 129.387 2.7307  127.086 4.9879  132.170 6.0341  112.581 2.2152 114.748 2.6293 -2.166733      3.438072  
1 1 1 5   27 2  f 92.696  2.7946 87.581  3.4098  82.500  8.5290  90.965  5.6810  90.257  4.7248 95.134  2.9858 -4.877060      5.589188  
1 1 1 5   27 3  o 32.188  2.1657 10.400  0.9645  10.582  2.2050  10.258  1.7144  32.417  3.4010 31.959  2.6822 0.4579582      4.331405  
1 1 1 5   27 4  o 90.715  1.8701 82.406  2.3828  86.231  5.1772  79.144  4.4148  92.637  2.7943 88.793  2.4860 3.843651       3.740118  
1 1 1 5   27 5  o 59.936  2.7787 35.420  1.9697  33.835  2.9006  38.774  6.1372  58.059  2.4980 61.813  4.9643 -3.753647      5.557349  
1 1 1 5   27 6  o 81.432  2.9655 67.119  3.3940  66.326  7.2211  67.822  6.4037  80.917  4.4621 81.947  3.9072 -1.030167      5.931006  
1 1 1 5   27 7  o 108.135 1.6009 117.841 2.3874  121.090 4.2701  113.720 5.4146  109.887 1.9429 106.384 2.5448 3.503189       3.201755  
1 1 1 5   27 8  o 56.240  2.0923 31.728  1.2952  31.545  1.8465  32.159  4.3381  56.105  1.6456 56.376  3.8475 -0.2711601     4.184672  
1 1 1 5   27 9  o 50.754  1.5900 25.947  1.0744  26.243  1.7984  25.507  2.6686  51.159  1.7576 50.350  2.6501 0.8090668      3.179971  
1 1 1 5   27 10 o 39.953  1.2499 16.112  0.6853  16.672  1.2160  15.390  1.5702  40.774  1.4911 39.132  2.0063 1.642403       2.499739  
1 1 1 5   27 11 o 4.4309  1.1705 0.1357  0.0871  0.0811  0.1302  0.2459  0.2629  3.4821  1.3336 5.3797  1.9241 -1.897560      2.341049  
1 1 1 5   27 12 o 51.446  2.0134 26.770  1.3888  26.134  2.3239  27.714  3.4512  50.843  2.2854 52.048  3.3154 -1.204422      4.026746  
1 1 1 5   27 13 o 35.479  1.8012 13.060  0.8490  14.153  1.4580  11.537  2.0324  37.422  1.9481 33.536  3.0302 3.885525       3.602415  
1 1 1 5   27 14 o 26.980  1.4941 7.4016  0.5564  7.4582  0.9911  7.3292  1.2687  27.151  1.8251 26.810  2.3662 0.3413105      2.988260  
1 1 1 5   27 15 o 27.584  1.5879 7.7849  0.6191  7.4916  1.2384  8.0780  1.2379  27.052  2.2889 28.115  2.2014 -1.063242      3.175778  
1 1 1 5   27 16 o 7.9067  1.3680 0.6054  0.1344  0.4568  0.1986  0.9165  0.4155  6.5776  1.5361 9.2358  2.2640 -2.658200      2.735959  
1 1 1 5   27 17 o 11.489  1.2637 1.3151  0.1962  1.1122  0.3220  1.6316  0.5022  10.433  1.5433 12.545  2.0016 -2.112015      2.527483  
1 1 1 5   27 18 o 9.3423  2.1605 0.7072  0.2443  2.0319  1.0323  0.2966  0.3200  12.908  3.7669 5.7766  2.1171 7.131296       4.321095  
1 1 1 5   27 19 o 6.8395  1.6970 0.4874  0.1977  0.5060  0.4838  0.4746  0.3343  7.0550  2.6015 6.6240  2.1799 0.4309711      3.394075  
1 1 1 5   27 20 o 13.698  2.6067 2.8058  0.5254  2.4017  1.1086  3.1700  0.9987  12.231  3.9691 15.166  3.3801 -2.934337      5.213359  
1 1 1 5   28 0  o 70.058  1.4756 49.357  1.4345  47.912  3.1981  50.532  2.6012  69.104  2.3140 71.012  1.8315 -1.908577      2.951131  
1 1 1 5   28 1  o 44.308  2.2876 19.741  1.4226  20.015  3.0760  19.505  2.6465  44.574  3.4505 44.042  3.0046 0.5325165      4.575295  
1 1 1 5   28 2  o 83.635  6.0767 69.821  2.2852  68.852  2.5746  77.472  20.336  82.916  1.5525 84.354  12.054 -1.437782      12.15338  
1 1 1 5   28 3  o 78.271  1.6101 61.216  1.6566  62.538  4.2739  60.379  2.7050  78.908  2.7081 77.634  1.7422 1.274368       3.220129  
1 1 1 5   28 4  o 95.037  2.8698 90.241  3.2593  88.206  4.8677  94.363  9.8639  93.720  2.5969 96.353  5.1186 -2.632805      5.739693  
1 1 1 5   28 5  o 65.992  3.8786 44.427  3.6137  42.943  6.9350  46.042  7.5455  64.877  5.3447 67.106  5.6220 -2.229370      7.757137  
1 1 1 5   28 6  o 104.147 2.1658 109.688 2.9478  107.273 7.5741  111.227 4.8260  103.041 3.6753 105.253 2.2926 -2.211395      4.331689  
1 1 1 5   28 7  o 103.514 1.4589 107.204 2.0403  109.287 4.9695  105.754 3.4614  104.306 2.3822 102.721 1.6849 1.584892       2.917808  
1 1 1 5   28 8  o 95.883  1.7895 92.453  2.2885  92.422  3.8259  92.499  5.6952  95.967  1.9933 95.800  2.9724 0.1665421      3.578919  
1 1 1 5   28 9  o 11.528  1.5754 1.3657  0.2219  1.3716  0.3426  1.3548  0.6300  11.696  1.4647 11.360  2.7895 0.3360996      3.150712  
1 1 1 5   28 10 o 75.584  2.4639 58.924  2.2906  60.899  3.5660  55.377  6.4047  77.746  2.2934 73.423  4.3615 4.322327       4.927712  
1 1 1 5   28 11 o 29.767  1.2118 8.9156  0.5100  9.1364  1.0194  8.6945  1.0207  30.139  1.6911 29.396  1.7361 0.7424831      2.423599  
1 1 1 5   28 12 o 6.6806  1.2067 0.4669  0.1147  0.4246  0.2303  0.5090  0.2287  6.3902  1.7507 6.9710  1.6613 -0.5808258     2.413466  
1 1 1 5   28 13 o 13.254  1.3734 1.9368  0.2260  2.5446  0.4101  1.1907  0.5034  15.907  1.2890 10.601  2.4256 5.305500       2.746872  
1 1 1 5   28 14 o 5.4817  1.3112 0.2684  0.1063  0.2291  0.1568  0.3511  0.3299  4.7741  1.4855 6.1894  2.1611 -1.415322      2.622388  
1 1 1 5   28 15 o 4.9558  1.1466 0.2252  0.0952  0.3092  0.1498  0.0788  0.2609  5.4239  1.3779 4.4877  1.8331 0.9361715      2.293199  
1 1 1 5   28 16 o 16.688  1.2209 2.8669  0.2839  3.5515  0.5871  2.2261  0.5496  18.661  1.5731 14.716  1.8674 3.945415       2.441742  
1 1 1 5   28 17 o 8.1903  1.5721 0.7315  0.1901  0.8960  0.3719  0.5595  0.3889  9.0804  2.0899 7.3003  2.3491 1.780038       3.144170  
1 1 1 5   28 18 o 9.9642  1.7914 1.0628  0.2333  1.5158  0.6585  0.8143  0.3613  11.368  2.8892 8.5604  2.1188 2.807609       3.582860  
1 1 1 5   28 19 o 9.9582  1.9800 1.1955  0.2873  0.9090  0.5050  1.5737  0.6664  8.6904  2.6583 11.226  2.9352 -2.535692      3.960090  
1 1 1 5   28 20 o 5.3204  1.5109 0.2102  0.1584  0.4731  0.4428  0.0638  0.2466  6.5191  2.4701 4.1217  1.7406 2.397398       3.021753  
1 1 1 5   29 0  o 56.671  4.0546 33.254  2.6840  31.363  8.0856  34.194  4.0178  55.083  7.3395 58.259  3.4482 -3.176880      8.109136  
1 1 1 5   29 1  f 55.476  2.5204 30.725  1.8295  29.710  2.9546  32.376  4.8043  54.378  2.7167 56.574  4.2461 -2.196072      5.040791  
1 1 1 5   29 2  o 75.297  2.7379 62.265  1.8301  67.012  2.4484  48.214  7.2473  81.799  1.4966 68.795  5.2673 13.00406       5.475833  
1 1 1 5   29 3  o 106.786 3.0729 115.780 4.5647  117.578 8.3149  113.593 10.121  107.859 3.8545 105.713 4.7868 2.145805       6.145815  
1 1 1 5   29 4  o 121.067 2.2283 143.801 3.0112  137.885 4.2808  157.833 10.153  117.277 1.8251 124.856 4.0659 -7.579025      4.456692  
1 1 1 5   29 5  o 6.4469  1.4374 0.4064  0.1487  0.3100  0.3002  0.5011  0.2946  5.9063  2.0616 6.9876  2.0036 -1.081250      2.874837  
1 1 1 5   29 6  o 112.612 2.3530 127.780 3.7375  131.026 7.8587  124.836 7.1269  113.939 3.4486 111.286 3.2021 2.653625       4.705989  
1 1 1 5   29 7  o 88.762  1.7963 79.347  2.2502  72.604  4.4526  86.237  4.5493  84.928  2.6214 92.595  2.4565 -7.667496      3.592548  
1 1 1 5   29 8  o 64.882  2.1821 43.398  1.7925  45.729  2.8811  39.560  4.7444  67.431  2.1363 62.334  3.8057 5.097054       4.364287  
1 1 1 5   29 9  o 73.163  2.4929 54.431  2.5150  54.127  4.4501  54.826  5.7837  73.090  3.0442 73.236  3.9486 -0.1460648     4.985873  
1 1 1 5   29 10 o 61.034  2.3952 38.485  1.9305  40.020  3.2363  36.216  4.7846  62.846  2.5748 59.222  4.0395 3.624004       4.790305  
1 1 1 5   29 11 o 23.892  1.1993 5.6923  0.4007  5.1157  0.7198  6.4161  0.9036  22.550  1.5959 25.235  1.7905 -2.684414      2.398523  
1 1 1 5   29 12 o 17.417  1.1311 3.1147  0.2702  3.5632  0.5020  2.5919  0.5852  18.822  1.3334 16.012  1.8275 2.809668       2.262236  
1 1 1 5   29 13 o 38.139  2.4873 15.469  1.2588  16.343  2.1437  14.226  3.0493  39.841  2.6903 36.436  4.1844 3.405327       4.974639  
1 1 1 5   29 14 o 10.599  1.2763 1.2669  0.1675  1.6550  0.2919  0.7440  0.3932  12.822  1.1381 8.3756  2.2848 4.446472       2.552564  
1 1 1 5   29 15 o 43.283  6.7210 30.678  3.9978  30.697  7.7429  30.658  8.2653  44.150  9.0801 42.417  9.9117 1.733410       13.44210  
1 1 1 5   29 16 o 13.106  1.3924 1.8287  0.2456  2.2250  0.4851  1.4226  0.4973  14.729  1.6470 11.483  2.2455 3.245700       2.784722  
1 1 1 5   29 17 o 14.996  1.4022 2.3750  0.2949  2.7188  0.5920  2.0336  0.5878  16.135  1.8344 13.856  2.1213 2.279377       2.804384  
1 1 1 5   29 18 o 12.264  1.5658 1.6721  0.2659  1.5647  0.5227  1.7834  0.5413  11.741  2.3081 12.787  2.1165 -1.046163      3.131585  
1 1 1 5   29 19 o 7.5026  1.8052 0.6661  0.2367  0.4607  0.4908  0.8575  0.4573  6.6659  2.5803 8.3393  2.5254 -1.673439      3.610475  
1 1 1 5   30 0  o 63.845  1.1623 41.054  0.9444  41.648  1.5026  40.049  2.5422  64.502  1.1647 63.188  2.0117 1.314381       2.324529  
1 1 1 5   30 1  o 18.606  1.1220 3.4730  0.2935  3.5470  0.5564  3.3905  0.6210  18.818  1.4785 18.393  1.6880 0.4242382      2.243926  
1 1 1 5   30 2  o 79.058  3.2934 63.461  3.1529  63.240  4.7878  63.889  9.2336  79.240  3.0210 78.877  5.8532 0.3634796      6.586829  
1 1 1 5   30 3  o 84.659  2.1785 69.053  2.3213  61.224  3.5243  84.159  6.8005  78.087  2.2567 91.232  3.7270 -13.14538      4.356980  
1 1 1 5   30 4  o 31.597  2.2076 10.518  0.8488  8.5760  2.2992  11.654  1.3456  29.108  3.9494 34.086  1.9738 -4.978165      4.415176  
1 1 1 5   30 5  o 16.990  1.6096 2.3230  0.2850  4.4886  1.2142  1.6588  0.3724  21.112  2.8756 12.868  1.4471 8.244497       3.219243  
1 1 1 5   30 6  o 33.429  2.3112 11.497  1.0265  10.315  2.4748  12.334  1.7541  31.858  3.8842 35.001  2.5058 -3.143456      4.622351  
1 1 1 5   30 7  o 97.192  3.6299 97.133  4.9086  103.655 11.153  92.006  8.7673  99.787  5.5883 94.596  4.6340 5.191162       7.259732  
1 1 1 5   30 8  o 84.965  2.6073 74.930  2.3805  76.869  3.3915  70.364  7.9862  87.437  1.9394 82.493  4.8406 4.944099       5.214625  
1 1 1 5   30 9  o 42.483  1.8463 17.370  1.0009  14.880  1.5298  22.083  2.8950  38.423  1.9907 46.544  3.1100 -8.121033      3.692568  
1 1 1 5   30 10 o 42.528  1.7793 18.302  1.0099  18.101  1.6853  18.603  2.5199  42.352  1.9896 42.705  2.9504 -0.3523407     3.558527  
1 1 1 5   30 11 o 24.863  1.4461 6.3638  0.4781  6.8076  0.8172  5.7381  1.1524  25.990  1.5721 23.735  2.4276 2.255144       2.892200  
1 1 1 5   30 12 o 34.160  1.8756 11.791  0.7971  11.351  1.2251  12.608  2.2815  33.488  1.8291 34.832  3.2750 -1.344021      3.751160  
1 1 1 5   30 13 o 40.197  2.2050 16.951  1.2226  17.602  2.2042  16.140  2.7453  41.295  2.6689 39.099  3.5107 2.195793       4.409976  
1 1 1 5   30 14 o 10.931  1.2474 1.2670  0.1820  1.6155  0.3596  0.9100  0.3684  12.626  1.4242 9.2373  2.0483 3.388308       2.494786  
1 1 1 5   30 15 o 5.4334  1.3729 0.2588  0.1294  0.2053  0.2198  0.3354  0.3148  4.8675  1.7577 5.9993  2.1095 -1.131795      2.745790  
1 1 1 5   30 16 o 10.517  1.3207 1.1933  0.1808  1.3123  0.3123  1.0299  0.4292  11.336  1.3775 9.6980  2.2539 1.637988       2.641481  
1 1 1 5   30 17 o 12.528  1.6532 1.7709  0.2814  2.2758  0.5583  1.2580  0.5672  14.649  1.9058 10.407  2.7019 4.241329       3.306381  
1 1 1 5   30 18 o 9.9994  1.6857 1.1742  0.2369  0.9260  0.4571  1.4411  0.4916  8.8242  2.4848 11.175  2.2788 -2.350444      3.371478  
1 1 1 5   30 19 o 9.4821  1.4039 1.0578  0.1809  1.1816  0.3227  0.8998  0.4119  10.438  1.5458 8.5266  2.3439 1.911007       2.807761  
1 1 1 5   31 0  o 34.101  2.7452 11.531  1.2550  13.047  3.2048  10.555  2.0627  35.843  4.4706 32.360  3.1871 3.482708       5.490352  
1 1 1 5   31 1  o 31.896  2.1252 10.169  0.9475  11.129  2.1297  9.3995  1.7068  33.227  3.2048 30.565  2.7921 2.661310       4.250422  
1 1 1 5   31 2  o 45.701  2.5103 21.149  1.5511  21.400  2.6584  20.799  3.7238  46.105  2.8829 45.297  4.1104 0.8081017      5.020633  
1 1 1 5   31 3  o 49.417  2.1866 24.052  1.3032  22.863  1.9434  26.473  3.9560  47.726  2.0360 51.108  3.8702 -3.381874      4.373102  
1 1 1 5   31 4  o 48.066  2.9796 23.342  1.9378  24.728  4.7523  22.387  3.2721  49.120  4.8374 47.013  3.4800 2.107082       5.959145  
1 1 1 5   31 5  o 71.545  2.4673 52.043  2.4375  52.668  4.3522  51.249  5.5405  72.168  3.0153 70.922  3.9060 1.245758       4.934503  
1 1 1 5   31 6  o 46.545  3.0555 22.037  1.6818  22.769  5.1263  21.680  2.5029  46.759  5.4817 46.330  2.7012 0.4290657      6.111043  
1 1 1 5   31 7  o 45.108  2.7484 20.884  1.5463  20.621  4.2975  21.031  2.4154  44.607  4.8171 45.610  2.6479 -1.002720      5.496891  
1 1 1 5   31 8  o 8.4298  1.5180 0.7437  0.1829  0.5994  0.3598  0.8930  0.3722  7.6310  2.2227 9.2287  2.0680 -1.597673      3.035969  
1 1 1 5   31 9  o 52.478  3.4207 29.351  2.3773  27.299  5.8017  30.775  4.0276  50.338  5.7627 54.618  3.6871 -4.279793      6.841341  
1 1 1 5   31 10 o 3.8854  1.0127 0.1088  0.0539  0.0883  0.0712  0.1726  0.2219  3.0443  1.0059 4.7265  1.7579 -1.682197      2.025363  
1 1 1 5   31 11 o 30.260  1.3950 9.1235  0.5765  8.2677  0.9754  10.360  1.4095  28.607  1.7049 31.913  2.2084 -3.305899      2.789921  
1 1 1 5   31 12 o 65.070  3.0044 48.470  2.2185  54.438  3.4132  37.388  6.3378  72.874  2.3419 57.267  5.5336 15.60677       6.008742  
1 1 1 5   31 13 o 23.949  1.4326 5.9194  0.4796  6.3778  0.9109  5.4097  1.0128  24.992  1.8223 22.906  2.2109 2.086315       2.865110  
1 1 1 5   31 14 o 42.020  2.7979 19.775  1.6435  19.245  3.0116  20.413  3.6177  41.794  3.6029 42.247  4.2816 -0.4529419     5.595788  
1 1 1 5   31 15 o 11.057  1.1212 1.2557  0.1706  1.2610  0.3018  1.2488  0.3925  11.122  1.3566 10.992  1.7854 0.1298780      2.242301  
1 1 1 5   31 16 o 8.6836  1.3407 0.8299  0.1555  0.9320  0.2605  0.6788  0.3856  9.5240  1.3678 7.8432  2.3063 1.680803       2.681429  
1 1 1 5   31 17 o 18.255  1.7401 3.7474  0.4443  3.6273  0.8148  3.8915  0.9772  18.103  2.2504 18.406  2.6546 -0.3031178     3.480122  
1 1 1 5   31 18 o 6.4440  1.2585 0.4739  0.1194  0.5350  0.2116  0.3947  0.2738  6.9322  1.5633 5.9559  1.9727 0.9762754      2.517023  
1 1 1 5   32 0  o 15.851  1.9865 2.4670  0.4213  3.3324  1.0736  1.9083  0.6933  18.168  2.9548 13.533  2.6560 4.634416       3.973041  
1 1 1 5   32 1  o 29.036  2.6513 8.6016  1.0459  8.3337  2.4678  8.7987  1.8153  28.568  4.3192 29.505  3.0763 -0.9370823     5.302692  
1 1 1 5   32 2  o 8.0036  1.6212 0.5307  0.1724  0.2307  0.2472  1.2209  0.5690  5.2172  1.8659 10.790  2.6518 -5.572781      3.242496  
1 1 1 5   32 3  o 39.268  2.3619 15.761  1.2908  14.312  2.7699  17.025  2.4174  37.503  3.6929 41.033  2.9457 -3.529774      4.723817  
1 1 1 5   32 4  o 50.497  2.5647 25.714  1.7486  27.400  4.3171  24.567  2.9391  51.730  4.1728 49.264  2.9830 2.465382       5.129372  
1 1 1 5   32 5  o 82.373  1.7345 68.061  1.7793  67.109  2.7518  69.803  5.0349  81.752  1.6830 82.994  3.0333 -1.242012      3.468910  
1 1 1 5   32 6  o 50.769  3.5326 25.183  2.1035  32.645  6.9164  21.921  3.0228  55.170  6.2684 46.367  3.2596 8.802139       7.065204  
1 1 1 5   32 7  o 54.405  2.6542 30.460  2.0410  31.906  4.1764  29.078  3.9920  55.668  3.7512 53.142  3.7559 2.525772       5.308349  
1 1 1 5   32 8  o 32.355  2.0780 10.768  0.9309  9.9452  2.0471  11.454  1.7071  31.129  3.2881 33.581  2.5418 -2.452211      4.156002  
1 1 1 5   32 9  o 43.337  3.4506 20.160  2.0898  20.538  4.5960  19.846  3.8324  43.444  5.2896 43.230  4.4326 0.2134819      6.901281  
1 1 1 5   32 10 o 51.533  4.2294 29.978  3.0601  28.217  6.3709  31.605  5.8886  49.637  6.4175 53.430  5.5106 -3.792416      8.458781  
1 1 1 5   32 11 o 25.440  1.6569 6.5415  0.5855  5.7573  1.0258  7.5844  1.3640  23.737  2.1607 27.143  2.5125 -3.405809      3.313801  
1 1 1 5   32 12 o 32.207  2.1230 10.860  0.9558  10.032  1.7238  11.890  2.1452  30.957  2.7841 33.458  3.2058 -2.500910      4.246051  
1 1 1 5   32 13 o 34.996  2.5427 13.393  1.2579  12.843  2.4667  13.966  2.5668  34.260  3.6001 35.732  3.5917 -1.472401      5.085374  
1 1 1 5   32 14 o 11.783  1.3253 1.4686  0.2120  1.7080  0.4158  1.2194  0.4327  12.911  1.6100 10.655  2.1056 2.256070       2.650601  
1 1 1 5   32 15 o 8.8514  1.1604 0.8462  0.1366  0.9874  0.2468  0.6710  0.3061  9.8429  1.2535 7.8599  1.9531 1.982991       2.320765  
1 1 1 5   32 16 o 14.305  2.0644 2.3684  0.3549  2.2862  0.5361  2.5293  1.0499  14.668  1.8276 13.942  3.7022 0.7259827      4.128702  
1 1 1 5   32 17 o 8.4694  1.6493 0.7725  0.1694  0.6613  0.2371  1.0506  0.5927  7.7686  1.5809 9.1701  2.8950 -1.401563      3.298548  
1 1 1 5   32 18 o 7.4605  1.2624 0.6193  0.1233  0.5248  0.1962  0.7789  0.3315  6.8567  1.4734 8.0642  2.0504 -1.207484      2.524875  
1 1 1 5   33 0  o 31.999  2.9335 10.440  1.3088  7.9631  2.4253  13.344  2.8430  27.855  4.3535 36.143  3.9329 -8.288528      5.866912  
1 1 1 5   33 1  o 58.160  1.6854 34.038  0.9331  33.982  1.2463  34.208  3.7127  58.247  1.0699 58.074  3.1965 0.1733017      3.370803  
1 1 1 5   33 2  o 113.287 4.4452 0.0000  0.0000  ?       ?       131.975 10.072  ?       ?      113.287 4.4452 ?              ?         
1 1 1 5   33 3  o 97.118  3.0735 97.186  4.1652  96.143  9.1456  98.059  7.6485  96.372  4.7450 97.864  3.9077 -1.492203      6.146940  
1 1 1 5   33 4  o 32.320  2.8935 10.628  1.2028  11.364  3.2595  10.198  1.9061  32.971  4.9430 31.669  3.0095 1.301489       5.787041  
1 1 1 5   33 5  o 19.347  1.7616 3.8111  0.4733  3.5959  1.0406  3.9905  0.8680  18.815  2.7653 19.879  2.1833 -1.063822      3.523279  
1 1 1 5   33 6  o 74.038  3.6123 58.149  3.7549  67.208  7.6477  49.411  7.3769  79.971  4.7815 68.104  5.4159 11.86646       7.224583  
1 1 1 5   33 7  o 38.090  2.7454 15.294  1.4131  13.754  3.2710  16.466  2.4878  36.112  4.5289 40.067  3.1045 -3.955082      5.490836  
1 1 1 5   33 8  o 37.215  2.6451 14.543  1.3448  14.047  3.1150  14.920  2.3663  36.403  4.2785 38.028  3.1113 -1.624317      5.290117  
1 1 1 5   33 9  o 20.786  1.7890 4.3559  0.5183  3.4214  0.9253  5.5459  1.1784  18.288  2.5297 23.284  2.5305 -4.995512      3.578087  
1 1 1 5   33 10 o 30.207  2.9359 0.0000  0.0000  ?       ?       9.4910  1.7737  ?       ?      30.207  2.9359 ?              ?         
1 1 1 5   33 11 o 16.120  1.7694 0.0000  0.0000  ?       ?       2.6464  0.5705  ?       ?      16.120  1.7694 ?              ?         
1 1 1 5   33 12 o 7.9311  1.0872 0.6622  0.1155  0.7247  0.2043  0.5809  0.2657  8.4701  1.2059 7.3921  1.8094 1.078059       2.174451  
1 1 1 5   33 13 f 24.449  2.2492 6.2085  0.7139  5.1684  1.1103  8.0817  1.9997  22.111  2.5108 26.788  3.7325 -4.676380      4.498427  
1 1 1 5   33 14 o 8.7358  1.3272 0.8162  0.1537  0.8559  0.2558  0.7565  0.3849  9.1519  1.3977 8.3196  2.2566 0.8323383      2.654371  
1 1 1 5   33 15 o 11.880  1.5517 1.5891  0.2419  1.8299  0.4272  1.2747  0.5578  13.250  1.6122 10.511  2.6518 2.739514       3.103451  
1 1 1 5   33 16 o 11.388  1.4816 1.4688  0.2256  1.6189  0.4069  1.2821  0.5062  12.340  1.6489 10.437  2.4620 1.903325       2.963139  
1 1 1 5   33 17 o 9.7745  1.3538 1.0839  0.1675  1.0823  0.2689  1.0866  0.4443  10.116  1.3292 9.4335  2.3588 0.6820469      2.707554  
1 1 1 5   34 0  o 12.984  1.9299 1.7687  0.3425  1.9350  0.7209  1.6181  0.6524  13.574  2.7517 12.394  2.7066 1.179348       3.859749  
1 1 1 5   34 1  o 21.954  2.5378 4.8891  0.7771  4.3721  1.3831  5.5521  1.7737  20.680  3.3441 23.228  3.8181 -2.547483      5.075500  
1 1 1 5   34 2  o 33.736  2.4743 10.492  0.9115  14.892  3.3884  8.8729  1.2470  37.819  4.4798 29.653  2.1026 8.166130       4.948653  
1 1 1 5   34 3  o 24.433  2.3439 6.1234  0.7664  6.0245  1.8782  6.1917  1.2948  24.162  3.8868 24.704  2.6205 -0.5426502     4.687711  
1 1 1 5   34 4  o 33.354  2.5807 11.494  1.2046  10.965  2.5783  11.958  2.2608  32.545  3.9612 34.163  3.3088 -1.617386      5.161301  
1 1 1 5   34 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 5   34 6  o 41.250  2.9882 18.221  1.5899  16.609  4.0401  19.267  2.6216  39.204  5.1527 43.296  3.0276 -4.092125      5.976352  
1 1 1 5   34 7  o 38.322  3.8754 16.614  1.7775  14.990  4.7562  17.583  2.8383  35.537  6.9394 41.106  3.4524 -5.569187      7.750756  
1 1 1 5   34 8  o 17.402  1.9780 2.9569  0.4123  3.9371  1.2705  2.4860  0.6104  19.151  3.4422 15.653  1.9498 3.497633       3.956052  
1 1 1 5   34 9  o 39.338  3.0702 16.672  1.6686  17.979  3.8789  15.685  2.9282  40.327  4.8094 38.350  3.8177 1.976910       6.140470  
1 1 1 5   34 10 o 34.217  3.1286 0.0000  0.0000  ?       ?       12.390  2.1411  ?       ?      34.217  3.1286 ?              ?         
1 1 1 5   34 11 o 5.8337  2.0511 0.0000  0.0000  ?       ?       0.3123  0.2976  ?       ?      5.8337  2.0511 ?              ?         
1 1 1 5   34 12 o 13.864  1.0862 1.9190  0.2074  1.6355  0.3541  2.3199  0.5008  12.680  1.3964 15.048  1.6641 -2.368116      2.172353  
1 1 1 5   34 13 o 3.8765  1.0302 0.1048  0.0755  0.1556  0.1177  0.0137  0.2109  3.9719  1.2935 3.7810  1.6039 0.1908937      2.060479  
1 1 1 5   34 14 o 20.731  2.7823 5.1756  0.7516  4.0601  1.2290  6.9319  1.9348  18.369  3.4718 23.093  4.3486 -4.724209      5.564551  
1 1 1 5   34 15 o 17.143  1.6039 3.2613  0.3880  3.3857  0.7614  3.1321  0.7910  17.548  2.1695 16.738  2.3628 0.8101349      3.207731  
1 1 1 5   34 16 o 8.2301  1.2708 0.7337  0.1321  0.6732  0.2038  0.8452  0.3754  8.0138  1.2716 8.4465  2.2006 -0.4327316     2.541611  
1 1 1 5   35 0  o 20.141  1.8138 4.1563  0.5071  4.5204  0.9454  3.7351  1.0936  21.138  2.2364 19.144  2.8562 1.993349       3.627577  
1 1 1 5   35 1  o 22.380  2.0972 4.5364  0.5666  7.2221  1.8860  3.3829  0.8099  26.474  3.5619 18.285  2.2147 8.188457       4.194304  
1 1 1 5   35 2  f 55.156  2.2600 31.199  1.7623  30.527  3.4564  31.899  3.5955  54.562  3.1674 55.749  3.2247 -1.186794      4.520097  
1 1 1 5   35 3  o 31.151  2.6792 0.0000  0.0000  ?       ?       9.8968  1.6692  ?       ?      31.151  2.6792 ?              ?         
1 1 1 5   35 4  o 36.884  3.5151 11.420  1.2746  23.653  5.8623  8.0210  1.6288  45.812  6.3982 27.956  2.9131 17.85640       7.030143  
1 1 1 5   35 5  o 34.325  2.7903 11.962  1.1814  13.992  3.5045  10.930  1.7822  35.996  4.8678 32.653  2.7290 3.343254       5.580577  
1 1 1 5   35 6  o 28.113  2.6564 8.3638  1.0397  6.6822  2.0642  10.070  2.0949  25.110  4.1102 31.116  3.3663 -6.005838      5.312794  
1 1 1 5   35 7  o 12.551  2.0921 1.4159  0.2924  2.6517  1.0966  0.9665  0.3988  15.552  3.5948 9.5492  2.1413 6.002703       4.184213  
1 1 1 5   35 8  o 18.332  2.0429 3.4309  0.4701  3.9995  1.2935  3.1062  0.7386  19.215  3.4949 17.448  2.1167 1.767756       4.085869  
1 1 1 5   35 9  o 16.437  1.8296 0.0000  0.0000  ?       ?       2.7580  0.6014  ?       ?      16.437  1.8296 ?              ?         
1 1 1 5   35 10 o 19.052  2.0238 0.0000  0.0000  ?       ?       3.7340  0.7711  ?       ?      19.052  2.0238 ?              ?         
1 1 1 5   35 11 o 24.895  2.7094 0.0000  0.0000  ?       ?       6.5992  1.3490  ?       ?      24.895  2.7094 ?              ?         
1 1 1 5   35 12 o 20.119  1.9503 0.0000  0.0000  ?       ?       4.2180  0.7848  ?       ?      20.119  1.9503 ?              ?         
1 1 1 5   35 13 o 23.878  2.6807 6.6826  0.8585  4.8347  1.4333  9.4423  2.1406  19.884  3.7416 27.873  3.8399 -7.988461      5.361411  
1 1 1 5   35 14 o 12.313  1.3976 1.6266  0.2240  1.5113  0.3707  1.8026  0.5659  12.011  1.5432 12.615  2.3306 -0.6036921     2.795213  
1 1 1 5   35 15 o 11.800  1.5298 1.6235  0.2253  1.7757  0.3696  1.3860  0.5769  12.988  1.4229 10.613  2.7085 2.375793       3.059517  
1 1 1 5   35 16 o 12.119  4.1368 0.0000  0.0000  ?       ?       2.6662  1.2040  ?       ?      12.119  4.1368 ?              ?         
1 1 1 5   36 0  o 23.410  1.9480 5.2988  0.6089  7.5906  1.6394  3.9448  0.9686  27.151  3.0191 19.668  2.4624 7.482889       3.895955  
1 1 1 5   36 1  o 18.335  1.7202 3.4302  0.4453  3.1803  0.8844  3.6835  0.8969  17.651  2.5052 19.019  2.3580 -1.367277      3.440353  
1 1 1 5   36 2  o 25.697  2.4209 6.3674  0.8033  9.2476  2.3356  4.8577  1.2243  29.643  3.9397 21.751  2.8145 7.891661       4.841705  
1 1 1 5   36 3  o 17.190  1.6256 3.0091  0.3848  3.0066  0.8857  3.0110  0.6805  17.143  2.5832 17.237  1.9741 -0.9333611E-01 3.251149  
1 1 1 5   36 4  o 13.474  2.0355 1.9336  0.3759  1.7460  0.7247  2.1357  0.7810  12.778  2.9015 14.171  2.8557 -1.392941      4.071084  
1 1 1 5   36 5  o 33.070  2.8072 11.658  1.2723  11.904  2.9742  11.473  2.2235  33.074  4.4963 33.066  3.3622 0.7564545E-02  5.614398  
1 1 1 5   36 6  o 19.672  2.2529 4.1233  0.5453  4.0446  1.4642  4.1700  0.8689  19.135  3.9598 20.208  2.1499 -1.072750      4.505789  
1 1 1 5   36 7  o 39.877  4.2264 0.0000  0.0000  ?       ?       17.392  3.3707  ?       ?      39.877  4.2264 ?              ?         
1 1 1 5   36 8  o 28.762  3.0443 0.0000  0.0000  ?       ?       8.7727  1.7512  ?       ?      28.762  3.0443 ?              ?         
1 1 1 5   36 9  o 18.107  1.7986 0.0000  0.0000  ?       ?       3.3562  0.6514  ?       ?      18.107  1.7986 ?              ?         
1 1 1 5   36 10 o 16.683  2.2711 0.0000  0.0000  ?       ?       2.9118  0.7578  ?       ?      16.683  2.2711 ?              ?         
1 1 1 5   36 11 o 14.142  1.7612 0.0000  0.0000  ?       ?       2.0687  0.4982  ?       ?      14.142  1.7612 ?              ?         
1 1 1 5   36 12 o 17.129  2.3000 0.0000  0.0000  ?       ?       3.1554  0.7879  ?       ?      17.129  2.3000 ?              ?         
1 1 1 5   36 13 f 7.6991  2.2767 0.0000  0.0000  ?       ?       0.6680  0.3747  ?       ?      7.6991  2.2767 ?              ?         
1 1 1 5   36 14 o 19.306  2.8466 0.0000  0.0000  ?       ?       4.4702  1.0992  ?       ?      19.306  2.8466 ?              ?         
1 1 1 5   36 15 o 7.3573  2.2411 0.0000  0.0000  ?       ?       0.6504  0.3594  ?       ?      7.3573  2.2411 ?              ?         
1 1 1 5   37 0  o 7.3963  0.9799 0.5671  0.0989  0.8450  0.2142  0.3286  0.1839  9.1680  1.1684 5.6247  1.5733 3.543260       1.959758  
1 1 1 5   37 1  o 40.932  3.4916 17.325  1.8969  28.822  5.0210  10.344  3.0486  51.220  4.9014 30.643  4.9743 20.57671       6.983299  
1 1 1 5   37 2  o 4.7488  1.0727 0.2221  0.0815  0.1968  0.1763  0.2439  0.1515  4.6139  1.5827 4.8837  1.4485 -0.2697787     2.145475  
1 1 1 5   37 3  o 12.629  1.5132 1.6002  0.2368  1.8837  0.6697  1.4451  0.3662  13.302  2.6101 11.955  1.5317 1.347234       3.026310  
1 1 1 5   37 4  o 23.472  3.3576 5.5013  0.9007  8.5190  3.0898  4.2595  1.2714  26.752  5.9316 20.193  3.1481 6.559221       6.715262  
1 1 1 5   37 5  o 15.001  2.0631 0.0000  0.0000  ?       ?       2.2993  0.6190  ?       ?      15.001  2.0631 ?              ?         
1 1 1 5   37 6  o 16.589  1.7220 0.0000  0.0000  ?       ?       2.8034  0.5713  ?       ?      16.589  1.7220 ?              ?         
1 1 1 5   37 7  o 29.510  3.9647 0.0000  0.0000  ?       ?       9.6372  2.3400  ?       ?      29.510  3.9647 ?              ?         
1 1 1 5   37 8  f 10.695  1.3959 0.0000  0.0000  ?       ?       1.1614  0.2986  ?       ?      10.695  1.3959 ?              ?         
1 1 1 5   37 9  o 7.9928  2.1142 0.0000  0.0000  ?       ?       0.6891  0.3432  ?       ?      7.9928  2.1142 ?              ?         
1 1 1 5   37 10 o 20.949  2.9041 0.0000  0.0000  ?       ?       4.8012  1.2168  ?       ?      20.949  2.9041 ?              ?         
1 1 1 5   37 11 o 25.176  4.9849 0.0000  0.0000  ?       ?       8.6733  2.4207  ?       ?      25.176  4.9849 ?              ?         
1 1 1 5   37 12 o 8.3442  1.6338 0.0000  0.0000  ?       ?       0.7532  0.2629  ?       ?      8.3442  1.6338 ?              ?         
1 1 1 5   37 13 o 8.4218  2.3868 0.0000  0.0000  ?       ?       0.8338  0.4204  ?       ?      8.4218  2.3868 ?              ?         
1 1 1 5   37 14 o 5.2163  1.8487 0.0000  0.0000  ?       ?       0.2812  0.2422  ?       ?      5.2163  1.8487 ?              ?         
1 1 1 5   38 0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 5   38 1  o 6.7794  0.9428 0.4490  0.0824  0.6750  0.2236  0.3172  0.1304  8.0546  1.4400 5.5042  1.2172 2.550431       1.885543  
1 1 1 5   38 2  o 6.8228  1.3770 0.0000  0.0000  ?       ?       0.4867  0.1813  ?       ?      6.8228  1.3770 ?              ?         
1 1 1 5   38 3  o 29.312  4.7458 0.0000  0.0000  ?       ?       9.7486  2.7821  ?       ?      29.312  4.7458 ?              ?         
1 1 1 5   38 4  o 26.254  4.8657 0.0000  0.0000  ?       ?       8.0951  2.4589  ?       ?      26.254  4.8657 ?              ?         
1 1 1 5   38 5  o 5.5583  1.6820 0.0000  0.0000  ?       ?       0.3174  0.2029  ?       ?      5.5583  1.6820 ?              ?         
1 1 1 5   38 6  o 23.129  2.6951 0.0000  0.0000  ?       ?       5.6414  1.2467  ?       ?      23.129  2.6951 ?              ?         
1 1 1 5   38 7  o 23.904  2.7889 0.0000  0.0000  ?       ?       6.1020  1.3333  ?       ?      23.904  2.7889 ?              ?         
1 1 1 5   38 8  o 4.9215  1.6699 0.0000  0.0000  ?       ?       0.2327  0.1962  ?       ?      4.9215  1.6699 ?              ?         
1 1 1 5   38 9  o 17.595  3.7600 0.0000  0.0000  ?       ?       3.6801  1.2844  ?       ?      17.595  3.7600 ?              ?         
1 1 1 5   38 10 o 20.184  3.8910 0.0000  0.0000  ?       ?       5.0699  1.5147  ?       ?      20.184  3.8910 ?              ?         
1 1 1 5   38 11 o 19.795  3.7919 0.0000  0.0000  ?       ?       5.0615  1.4477  ?       ?      19.795  3.7919 ?              ?         
1 1 1 5   38 12 o 7.9661  2.3065 0.0000  0.0000  ?       ?       0.7378  0.3885  ?       ?      7.9661  2.3065 ?              ?         
1 1 1 5   38 13 o 4.3070  1.5573 0.0000  0.0000  ?       ?       0.1761  0.1726  ?       ?      4.3070  1.5573 ?              ?         
1 1 1 5   39 0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 5   39 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 5   39 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 5   39 3  o 10.773  1.2485 0.0000  0.0000  ?       ?       1.1736  0.2690  ?       ?      10.773  1.2485 ?              ?         
1 1 1 5   39 4  o 12.646  4.1375 0.0000  0.0000  ?       ?       1.8186  1.2044  ?       ?      12.646  4.1375 ?              ?         
1 1 1 5   39 5  f 14.076  2.0336 0.0000  0.0000  ?       ?       2.0530  0.5725  ?       ?      14.076  2.0336 ?              ?         
1 1 1 5   39 6  f 11.400  1.6179 0.0000  0.0000  ?       ?       1.3321  0.3689  ?       ?      11.400  1.6179 ?              ?         
1 1 1 5   39 7  o 9.1424  1.7790 0.0000  0.0000  ?       ?       0.8918  0.3137  ?       ?      9.1424  1.7790 ?              ?         
1 1 1 5   39 8  o 3.1305  1.3848 0.0000  0.0000  ?       ?       -0.0503 0.1712  ?       ?      3.1305  1.3848 ?              ?         
1 1 1 5   39 9  o 11.244  2.0196 0.0000  0.0000  ?       ?       1.3788  0.4377  ?       ?      11.244  2.0196 ?              ?         
1 1 1 5   39 10 o 7.0327  1.8517 0.0000  0.0000  ?       ?       0.5475  0.2640  ?       ?      7.0327  1.8517 ?              ?         
1 1 1 5   39 11 o 7.3811  2.1906 0.0000  0.0000  ?       ?       0.6243  0.3464  ?       ?      7.3811  2.1906 ?              ?         
1 1 1 5   39 12 o 6.7382  1.8319 0.0000  0.0000  ?       ?       0.5206  0.2533  ?       ?      6.7382  1.8319 ?              ?         
1 1 1 5   40 0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 5   40 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 5   40 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 5   40 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 5   40 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 5   40 5  o 6.0255  1.4654 0.0000  0.0000  ?       ?       0.3863  0.1751  ?       ?      6.0255  1.4654 ?              ?         
1 1 1 5   40 6  o 7.4314  1.3355 0.0000  0.0000  ?       ?       0.5802  0.1913  ?       ?      7.4314  1.3355 ?              ?         
1 1 1 5   40 7  o 3.6007  1.3348 0.0000  0.0000  ?       ?       0.1052  0.1277  ?       ?      3.6007  1.3348 ?              ?         
1 1 1 5   40 8  o 7.7504  1.6324 0.0000  0.0000  ?       ?       0.6504  0.2451  ?       ?      7.7504  1.6324 ?              ?         
1 1 1 5   40 9  o 6.6973  1.7369 0.0000  0.0000  ?       ?       0.4948  0.2346  ?       ?      6.6973  1.7369 ?              ?         
1 1 1 5   40 10 o 12.327  4.0957 0.0000  0.0000  ?       ?       2.3129  1.1803  ?       ?      12.327  4.0957 ?              ?         
1 1 1 5   40 11 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 5   41 0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 5   41 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 5   41 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 5   41 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 5   41 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 5   41 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 5   41 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 5   41 7  f 6.6290  0.8896 0.0000  0.0000  ?       ?       0.4464  0.1179  ?       ?      6.6290  0.8896 ?              ?         
1 1 1 5   41 8  o 11.148  2.4600 0.0000  0.0000  ?       ?       1.4596  0.5338  ?       ?      11.148  2.4600 ?              ?         
1 1 1 5   41 9  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 5   41 10 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 5   42 0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 5   42 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 5   42 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 5   42 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 5   42 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 5   42 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 5   42 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 5   42 7  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 5   42 8  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 5   42 9  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 5   43 0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 5   43 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 5   43 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 5   43 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 5   43 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 5   43 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 5   43 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 5   43 7  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 5   44 0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 5   44 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 5   44 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 5   44 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 5   44 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 5   44 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 5   45 0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 5   45 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 5   45 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 6   0  0  o 77.730  1.9035 60.986  2.0724  66.681  4.0447  55.001  4.2500  81.509  2.4862 73.952  2.8830 0.000000       0.000000  
1 1 1 6   0  1  o 132.786 2.3600 176.941 4.4248  179.895 8.8238  173.969 8.8756  133.905 3.2992 131.667 3.3754 0.000000       0.000000  
1 1 1 6   0  2  o 30.386  2.7211 9.3798  1.1041  7.5048  1.8533  12.143  2.7311  26.679  3.5736 34.092  4.1046 0.000000       0.000000  
1 1 1 6   0  3  o 147.381 2.2322 217.587 4.6300  215.499 8.7882  219.913 9.7853  146.649 2.9991 148.113 3.3070 0.000000       0.000000  
1 1 1 6   0  4  o 62.241  2.0780 39.019  1.8201  38.010  3.6093  40.044  3.6716  61.422  2.9527 63.060  2.9247 0.000000       0.000000  
1 1 1 6   0  5  o 14.576  2.3079 2.4119  0.4076  2.3934  0.9151  2.4268  0.7351  14.210  3.7353 14.941  2.7116 0.000000       0.000000  
1 1 1 6   0  6  o 349.078 2.9756 1219.59 14.673  1182.82 28.461  1258.72 30.287  343.657 4.1422 354.499 4.2732 0.000000       0.000000  
1 1 1 6   0  7  o 129.299 2.1208 167.391 3.8661  163.121 7.4149  172.043 8.0777  127.583 2.9093 131.014 3.0866 0.000000       0.000000  
1 1 1 6   0  8  o 70.236  1.7877 49.008  1.7316  45.305  3.0226  53.975  4.0542  67.182  2.2552 73.289  2.7745 0.000000       0.000000  
1 1 1 6   0  9  o 5.4285  2.2210 0.3552  0.2767  0.5095  0.5562  0.2025  0.5506  6.0019  3.2871 4.8550  2.9878 0.000000       0.000000  
1 1 1 6   0  10 o 101.019 2.3644 103.125 2.9002  100.596 8.3576  104.469 4.4414  99.927  4.1979 102.111 2.1770 0.000000       0.000000  
1 1 1 6   0  11 o 201.202 2.5277 408.926 7.0712  377.305 15.308  436.073 13.142  193.843 3.9521 208.560 3.1523 0.000000       0.000000  
1 1 1 6   0  12 o 13.895  2.6425 2.2716  0.4124  2.3504  1.1351  2.2267  0.6478  13.370  4.6928 14.420  2.4309 0.000000       0.000000  
1 1 1 6   0  13 o 193.726 3.0321 380.073 8.0618  360.667 18.355  395.273 14.376  189.101 4.8603 198.350 3.6266 0.000000       0.000000  
1 1 1 6   0  14 o 26.263  1.8025 7.1278  0.6382  6.9246  1.4626  7.2852  1.1322  25.808  2.8967 26.719  2.1458 0.000000       0.000000  
1 1 1 6   0  15 o 34.430  1.9378 12.623  0.8668  9.2286  1.9257  15.401  1.5764  29.797  3.3019 39.064  2.0293 0.000000       0.000000  
1 1 1 6   0  16 o 54.088  2.0505 29.743  1.5337  27.942  3.3377  31.274  2.8375  52.485  3.2044 55.690  2.5592 0.000000       0.000000  
1 1 1 6   0  17 o 21.178  2.3608 4.6599  0.9784  4.6599  0.9784  4.6599  0.9784  21.178  2.3608 21.178  2.3608 0.000000       0.000000  
1 1 1 6   0  18 o 10.461  2.7600 1.3016  0.4978  1.3016  0.4978  1.3016  0.4978  10.461  2.7600 10.461  2.7600 0.000000       0.000000  
1 1 1 6   0  19 o 45.715  1.8314 21.069  1.6686  21.069  1.6686  21.069  1.6686  45.715  1.8314 45.715  1.8314 0.000000       0.000000  
1 1 1 6   0  20 o 3.7772  2.3307 0.1228  0.3368  0.1228  0.3368  0.1228  0.3368  3.7772  2.3307 3.7772  2.3307 0.000000       0.000000  
1 1 1 6   0  21 o 47.468  3.5461 23.558  3.3292  23.558  3.3292  23.558  3.3292  47.468  3.5461 47.468  3.5461 0.000000       0.000000  
1 1 1 6   0  22 o 4.5706  2.8691 0.1519  0.5325  0.1519  0.5325  0.1519  0.5325  4.5706  2.8691 4.5706  2.8691 0.000000       0.000000  
1 1 1 6   0  23 o 4.8841  2.9545 0.2772  0.5190  0.2772  0.5190  0.2772  0.5190  4.8841  2.9545 4.8841  2.9545 0.000000       0.000000  
1 1 1 6   0  24 o 5.0039  2.9523 0.3490  0.4954  0.3490  0.4954  0.3490  0.4954  5.0039  2.9523 5.0039  2.9523 0.000000       0.000000  
1 1 1 6   0  25 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 6   1  0  f 180.779 2.2875 328.277 5.6300  324.571 13.332  330.986 9.7456  179.811 3.7072 181.746 2.6811 -1.935135      4.575089  
1 1 1 6   1  1  o 134.604 2.0091 181.057 3.6698  184.701 8.8503  178.475 6.2695  135.712 3.2607 133.496 2.3482 2.216049       4.018200  
1 1 1 6   1  2  o 52.925  1.8696 28.494  1.2985  26.057  3.2373  30.126  2.1681  50.988  3.1746 54.863  1.9759 -3.875248      3.739286  
1 1 1 6   1  3  o 98.887  1.8705 97.688  2.5369  99.429  5.9518  96.394  4.4216  99.637  2.9867 98.137  2.2528 1.499924       3.741054  
1 1 1 6   1  4  o 112.553 1.9059 126.145 2.9497  131.635 6.9242  122.072 5.1389  114.660 3.0195 110.445 2.3264 4.215431       3.811751  
1 1 1 6   1  5  o 177.987 2.3891 318.842 5.7676  307.552 13.668  327.085 9.9784  175.205 3.9005 180.769 2.7600 -5.563568      4.778183  
1 1 1 6   1  6  o 170.759 1.6322 291.614 3.9350  296.824 8.1865  286.792 7.5770  172.223 2.3767 169.295 2.2378 2.928314       3.264450  
1 1 1 6   1  7  o 254.102 2.2876 646.574 8.2195  648.374 16.622  644.814 16.260  254.449 3.2663 253.756 3.2039 0.6925659      4.575274  
1 1 1 6   1  8  o 90.276  2.2417 81.674  2.7974  81.226  6.3685  82.025  4.9886  90.038  3.5366 90.514  2.7557 -0.4763947     4.483441  
1 1 1 6   1  9  o 142.989 1.5515 204.090 3.1138  197.307 5.7573  212.080 6.7816  140.415 2.0501 145.562 2.3294 -5.146759      3.103081  
1 1 1 6   1  10 o 228.007 1.6509 520.554 5.3233  525.346 10.700  515.810 10.593  229.051 2.3358 226.963 2.3337 2.088013       3.301820  
1 1 1 6   1  11 o 56.656  1.5489 31.457  1.1827  28.412  1.9528  36.134  2.9988  53.269  1.8329 60.042  2.4973 -6.772827      3.097743  
1 1 1 6   1  12 o 102.978 1.7101 106.106 2.4688  108.737 5.3870  103.881 4.5574  104.137 2.5865 101.820 2.2380 2.317268       3.420297  
1 1 1 6   1  13 o 14.920  1.2374 2.2205  0.2574  2.8427  0.5601  1.6913  0.4764  16.847  1.6624 12.993  1.8334 3.854572       2.474896  
1 1 1 6   1  14 o 54.333  1.4781 29.604  1.1291  29.756  2.1287  29.433  2.4043  54.490  1.9533 54.177  2.2190 0.3134995      2.956217  
1 1 1 6   1  15 o 57.802  1.2997 33.527  1.0506  32.867  2.2833  34.089  1.9461  57.264  1.9937 58.339  1.6679 -1.075333      2.599377  
1 1 1 6   1  16 o 50.388  1.2962 25.434  0.9158  25.585  1.9847  25.304  1.7006  50.520  1.9643 50.257  1.6919 0.2621422      2.592475  
1 1 1 6   1  17 o 29.889  1.4070 9.0031  0.5900  7.6121  1.1689  10.421  1.1915  27.541  2.1221 32.238  1.8480 -4.697046      2.813939  
1 1 1 6   1  18 o 37.059  1.4367 13.989  0.7196  12.700  1.6808  14.953  1.2582  35.512  2.3665 38.605  1.6296 -3.092686      2.873302  
1 1 1 6   1  19 o 21.384  1.5605 4.6212  0.4712  4.7482  0.9235  4.4888  0.9621  21.692  2.1286 21.077  2.2823 0.6151180      3.120918  
1 1 1 6   1  20 o 52.403  2.3517 28.360  1.6336  28.620  4.1102  28.188  2.7113  52.256  3.9328 52.551  2.5797 -0.2954826     4.703318  
1 1 1 6   1  21 o 29.507  1.8326 9.1142  0.7393  10.081  1.3442  7.9325  1.6427  31.416  2.1394 27.598  2.9761 3.817877       3.665260  
1 1 1 6   1  22 o 33.163  2.5941 12.085  1.2021  13.597  2.3495  10.502  2.4614  35.566  3.3030 30.760  4.0011 4.805977       5.188276  
1 1 1 6   1  23 f 11.639  2.2469 1.5560  0.3805  1.4778  0.7901  1.6286  0.7341  11.332  3.2917 11.946  3.0592 -0.6145153     4.493758  
1 1 1 6   1  24 o 8.7359  2.3426 0.8007  0.3939  1.1241  0.8941  0.5462  0.7039  9.7185  3.5412 7.7534  3.0677 1.965145       4.685163  
1 1 1 6   1  25 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 6   2  0  o 143.230 1.8334 204.872 3.6735  213.143 8.1280  198.051 6.7030  145.839 2.7867 140.621 2.3834 5.217636       3.666855  
1 1 1 6   2  1  o 99.888  1.6302 99.888  2.3022  96.089  4.5302  103.814 4.6809  97.957  2.3124 101.820 2.2986 -3.862137      3.260454  
1 1 1 6   2  2  o 19.549  1.5152 3.8241  0.4087  3.8364  0.9385  3.8146  0.7239  19.575  2.3971 19.524  1.8538 0.5086327E-01  3.030316  
1 1 1 6   2  3  o 94.411  1.9287 89.625  2.4891  86.683  5.7911  91.842  4.3655  93.029  3.1125 95.793  2.2786 -2.763885      3.857448  
1 1 1 6   2  4  o 167.565 1.6376 280.275 3.7248  285.272 8.9716  276.728 6.3691  168.820 2.6572 166.310 1.9148 2.509125       3.275219  
1 1 1 6   2  5  o 35.409  2.4067 12.723  1.1351  11.703  2.7528  13.439  1.9315  34.175  4.0276 36.643  2.6356 -2.468910      4.813312  
1 1 1 6   2  6  o 118.861 2.1372 141.665 3.4199  140.238 8.3185  142.661 5.8074  118.327 3.5151 119.395 2.4320 -1.068192      4.274382  
1 1 1 6   2  7  o 335.590 2.2493 1129.00 10.244  1120.11 24.478  1135.39 17.618  334.379 3.6602 336.800 2.6155 -2.421204      4.498623  
1 1 1 6   2  8  o 228.401 2.9211 521.350 8.2345  528.898 23.577  517.299 12.654  229.499 5.1365 227.303 2.7836 2.196167       5.842281  
1 1 1 6   2  9  o 302.418 1.7158 914.897 7.2807  923.984 15.747  907.083 13.542  303.792 2.5918 301.045 2.2491 2.747528       3.431613  
1 1 1 6   2  10 o 74.892  1.7106 56.186  1.8004  55.890  3.8427  56.447  3.3874  74.699  2.5721 75.084  2.2558 -0.3851547     3.421129  
1 1 1 6   2  11 f 58.366  1.6167 34.078  1.3325  36.399  2.7790  31.941  2.5600  60.270  2.3054 56.461  2.2671 3.809376       3.233326  
1 1 1 6   2  12 o 50.141  1.4913 25.174  1.0567  24.654  2.0548  25.724  2.1753  49.610  2.0709 50.672  2.1465 -1.062103      2.982642  
1 1 1 6   2  13 o 62.674  1.8178 39.341  1.5307  39.891  3.7681  38.964  2.5780  63.001  2.9905 62.347  2.0675 0.6547050      3.635580  
1 1 1 6   2  14 o 84.844  1.4138 72.213  1.6942  75.542  3.3610  68.830  3.4162  86.823  1.9356 82.865  2.0613 3.958702       2.827617  
1 1 1 6   2  15 o 29.142  1.4340 8.4789  0.5645  8.3206  0.9559  8.7073  1.3788  28.822  1.6583 29.461  2.3400 -0.6387253     2.868043  
1 1 1 6   2  16 o 50.145  1.3273 24.750  0.9257  30.350  2.1551  20.535  1.6226  55.023  1.9584 45.268  1.7922 9.754253       2.654661  
1 1 1 6   2  17 o 28.963  1.2026 8.4001  0.4846  8.3344  0.8753  8.4815  1.0854  28.843  1.5174 29.083  1.8661 -0.2399101     2.405181  
1 1 1 6   2  18 o 16.029  1.6858 2.5957  0.3689  3.3219  0.8217  2.0042  0.6694  18.167  2.2615 13.891  2.5007 4.276145       3.371617  
1 1 1 6   2  19 o 26.434  1.5705 7.0600  0.5854  7.0002  1.2206  7.1152  1.1250  26.315  2.3192 26.554  2.1184 -0.2390194     3.141068  
1 1 1 6   2  20 o 61.883  3.4061 41.072  2.9604  41.392  6.3472  40.793  5.5481  61.823  5.1334 61.943  4.4784 -0.1202393     6.812295  
1 1 1 6   2  21 o 8.7603  1.6979 0.8135  0.2214  0.5999  0.4656  1.0072  0.4222  7.7829  2.5724 9.7378  2.2169 -1.954927      3.395843  
1 1 1 6   2  22 o 12.899  1.8364 1.9459  0.3237  2.8031  0.5749  0.8407  0.7411  16.571  1.7345 9.2277  3.2375 7.343278       3.672874  
1 1 1 6   2  23 o 7.4910  1.8835 0.5404  0.2437  0.6251  0.5917  0.4811  0.4143  8.0030  2.8842 6.9790  2.4231 1.023952       3.766970  
1 1 1 6   2  24 o 25.347  3.2020 8.8663  1.1172  7.5973  2.1669  10.217  2.3064  22.847  4.8848 27.848  4.1412 -5.001163      6.403955  
1 1 1 6   2  25 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 6   3  0  o 166.600 1.5117 276.897 3.5026  268.718 6.2794  287.213 7.9207  163.848 1.9162 169.352 2.3385 -5.504913      3.023340  
1 1 1 6   3  1  o 65.977  0.8399 43.550  0.7829  43.299  1.6032  43.791  1.5301  65.790  1.2184 66.164  1.1563 -0.3740540     1.679764  
1 1 1 6   3  2  o 46.967  1.9100 22.105  1.2675  22.858  2.5115  21.338  2.5589  47.777  2.6284 46.157  2.7720 1.619270       3.819970  
1 1 1 6   3  3  f 13.313  1.1991 1.7930  0.2214  2.2351  0.4499  1.3644  0.4361  14.948  1.5048 11.677  1.8674 3.270207       2.398211  
1 1 1 6   3  4  o 171.819 1.7226 295.628 4.1369  297.503 7.6184  293.400 9.0526  172.428 2.2092 171.211 2.6437 1.216766       3.445227  
1 1 1 6   3  5  o 151.377 1.6161 229.289 3.4594  228.074 6.8476  230.530 6.9914  150.973 2.2678 151.782 2.3031 -0.8092194     3.232234  
1 1 1 6   3  6  o 306.361 2.6410 936.616 10.871  960.267 26.864  920.540 18.260  309.498 4.3398 303.223 3.0109 6.275269       5.282052  
1 1 1 6   3  7  o 196.952 2.2971 389.133 6.3804  368.800 13.042  408.608 12.491  191.893 3.3983 202.010 3.0918 -10.11800      4.594239  
1 1 1 6   3  8  o 186.225 4.6640 0.0000  0.0000  ?       ?       348.015 17.371  ?       ?      186.225 4.6640 ?              ?         
1 1 1 6   3  9  o 202.148 2.0616 408.304 5.8586  424.594 12.652  394.254 10.911  205.877 3.0726 198.420 2.7496 7.457397       4.123237  
1 1 1 6   3  10 o 175.167 2.8239 311.084 6.5280  293.655 16.273  322.761 10.901  170.883 4.7614 179.450 3.0374 -8.566605      5.647720  
1 1 1 6   3  11 f 115.438 1.4613 133.563 2.3832  137.217 4.6982  129.801 4.8366  117.047 2.0069 113.830 2.1245 3.217705       2.922564  
1 1 1 6   3  12 o 162.608 2.0183 265.216 4.6380  261.962 9.0432  268.642 9.5210  161.595 2.7981 163.622 2.9095 -2.026398      4.036627  
1 1 1 6   3  13 o 26.284  1.2794 6.9307  0.4746  6.5364  0.9594  7.3168  0.9394  25.541  1.8781 27.027  1.7379 -1.485558      2.558853  
1 1 1 6   3  14 o 48.206  1.2966 23.188  0.8753  22.149  1.5994  24.443  1.9336  47.025  1.7006 49.387  1.9576 -2.362068      2.593132  
1 1 1 6   3  15 o 88.483  2.0721 78.683  2.5921  75.618  5.1167  81.830  5.2534  86.734  2.9497 90.233  2.9110 -3.498474      4.144228  
1 1 1 6   3  16 o 58.765  2.0149 34.720  1.6743  33.852  3.3363  35.595  3.3608  58.025  2.8749 59.506  2.8239 -1.481205      4.029835  
1 1 1 6   3  17 o 32.398  1.2498 10.537  0.5714  11.061  1.1251  9.9961  1.1610  33.221  1.6933 31.575  1.8385 1.645969       2.499524  
1 1 1 6   3  18 o 62.290  1.6912 39.260  1.4765  36.563  3.1116  41.695  2.8099  60.207  2.5841 64.372  2.1826 -4.165478      3.382480  
1 1 1 6   3  19 o 8.4920  1.4201 0.7404  0.1601  0.6837  0.2628  0.8288  0.4096  8.0955  1.6794 8.8884  2.2904 -0.7929134     2.840125  
1 1 1 6   3  20 o 14.624  2.0556 2.2602  0.4044  2.3499  0.9154  2.1892  0.7244  14.820  3.1801 14.428  2.6057 0.3919792      4.111284  
1 1 1 6   3  21 o 23.873  1.6819 5.9504  0.5502  4.9611  1.1923  6.7983  1.0217  21.904  2.7216 25.842  1.9768 -3.938772      3.363755  
1 1 1 6   3  22 f 40.066  2.3569 17.290  1.3340  18.535  2.7434  16.112  2.5968  41.491  3.3059 38.640  3.3602 2.851425       4.713820  
1 1 1 6   3  23 o 14.530  2.3741 2.4348  0.4649  2.5158  1.1214  2.3773  0.7942  14.465  3.8193 14.596  2.8211 -0.1310720     4.748260  
1 1 1 6   3  24 o 6.1727  1.6570 0.3340  0.2005  0.4296  0.4108  0.2428  0.3917  6.5916  2.4004 5.7538  2.2847 0.8378091      3.313916  
1 1 1 6   3  25 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 6   4  0  o 78.780  1.2900 61.975  1.4302  64.493  3.0687  59.776  2.6787  80.273  1.9114 77.288  1.7329 2.985039       2.580033  
1 1 1 6   4  1  o 161.781 1.5773 263.554 3.5045  273.540 6.2341  250.733 8.0038  165.327 1.8854 158.235 2.5291 7.091293       3.154521  
1 1 1 6   4  2  o 130.875 1.7669 171.493 3.2698  174.592 6.5330  168.388 6.5463  132.060 2.4735 129.690 2.5238 2.370514       3.533833  
1 1 1 6   4  3  o 156.476 1.5524 245.451 3.4252  256.872 6.6841  233.447 7.0251  160.221 2.0859 152.731 2.2998 7.490417       3.104844  
1 1 1 6   4  4  o 276.678 1.9494 766.228 7.6272  771.464 15.351  761.058 15.159  277.616 2.7649 275.739 2.7487 1.877167       3.898703  
1 1 1 6   4  5  o 71.910  1.3300 51.727  1.3524  50.851  2.6742  52.624  2.7362  71.294  1.8755 72.526  1.8863 -1.232056      2.660025  
1 1 1 6   4  6  o 95.476  1.5720 91.442  2.1151  97.777  4.1586  84.884  4.3044  98.853  2.1034 92.099  2.3368 6.753677       3.144100  
1 1 1 6   4  7  o 203.318 2.1268 413.904 6.1149  417.992 12.206  409.801 12.254  204.325 2.9868 202.310 3.0285 2.015274       4.253590  
1 1 1 6   4  8  o 153.508 1.8842 235.917 4.0904  236.777 8.2186  235.064 8.1434  153.786 2.6721 153.230 2.6572 0.5564423      3.768421  
1 1 1 6   4  9  o 191.831 1.7863 368.082 4.8341  377.637 10.155  359.400 9.2262  194.196 2.6145 189.466 2.4348 4.729797       3.572670  
1 1 1 6   4  10 o 109.092 1.7172 119.320 2.6422  115.867 5.4566  122.562 5.1226  107.553 2.5367 110.632 2.3151 -3.078995      3.434357  
1 1 1 6   4  11 o 18.324  1.2886 3.3571  0.3332  3.0418  0.6405  3.6990  0.6947  17.429  1.8375 19.220  1.8071 -1.791088      2.577259  
1 1 1 6   4  12 o 133.764 1.8022 179.800 3.3624  175.317 7.3730  183.559 6.1812  132.192 2.7887 135.336 2.2837 -3.143936      3.604468  
1 1 1 6   4  13 o 29.842  1.2068 8.8964  0.5074  10.136  1.0718  7.7819  0.9637  31.812  1.6845 27.873  1.7287 3.938974       2.413690  
1 1 1 6   4  14 o 11.514  1.2300 1.3310  0.1995  1.3994  0.3875  1.2583  0.4112  11.821  1.6391 11.207  1.8345 0.6140423      2.460043  
1 1 1 6   4  15 o 78.381  1.8160 61.421  1.9923  58.633  3.6319  64.809  4.4134  76.442  2.3756 80.321  2.7474 -3.879028      3.632004  
1 1 1 6   4  16 o 62.896  1.7361 39.686  1.5268  39.324  2.8013  40.120  3.3556  62.603  2.2374 63.189  2.6552 -0.5862198     3.472201  
1 1 1 6   4  17 o 124.357 2.6340 156.346 4.6311  158.449 9.1886  154.210 9.3371  125.220 3.6690 123.494 3.7804 1.726036       5.268090  
1 1 1 6   4  18 o 42.139  1.5617 17.861  0.9290  18.171  1.9344  17.576  1.7874  42.481  2.2768 41.796  2.1382 0.6846657      3.123379  
1 1 1 6   4  19 o 47.874  1.9558 22.207  1.2685  16.206  2.0741  31.656  3.2656  39.978  2.5941 55.769  2.9278 -15.79114      3.911697  
1 1 1 6   4  20 o 10.073  1.4940 0.9868  0.1875  1.4375  0.5478  0.7522  0.2851  11.667  2.4281 8.4782  1.7414 3.189216       2.987963  
1 1 1 6   4  21 o 28.654  2.0183 8.9469  0.7347  6.6188  1.7704  10.598  1.2559  25.028  3.5368 32.280  1.9454 -7.251789      4.036546  
1 1 1 6   4  22 o 26.031  1.7075 7.0463  0.6269  7.3861  1.3253  6.7412  1.1896  26.592  2.4918 25.471  2.3352 1.121292       3.415032  
1 1 1 6   4  23 o 36.361  3.3105 16.453  1.6779  13.409  3.2764  19.648  3.4393  32.280  5.0750 40.441  4.2522 -8.161457      6.620955  
1 1 1 6   4  24 o 9.6125  2.2355 1.1100  0.3484  1.1533  0.5896  1.0473  0.8516  9.8242  2.8402 9.4007  3.4529 0.4234810      4.470936  
1 1 1 6   4  25 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 6   5  0  o 112.084 1.6228 125.804 2.5683  127.005 4.9909  124.531 5.2909  112.639 2.2154 111.528 2.3720 1.110527       3.245686  
1 1 1 6   5  1  o 115.287 1.6271 133.050 2.6526  135.478 5.3138  130.630 5.2968  116.338 2.2838 114.236 2.3184 2.101944       3.254289  
1 1 1 6   5  2  o 234.054 1.6907 547.678 5.5894  572.090 11.618  525.043 10.772  239.071 2.4297 229.037 2.3515 10.03421       3.381332  
1 1 1 6   5  3  o 242.635 1.7356 589.202 5.9553  590.698 11.942  587.713 11.879  242.942 2.4578 242.328 2.4510 0.6141357      3.471101  
1 1 1 6   5  4  o 212.667 1.6492 452.592 4.9600  447.625 9.9143  457.564 9.9257  211.499 2.3438 213.835 2.3209 -2.336578      3.298482  
1 1 1 6   5  5  o 82.180  1.4069 67.530  1.6337  69.166  3.3693  65.990  3.1714  83.145  2.0262 81.214  1.9525 1.930336       2.813818  
1 1 1 6   5  6  o 169.499 2.0509 287.282 4.9060  296.841 10.281  278.557 9.3834  172.187 2.9856 166.811 2.8126 5.375824       4.101737  
1 1 1 6   5  7  o 154.296 1.9528 238.451 4.2403  240.600 8.0457  236.056 8.9651  155.041 2.5947 153.551 2.9192 1.490143       3.905695  
1 1 1 6   5  8  o 192.236 1.7233 368.664 4.6098  358.261 8.2796  381.730 10.400  189.205 2.1880 195.268 2.6631 -6.062775      3.446623  
1 1 1 6   5  9  o 181.287 1.9959 330.239 4.9863  337.109 8.8811  321.442 11.370  183.486 2.4201 179.088 3.1745 4.398254       3.991767  
1 1 1 6   5  10 o 14.492  1.5757 2.1067  0.3214  2.0342  0.6718  2.1732  0.6164  14.252  2.3569 14.733  2.0918 -0.4810314     3.151308  
1 1 1 6   5  11 o 45.542  1.5706 20.764  0.9600  20.888  2.3633  20.679  1.6167  45.640  2.5891 45.445  1.7788 0.1948738      3.141280  
1 1 1 6   5  12 o 64.241  1.9253 41.247  1.7288  43.184  3.8449  39.664  3.1412  65.590  2.9311 62.893  2.4973 2.696987       3.850648  
1 1 1 6   5  13 o 158.083 2.0186 251.789 4.4686  240.926 9.5668  261.310 8.3855  154.813 3.0898 161.352 2.5985 -6.539200      4.037202  
1 1 1 6   5  14 o 67.707  2.0897 45.977  1.9395  46.658  4.5503  45.470  3.3803  68.098  3.3410 67.315  2.5108 0.7831116      4.179320  
1 1 1 6   5  15 o 104.530 2.5189 110.150 3.7219  106.319 7.4427  113.983 7.4448  102.697 3.6236 106.363 3.4997 -3.665733      5.037750  
1 1 1 6   5  16 o 12.147  1.2928 1.4662  0.2182  1.3656  0.3863  1.5967  0.5015  11.675  1.6544 12.618  1.9871 -0.9437551     2.585635  
1 1 1 6   5  17 o 24.738  1.2815 6.2612  0.4343  7.2888  0.8125  5.0807  0.9333  26.974  1.5060 22.502  2.0738 4.471270       2.562938  
1 1 1 6   5  18 o 13.137  1.5535 1.7692  0.2810  1.6116  0.5694  1.9227  0.5546  12.445  2.3730 13.828  2.0055 -1.383279      3.106916  
1 1 1 6   5  19 o 30.325  2.3339 9.5415  0.9760  8.1249  2.0967  10.775  1.8259  28.094  3.7315 32.556  2.8042 -4.462084      4.667720  
1 1 1 6   5  20 o 28.833  1.4977 8.3496  0.5611  8.8211  1.4919  8.0655  0.8993  29.385  2.5385 28.281  1.5900 1.104860       2.995351  
1 1 1 6   5  21 o 45.190  1.7766 20.992  1.1249  21.150  2.4443  20.858  2.0838  45.250  2.7009 45.131  2.3086 0.1185989      3.553112  
1 1 1 6   5  22 o 15.443  2.0649 2.5805  0.4373  2.5015  0.9427  2.6489  0.8156  14.994  3.2359 15.893  2.5661 -0.8987513     4.129838  
1 1 1 6   5  23 o 17.349  2.6637 3.5793  0.6349  3.5643  1.2850  3.5941  1.2552  17.274  3.8212 17.423  3.7122 -0.1495667     5.327456  
1 1 1 6   5  24 o 11.798  2.3500 1.7626  0.4083  1.7965  0.7639  1.7236  0.8773  12.047  3.1394 11.549  3.4979 0.4981451      4.700065  
1 1 1 6   5  25 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 6   6  0  o 278.385 1.9474 775.339 7.6592  803.365 15.853  749.141 14.819  283.242 2.7984 273.528 2.7089 9.714111       3.894736  
1 1 1 6   6  1  o 86.855  1.4642 75.433  1.7899  76.494  3.8108  74.493  3.3752  87.427  2.1794 86.282  1.9559 1.145096       2.928398  
1 1 1 6   6  2  o 78.015  1.3627 60.906  1.5028  61.452  2.9638  60.344  3.0486  78.371  1.8909 77.660  1.9628 0.7113647      2.725429  
1 1 1 6   6  3  o 157.457 1.7467 248.113 3.8890  246.957 7.6915  249.295 7.8666  157.088 2.4482 157.827 2.4922 -0.7395935     3.493480  
1 1 1 6   6  4  o 175.603 1.9059 308.555 4.7319  316.044 9.6364  301.331 9.2972  177.695 2.7115 173.511 2.6791 4.183517       3.811817  
1 1 1 6   6  5  o 185.116 1.8012 343.573 4.6911  354.212 8.9664  331.898 9.8386  188.136 2.3830 182.095 2.7015 6.041290       3.602305  
1 1 1 6   6  6  o 196.160 1.8852 385.183 5.2287  387.579 10.367  382.746 10.549  196.778 2.6343 195.542 2.6974 1.235199       3.770346  
1 1 1 6   6  7  f 171.532 2.1520 294.609 5.2199  291.521 10.343  297.755 10.538  170.626 3.0310 172.439 3.0556 -1.812943      4.303903  
1 1 1 6   6  8  o 289.082 2.2135 838.659 8.9562  857.934 16.675  816.295 19.348  292.716 2.8484 285.448 3.3890 7.267944       4.427003  
1 1 1 6   6  9  o 49.515  1.7635 24.380  1.2135  22.994  2.1549  26.167  2.7778  47.923  2.2483 51.108  2.7175 -3.185799      3.527008  
1 1 1 6   6  10 o 125.006 1.8541 156.933 3.1797  159.108 5.5954  154.071 7.3649  126.047 2.2196 123.965 2.9706 2.081779       3.708201  
1 1 1 6   6  11 o 58.740  1.6311 34.396  1.3101  35.816  3.1202  33.368  2.2584  59.761  2.6106 57.718  1.9564 2.042866       3.262288  
1 1 1 6   6  12 o 107.795 1.9008 116.563 2.8858  117.344 6.1033  115.863 5.4742  108.118 2.8225 107.472 2.5468 0.6461487      3.801670  
1 1 1 6   6  13 o 91.864  2.1957 84.514  1.8702  85.457  7.6912  84.211  2.4711  92.006  4.1797 91.721  1.3471 0.2848358      4.391434  
1 1 1 6   6  14 o 110.117 2.9027 122.221 4.2264  123.021 10.719  121.701 6.9778  110.213 4.8627 110.020 3.1712 0.1934967      5.805339  
1 1 1 6   6  15 o 117.257 2.7663 138.827 4.5857  135.903 9.2239  141.717 9.1193  116.011 3.9754 118.503 3.8477 -2.491684      5.532537  
1 1 1 6   6  16 o 59.233  2.0163 34.648  1.6432  30.674  2.8107  40.240  3.9562  55.255  2.5434 63.210  3.1294 -7.955620      4.032564  
1 1 1 6   6  17 o 41.963  1.4171 17.637  0.8386  16.999  1.5907  18.348  1.7734  41.167  1.9320 42.760  2.0737 -1.592457      2.834254  
1 1 1 6   6  18 o 8.5949  1.8626 0.7152  0.2354  0.9703  0.6110  0.5554  0.3829  9.7403  2.9131 7.4495  2.3219 2.290759       3.725262  
1 1 1 6   6  19 o 16.429  2.1094 2.9249  0.4527  2.1127  1.0271  3.5649  0.8094  14.072  3.6275 18.787  2.1540 -4.715294      4.218862  
1 1 1 6   6  20 o 39.920  1.9330 16.492  1.0480  15.346  2.4349  17.358  1.8401  38.525  3.1602 41.316  2.2268 -2.791492      3.865906  
1 1 1 6   6  21 o 52.127  2.5349 28.601  1.7916  30.141  4.3470  27.521  3.0477  52.843  4.1131 51.411  2.9640 1.432083       5.069823  
1 1 1 6   6  22 o 24.282  1.8102 6.1943  0.6028  6.1904  1.3990  6.1973  1.0591  24.109  2.9014 24.455  2.1654 -0.3467464     3.620330  
1 1 1 6   6  23 o 32.303  3.3128 13.015  1.5036  11.327  2.9476  14.772  3.0691  29.797  4.9461 34.810  4.4083 -5.012728      6.625544  
1 1 1 6   6  24 o 14.600  2.0358 2.3578  0.3700  1.7457  0.5640  3.5256  1.0759  12.373  2.3638 16.827  3.3151 -4.454300      4.071521  
1 1 1 6   6  25 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 6   7  0  o 26.270  1.7464 6.9070  0.6487  6.8892  1.2819  6.9251  1.3133  26.236  2.4430 26.303  2.4964 -0.6777000E-01 3.492871  
1 1 1 6   7  1  o 203.458 1.7365 414.500 4.9897  421.236 9.7467  407.434 10.224  205.158 2.3754 201.758 2.5336 3.400131       3.473029  
1 1 1 6   7  2  o 103.710 1.6874 107.331 2.4683  99.594  4.6721  115.997 5.2327  99.760  2.3417 107.660 2.4302 -7.899490      3.374792  
1 1 1 6   7  3  o 130.887 1.6358 171.417 3.0277  173.925 6.1096  168.952 6.0021  131.836 2.3171 129.938 2.3096 1.898102       3.271580  
1 1 1 6   7  4  o 153.302 1.7088 234.454 3.6735  244.812 8.0475  225.756 6.7586  156.400 2.5727 150.204 2.2498 6.195923       3.417692  
1 1 1 6   7  5  o 169.699 1.7127 286.474 4.0253  302.769 9.2820  273.996 7.1078  173.920 2.6685 165.478 2.1477 8.442825       3.425357  
1 1 1 6   7  6  o 211.107 2.1632 446.160 6.4570  451.687 13.112  440.798 12.722  212.393 3.0868 209.822 3.0315 2.570938       4.326496  
1 1 1 6   7  7  o 270.931 2.0826 735.529 7.8661  740.182 14.365  729.898 17.387  271.914 2.6415 269.947 3.2204 1.967224       4.165161  
1 1 1 6   7  8  o 111.987 2.1235 126.073 3.3437  135.718 6.5032  115.865 6.8824  116.424 2.7929 107.550 3.1996 8.873459       4.247097  
1 1 1 6   7  9  o 68.539  1.8197 46.573  1.6585  49.432  4.2340  44.731  2.7266  70.230  3.0144 66.847  2.0394 3.382545       3.639454  
1 1 1 6   7  10 o 38.613  1.1057 14.912  0.6034  15.404  1.2419  14.447  1.1735  39.232  1.5828 37.994  1.5443 1.238064       2.211344  
1 1 1 6   7  11 o 29.254  1.0592 8.4139  0.4240  9.6115  1.0334  7.5805  0.7191  30.985  1.6676 27.523  1.3065 3.461704       2.118415  
1 1 1 6   7  12 o 58.054  1.4032 33.533  1.1050  35.219  2.6916  32.358  1.8746  59.266  2.2708 56.843  1.6490 2.422459       2.806324  
1 1 1 6   7  13 o 87.209  1.3247 76.356  1.5288  75.457  3.8519  76.947  2.5348  86.749  2.2201 87.669  1.4457 -0.9204559     2.649349  
1 1 1 6   7  14 o 84.602  2.0486 71.812  2.4243  72.857  5.3247  70.938  4.4507  85.136  3.1272 84.069  2.6470 1.066925       4.097104  
1 1 1 6   7  15 f 64.976  2.5398 42.480  2.3297  38.986  4.4746  46.275  4.8600  62.193  3.5974 67.759  3.5862 -5.566647      5.079586  
1 1 1 6   7  16 o 23.563  1.5655 5.5800  0.5198  4.9395  1.0216  6.2436  1.0583  22.181  2.3029 24.945  2.1212 -2.764259      3.130950  
1 1 1 6   7  17 o 77.066  1.9073 60.000  2.0658  55.535  4.2771  64.171  3.9959  74.248  2.8803 79.885  2.5010 -5.636620      3.814570  
1 1 1 6   7  18 o 57.956  2.2803 34.552  1.7870  31.180  4.1534  37.098  3.1364  55.291  3.7559 60.622  2.5868 -5.330860      4.560552  
1 1 1 6   7  19 o 46.318  2.1088 21.871  1.3601  21.980  3.0284  21.782  2.4689  46.332  3.2682 46.304  2.6659 0.2759171E-01  4.217620  
1 1 1 6   7  20 o 18.604  1.5222 3.5222  0.3967  3.4379  0.8538  3.5954  0.7409  18.371  2.3237 18.836  1.9667 -0.4652290     3.044315  
1 1 1 6   7  21 o 14.699  1.6690 2.2641  0.3147  2.2120  0.7885  2.2986  0.5238  14.353  2.8482 15.045  1.7408 -0.6922703     3.338037  
1 1 1 6   7  22 o 29.518  2.0213 9.4089  0.8141  8.3237  1.8211  10.286  1.4724  27.658  3.2921 31.378  2.3463 -3.719820      4.042683  
1 1 1 6   7  23 o 7.3190  1.7072 0.5356  0.1934  0.4114  0.3123  0.7376  0.5080  6.3584  2.1068 8.2797  2.6870 -1.921224      3.414444  
1 1 1 6   7  24 o 8.5912  2.0511 0.8655  0.2983  1.0413  0.6081  0.6963  0.5857  9.2621  2.9332 7.9204  2.8679 1.341716       4.102262  
1 1 1 6   7  25 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 6   8  0  o 179.269 1.8831 321.666 4.7738  324.804 9.6130  318.569 9.4832  180.137 2.6682 178.400 2.6578 1.736618       3.766109  
1 1 1 6   8  1  o 150.484 1.6455 226.675 3.4950  224.930 7.2354  228.305 6.7607  149.919 2.4131 151.048 2.2379 -1.128860      3.291090  
1 1 1 6   8  2  o 126.407 1.7078 159.911 3.0523  160.525 6.0445  159.286 6.1660  126.653 2.3863 126.161 2.4437 0.4920807      3.415538  
1 1 1 6   8  3  o 87.185  1.4010 75.890  1.7235  80.299  3.6343  71.914  3.2780  89.587  2.0284 84.782  1.9332 4.804474       2.802048  
1 1 1 6   8  4  o 135.023 1.6708 182.423 3.1891  181.264 6.2608  183.627 6.5000  134.587 2.3259 135.459 2.3993 -0.8715515     3.341600  
1 1 1 6   8  5  o 157.184 1.8141 247.324 4.0314  250.549 7.9986  244.048 8.1282  158.219 2.5277 156.149 2.6027 2.070114       3.628135  
1 1 1 6   8  6  o 96.006  1.7490 92.252  2.3457  92.290  4.3035  92.207  5.1561  96.035  2.2406 95.977  2.6861 0.5769348E-01  3.497900  
1 1 1 6   8  7  o 238.773 1.9692 569.834 6.5327  561.676 11.732  580.085 14.741  236.879 2.4763 240.666 3.0625 -3.787109      3.938462  
1 1 1 6   8  8  f 142.352 1.8919 203.173 3.7539  205.597 6.8652  200.247 8.2831  143.309 2.3952 141.394 2.9291 1.914902       3.783740  
1 1 1 6   8  9  o 183.394 1.8305 337.525 4.6233  341.763 8.1985  332.044 10.602  184.757 2.2187 182.031 2.9121 2.725372       3.661052  
1 1 1 6   8  10 o 115.172 1.6708 133.418 2.4890  135.000 4.0227  130.851 6.5281  116.125 1.7320 114.219 2.8577 1.906586       3.341629  
1 1 1 6   8  11 o 76.051  1.5630 57.954  1.6686  57.915  3.5882  57.989  3.1190  76.016  2.3602 76.086  2.0497 -0.6955719E-01 3.125952  
1 1 1 6   8  12 o 150.217 2.0385 226.583 4.3085  224.800 8.1218  228.597 9.1766  149.628 2.7140 150.807 3.0425 -1.179276      4.077091  
1 1 1 6   8  13 o 89.930  1.5067 81.062  1.9158  79.079  3.7750  83.104  3.8900  88.815  2.1252 91.046  2.1363 -2.230919      3.013348  
1 1 1 6   8  14 o 97.412  2.1350 95.465  2.9182  96.960  5.4731  93.758  6.2512  98.265  2.7849 96.559  3.2370 1.706085       4.270070  
1 1 1 6   8  15 o 104.599 2.2596 108.698 3.1630  117.393 8.0051  103.019 5.2293  107.902 3.7094 101.296 2.5812 6.606575       4.519117  
1 1 1 6   8  16 o 51.694  1.8037 26.715  1.3102  24.698  2.4154  29.106  2.8636  49.584  2.4357 53.804  2.6611 -4.220074      3.607497  
1 1 1 6   8  17 o 15.267  1.3440 2.3501  0.2870  2.1968  0.6116  2.4857  0.5409  14.790  2.0675 15.743  1.7178 -0.9528408     2.688003  
1 1 1 6   8  18 o 27.834  1.7504 7.9379  0.6586  7.0829  1.5266  8.5865  1.1581  26.450  2.8859 29.218  1.9819 -2.767153      3.500891  
1 1 1 6   8  19 o 64.682  3.0182 43.637  2.7401  43.746  5.8914  43.542  5.1225  64.567  4.5622 64.798  3.9527 -0.2307434     6.036369  
1 1 1 6   8  20 o 15.653  1.4338 2.5020  0.3133  1.9951  0.6144  3.0293  0.6391  14.006  2.1935 17.301  1.8470 -3.294672      2.867562  
1 1 1 6   8  21 f 19.444  1.5145 3.6936  0.3853  4.7774  1.0677  3.0817  0.6028  21.481  2.4853 17.406  1.7315 4.075058       3.028966  
1 1 1 6   8  22 o 15.391  1.7373 2.3589  0.3143  3.1129  0.9887  2.0075  0.4608  16.774  3.0606 14.007  1.6449 2.766936       3.474617  
1 1 1 6   8  23 o 25.681  2.4241 7.9254  0.7311  6.1778  1.8709  9.0463  1.2001  22.071  4.3942 29.291  2.0485 -7.219574      4.848274  
1 1 1 6   8  24 o 12.233  2.0463 1.8588  0.3559  1.3537  0.7260  2.3444  0.6980  10.303  3.1947 14.162  2.5581 -3.858968      4.092667  
1 1 1 6   8  25 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 6   9  0  o 285.232 1.9838 813.322 7.9905  849.795 16.664  779.720 15.352  291.362 2.8596 279.101 2.7503 12.26056       3.967541  
1 1 1 6   9  1  o 44.842  1.4275 20.119  0.9047  20.060  1.8454  20.176  1.7747  44.777  2.0607 44.907  1.9759 -0.1300278     2.854949  
1 1 1 6   9  2  o 122.400 1.7052 149.980 2.9502  154.412 5.8733  145.507 5.9278  124.219 2.3641 120.581 2.4580 3.638412       3.410393  
1 1 1 6   9  3  o 97.024  1.6189 94.237  2.2186  95.660  4.3396  92.749  4.5395  97.776  2.2192 96.272  2.3576 1.503258       3.237766  
1 1 1 6   9  4  o 66.740  1.0903 44.370  1.0240  47.910  2.2140  41.324  1.9050  69.205  1.5996 64.274  1.4819 4.931099       2.180548  
1 1 1 6   9  5  o 93.075  1.5664 86.882  2.0034  88.121  3.5378  85.265  4.6194  93.850  1.8848 92.300  2.5024 1.550285       3.132809  
1 1 1 6   9  6  o 96.939  1.5764 94.036  2.1609  93.472  4.2792  94.610  4.3651  96.646  2.2138 97.231  2.2447 -0.5852661     3.152752  
1 1 1 6   9  7  o 124.156 1.7175 155.210 2.8939  160.006 5.0201  148.681 6.8327  126.454 1.9849 121.859 2.8035 4.595161       3.435071  
1 1 1 6   9  8  o 208.326 1.8238 434.514 5.3333  432.664 9.9507  436.651 11.493  207.870 2.3935 208.782 2.7525 -0.9118958     3.647579  
1 1 1 6   9  9  o 40.235  1.3723 16.231  0.7791  17.336  1.5483  15.112  1.5681  41.618  1.8602 38.853  2.0180 2.764568       2.744593  
1 1 1 6   9  10 o 83.967  1.6118 70.588  1.9113  72.811  3.9745  68.529  3.6821  85.236  2.3315 82.699  2.2262 2.536316       3.223601  
1 1 1 6   9  11 o 117.682 1.4878 138.810 2.4741  142.601 4.8922  134.931 5.0054  119.313 2.0502 116.050 2.1566 3.263779       2.975554  
1 1 1 6   9  12 o 83.122  1.2622 68.311  1.2978  66.202  1.9837  72.302  3.7539  81.330  1.2195 84.915  2.2104 -3.584023      2.524477  
1 1 1 6   9  13 o 63.216  1.6644 39.983  1.4776  41.614  3.2099  38.591  2.7380  64.397  2.4923 62.036  2.2068 2.360329       3.328864  
1 1 1 6   9  14 o 103.739 2.1691 108.369 3.1506  110.547 5.8688  105.843 6.8025  104.912 2.7970 102.565 3.3162 2.346855       4.338237  
1 1 1 6   9  15 f 53.993  1.9900 29.155  1.5111  31.634  3.2823  27.040  2.8002  56.099  2.9255 51.886  2.6985 4.212852       3.979962  
1 1 1 6   9  16 o 38.125  1.3380 14.605  0.7155  14.165  1.5280  14.993  1.3457  37.574  2.0333 38.675  1.7398 -1.100590      2.676027  
1 1 1 6   9  17 o 8.8667  2.1333 0.7130  0.3071  0.5777  0.5108  0.9170  0.7700  7.8978  2.6944 9.8356  3.3082 -1.937810      4.266645  
1 1 1 6   9  18 o 21.177  2.3104 4.9458  0.5888  3.5295  1.4780  5.8835  0.9786  18.181  4.1538 24.174  2.0241 -5.992853      4.620738  
1 1 1 6   9  19 o 14.144  1.4956 2.0559  0.2897  1.6840  0.5611  2.4530  0.5990  12.701  2.2927 15.588  1.9213 -2.887424      2.991287  
1 1 1 6   9  20 o 50.267  2.2879 26.280  1.6244  25.819  3.3197  26.721  3.1810  49.776  3.3346 50.758  3.1335 -0.9817619     4.575840  
1 1 1 6   9  21 o 7.5222  1.5292 0.5755  0.1648  0.7591  0.4141  0.4541  0.2737  8.4404  2.3613 6.6039  1.9437 1.836435       3.058406  
1 1 1 6   9  22 o 30.988  2.4529 10.726  1.0346  9.8595  2.3523  11.406  1.8470  29.356  4.0066 32.620  2.8311 -3.264484      4.905871  
1 1 1 6   9  23 o 20.957  1.7587 4.7592  0.5187  4.1443  0.9699  5.4661  1.1151  19.510  2.4856 22.404  2.4887 -2.893850      3.517417  
1 1 1 6   9  24 o 10.633  2.2292 1.4115  0.3436  1.1865  0.5658  1.7594  0.8749  9.8460  2.7618 11.420  3.4999 -1.574084      4.458366  
1 1 1 6   9  25 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 6   10 0  o 36.198  1.8681 13.145  0.9496  12.641  2.0100  13.597  1.7998  35.537  2.8281 36.860  2.4414 -1.322765      3.736110  
1 1 1 6   10 1  o 223.548 1.6592 500.052 5.2451  505.635 10.580  494.563 10.402  224.785 2.3533 222.312 2.3395 2.473709       3.318337  
1 1 1 6   10 2  o 127.454 1.6320 162.583 2.9398  163.995 5.7797  161.121 5.9829  128.019 2.2574 126.888 2.3575 1.130600       3.264000  
1 1 1 6   10 3  o 84.221  1.5018 70.782  1.7635  72.933  3.9438  69.043  3.1898  85.370  2.3098 83.072  1.9199 2.298386       3.003546  
1 1 1 6   10 4  o 198.791 1.9427 395.215 5.4354  402.024 11.586  389.197 10.239  200.392 2.8907 197.191 2.5963 3.201157       3.885463  
1 1 1 6   10 5  o 137.459 1.9357 188.579 3.7472  199.964 8.0337  178.626 7.0231  141.330 2.8422 133.588 2.6286 7.742752       3.871382  
1 1 1 6   10 6  o 176.593 2.0636 312.668 5.0842  316.433 9.3248  308.153 11.180  177.787 2.6225 175.399 3.1870 2.388046       4.127269  
1 1 1 6   10 7  f 294.825 2.0385 876.265 7.8787  896.998 12.981  844.251 20.044  299.381 2.1680 290.269 3.4527 9.111908       4.076947  
1 1 1 6   10 8  o 43.981  1.6308 19.339  0.9804  19.171  1.7001  19.567  2.3162  43.765  1.9423 44.198  2.6203 -0.4329109     3.261651  
1 1 1 6   10 9  o 67.344  1.7903 45.350  1.6991  47.302  3.6122  43.617  3.2081  68.704  2.6288 65.984  2.4309 2.719742       3.580508  
1 1 1 6   10 10 o 148.156 1.9948 219.773 4.1666  230.462 8.8397  210.242 7.8815  151.540 2.9166 144.773 2.7220 6.767288       3.989511  
1 1 1 6   10 11 o 108.965 2.0241 118.990 3.0485  120.690 6.9851  117.673 5.4094  109.606 3.1865 108.323 2.4969 1.282440       4.048205  
1 1 1 6   10 12 o 16.403  1.2094 2.6973  0.2802  2.5670  0.5633  2.8262  0.5576  16.008  1.7594 16.799  1.6598 -0.7901840     2.418731  
1 1 1 6   10 13 o 86.711  1.3339 75.342  1.6356  75.986  3.2556  74.691  3.2870  87.085  1.8692 86.337  1.9036 0.7484589      2.667889  
1 1 1 6   10 14 o 42.120  1.3174 17.746  0.7785  17.350  1.4417  18.212  1.6925  41.616  1.7322 42.625  1.9853 -1.008865      2.634768  
1 1 1 6   10 15 o 35.769  1.3203 12.783  0.6639  12.210  1.2333  13.451  1.4378  34.908  1.7664 36.630  1.9626 -1.721508      2.640512  
1 1 1 6   10 16 o 16.410  1.0855 2.6698  0.2495  3.1756  0.5569  2.2590  0.4522  17.803  1.5639 15.016  1.5057 2.786483       2.170942  
1 1 1 6   10 17 o 22.112  1.4259 4.9029  0.4426  5.8723  0.9401  4.0403  0.8365  24.177  1.9442 20.047  2.0862 4.129808       2.851718  
1 1 1 6   10 18 o 52.749  2.0539 28.337  1.5267  26.510  3.1175  30.090  2.9920  51.035  3.0543 54.464  2.7468 -3.428410      4.107750  
1 1 1 6   10 19 o 37.133  1.6472 13.971  0.8183  14.156  2.0292  13.846  1.3713  37.235  2.7249 37.031  1.8516 0.2037888      3.294448  
1 1 1 6   10 20 o 11.501  1.7182 1.4025  0.2679  1.4153  0.5963  1.3922  0.4863  11.504  2.6454 11.499  2.1932 0.4631996E-02  3.436339  
1 1 1 6   10 21 o 31.514  2.0042 10.503  0.8855  9.4615  1.8261  11.484  1.7192  29.861  3.0578 33.168  2.5917 -3.307728      4.008320  
1 1 1 6   10 22 o 16.298  1.6243 2.9294  0.3384  2.1490  0.7537  3.5654  0.6143  13.949  2.8001 18.646  1.6472 -4.696676      3.248669  
1 1 1 6   10 23 o 11.274  1.7436 1.4627  0.2848  0.7717  0.5850  2.1182  0.5550  8.4039  2.8832 14.144  1.9618 -5.740586      3.487292  
1 1 1 6   10 24 o 8.2107  1.9246 0.7684  0.2421  1.0735  0.6602  0.5917  0.3824  9.2228  3.0633 7.1985  2.3306 2.024307       3.849134  
1 1 1 6   11 0  o 186.118 1.8258 346.693 4.7922  346.727 10.018  346.663 9.1867  186.120 2.6914 186.116 2.4680 0.3448486E-02  3.651634  
1 1 1 6   11 1  o 143.810 1.6496 207.022 3.3534  202.151 6.7564  211.822 6.6579  142.128 2.3769 145.492 2.2881 -3.363800      3.299189  
1 1 1 6   11 2  o 199.833 1.6390 399.616 4.6318  399.125 9.2087  400.112 9.3191  199.710 2.3055 199.956 2.3303 -0.2453461     3.278066  
1 1 1 6   11 3  o 76.281  1.1902 58.177  1.2633  58.535  2.8250  57.887  2.2852  76.491  1.8466 76.072  1.5020 0.4186478      2.380351  
1 1 1 6   11 4  o 206.296 2.1427 426.066 6.2504  437.765 12.632  414.607 12.372  209.100 3.0206 203.492 3.0400 5.607391       4.285495  
1 1 1 6   11 5  f 180.648 2.6577 327.468 6.5716  329.974 11.487  324.117 15.357  181.514 3.1643 179.783 4.2709 1.730606       5.315423  
1 1 1 6   11 6  f 184.182 2.0208 340.363 5.1337  345.124 9.1393  334.260 11.713  185.686 2.4610 182.678 3.2059 3.007126       4.041562  
1 1 1 6   11 7  o 241.279 2.5986 583.049 7.7875  581.186 12.049  586.455 22.019  240.919 2.5006 241.640 4.5562 -0.7207489     5.197262  
1 1 1 6   11 8  o 51.987  1.6634 27.124  1.1942  27.557  2.1332  26.574  2.7128  52.468  2.0329 51.506  2.6335 0.9615936      3.326820  
1 1 1 6   11 9  o 28.079  1.3163 7.8628  0.5131  5.7347  0.9439  10.397  1.1240  23.930  1.9722 32.227  1.7439 -8.296202      2.632632  
1 1 1 6   11 10 o 158.709 1.9579 252.727 4.3893  254.668 8.5647  250.687 9.0035  159.348 2.6874 158.069 2.8480 1.279022       3.915750  
1 1 1 6   11 11 o 86.455  1.5526 74.932  1.8982  76.132  3.8209  73.747  3.7722  87.143  2.1923 85.767  2.1991 1.376221       3.105211  
1 1 1 6   11 12 f 124.186 1.8691 154.742 3.2700  153.488 6.2085  156.137 6.9089  123.678 2.5099 124.694 2.7704 -1.015884      3.738264  
1 1 1 6   11 13 o 125.903 2.0284 159.221 3.5907  159.161 7.6551  159.275 6.7630  125.846 3.0415 125.960 2.6846 -0.1139450     4.056789  
1 1 1 6   11 14 o 86.784  2.5424 75.917  3.1203  75.610  6.2268  76.224  6.2546  86.609  3.5948 86.959  3.5963 -0.3506012     5.084850  
1 1 1 6   11 15 o 73.235  2.2000 53.851  2.2203  52.865  3.9048  55.151  5.1471  72.523  2.6921 73.948  3.4802 -1.424843      4.399940  
1 1 1 6   11 16 o 44.734  1.4995 20.075  0.9480  19.766  1.8472  20.401  1.9474  44.384  2.0809 45.085  2.1597 -0.7010841     2.999085  
1 1 1 6   11 17 o 75.277  2.0507 57.280  2.1816  53.949  4.2771  60.747  4.4528  73.037  2.9280 77.518  2.8721 -4.481728      4.101482  
1 1 1 6   11 18 o 80.030  3.1002 67.222  3.3652  62.157  7.8084  71.059  5.9140  76.833  5.0814 83.227  3.5529 -6.393883      6.200300  
1 1 1 6   11 19 o 50.024  2.4721 26.106  1.6880  25.076  3.9137  26.886  2.9683  48.865  4.0046 51.183  2.8997 -2.317688      4.944191  
1 1 1 6   11 20 o 37.229  1.7374 14.394  0.8765  13.346  2.0438  15.181  1.5345  35.853  2.8502 38.605  1.9875 -2.752155      3.474746  
1 1 1 6   11 21 o 7.4741  1.7723 0.4502  0.2514  -0.1978 0.6781  0.8320  0.3996  6.1432  2.7320 8.8050  2.2585 -2.661886      3.544670  
1 1 1 6   11 22 o 18.614  1.7320 3.7111  0.4482  3.0363  0.9090  4.3676  0.8842  16.810  2.7036 20.417  2.1654 -3.606638      3.463902  
1 1 1 6   11 23 o 21.360  2.3497 5.4917  0.6392  4.8112  1.5206  5.9851  1.1027  19.294  4.0677 23.427  2.3535 -4.133125      4.699489  
1 1 1 6   11 24 o 14.950  3.9600 3.2903  1.2031  3.2903  1.2031  ?       ?       14.950  3.9600 ?       ?      ?              ?         
1 1 1 6   12 0  o 122.247 1.9193 149.579 3.3143  150.042 6.8261  149.143 6.4422  122.428 2.7878 122.067 2.6388 0.3606949      3.838653  
1 1 1 6   12 1  o 94.770  1.1686 89.579  1.5572  85.693  2.8962  94.098  3.3679  92.555  1.5646 96.984  1.7363 -4.428833      2.337244  
1 1 1 6   12 2  o 290.059 2.3891 842.362 9.7963  860.898 20.011  824.585 19.192  293.180 3.4127 286.939 3.3442 6.240875       4.778100  
1 1 1 6   12 3  o 166.492 2.4030 277.716 5.3970  278.127 9.1774  277.129 13.102  166.686 2.7529 166.298 3.9394 0.3882904      4.805928  
1 1 1 6   12 4  o 172.015 2.1639 296.088 5.2534  301.870 10.972  290.776 10.080  173.617 3.1597 170.412 2.9574 3.204773       4.327832  
1 1 1 6   12 5  o 135.348 1.7226 182.291 3.0851  178.297 5.0654  188.512 7.8915  133.489 1.8973 137.208 2.8758 -3.718704      3.445256  
1 1 1 6   12 6  o 187.982 1.8744 353.466 4.8895  350.857 8.7716  356.752 11.048  187.224 2.3426 188.740 2.9267 -1.516449      3.748740  
1 1 1 6   12 7  o 85.302  1.7468 72.768  2.0957  71.191  3.9267  74.573  4.4944  84.319  2.3285 86.284  2.6044 -1.965019      3.493561  
1 1 1 6   12 8  o 162.671 2.6098 267.908 5.3365  273.965 8.4173  257.416 14.580  165.368 2.5450 159.973 4.5571 5.394180       5.219597  
1 1 1 6   12 9  o 95.476  1.3617 90.890  1.7665  88.840  3.0167  93.787  4.2625  94.205  1.6011 96.747  2.2029 -2.541969      2.723316  
1 1 1 6   12 10 o 95.718  1.9405 91.960  2.6220  93.805  5.1049  90.012  5.3908  96.716  2.6391 94.719  2.8457 1.997284       3.881077  
1 1 1 6   12 11 o 96.743  1.8589 93.955  2.5433  94.230  5.1033  93.682  5.0699  96.883  2.6337 96.603  2.6241 0.2805252      3.717818  
1 1 1 6   12 12 o 77.533  2.4266 60.308  2.2937  59.861  3.4920  61.164  6.6837  77.259  2.2599 77.807  4.2950 -0.5479202     4.853293  
1 1 1 6   12 13 o 62.992  2.0112 39.876  1.7825  40.300  3.3812  39.404  3.7700  63.363  2.6681 62.622  3.0101 0.7409439      4.022412  
1 1 1 6   12 14 o 98.518  1.5167 97.690  2.1013  89.744  4.3188  105.219 4.0924  94.584  2.2831 102.452 1.9972 -7.868706      3.033359  
1 1 1 6   12 15 o 103.073 2.2888 106.913 3.3162  104.657 6.1967  109.511 7.1338  101.952 3.0390 104.193 3.4234 -2.241547      4.577678  
1 1 1 6   12 16 o 36.934  1.2235 13.492  0.6274  12.061  1.0994  15.393  1.4610  34.692  1.5846 39.176  1.8647 -4.483578      2.447056  
1 1 1 6   12 17 o 77.892  2.0202 61.309  2.2117  60.584  4.1435  62.139  4.7440  77.452  2.6749 78.332  3.0282 -0.8794479     4.040410  
1 1 1 6   12 18 o 54.595  1.9477 30.190  1.4924  31.706  3.2583  28.908  2.7537  55.801  2.9196 53.388  2.5789 2.413132       3.895472  
1 1 1 6   12 19 o 44.198  1.9993 20.057  1.2496  19.882  2.4857  20.233  2.5129  44.006  2.8243 44.390  2.8305 -0.3839684     3.998531  
1 1 1 6   12 20 o 7.5605  1.7011 0.5770  0.2034  0.5960  0.4402  0.5608  0.3780  7.7117  2.5010 7.4093  2.3066 0.3023968      3.402275  
1 1 1 6   12 21 o 32.473  2.5878 12.012  1.0459  9.4330  2.6292  13.716  1.7368  28.642  4.5897 36.304  2.3920 -7.661922      5.175646  
1 1 1 6   12 22 o 11.714  1.9741 1.5590  0.3222  1.3091  0.7167  1.7632  0.5854  10.719  3.1420 12.709  2.3909 -1.990260      3.948243  
1 1 1 6   12 23 o 16.477  2.2286 3.2135  0.3654  3.2737  1.3390  3.1909  0.5026  15.418  4.2205 17.536  1.4331 -2.118297      4.457169  
1 1 1 6   12 24 o 12.848  4.4782 2.9975  1.4161  2.9975  1.4161  ?       ?       12.848  4.4782 ?       ?      ?              ?         
1 1 1 6   13 0  o 145.507 2.0387 211.918 4.1939  208.974 8.2426  214.967 8.5383  144.480 2.8525 146.534 2.9134 -2.053772      4.077365  
1 1 1 6   13 1  o 232.692 1.9608 541.974 6.4519  535.388 12.786  548.682 13.024  231.266 2.7644 234.118 2.7814 -2.852280      3.921530  
1 1 1 6   13 2  o 120.947 1.8973 146.339 3.2397  143.932 6.2385  148.940 6.7399  119.916 2.6012 121.978 2.7628 -2.061333      3.794586  
1 1 1 6   13 3  o 143.271 2.0919 205.580 4.2349  207.671 8.3046  203.404 8.6416  144.020 2.8831 142.523 3.0317 1.496704       4.183716  
1 1 1 6   13 4  o 47.452  2.1528 22.551  1.4445  22.477  2.9133  22.624  2.8651  47.374  3.0748 47.529  3.0140 -0.1556473     4.305671  
1 1 1 6   13 5  o 164.338 1.7254 270.278 3.9345  269.888 7.0709  270.768 8.8704  164.221 2.1528 164.454 2.6969 -0.2328644     3.450824  
1 1 1 6   13 6  o 43.416  1.5267 18.763  0.8850  18.332  1.4704  19.415  2.2232  42.801  1.7177 44.031  2.5245 -1.229561      3.053499  
1 1 1 6   13 7  o 47.004  1.6748 22.178  1.0761  22.484  1.8802  21.767  2.5163  47.394  1.9836 46.613  2.6991 0.7811470      3.349626  
1 1 1 6   13 8  o 112.874 1.4650 127.542 2.3156  126.931 4.2777  128.263 5.0484  112.593 1.8996 113.156 2.2307 -0.5625076     2.929975  
1 1 1 6   13 9  o 110.614 1.9606 122.747 3.0413  122.753 5.6593  122.741 6.5743  110.643 2.5575 110.585 2.9725 0.5835724E-01  3.921300  
1 1 1 6   13 10 o 74.581  2.1029 55.169  1.7955  54.015  2.6055  57.729  5.7752  73.441  1.7739 75.722  3.8134 -2.281258      4.205836  
1 1 1 6   13 11 o 72.254  1.3364 52.234  1.3282  52.861  3.0850  51.759  2.3325  72.616  2.1242 71.892  1.6222 0.7239380      2.672806  
1 1 1 6   13 12 o 57.463  1.6461 33.100  1.3275  32.831  2.4716  33.412  2.8676  57.224  2.1596 57.703  2.4848 -0.4795723     3.292136  
1 1 1 6   13 13 o 96.792  2.5617 94.393  3.3518  94.422  5.7194  94.353  8.0970  96.931  2.9503 96.653  4.1887 0.2777634      5.123419  
1 1 1 6   13 14 o 141.631 2.4231 200.207 4.3570  195.270 6.8328  208.896 12.024  139.487 2.4493 143.776 4.1816 -4.289108      4.846120  
1 1 1 6   13 15 o 63.396  1.6996 40.366  1.4907  40.312  2.6596  40.435  3.3918  63.382  2.0981 63.410  2.6745 -0.2793121E-01 3.399282  
1 1 1 6   13 16 o 81.897  2.1302 67.619  2.4167  67.037  4.3162  68.360  5.4914  81.584  2.6452 82.211  3.3398 -0.6272202     4.260490  
1 1 1 6   13 17 o 10.956  1.5887 1.1845  0.2155  1.0607  0.3274  1.4227  0.6303  10.280  1.5927 11.632  2.7493 -1.352411      3.177330  
1 1 1 6   13 18 o 51.265  2.0944 26.787  1.5017  27.095  3.2941  26.529  2.7599  51.451  3.2012 51.079  2.7016 0.3711548      4.188830  
1 1 1 6   13 19 o 45.188  3.1164 21.533  1.7787  22.771  4.9159  20.832  2.7872  45.476  5.4049 44.900  3.1038 0.5761681      6.232724  
1 1 1 6   13 20 o 24.588  1.1761 6.1507  0.4066  5.3908  0.8122  6.9124  0.8142  23.041  1.7625 26.135  1.5576 -3.093410      2.352142  
1 1 1 6   13 21 o 13.778  1.8557 2.1677  0.3168  1.5272  0.8179  2.5727  0.5171  11.680  3.3351 15.876  1.6284 -4.196227      3.711387  
1 1 1 6   13 22 o 30.955  2.4598 10.982  1.0464  9.6501  2.2688  12.123  1.9421  28.647  3.9599 33.264  2.9192 -4.617292      4.919671  
1 1 1 6   13 23 o 22.220  3.0373 6.9048  0.8283  6.0377  2.1956  7.4301  1.3301  18.859  5.4902 25.580  2.5999 -6.720400      6.074666  
1 1 1 6   13 24 o 8.5670  3.4193 0.9905  0.8815  0.9905  0.8815  ?       ?       8.5670  3.4193 ?       ?      ?              ?         
1 1 1 6   14 0  o 25.063  0.9464 6.3008  0.3338  5.9049  0.6891  6.6728  0.6475  24.296  1.4182 25.829  1.2535 -1.532436      1.892716  
1 1 1 6   14 1  o 225.264 1.9066 507.921 6.0732  502.151 12.004  513.829 12.292  223.970 2.6798 226.557 2.7129 -2.586472      3.813257  
1 1 1 6   14 2  o 107.466 1.6755 115.428 2.5336  118.364 5.4209  112.851 4.7569  108.743 2.4926 106.190 2.2398 2.552406       3.351054  
1 1 1 6   14 3  o 125.634 1.8087 158.697 3.1679  165.604 5.8653  150.585 6.8882  128.633 2.2799 122.635 2.8084 5.998360       3.617327  
1 1 1 6   14 4  o 78.259  1.3269 61.287  1.4678  61.723  2.8880  60.835  2.9847  78.543  1.8385 77.974  1.9139 0.5690689      2.653868  
1 1 1 6   14 5  o 70.499  1.1709 49.183  1.1504  55.433  2.6332  44.334  2.0430  74.430  1.7689 66.568  1.5345 7.862045       2.341727  
1 1 1 6   14 6  o 129.508 1.9106 168.555 3.4062  172.084 6.0518  164.011 7.7915  131.095 2.3082 127.922 3.0454 3.173538       3.821280  
1 1 1 6   14 7  o 74.886  1.3354 56.331  1.3979  58.487  2.6057  53.835  3.0158  76.444  1.7043 73.327  2.0564 3.117134       2.670830  
1 1 1 6   14 8  o 25.659  1.1556 6.6038  0.4156  6.7624  0.7784  6.4221  0.8917  25.993  1.4973 25.326  1.7605 0.6669159      2.311129  
1 1 1 6   14 9  o 59.378  1.5585 35.514  1.2724  36.761  2.2672  33.919  2.9002  60.588  1.8709 58.167  2.4930 2.421162       3.116961  
1 1 1 6   14 10 o 95.239  1.3462 90.777  1.8053  88.927  3.4060  92.865  3.8416  94.216  1.8075 96.261  1.9954 -2.044792      2.692362  
1 1 1 6   14 11 o 105.276 1.9198 112.427 2.3994  114.737 3.6138  107.862 7.1398  107.032 1.6882 103.521 3.4485 3.511276       3.839540  
1 1 1 6   14 12 o 67.308  1.8808 45.492  1.7326  45.575  3.0228  45.380  4.0595  67.418  2.2418 67.199  3.0205 0.2187576      3.761537  
1 1 1 6   14 13 f 205.523 2.6893 426.151 7.8162  425.548 15.527  426.762 15.740  205.388 3.7798 205.658 3.8267 -0.2703857     5.378680  
1 1 1 6   14 14 f 24.722  1.3824 6.0813  0.4797  5.4474  0.8764  6.8478  1.0597  23.312  1.8796 26.132  2.0276 -2.820087      2.764794  
1 1 1 6   14 15 o 133.769 2.5511 180.495 4.7810  177.064 8.8118  184.563 10.452  132.485 3.3256 135.053 3.8696 -2.568542      5.102281  
1 1 1 6   14 16 o 58.445  1.6351 34.524  1.3251  35.752  2.4093  33.024  2.9444  59.648  2.0196 57.241  2.5719 2.406586       3.270110  
1 1 1 6   14 17 o 44.313  1.1978 19.591  0.7209  18.865  1.2252  20.628  1.7515  43.357  1.4129 45.268  1.9346 -1.910316      2.395603  
1 1 1 6   14 18 o 9.1308  1.9185 0.8429  0.2526  0.8935  0.6671  0.8122  0.4064  9.4722  3.0792 8.7895  2.2895 0.6827717      3.837065  
1 1 1 6   14 19 o 20.073  2.0121 4.3091  0.5173  3.6477  1.2274  4.7909  0.8942  18.429  3.4578 21.718  2.0586 -3.289360      4.024193  
1 1 1 6   14 20 o 33.619  2.1931 12.308  0.9794  9.6882  2.2157  14.383  1.7554  29.924  3.7022 37.313  2.3523 -7.388323      4.386289  
1 1 1 6   14 21 o 29.497  1.9767 9.4361  0.7644  8.4755  1.8718  10.099  1.2919  27.786  3.3683 31.208  2.0698 -3.422419      3.953451  
1 1 1 6   14 22 f 7.3480  1.6100 0.5311  0.1682  0.8573  0.4860  0.3585  0.2572  8.7876  2.5912 5.9085  1.9115 2.879015       3.219933  
1 1 1 6   14 23 o 14.415  2.1066 2.5773  0.4254  1.6273  0.8520  3.5246  0.8496  11.136  3.4623 17.694  2.4007 -6.558119      4.213192  
1 1 1 6   14 24 o 12.742  4.4287 3.1033  1.3841  3.1033  1.3841  ?       ?       12.742  4.4287 ?       ?      ?              ?         
1 1 1 6   15 0  o 41.976  2.9627 17.619  1.7529  16.593  3.3028  18.780  3.7354  40.681  4.0594 43.271  4.3164 -2.589714      5.925334  
1 1 1 6   15 1  o 226.802 1.9121 514.936 6.1321  521.815 12.424  508.232 12.109  228.296 2.7210 225.308 2.6872 2.987762       3.824224  
1 1 1 6   15 2  o 99.095  2.4419 98.685  3.2853  96.556  7.8056  100.232 5.6729  98.139  3.9768 100.052 2.8350 -1.912399      4.883865  
1 1 1 6   15 3  f 185.370 2.0973 344.713 5.4604  353.485 10.322  334.860 11.593  187.897 2.7467 182.843 3.1703 5.054291       4.194658  
1 1 1 6   15 4  o 168.670 1.8832 283.557 4.2761  277.532 7.1950  292.384 10.540  166.514 2.1605 170.826 3.0851 -4.312805      3.766400  
1 1 1 6   15 5  o 113.028 1.3068 128.778 2.0603  139.150 3.8821  117.047 4.3903  117.923 1.6460 108.134 2.0300 9.788933       2.613517  
1 1 1 6   15 6  o 240.514 1.8648 580.161 6.2310  585.323 11.274  573.783 13.929  241.759 2.3318 239.268 2.9108 2.491928       3.729571  
1 1 1 6   15 7  o 65.535  1.9858 43.218  1.8280  45.560  3.4989  40.656  3.8277  67.414  2.5951 63.656  3.0066 3.758327       3.971667  
1 1 1 6   15 8  o 101.067 1.6937 101.383 2.1154  99.039  3.2385  105.800 6.0998  99.463  1.6280 102.671 2.9706 -3.207733      3.387400  
1 1 1 6   15 9  o 142.025 1.8813 202.469 3.7534  203.960 7.0543  200.775 8.0212  142.615 2.4732 141.435 2.8356 1.179916       3.762651  
1 1 1 6   15 10 o 79.930  2.1905 64.866  2.2334  66.742  3.5808  61.758  5.9357  81.586  2.1945 78.273  3.7917 3.312698       4.380927  
1 1 1 6   15 11 o 86.063  1.4200 74.424  1.5811  75.016  2.5530  73.462  4.1535  86.559  1.4747 85.568  2.4270 0.9905624      2.839926  
1 1 1 6   15 12 o 90.594  2.4359 80.914  2.7844  76.587  4.3038  88.843  7.8867  87.372  2.4629 93.815  4.2033 -6.442413      4.871745  
1 1 1 6   15 13 o 7.2037  1.6722 0.4968  0.1958  0.4752  0.3657  0.5215  0.4212  7.0096  2.2799 7.3977  2.4469 -0.3880835     3.344383  
1 1 1 6   15 14 o 139.056 2.1816 193.751 4.2139  186.079 7.5089  203.563 9.6031  136.031 2.7600 142.081 3.3795 -6.050018      4.363294  
1 1 1 6   15 15 o 48.996  1.5093 23.726  1.0094  21.790  1.7101  26.514  2.4634  46.617  1.8342 51.374  2.3975 -4.757065      3.018697  
1 1 1 6   15 16 o 48.939  1.4967 23.936  0.9609  23.389  1.5611  24.811  2.4991  48.277  1.6168 49.601  2.5192 -1.323452      2.993371  
1 1 1 6   15 17 o 56.474  2.3471 31.692  1.6901  29.153  2.6229  36.291  4.7519  53.668  2.4437 59.279  4.0081 -5.611713      4.694282  
1 1 1 6   15 18 o 34.428  2.0905 12.160  1.0165  12.340  2.1028  11.992  1.9678  34.651  3.0343 34.205  2.8765 0.4463501      4.181071  
1 1 1 6   15 19 o 41.453  2.0523 18.113  1.1689  15.330  2.5260  20.510  2.1757  38.217  3.3048 44.690  2.4342 -6.473095      4.104561  
1 1 1 6   15 20 o 15.458  1.7068 2.5098  0.3611  2.0127  0.6852  3.0637  0.7634  13.688  2.5969 17.229  2.2154 -3.541251      3.413519  
1 1 1 6   15 21 o 20.201  2.1909 4.6499  0.5465  3.7464  1.3479  5.2660  0.9192  17.885  3.8775 22.517  2.0411 -4.632149      4.381863  
1 1 1 6   15 22 o 15.416  2.2028 2.8958  0.4193  2.2136  1.1388  3.2934  0.6636  13.140  3.9864 17.693  1.8754 -4.552506      4.405512  
1 1 1 6   15 23 o 6.7118  1.7669 0.4076  0.1856  0.8120  0.6266  0.2374  0.2638  8.2959  2.9701 5.1277  1.9148 3.168280       3.533870  
1 1 1 6   15 24 o 11.458  3.8751 2.3322  1.0565  2.3322  1.0565  ?       ?       11.458  3.8751 ?       ?      ?              ?         
1 1 1 6   16 0  o 164.003 1.8688 269.198 4.3269  267.145 8.3494  271.405 8.9811  163.361 2.5555 164.646 2.7274 -1.285233      3.737564  
1 1 1 6   16 1  o 206.499 2.0704 426.799 6.0429  439.030 12.400  415.173 11.787  209.380 2.9611 203.619 2.8944 5.761627       4.140755  
1 1 1 6   16 2  o 43.680  2.7024 19.155  1.6537  18.813  3.5694  19.450  3.0812  43.307  4.1210 44.054  3.4972 -0.7463264     5.404897  
1 1 1 6   16 3  o 81.450  1.8311 66.061  2.0093  64.361  3.3800  68.552  4.9545  80.186  2.1076 82.714  2.9950 -2.528481      3.662225  
1 1 1 6   16 4  o 208.335 1.7848 434.289 5.1209  431.538 9.0238  437.898 11.840  207.615 2.1732 209.055 2.8318 -1.440140      3.569585  
1 1 1 6   16 5  f 90.159  1.4186 81.377  1.7994  81.459  3.3990  81.285  3.8233  90.213  1.8839 90.106  2.1216 0.1075363      2.837268  
1 1 1 6   16 6  o 136.227 1.6166 185.729 3.0642  184.190 5.5367  187.636 6.8616  135.620 2.0413 136.834 2.5073 -1.213318      3.233135  
1 1 1 6   16 7  o 47.038  1.3050 22.189  0.7852  22.283  1.2510  22.032  2.1084  47.187  1.3256 46.888  2.2483 0.2990456      2.610024  
1 1 1 6   16 8  o 92.663  1.5642 86.773  1.9719  90.888  3.4574  81.310  4.5897  95.272  1.8145 90.054  2.5483 5.218216       3.128304  
1 1 1 6   16 9  o 46.320  2.8701 21.641  1.3608  21.630  1.8748  21.668  4.9636  46.456  2.0178 46.183  5.3738 0.2731857      5.740178  
1 1 1 6   16 10 o 17.545  1.1339 2.8590  0.2627  4.4724  0.7295  1.9510  0.4106  21.131  1.7262 13.959  1.4707 7.171453       2.267756  
1 1 1 6   16 11 o 82.515  2.1455 67.407  2.3070  64.114  3.6899  72.901  6.1556  79.954  2.3075 85.076  3.6177 -5.122437      4.290956  
1 1 1 6   16 12 o 112.012 1.6271 125.747 2.5385  124.757 4.6021  126.966 5.6614  111.554 2.0627 112.469 2.5169 -0.9147415     3.254149  
1 1 1 6   16 13 o 71.820  1.9801 51.588  1.9924  48.879  3.6393  54.865  4.4029  69.769  2.6081 73.871  2.9801 -4.101761      3.960211  
1 1 1 6   16 14 o 84.287  2.3397 71.463  2.7718  68.772  5.1538  74.595  5.9970  82.615  3.1192 85.959  3.4883 -3.344566      4.679496  
1 1 1 6   16 15 o 136.683 2.6405 188.322 4.8029  184.215 7.9552  194.579 12.121  135.159 2.9429 138.207 4.3850 -3.048523      5.281001  
1 1 1 6   16 16 o 60.590  1.4964 36.828  1.2627  35.818  2.2747  38.088  2.8383  59.695  1.9053 61.485  2.3081 -1.789654      2.992892  
1 1 1 6   16 17 o 8.2533  1.5413 0.6877  0.1772  0.5277  0.2974  0.9237  0.4385  7.1344  2.0027 9.3721  2.3433 -2.237653      3.082551  
1 1 1 6   16 18 o 30.703  1.4894 9.5510  0.6440  9.2709  1.2136  9.8678  1.3722  30.245  2.0063 31.161  2.2018 -0.9161301     2.978740  
1 1 1 6   16 19 o 45.766  2.6195 22.586  1.6341  19.521  3.6303  25.094  2.9718  42.452  4.2757 49.081  3.0274 -6.628178      5.238982  
1 1 1 6   16 20 o 19.018  1.7908 3.9091  0.4485  2.7136  0.9031  5.0882  0.8908  15.784  2.9701 22.253  2.0015 -6.469215      3.581512  
1 1 1 6   16 21 o 7.0986  1.9355 0.3882  0.2382  0.6027  0.7398  0.2863  0.3513  8.3092  3.1796 5.8879  2.2077 2.421370       3.870938  
1 1 1 6   16 22 o 9.2072  1.8261 0.9199  0.2035  0.7484  0.8454  0.9743  0.2681  8.6926  3.3821 9.7218  1.3787 -1.029212      3.652275  
1 1 1 6   16 23 o 10.390  1.9982 1.2385  0.2599  1.7950  0.8415  0.9899  0.3760  11.489  3.4150 9.2916  2.0760 2.196962       3.996495  
1 1 1 6   17 0  o 114.089 2.0183 130.042 3.2170  126.594 5.8549  134.247 7.1404  112.432 2.6038 115.747 3.0845 -3.314522      4.036549  
1 1 1 6   17 1  o 22.910  1.4232 5.2513  0.4608  5.3558  0.9468  5.1522  0.8976  23.132  2.0465 22.688  1.9782 0.4432125      2.846306  
1 1 1 6   17 2  o 99.582  1.9387 99.351  2.7300  98.745  5.4940  99.950  5.4265  99.278  2.7670 99.885  2.7164 -0.6071548     3.877467  
1 1 1 6   17 3  f 69.854  1.7308 49.123  1.6764  51.237  3.0558  46.552  3.7140  71.540  2.1357 68.167  2.7242 3.373215       3.461543  
1 1 1 6   17 4  o 79.581  1.2234 63.467  1.3333  63.972  2.3330  62.794  3.1114  79.960  1.4588 79.202  1.9642 0.7582321      2.446711  
1 1 1 6   17 5  o 114.798 1.1803 131.894 1.9152  131.198 3.7519  132.620 3.9120  114.490 1.6385 115.105 1.6993 -0.6148987     2.360623  
1 1 1 6   17 6  o 76.765  2.2905 59.592  1.8837  60.160  2.6595  58.212  6.4575  77.516  1.7155 76.014  4.2476 1.501968       4.580926  
1 1 1 6   17 7  o 153.791 2.1097 237.760 4.5241  241.535 8.2954  233.231 9.9513  155.190 2.6726 152.391 3.2650 2.799072       4.219417  
1 1 1 6   17 8  f 124.308 2.4362 155.064 3.5718  154.354 5.3127  156.522 10.900  124.098 2.1405 124.518 4.3770 -0.4194412     4.872388  
1 1 1 6   17 9  o 149.303 1.8788 223.274 3.8871  219.418 6.9274  228.204 8.8570  147.903 2.3419 150.704 2.9385 -2.800858      3.757569  
1 1 1 6   17 10 o 54.528  1.6970 30.024  1.2837  31.704  2.3550  28.012  2.8219  56.237  2.0939 52.820  2.6712 3.416107       3.394059  
1 1 1 6   17 11 o 185.453 1.8633 345.219 4.8564  345.575 9.1271  344.814 10.379  185.599 2.4588 185.307 2.8004 0.2922363      3.726667  
1 1 1 6   17 12 f 53.397  1.4582 28.418  1.0875  26.794  1.9612  30.439  2.4410  51.705  1.8965 55.088  2.2155 -3.382439      2.916421  
1 1 1 6   17 13 o 176.448 2.2817 314.206 5.3630  316.689 8.9762  310.522 13.323  177.562 2.5276 175.334 3.7994 2.227310       4.563387  
1 1 1 6   17 14 o 73.923  1.9004 55.100  1.9485  56.254  3.5260  53.675  4.3553  74.839  2.3558 73.008  2.9827 1.831429       3.800832  
1 1 1 6   17 15 o 68.006  2.4923 46.775  2.3358  45.766  4.1058  48.107  5.4181  67.281  3.0512 68.730  3.9416 -1.449005      4.984535  
1 1 1 6   17 16 o 32.414  1.3092 10.578  0.5772  10.635  0.9970  10.499  1.3710  32.548  1.5316 32.280  2.1237 0.2680283      2.618342  
1 1 1 6   17 17 o 55.195  1.9823 31.067  1.5458  32.682  3.0934  29.453  3.0897  56.657  2.7299 53.733  2.8751 2.923729       3.964651  
1 1 1 6   17 18 o 26.100  1.7909 7.2466  0.5526  6.1080  1.5733  7.8630  0.8519  24.273  3.2409 27.928  1.5251 -3.654715      3.581852  
1 1 1 6   17 19 o 29.681  2.0515 9.3982  0.7277  8.4602  2.0768  9.9041  1.1203  28.142  3.6899 31.220  1.7942 -3.078075      4.102988  
1 1 1 6   17 20 o 7.4239  1.9297 0.4766  0.2469  0.5648  0.6795  0.4263  0.3879  8.1378  3.0666 6.7099  2.3433 1.427961       3.859420  
1 1 1 6   17 21 o 13.602  1.3824 1.9169  0.2642  1.7307  0.4857  2.1389  0.5793  12.903  1.8820 14.301  2.0253 -1.398096      2.764744  
1 1 1 6   17 22 f 9.2361  1.6051 0.9591  0.2031  1.0444  0.4843  0.8975  0.3498  9.4895  2.5118 8.9826  1.9991 0.5068874      3.210252  
1 1 1 6   17 23 o 5.8011  1.6302 0.2820  0.1988  0.4390  0.4447  0.1551  0.3595  6.4781  2.4693 5.1240  2.1292 1.354046       3.260454  
1 1 1 6   18 0  o 125.297 1.8580 157.229 3.2918  160.889 6.6760  153.669 6.4939  126.735 2.6339 123.859 2.6215 2.875626       3.716092  
1 1 1 6   18 1  o 32.056  1.1791 10.377  0.5244  11.248  0.9738  9.3616  1.1364  33.529  1.4522 30.584  1.8579 2.945078       2.358118  
1 1 1 6   18 2  o 35.669  1.2751 12.767  0.6305  13.033  1.1391  12.436  1.4122  36.090  1.5781 35.247  2.0033 0.8430138      2.550215  
1 1 1 6   18 3  o 181.064 1.6735 328.975 4.1292  332.265 7.1635  324.497 9.7487  182.180 1.9660 179.949 2.7087 2.231705       3.347021  
1 1 1 6   18 4  o 58.612  1.3088 34.364  1.0778  34.863  2.3183  33.930  2.0142  59.005  1.9645 58.219  1.7299 0.7859688      2.617562  
1 1 1 6   18 5  o 78.703  1.3850 62.001  1.5329  61.412  2.8803  62.671  3.2768  78.312  1.8390 79.095  2.0714 -0.7835999     2.769964  
1 1 1 6   18 6  o 51.771  1.8382 26.913  1.1241  26.984  1.6768  26.769  3.4101  51.919  1.6148 51.624  3.3029 0.2951813      3.676458  
1 1 1 6   18 7  o 35.547  1.6933 12.337  0.6978  11.763  1.0127  13.610  2.2438  34.280  1.4771 36.814  3.0474 -2.534176      3.386519  
1 1 1 6   18 8  o 152.790 2.3531 234.092 4.8172  230.645 8.0685  239.199 11.955  151.569 2.6617 154.010 3.8811 -2.441681      4.706120  
1 1 1 6   18 9  o 69.609  1.3843 48.659  1.3481  47.311  2.9166  49.817  2.5066  68.698  2.1227 70.520  1.7772 -1.822464      2.768509  
1 1 1 6   18 10 o 33.160  1.5232 10.965  0.6822  10.692  1.1525  11.361  1.6716  32.671  1.7638 33.649  2.4838 -0.9781303     3.046404  
1 1 1 6   18 11 o 77.086  1.8363 59.407  1.8053  58.702  2.8540  60.620  4.9129  76.540  1.8644 77.632  3.1642 -1.091805      3.672631  
1 1 1 6   18 12 o 41.908  1.4145 17.631  0.8281  17.899  1.5276  17.313  1.8086  42.266  1.8072 41.550  2.1764 0.7160225      2.828910  
1 1 1 6   18 13 o 138.917 2.6062 194.792 5.1130  189.289 9.8529  200.729 10.629  136.912 3.5982 140.922 3.7711 -4.009384      5.212358  
1 1 1 6   18 14 o 45.383  1.3742 20.649  0.8812  20.151  1.7108  21.178  1.8172  44.821  1.9085 45.945  1.9776 -1.123611      2.748362  
1 1 1 6   18 15 o 40.225  1.1992 16.183  0.6765  15.458  1.2427  17.049  1.4846  39.250  1.5831 41.200  1.8017 -1.950298      2.398339  
1 1 1 6   18 16 o 68.043  2.8933 47.954  2.6135  48.321  4.3657  47.407  6.5115  68.814  3.1721 67.272  4.8397 1.542374       5.786610  
1 1 1 6   18 17 o 26.753  1.0588 7.1032  0.3924  5.1608  0.6995  9.5856  0.8940  22.639  1.5450 30.867  1.4481 -8.227671      2.117549  
1 1 1 6   18 18 o 45.245  2.6353 21.643  1.6861  21.576  3.3912  21.710  3.3534  45.156  3.7549 45.333  3.6987 -0.1762543     5.270611  
1 1 1 6   18 19 o 17.138  1.7990 3.2113  0.3651  2.6947  0.9808  3.5178  0.5817  15.660  3.2410 18.615  1.5624 -2.954245      3.597950  
1 1 1 6   18 20 f 16.967  2.1769 3.1324  0.4663  3.2889  1.2356  3.0376  0.7488  16.859  3.7612 17.075  2.1928 -0.2161045     4.353732  
1 1 1 6   18 21 o 17.539  1.9470 3.4923  0.4339  2.8920  1.0311  3.9284  0.7490  15.701  3.3804 19.376  1.9329 -3.675255      3.893947  
1 1 1 6   18 22 o 17.624  2.5692 4.0233  0.6022  3.9221  1.4534  4.0950  1.0282  16.448  4.3504 18.801  2.7346 -2.352427      5.138493  
1 1 1 6   18 23 o 15.204  4.1456 3.7770  1.2950  3.7770  1.2950  ?       ?       15.204  4.1456 ?       ?      ?              ?         
1 1 1 6   19 0  o 101.428 1.3976 102.959 2.0028  101.674 3.8939  104.319 4.1239  100.779 1.9319 102.076 2.0200 -1.297333      2.795112  
1 1 1 6   19 1  o 167.788 2.1276 282.517 5.0430  293.257 9.9843  271.556 10.190  171.026 2.9190 164.549 3.0963 6.476196       4.255250  
1 1 1 6   19 2  f 94.872  1.6636 92.649  1.5759  95.535  2.1677  84.962  5.7732  97.722  1.1091 92.023  3.1368 5.699013       3.327128  
1 1 1 6   19 3  o 51.272  1.6684 26.078  1.0139  25.567  1.5054  27.134  3.1055  50.542  1.4893 52.002  2.9859 -1.459961      3.336734  
1 1 1 6   19 4  o 176.732 2.3822 313.553 5.1094  312.973 7.7639  314.671 14.944  176.732 2.1965 176.731 4.2278 0.1602173E-02  4.764360  
1 1 1 6   19 5  o 37.674  1.5287 14.107  0.7322  13.799  1.1501  14.649  2.0149  37.128  1.5488 38.219  2.6360 -1.091171      3.057368  
1 1 1 6   19 6  o 74.477  1.1911 55.622  1.2412  56.569  2.3032  54.514  2.6919  75.174  1.5319 73.780  1.8243 1.393669       2.382169  
1 1 1 6   19 7  o 185.021 2.1311 344.290 4.8967  344.866 7.5897  343.243 13.801  185.490 2.0459 184.552 3.7390 0.9380951      4.262099  
1 1 1 6   19 8  o 83.491  1.3697 69.887  1.6071  70.443  3.0275  69.258  3.4257  83.856  1.8052 83.125  2.0605 0.7309418      2.739414  
1 1 1 6   19 9  o 11.988  1.0929 1.4713  0.1711  1.5900  0.2865  1.2954  0.4246  12.605  1.1365 11.370  1.8672 1.234666       2.185840  
1 1 1 6   19 10 o 101.101 1.4241 101.077 1.6820  98.617  2.4693  106.333 5.2753  99.265  1.2438 102.938 2.5624 -3.672508      2.848293  
1 1 1 6   19 11 o 51.014  1.3663 25.808  0.9637  23.911  1.6817  28.354  2.2571  48.855  1.7211 53.174  2.1224 -4.319542      2.732503  
1 1 1 6   19 12 o 24.292  1.2751 6.0098  0.4147  6.4556  0.7158  5.3959  0.9859  25.391  1.4095 23.193  2.1253 2.197294       2.550224  
1 1 1 6   19 13 o 100.547 1.8911 101.848 2.5968  100.521 6.0952  102.834 4.5242  99.889  3.0510 101.205 2.2352 -1.316132      3.782151  
1 1 1 6   19 14 o 42.840  1.2202 18.072  0.7088  16.458  1.1844  20.478  1.7652  40.521  1.4614 45.159  1.9544 -4.637997      2.440391  
1 1 1 6   19 15 o 31.640  1.6422 9.9742  0.6742  9.6115  1.0774  10.581  1.8015  30.934  1.7415 32.346  2.7846 -1.412132      3.284346  
1 1 1 6   19 16 o 33.237  1.4221 10.991  0.6286  10.398  1.0299  11.920  1.6133  32.156  1.6014 34.319  2.3505 -2.163013      2.844127  
1 1 1 6   19 17 o 40.722  2.0143 17.124  1.1159  17.658  1.9492  16.409  2.6102  41.643  2.3404 39.801  3.2791 1.841366       4.028640  
1 1 1 6   19 18 o 26.690  1.6718 7.3978  0.5839  6.8836  1.4654  7.7385  0.9708  25.758  2.8445 27.621  1.7573 -1.863308      3.343575  
1 1 1 6   19 19 o 7.6994  1.3414 0.6387  0.1625  0.1225  0.4178  0.9674  0.2661  5.6238  2.3120 9.7750  1.3610 -4.151182      2.682816  
1 1 1 6   19 20 o 15.501  1.7509 2.4579  0.3655  3.0801  0.9440  2.0649  0.5963  16.931  2.7877 14.070  2.1191 2.860888       3.501710  
1 1 1 6   19 21 o 13.673  2.0603 2.1791  0.3782  1.9007  0.9070  2.3783  0.6487  12.446  3.4986 14.899  2.1768 -2.452942      4.120539  
1 1 1 6   19 22 o 8.4708  1.9207 0.8280  0.2414  0.9180  0.7122  0.7818  0.3651  8.7077  3.1617 8.2340  2.1817 0.4737034      3.841356  
1 1 1 6   19 23 o 9.6511  3.5565 1.5176  0.9041  1.5176  0.9041  ?       ?       9.6511  3.5565 ?       ?      ?              ?         
1 1 1 6   20 0  o 98.288  2.7216 96.936  3.7533  100.307 8.1756  94.076  6.9388  99.826  4.0949 96.749  3.5859 3.076683       5.443104  
1 1 1 6   20 1  o 135.305 2.7452 184.172 5.1880  184.036 9.5118  184.336 11.413  135.324 3.5145 135.286 4.2181 0.3717041E-01  5.490306  
1 1 1 6   20 2  o 80.705  1.1175 65.742  0.9616  66.483  1.3545  63.928  3.3148  81.526  0.8307 79.884  2.0748 1.642082       2.234925  
1 1 1 6   20 3  o 59.180  2.2752 34.073  1.0759  33.309  1.3476  37.096  5.3359  57.698  1.1678 60.662  4.3980 -2.964649      4.550391  
1 1 1 6   20 4  o 71.195  2.3853 51.902  1.6918  53.037  2.3184  48.837  6.2599  72.790  1.5925 69.601  4.4970 3.188683       4.770678  
1 1 1 6   20 5  o 78.827  1.5393 62.404  1.6454  63.089  2.8313  61.453  3.9285  79.372  1.7836 78.282  2.5092 1.090347       3.078511  
1 1 1 6   20 6  o 83.592  1.8454 69.377  1.7119  68.218  2.4423  72.092  5.7240  82.544  1.4794 84.640  3.3814 -2.095245      3.690833  
1 1 1 6   20 7  o 30.673  1.7879 9.4931  0.7084  9.6572  1.1457  9.2273  1.8561  31.047  1.8450 30.299  3.0631 0.7485428      3.575851  
1 1 1 6   20 8  o 106.835 1.4677 114.574 1.7629  114.832 2.5486  113.995 5.7185  107.117 1.1896 106.552 2.6834 0.5645142      2.935308  
1 1 1 6   20 9  f 147.657 1.8852 220.141 3.7883  227.221 6.6088  210.632 8.8763  150.545 2.1950 144.769 3.0657 5.776047       3.770422  
1 1 1 6   20 10 o 144.143 1.7575 206.522 3.1929  201.254 4.9700  215.987 8.9298  141.732 1.7533 146.554 3.0466 -4.821945      3.515063  
1 1 1 6   20 11 o 80.592  2.2876 64.729  2.4819  61.929  4.1500  68.894  6.1743  78.530  2.6423 82.655  3.7350 -4.125534      4.575137  
1 1 1 6   20 12 o 46.933  1.4944 21.619  0.9215  19.990  1.4772  24.322  2.4499  44.664  1.6537 49.202  2.4897 -4.537571      2.988807  
1 1 1 6   20 13 o 123.837 2.7144 155.317 4.6101  156.188 8.0905  154.164 10.716  124.447 3.2506 123.228 4.3482 1.218895       5.428901  
1 1 1 6   20 14 o 79.287  2.5573 63.781  2.6558  63.253  4.3318  64.617  6.8639  79.148  2.7365 79.426  4.3209 -0.2787170     5.114568  
1 1 1 6   20 15 o 26.095  1.2495 6.7855  0.4563  6.0809  0.8220  7.6647  1.0255  24.595  1.6710 27.596  1.8582 -3.000643      2.499028  
1 1 1 6   20 16 o 44.471  1.4764 19.818  0.9073  18.584  1.5862  21.467  2.1198  42.922  1.8478 46.021  2.3031 -3.099140      2.952735  
1 1 1 6   20 17 o 14.497  1.7968 2.1327  0.3394  2.4700  0.8743  1.9186  0.5547  15.241  2.9744 13.753  2.0167 1.487358       3.593615  
1 1 1 6   20 18 o 15.022  1.2291 2.3178  0.2564  1.9504  0.5347  2.6563  0.4927  13.838  1.9318 16.206  1.5203 -2.367341      2.458298  
1 1 1 6   20 19 f 28.220  2.1082 8.4908  0.8268  8.4834  1.8435  8.4968  1.4991  28.018  3.2898 28.422  2.6373 -0.4037571     4.216372  
1 1 1 6   20 20 o 22.087  2.4396 5.7116  0.6844  4.6511  1.6046  6.5002  1.1933  19.463  4.2400 24.711  2.4145 -5.247774      4.879296  
1 1 1 6   20 21 o 18.081  2.7619 0.0000  0.0000  ?       ?       3.7025  0.9988  ?       ?      18.081  2.7619 ?              ?         
1 1 1 6   20 22 o 7.2201  1.6182 0.5936  0.1880  0.4189  0.5003  0.6988  0.3013  6.6120  2.5956 7.8282  1.9331 -1.216205      3.236423  
1 1 1 6   21 0  o 89.560  1.8478 81.346  2.2912  71.774  4.9524  89.587  4.2637  84.570  2.9280 94.551  2.2547 -9.981094      3.695515  
1 1 1 6   21 1  o 162.078 3.4793 265.473 7.8741  267.313 14.463  263.275 17.284  162.842 4.4408 161.314 5.3573 1.528107       6.958521  
1 1 1 6   21 2  o 43.581  2.1109 18.811  1.2674  20.982  3.0124  17.235  2.1878  45.706  3.2955 41.457  2.6387 4.249187       4.221718  
1 1 1 6   21 3  o 50.783  2.1771 24.928  1.0416  24.003  1.3708  27.855  4.3370  48.973  1.3995 52.593  4.1232 -3.619862      4.354236  
1 1 1 6   21 4  o 86.711  1.8391 76.825  1.7503  78.937  2.5174  72.007  5.7441  88.803  1.4174 84.619  3.3941 4.183807       3.678166  
1 1 1 6   21 5  o 36.156  1.4707 12.893  0.6774  12.314  1.0589  13.921  1.8804  35.069  1.5097 37.244  2.5244 -2.175545      2.941368  
1 1 1 6   21 6  o 92.691  1.4180 86.211  1.8549  89.491  3.6313  82.786  3.7917  94.504  1.9212 90.878  2.0861 3.625626       2.836049  
1 1 1 6   21 7  o 59.309  2.0336 34.507  1.3124  33.333  1.8431  37.410  4.5578  57.693  1.5974 60.926  3.7405 -3.232361      4.067280  
1 1 1 6   21 8  o 101.431 1.9542 103.481 2.2742  103.779 3.3295  102.840 7.1754  101.798 1.6354 101.065 3.5499 0.7332001      3.908491  
1 1 1 6   21 9  o 63.871  1.6601 40.647  1.4607  38.890  2.5471  43.009  3.4245  62.288  2.0446 65.454  2.6160 -3.166245      3.320202  
1 1 1 6   21 10 o 125.008 2.5869 157.490 4.5110  157.015 8.2300  158.068 9.9825  124.894 3.2948 125.121 3.9891 -0.2271881     5.173851  
1 1 1 6   21 11 o 76.272  2.5461 58.661  2.4670  58.528  3.8996  58.888  6.7150  76.328  2.5545 76.217  4.4052 0.1109390      5.092290  
1 1 1 6   21 12 o 95.250  2.1165 91.154  2.5830  90.510  4.1103  92.244  6.9515  94.959  2.1642 95.540  3.6380 -0.5811234     4.233071  
1 1 1 6   21 13 o 20.650  1.2134 4.2839  0.3509  4.3596  0.6536  4.1962  0.7577  20.852  1.5673 20.447  1.8527 0.4049339      2.426746  
1 1 1 6   21 14 o 23.530  1.2331 5.4644  0.4011  4.8005  0.6931  6.3763  0.9520  21.871  1.5844 25.188  1.8898 -3.316502      2.466141  
1 1 1 6   21 15 o 33.494  1.5515 11.077  0.6554  10.418  1.0114  12.290  1.8621  32.193  1.5709 34.795  2.6759 -2.601704      3.102901  
1 1 1 6   21 16 o 53.416  1.9989 28.860  1.4733  26.274  2.5514  32.394  3.4867  50.759  2.5133 56.073  3.1091 -5.314411      3.997883  
1 1 1 6   21 17 o 37.858  2.1343 14.978  1.1153  14.343  2.5058  15.488  2.0099  36.938  3.3919 38.779  2.5915 -1.841434      4.268643  
1 1 1 6   21 18 o 10.976  1.7888 1.3619  0.2744  0.7109  0.7046  1.7771  0.4494  8.7407  3.1475 13.211  1.7010 -4.469776      3.577688  
1 1 1 6   21 19 o 29.631  3.1175 10.251  1.1535  10.415  2.9974  10.149  1.8751  28.624  5.4324 30.637  3.0601 -2.013199      6.235014  
1 1 1 6   21 20 o 24.243  3.1066 0.0000  0.0000  ?       ?       6.5502  1.5063  ?       ?      24.243  3.1066 ?              ?         
1 1 1 6   21 21 o 15.526  2.3848 2.9709  0.4703  3.1698  1.3007  2.8583  0.7366  14.983  4.1828 16.069  2.2920 -1.086007      4.769583  
1 1 1 6   21 22 o 11.998  1.9693 1.8409  0.3253  1.9168  0.7181  1.7779  0.5947  12.013  2.9958 11.984  2.5568 0.2829266E-01  3.938502  
1 1 1 6   22 0  o 65.188  2.1474 41.516  1.7665  38.591  2.7174  46.949  5.0484  62.057  2.1894 68.318  3.6947 -6.261051      4.294730  
1 1 1 6   22 1  o 124.128 2.4132 154.756 4.2023  153.120 7.8064  156.664 9.1019  123.464 3.1614 124.792 3.6468 -1.328156      4.826363  
1 1 1 6   22 2  o 67.846  3.1955 46.612  3.0544  49.731  5.9887  43.366  6.2339  70.206  4.2651 65.487  4.7596 4.718262       6.391048  
1 1 1 6   22 3  o 60.426  2.7761 36.796  2.1239  36.731  3.3468  36.908  5.8122  60.480  2.7669 60.371  4.8137 0.1085014      5.552260  
1 1 1 6   22 4  o 77.639  2.8628 59.784  1.3553  59.314  1.6014  62.376  8.8156  76.992  1.0400 78.286  5.6304 -1.293869      5.725666  
1 1 1 6   22 5  o 50.528  1.8358 25.785  1.0410  26.044  1.5073  25.206  3.3647  51.003  1.4776 50.052  3.3612 0.9512711      3.671636  
1 1 1 6   22 6  o 68.611  2.4416 46.895  1.6656  46.342  2.2571  48.453  6.3562  68.022  1.6591 69.200  4.5926 -1.178047      4.883129  
1 1 1 6   22 7  o 101.989 1.2907 100.930 1.5851  94.370  2.3488  114.544 4.8745  97.105  1.2094 106.873 2.2805 -9.767822      2.581377  
1 1 1 6   22 8  o 86.822  2.5392 75.242  2.5414  74.071  3.7115  77.785  8.0616  85.955  2.1590 87.689  4.5967 -1.734070      5.078454  
1 1 1 6   22 9  o 107.354 1.6760 114.720 2.1150  112.981 3.1272  118.354 6.5340  106.221 1.4720 108.487 3.0114 -2.265785      3.351953  
1 1 1 6   22 10 o 51.946  1.5320 27.104  1.1181  27.685  2.1147  26.453  2.3727  52.548  2.0121 51.344  2.3106 1.203754       3.063918  
1 1 1 6   22 11 o 113.759 1.6984 129.987 2.6838  129.935 4.8401  130.052 6.0244  113.789 2.1268 113.730 2.6485 0.5873108E-01  3.396763  
1 1 1 6   22 12 o 96.636  2.7311 94.312  3.1629  93.828  4.7608  95.270  9.4236  96.620  2.4637 96.652  4.8750 -0.3163147E-01 5.462201  
1 1 1 6   22 13 o 28.518  1.3702 8.1181  0.5328  7.8288  0.9124  8.5244  1.2809  27.931  1.6332 29.105  2.2005 -1.173328      2.740360  
1 1 1 6   22 14 o 23.098  1.2788 5.3991  0.4139  6.2411  0.8281  4.5578  0.8273  24.920  1.6616 21.276  1.9443 3.643950       2.557603  
1 1 1 6   22 15 o 48.640  1.8410 24.015  1.2259  23.828  2.1352  24.268  2.8787  48.530  2.1999 48.750  2.9526 -0.2198105     3.682012  
1 1 1 6   22 16 o 36.087  1.8706 13.434  0.9151  13.970  1.5934  12.712  2.1496  37.083  2.1485 35.092  3.0629 1.990818       3.741270  
1 1 1 6   22 17 o 32.147  2.2474 10.782  1.0198  11.653  2.1392  9.9886  1.9489  33.374  3.2049 30.921  3.1514 2.453058       4.494776  
1 1 1 6   22 18 o 13.907  1.8486 2.0764  0.3160  1.9938  0.8702  2.1235  0.4962  13.387  3.2730 14.427  1.7196 -1.040154      3.697227  
1 1 1 6   22 19 f 16.831  2.0322 3.1159  0.4603  1.9998  0.8555  4.4156  0.9963  13.232  3.2516 20.430  2.4384 -7.197464      4.064323  
1 1 1 6   22 20 o 19.837  2.5166 4.5311  0.6321  5.6855  1.7297  3.8664  0.9960  20.981  4.2703 18.693  2.6641 2.287981       5.033210  
1 1 1 6   22 21 o 17.759  2.6370 4.1878  0.6247  4.4222  1.5245  4.0251  1.0584  17.166  4.4159 18.353  2.8836 -1.186756      5.274041  
1 1 1 6   22 22 o 13.230  2.6286 0.0000  0.0000  ?       ?       2.2183  0.6708  ?       ?      13.230  2.6286 ?              ?         
1 1 1 6   23 0  o 94.001  2.4226 87.243  2.9675  81.822  4.7289  96.377  7.9669  90.283  2.6189 97.719  4.0764 -7.436562      4.845200  
1 1 1 6   23 1  o 52.873  2.5845 28.083  1.9208  29.451  4.1589  26.909  3.5693  54.045  3.8476 51.701  3.4518 2.343491       5.169078  
1 1 1 6   23 2  f 70.816  2.2030 50.096  1.8714  51.427  5.6068  49.429  2.8088  71.405  3.9260 70.227  1.9998 1.178116       4.406031  
1 1 1 6   23 3  o 142.288 2.8604 204.830 5.6998  211.667 10.683  197.008 12.220  144.949 3.6850 139.628 4.3758 5.320847       5.720754  
1 1 1 6   23 4  o 35.544  2.2319 12.668  1.5866  12.668  1.5866  ?       ?       35.544  2.2319 ?       ?      ?              ?         
1 1 1 6   23 5  o 56.401  2.0208 31.777  1.3304  31.447  1.9612  32.473  4.1366  56.030  1.7501 56.773  3.6431 -0.7439041     4.041663  
1 1 1 6   23 6  o 60.743  2.2403 37.059  1.3447  37.015  1.8230  37.182  5.1246  60.803  1.4991 60.683  4.2224 0.1195412      4.480638  
1 1 1 6   23 7  o 47.253  1.9069 22.483  1.0416  22.603  1.5333  22.230  3.2479  47.509  1.6137 46.996  3.4555 0.5132446      3.813718  
1 1 1 6   23 8  f 87.605  2.2442 78.734  2.3600  81.996  3.6101  72.577  6.8158  90.440  1.9958 84.769  4.0202 5.670738       4.488379  
1 1 1 6   23 9  o 27.375  1.4326 7.5702  0.5181  7.7905  0.8634  7.2397  1.2952  27.891  1.5479 26.859  2.4111 1.032131       2.865211  
1 1 1 6   23 10 o 66.008  1.8182 43.986  1.5202  44.541  2.4069  43.035  4.1261  66.658  1.8054 65.359  3.1565 1.299065       3.636350  
1 1 1 6   23 11 o 84.349  2.3395 71.382  2.4896  70.390  3.8950  73.140  6.8996  83.722  2.3262 84.976  4.0597 -1.254204      4.678911  
1 1 1 6   23 12 o 76.388  1.9961 57.812  2.0169  53.944  3.2692  64.042  5.2652  73.240  2.2318 79.535  3.3100 -6.294731      3.992140  
1 1 1 6   23 13 o 88.178  2.3983 79.048  2.8893  79.115  5.0273  78.956  6.7941  88.436  2.8423 87.921  3.8638 0.5151901      4.796605  
1 1 1 6   23 14 o 41.483  2.0302 17.573  1.1729  18.206  2.1607  16.822  2.5654  42.378  2.5493 40.589  3.1603 1.789646       4.060380  
1 1 1 6   23 15 o 7.1035  1.3684 0.5275  0.1407  0.5822  0.2485  0.4562  0.3241  7.4511  1.7040 6.7558  2.1415 0.6953726      2.736718  
1 1 1 6   23 16 f 15.331  1.1237 2.3378  0.2393  3.0857  0.5468  1.7558  0.4255  17.480  1.5641 13.181  1.6139 4.298472       2.247475  
1 1 1 6   23 17 o 22.315  1.4747 4.9665  0.4369  4.4403  0.7053  5.8229  1.1480  20.899  1.6874 23.730  2.4190 -2.830256      2.949362  
1 1 1 6   23 18 o 28.076  2.1622 8.4264  0.8037  8.6674  2.0283  8.2682  1.3313  28.017  3.6198 28.135  2.3658 -0.1182175     4.324407  
1 1 1 6   23 19 o 8.6322  1.8410 0.7948  0.2600  0.4189  0.5393  1.1446  0.5019  7.1022  2.7156 10.162  2.4866 -3.059824      3.682028  
1 1 1 6   23 20 o 16.683  2.0963 3.1274  0.4509  3.9327  1.2002  2.6428  0.7222  17.839  3.4885 15.527  2.3257 2.311769       4.192688  
1 1 1 6   23 21 o 10.474  2.1150 1.3941  0.3079  1.3444  0.9698  1.4172  0.4511  9.8142  3.6704 11.134  2.1027 -1.319530      4.230035  
1 1 1 6   24 0  o 45.064  2.2584 20.396  1.3553  20.297  2.2573  20.544  3.3914  44.975  2.5095 45.153  3.7555 -0.1773491     4.516810  
1 1 1 6   24 1  o 122.908 2.3796 151.579 4.0990  146.736 7.5360  157.355 8.9874  120.815 3.1188 125.002 3.5949 -4.186684      4.759243  
1 1 1 6   24 2  o 48.450  2.0064 23.572  1.3741  23.285  2.6916  23.873  2.8073  48.151  2.7950 48.749  2.8794 -0.5981255     4.012866  
1 1 1 6   24 3  o 124.493 2.4310 156.084 4.2772  162.082 8.5364  150.060 8.5724  126.909 3.3632 122.077 3.5111 4.831688       4.861973  
1 1 1 6   24 4  o 95.174  2.4702 94.345  2.3739  98.190  3.2942  84.427  8.4974  99.014  1.6635 91.333  4.6519 7.681053       4.940374  
1 1 1 6   24 5  o 73.471  1.1315 54.271  1.0115  54.751  1.5448  53.360  2.9300  73.972  1.0442 72.970  2.0077 1.002518       2.262954  
1 1 1 6   24 6  o 59.409  1.8021 34.410  1.2270  32.731  1.7670  38.224  4.0144  57.173  1.5453 61.645  3.2561 -4.472271      3.604187  
1 1 1 6   24 7  o 78.665  1.4712 62.108  1.6279  63.101  3.0898  61.003  3.4407  79.343  1.9471 77.987  2.2060 1.356308       2.942367  
1 1 1 6   24 8  o 149.882 2.2848 226.771 4.8180  211.081 9.9380  241.536 9.3517  144.774 3.4322 154.990 3.0169 -10.21635      4.569664  
1 1 1 6   24 9  o 27.418  1.2511 7.3291  0.4639  6.3924  0.7650  8.7719  1.1783  25.262  1.5141 29.575  1.9922 -4.312595      2.502258  
1 1 1 6   24 10 o 45.250  1.4718 20.503  0.9146  20.235  1.5987  20.862  2.1374  44.926  1.7793 45.575  2.3450 -0.6483231     2.943587  
1 1 1 6   24 11 o 46.353  1.5020 21.546  0.9664  21.278  1.7325  21.885  2.1854  46.049  1.8812 46.657  2.3420 -0.6081696     3.003969  
1 1 1 6   24 12 f 17.106  1.4103 3.0077  0.3030  5.0414  0.6988  1.4506  0.5350  22.416  1.5587 11.797  2.3509 10.61937       2.820694  
1 1 1 6   24 13 o 16.201  1.4252 2.6548  0.3248  2.8796  0.6368  2.4208  0.6631  16.912  1.8827 15.491  2.1402 1.420973       2.850440  
1 1 1 6   24 14 o 62.417  2.8563 40.526  2.4005  40.561  4.0837  40.476  5.8238  62.876  3.2474 61.957  4.6998 0.9190941      5.712610  
1 1 1 6   24 15 o 31.513  1.7006 10.153  0.7048  10.250  1.1623  10.005  1.7903  31.833  1.8256 31.193  2.8698 0.6406670      3.401234  
1 1 1 6   24 16 o 43.417  2.4037 19.902  1.4459  20.442  2.6243  19.239  3.2200  44.339  2.9594 42.496  3.7885 1.842079       4.807355  
1 1 1 6   24 17 o 26.949  1.8292 7.5861  0.6826  7.5850  1.2244  7.5876  1.5427  27.083  2.2604 26.816  2.8765 0.2675972      3.658352  
1 1 1 6   24 18 o 9.5431  1.7697 0.9238  0.2134  1.2804  0.6581  0.7526  0.3158  10.710  2.9705 8.3759  1.9245 2.334563       3.539436  
1 1 1 6   24 19 o 11.225  1.7426 1.3795  0.2560  1.5333  0.6567  1.2813  0.4194  11.564  2.8533 10.887  2.0012 0.6775064      3.485106  
1 1 1 6   24 20 o 18.590  2.9937 4.7844  0.7240  5.0825  1.9758  4.6120  1.1426  17.366  5.2474 19.815  2.8832 -2.449381      5.987306  
1 1 1 6   24 21 o 6.6033  1.7171 0.4577  0.2190  0.2188  0.4260  0.7104  0.4506  5.5992  2.3217 7.6074  2.5306 -2.008174      3.434210  
1 1 1 6   25 0  o 15.537  1.5955 2.4232  0.3501  2.2631  0.6984  2.5842  0.7018  15.021  2.3247 16.054  2.1859 -1.033059      3.190990  
1 1 1 6   25 1  o 69.397  1.4947 48.237  1.3854  48.058  2.3171  48.502  3.4451  69.270  1.6725 69.524  2.4777 -0.2544403     2.989348  
1 1 1 6   25 2  f 136.218 2.5427 186.849 4.7636  187.126 11.025  186.639 8.3876  136.177 4.0482 136.259 3.0778 -0.8140564E-01 5.085324  
1 1 1 6   25 3  o 82.753  2.5669 69.367  2.2090  69.884  3.0728  68.045  7.8590  83.521  1.8395 81.984  4.7930 1.536453       5.133838  
1 1 1 6   25 4  o 69.833  3.1369 49.255  3.0868  48.839  5.8698  49.717  6.5104  69.556  4.2195 70.110  4.6430 -0.5537567     6.273851  
1 1 1 6   25 5  o 84.792  2.9821 72.995  3.0966  73.820  4.7627  71.462  8.8517  85.726  2.7779 83.858  5.2778 1.867996       5.964220  
1 1 1 6   25 6  o 99.776  2.4783 99.983  3.4776  105.703 7.5196  95.062  6.4695  102.385 3.6722 97.167  3.3291 5.218208       4.956592  
1 1 1 6   25 7  o 39.036  1.3975 15.029  0.7212  14.147  1.1702  16.445  1.8796  37.585  1.5567 40.487  2.3213 -2.901535      2.794944  
1 1 1 6   25 8  o 39.058  1.2476 15.219  0.6394  14.976  1.0410  15.606  1.6574  38.674  1.3458 39.441  2.1011 -0.7675591     2.495198  
1 1 1 6   25 9  o 77.469  1.5594 59.905  1.6227  58.410  2.7187  62.118  4.0254  76.329  1.7809 78.609  2.5604 -2.279716      3.118845  
1 1 1 6   25 10 o 65.207  1.9816 43.141  1.7163  44.509  2.8850  41.133  4.2366  66.581  2.1665 63.833  3.3185 2.748009       3.963107  
1 1 1 6   25 11 o 31.982  1.3457 10.282  0.5826  10.315  0.9969  10.236  1.4017  32.068  1.5544 31.896  2.1973 0.1712475      2.691498  
1 1 1 6   25 12 o 47.920  1.6876 22.994  1.0766  22.298  1.7789  24.061  2.7273  47.088  1.8889 48.751  2.7971 -1.663395      3.375152  
1 1 1 6   25 13 o 21.545  1.3438 4.6941  0.4000  4.8111  0.7179  4.5469  0.9032  21.870  1.6412 21.219  2.1282 0.6509972      2.687530  
1 1 1 6   25 14 o 11.765  1.2223 1.5026  0.1715  1.7345  0.2799  1.1355  0.4431  13.147  1.0646 10.384  2.2007 2.763244       2.444687  
1 1 1 6   25 15 o 35.443  1.6536 12.826  0.7970  12.738  1.3721  12.948  1.9016  35.419  1.9369 35.467  2.6808 -0.4743576E-01 3.307270  
1 1 1 6   25 16 o 7.0612  1.0980 0.5309  0.1097  0.7074  0.2075  0.3332  0.2325  8.3746  1.2391 5.7479  1.8131 2.626730       2.196090  
1 1 1 6   25 17 f 40.336  2.9971 18.530  1.6933  19.155  3.1996  17.829  3.5968  41.476  3.8572 39.195  4.5883 2.280975       5.994140  
1 1 1 6   25 18 o 36.165  5.6417 21.964  2.7332  24.909  6.7856  19.978  4.5767  34.577  9.5171 37.753  6.0613 -3.176086      11.28335  
1 1 1 6   25 19 o 22.569  2.1560 5.5565  0.6504  7.8195  1.7395  4.2049  1.0389  25.711  3.3827 19.426  2.6740 6.285200       4.311983  
1 1 1 6   25 20 o 9.6932  2.1168 1.1633  0.3079  1.2512  0.8042  1.1087  0.4990  9.7730  3.3778 9.6133  2.5522 0.1596203      4.233579  
1 1 1 6   25 21 o 10.303  2.7276 1.8926  0.5630  2.2254  1.0227  1.4850  1.2527  11.428  3.8126 9.1776  3.9016 2.250023       5.455134  
1 1 1 6   26 0  o 60.267  2.5399 36.587  2.1633  35.177  4.3372  37.989  4.3162  59.100  3.6694 61.435  3.5128 -2.335121      5.079741  
1 1 1 6   26 1  o 61.050  1.9267 37.381  1.6376  37.059  2.9636  37.779  3.6599  60.781  2.4379 61.320  2.9843 -0.5390930     3.853475  
1 1 1 6   26 2  o 58.029  2.8140 34.022  2.2887  33.164  4.9141  34.770  4.2838  57.303  4.2878 58.754  3.6455 -1.450951      5.628063  
1 1 1 6   26 3  o 47.263  2.0436 22.531  1.3325  21.763  3.0196  23.138  2.3848  46.509  3.2463 48.017  2.4833 -1.507862      4.087161  
1 1 1 6   26 4  o 26.408  2.1366 7.0063  0.7814  7.0688  1.7764  6.9572  1.3950  26.496  3.3522 26.320  2.6502 0.1762486      4.273236  
1 1 1 6   26 5  o 110.601 2.4431 123.216 3.8195  123.278 7.5055  123.152 7.7775  110.644 3.3917 110.558 3.5174 0.8577728E-01  4.886281  
1 1 1 6   26 6  o 31.254  1.8508 9.2151  0.6812  8.1552  0.9813  11.621  2.2274  28.531  1.7198 33.976  3.2779 -5.445147      3.701629  
1 1 1 6   26 7  o 89.191  2.2423 78.790  1.8677  77.501  2.4654  82.816  7.7030  87.972  1.4013 90.409  4.2601 -2.437172      4.484615  
1 1 1 6   26 8  o 108.766 1.8619 118.872 2.7590  118.424 4.7642  119.488 6.5553  108.614 2.1932 108.917 3.0093 -0.3031998     3.723702  
1 1 1 6   26 9  o 15.312  1.2868 2.3435  0.2511  2.3227  0.3969  2.3791  0.6833  15.230  1.3030 15.393  2.2194 -0.1633434     2.573675  
1 1 1 6   26 10 o 30.162  1.2609 9.1512  0.5344  9.4489  1.0152  8.8203  1.1283  30.689  1.6540 29.635  1.9037 1.054152       2.521877  
1 1 1 6   26 11 o 66.879  2.7112 45.581  2.4250  45.213  4.0650  46.124  6.0106  66.800  3.0426 66.957  4.4884 -0.1567917     5.422474  
1 1 1 6   26 12 o 52.220  2.0219 27.789  1.4606  28.248  2.6235  27.213  3.2950  52.813  2.4838 51.626  3.1912 1.187328       4.043882  
1 1 1 6   26 13 o 26.638  1.3819 7.1434  0.4691  7.0719  0.7421  7.2664  1.2753  26.523  1.3989 26.753  2.3836 -0.2295952     2.763745  
1 1 1 6   26 14 o 27.815  1.2581 7.8510  0.4867  8.1154  0.8918  7.5333  1.0714  28.366  1.5720 27.265  1.9648 1.101364       2.516264  
1 1 1 6   26 15 o 30.614  1.5307 9.6217  0.6531  10.168  1.2163  8.9885  1.4103  31.624  1.9231 29.604  2.3819 2.019842       3.061334  
1 1 1 6   26 16 o 20.470  1.7188 4.3827  0.4898  4.6883  0.9156  4.0312  1.0532  21.328  2.1465 19.612  2.6851 1.715435       3.437603  
1 1 1 6   26 17 o 7.6608  1.3002 0.6284  0.1395  0.7060  0.2825  0.5527  0.2755  8.1336  1.7853 7.1881  1.8907 0.9455109      2.600373  
1 1 1 6   26 18 f 27.834  4.1250 10.987  1.5302  11.163  3.7107  10.864  2.6042  25.993  6.9865 29.676  4.3876 -3.683512      8.249999  
1 1 1 6   26 19 o 13.787  2.0588 2.2762  0.3882  2.2188  0.8085  2.3292  0.7468  13.491  3.0653 14.083  2.7494 -0.5919514     4.117696  
1 1 1 6   26 20 o 10.320  2.2878 1.4372  0.3535  1.6471  0.9767  1.3181  0.5541  10.415  3.7102 10.226  2.6779 0.1896524      4.575628  
1 1 1 6   27 0  o 55.611  2.2915 31.051  1.6594  30.814  2.6859  31.435  4.3418  55.411  2.4236 55.810  3.8897 -0.3988800     4.583024  
1 1 1 6   27 1  o 166.065 2.7990 277.896 6.5270  270.784 12.123  286.191 14.140  163.868 3.6989 168.262 4.2018 -4.393753      5.598008  
1 1 1 6   27 2  o 68.460  2.6135 48.007  2.2318  49.951  3.5203  44.639  6.0976  70.540  2.4952 66.380  4.5929 4.159752       5.226951  
1 1 1 6   27 3  o 21.751  1.6259 4.7168  0.4935  5.0613  1.1117  4.4417  0.8876  22.456  2.4753 21.047  2.1087 1.408684       3.251711  
1 1 1 6   27 4  f 59.078  2.2065 35.089  1.8337  34.818  3.4533  35.397  3.9098  58.855  2.9338 59.302  3.2965 -0.4470100     4.412942  
1 1 1 6   27 5  o 146.553 2.9820 216.980 6.1445  211.782 11.488  222.958 13.210  144.768 3.9679 148.338 4.4525 -3.570663      5.963974  
1 1 1 6   27 6  o 69.578  2.7319 50.089  2.3073  52.736  3.5762  45.275  6.5030  72.456  2.4679 66.701  4.8747 5.755074       5.463830  
1 1 1 6   27 7  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 6   27 8  o 66.531  2.1102 44.092  1.7151  42.998  2.6013  46.209  5.0340  65.468  1.9867 67.595  3.7236 -2.127403      4.220480  
1 1 1 6   27 9  o 64.348  2.0584 41.806  1.8110  41.772  3.1518  41.852  4.2569  64.409  2.4467 64.286  3.3109 0.1223679      4.116857  
1 1 1 6   27 10 o 5.5635  1.4980 0.2128  0.1351  0.2196  0.1887  0.1957  0.4757  4.8527  1.6375 6.2744  2.5090 -1.421710      2.996099  
1 1 1 6   27 11 o 29.923  1.4059 9.0891  0.5677  9.4119  0.9779  8.6424  1.3532  30.602  1.5978 29.244  2.3136 1.357828       2.811714  
1 1 1 6   27 12 o 36.126  1.5688 13.172  0.7806  12.960  1.3724  13.452  1.8101  35.843  1.9145 36.409  2.4858 -0.5659714     3.137568  
1 1 1 6   27 13 o 25.718  1.4083 6.7595  0.4864  7.0331  0.8336  6.3763  1.1676  26.411  1.5781 25.025  2.3329 1.385357       2.816554  
1 1 1 6   27 14 o 24.268  1.2947 5.8956  0.4093  5.6228  0.6555  6.3491  1.0897  23.609  1.3883 24.928  2.1857 -1.318560      2.589346  
1 1 1 6   27 15 f 33.255  1.9585 11.529  0.9185  10.534  1.7372  12.646  1.9488  31.754  2.7353 34.755  2.8036 -3.001081      3.916953  
1 1 1 6   27 16 o 12.886  1.3152 1.7120  0.2374  1.8119  0.4502  1.6007  0.5021  13.314  1.6907 12.458  2.0152 0.8564262      2.630493  
1 1 1 6   27 17 o 13.589  1.1956 1.9034  0.2294  2.0575  0.4693  1.7560  0.4489  14.134  1.6601 13.044  1.7209 1.090755       2.391101  
1 1 1 6   27 18 o 7.6940  1.4979 0.6410  0.1584  0.3264  0.5575  0.7658  0.2212  6.7464  2.7086 8.6416  1.2800 -1.895143      2.995808  
1 1 1 6   27 19 o 9.4350  2.0718 1.0589  0.2829  1.3250  0.7962  0.9123  0.4389  10.069  3.3639 8.8014  2.4194 1.267176       4.143588  
1 1 1 6   27 20 o 7.4916  1.8367 0.6783  0.2451  0.4208  0.4755  0.9523  0.5059  6.4034  2.5251 8.5798  2.6679 -2.176398      3.673444  
1 1 1 6   28 0  o 29.134  2.5778 8.6532  1.0439  6.8712  2.0962  10.421  2.0795  26.087  4.0177 32.181  3.2309 -6.094120      5.155647  
1 1 1 6   28 1  o 65.406  3.4848 43.611  3.1380  45.047  5.6078  41.786  7.1250  66.764  4.1997 64.048  5.5622 2.715416       6.969671  
1 1 1 6   28 2  o 89.253  1.5780 80.665  1.5930  81.923  2.3213  77.914  5.0774  90.465  1.2830 88.042  2.8835 2.423401       3.156093  
1 1 1 6   28 3  o 27.539  1.9423 7.6616  0.7483  7.1010  1.5877  8.1615  1.4154  26.568  2.9879 28.509  2.4823 -1.941343      3.884541  
1 1 1 6   28 4  o 118.947 2.8191 142.315 3.9931  140.706 5.9705  145.563 12.056  118.346 2.5225 119.547 5.0425 -1.201645      5.638197  
1 1 1 6   28 5  o 72.195  2.8325 53.160  1.8622  53.531  2.4546  51.997  7.7158  73.085  1.6793 71.305  5.4105 1.779991       5.665065  
1 1 1 6   28 6  o 77.015  4.4750 0.0000  0.0000  ?       ?       60.254  6.8928  ?       ?      77.015  4.4750 ?              ?         
1 1 1 6   28 7  o 91.215  2.4737 84.102  3.1889  80.242  6.3545  87.991  6.4013  89.095  3.5661 93.335  3.4292 -4.240471      4.947380  
1 1 1 6   28 8  o 58.734  1.8388 34.318  1.4263  32.690  2.3197  36.918  3.7036  57.037  2.0335 60.430  3.0644 -3.392422      3.677675  
1 1 1 6   28 9  o 40.698  1.4832 16.715  0.8201  16.982  1.4188  16.348  1.9436  41.125  1.7250 40.271  2.4132 0.8541527      2.966300  
1 1 1 6   28 10 o 26.746  1.3524 7.1732  0.5089  6.7131  0.9458  7.7090  1.1015  25.829  1.8309 27.663  1.9909 -1.833752      2.704834  
1 1 1 6   28 11 o 25.958  1.0855 6.7328  0.3817  6.5342  0.6474  7.0181  0.9302  25.516  1.2686 26.400  1.7618 -0.8838387     2.171038  
1 1 1 6   28 12 o 15.988  1.3204 2.5741  0.2791  2.5374  0.4592  2.6310  0.7115  15.877  1.4460 16.098  2.2097 -0.2207165     2.640799  
1 1 1 6   28 13 o 30.825  1.6101 9.7393  0.6506  9.9360  1.0729  9.4363  1.6531  31.350  1.7112 30.300  2.7278 1.050272       3.220137  
1 1 1 6   28 14 o 10.317  1.1359 1.0908  0.1566  1.0769  0.2734  1.1095  0.3666  10.335  1.3227 10.298  1.8469 0.3645611E-01  2.271714  
1 1 1 6   28 15 f 17.932  1.2698 3.2707  0.3197  3.0674  0.5884  3.5125  0.7000  17.345  1.6962 18.518  1.8901 -1.172764      2.539562  
1 1 1 6   28 16 o 22.684  1.6240 5.4138  0.5172  5.7626  0.9948  5.0362  1.0771  23.527  2.1141 21.840  2.4659 1.687466       3.248096  
1 1 1 6   28 17 o 10.486  1.3619 1.1568  0.1851  1.1086  0.3045  1.2314  0.4722  10.394  1.4647 10.578  2.2963 -0.1839762     2.723725  
1 1 1 6   28 18 o 12.752  1.5779 1.7888  0.2766  2.1574  0.6111  1.4840  0.5053  14.050  2.1747 11.454  2.2868 2.595586       3.155771  
1 1 1 6   28 19 o 6.1202  1.6132 0.3703  0.1797  0.3244  0.4926  0.3966  0.2828  6.2327  2.5280 6.0076  2.0049 0.2250504      3.226462  
1 1 1 6   29 0  o 70.328  3.3430 50.389  3.3123  54.290  6.5360  46.382  6.7158  73.155  4.4672 67.502  4.9746 5.652802       6.685996  
1 1 1 6   29 1  o 53.304  2.4538 28.748  1.8408  32.157  3.6984  25.370  3.6651  56.485  3.2738 50.124  3.6561 6.361626       4.907621  
1 1 1 6   29 2  o 108.652 2.6001 118.390 3.9188  111.853 6.9293  126.900 9.0198  105.334 3.2892 111.970 4.0278 -6.636703      5.200167  
1 1 1 6   29 3  o 79.773  2.4866 62.619  2.4090  59.164  3.6057  69.574  7.2584  76.753  2.3489 82.792  4.3835 -6.038666      4.973173  
1 1 1 6   29 4  o 107.880 4.1201 120.186 5.9122  122.971 9.9492  116.107 14.571  109.995 4.5225 105.764 6.8883 4.231728       8.240272  
1 1 1 6   29 5  o 114.186 3.2531 133.359 4.7454  135.813 7.6021  129.281 12.628  116.052 3.2753 112.320 5.6217 3.732391       6.506197  
1 1 1 6   29 6  o 70.420  2.2321 50.067  2.2143  50.131  4.2167  49.997  4.6628  70.501  2.9905 70.339  3.3145 0.1622925      4.464201  
1 1 1 6   29 7  o 60.760  3.3664 38.590  2.5352  35.586  6.9426  40.318  3.9935  58.407  5.9433 63.112  3.1638 -4.704723      6.732897  
1 1 1 6   29 8  o 62.695  2.1780 39.196  1.3515  38.497  1.8261  41.187  5.2008  61.952  1.4738 63.438  4.0991 -1.486237      4.355969  
1 1 1 6   29 9  o 44.927  1.5285 20.321  0.9083  20.181  1.4989  20.537  2.3052  44.808  1.6726 45.046  2.5587 -0.2385063     3.056906  
1 1 1 6   29 10 o 37.046  1.6521 13.886  0.7992  13.880  1.3017  13.896  2.0706  37.132  1.7528 36.961  2.8010 0.1703758      3.304196  
1 1 1 6   29 11 o 42.307  1.8245 18.106  1.0560  17.301  1.8162  19.224  2.5227  41.303  2.1986 43.310  2.9124 -2.007462      3.649089  
1 1 1 6   29 12 o 44.410  2.0703 20.218  1.2877  19.124  2.3495  21.545  2.8493  43.175  2.7210 45.646  3.1211 -2.470665      4.140650  
1 1 1 6   29 13 o 38.920  1.9938 15.781  1.0236  16.123  1.7047  15.267  2.5617  39.738  2.1450 38.103  3.3616 1.634937       3.987644  
1 1 1 6   29 14 o 11.528  1.3585 1.3482  0.1943  1.2505  0.3031  1.5225  0.5412  11.116  1.3632 11.940  2.3502 -0.8237553     2.716969  
1 1 1 6   29 15 o 28.988  2.0057 9.0062  0.7931  9.3142  1.3989  8.6029  1.8315  29.850  2.3432 28.126  3.2558 1.724400       4.011355  
1 1 1 6   29 16 o 22.757  1.5884 5.4941  0.5069  6.0003  0.9848  4.9572  1.0446  23.940  2.0568 21.574  2.4211 2.365990       3.176841  
1 1 1 6   29 17 o 8.2029  1.3454 0.7275  0.1486  0.6767  0.2532  0.7996  0.3599  7.9212  1.6524 8.4847  2.1236 -0.5635858     2.690741  
1 1 1 6   29 18 o 21.684  2.8295 6.5012  0.8241  6.8740  1.5031  6.0486  1.8244  23.545  3.1921 19.823  4.6727 3.722353       5.658907  
1 1 1 6   29 19 f 11.156  1.7438 1.5324  0.2666  1.6302  0.5752  1.4478  0.4969  11.393  2.5834 10.918  2.3429 0.4749470      3.487536  
1 1 1 6   30 0  o 140.268 3.6190 200.967 6.8985  201.479 11.899  200.261 16.415  140.941 4.2214 139.595 5.8794 1.346329       7.237956  
1 1 1 6   30 1  o 48.466  1.8900 23.808  1.1851  24.405  1.9255  22.852  3.0821  49.327  1.9518 47.606  3.2371 1.720943       3.780022  
1 1 1 6   30 2  o 34.914  2.1623 12.282  1.0666  12.160  2.1806  12.398  2.0880  34.738  3.1386 35.089  2.9753 -0.3509140     4.324693  
1 1 1 6   30 3  o 59.147  2.6459 35.555  2.1807  37.424  4.0487  33.374  4.7262  60.909  3.3236 57.385  4.1180 3.523540       5.291882  
1 1 1 6   30 4  o 47.576  2.4860 23.438  1.5125  20.693  3.8918  25.183  2.4741  45.108  4.3139 50.043  2.4719 -4.935474      4.971954  
1 1 1 6   30 5  o 58.146  2.4006 34.257  1.9729  35.014  3.9049  33.484  3.9875  58.812  3.3198 57.480  3.4685 1.331680       4.801270  
1 1 1 6   30 6  o 22.281  1.9662 5.0410  0.5500  4.9191  1.5114  5.1108  0.8647  22.010  3.4335 22.553  1.9169 -0.5431957     3.932394  
1 1 1 6   30 7  o 60.739  3.7670 38.477  3.1468  37.607  7.1973  39.153  5.5917  59.801  6.0176 61.676  4.5331 -1.874409      7.533981  
1 1 1 6   30 8  o 117.825 3.9612 147.775 6.5356  136.812 13.737  157.724 12.467  113.051 6.0756 122.599 5.0844 -9.548164      7.922364  
1 1 1 6   30 9  o 29.177  1.2095 8.4587  0.4930  7.2840  0.8799  9.9555  1.1212  26.910  1.6349 31.443  1.7829 -4.532892      2.418982  
1 1 1 6   30 10 o 36.563  1.8510 13.495  0.9260  12.738  1.5879  14.554  2.2215  35.438  2.2404 37.688  2.9472 -2.249790      3.702070  
1 1 1 6   30 11 o 26.002  1.2037 6.7902  0.4401  6.1804  0.8134  7.5092  0.9591  24.745  1.6435 27.258  1.7592 -2.512503      2.407493  
1 1 1 6   30 12 o 31.388  1.5539 10.056  0.6507  9.9723  1.0870  10.181  1.6209  31.358  1.7332 31.418  2.5796 -0.6051826E-01 3.107803  
1 1 1 6   30 13 o 42.175  2.3802 18.836  1.3225  18.282  2.1679  19.702  3.3913  41.933  2.5850 42.418  3.9975 -0.4852753     4.760463  
1 1 1 6   30 14 o 6.8511  1.2475 0.4928  0.1244  0.6772  0.2629  0.3271  0.2363  7.9975  1.6954 5.7048  1.8305 2.292777       2.495018  
1 1 1 6   30 15 o 34.199  2.7425 13.435  1.3182  13.856  2.5235  12.976  2.7597  35.066  3.5982 33.332  4.1397 1.733906       5.484930  
1 1 1 6   30 16 o 21.833  1.6838 5.0801  0.5106  4.6330  0.9006  5.6653  1.1788  20.876  2.1571 22.791  2.5862 -1.914877      3.367691  
1 1 1 6   30 17 o 11.558  1.5672 1.4662  0.2404  1.1968  0.4092  1.8501  0.5829  10.367  2.0462 12.750  2.3743 -2.382371      3.134345  
1 1 1 6   30 18 f 6.7019  1.1761 0.5002  0.1227  0.7377  0.2323  0.2347  0.2598  8.3553  1.3904 5.0484  1.8974 3.306818       2.352293  
1 1 1 6   31 0  o 29.181  2.2099 8.5463  0.9040  10.425  1.9589  6.9362  1.6788  32.150  3.0465 26.213  3.2022 5.937683       4.419853  
1 1 1 6   31 1  o 52.086  2.4296 27.425  1.7888  26.337  3.4948  28.565  3.6643  51.031  3.4242 53.141  3.4477 -2.110985      4.859221  
1 1 1 6   31 2  o 50.800  2.1708 26.511  1.5213  31.910  2.9575  20.792  3.1325  56.285  2.6273 45.314  3.4565 10.97036       4.341613  
1 1 1 6   31 3  o 43.072  2.5118 18.898  1.4224  18.472  3.6083  19.175  2.3480  42.537  4.2414 43.606  2.6923 -1.068966      5.023687  
1 1 1 6   31 4  o 41.561  2.8643 17.710  1.6731  15.675  3.3738  19.713  3.3190  39.125  4.3116 43.997  3.7718 -4.871925      5.728561  
1 1 1 6   31 5  o 82.525  2.8756 69.248  3.3376  78.048  7.2633  61.767  6.1751  87.304  4.1598 77.746  3.9713 9.557175       5.751104  
1 1 1 6   31 6  o 25.462  2.0670 6.6370  0.6623  6.3208  1.7970  6.8216  1.0490  24.889  3.6100 26.036  2.0145 -1.146772      4.134054  
1 1 1 6   31 7  o 9.7766  1.4626 0.9958  0.1996  0.7619  0.4078  1.2199  0.3909  8.5431  2.3251 11.010  1.7751 -2.467116      2.925243  
1 1 1 6   31 8  o 24.599  1.7546 5.9877  0.5850  7.0455  1.4708  5.2891  0.9713  26.314  2.7947 22.883  2.1222 3.431335       3.509149  
1 1 1 6   31 9  o 16.114  1.6989 2.5897  0.3727  2.9634  0.9204  2.3353  0.6263  17.037  2.7010 15.190  2.0616 1.847910       3.397894  
1 1 1 6   31 10 o 80.151  3.7106 72.721  3.7408  81.961  6.2289  58.827  9.3652  88.675  3.5122 71.626  6.5376 17.04913       7.421289  
1 1 1 6   31 11 o 32.907  1.7046 10.981  0.7492  10.421  1.2378  11.839  1.8983  32.009  1.9335 33.804  2.8078 -1.794430      3.409150  
1 1 1 6   31 12 o 45.654  2.8759 22.834  1.6817  23.449  2.7330  21.850  4.3719  47.382  2.8841 43.925  4.9765 3.456192       5.751822  
1 1 1 6   31 13 o 7.6595  1.2818 0.6288  0.1341  0.6878  0.2310  0.5470  0.3198  8.1100  1.4789 7.2091  2.0941 0.9009051      2.563644  
1 1 1 6   31 14 o 42.240  3.5151 21.837  2.0961  22.580  4.1387  21.075  4.2472  43.252  4.7844 41.227  5.1510 2.025475       7.030150  
1 1 1 6   31 15 o 6.9329  1.3763 0.4972  0.1348  0.3916  0.2229  0.6589  0.3414  6.0766  1.7429 7.7892  2.1306 -1.712576      2.752684  
1 1 1 6   31 16 o 7.7763  1.3662 0.6417  0.1337  0.5992  0.2000  0.7274  0.4031  7.5088  1.3836 8.0439  2.3561 -0.5351262     2.732318  
1 1 1 6   31 17 o 5.6839  1.2958 0.3432  0.1179  0.3776  0.2007  0.2942  0.2859  5.8631  1.6449 5.5048  2.0028 0.3582869      2.591686  
1 1 1 6   31 18 o 12.681  1.6594 1.9344  0.2856  1.9611  0.5203  1.9020  0.6330  13.137  1.9803 12.225  2.6632 0.9123764      3.318740  
1 1 1 6   32 0  o 29.575  2.3031 8.8593  0.9608  8.6610  1.8333  9.0777  2.0188  29.242  3.1347 29.907  3.3750 -0.6651039     4.606200  
1 1 1 6   32 1  o 35.589  2.4927 12.831  1.2106  13.170  2.8808  12.585  2.0882  35.907  4.0114 35.270  2.9602 0.6368065      4.985445  
1 1 1 6   32 2  o 18.215  1.6171 3.3446  0.4160  3.4788  0.8227  3.2074  0.8417  18.589  2.2129 17.841  2.3587 0.7478542      3.234267  
1 1 1 6   32 3  o 111.787 3.4258 128.544 5.3846  120.257 9.9789  138.256 11.695  108.054 4.6175 115.520 5.0620 -7.466057      6.851673  
1 1 1 6   32 4  o 40.727  3.1812 15.054  1.5100  23.893  5.2879  11.521  2.1135  47.766  5.5352 33.688  3.1369 14.07802       6.362321  
1 1 1 6   32 5  o 48.668  3.0772 24.926  1.8625  23.092  5.0717  25.990  2.9435  46.762  5.4228 50.574  2.9101 -3.811676      6.154334  
1 1 1 6   32 6  o 30.961  2.3279 9.7829  0.9853  9.9463  2.3254  9.6628  1.7097  31.084  3.7405 30.837  2.7721 0.2471676      4.655744  
1 1 1 6   32 7  o 17.932  1.5901 3.2327  0.3735  3.3517  0.9734  3.1587  0.6059  18.154  2.6810 17.711  1.7105 0.4424419      3.180195  
1 1 1 6   32 8  o 7.9013  1.6388 0.6364  0.1924  0.7657  0.4394  0.5357  0.3424  8.5652  2.4440 7.2374  2.1838 1.327821       3.277570  
1 1 1 6   32 9  o 11.483  1.3554 1.2782  0.2092  1.6816  0.5489  1.0298  0.3380  12.867  2.1329 10.100  1.6732 2.767589       2.710854  
1 1 1 6   32 10 o 20.162  2.0042 4.3321  0.5163  3.9175  1.2630  4.6188  0.8732  19.034  3.4440 21.290  2.0508 -2.255461      4.008349  
1 1 1 6   32 11 o 27.607  1.8496 6.6115  0.5928  4.4034  0.8174  12.440  2.1576  20.783  1.9665 34.431  3.1333 -13.64769      3.699239  
1 1 1 6   32 12 o 11.977  1.3211 1.5188  0.1809  1.5740  0.2738  1.4112  0.5335  12.496  1.0954 11.459  2.4045 1.036685       2.642224  
1 1 1 6   32 13 o 28.021  2.1073 8.5423  0.7999  9.1474  1.4160  7.7569  1.8382  29.525  2.3980 26.518  3.4659 3.007015       4.214634  
1 1 1 6   32 14 o 5.4393  1.1146 0.3032  0.0860  0.2822  0.1385  0.3375  0.2265  5.1644  1.3327 5.7142  1.7870 -0.5497775     2.229203  
1 1 1 6   32 15 o 8.5113  1.3562 0.8063  0.1570  0.9449  0.2644  0.6039  0.3864  9.5822  1.3796 7.4404  2.3353 2.141822       2.712401  
1 1 1 6   32 16 o 11.819  1.4750 1.5701  0.2330  1.7452  0.4255  1.3582  0.5149  12.833  1.6578 10.804  2.4401 2.028991       2.949979  
1 1 1 6   32 17 o 8.0180  1.4908 0.7536  0.1655  0.7502  0.2722  0.7589  0.4220  8.1596  1.7214 7.8764  2.4344 0.2832193      2.981546  
1 1 1 6   33 0  o 68.216  2.1701 47.122  2.0067  46.552  3.4282  47.927  4.8397  67.883  2.5251 68.549  3.5301 -0.6655502     4.340245  
1 1 1 6   33 1  o 85.688  2.1367 74.552  2.5879  70.955  5.1205  78.227  5.2322  83.580  3.0632 87.796  2.9798 -4.215195      4.273454  
1 1 1 6   33 2  o 46.855  3.5813 23.005  2.3632  22.573  4.9467  23.400  4.5248  46.317  5.3401 47.394  4.7736 -1.077267      7.162687  
1 1 1 6   33 3  o 90.988  3.5025 86.595  4.4485  84.041  8.0825  89.722  9.8941  89.875  4.4965 92.102  5.3713 -2.227043      7.004931  
1 1 1 6   33 4  f 42.985  2.5140 18.854  1.5167  20.657  3.3399  17.355  2.7784  44.801  3.7275 41.170  3.3743 3.630608       5.027958  
1 1 1 6   33 5  o 84.154  3.3629 77.234  3.5485  86.363  5.8315  63.045  9.0637  91.891  3.1731 76.418  5.9303 15.47284       6.725876  
1 1 1 6   33 6  o 81.637  4.0594 73.206  4.2209  68.752  10.999  75.981  6.8496  77.915  7.0582 85.358  4.0122 -7.443588      8.118886  
1 1 1 6   33 7  o 6.8676  1.4242 0.4635  0.1556  0.2284  0.2951  0.7256  0.3290  5.4349  2.0261 8.3004  2.0020 -2.865494      2.848393  
1 1 1 6   33 8  o 15.116  1.4535 2.3287  0.3070  1.8500  0.5948  2.8393  0.6343  13.487  2.2052 16.745  1.8940 -3.258222      2.906923  
1 1 1 6   33 9  o 5.6451  1.3595 0.2963  0.1314  0.2238  0.2713  0.3645  0.2547  5.2722  1.9475 6.0180  1.8973 -0.7457433     2.718918  
1 1 1 6   33 10 o 13.313  1.1914 1.7984  0.2242  1.7480  0.4525  1.8479  0.4442  13.124  1.7241 13.502  1.6447 -0.3786783     2.382767  
1 1 1 6   33 11 o 25.386  2.1981 6.9606  0.7414  6.2486  1.7702  7.4736  1.2758  23.933  3.6982 26.839  2.3768 -2.905756      4.396138  
1 1 1 6   33 12 o 12.064  0.9879 1.4768  0.1645  1.4627  0.2915  1.4950  0.3777  12.022  1.2124 12.106  1.5600 -0.8453178E-01 1.975791  
1 1 1 6   33 13 o 18.638  1.4351 3.6142  0.3733  3.5092  0.6776  3.7430  0.8312  18.406  1.8407 18.870  2.2024 -0.4632740     2.870280  
1 1 1 6   33 14 o 18.582  1.8653 3.7515  0.4755  3.5110  0.8212  4.0822  1.1293  18.096  2.2690 19.067  2.9614 -0.9704990     3.730684  
1 1 1 6   33 15 o 9.9038  1.5197 1.0628  0.1912  0.9867  0.2976  1.1996  0.5349  9.7101  1.5326 10.097  2.6248 -0.3873644     3.039436  
1 1 1 6   33 16 o 8.4268  1.4945 0.6719  0.1419  0.4167  0.1926  1.3854  0.5385  6.1440  1.5631 10.710  2.5478 -4.565687      2.989084  
1 1 1 6   33 17 o 8.0953  2.0046 0.0000  0.0000  ?       ?       0.7824  0.3233  ?       ?      8.0953  2.0046 ?              ?         
1 1 1 6   34 0  o 16.701  2.8951 2.9805  0.6784  3.5494  1.4562  2.4842  1.2702  18.175  4.1031 15.227  4.0853 2.948210       5.790102  
1 1 1 6   34 1  o 54.411  3.5561 31.345  2.4770  31.789  3.9887  30.618  6.5360  55.614  3.5860 53.208  6.1420 2.406166       7.112206  
1 1 1 6   34 2  o 24.800  2.0364 6.2030  0.7077  5.3947  1.2815  7.2000  1.5806  23.028  2.7824 26.572  2.9742 -3.543392      4.072849  
1 1 1 6   34 3  o 18.825  1.8739 3.5990  0.4903  3.6429  1.1013  3.5638  0.8839  18.896  2.9142 18.754  2.3566 0.1416893      3.747758  
1 1 1 6   34 4  o 32.960  2.6674 11.371  1.1901  10.671  2.7903  11.892  2.0753  31.857  4.3795 34.063  3.0462 -2.206057      5.334723  
1 1 1 6   34 5  o 36.290  3.1322 13.849  1.4987  14.570  3.8480  13.389  2.4547  36.633  5.2521 35.946  3.4145 0.6876106      6.264452  
1 1 1 6   34 6  o 19.222  1.7458 3.7484  0.4450  3.8861  1.1310  3.6590  0.7338  19.435  2.9097 19.008  1.9301 0.4267635      3.491686  
1 1 1 6   34 7  o 19.086  1.6826 3.7596  0.4377  3.4399  1.0022  4.0075  0.7772  18.294  2.7391 19.878  1.9549 -1.584455      3.365164  
1 1 1 6   34 8  f 41.905  3.5360 19.661  2.0063  19.144  4.7176  20.043  3.4909  40.665  5.8006 43.145  4.0456 -2.479706      7.072004  
1 1 1 6   34 9  o 45.688  4.0603 24.598  2.5554  23.507  5.6903  25.486  4.6383  43.813  6.4938 47.563  4.8760 -3.749195      8.120614  
1 1 1 6   34 10 o 21.231  2.3741 4.9056  0.6376  4.8689  1.6338  4.9290  1.0458  20.674  4.0970 21.787  2.3999 -1.112822      4.748189  
1 1 1 6   34 11 o 6.4113  1.8245 0.0000  0.0000  ?       ?       0.4333  0.2452  ?       ?      6.4113  1.8245 ?              ?         
1 1 1 6   34 12 o 8.7271  1.6580 0.0000  0.0000  ?       ?       0.8066  0.2789  ?       ?      8.7271  1.6580 ?              ?         
1 1 1 6   34 13 o 15.746  1.3277 2.3279  0.2617  1.6735  0.3845  3.7222  0.8192  12.755  1.5074 18.737  2.1860 -5.981833      2.655353  
1 1 1 6   34 14 o 21.536  3.1389 5.9362  0.8411  4.4289  1.2838  8.8005  2.4395  18.869  3.5325 24.202  5.1897 -5.332443      6.277868  
1 1 1 6   34 15 o 15.583  1.7111 2.7848  0.3551  2.7472  0.6224  2.8347  0.8265  15.850  1.9634 15.315  2.8029 0.5355015      3.422124  
1 1 1 6   34 16 o 6.2316  2.1309 0.0000  0.0000  ?       ?       0.4393  0.3195  ?       ?      6.2316  2.1309 ?              ?         
1 1 1 6   35 0  o 14.375  1.8177 2.1692  0.3515  2.3790  0.6427  1.9159  0.7761  15.329  2.0962 13.421  2.9702 1.908073       3.635447  
1 1 1 6   35 1  o 18.721  2.5342 3.7214  0.6433  4.3233  1.3996  3.2094  1.1906  20.137  3.6056 17.304  3.5621 2.832836       5.068410  
1 1 1 6   35 2  o 41.138  4.4499 17.790  2.3780  27.858  6.6195  12.146  3.7113  49.485  6.6884 32.792  5.8712 16.69250       8.899791  
1 1 1 6   35 3  o 48.604  3.8001 26.377  2.1084  27.586  3.1619  23.957  6.3285  51.737  3.0557 45.471  6.9588 6.265549       7.600108  
1 1 1 6   35 4  o 11.834  1.0942 1.4089  0.1816  1.3728  0.3359  1.4515  0.3956  11.675  1.4384 11.992  1.6493 -0.3168564     2.188401  
1 1 1 6   35 5  o 46.338  2.5642 23.175  1.5922  28.013  2.9429  17.473  3.4689  52.188  2.8196 40.489  4.2838 11.69837       5.128418  
1 1 1 6   35 6  o 29.471  2.6032 7.6494  0.8340  14.063  3.3055  5.4850  1.1155  35.822  4.6137 23.119  2.4124 12.70354       5.206358  
1 1 1 6   35 7  o 18.721  1.8258 3.5733  0.4567  3.8062  1.1516  3.4202  0.7569  19.123  3.0109 18.319  2.0660 0.8044109      3.651563  
1 1 1 6   35 8  o 18.607  2.2144 3.6110  0.4888  4.0894  1.4504  3.3679  0.7373  19.084  3.9345 18.131  2.0333 0.9522152      4.428825  
1 1 1 6   35 9  o 10.791  1.6115 0.9734  0.1767  2.0650  0.7544  0.6395  0.2308  13.777  2.8351 7.8059  1.5330 5.970751       3.223067  
1 1 1 6   35 10 o 9.3460  1.5901 0.8871  0.1927  1.2456  0.5381  0.6871  0.3001  10.676  2.5513 8.0159  1.8987 2.660076       3.180289  
1 1 1 6   35 11 o 9.1070  2.1214 0.0000  0.0000  ?       ?       0.8989  0.3796  ?       ?      9.1070  2.1214 ?              ?         
1 1 1 6   35 12 o 22.471  2.9870 0.0000  0.0000  ?       ?       5.5897  1.3424  ?       ?      22.471  2.9870 ?              ?         
1 1 1 6   35 13 o 22.864  3.6166 0.0000  0.0000  ?       ?       6.3892  1.6538  ?       ?      22.864  3.6166 ?              ?         
1 1 1 6   35 14 o 10.832  1.3010 1.2576  0.1748  1.1862  0.2752  1.3820  0.4794  10.689  1.2871 10.975  2.2613 -0.2855358     2.601922  
1 1 1 6   35 15 o 5.3374  2.0041 0.0000  0.0000  ?       ?       0.2751  0.2897  ?       ?      5.3374  2.0041 ?              ?         
1 1 1 6   36 0  o 29.609  3.2800 9.4217  1.3730  9.2727  2.7669  9.5685  2.7253  29.342  4.7149 29.875  4.5612 -0.5329132     6.560069  
1 1 1 6   36 1  o 8.7732  1.4432 0.8008  0.1745  0.6508  0.3139  0.9884  0.3929  7.8616  1.9927 9.6847  2.0881 -1.823066      2.886387  
1 1 1 6   36 2  o 23.195  2.2271 5.3681  0.6556  6.3914  1.8750  4.8179  1.0081  24.650  3.8033 21.741  2.3185 2.908665       4.454296  
1 1 1 6   36 3  o 22.505  2.4600 5.1437  0.6723  6.2722  1.9745  4.5611  1.0194  23.895  4.2871 21.115  2.4139 2.780041       4.919965  
1 1 1 6   36 4  o 30.941  2.8382 10.333  1.2158  9.8265  2.6903  10.750  2.2184  29.978  4.4872 31.905  3.4766 -1.926983      5.676397  
1 1 1 6   36 5  o 23.109  2.6525 5.8529  0.8218  4.6194  1.7113  6.9925  1.5811  20.314  4.3393 25.903  3.0519 -5.589149      5.305025  
1 1 1 6   36 6  o 28.762  3.4591 9.4468  1.2854  9.1061  3.1428  9.6826  2.1751  27.418  5.9002 30.106  3.6124 -2.687748      6.918209  
1 1 1 6   36 7  o 12.574  1.3266 1.5149  0.2088  2.0115  0.6298  1.2685  0.3124  13.956  2.2565 11.193  1.3957 2.762893       2.653225  
1 1 1 6   36 8  o 20.821  2.2930 4.7072  0.6229  4.6992  1.5129  4.7128  1.0589  20.393  3.8501 21.250  2.4915 -0.8569298     4.585953  
1 1 1 6   36 9  o 6.5539  1.4454 0.4436  0.1487  0.4077  0.3133  0.4760  0.2831  6.3843  2.1102 6.7236  1.9759 -0.3393054     2.890886  
1 1 1 6   36 10 o 24.857  3.0532 0.0000  0.0000  ?       ?       6.7704  1.5179  ?       ?      24.857  3.0532 ?              ?         
1 1 1 6   36 11 o 27.568  5.7656 0.0000  0.0000  ?       ?       10.725  3.0759  ?       ?      27.568  5.7656 ?              ?         
1 1 1 6   36 12 o 8.4409  2.1442 0.0000  0.0000  ?       ?       0.7946  0.3628  ?       ?      8.4409  2.1442 ?              ?         
1 1 1 6   36 13 o 11.799  2.7560 0.0000  0.0000  ?       ?       1.6747  0.6393  ?       ?      11.799  2.7560 ?              ?         
1 1 1 6   36 14 o 14.433  4.2754 0.0000  0.0000  ?       ?       3.4234  1.3205  ?       ?      14.433  4.2754 ?              ?         
1 1 1 6   36 15 o 6.6845  1.8321 0.0000  0.0000  ?       ?       0.5262  0.2521  ?       ?      6.6845  1.8321 ?              ?         
1 1 1 6   37 0  o 30.049  2.7086 10.618  0.9589  14.922  1.7693  5.5245  2.0937  38.151  2.3189 21.947  4.8957 16.20328       5.417119  
1 1 1 6   37 1  o 27.976  2.6047 8.2801  1.0243  9.7370  2.1981  7.0085  1.9183  30.295  3.6278 25.656  3.7384 4.638353       5.209300  
1 1 1 6   37 2  o 24.562  2.4076 6.2793  0.8145  6.9034  1.9248  5.8215  1.4119  25.466  3.7791 23.657  2.9841 1.809376       4.815216  
1 1 1 6   37 3  o 22.580  2.3548 5.1687  0.6841  6.2186  1.9137  4.5847  1.0647  24.061  3.9768 21.099  2.5230 2.961580       4.709648  
1 1 1 6   37 4  o 31.298  5.1450 10.478  1.4493  19.373  7.0592  8.1798  1.8236  34.815  9.7525 27.782  3.2821 7.032928       10.28994  
1 1 1 6   37 5  o 8.4139  1.2123 0.7369  0.1419  0.5618  0.2733  0.9260  0.2952  7.2771  1.8682 9.5506  1.5455 -2.273425      2.424613  
1 1 1 6   37 6  o 28.012  3.0837 8.7365  1.2053  10.505  2.7598  7.3656  2.1398  30.354  4.5460 25.670  4.1679 4.683928       6.167429  
1 1 1 6   37 7  o 27.756  4.0466 8.7078  1.1721  12.922  4.4389  7.1958  1.5926  29.616  7.4861 25.896  3.0751 3.720867       8.093106  
1 1 1 6   37 8  o 10.505  1.0707 1.0993  0.1550  1.3600  0.3747  0.9153  0.2645  11.525  1.6255 9.4842  1.3942 2.040920       2.141469  
1 1 1 6   37 9  o 18.019  4.2034 0.0000  0.0000  ?       ?       3.9791  1.4885  ?       ?      18.019  4.2034 ?              ?         
1 1 1 6   37 10 o 5.8487  1.8679 0.0000  0.0000  ?       ?       0.3532  0.2462  ?       ?      5.8487  1.8679 ?              ?         
1 1 1 6   37 11 o 5.4710  1.8699 0.0000  0.0000  ?       ?       0.2983  0.2460  ?       ?      5.4710  1.8699 ?              ?         
1 1 1 6   37 12 o 11.938  1.7306 0.0000  0.0000  ?       ?       1.5184  0.4132  ?       ?      11.938  1.7306 ?              ?         
1 1 1 6   37 13 o 6.7809  1.9353 0.0000  0.0000  ?       ?       0.5249  0.2755  ?       ?      6.7809  1.9353 ?              ?         
1 1 1 6   37 14 o 5.0275  1.6503 0.0000  0.0000  ?       ?       0.2760  0.1916  ?       ?      5.0275  1.6503 ?              ?         
1 1 1 6   38 0  o 12.977  2.4228 1.8266  0.4342  2.1367  1.0860  1.6201  0.7235  13.785  3.8132 12.169  2.9900 1.616210       4.845664  
1 1 1 6   38 1  o 17.950  2.5633 3.5844  0.6279  3.6568  1.2578  3.5122  1.2538  18.152  3.5922 17.747  3.6576 0.4052753      5.126609  
1 1 1 6   38 2  f 16.111  1.5783 2.6782  0.3595  2.7428  0.7327  2.6160  0.7058  16.298  2.2477 15.924  2.2163 0.3742819      3.156630  
1 1 1 6   38 3  o 20.860  2.4664 4.7211  0.6953  5.0908  1.6015  4.4374  1.2289  21.258  3.9133 20.461  3.0030 0.7972603      4.932776  
1 1 1 6   38 4  o 19.963  3.1093 4.3920  0.7734  5.7838  2.2482  3.6623  1.1789  21.721  5.2302 18.206  3.3641 3.514618       6.218674  
1 1 1 6   38 5  o 9.1704  1.3948 0.8997  0.1759  0.7674  0.3502  1.0332  0.3535  8.4565  2.0818 9.8844  1.8568 -1.427869      2.789574  
1 1 1 6   38 6  o 21.571  2.7757 5.2916  0.8099  5.7369  1.8654  4.9499  1.4313  21.922  4.4097 21.221  3.3723 0.7002487      5.551414  
1 1 1 6   38 7  o 13.354  3.1826 0.0000  0.0000  ?       ?       2.0274  0.8391  ?       ?      13.354  3.1826 ?              ?         
1 1 1 6   38 8  o 13.317  2.0346 0.0000  0.0000  ?       ?       1.8553  0.5419  ?       ?      13.317  2.0346 ?              ?         
1 1 1 6   38 9  o 4.6692  1.5935 0.0000  0.0000  ?       ?       0.2105  0.1786  ?       ?      4.6692  1.5935 ?              ?         
1 1 1 6   38 10 f 6.6218  2.1228 0.0000  0.0000  ?       ?       0.4713  0.3178  ?       ?      6.6218  2.1228 ?              ?         
1 1 1 6   38 11 o 19.793  3.6329 0.0000  0.0000  ?       ?       5.1034  1.3844  ?       ?      19.793  3.6329 ?              ?         
1 1 1 6   38 12 f 12.207  3.2692 0.0000  0.0000  ?       ?       2.0087  0.8143  ?       ?      12.207  3.2692 ?              ?         
1 1 1 6   38 13 o 4.7257  1.6727 0.0000  0.0000  ?       ?       0.2277  0.1982  ?       ?      4.7257  1.6727 ?              ?         
1 1 1 6   39 0  o 13.700  1.2380 1.9145  0.2393  2.1125  0.5028  1.7348  0.4566  14.374  1.7490 13.026  1.7526 1.348943       2.476008  
1 1 1 6   39 1  o 15.814  1.7374 2.5853  0.3808  2.8759  0.8856  2.3661  0.6682  16.520  2.6803 15.108  2.2114 1.412183       3.474816  
1 1 1 6   39 2  o 10.519  1.1571 1.1138  0.1690  0.9852  0.2962  1.2846  0.3937  9.8388  1.5054 11.199  1.7577 -1.360570      2.314194  
1 1 1 6   39 3  o 17.992  2.7687 3.6854  0.6704  4.5121  1.5890  3.0820  1.1598  19.577  4.1810 16.408  3.6309 3.169455       5.537493  
1 1 1 6   39 4  o 17.701  3.4656 3.7312  0.7903  4.6988  2.5110  3.2868  1.1533  18.434  5.9728 16.969  3.5167 1.465126       6.931194  
1 1 1 6   39 5  o 11.594  1.6836 0.0000  0.0000  ?       ?       1.3814  0.3904  ?       ?      11.594  1.6836 ?              ?         
1 1 1 6   39 6  o 14.625  1.7093 0.0000  0.0000  ?       ?       2.2081  0.5000  ?       ?      14.625  1.7093 ?              ?         
1 1 1 6   39 7  o 8.4891  2.8079 0.0000  0.0000  ?       ?       0.7752  0.5547  ?       ?      8.4891  2.8079 ?              ?         
1 1 1 6   39 8  o 15.601  2.8442 0.0000  0.0000  ?       ?       2.7897  0.8546  ?       ?      15.601  2.8442 ?              ?         
1 1 1 6   39 9  o 10.315  2.0419 0.0000  0.0000  ?       ?       1.1798  0.4063  ?       ?      10.315  2.0419 ?              ?         
1 1 1 6   39 10 o 13.052  4.9019 0.0000  0.0000  ?       ?       2.9727  1.7333  ?       ?      13.052  4.9019 ?              ?         
1 1 1 6   39 11 o 5.7891  1.8056 0.0000  0.0000  ?       ?       0.3713  0.2315  ?       ?      5.7891  1.8056 ?              ?         
1 1 1 6   39 12 o 8.9767  2.2592 0.0000  0.0000  ?       ?       0.9864  0.4056  ?       ?      8.9767  2.2592 ?              ?         
1 1 1 6   40 0  o 11.492  1.6361 1.3540  0.3760  1.3540  0.3760  ?       ?       11.492  1.6361 ?       ?      ?              ?         
1 1 1 6   40 1  o 2.9371  0.9879 0.0000  0.0000  ?       ?       0.0814  0.0687  ?       ?      2.9371  0.9879 ?              ?         
1 1 1 6   40 2  f 13.479  3.1180 0.0000  0.0000  ?       ?       2.0612  0.8245  ?       ?      13.479  3.1180 ?              ?         
1 1 1 6   40 3  o 13.869  2.4866 0.0000  0.0000  ?       ?       2.1030  0.6647  ?       ?      13.869  2.4866 ?              ?         
1 1 1 6   40 4  f 11.403  1.8941 0.0000  0.0000  ?       ?       1.3523  0.4320  ?       ?      11.403  1.8941 ?              ?         
1 1 1 6   40 5  o 12.888  2.5892 0.0000  0.0000  ?       ?       1.8461  0.6439  ?       ?      12.888  2.5892 ?              ?         
1 1 1 6   40 6  o 6.7072  1.7387 0.0000  0.0000  ?       ?       0.4873  0.2351  ?       ?      6.7072  1.7387 ?              ?         
1 1 1 6   40 7  o 12.042  1.9604 0.0000  0.0000  ?       ?       1.5455  0.4721  ?       ?      12.042  1.9604 ?              ?         
1 1 1 6   40 8  o 9.6677  2.1995 0.0000  0.0000  ?       ?       1.0612  0.4158  ?       ?      9.6677  2.1995 ?              ?         
1 1 1 6   40 9  f 13.771  3.9414 0.0000  0.0000  ?       ?       2.7292  1.1410  ?       ?      13.771  3.9414 ?              ?         
1 1 1 6   40 10 o 12.606  3.7341 0.0000  0.0000  ?       ?       2.4005  1.0072  ?       ?      12.606  3.7341 ?              ?         
1 1 1 6   40 11 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 6   41 0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 6   41 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 6   41 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 6   41 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 6   41 4  o 2.8932  0.9446 0.0000  0.0000  ?       ?       0.0819  0.0628  ?       ?      2.8932  0.9446 ?              ?         
1 1 1 6   41 5  o 10.870  1.6274 0.0000  0.0000  ?       ?       1.2363  0.3538  ?       ?      10.870  1.6274 ?              ?         
1 1 1 6   41 6  f 4.4720  1.5191 0.0000  0.0000  ?       ?       0.1972  0.1624  ?       ?      4.4720  1.5191 ?              ?         
1 1 1 6   41 7  f 10.499  2.2153 0.0000  0.0000  ?       ?       1.2620  0.4507  ?       ?      10.499  2.2153 ?              ?         
1 1 1 6   41 8  o 3.6325  1.4437 0.0000  0.0000  ?       ?       0.0834  0.1565  ?       ?      3.6325  1.4437 ?              ?         
1 1 1 6   41 9  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 6   41 10 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 6   42 0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 6   42 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 6   42 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 6   42 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 6   42 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 6   42 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 6   42 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 6   42 7  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 6   42 8  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 6   43 0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 6   43 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 6   43 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 6   43 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 6   43 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 6   43 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 6   43 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 6   44 0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 6   44 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 6   44 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 6   44 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 6   44 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 7   0  0  o 211.916 3.5596 443.682 9.1334  473.208 27.270  428.813 13.733  216.923 6.2973 206.909 3.3205 0.000000       0.000000  
1 1 1 7   0  1  o 17.145  1.9473 2.9536  0.4229  2.1488  0.6861  4.2464  1.1022  13.918  2.7720 20.371  2.7358 0.000000       0.000000  
1 1 1 7   0  2  o 48.376  2.7647 23.967  1.8461  22.832  3.9580  24.958  3.4597  47.187  4.2595 49.565  3.5259 0.000000       0.000000  
1 1 1 7   0  3  o 180.242 2.7058 325.503 6.8865  320.062 13.460  331.204 14.102  178.704 3.7696 181.780 3.8827 0.000000       0.000000  
1 1 1 7   0  4  o 98.347  2.0844 96.985  2.8917  99.668  5.9334  94.434  5.6408  99.673  2.9823 97.021  2.9128 0.000000       0.000000  
1 1 1 7   0  5  o 49.037  2.9517 24.823  1.8400  23.649  4.7602  25.564  2.9994  47.796  5.0813 50.278  3.0051 0.000000       0.000000  
1 1 1 7   0  6  o 65.285  3.2858 42.689  2.8249  46.504  7.2386  40.248  4.6329  67.480  5.4322 63.089  3.6982 0.000000       0.000000  
1 1 1 7   0  7  o 57.864  3.0494 34.073  2.3405  34.146  5.7346  34.023  3.9545  57.729  5.0401 58.000  3.4341 0.000000       0.000000  
1 1 1 7   0  8  o 84.626  3.2901 70.756  3.7013  64.240  6.0547  81.005  9.5222  79.831  3.8108 89.420  5.3645 0.000000       0.000000  
1 1 1 7   0  9  o 163.706 3.3377 270.190 7.6622  256.024 16.069  283.101 14.646  159.521 5.0479 167.891 4.3682 0.000000       0.000000  
1 1 1 7   0  10 o 198.590 2.5105 395.353 6.9239  397.608 15.543  393.542 12.486  199.038 3.9078 198.143 3.1526 0.000000       0.000000  
1 1 1 7   0  11 o 6.4636  2.2591 0.4476  0.3179  -0.3703 0.8421  0.9436  0.5106  4.6416  3.1507 8.2855  3.2383 0.000000       0.000000  
1 1 1 7   0  12 o 6.7140  2.3939 0.5502  0.2352  1.1451  0.7795  0.2932  0.3368  8.8424  4.0582 4.5856  2.5406 0.000000       0.000000  
1 1 1 7   0  13 o 57.906  2.7047 33.300  2.0892  38.601  5.3191  29.871  3.4406  61.512  4.3680 54.300  3.1911 0.000000       0.000000  
1 1 1 7   0  14 o 12.627  2.4864 1.8500  0.3322  2.0371  1.0368  1.7618  0.4888  12.305  4.5568 12.948  1.9914 0.000000       0.000000  
1 1 1 7   0  15 o 87.558  3.0096 77.668  3.7037  79.339  7.2736  75.933  7.5461  88.558  4.1259 86.558  4.3828 0.000000       0.000000  
1 1 1 7   0  16 o 34.202  1.8754 11.937  0.8708  11.946  2.0141  11.929  1.5341  34.119  2.9956 34.285  2.2573 0.000000       0.000000  
1 1 1 7   0  17 o 47.267  1.8810 22.805  1.2307  20.482  2.6090  24.879  2.3295  44.886  2.9318 49.649  2.3573 0.000000       0.000000  
1 1 1 7   0  18 o 13.697  2.6532 2.0753  0.6499  2.0753  0.6499  2.0753  0.6499  13.697  2.6532 13.697  2.6532 0.000000       0.000000  
1 1 1 7   0  19 o 56.743  3.2773 32.907  3.6933  32.907  3.6933  32.907  3.6933  56.743  3.2773 56.743  3.2773 0.000000       0.000000  
1 1 1 7   0  20 o 11.531  4.0527 1.7756  0.8459  1.7756  0.8459  1.7756  0.8459  11.531  4.0527 11.531  4.0527 0.000000       0.000000  
1 1 1 7   0  21 o 5.6398  2.9352 0.4784  0.4260  0.4784  0.4260  0.4784  0.4260  5.6398  2.9352 5.6398  2.9352 0.000000       0.000000  
1 1 1 7   0  22 o 34.911  3.6912 13.257  2.5261  13.257  2.5261  13.257  2.5261  34.911  3.6912 34.911  3.6912 0.000000       0.000000  
1 1 1 7   0  23 o 31.502  3.5935 11.059  2.2136  11.059  2.2136  11.059  2.2136  31.502  3.5935 31.502  3.5935 0.000000       0.000000  
1 1 1 7   0  24 o 6.1249  3.5287 0.6094  0.6817  0.6094  0.6817  0.6094  0.6817  6.1249  3.5287 6.1249  3.5287 0.000000       0.000000  
1 1 1 7   0  25 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 7   1  0  o 212.660 2.1927 451.719 6.5320  467.834 14.346  438.248 11.992  216.110 3.3191 209.210 2.8661 6.899521       4.385319  
1 1 1 7   1  1  f 108.422 2.0088 117.603 3.0753  120.395 6.3979  115.019 5.9217  109.656 2.9172 107.187 2.7623 2.469421       4.017557  
1 1 1 7   1  2  o 53.345  1.7590 28.641  1.2651  27.566  3.0380  29.409  2.1678  52.474  2.8947 54.215  1.9992 -1.741581      3.518013  
1 1 1 7   1  3  o 5.2698  1.5911 -0.0679 0.2146  -0.3852 0.5269  0.1502  0.3621  5.0381  2.3060 5.5015  2.1928 -0.4634066     3.182120  
1 1 1 7   1  4  o 39.183  1.9260 15.147  1.0124  16.548  2.5591  14.230  1.6750  40.655  3.1474 37.711  2.2208 2.943623       3.852023  
1 1 1 7   1  5  o 263.289 2.3315 693.306 8.3073  699.490 20.094  688.948 14.163  264.226 3.8024 262.352 2.6992 1.874146       4.662977  
1 1 1 7   1  6  o 364.109 2.0088 1326.58 10.340  1281.08 20.235  1374.13 21.144  357.730 2.8282 370.489 2.8535 -12.75946      4.017596  
1 1 1 7   1  7  o 146.874 2.8162 213.793 5.2725  225.746 14.521  206.979 8.2785  149.974 4.8411 143.774 2.8790 6.199326       5.632483  
1 1 1 7   1  8  o 51.680  2.1216 26.387  1.4760  28.750  3.6995  24.819  2.4557  53.567  3.4532 49.794  2.4658 3.772961       4.243217  
1 1 1 7   1  9  o 193.065 1.9072 373.195 5.2013  366.002 10.069  380.882 10.759  191.150 2.6338 194.980 2.7591 -3.830719      3.814356  
1 1 1 7   1  10 o 136.465 1.8584 186.818 3.5665  183.850 7.5532  189.473 6.7571  135.417 2.7889 137.512 2.4569 -2.094666      3.716743  
1 1 1 7   1  11 o 57.854  1.7742 33.769  1.4372  36.937  2.7641  30.339  2.9939  60.711  2.2764 54.997  2.7219 5.713776       3.548357  
1 1 1 7   1  12 o 66.561  1.4702 44.453  1.3728  45.073  2.5708  43.742  2.9457  67.071  1.9165 66.050  2.2299 1.020645       2.940310  
1 1 1 7   1  13 o 79.894  1.6584 63.488  1.7974  67.259  4.3886  60.871  3.0443  81.850  2.6809 77.938  1.9530 3.912025       3.316817  
1 1 1 7   1  14 o 43.878  1.2595 19.263  0.7788  19.733  1.6485  18.842  1.4762  44.382  1.8572 43.374  1.7017 1.007473       2.518952  
1 1 1 7   1  15 o 20.835  1.1369 4.3308  0.3333  5.0283  0.7119  3.7166  0.6267  22.407  1.5885 19.263  1.6268 3.143713       2.273740  
1 1 1 7   1  16 o 8.1458  1.7798 0.6579  0.2276  0.8037  0.4705  0.5214  0.4407  8.8403  2.5312 7.4513  2.5028 1.388997       3.559635  
1 1 1 7   1  17 o 25.864  1.1894 6.7599  0.4274  7.2596  0.7931  6.1761  0.9267  26.917  1.4733 24.812  1.8675 2.104675       2.378717  
1 1 1 7   1  18 o 95.540  3.3882 94.271  4.5774  92.257  9.0652  96.325  9.2462  94.507  4.7961 96.573  4.7872 -2.066879      6.776368  
1 1 1 7   1  19 o 15.288  1.3259 2.3361  0.2844  2.0623  0.5181  2.6691  0.6303  14.307  1.8106 16.268  1.9373 -1.960544      2.651715  
1 1 1 7   1  20 o 49.881  3.6597 26.967  2.4066  26.103  3.9543  28.311  6.1486  49.742  3.9749 50.021  6.1461 -0.2791176     7.319427  
1 1 1 7   1  21 o 30.729  2.0431 9.8390  0.8760  9.5482  1.5893  10.196  1.9518  30.343  2.6190 31.115  3.1365 -0.7719193     4.086137  
1 1 1 7   1  22 o 26.738  2.9164 8.3931  1.0010  9.4398  1.7626  7.0175  2.3164  29.649  2.9725 23.827  5.0184 5.821829       5.832728  
1 1 1 7   1  23 o 21.290  2.5701 4.9027  1.0943  4.9027  1.0943  ?       ?       21.290  2.5701 ?       ?      ?              ?         
1 1 1 7   1  24 o 11.459  2.5080 1.7430  0.4780  2.3946  0.9414  1.0708  0.9712  13.542  3.4621 9.3765  3.6297 4.165842       5.016064  
1 1 1 7   1  25 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 7   2  0  o 47.767  1.6415 22.921  1.1015  21.330  2.2933  24.391  2.1196  46.163  2.4839 49.370  2.1467 -3.206299      3.282992  
1 1 1 7   2  1  o 36.273  2.2705 13.105  1.0487  13.452  2.8683  12.905  1.6530  36.637  3.9145 35.910  2.3016 0.7262878      4.541024  
1 1 1 7   2  2  o 192.249 2.0646 372.119 5.4690  353.578 12.370  386.814 9.8032  187.902 3.2916 196.595 2.4932 -8.692886      4.129254  
1 1 1 7   2  3  o 85.549  1.6355 73.524  1.9656  68.074  4.0820  78.585  3.7911  82.475  2.4747 88.623  2.1389 -6.147469      3.270938  
1 1 1 7   2  4  o 52.309  1.9579 27.154  1.3290  28.375  3.5380  26.419  2.1285  53.231  3.3233 51.386  2.0711 1.845673       3.915818  
1 1 1 7   2  5  o 245.846 2.2228 606.696 7.4452  595.643 17.559  614.832 12.926  243.847 3.6004 247.846 2.6077 -3.998398      4.445529  
1 1 1 7   2  6  o 301.220 2.0660 910.803 8.5231  891.617 19.815  925.285 14.957  298.378 3.3204 304.061 2.4595 -5.682983      4.132062  
1 1 1 7   2  7  o 197.758 2.2757 392.145 6.3242  385.072 13.441  398.430 11.944  196.050 3.4280 199.465 2.9940 -3.415604      4.551362  
1 1 1 7   2  8  o 210.222 2.1087 443.058 6.2596  417.723 12.573  468.179 12.466  204.220 3.0783 216.223 2.8827 -12.00327      4.217303  
1 1 1 7   2  9  o 266.906 2.7815 710.284 10.084  686.278 17.156  744.516 24.464  261.625 3.2787 272.187 4.4940 -10.56140      5.562960  
1 1 1 7   2  10 o 113.647 1.5986 129.350 2.5686  127.018 5.0522  131.763 5.2250  112.606 2.2433 114.687 2.2780 -2.081184      3.197109  
1 1 1 7   2  11 o 43.212  1.1142 18.668  0.6800  17.864  1.3078  19.538  1.4164  42.245  1.5479 44.178  1.6030 -1.933247      2.228369  
1 1 1 7   2  12 o 108.968 1.8287 118.903 2.8005  123.243 6.0519  115.165 5.2125  110.792 2.7312 107.144 2.4325 3.647987       3.657373  
1 1 1 7   2  13 o 40.552  1.1944 16.432  0.6798  17.017  1.4790  15.934  1.2582  41.215  1.7943 39.890  1.5771 1.324360       2.388835  
1 1 1 7   2  14 o 105.029 1.8167 111.341 2.4680  108.024 6.4476  113.397 3.9984  103.670 3.1097 106.389 1.8792 -2.719223      3.633365  
1 1 1 7   2  15 o 41.549  1.2327 17.312  0.7197  17.572  1.3583  17.020  1.5307  41.886  1.6215 41.212  1.8572 0.6744156      2.465416  
1 1 1 7   2  16 o 37.389  1.2896 13.914  0.6774  12.344  1.2438  15.792  1.4874  35.092  1.7723 39.686  1.8739 -4.594479      2.579223  
1 1 1 7   2  17 f 19.939  1.2995 3.9850  0.3655  4.4398  0.7576  3.5611  0.7062  21.039  1.8005 18.840  1.8743 2.199131       2.599057  
1 1 1 7   2  18 o 14.649  1.1670 2.1343  0.2352  2.0119  0.4072  2.3017  0.5566  14.163  1.4375 15.134  1.8388 -0.9712048     2.334042  
1 1 1 7   2  19 o 8.4017  2.0735 0.5021  0.3395  -0.2820 0.8760  0.9982  0.5542  7.0379  3.1202 9.7656  2.7317 -2.727729      4.147051  
1 1 1 7   2  20 o 9.4965  2.0640 0.6701  0.1970  1.7259  0.9952  0.4095  0.2456  12.691  3.6969 6.3023  1.8365 6.388405       4.127945  
1 1 1 7   2  21 o 14.287  1.7069 1.8602  0.2719  1.4028  0.3767  3.0468  0.9771  11.761  1.6015 16.814  3.0149 -5.052741      3.413851  
1 1 1 7   2  22 o 13.525  2.2144 1.9151  0.4077  3.2903  1.0643  1.0612  0.6609  17.188  3.2152 9.8624  3.0459 7.325305       4.428851  
1 1 1 7   2  23 o 33.507  3.1014 13.950  1.4333  14.274  2.6069  13.554  3.1839  34.830  3.7424 32.184  4.9465 2.646118       6.202705  
1 1 1 7   2  24 o 14.852  2.8390 3.1300  0.6110  2.9845  1.3801  3.2457  1.0964  13.973  4.4181 15.730  3.5666 -1.757605      5.678030  
1 1 1 7   2  25 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 7   3  0  o 186.744 1.8730 349.393 4.9366  358.548 9.6215  339.746 10.139  189.266 2.5418 184.222 2.7517 5.043884       3.746035  
1 1 1 7   3  1  o 112.432 1.6996 126.612 2.6980  123.084 5.5209  129.985 5.2766  110.896 2.4892 113.969 2.3149 -3.073257      3.399292  
1 1 1 7   3  2  o 223.372 1.6872 499.085 5.3253  508.934 10.969  489.792 10.350  225.509 2.4320 221.234 2.3392 4.275299       3.374378  
1 1 1 7   3  3  o 63.859  1.3905 40.781  1.2127  40.921  2.8642  40.678  2.1031  63.950  2.2394 63.769  1.6490 0.1809692      2.781041  
1 1 1 7   3  4  o 260.871 2.1280 683.352 7.7171  661.837 17.088  701.070 14.072  257.082 3.3234 264.659 2.6586 -7.576508      4.255982  
1 1 1 7   3  5  o 188.405 2.0408 357.654 5.2470  340.209 12.188  370.840 9.2134  184.312 3.3064 192.498 2.3931 -8.185791      4.081596  
1 1 1 7   3  6  o 97.126  1.8708 94.083  2.5443  90.371  4.6512  98.566  5.6167  95.025  2.4474 99.227  2.8302 -4.201904      3.741610  
1 1 1 7   3  7  o 115.930 2.9750 134.048 4.5452  138.197 11.704  131.413 7.4310  117.322 4.9880 114.538 3.2439 2.783768       5.950089  
1 1 1 7   3  8  o 177.590 2.7816 316.741 6.7362  312.994 15.884  319.500 11.697  176.603 4.4970 178.578 3.2750 -1.974411      5.563159  
1 1 1 7   3  9  o 254.808 2.2343 650.598 8.0455  639.516 15.667  662.297 16.539  252.590 3.1012 257.026 3.2173 -4.436600      4.468644  
1 1 1 7   3  10 f 112.963 1.4958 127.894 2.3709  129.028 4.4354  126.592 5.0935  113.514 1.9537 112.412 2.2655 1.102455       2.991584  
1 1 1 7   3  11 o 127.939 1.7050 163.803 3.0763  158.006 5.8416  170.251 6.4986  125.562 2.3262 130.316 2.4934 -4.753311      3.410018  
1 1 1 7   3  12 o 16.177  1.2412 2.6309  0.2823  2.4289  0.5823  2.8209  0.5480  15.570  1.8699 16.783  1.6326 -1.213299      2.482374  
1 1 1 7   3  13 f 51.394  1.1901 26.375  0.8442  27.082  1.9508  25.835  1.4883  51.990  1.8761 50.798  1.4649 1.192013       2.380297  
1 1 1 7   3  14 o 80.787  1.9126 65.540  2.1550  65.306  4.7619  65.733  3.9363  80.625  2.9531 80.949  2.4314 -0.3234863     3.825246  
1 1 1 7   3  15 o 141.506 1.7777 201.035 3.5567  204.321 7.0764  197.715 7.1508  142.676 2.4799 140.336 2.5477 2.339951       3.555397  
1 1 1 7   3  16 o 137.162 2.4159 189.878 4.6588  190.876 8.7885  188.753 9.9147  137.622 3.1930 136.702 3.6264 0.9206696      4.831751  
1 1 1 7   3  17 o 19.747  1.1814 3.9115  0.3294  4.2309  0.6697  3.6023  0.6484  20.542  1.6300 18.953  1.7105 1.589754       2.362794  
1 1 1 7   3  18 o 22.918  1.2593 5.2859  0.4036  5.3845  0.7478  5.1703  0.8768  23.160  1.6143 22.676  1.9332 0.4840240      2.518623  
1 1 1 7   3  19 o 25.857  1.6903 6.8105  0.5725  6.6183  1.4598  6.9346  0.9419  25.481  2.8644 26.234  1.7952 -0.7533779     3.380527  
1 1 1 7   3  20 o 43.855  2.2228 19.950  1.3704  19.025  2.8666  20.797  2.6258  42.778  3.3505 44.932  2.9219 -2.154240      4.445649  
1 1 1 7   3  21 o 25.122  1.8601 6.5453  0.6590  6.1778  1.2480  6.9564  1.3964  24.403  2.5571 25.841  2.7020 -1.437855      3.720105  
1 1 1 7   3  22 o 27.395  2.4495 8.2780  0.9489  8.1829  1.8937  8.3736  1.9021  27.227  3.4777 27.562  3.4505 -0.3356419     4.898979  
1 1 1 7   3  23 o 13.175  2.3344 2.0470  0.4318  2.0173  0.7969  2.0821  0.9424  13.190  3.0749 13.160  3.5134 0.2996349E-01  4.668881  
1 1 1 7   3  24 o 8.8047  1.7275 0.8791  0.2582  0.2396  0.5276  1.4916  0.5055  6.2102  2.5799 11.399  2.2979 -5.189090      3.454914  
1 1 1 7   3  25 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 7   4  0  o 254.289 1.8394 646.652 6.6076  668.721 13.699  626.089 12.765  258.472 2.6500 250.106 2.5518 8.365738       3.678886  
1 1 1 7   4  1  o 161.353 1.7596 261.121 3.9858  269.101 7.5336  252.157 8.4637  163.986 2.2970 158.720 2.6662 5.265991       3.519251  
1 1 1 7   4  2  o 122.274 1.8104 149.637 3.1292  149.777 6.1585  149.493 6.3618  122.334 2.5171 122.215 2.6027 0.1190872      3.620737  
1 1 1 7   4  3  f 280.495 1.9765 787.524 7.8403  784.578 15.594  790.502 15.768  279.968 2.7850 281.021 2.8055 -1.053009      3.953087  
1 1 1 7   4  4  o 93.755  1.6573 87.849  2.1915  85.375  4.1718  90.587  4.6166  92.369  2.2582 95.141  2.4262 -2.772789      3.314512  
1 1 1 7   4  5  o 191.705 1.9844 367.801 5.2713  368.740 11.943  367.058 9.4363  191.900 3.1117 191.509 2.4637 0.3912506      3.968887  
1 1 1 7   4  6  o 106.793 1.8628 114.560 2.7745  118.596 5.1269  109.801 6.0468  108.860 2.3548 104.726 2.8870 4.134117       3.725535  
1 1 1 7   4  7  o 246.250 2.2331 606.930 7.7677  623.166 16.094  591.784 15.014  249.422 3.2263 243.078 3.0883 6.344208       4.466174  
1 1 1 7   4  8  o 31.545  2.7140 9.7739  0.9409  10.496  3.2189  9.4758  1.3296  32.321  4.9795 30.769  2.1606 1.551971       5.428024  
1 1 1 7   4  9  o 66.236  2.3456 43.987  2.1970  43.298  4.3510  44.689  4.4379  65.712  3.3107 66.759  3.3238 -1.047058      4.691293  
1 1 1 7   4  10 o 43.859  1.7673 19.208  1.0873  20.260  2.3836  18.326  1.9993  44.953  2.6513 42.765  2.3376 2.187462       3.534600  
1 1 1 7   4  11 o 70.568  2.0844 49.921  1.9736  50.254  4.8612  49.693  3.3226  70.722  3.4368 70.414  2.3593 0.3079910      4.168706  
1 1 1 7   4  12 o 40.530  1.3125 16.700  0.7213  14.943  1.6632  18.046  1.2737  38.607  2.1540 42.454  1.5001 -3.846966      2.624924  
1 1 1 7   4  13 o 164.804 2.3092 273.218 5.3818  271.161 10.711  275.295 10.817  164.182 3.2618 165.426 3.2695 -1.244324      4.618357  
1 1 1 7   4  14 o 117.797 2.2332 140.492 3.6032  132.491 8.2585  146.686 6.3921  114.706 3.5998 120.887 2.6438 -6.180992      4.466385  
1 1 1 7   4  15 o 40.228  1.1458 16.203  0.6516  16.614  1.3306  15.808  1.2770  40.727  1.6335 39.729  1.6071 0.9986115      2.291585  
1 1 1 7   4  16 o 94.635  2.0534 90.112  2.7417  90.983  5.7262  89.312  5.2604  95.050  3.0122 94.220  2.7916 0.8301239      4.106825  
1 1 1 7   4  17 o 100.801 2.9334 103.331 4.1747  101.006 8.0312  105.848 8.6940  99.671  4.0288 101.932 4.2646 -2.260323      5.866721  
1 1 1 7   4  18 o 56.246  1.8872 32.089  1.4738  33.009  2.6835  30.968  3.2695  57.213  2.3452 55.279  2.9572 1.933559       3.774319  
1 1 1 7   4  19 f 37.019  2.2463 13.693  1.0676  15.483  2.9552  12.681  1.6713  38.667  3.8213 35.371  2.3626 3.295685       4.492694  
1 1 1 7   4  20 o 15.735  1.6311 2.2962  0.3123  3.3378  1.0071  1.8279  0.4527  18.018  2.7946 13.452  1.6828 4.566534       3.262127  
1 1 1 7   4  21 o 38.316  8.6691 31.092  5.2921  28.963  9.6551  33.674  11.711  38.667  11.583 37.964  12.902 0.7028923      17.33814  
1 1 1 7   4  22 o 31.359  3.5951 12.111  1.5575  11.073  3.0512  13.193  3.1814  29.591  5.3519 33.127  4.8018 -3.535934      7.190280  
1 1 1 7   4  23 o 6.5366  1.6215 0.3175  0.2158  -0.1676 0.4868  0.7039  0.3877  5.0810  2.2854 7.9923  2.3009 -2.911299      3.242997  
1 1 1 7   4  24 o 10.880  2.0066 1.3901  0.3417  0.5171  0.6026  2.5335  0.7894  7.2732  2.8502 14.488  2.8252 -7.214515      4.013111  
1 1 1 7   4  25 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 7   5  0  o 107.462 2.0057 115.589 3.0474  116.526 6.1912  114.681 6.0012  107.889 2.8692 107.034 2.8034 0.8551941      4.011439  
1 1 1 7   5  1  o 40.598  1.5981 16.284  0.8981  18.261  2.1056  14.814  1.5662  42.716  2.4646 38.479  2.0352 4.237289       3.196280  
1 1 1 7   5  2  o 144.963 1.6631 210.280 3.4086  210.805 6.9171  209.770 6.7200  145.140 2.3829 144.786 2.3207 0.3540955      3.326232  
1 1 1 7   5  3  o 181.856 1.8548 331.097 4.7654  334.938 9.3299  327.086 9.7405  182.939 2.5500 180.773 2.6941 2.165588       3.709565  
1 1 1 7   5  4  o 176.120 1.9205 310.382 4.7819  318.595 9.7493  302.475 9.3850  178.405 2.7324 173.835 2.6994 4.569778       3.840906  
1 1 1 7   5  5  o 249.017 2.2551 620.928 7.9409  632.526 15.986  609.481 15.778  251.328 3.1804 246.706 3.1978 4.622696       4.510110  
1 1 1 7   5  6  o 322.318 2.2318 1040.68 9.6957  1042.15 16.464  1038.57 23.586  322.674 2.5511 321.962 3.6628 0.7121582      4.463675  
1 1 1 7   5  7  o 126.668 1.9644 160.555 3.5163  164.748 7.2426  156.599 6.8345  128.272 2.8232 125.064 2.7324 3.207802       3.928896  
1 1 1 7   5  8  o 170.787 2.0598 292.144 4.9737  287.651 9.7851  296.789 10.115  169.454 2.8872 172.119 2.9384 -2.665009      4.119511  
1 1 1 7   5  9  o 84.387  1.4833 71.138  1.7366  69.956  3.1040  72.640  3.9419  83.603  1.8564 85.171  2.3141 -1.568390      2.966684  
1 1 1 7   5  10 o 194.923 1.9591 381.061 5.3999  377.264 10.683  384.943 10.920  193.944 2.7540 195.901 2.7870 -1.956833      3.918171  
1 1 1 7   5  11 o 54.120  1.8304 29.347  1.3643  29.533  3.1519  29.205  2.4055  54.252  2.9048 53.988  2.2278 0.2641525      3.660747  
1 1 1 7   5  12 o 109.980 1.2775 121.186 1.9865  121.799 3.9284  120.559 4.0185  110.264 1.7814 109.696 1.8316 0.5682373      2.555012  
1 1 1 7   5  13 o 61.255  1.9039 37.774  1.6410  35.717  3.4080  39.685  3.1650  59.627  2.8578 62.884  2.5165 -3.256939      3.807857  
1 1 1 7   5  14 o 57.533  1.7046 32.832  1.3399  35.688  3.2376  30.815  2.2861  59.618  2.7153 55.447  2.0615 4.171745       3.409192  
1 1 1 7   5  15 o 96.222  2.8495 93.494  3.8772  92.942  7.8024  94.039  7.7069  95.931  4.0667 96.513  3.9927 -0.5816345     5.699074  
1 1 1 7   5  16 o 79.550  2.2123 64.112  2.4615  59.295  5.2219  68.408  4.6564  76.652  3.4063 82.449  2.8238 -5.797333      4.424525  
1 1 1 7   5  17 o 55.470  1.3766 30.965  1.0753  29.412  2.2252  32.417  2.0808  54.108  2.0563 56.833  1.8306 -2.724361      2.753104  
1 1 1 7   5  18 o 75.842  1.9990 57.736  2.0330  55.443  3.3851  61.183  5.0900  74.145  2.2827 77.539  3.2822 -3.394295      3.997953  
1 1 1 7   5  19 o 27.668  1.7530 7.8681  0.6389  7.3266  1.5871  8.2329  1.0694  26.770  2.9644 28.566  1.8718 -1.795799      3.505915  
1 1 1 7   5  20 o 30.894  2.0981 10.087  0.8577  8.6372  2.0384  11.141  1.4808  28.719  3.5488 33.068  2.2390 -4.349636      4.196119  
1 1 1 7   5  21 o 46.647  2.5146 23.361  1.6324  24.548  3.6810  22.416  2.9332  47.378  3.8847 45.915  3.1942 1.463448       5.029289  
1 1 1 7   5  22 o 21.531  2.6481 5.4880  0.7117  6.3467  1.2035  4.2451  1.7420  24.540  2.4521 18.522  4.6944 6.018274       5.296218  
1 1 1 7   5  23 o 22.529  2.2779 5.8483  0.7154  6.1060  1.3384  5.5523  1.5369  23.371  2.8634 21.688  3.5434 1.683973       4.555742  
1 1 1 7   5  24 o 7.9939  2.0809 0.7179  0.3021  0.5973  0.5241  0.8820  0.7130  7.3964  2.7095 8.5914  3.1591 -1.195072      4.161883  
1 1 1 7   5  25 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 7   6  0  o 145.435 1.8457 211.704 3.7959  210.301 7.6197  213.098 7.5642  144.954 2.6283 145.917 2.5920 -0.9624939     3.691379  
1 1 1 7   6  1  o 62.857  1.1237 39.488  0.9867  39.135  1.8048  39.913  2.1769  62.550  1.4427 63.165  1.7232 -0.6148643     2.247420  
1 1 1 7   6  2  o 173.271 1.7660 300.272 4.2830  298.190 7.8921  302.744 9.3659  172.626 2.2859 173.917 2.6926 -1.291458      3.532092  
1 1 1 7   6  3  o 99.613  1.6355 98.813  2.2836  93.259  4.1747  105.519 5.0410  96.542  2.1621 102.683 2.4546 -6.141106      3.271076  
1 1 1 7   6  4  o 271.618 2.2784 738.789 8.7512  739.162 17.389  738.411 17.617  271.689 3.2002 271.546 3.2439 0.1432495      4.556722  
1 1 1 7   6  5  f 116.357 2.1489 135.674 3.5312  140.314 6.9508  130.883 7.1776  118.385 2.9357 114.328 3.1390 4.056976       4.297886  
1 1 1 7   6  6  o 95.512  1.4146 90.962  1.8845  94.577  4.2194  88.044  3.4056  97.216  2.1701 93.809  1.8152 3.407654       2.829194  
1 1 1 7   6  7  o 77.492  1.5032 59.893  1.6297  57.807  2.9731  62.423  3.6066  76.008  1.9558 78.975  2.2834 -2.967171      3.006493  
1 1 1 7   6  8  o 23.733  1.4642 5.5627  0.4755  5.1485  0.8107  6.1504  1.1500  22.682  1.7871 24.784  2.3200 -2.102716      2.928494  
1 1 1 7   6  9  o 175.669 2.0931 309.939 5.0104  313.281 8.6942  305.394 11.825  176.853 2.4580 174.484 3.3887 2.368652       4.186283  
1 1 1 7   6  10 o 90.164  1.8644 81.813  2.3550  85.499  4.4394  77.648  5.0158  92.356  2.4034 87.972  2.8508 4.384552       3.728751  
1 1 1 7   6  11 o 105.326 1.9434 111.185 2.8171  112.021 6.5237  110.549 4.9581  105.630 3.0880 105.021 2.3605 0.6095657      3.886888  
1 1 1 7   6  12 o 72.561  2.0145 52.757  1.9646  52.171  3.3091  53.614  4.8354  72.124  2.2941 72.998  3.3120 -0.8745346     4.028940  
1 1 1 7   6  13 o 166.343 2.1611 278.049 5.0417  279.580 10.911  276.733 9.3729  166.705 3.2724 165.981 2.8235 0.7238922      4.322155  
1 1 1 7   6  14 o 136.515 2.1270 187.085 4.0880  191.798 8.7140  182.920 7.7006  138.097 3.1550 134.933 2.8535 3.164276       4.254016  
1 1 1 7   6  15 o 65.080  1.9407 42.883  1.7231  40.331  3.9865  44.826  3.0350  63.313  3.1483 66.846  2.2701 -3.532532      3.881358  
1 1 1 7   6  16 o 76.080  1.7375 57.628  1.7684  60.962  4.4522  55.432  2.9337  77.823  2.8605 74.337  1.9732 3.486343       3.475036  
1 1 1 7   6  17 o 24.801  1.4851 6.1822  0.5209  6.2546  1.0434  6.1099  1.0400  24.946  2.0913 24.655  2.1092 0.2912292      2.970257  
1 1 1 7   6  18 o 42.912  1.8327 18.748  1.0769  19.454  1.9058  17.831  2.4759  43.922  2.1695 41.902  2.9544 2.020374       3.665468  
1 1 1 7   6  19 o 28.953  1.7662 8.5993  0.7082  7.7972  1.5445  9.2786  1.3080  27.634  2.7945 30.271  2.1605 -2.636841      3.532342  
1 1 1 7   6  20 o 36.865  2.1435 14.118  1.1142  13.419  2.2804  14.784  2.1787  35.908  3.1753 37.821  2.8802 -1.913616      4.287007  
1 1 1 7   6  21 o 12.864  1.4694 1.7547  0.2526  1.4752  0.5467  1.9948  0.4696  11.730  2.4130 13.998  1.6773 -2.268303      2.938730  
1 1 1 7   6  22 o 32.069  2.7978 11.787  1.2546  12.206  2.3600  11.311  2.6787  33.055  3.5698 31.083  4.3090 1.971834       5.595598  
1 1 1 7   6  23 o 8.9598  2.0890 0.8871  0.2960  0.7825  0.4955  1.0423  0.7351  8.3776  2.6473 9.5420  3.2323 -1.164375      4.178001  
1 1 1 7   6  24 o 10.813  3.6746 1.6253  0.9500  1.6253  0.9500  ?       ?       10.813  3.6746 ?       ?      ?              ?         
1 1 1 7   7  0  o 129.463 1.8019 167.743 3.2989  168.087 6.5723  167.396 6.6234  129.596 2.5357 129.329 2.5607 0.2674255      3.603719  
1 1 1 7   7  1  o 329.117 1.9907 1084.17 9.2645  1074.11 18.329  1094.44 18.733  327.577 2.7977 330.658 2.8327 -3.081604      3.981379  
1 1 1 7   7  2  o 108.954 1.7366 118.835 2.6720  119.924 5.1995  117.683 5.4967  109.471 2.3748 108.438 2.5345 1.032898       3.473223  
1 1 1 7   7  3  f 152.739 1.7060 233.401 3.6786  231.496 7.0951  235.453 7.6394  152.096 2.3325 153.383 2.4903 -1.286926      3.412036  
1 1 1 7   7  4  o 187.420 2.0773 351.719 5.4450  352.206 10.033  351.140 11.908  187.581 2.6742 187.259 3.1795 0.3216858      4.154590  
1 1 1 7   7  5  o 148.997 2.1071 222.285 4.4387  223.713 8.7805  220.826 8.9763  149.483 2.9370 148.510 3.0221 0.9727478      4.214133  
1 1 1 7   7  6  o 154.673 1.9309 239.195 4.2184  252.764 8.7783  226.643 8.1210  158.888 2.7624 150.459 2.6988 8.429764       3.861883  
1 1 1 7   7  7  o 196.788 1.9656 386.690 5.4398  404.899 11.739  370.966 10.137  201.080 2.9190 192.495 2.6331 8.585083       3.931189  
1 1 1 7   7  8  o 67.099  1.4448 45.112  1.3678  46.271  2.6573  43.882  2.8186  67.991  1.9541 66.207  2.1286 1.784019       2.889549  
1 1 1 7   7  9  o 138.328 1.7208 191.762 3.3344  192.663 6.1865  190.709 7.2324  138.700 2.2302 137.956 2.6213 0.7443695      3.441643  
1 1 1 7   7  10 o 112.771 2.1514 127.591 3.4289  131.390 7.0515  123.995 6.6744  114.398 3.0820 111.144 3.0026 3.254440       4.302845  
1 1 1 7   7  11 o 127.153 1.9051 162.399 3.4165  157.289 7.0491  167.205 6.6295  125.191 2.8154 129.116 2.5673 -3.924873      3.810144  
1 1 1 7   7  12 o 78.208  2.0992 61.520  2.3179  63.643  4.5518  59.318  4.7231  79.597  2.8593 76.819  3.0742 2.778603       4.198348  
1 1 1 7   7  13 o 70.024  1.5877 49.199  1.5688  48.413  3.2454  49.935  3.0366  69.474  2.3357 70.574  2.1513 -1.099846      3.175500  
1 1 1 7   7  14 o 28.336  1.3378 8.0562  0.5352  8.4630  1.0587  7.6404  1.0821  29.062  1.8215 27.609  1.9597 1.452850       2.675507  
1 1 1 7   7  15 o 77.928  1.8369 61.060  2.0207  56.638  4.0289  65.511  4.0541  75.082  2.6830 80.774  2.5095 -5.691040      3.673743  
1 1 1 7   7  16 o 113.901 3.0360 131.639 4.8826  131.794 9.4623  131.473 10.088  114.025 4.1492 113.778 4.4332 0.2471161      6.072018  
1 1 1 7   7  17 o 27.412  1.5488 7.5512  0.5999  7.2161  1.1618  7.9090  1.2403  26.785  2.1688 28.039  2.2117 -1.253380      3.097664  
1 1 1 7   7  18 o 52.735  1.9828 28.239  1.4757  28.029  3.0550  28.436  2.8547  52.515  2.9088 52.955  2.6954 -0.4406281     3.965584  
1 1 1 7   7  19 o 10.866  1.7429 1.2597  0.2715  0.7693  0.5823  1.6881  0.5087  8.8105  2.8769 12.921  1.9684 -4.110346      3.485849  
1 1 1 7   7  20 o 8.4945  1.8108 0.6206  0.2127  1.3573  0.6737  0.2807  0.3108  11.229  2.9584 5.7601  2.0890 5.468943       3.621574  
1 1 1 7   7  21 o 24.328  2.3632 6.5537  0.6597  5.9169  1.8839  6.8968  1.0151  22.720  4.3022 25.937  1.9569 -3.217451      4.726382  
1 1 1 7   7  22 o 26.721  2.2001 7.7981  0.8297  7.1214  1.6266  8.5027  1.6937  25.478  3.1922 27.964  3.0284 -2.485559      4.400171  
1 1 1 7   7  23 o 27.322  2.7521 9.1997  1.0613  8.3927  2.0498  10.066  2.2010  26.018  3.9392 28.626  3.8445 -2.607958      5.504290  
1 1 1 7   7  24 f 12.468  3.3607 2.0697  0.8571  2.0697  0.8571  ?       ?       12.468  3.3607 ?       ?      ?              ?         
1 1 1 7   8  0  o 102.015 1.7201 103.967 2.4634  101.630 4.5726  106.696 5.3405  100.779 2.2686 103.251 2.5862 -2.471321      3.440192  
1 1 1 7   8  1  o 217.397 1.6291 473.033 5.0057  467.193 10.161  478.705 9.8662  216.071 2.3513 218.723 2.2554 -2.651978      3.258138  
1 1 1 7   8  2  o 46.498  1.7545 21.356  1.1218  19.654  1.9302  23.717  2.6786  44.319  2.1776 48.677  2.7514 -4.357319      3.508908  
1 1 1 7   8  3  o 117.729 2.1253 138.835 3.5142  139.751 6.5977  137.791 7.5193  118.154 2.7920 117.303 3.2050 0.8508224      4.250596  
1 1 1 7   8  4  f 196.496 2.3384 386.965 6.4801  379.660 13.451  393.755 12.504  194.692 3.4544 198.300 3.1528 -3.607681      4.676883  
1 1 1 7   8  5  o 146.566 2.0660 214.956 4.2798  221.574 8.7942  208.682 8.3372  148.760 2.9558 144.372 2.8874 4.388641       4.132074  
1 1 1 7   8  6  o 114.707 2.6497 131.357 4.1312  135.074 9.9487  128.718 7.0649  116.049 4.2864 113.365 3.1160 2.684128       5.299307  
1 1 1 7   8  7  f 234.096 2.0540 548.711 6.7899  543.497 13.129  554.297 14.062  232.955 2.8180 235.236 2.9890 -2.281174      4.107959  
1 1 1 7   8  8  o 135.397 2.0171 183.682 3.8619  188.515 7.7856  178.926 7.6630  137.166 2.8380 133.629 2.8673 3.536774       4.034295  
1 1 1 7   8  9  o 79.678  1.9771 63.581  2.2009  64.466  4.8579  62.847  4.0241  80.166  3.0299 79.189  2.5408 0.9766312      3.954225  
1 1 1 7   8  10 o 45.318  1.3355 20.553  0.8503  20.352  1.5893  20.785  1.8285  45.084  1.7626 45.553  2.0070 -0.4694061     2.671088  
1 1 1 7   8  11 o 57.389  1.3879 33.000  1.1240  32.982  2.3357  33.016  2.1668  57.370  2.0357 57.408  1.8872 -0.3821945E-01 2.775850  
1 1 1 7   8  12 o 62.101  1.5736 38.702  1.3791  37.684  2.8363  39.666  2.6841  61.298  2.3135 62.903  2.1335 -1.605526      3.147120  
1 1 1 7   8  13 o 72.627  1.7439 52.920  1.7911  52.216  3.5619  53.632  3.6026  72.141  2.4687 73.113  2.4637 -0.9719696     3.487758  
1 1 1 7   8  14 o 82.106  2.1462 67.807  2.4910  68.460  4.9154  67.137  5.0503  82.515  2.9785 81.697  3.0909 0.8179932      4.292432  
1 1 1 7   8  15 o 60.899  1.6969 37.324  1.4171  36.605  3.2843  37.869  2.4925  60.347  2.7212 61.450  2.0281 -1.102875      3.393799  
1 1 1 7   8  16 o 71.239  1.9712 50.872  1.9449  49.506  3.4522  52.635  4.4546  70.195  2.4590 72.282  3.0814 -2.087379      3.942307  
1 1 1 7   8  17 o 20.740  1.4389 4.2123  0.4117  3.3967  0.7029  5.3652  0.9936  18.386  1.9116 23.093  2.1512 -4.706800      2.877831  
1 1 1 7   8  18 o 32.880  1.5603 10.917  0.7255  10.995  1.4642  10.841  1.4380  32.994  2.2189 32.766  2.1944 0.2279282      3.120685  
1 1 1 7   8  19 o 7.4775  1.7142 0.4787  0.2131  -0.1330 0.7210  0.7353  0.3026  6.5874  2.8819 8.3675  1.8570 -1.780183      3.428376  
1 1 1 7   8  20 o 29.591  1.9760 9.2219  0.7164  8.5681  1.9971  9.5876  1.1172  28.457  3.5090 30.725  1.8181 -2.268167      3.951986  
1 1 1 7   8  21 o 8.7150  1.7391 0.8121  0.2229  0.7127  0.5186  0.8869  0.3908  8.3324  2.7150 9.0976  2.1741 -0.7651930     3.478183  
1 1 1 7   8  22 o 13.055  1.9383 1.9422  0.3246  1.5179  0.8499  2.2043  0.5251  11.500  3.4349 14.610  1.7971 -3.110085      3.876604  
1 1 1 7   8  23 o 19.380  2.1388 4.3379  0.5687  3.6301  1.0876  5.1136  1.1920  17.464  3.2353 21.297  2.7985 -3.832844      4.277699  
1 1 1 7   8  24 o 11.901  3.5525 1.9855  0.9093  1.9855  0.9093  ?       ?       11.901  3.5525 ?       ?      ?              ?         
1 1 1 7   9  0  o 218.969 1.6334 479.906 5.0565  489.243 10.051  470.453 10.176  221.115 2.2728 216.822 2.3466 4.292419       3.266814  
1 1 1 7   9  1  o 111.050 1.6534 123.420 2.5963  121.523 5.1984  125.313 5.1870  110.197 2.3587 111.904 2.3176 -1.706696      3.306745  
1 1 1 7   9  2  o 8.5790  1.0410 0.7482  0.1235  0.7112  0.2468  0.7853  0.2474  8.2975  1.5447 8.8604  1.3959 -0.5628176     2.081989  
1 1 1 7   9  3  o 180.769 2.2481 327.161 5.7421  324.811 11.189  329.638 11.795  180.108 3.1062 181.430 3.2506 -1.321854      4.496142  
1 1 1 7   9  4  o 94.937  1.6465 89.564  2.1564  95.095  5.0401  85.429  3.7689  97.472  2.5854 92.401  2.0394 5.070839       3.292942  
1 1 1 7   9  5  o 127.607 1.9411 161.997 3.4760  177.952 7.6671  148.764 6.3590  133.312 2.8756 121.903 2.6082 11.40825       3.882273  
1 1 1 7   9  6  f 41.217  3.0286 17.022  1.7638  16.201  3.4188  17.896  3.6436  40.193  4.2529 42.241  4.3129 -2.047672      6.057118  
1 1 1 7   9  7  f 141.983 2.2550 202.901 4.3389  207.170 7.4835  197.011 10.325  143.823 2.6017 140.143 3.6839 3.679398       4.509930  
1 1 1 7   9  8  o 123.657 2.3493 153.567 3.9721  151.831 9.3040  154.860 6.9311  122.994 3.7823 124.319 2.7876 -1.324913      4.698573  
1 1 1 7   9  9  o 61.969  1.8581 37.385  1.4134  34.931  2.1254  42.255  4.2189  59.066  1.7992 64.872  3.2517 -5.805882      3.716271  
1 1 1 7   9  10 o 67.587  2.2101 45.746  2.0777  44.794  3.7359  46.939  4.6808  66.823  2.7954 68.350  3.4241 -1.527512      4.420271  
1 1 1 7   9  11 o 54.538  1.4118 29.813  1.0877  29.939  2.1224  29.681  2.2313  54.660  1.9415 54.417  2.0502 0.2423439      2.823577  
1 1 1 7   9  12 o 164.636 2.0072 272.207 4.6724  268.342 9.2021  276.194 9.4921  163.455 2.8149 165.817 2.8622 -2.361984      4.014447  
1 1 1 7   9  13 o 31.652  1.3375 10.040  0.5971  9.9682  1.2441  10.107  1.1480  31.540  1.9723 31.763  1.8071 -0.2233810     2.675021  
1 1 1 7   9  14 o 102.388 1.9599 104.239 2.5961  109.881 6.9632  100.885 4.1394  104.467 3.3327 100.310 2.0633 4.157059       3.919732  
1 1 1 7   9  15 o 53.916  1.4491 28.975  1.0902  27.278  1.9592  31.103  2.4578  52.161  1.8780 55.671  2.2075 -3.509911      2.898219  
1 1 1 7   9  16 f 65.565  1.9303 43.577  1.7043  45.165  2.9268  41.364  4.0801  67.076  2.1817 64.053  3.1849 3.023079       3.860503  
1 1 1 7   9  17 o 59.782  1.4923 35.882  1.2581  34.233  2.3850  37.722  2.6628  58.343  2.0439 61.221  2.1748 -2.877865      2.984524  
1 1 1 7   9  18 o 28.487  1.3203 8.1786  0.5309  7.4888  1.0456  8.8901  1.0787  27.261  1.9177 29.714  1.8151 -2.453014      2.640503  
1 1 1 7   9  19 o 29.815  1.9560 9.5337  0.6779  7.8811  1.9607  10.407  1.0362  27.506  3.5641 32.123  1.6128 -4.616798      3.912011  
1 1 1 7   9  20 o 56.901  3.5437 36.128  2.8317  35.360  5.9958  36.815  5.3660  55.902  5.3628 57.900  4.6339 -1.997456      7.087465  
1 1 1 7   9  21 o 29.978  2.2898 9.6935  0.9611  8.4356  1.9542  10.911  1.8911  27.879  3.5047 32.078  2.9477 -4.198458      4.579513  
1 1 1 7   9  22 o 20.132  1.8499 4.3211  0.5125  4.6132  1.2019  4.1039  0.8935  20.546  2.9249 19.717  2.2658 0.8297825      3.699850  
1 1 1 7   9  23 o 15.002  1.7226 2.5516  0.3291  2.2967  0.8048  2.7279  0.5566  13.907  2.9798 16.096  1.7291 -2.188847      3.445156  
1 1 1 7   9  24 o 7.2381  2.5822 0.6090  0.4732  0.6090  0.4732  ?       ?       7.2381  2.5822 ?       ?      ?              ?         
1 1 1 7   10 0  o 84.785  1.7854 71.859  2.1343  70.065  4.0543  73.853  4.5066  83.672  2.4228 85.898  2.6232 -2.225807      3.570857  
1 1 1 7   10 1  f 176.003 2.2090 310.169 5.4981  312.568 11.077  307.805 10.917  176.678 3.1348 175.329 3.1132 1.349915       4.418015  
1 1 1 7   10 2  o 118.788 2.0080 141.197 3.3698  143.621 6.9558  138.919 6.5363  119.773 2.9037 117.802 2.7743 1.970963       4.016005  
1 1 1 7   10 3  o 159.108 2.0219 253.139 4.5072  249.770 8.3205  257.122 9.8346  157.967 2.6336 160.248 3.0686 -2.281204      4.043765  
1 1 1 7   10 4  o 85.768  1.9299 73.581  2.3340  75.028  4.9121  72.271  4.4470  86.567  2.8372 84.969  2.6169 1.597862       3.859747  
1 1 1 7   10 5  o 186.863 2.1396 349.813 5.5903  351.050 10.299  348.345 12.228  187.249 2.7500 186.478 3.2786 0.7706757      4.279212  
1 1 1 7   10 6  o 46.798  2.3018 21.948  1.5226  22.830  3.0562  21.071  3.0344  47.738  3.2011 45.859  3.3084 1.878403       4.603528  
1 1 1 7   10 7  o 132.162 2.0199 175.540 3.7028  179.791 6.7082  170.302 8.2649  133.984 2.5034 130.339 3.1705 3.644073       4.039699  
1 1 1 7   10 8  o 59.367  1.8613 35.122  1.5280  33.774  2.6921  36.892  3.5340  58.070  2.3180 60.663  2.9128 -2.593269      3.722529  
1 1 1 7   10 9  o 173.230 2.1098 301.440 5.1089  304.051 9.4209  298.347 11.162  174.106 2.7055 172.353 3.2381 1.753677       4.219592  
1 1 1 7   10 10 o 83.074  1.8718 69.193  2.1692  69.005  3.9571  69.421  4.8009  82.972  2.3846 83.176  2.8860 -0.2046356     3.743659  
1 1 1 7   10 11 o 47.437  1.2047 22.539  0.8082  22.345  1.6118  22.734  1.6210  47.232  1.7062 47.641  1.7013 -0.4092903     2.409468  
1 1 1 7   10 12 o 54.494  1.5645 29.797  1.2046  28.576  2.4244  31.003  2.3941  53.379  2.2709 55.608  2.1527 -2.228756      3.129058  
1 1 1 7   10 13 o 96.128  2.0140 92.813  2.7374  93.087  5.4133  92.532  5.5375  96.277  2.8113 95.979  2.8848 0.2980728      4.028058  
1 1 1 7   10 14 o 59.160  1.3668 35.070  1.1386  35.228  2.4097  34.929  2.1584  59.279  2.0325 59.041  1.8279 0.2380676      2.733575  
1 1 1 7   10 15 o 42.477  1.3351 17.738  0.7820  15.432  1.3412  20.963  1.8758  39.241  1.7090 45.713  2.0517 -6.471947      2.670230  
1 1 1 7   10 16 o 61.407  1.8588 38.409  1.4952  40.099  2.4805  35.845  3.7640  63.213  1.9620 59.601  3.1577 3.611916       3.717566  
1 1 1 7   10 17 o 50.555  1.4204 25.750  1.0093  26.507  1.9183  24.910  2.1299  51.360  1.8675 49.750  2.1406 1.610016       2.840778  
1 1 1 7   10 18 o 34.017  1.5170 11.416  0.6857  10.390  1.1116  13.067  1.7897  32.129  1.7300 35.905  2.4924 -3.775799      3.033905  
1 1 1 7   10 19 o 30.354  1.3967 9.3488  0.5963  9.1122  1.2572  9.5622  1.1342  29.963  2.0979 30.745  1.8445 -0.7825737     2.793499  
1 1 1 7   10 20 o 50.910  2.2365 27.095  1.6088  27.459  3.3108  26.751  3.1293  51.193  3.2337 50.628  3.0905 0.5645714      4.473014  
1 1 1 7   10 21 o 29.130  1.5018 8.9924  0.5791  7.5536  1.3646  10.053  1.0060  26.850  2.5411 31.410  1.6014 -4.559984      3.003581  
1 1 1 7   10 22 f 28.861  2.4847 9.5266  0.9950  8.7191  2.1376  10.230  1.8615  27.286  3.9170 30.437  3.0580 -3.150372      4.969316  
1 1 1 7   10 23 o 16.592  2.1969 3.3272  0.4972  2.1109  0.9399  4.6930  1.0555  12.795  3.5503 20.388  2.5886 -7.592413      4.393852  
1 1 1 7   10 24 o 10.676  3.4344 1.6591  0.8313  1.6591  0.8313  ?       ?       10.676  3.4344 ?       ?      ?              ?         
1 1 1 7   11 0  o 79.601  1.6942 63.404  1.9068  61.412  3.7669  65.446  3.8613  78.335  2.4043 80.868  2.3874 -2.532616      3.388310  
1 1 1 7   11 1  f 84.422  2.0087 71.285  2.3811  72.252  5.1375  70.450  4.4380  84.949  3.0239 83.895  2.6449 1.053513       4.017408  
1 1 1 7   11 2  o 85.585  1.8731 73.228  2.2565  71.744  4.2481  74.910  4.8132  84.666  2.5087 86.505  2.7820 -1.839859      3.746114  
1 1 1 7   11 3  o 156.847 1.8701 246.214 4.1441  244.442 8.0623  248.089 8.5272  156.270 2.5796 157.424 2.7083 -1.153763      3.740253  
1 1 1 7   11 4  o 207.534 2.1010 431.241 6.1649  424.800 12.136  437.891 12.530  205.962 2.9463 209.106 2.9960 -3.144287      4.201962  
1 1 1 7   11 5  o 118.589 2.4178 140.898 4.0476  140.941 7.8234  140.851 8.3863  118.615 3.2978 118.562 3.5367 0.5330658E-01  4.835677  
1 1 1 7   11 6  o 97.129  1.5876 94.118  1.9641  93.199  3.1023  95.704  5.3533  96.512  1.6072 97.746  2.7384 -1.234055      3.175179  
1 1 1 7   11 7  o 50.836  1.6000 25.878  1.1501  25.690  2.3179  26.063  2.2826  50.652  2.2881 51.020  2.2370 -0.3676300     3.199904  
1 1 1 7   11 8  o 171.388 2.0642 295.050 4.9356  299.356 9.0610  289.899 10.841  172.812 2.6216 169.964 3.1891 2.848938       4.128351  
1 1 1 7   11 9  o 119.454 1.6330 143.046 2.7567  144.894 5.4227  141.135 5.6071  120.245 2.2549 118.663 2.3626 1.582054       3.265948  
1 1 1 7   11 10 o 7.0976  1.3752 0.5181  0.1428  0.6115  0.2960  0.4310  0.2760  7.6638  1.9306 6.5314  1.9588 1.132320       2.750315  
1 1 1 7   11 11 o 93.112  1.3420 87.062  1.6633  87.837  2.7805  85.908  4.1397  93.664  1.4843 92.560  2.2362 1.104935       2.684002  
1 1 1 7   11 12 o 7.0025  1.6926 0.4097  0.2122  0.1467  0.4161  0.6833  0.4330  5.7942  2.3344 8.2108  2.4515 -2.416574      3.385125  
1 1 1 7   11 13 o 68.432  1.5570 47.562  1.4330  43.573  3.3978  50.471  2.4780  65.883  2.5787 70.981  1.7455 -5.097229      3.113910  
1 1 1 7   11 14 o 51.047  1.6757 26.144  1.2077  23.899  2.3609  28.495  2.4724  48.800  2.4190 53.294  2.3196 -4.493980      3.351429  
1 1 1 7   11 15 f 24.588  1.3406 6.1096  0.4610  6.8571  0.8958  5.3171  0.9499  26.156  1.7124 23.020  2.0632 3.135704       2.681235  
1 1 1 7   11 16 o 30.671  1.2595 9.6006  0.5085  10.228  0.8551  8.6804  1.2546  31.951  1.3381 29.392  2.1342 2.558870       2.518974  
1 1 1 7   11 17 o 53.904  1.8033 28.155  1.2021  25.462  1.8057  33.518  3.5966  50.338  1.7936 57.470  3.1291 -7.131832      3.606690  
1 1 1 7   11 18 o 14.407  1.3967 2.0959  0.2819  1.6912  0.5383  2.5409  0.5920  12.939  2.0803 15.876  1.8644 -2.936547      2.793456  
1 1 1 7   11 19 o 33.468  1.6690 11.295  0.7553  12.153  1.8636  10.710  1.2701  34.424  2.7069 32.511  1.9533 1.912659       3.338064  
1 1 1 7   11 20 o 29.432  2.0974 9.0511  0.7501  9.0669  2.1674  9.0428  1.1470  29.078  3.7269 29.785  1.9254 -0.7068558     4.194876  
1 1 1 7   11 21 o 39.062  2.6440 17.082  1.3844  16.081  3.2833  17.812  2.3937  37.306  4.4006 40.819  2.9321 -3.513107      5.287942  
1 1 1 7   11 22 o 7.5718  1.9247 0.5512  0.2564  0.5667  0.6175  0.5402  0.4386  7.8451  2.9299 7.2984  2.4967 0.5467248      3.849395  
1 1 1 7   11 23 o 13.190  2.0946 2.1953  0.3739  1.5510  0.9620  2.6049  0.6117  10.845  3.6976 15.534  1.9688 -4.689119      4.189104  
1 1 1 7   11 24 o 14.196  5.3049 4.8716  2.0251  4.8716  2.0251  ?       ?       14.196  5.3049 ?       ?      ?              ?         
1 1 1 7   12 0  o 138.748 2.1012 192.770 4.1183  191.742 8.4534  193.747 8.0304  138.383 3.0544 139.114 2.8863 -0.7312012     4.202361  
1 1 1 7   12 1  o 94.736  1.4762 89.788  1.9575  89.605  3.6131  90.004  4.2721  94.636  1.9089 94.837  2.2524 -0.2009811     2.952485  
1 1 1 7   12 2  o 131.313 1.4804 172.471 2.7465  169.687 5.3336  175.427 5.6623  130.223 2.0479 132.404 2.1383 -2.180496      2.960759  
1 1 1 7   12 3  o 85.922  1.8453 73.791  2.2319  75.977  4.7666  71.867  4.1973  87.112  2.7359 84.732  2.4768 2.379616       3.690513  
1 1 1 7   12 4  o 281.804 2.3618 795.229 9.4092  817.590 19.228  773.801 18.426  285.678 3.3653 277.930 3.3148 7.748169       4.723699  
1 1 1 7   12 5  o 102.147 1.9897 104.514 2.8723  103.886 5.8599  105.118 5.6338  101.843 2.8769 102.452 2.7495 -0.6092834     3.979490  
1 1 1 7   12 6  o 146.380 1.6196 215.007 3.3142  220.001 6.1436  209.158 7.1960  148.246 2.0721 144.513 2.4897 3.733139       3.239201  
1 1 1 7   12 7  o 104.802 1.3105 109.884 1.9325  108.970 3.6424  110.917 4.1164  104.344 1.7454 105.260 1.9553 -0.9162369     2.621013  
1 1 1 7   12 8  o 79.825  2.0645 65.043  2.0338  67.751  3.1780  60.230  5.6491  82.249  1.9319 77.401  3.6493 4.848709       4.129100  
1 1 1 7   12 9  o 30.400  1.1933 9.3026  0.5074  9.9356  0.9601  8.5931  1.0762  31.506  1.5237 29.294  1.8368 2.211935       2.386518  
1 1 1 7   12 10 o 115.484 1.8583 133.902 3.0334  135.904 5.9918  131.850 6.1436  116.368 2.5745 114.601 2.6804 1.766167       3.716549  
1 1 1 7   12 11 o 67.397  1.5222 45.451  1.4458  47.325  3.0721  43.786  2.7313  68.699  2.2359 66.094  2.0662 2.605392       3.044398  
1 1 1 7   12 12 o 9.0353  1.4881 0.8552  0.1856  0.9249  0.3407  0.7717  0.4078  9.4452  1.8701 8.6254  2.3152 0.8197937      2.976133  
1 1 1 7   12 13 o 155.514 2.0542 243.119 4.4870  242.822 9.6182  243.379 8.4106  155.371 3.0952 155.658 2.7016 -0.2866058     4.108447  
1 1 1 7   12 14 o 74.425  1.7720 55.854  1.8217  57.546  3.2741  53.732  4.1066  75.741  2.1614 73.110  2.8085 2.631371       3.543931  
1 1 1 7   12 15 o 143.865 2.5613 209.178 4.6185  209.324 7.2186  208.919 12.823  144.322 2.5008 143.407 4.4708 0.9156647      5.122688  
1 1 1 7   12 16 o 54.462  1.6375 30.082  1.2046  31.238  2.0804  28.493  2.8617  55.775  1.8650 53.149  2.6921 2.626392       3.275030  
1 1 1 7   12 17 o 33.630  1.5828 10.846  0.7039  8.8199  1.1115  14.344  1.9197  29.605  1.8773 37.655  2.5490 -8.050236      3.165671  
1 1 1 7   12 18 o 49.652  1.7385 25.042  1.2205  24.923  2.4084  25.165  2.4743  49.541  2.4307 49.763  2.4861 -0.2220650     3.476942  
1 1 1 7   12 19 o 34.632  1.4686 12.291  0.7100  13.833  1.3737  10.642  1.4697  36.954  1.8587 32.310  2.2744 4.643909       2.937291  
1 1 1 7   12 20 o 11.383  1.3799 1.2723  0.2072  2.1065  0.5393  0.7520  0.3364  14.361  1.8775 8.4036  2.0227 5.957890       2.759788  
1 1 1 7   12 21 o 7.1980  1.7341 0.4400  0.2178  0.8900  0.5226  0.1183  0.3736  9.0615  2.6907 5.3344  2.1884 3.727130       3.468282  
1 1 1 7   12 22 o 20.397  2.4560 4.9432  0.6586  4.0405  1.4628  5.6825  1.1978  17.947  4.1542 22.847  2.6214 -4.899998      4.912089  
1 1 1 7   12 23 o 23.606  2.7717 0.0000  0.0000  ?       ?       6.5201  1.3086  ?       ?      23.606  2.7717 ?              ?         
1 1 1 7   12 24 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 7   13 0  o 138.223 1.9109 190.831 3.7128  198.127 8.0187  184.540 6.9141  140.669 2.8502 135.777 2.5461 4.891495       3.821842  
1 1 1 7   13 1  o 186.264 2.1004 348.372 5.4796  335.155 11.749  359.924 10.269  182.922 3.2114 189.606 2.7081 -6.683823      4.200760  
1 1 1 7   13 2  o 209.798 2.1322 440.645 6.3241  429.816 12.393  451.929 12.914  207.170 2.9910 212.427 3.0397 -5.257278      4.264452  
1 1 1 7   13 3  o 133.614 1.9090 178.457 3.5083  180.775 8.1544  176.706 6.1574  134.354 3.0347 132.874 2.3170 1.480179       3.818075  
1 1 1 7   13 4  o 201.731 2.0828 407.592 5.9418  414.590 11.948  400.668 11.820  203.455 2.9363 200.008 2.9549 3.447037       4.165673  
1 1 1 7   13 5  o 104.596 1.4605 109.579 2.1579  112.097 4.2371  106.966 4.3975  105.825 2.0019 103.368 2.1271 2.456993       2.921031  
1 1 1 7   13 6  f 80.491  1.2411 65.030  1.3889  66.693  2.5330  63.010  3.0747  81.641  1.5513 79.341  1.9376 2.299507       2.482150  
1 1 1 7   13 7  o 19.587  1.1448 3.7057  0.3043  3.0435  0.5013  4.7290  0.7747  17.439  1.4372 21.734  1.7822 -4.294825      2.289507  
1 1 1 7   13 8  o 127.056 1.5652 162.033 2.8024  168.049 5.4216  155.596 5.8006  129.515 2.0930 124.597 2.3278 4.918030       3.130387  
1 1 1 7   13 9  o 72.562  1.9332 52.924  1.9277  53.563  3.4024  52.088  4.4477  73.101  2.3272 72.023  3.0877 1.077766       3.866479  
1 1 1 7   13 10 o 132.770 2.1813 177.188 4.0623  177.652 8.7779  176.789 7.5618  132.880 3.3029 132.660 2.8501 0.2201233      4.362607  
1 1 1 7   13 11 o 84.634  1.1393 71.760  1.3629  73.608  2.7065  69.885  2.7456  85.735  1.5784 83.534  1.6434 2.200882       2.278594  
1 1 1 7   13 12 o 31.248  1.2414 9.7500  0.5470  10.803  1.1591  8.8088  1.0358  32.841  1.7647 29.656  1.7464 3.185352       2.482811  
1 1 1 7   13 13 o 79.930  2.6477 62.778  2.6225  58.915  3.9815  70.233  7.6832  76.597  2.5990 83.263  4.6138 -6.665497      5.295490  
1 1 1 7   13 14 o 142.431 2.4621 204.357 4.6462  203.215 7.6871  206.100 11.745  142.176 2.7034 142.685 4.1158 -0.5091400     4.924263  
1 1 1 7   13 15 o 40.899  1.3079 16.758  0.7528  16.514  1.4185  17.034  1.6042  40.588  1.7475 41.210  1.9464 -0.6220055     2.615726  
1 1 1 7   13 16 o 74.787  2.1699 56.551  2.1725  56.226  3.6469  57.031  5.3736  74.690  2.4413 74.884  3.5880 -0.1939468     4.339767  
1 1 1 7   13 17 o 60.940  2.3367 37.953  2.0116  37.773  3.9139  38.144  4.1390  60.826  3.2173 61.055  3.3896 -0.2288933     4.673328  
1 1 1 7   13 18 o 59.232  2.1849 36.090  1.8268  35.852  3.7759  36.314  3.5388  58.983  3.2009 59.481  2.9747 -0.4988327     4.369743  
1 1 1 7   13 19 o 64.892  2.8308 45.114  2.5963  46.509  5.3316  43.789  5.0607  65.818  4.0502 63.965  3.9559 1.853062       5.661553  
1 1 1 7   13 20 o 8.3303  1.7458 0.6416  0.2149  1.2664  0.5909  0.2844  0.3377  10.788  2.7339 5.8725  2.1719 4.915686       3.491616  
1 1 1 7   13 21 o 7.3078  1.8056 0.5184  0.2302  0.4686  0.4484  0.5709  0.4729  7.0551  2.5139 7.5604  2.5924 -0.5052218     3.611113  
1 1 1 7   13 22 o 10.316  1.6477 1.1815  0.2290  1.0850  0.5715  1.2460  0.3821  9.7136  2.7925 10.918  1.7498 -1.204364      3.295497  
1 1 1 7   13 23 f 17.050  2.8988 4.1198  0.6827  4.8877  1.5511  3.5162  1.2194  18.209  4.3188 15.892  3.8678 2.317080       5.797596  
1 1 1 7   13 24 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 7   14 0  o 195.209 1.9411 381.142 5.3386  374.023 10.111  389.107 11.311  193.291 2.6154 197.128 2.8689 -3.837250      3.882141  
1 1 1 7   14 1  o 174.360 2.1946 304.428 5.4104  299.921 10.659  309.075 10.988  173.052 3.0797 175.669 3.1275 -2.617004      4.389229  
1 1 1 7   14 2  o 220.423 2.4657 484.176 7.3025  472.674 12.242  501.181 18.099  217.271 2.8172 223.575 4.0476 -6.303726      4.931470  
1 1 1 7   14 3  o 160.511 1.8520 257.960 4.2038  261.497 8.4633  254.470 8.3524  161.604 2.6185 159.418 2.6197 2.186234       3.703969  
1 1 1 7   14 4  o 78.791  1.3670 61.748  1.4727  64.720  3.5153  59.606  2.5345  80.403  2.1860 77.180  1.6419 3.222900       2.733993  
1 1 1 7   14 5  o 106.543 1.4971 113.487 2.2435  116.132 4.8091  111.175 4.2052  107.698 2.2327 105.388 1.9951 2.310326       2.994221  
1 1 1 7   14 6  o 61.917  1.5799 38.296  1.3633  39.403  3.0530  37.404  2.4632  62.715  2.4340 61.120  2.0150 1.593994       3.159878  
1 1 1 7   14 7  o 191.106 1.7357 366.945 4.6467  377.137 8.6967  355.251 9.9779  194.001 2.2414 188.211 2.6507 5.790146       3.471345  
1 1 1 7   14 8  o 78.286  2.5731 62.933  2.2730  65.155  3.3306  58.157  7.1576  80.649  2.0649 75.922  4.7138 4.727760       5.146252  
1 1 1 7   14 9  o 104.095 1.9263 108.742 2.8040  108.316 5.1554  109.250 6.1480  103.906 2.4808 104.284 2.9477 -0.3773499     3.852700  
1 1 1 7   14 10 o 117.202 2.5251 137.833 3.9221  140.682 9.9507  135.979 6.4739  118.039 4.2150 116.365 2.7817 1.674133       5.050184  
1 1 1 7   14 11 o 28.015  1.2768 7.8517  0.5049  7.1601  0.9731  8.5975  1.0495  26.734  1.8200 29.295  1.7913 -2.561577      2.553647  
1 1 1 7   14 12 o 66.139  1.8428 43.650  1.7008  41.214  3.0596  46.699  3.8297  64.094  2.3868 68.183  2.8084 -4.088806      3.685606  
1 1 1 7   14 13 o 205.165 2.3121 422.473 6.5091  415.507 11.348  431.842 15.264  203.365 2.7901 206.965 3.6876 -3.599960      4.624177  
1 1 1 7   14 14 o 91.057  1.7134 83.351  2.1420  82.832  4.9703  83.743  3.7642  90.751  2.7385 91.362  2.0600 -0.6114273     3.426791  
1 1 1 7   14 15 o 39.160  1.3554 15.395  0.7439  15.500  1.3842  15.274  1.6081  39.314  1.7605 39.006  2.0613 0.3080215      2.710790  
1 1 1 7   14 16 o 33.536  1.4024 11.628  0.6273  13.224  1.1061  9.5380  1.4490  36.306  1.5233 30.765  2.3550 5.541403       2.804744  
1 1 1 7   14 17 o 67.096  2.3367 45.949  2.1918  44.729  4.0012  47.427  4.8467  66.239  3.0203 67.953  3.5663 -1.714027      4.673367  
1 1 1 7   14 18 o 35.907  1.6434 13.143  0.8271  13.412  1.5481  12.835  1.7758  36.352  2.1293 35.461  2.5039 0.8907738      3.286832  
1 1 1 7   14 19 o 29.963  2.3528 9.5393  0.9176  8.9329  2.3197  9.9362  1.5180  28.830  4.0231 31.097  2.4408 -2.266989      4.705599  
1 1 1 7   14 20 o 28.384  2.0106 8.5031  0.7809  8.4573  1.8188  8.5375  1.3684  28.099  3.2365 28.670  2.3865 -0.5708332     4.021235  
1 1 1 7   14 21 o 10.983  1.9606 1.3450  0.3242  0.7058  0.6382  2.0049  0.6588  8.4220  2.9992 13.544  2.5261 -5.122458      3.921231  
1 1 1 7   14 22 o 12.117  2.1517 1.7653  0.3664  1.4867  0.8744  1.9662  0.6305  11.005  3.5205 13.229  2.4748 -2.223835      4.303305  
1 1 1 7   14 23 o 7.0946  1.9162 0.5077  0.2483  0.7095  0.6759  0.3905  0.3926  7.9313  3.0379 6.2578  2.3363 1.673509       3.832352  
1 1 1 7   15 0  o 103.106 1.8835 106.850 2.7228  100.482 5.7566  112.565 5.1665  100.169 2.8734 106.042 2.4360 -5.873055      3.767088  
1 1 1 7   15 1  o 272.997 2.2737 745.302 8.7595  709.028 16.693  785.352 18.431  266.034 3.1374 279.961 3.2917 -13.92728      4.547338  
1 1 1 7   15 2  o 17.939  0.8765 3.1169  0.2129  2.6399  0.3504  3.8556  0.5426  16.246  1.0785 19.632  1.3820 -3.385941      1.753024  
1 1 1 7   15 3  o 81.944  1.7240 67.440  1.8691  68.186  3.1015  66.309  4.7039  82.540  1.8788 81.348  2.8912 1.191513       3.448038  
1 1 1 7   15 4  o 85.807  1.4509 73.700  1.7605  74.230  3.5585  73.182  3.4842  86.111  2.0662 85.503  2.0375 0.6088104      2.901833  
1 1 1 7   15 5  o 28.623  1.3017 8.1772  0.5138  8.0210  0.9044  8.3828  1.1897  28.311  1.5974 28.935  2.0558 -0.6245346     2.603458  
1 1 1 7   15 6  o 45.558  1.4489 20.243  0.8565  18.583  1.3507  23.121  2.3412  43.087  1.5674 48.029  2.4373 -4.942074      2.897741  
1 1 1 7   15 7  o 82.401  1.5041 68.445  1.7073  71.362  3.0624  64.770  3.8583  84.418  1.8138 80.384  2.3999 4.034294       3.008252  
1 1 1 7   15 8  o 64.097  1.3382 40.830  1.1733  43.291  2.8065  39.063  2.0163  65.730  2.1349 62.464  1.6140 3.265320       2.676301  
1 1 1 7   15 9  o 68.813  1.9844 46.907  1.6317  45.606  2.4312  49.563  4.9617  67.470  1.8017 70.155  3.5363 -2.684402      3.968803  
1 1 1 7   15 10 o 97.809  2.0944 95.690  2.7840  93.442  4.7558  98.865  6.7148  96.503  2.4641 99.115  3.3874 -2.612389      4.188764  
1 1 1 7   15 11 o 43.967  1.2306 19.245  0.7519  18.310  1.3379  20.444  1.7167  42.762  1.5643 45.171  1.9002 -2.409157      2.461248  
1 1 1 7   15 12 o 164.769 2.0682 271.329 4.5777  264.388 7.6697  281.605 11.355  162.321 2.3625 167.218 3.3953 -4.896759      4.136333  
1 1 1 7   15 13 o 76.757  2.0331 58.171  1.9935  55.199  3.1200  63.430  5.5216  74.188  2.1028 79.326  3.4803 -5.138542      4.066228  
1 1 1 7   15 14 o 81.991  2.3989 66.618  2.6043  62.114  4.2261  73.850  6.7867  78.585  2.6889 85.398  3.9736 -6.812729      4.797837  
1 1 1 7   15 15 o 66.659  1.7950 44.938  1.6731  47.129  3.1369  42.434  3.5855  68.451  2.2913 64.866  2.7637 3.584938       3.590047  
1 1 1 7   15 16 o 44.994  1.2856 20.273  0.8064  19.596  1.4552  21.114  1.8090  44.175  1.6470 45.812  1.9743 -1.637226      2.571112  
1 1 1 7   15 17 o 20.762  1.2614 4.3655  0.3670  3.6425  0.7269  5.1027  0.7411  19.005  1.9123 22.519  1.6456 -3.513643      2.522882  
1 1 1 7   15 18 o 25.238  1.5196 6.4978  0.5379  6.0506  1.1288  6.9049  1.0277  24.374  2.3156 26.103  1.9685 -1.729567      3.039259  
1 1 1 7   15 19 o 54.025  3.9253 33.350  2.9939  35.721  6.2713  31.184  5.7290  55.771  5.6224 52.279  5.4792 3.492096       7.850619  
1 1 1 7   15 20 o 14.857  1.7803 2.4125  0.3269  2.0780  0.8438  2.6241  0.5337  13.679  3.1478 16.036  1.6642 -2.356878      3.560621  
1 1 1 7   15 21 o 13.493  2.0286 2.0827  0.3633  1.6737  0.8933  2.3631  0.6123  11.957  3.5087 15.029  2.0372 -3.072454      4.057182  
1 1 1 7   15 22 o 20.370  2.2439 5.0002  0.6041  4.2103  1.3121  5.6743  1.1197  18.159  3.7408 22.582  2.4792 -4.423155      4.487804  
1 1 1 7   15 23 o 11.550  2.8865 1.7176  0.6656  1.7176  0.6656  ?       ?       11.550  2.8865 ?       ?      ?              ?         
1 1 1 7   16 0  o 87.362  1.5207 76.509  1.8741  73.441  3.8446  79.426  3.6566  85.647  2.2444 89.077  2.0525 -3.430359      3.041415  
1 1 1 7   16 1  o 116.860 1.5764 136.274 2.4445  138.934 6.1894  134.538 4.0402  117.771 2.6277 115.948 1.7423 1.823524       3.152828  
1 1 1 7   16 2  o 174.087 2.2037 303.768 5.4250  308.694 10.932  298.915 10.769  175.489 3.1147 172.686 3.1182 2.802536       4.407331  
1 1 1 7   16 3  o 204.553 2.4705 421.883 6.7017  430.511 11.192  409.005 16.703  207.299 2.6995 201.807 4.1384 5.491959       4.941071  
1 1 1 7   16 4  o 120.367 1.3277 144.685 2.2005  147.617 5.1107  142.468 3.8642  121.419 2.1046 119.314 1.6194 2.104843       2.655458  
1 1 1 7   16 5  o 90.550  1.2443 82.178  1.5863  80.364  3.3296  83.829  3.0298  89.588  1.8583 91.512  1.6554 -1.923233      2.488691  
1 1 1 7   16 6  o 105.208 1.8004 111.438 2.6497  116.796 4.9727  105.326 5.6721  107.952 2.3032 102.464 2.7678 5.488235       3.600779  
1 1 1 7   16 7  o 96.336  1.5885 93.391  1.9930  91.298  5.1574  94.710  3.2481  95.409  2.7028 97.264  1.6697 -1.855278      3.176989  
1 1 1 7   16 8  o 23.170  1.3899 5.4079  0.4519  5.9227  0.8788  4.8627  0.9305  24.315  1.8070 22.025  2.1123 2.290274       2.779782  
1 1 1 7   16 9  o 94.153  1.3393 88.656  1.7750  91.743  3.7971  85.946  3.3332  95.680  1.9843 92.626  1.7993 3.054451       2.678583  
1 1 1 7   16 10 o 14.648  1.0662 2.1415  0.2199  2.2782  0.4729  2.0226  0.4109  15.083  1.5677 14.213  1.4456 0.8699808      2.132462  
1 1 1 7   16 11 o 68.211  1.9203 46.226  1.7282  44.470  2.8141  49.021  4.4787  66.604  2.1125 69.818  3.2074 -3.213905      3.840587  
1 1 1 7   16 12 o 50.790  1.4440 25.615  1.0074  24.149  1.7389  27.633  2.3947  49.095  1.7709 52.484  2.2814 -3.389252      2.888058  
1 1 1 7   16 13 o 77.313  2.0577 59.951  2.1427  59.078  3.6172  61.220  5.2566  76.706  2.3578 77.919  3.3731 -1.212700      4.115490  
1 1 1 7   16 14 o 65.216  1.8241 42.789  1.5985  42.950  2.7046  42.557  3.9084  65.427  2.0669 65.006  3.0062 0.4207306      3.648177  
1 1 1 7   16 15 o 91.631  2.4384 84.764  2.8109  83.501  4.3883  87.015  7.8198  91.040  2.4101 92.223  4.2396 -1.183014      4.876757  
1 1 1 7   16 16 o 36.444  1.6578 13.268  0.8307  12.336  1.4325  14.556  1.9771  34.982  2.0475 37.905  2.6079 -2.923420      3.315687  
1 1 1 7   16 17 o 40.308  1.5835 16.467  0.9024  16.395  1.8257  16.538  1.7845  40.213  2.2700 40.403  2.2084 -0.1900444     3.167032  
1 1 1 7   16 18 o 25.785  1.5008 6.7543  0.5468  7.1309  1.1269  6.3993  1.0624  26.481  2.1277 25.088  2.1173 1.393141       3.001685  
1 1 1 7   16 19 o 43.163  7.1583 30.594  4.3270  27.242  9.2527  33.539  8.1279  38.189  11.318 48.137  8.7669 -9.947922      14.31663  
1 1 1 7   16 20 o 28.759  2.0344 8.9283  0.8026  8.0651  1.7860  9.6328  1.4577  27.204  3.2826 30.315  2.4042 -3.111338      4.068836  
1 1 1 7   16 21 o 18.452  1.8176 3.6780  0.4705  4.1968  0.9441  3.1628  0.9377  19.848  2.3784 17.056  2.7490 2.792320       3.635110  
1 1 1 7   16 22 o 8.9048  2.1866 0.8838  0.2987  0.9974  0.9891  0.8346  0.4280  9.3085  3.6507 8.5011  2.4078 0.8073683      4.373222  
1 1 1 7   16 23 o 7.9400  3.1377 0.7804  0.7355  0.7804  0.7355  ?       ?       7.9400  3.1377 ?       ?      ?              ?         
1 1 1 7   17 0  o 126.665 2.0084 160.750 3.5975  162.894 7.2522  158.639 7.1386  127.503 2.8439 125.827 2.8367 1.675682       4.016791  
1 1 1 7   17 1  o 146.816 1.9462 215.964 4.0317  216.034 7.7613  215.888 8.3899  146.851 2.6426 146.780 2.8580 0.7159424E-01  3.892464  
1 1 1 7   17 2  o 108.624 1.5888 117.999 2.4326  121.428 5.1471  114.925 4.6126  110.113 2.3372 107.136 2.1527 2.977066       3.177499  
1 1 1 7   17 3  o 47.405  1.1706 22.126  0.7417  24.391  1.8949  20.669  1.2186  49.359  1.9195 45.451  1.3406 3.908398       2.341285  
1 1 1 7   17 4  o 31.694  1.1472 9.9020  0.5045  8.7207  0.8808  11.485  1.1807  29.518  1.4920 33.871  1.7430 -4.352116      2.294337  
1 1 1 7   17 5  o 89.986  1.5056 81.090  1.9150  83.289  3.9279  78.997  3.7369  91.174  2.1541 88.798  2.1042 2.376610       3.011229  
1 1 1 7   17 6  o 69.919  2.0888 48.928  1.6579  48.713  2.4056  49.406  5.3336  69.753  1.7244 70.086  3.8051 -0.3328247     4.177579  
1 1 1 7   17 7  o 139.939 1.9297 196.585 3.8180  194.086 7.6987  199.042 7.5742  139.049 2.7683 140.829 2.6891 -1.779266      3.859425  
1 1 1 7   17 8  o 65.204  1.4978 42.458  1.2441  41.999  1.9649  43.251  3.3913  64.765  1.5170 65.643  2.5831 -0.8785400     2.995581  
1 1 1 7   17 9  o 52.043  1.6310 26.641  1.1113  24.913  1.7787  29.518  2.9618  49.869  1.7833 54.218  2.7313 -4.348854      3.261980  
1 1 1 7   17 10 o 41.993  1.3233 17.578  0.7750  16.776  1.3946  18.582  1.7442  40.926  1.7038 43.060  2.0253 -2.133480      2.646690  
1 1 1 7   17 11 o 143.999 2.3685 208.937 4.7701  210.690 8.8133  206.868 10.398  144.743 3.0445 143.255 3.6292 1.488113       4.737052  
1 1 1 7   17 12 o 80.325  2.3331 64.822  2.6257  63.253  4.8326  66.688  5.7497  79.303  3.0469 81.347  3.5341 -2.043915      4.666185  
1 1 1 7   17 13 o 185.586 2.2029 346.812 5.6129  345.356 9.8361  348.746 13.073  185.326 2.6537 185.847 3.5170 -0.5209503     4.405893  
1 1 1 7   17 14 o 46.759  1.4354 21.367  0.9108  18.572  1.5106  25.611  2.2939  43.033  1.7551 50.485  2.2719 -7.451809      2.870855  
1 1 1 7   17 15 o 28.382  1.2580 8.1614  0.4837  8.5313  0.8415  7.6613  1.1378  29.166  1.4425 27.598  2.0614 1.568598       2.516000  
1 1 1 7   17 16 o 34.297  1.6397 11.822  0.7760  11.327  1.3595  12.480  1.8080  33.511  2.0284 35.084  2.5767 -1.572639      3.279326  
1 1 1 7   17 17 o 22.887  1.3955 5.3129  0.4474  4.2990  0.8609  6.4097  0.9313  20.593  2.0904 25.182  1.8492 -4.589378      2.790933  
1 1 1 7   17 18 o 18.448  1.3884 3.4550  0.3602  3.6168  0.7766  3.3150  0.6719  18.833  2.0617 18.063  1.8600 0.7700615      2.776737  
1 1 1 7   17 19 o 34.390  2.7946 13.365  1.1219  11.758  3.2252  14.221  1.7202  31.715  5.0846 37.064  2.3206 -5.349642      5.589175  
1 1 1 7   17 20 o 7.4455  1.5783 0.5633  0.1669  0.7244  0.4564  0.4704  0.2632  8.2324  2.5291 6.6586  1.8888 1.573792       3.156512  
1 1 1 7   17 21 o 11.597  1.7748 1.5445  0.2854  1.0645  0.6375  1.9336  0.5167  9.6316  2.9950 13.562  1.9050 -3.930636      3.549556  
1 1 1 7   17 22 o 11.802  2.4150 1.7693  0.3872  2.0318  1.2209  1.6474  0.5671  11.726  4.1511 11.877  2.4692 -0.1511374     4.829965  
1 1 1 7   17 23 o 7.0253  2.2874 0.5957  0.3681  0.5957  0.3681  ?       ?       7.0253  2.2874 ?       ?      ?              ?         
1 1 1 7   18 0  o 88.065  1.4313 77.659  1.7823  75.934  3.5595  79.389  3.5697  87.084  2.0437 89.046  2.0044 -1.961372      2.862602  
1 1 1 7   18 1  o 32.342  1.3579 10.606  0.6097  12.820  1.2115  8.3623  1.2273  35.788  1.6926 28.896  2.1237 6.891674       2.715727  
1 1 1 7   18 2  o 88.359  2.1007 78.493  2.5221  79.395  4.3557  77.253  5.9913  89.008  2.4468 87.710  3.4154 1.298119       4.201419  
1 1 1 7   18 3  o 94.762  1.0929 89.921  1.4450  89.512  3.1877  90.260  2.6433  94.557  1.6856 94.968  1.3917 -0.4118042     2.185875  
1 1 1 7   18 4  o 98.624  1.5137 96.986  2.0750  101.795 4.7180  93.210  3.7041  100.778 2.3408 96.471  1.9198 4.307358       3.027377  
1 1 1 7   18 5  o 52.945  1.5345 27.264  0.9879  25.543  1.4756  30.751  2.9893  50.518  1.4605 55.372  2.6993 -4.853970      3.069062  
1 1 1 7   18 6  o 78.038  1.2856 60.916  1.4031  60.097  2.5723  61.899  3.0868  77.472  1.6602 78.604  1.9635 -1.132736      2.571285  
1 1 1 7   18 7  o 119.060 1.8284 143.200 2.9609  148.203 5.1653  136.480 6.9377  121.585 2.1242 116.535 2.9767 5.049652       3.656855  
1 1 1 7   18 8  o 85.386  1.2640 73.042  1.5231  73.210  2.9395  72.861  3.1611  85.494  1.7191 85.279  1.8534 0.2151947      2.527927  
1 1 1 7   18 9  o 26.257  1.7094 6.9941  0.5703  7.2153  0.9115  6.6244  1.5237  26.840  1.6980 25.675  2.9672 1.164751       3.418724  
1 1 1 7   18 10 o 42.461  1.2949 18.027  0.7452  17.847  1.2720  18.280  1.7992  42.220  1.5064 42.703  2.1066 -0.4832230     2.589797  
1 1 1 7   18 11 o 97.287  1.9110 94.939  2.6043  93.474  4.8008  96.677  5.6919  96.500  2.4874 98.073  2.9019 -1.572838      3.822078  
1 1 1 7   18 12 o 92.401  2.4435 86.032  2.9688  85.749  4.8686  86.474  7.6082  92.371  2.6354 92.431  4.1156 -0.6037140E-01 4.887039  
1 1 1 7   18 13 o 51.822  1.5236 26.797  1.0390  26.243  1.6953  27.674  2.6840  51.173  1.6565 52.472  2.5576 -1.298470      3.047141  
1 1 1 7   18 14 o 41.325  1.3685 17.155  0.7989  15.973  1.5740  18.375  1.6224  39.875  1.9736 42.776  1.8964 -2.900787      2.737063  
1 1 1 7   18 15 o 25.011  1.2928 6.3266  0.4515  7.6808  0.9247  5.0343  0.8824  27.653  1.6720 22.369  1.9723 5.284760       2.585652  
1 1 1 7   18 16 o 64.035  2.4942 42.139  2.2151  41.837  3.9754  42.520  5.0028  63.975  3.1070 64.095  3.9027 -0.1198196     4.988376  
1 1 1 7   18 17 o 36.380  1.5859 13.450  0.8152  14.089  1.6839  12.851  1.5803  37.211  2.2627 35.550  2.2226 1.660557       3.171699  
1 1 1 7   18 18 o 31.612  1.8338 10.328  0.8135  9.7738  1.7130  10.829  1.5492  30.730  2.7872 32.494  2.3839 -1.763519      3.667609  
1 1 1 7   18 19 o 10.906  1.7620 1.3320  0.2121  0.9857  0.7697  1.4637  0.2928  9.7751  3.3076 12.037  1.2161 -2.261734      3.524061  
1 1 1 7   18 20 o 8.5392  1.7643 0.7798  0.2263  0.3922  0.6869  0.9702  0.3374  7.5380  3.0147 9.5404  1.8338 -2.002387      3.528609  
1 1 1 7   18 21 f 25.740  3.4908 9.2399  1.1541  8.6133  2.8433  9.6679  1.9425  22.884  6.0998 28.597  3.3964 -5.712973      6.981610  
1 1 1 7   18 22 o 7.1017  1.8190 0.5194  0.2131  0.7898  0.6137  0.3755  0.3265  8.1741  2.9381 6.0294  2.1455 2.144711       3.638050  
1 1 1 7   19 0  o 58.532  1.5027 34.343  1.1815  34.210  2.8939  34.434  1.9966  58.417  2.4769 58.647  1.7023 -0.2293282     3.005461  
1 1 1 7   19 1  o 121.796 2.3929 149.072 4.1196  150.983 8.1346  147.111 8.3466  122.598 3.3176 120.994 3.4492 1.604065       4.785732  
1 1 1 7   19 2  o 72.018  1.0014 51.869  1.0156  51.178  1.9206  52.645  2.1555  71.512  1.3428 72.523  1.4861 -1.011703      2.002894  
1 1 1 7   19 3  o 77.725  1.2203 60.383  1.3282  59.227  2.4431  61.760  2.9107  76.919  1.5881 78.532  1.8532 -1.613197      2.440578  
1 1 1 7   19 4  o 115.536 1.8164 134.484 2.8662  138.191 5.0238  129.559 6.6735  117.446 2.1388 113.627 2.9366 3.819748       3.632893  
1 1 1 7   19 5  o 68.027  1.1920 46.621  1.1170  48.588  2.0034  44.143  2.5247  69.671  1.4378 66.383  1.9016 3.287331       2.383977  
1 1 1 7   19 6  o 36.584  1.1467 13.537  0.5688  14.249  0.9932  12.584  1.3311  37.729  1.3162 35.439  1.8780 2.290916       2.293354  
1 1 1 7   19 7  o 20.848  1.5946 3.6517  0.3742  2.6094  0.5085  6.5570  1.4172  16.143  1.5749 25.553  2.7731 -9.410507      3.189108  
1 1 1 7   19 8  o 24.716  1.6956 5.8749  0.5040  5.3743  0.7423  6.9338  1.5701  23.166  1.6021 26.266  2.9889 -3.100256      3.391224  
1 1 1 7   19 9  o 93.617  2.7830 87.752  2.8915  86.820  4.1354  89.919  9.6121  93.056  2.2220 94.178  5.1032 -1.122551      5.565927  
1 1 1 7   19 10 f 31.799  1.5127 10.104  0.6631  9.8650  1.1649  10.419  1.5394  31.375  1.8565 32.222  2.3887 -0.8466911     3.025301  
1 1 1 7   19 11 o 83.875  1.9715 69.954  2.0938  67.986  3.2711  73.453  5.8176  82.353  1.9861 85.397  3.4062 -3.043961      3.942947  
1 1 1 7   19 12 o 58.205  1.6181 33.489  1.2981  30.134  2.2350  38.137  3.0965  54.806  2.0390 61.605  2.5132 -6.798435      3.236283  
1 1 1 7   19 13 o 35.649  1.2561 12.723  0.6322  12.063  1.2116  13.443  1.3222  34.686  1.7466 36.613  1.8056 -1.927032      2.512104  
1 1 1 7   19 14 o 26.611  1.3636 7.0458  0.4986  6.6185  0.8608  7.6342  1.1852  25.678  1.6761 27.544  2.1514 -1.866270      2.727270  
1 1 1 7   19 15 o 74.522  2.8176 57.125  2.8155  56.371  4.7342  58.230  6.9470  74.332  3.1845 74.713  4.6491 -0.3816528     5.635208  
1 1 1 7   19 16 o 40.344  1.6384 16.458  0.9313  14.530  1.7584  18.631  1.9802  37.839  2.3235 42.850  2.3106 -5.011822      3.276789  
1 1 1 7   19 17 o 36.220  1.6777 13.429  0.8427  13.745  1.5278  13.039  1.8794  36.784  2.0767 35.656  2.6355 1.127819       3.355350  
1 1 1 7   19 18 o 32.884  1.5930 11.227  0.7212  10.179  1.5996  12.087  1.3134  31.346  2.5516 34.421  1.9079 -3.075764      3.186016  
1 1 1 7   19 19 o 10.118  1.8886 1.1141  0.2612  1.0004  0.7149  1.1795  0.4115  9.7065  3.1875 10.529  2.0267 -0.8222742     3.777291  
1 1 1 7   19 20 o 13.490  1.6496 1.9555  0.3079  2.0450  0.6171  1.8663  0.6146  13.924  2.2161 13.057  2.4442 0.8669186      3.299288  
1 1 1 7   19 21 o 9.9251  2.3234 1.2002  0.3834  1.0131  0.7702  1.3856  0.7636  9.2769  3.2957 10.573  3.2758 -1.296393      4.646774  
1 1 1 7   19 22 o 6.0043  1.6466 0.3377  0.2009  0.4050  0.3943  0.2678  0.4097  6.2555  2.3402 5.7531  2.3169 0.5023322      3.293123  
1 1 1 7   20 0  o 119.025 1.7137 141.843 2.8815  149.876 5.9737  134.357 5.5668  122.274 2.4427 115.775 2.4041 6.498970       3.427354  
1 1 1 7   20 1  o 44.910  1.2538 20.277  0.7743  20.809  1.3752  19.590  1.7721  45.596  1.5080 44.225  2.0035 1.371246       2.507604  
1 1 1 7   20 2  o 7.1835  0.9435 0.4704  0.0890  1.0057  0.2553  0.1837  0.1367  10.025  1.2733 4.3417  1.3925 5.683589       1.886905  
1 1 1 7   20 3  o 78.283  1.2163 61.029  1.3027  59.182  2.2475  63.576  3.0986  76.895  1.4614 79.670  1.9447 -2.775253      2.432577  
1 1 1 7   20 4  o 119.377 2.0561 143.460 3.1721  144.521 5.1161  141.727 8.3484  120.079 2.1303 118.676 3.5173 1.402267       4.112114  
1 1 1 7   20 5  o 73.911  2.5986 55.659  2.2338  56.807  3.3198  53.297  6.8289  75.268  2.2053 72.555  4.7060 2.712929       5.197105  
1 1 1 7   20 6  o 43.183  1.2708 18.764  0.6917  18.986  1.0896  18.377  1.8945  43.555  1.2508 42.811  2.2126 0.7431831      2.541681  
1 1 1 7   20 7  o 61.479  1.5251 37.889  1.2115  37.870  1.9479  37.922  3.2044  61.495  1.5838 61.464  2.6067 0.3121567E-01  3.050142  
1 1 1 7   20 8  o 20.508  1.3725 4.3196  0.3738  4.7923  0.6469  3.6728  0.8852  21.879  1.4784 19.137  2.3128 2.741426       2.744904  
1 1 1 7   20 9  o 85.913  1.9039 73.330  1.9157  71.869  2.8217  76.420  5.9661  84.707  1.6656 87.120  3.4241 -2.412743      3.807701  
1 1 1 7   20 10 o 11.504  1.1810 1.2397  0.1757  0.8012  0.2742  2.0213  0.4889  8.8041  1.6180 14.205  1.7208 -5.400548      2.361982  
1 1 1 7   20 11 o 11.566  1.6103 1.4798  0.2139  1.6977  0.3210  1.0443  0.6415  13.023  1.2326 10.110  2.9754 2.912990       3.220632  
1 1 1 7   20 12 o 60.025  1.7441 36.167  1.4003  36.013  2.3470  36.394  3.4714  59.920  1.9585 60.131  2.8866 -0.2108307     3.488245  
1 1 1 7   20 13 o 17.422  1.3821 2.8835  0.3209  2.2241  0.5100  4.0032  0.8659  14.889  1.7125 19.955  2.1697 -5.066125      2.764101  
1 1 1 7   20 14 o 12.170  1.3799 1.5573  0.2228  1.9385  0.4273  1.1418  0.4657  13.899  1.5371 10.442  2.2922 3.457211       2.759879  
1 1 1 7   20 15 o 59.341  2.2423 35.441  1.8330  31.976  3.1564  40.239  4.3718  56.068  2.8148 62.613  3.4911 -6.544456      4.484508  
1 1 1 7   20 16 o 18.958  1.3441 3.4486  0.3376  2.7582  0.5334  4.6387  0.9195  16.538  1.6128 21.377  2.1506 -4.839239      2.688159  
1 1 1 7   20 17 o 19.579  1.4509 3.8927  0.3951  3.7540  0.7078  4.0680  0.8943  19.223  1.8410 19.935  2.2430 -0.7120800     2.901785  
1 1 1 7   20 18 o 15.921  1.8071 2.7747  0.3692  2.1694  0.8523  3.2373  0.6515  14.043  3.1167 17.799  1.8301 -3.756566      3.614249  
1 1 1 7   20 19 f 27.189  2.1516 7.9141  0.8076  8.8070  1.8984  7.2530  1.4056  28.282  3.3562 26.096  2.6932 2.186165       4.303181  
1 1 1 7   20 20 o 24.356  2.6694 6.6761  0.7879  8.6787  2.3261  5.6505  1.1914  25.927  4.6550 22.786  2.6142 3.140348       5.338847  
1 1 1 7   20 21 o 9.5408  2.0702 1.1016  0.3022  1.1514  0.6922  1.0630  0.5363  9.6485  3.1365 9.4331  2.7030 0.2153883      4.140476  
1 1 1 7   20 22 o 14.997  3.8080 5.5787  1.0895  6.2973  2.0393  4.7544  2.3392  17.071  5.3664 12.922  5.4042 4.149234       7.615987  
1 1 1 7   21 0  o 72.912  2.2614 53.169  2.1265  54.340  5.6795  52.468  3.3992  73.477  3.8648 72.348  2.3492 1.129189       4.522793  
1 1 1 7   21 1  o 63.524  1.9495 38.847  0.7914  38.065  0.9402  43.005  4.9986  61.688  0.7621 65.360  3.8238 -3.671944      3.899048  
1 1 1 7   21 2  o 121.945 2.1879 151.270 3.0962  154.672 4.5958  144.245 9.4888  124.260 1.8492 119.630 3.9659 4.630875       4.375847  
1 1 1 7   21 3  o 78.193  1.6717 61.105  1.7794  59.936  3.0521  62.740  4.2672  77.335  1.9733 79.050  2.6991 -1.714798      3.343481  
1 1 1 7   21 4  o 64.468  2.2730 43.864  1.3488  45.896  1.8068  37.879  5.3213  67.713  1.3341 61.224  4.3458 6.489429       4.545951  
1 1 1 7   21 5  o 89.546  1.6557 82.449  1.7244  86.280  2.5839  74.764  5.1836  92.838  1.3916 86.254  3.0049 6.584076       3.311468  
1 1 1 7   21 6  o 121.643 2.0518 149.174 3.4455  152.782 6.1699  144.610 7.8029  123.388 2.5002 119.897 3.2540 3.491035       4.103591  
1 1 1 7   21 7  o 184.907 2.6047 339.949 5.4517  332.674 7.8592  356.424 17.796  182.163 2.1572 187.650 4.7419 -5.486404      5.209493  
1 1 1 7   21 8  o 30.267  1.8863 9.2219  0.7018  9.2798  1.0799  9.1144  2.0042  30.436  1.7741 30.097  3.3295 0.3390751      3.772661  
1 1 1 7   21 9  o 168.360 2.5255 284.562 5.7741  278.917 9.8642  292.531 13.925  166.559 2.9612 170.161 4.0918 -3.601654      5.050909  
1 1 1 7   21 10 o 51.718  1.6346 26.664  1.1444  25.816  1.9367  27.891  2.7974  50.748  1.9082 52.689  2.6546 -1.940792      3.269253  
1 1 1 7   21 11 o 109.115 2.1914 119.865 3.3150  119.091 5.9359  120.843 7.5077  108.810 2.7277 109.421 3.4306 -0.6117401     4.382850  
1 1 1 7   21 12 o 79.901  2.0466 63.838  2.1405  62.235  3.4665  66.426  5.5955  78.722  2.2018 81.080  3.4506 -2.358139      4.093210  
1 1 1 7   21 13 o 19.871  1.4097 4.0040  0.3829  4.2138  0.6785  3.7323  0.8787  20.490  1.6557 19.252  2.2820 1.237795       2.819380  
1 1 1 7   21 14 o 8.6673  1.6823 0.6448  0.1993  0.2591  0.2948  1.4496  0.6152  5.6043  2.0343 11.730  2.6799 -6.126050      3.364542  
1 1 1 7   21 15 o 31.810  1.2968 10.104  0.5703  9.4086  0.9964  11.035  1.3336  30.571  1.6297 33.049  2.0176 -2.478580      2.593582  
1 1 1 7   21 16 o 39.658  1.9893 16.004  1.0375  15.443  1.6879  16.899  2.6927  38.982  2.1650 40.335  3.3380 -1.353046      3.978575  
1 1 1 7   21 17 o 9.7659  1.3965 0.9438  0.1859  1.5015  0.4651  0.5724  0.3098  12.152  1.9137 7.3802  2.0343 4.771393       2.792925  
1 1 1 7   21 18 o 21.868  1.8823 4.8956  0.5606  5.8804  1.3960  4.2346  0.9369  23.535  2.9658 20.201  2.3188 3.334175       3.764669  
1 1 1 7   21 19 o 11.669  2.0441 1.2830  0.2916  2.6860  0.9855  0.6936  0.4140  15.314  3.3113 8.0233  2.3976 7.290594       4.088209  
1 1 1 7   21 20 o 18.500  1.7474 3.7261  0.4513  3.5299  0.8164  3.9687  1.0093  18.090  2.2564 18.909  2.6688 -0.8187027     3.494807  
1 1 1 7   21 21 o 12.927  2.2023 2.1727  0.4275  1.3782  0.9191  2.8637  0.7993  10.111  3.5994 15.743  2.5387 -5.632117      4.404655  
1 1 1 7   21 22 o 8.3613  3.0886 0.9901  0.6825  0.9901  0.6825  ?       ?       8.3613  3.0886 ?       ?      ?              ?         
1 1 1 7   22 0  o 33.747  1.8217 11.302  0.8315  12.184  2.0546  10.702  1.3969  34.821  2.9503 32.673  2.1377 2.147789       3.643325  
1 1 1 7   22 1  o 39.537  2.0278 15.591  1.1230  17.152  2.5021  14.320  2.0374  41.309  3.0285 37.765  2.6976 3.544277       4.055686  
1 1 1 7   22 2  o 50.536  2.6242 25.730  1.8746  25.407  3.6689  26.067  3.8329  50.218  3.6530 50.854  3.7685 -0.6355171     5.248410  
1 1 1 7   22 3  o 72.560  4.4540 53.857  1.7662  53.888  2.0535  53.665  12.624  73.369  1.3994 71.750  8.7974 1.619263       8.908029  
1 1 1 7   22 4  o 79.893  2.3885 64.450  2.4942  65.221  4.0810  63.239  6.4148  80.618  2.5311 79.168  4.0514 1.450279       4.777045  
1 1 1 7   22 5  o 72.743  3.0925 53.113  2.1393  52.736  2.8526  54.242  8.5551  72.541  1.9662 72.945  5.8641 -0.4041214     6.184937  
1 1 1 7   22 6  o 10.192  1.6563 0.8926  0.1673  0.7182  0.2169  1.4809  0.7313  8.4706  1.2802 11.912  3.0552 -3.441800      3.312552  
1 1 1 7   22 7  o 134.828 1.7486 181.931 2.9800  180.680 4.6782  184.125 8.2093  134.305 1.7416 135.351 3.0326 -1.045944      3.497127  
1 1 1 7   22 8  o 156.508 2.6240 243.358 4.9672  235.620 7.4617  258.768 14.858  153.218 2.4350 159.797 4.6490 -6.578964      5.248084  
1 1 1 7   22 9  o 62.542  2.0922 39.467  1.7491  40.074  2.9488  38.583  4.2993  63.198  2.3329 61.885  3.4737 1.313499       4.184367  
1 1 1 7   22 10 o 61.091  1.6158 37.300  1.3451  36.416  2.3084  38.535  3.2234  60.262  1.9153 61.919  2.6029 -1.656620      3.231612  
1 1 1 7   22 11 o 207.621 3.2385 435.831 9.0752  425.087 15.335  451.406 22.232  205.061 3.7392 210.182 5.2888 -5.120880      6.477083  
1 1 1 7   22 12 o 60.411  1.6815 36.580  1.3817  35.773  2.3652  37.712  3.3230  59.674  1.9818 61.148  2.7172 -1.473919      3.363095  
1 1 1 7   22 13 o 65.143  2.2044 42.689  1.9428  41.010  3.2799  45.129  4.7654  63.730  2.5733 66.556  3.5800 -2.825333      4.408889  
1 1 1 7   22 14 o 40.234  1.6549 16.099  0.9110  14.559  1.5459  18.310  2.2179  37.988  2.0347 42.481  2.6105 -4.493027      3.309818  
1 1 1 7   22 15 o 52.198  1.9305 27.724  1.4097  26.038  2.5571  29.797  3.1419  50.523  2.5306 53.874  2.9160 -3.351067      3.860975  
1 1 1 7   22 16 o 41.979  2.0193 18.250  1.1228  18.303  1.8673  18.170  2.8163  42.342  2.2051 41.617  3.3836 0.7257080      4.038692  
1 1 1 7   22 17 o 41.482  2.4708 18.488  1.4488  19.040  2.8894  17.934  2.9056  42.157  3.4269 40.807  3.5602 1.350346       4.941545  
1 1 1 7   22 18 o 15.767  1.8510 2.6347  0.4011  3.1741  0.8837  2.1864  0.7344  17.360  2.5453 14.173  2.6881 3.186555       3.701939  
1 1 1 7   22 19 o 9.6006  1.9081 0.8914  0.1973  1.2975  0.8526  0.7691  0.2568  10.673  3.4811 8.5282  1.5638 2.144788       3.816175  
1 1 1 7   22 20 o 19.319  3.1564 5.2417  0.8399  5.0021  1.8658  5.4379  1.5276  18.113  4.9927 20.524  3.8632 -2.411043      6.312773  
1 1 1 7   22 21 o 8.2228  2.0373 0.8228  0.2996  0.6207  0.7221  0.9661  0.5121  7.6327  3.0750 8.8128  2.6733 -1.180063      4.074603  
1 1 1 7   23 0  o 58.348  2.9274 34.393  2.4043  34.936  4.5812  33.794  5.0597  58.864  3.8913 57.832  4.3745 1.032406       5.854798  
1 1 1 7   23 1  o 184.688 3.5682 346.612 9.2816  364.741 18.033  327.383 19.126  189.820 4.7500 179.556 5.3259 10.26350       7.136342  
1 1 1 7   23 2  o 49.466  2.2030 24.188  1.3634  26.074  3.8935  23.172  2.0980  50.858  3.8278 48.075  2.1820 2.783321       4.406039  
1 1 1 7   23 3  o 66.811  2.5552 44.929  2.3952  44.486  4.4535  45.445  5.1826  66.489  3.3491 67.132  3.8600 -0.6436157     5.110368  
1 1 1 7   23 4  o 128.048 1.7563 164.825 2.8253  165.599 4.4273  163.460 7.8084  128.579 1.7216 127.517 3.0617 1.061356       3.512545  
1 1 1 7   23 5  o 108.577 1.9135 122.019 2.1672  126.878 3.0504  110.096 7.4853  112.585 1.3547 104.569 3.5791 8.015793       3.826926  
1 1 1 7   23 6  o 76.337  2.5811 57.579  1.8693  56.460  2.4801  61.001  7.5896  75.083  1.6516 77.590  4.8909 -2.506775      5.162194  
1 1 1 7   23 7  o 102.691 1.6499 105.846 2.3925  107.032 4.6566  104.593 4.9208  103.294 2.2541 102.087 2.4101 1.206757       3.299893  
1 1 1 7   23 8  o 50.751  1.9998 25.961  1.1665  26.102  1.7111  25.660  3.6646  51.047  1.6760 50.456  3.6315 0.5910492      3.999624  
1 1 1 7   23 9  o 71.575  1.6643 51.078  1.4816  50.206  2.2853  52.685  4.2128  70.789  1.6142 72.361  2.9109 -1.571747      3.328525  
1 1 1 7   23 10 f 94.910  2.1092 89.707  2.4350  87.515  3.6813  93.988  7.1922  93.405  1.9706 96.415  3.7298 -3.009544      4.218392  
1 1 1 7   23 11 o 113.986 2.2677 131.284 3.6497  130.330 7.5246  132.183 7.0871  113.545 3.3135 114.428 3.0968 -0.8825150     4.535335  
1 1 1 7   23 12 o 35.434  1.3500 12.286  0.6396  10.964  1.0411  14.392  1.6585  33.055  1.5748 37.812  2.1931 -4.756317      2.699976  
1 1 1 7   23 13 o 68.566  3.2641 48.588  3.1134  45.234  5.5364  52.897  7.1138  66.129  4.1860 71.003  5.0095 -4.874138      6.528282  
1 1 1 7   23 14 o 40.902  1.5980 16.922  0.9173  16.635  1.7044  17.258  1.9864  40.561  2.1011 41.242  2.4082 -0.6811142     3.195908  
1 1 1 7   23 15 o 27.224  1.4272 7.5363  0.5076  7.6081  0.8299  7.4233  1.3067  27.475  1.5103 26.974  2.4221 0.5008259      2.854386  
1 1 1 7   23 16 o 17.336  1.4647 2.8549  0.3175  2.3578  0.4732  3.8685  0.9647  15.273  1.5490 19.400  2.4863 -4.127233      2.929347  
1 1 1 7   23 17 o 16.964  1.4995 2.9295  0.3537  2.6319  0.6239  3.3192  0.8169  16.020  1.9471 17.908  2.2808 -1.887859      2.998918  
1 1 1 7   23 18 o 15.490  2.3327 2.7526  0.4779  2.3182  1.1883  3.0449  0.7995  13.961  4.0309 17.018  2.3490 -3.056658      4.665409  
1 1 1 7   23 19 o 12.543  2.0718 1.8383  0.3574  1.5922  0.8247  2.0265  0.6308  11.549  3.3659 13.537  2.4167 -1.988729      4.143642  
1 1 1 7   23 20 o 12.977  2.2468 2.0312  0.3938  2.8044  0.9994  1.5284  0.6498  14.759  3.4452 11.194  2.8852 3.564766       4.493688  
1 1 1 7   23 21 o 5.5639  1.5650 0.2654  0.1719  0.3114  0.4705  0.2389  0.2707  6.0479  2.4645 5.0799  1.9294 0.9679956      3.129906  
1 1 1 7   24 0  o 36.474  1.8240 13.203  0.8442  13.925  2.3412  12.795  1.3202  37.213  3.1456 35.736  1.8472 1.477562       3.647908  
1 1 1 7   24 1  o 53.893  3.1775 29.406  2.4123  30.047  4.6292  28.709  5.0373  54.539  4.2439 53.246  4.7302 1.293060       6.354970  
1 1 1 7   24 2  o 73.571  2.8602 53.999  2.7032  52.175  4.2780  57.129  7.3433  72.056  2.9685 75.085  4.8899 -3.029289      5.720457  
1 1 1 7   24 3  o 40.713  2.2606 16.757  1.2886  17.993  2.4542  15.391  2.7131  42.322  2.8995 39.104  3.4690 3.217438       4.521162  
1 1 1 7   24 4  o 138.652 1.6070 189.516 2.4568  184.715 3.4831  201.012 8.3383  135.851 1.2820 141.453 2.9474 -5.602463      3.214086  
1 1 1 7   24 5  o 90.705  2.5681 83.138  2.3165  83.409  3.1543  82.390  8.7216  91.249  1.7284 90.161  4.8366 1.088318       5.136193  
1 1 1 7   24 6  o 77.447  1.3791 60.049  1.4982  59.159  2.7778  61.091  3.2523  76.837  1.8076 78.056  2.0833 -1.218796      2.758168  
1 1 1 7   24 7  o 112.809 2.5851 129.181 3.5533  131.218 5.4500  125.365 10.210  114.355 2.3829 111.263 4.5882 3.091537       5.170124  
1 1 1 7   24 8  o 38.353  1.6396 14.701  0.6897  14.605  0.9809  14.929  2.3240  38.194  1.2840 38.513  3.0172 -0.3184738     3.279101  
1 1 1 7   24 9  o 27.903  1.2773 7.9735  0.4827  8.9687  0.8671  6.7234  1.0891  29.923  1.4488 25.884  2.1039 4.038826       2.554511  
1 1 1 7   24 10 o 129.460 2.6743 168.923 4.6840  165.324 7.9508  174.083 11.400  128.047 3.1047 130.873 4.3553 -2.826447      5.348605  
1 1 1 7   24 11 o 102.867 3.1344 108.352 4.4579  107.514 7.9357  109.426 10.172  102.716 3.8629 103.018 4.9371 -0.3017654     6.268748  
1 1 1 7   24 12 o 46.612  1.6682 21.975  1.0331  22.196  1.7244  21.645  2.5769  46.987  1.8349 46.238  2.7866 0.7485237      3.336449  
1 1 1 7   24 13 o 11.153  1.1736 1.1286  0.1587  0.8838  0.2287  1.6839  0.5184  9.3856  1.2181 12.920  2.0064 -3.534121      2.347217  
1 1 1 7   24 14 o 18.628  1.3300 3.3981  0.3279  2.9991  0.5254  4.0607  0.8725  17.255  1.5225 20.001  2.1811 -2.746332      2.659953  
1 1 1 7   24 15 o 22.189  1.3098 5.0006  0.4009  5.0462  0.7135  4.9422  0.9153  22.345  1.5965 22.033  2.0770 0.3116245      2.619698  
1 1 1 7   24 16 o 24.491  1.6449 6.3616  0.5136  6.9489  0.8459  5.4540  1.3076  26.164  1.6166 22.818  2.8652 3.345295       3.289808  
1 1 1 7   24 17 o 22.477  2.1876 5.3218  0.6501  5.9684  1.6916  4.9182  1.0560  23.268  3.6350 21.685  2.4348 1.583757       4.375120  
1 1 1 7   24 18 f 22.798  2.5265 5.9111  0.7517  6.3272  1.8551  5.6276  1.2638  22.822  4.2231 22.774  2.7747 0.4775810E-01  5.053041  
1 1 1 7   24 19 o 8.6107  1.9964 0.7671  0.2433  1.1802  0.7711  0.5768  0.3554  9.9666  3.3105 7.2548  2.2321 2.711815       3.992712  
1 1 1 7   24 20 o 15.307  2.5319 3.1382  0.5381  3.7665  1.1638  2.5980  1.0007  16.797  3.5715 13.816  3.5897 2.980805       5.063729  
1 1 1 7   24 21 o 5.3450  1.4565 0.2695  0.1572  0.1789  0.3705  0.3362  0.2729  5.1546  2.1529 5.5354  1.9624 -0.3808103     2.913041  
1 1 1 7   25 0  o 30.976  2.0880 9.6811  0.8913  9.3147  2.0237  9.9696  1.5928  30.431  3.3250 31.521  2.5265 -1.090574      4.176000  
1 1 1 7   25 1  o 96.789  2.2703 93.390  2.6760  91.638  4.0556  96.790  7.8662  95.614  2.1208 97.965  4.0148 -2.350616      4.540546  
1 1 1 7   25 2  o 43.186  2.6049 18.722  1.4947  19.104  3.7724  18.471  2.4754  43.489  4.3372 42.883  2.8863 0.6068192      5.209765  
1 1 1 7   25 3  o 71.889  2.7710 51.714  2.6232  54.070  6.7891  50.230  4.2751  73.087  4.6445 70.690  3.0238 2.396950       5.542063  
1 1 1 7   25 4  o 50.998  4.0964 24.254  1.9114  31.322  8.5337  22.214  2.4632  54.964  7.7630 47.033  2.6185 7.930676       8.192773  
1 1 1 7   25 5  o 45.863  1.6115 20.194  0.8954  18.349  1.3237  24.050  2.7669  42.805  1.5462 48.921  2.8279 -6.116287      3.223042  
1 1 1 7   25 6  o 27.098  1.5784 7.3417  0.5112  7.2940  0.7666  7.4370  1.5340  26.991  1.4202 27.205  2.8193 -0.2139015     3.156798  
1 1 1 7   25 7  o 30.188  1.4631 9.1861  0.5381  9.2859  0.8233  8.9978  1.5532  30.453  1.3518 29.924  2.5952 0.5289936      2.926207  
1 1 1 7   25 8  o 74.659  3.0813 57.430  2.5274  58.751  3.6373  54.423  8.2825  76.477  2.3780 72.841  5.6853 3.636070       6.162627  
1 1 1 7   25 9  o 48.139  1.3549 23.144  0.9002  22.481  1.5833  24.018  2.0866  47.360  1.6716 48.918  2.1327 -1.557240      2.709752  
1 1 1 7   25 10 o 23.609  1.3250 5.5277  0.4375  4.6557  0.7851  6.6249  0.9879  21.535  1.8229 25.683  1.9234 -4.147949      2.650004  
1 1 1 7   25 11 o 56.960  2.0146 33.173  1.4377  34.118  2.2679  31.537  3.9276  58.254  1.9466 55.666  3.5279 2.587917       4.029245  
1 1 1 7   25 12 o 23.199  1.4123 5.4584  0.4589  5.9589  0.8834  4.9173  0.9551  24.328  1.8157 22.069  2.1638 2.259670       2.824684  
1 1 1 7   25 13 o 27.079  1.2379 7.3621  0.4582  7.1882  0.7913  7.6014  1.0886  26.732  1.4799 27.426  1.9847 -0.6935596     2.475748  
1 1 1 7   25 14 o 19.687  1.4351 3.9374  0.3803  3.9667  0.6465  3.8955  0.9236  19.825  1.6304 19.548  2.3622 0.2766953      2.870274  
1 1 1 7   25 15 o 20.335  1.3444 4.2317  0.3731  4.4078  0.6572  4.0006  0.8628  20.878  1.5739 19.791  2.1799 1.087841       2.688742  
1 1 1 7   25 16 o 32.032  2.0296 10.909  0.8927  11.558  1.6091  10.101  2.0052  33.355  2.4121 30.709  3.2649 2.646439       4.059272  
1 1 1 7   25 17 o 17.014  1.2991 2.9848  0.3122  2.9271  0.6376  3.0402  0.6117  16.837  1.8936 17.191  1.7790 -0.3541431     2.598192  
1 1 1 7   25 18 o 21.785  2.8623 5.7598  0.8348  5.6311  1.9156  5.8592  1.4797  20.800  4.7131 22.770  3.2492 -1.969980      5.724553  
1 1 1 7   25 19 o 11.584  2.0508 1.6208  0.3351  1.6152  0.6474  1.6268  0.6945  11.619  2.8122 11.550  2.9857 0.6942940E-01  4.101527  
1 1 1 7   25 20 o 10.758  2.2051 1.5722  0.3502  1.5094  0.9359  1.6097  0.5597  10.049  3.6267 11.467  2.5092 -1.417515      4.410142  
1 1 1 7   26 0  o 82.717  2.5182 68.435  2.9223  76.313  6.4671  61.940  5.3314  87.000  3.7167 78.433  3.3987 8.567459       5.036405  
1 1 1 7   26 1  o 53.152  2.2003 28.245  1.6363  30.470  3.6505  26.437  2.9655  55.017  3.3177 51.288  2.8910 3.728981       4.400577  
1 1 1 7   26 2  o 67.424  2.4699 45.686  2.3347  44.298  4.3006  47.334  5.1074  66.342  3.2413 68.506  3.7277 -2.164131      4.939752  
1 1 1 7   26 3  f 93.285  3.1886 88.104  4.1265  88.059  7.4198  88.161  9.2971  93.387  3.9726 93.184  4.9886 0.2038269      6.377110  
1 1 1 7   26 4  o 85.163  4.5412 74.455  5.4454  77.297  10.497  71.392  11.315  86.975  6.0346 83.351  6.7878 3.623619       9.082416  
1 1 1 7   26 5  o 25.610  1.8529 6.5504  0.6651  7.0814  1.4720  6.1127  1.2135  26.545  2.7727 24.676  2.4589 1.869148       3.705899  
1 1 1 7   26 6  o 48.502  2.1150 22.963  1.1178  21.951  1.5669  25.480  3.9003  46.804  1.6739 50.200  3.8848 -3.395882      4.230087  
1 1 1 7   26 7  f 72.487  3.4074 54.519  2.2033  55.441  2.8947  51.582  9.2249  74.346  1.9468 70.627  6.5307 3.719055       6.814709  
1 1 1 7   26 8  o 48.305  1.5474 23.565  0.9340  23.930  1.4618  22.920  2.5866  48.874  1.4955 47.735  2.7094 1.139805       3.094705  
1 1 1 7   26 9  o 11.808  1.3170 1.1492  0.1754  0.7718  0.2375  2.2151  0.6708  8.7762  1.3529 14.840  2.2599 -6.064126      2.633903  
1 1 1 7   26 10 o 89.749  2.8770 83.480  2.9975  85.560  4.4651  79.231  9.1196  92.124  2.4234 87.374  5.2187 4.749718       5.753956  
1 1 1 7   26 11 o 19.879  1.3386 3.9971  0.3712  4.1850  0.6900  3.7783  0.8035  20.401  1.6912 19.357  2.0754 1.043716       2.677202  
1 1 1 7   26 12 o 43.130  1.8702 19.008  1.1283  20.300  2.1376  17.563  2.3898  44.755  2.3881 41.505  2.8789 3.250603       3.740487  
1 1 1 7   26 13 o 12.003  1.1890 1.4049  0.1878  1.2371  0.2983  1.6900  0.5066  11.089  1.3451 12.918  1.9609 -1.828617      2.377926  
1 1 1 7   26 14 o 5.4365  1.3729 0.2452  0.1246  0.2904  0.1865  0.1541  0.3755  5.3375  1.6120 5.5355  2.2227 -0.1980190     2.745765  
1 1 1 7   26 15 o 25.435  1.2149 6.5792  0.4344  6.5251  0.8156  6.6407  0.9294  25.350  1.6087 25.520  1.8210 -0.1693039     2.429816  
1 1 1 7   26 16 o 36.133  2.5178 14.529  1.2099  15.653  2.0959  12.994  2.8622  38.480  2.7233 33.786  4.2358 4.693806       5.035684  
1 1 1 7   26 17 o 14.482  1.3964 2.1685  0.2829  1.9796  0.5103  2.4035  0.6347  13.817  1.8467 15.147  2.0952 -1.330286      2.792861  
1 1 1 7   26 18 o 20.757  2.1295 4.7169  0.5940  6.2650  1.5542  3.7591  0.9616  23.077  3.3674 18.438  2.6077 4.639202       4.259089  
1 1 1 7   26 19 o 11.723  2.2606 1.6731  0.3354  2.0838  1.1034  1.4938  0.4819  11.988  3.9602 11.458  2.1815 0.5303135      4.521259  
1 1 1 7   26 20 o 9.4487  1.9070 1.1406  0.2561  1.2816  0.6685  1.0531  0.4151  9.5817  3.0795 9.3157  2.2502 0.2659178      3.813993  
1 1 1 7   27 0  o 61.237  2.7838 37.932  2.3932  39.117  4.5267  36.602  5.0775  62.296  3.6332 60.178  4.2188 2.118683       5.567628  
1 1 1 7   27 1  o 20.519  1.7548 4.1205  0.4950  5.0620  1.2066  3.4656  0.8392  22.450  2.6873 18.588  2.2575 3.862501       3.509684  
1 1 1 7   27 2  o 55.757  3.0898 31.427  2.4255  31.081  4.5856  31.815  5.1491  55.465  4.1338 56.049  4.5934 -0.5838203     6.179613  
1 1 1 7   27 3  o 65.459  4.0179 43.743  3.6691  43.718  8.0982  43.763  6.7086  65.315  6.1994 65.603  5.1131 -0.2878494     8.035892  
1 1 1 7   27 4  o 9.8198  1.9549 0.9678  0.2774  0.7495  0.4778  1.2699  0.6611  8.5979  2.5770 11.042  2.9404 -2.443873      3.909844  
1 1 1 7   27 5  o 75.415  2.7519 58.192  2.5627  59.827  3.9918  55.260  7.1585  77.152  2.5870 73.679  4.8579 3.472847       5.503788  
1 1 1 7   27 6  o 79.972  2.6401 64.104  2.8782  61.119  4.9122  68.328  6.9510  77.869  3.1541 82.074  4.2346 -4.204994      5.280168  
1 1 1 7   27 7  o 131.049 2.9854 176.650 4.6753  181.767 7.1052  166.805 13.671  134.437 2.6426 127.662 5.3543 6.774895       5.970873  
1 1 1 7   27 8  o 32.189  1.2975 10.470  0.5636  10.811  0.9693  9.9976  1.3462  32.839  1.4759 31.538  2.1343 1.301399       2.594913  
1 1 1 7   27 9  o 64.888  2.1922 42.843  1.9373  43.859  3.3771  41.475  4.5441  65.929  2.5612 63.847  3.5585 2.081913       4.384380  
1 1 1 7   27 10 f 68.560  2.4362 48.108  2.3377  49.277  4.3598  46.755  5.0404  69.585  3.1327 67.535  3.7317 2.049942       4.872299  
1 1 1 7   27 11 o 156.452 1.6866 246.893 2.7759  245.650 3.8700  250.047 9.8193  156.468 1.2367 156.436 3.1384 0.3181458E-01  3.373287  
1 1 1 7   27 12 o 6.3960  1.3198 0.3977  0.1148  0.3358  0.1746  0.5167  0.3354  5.6752  1.5111 7.1168  2.1642 -1.441568      2.639540  
1 1 1 7   27 13 o 10.666  1.1730 1.1662  0.1572  1.1630  0.2535  1.1716  0.4137  10.757  1.1785 10.575  2.0285 0.1818113      2.345965  
1 1 1 7   27 14 o 28.553  1.8537 8.2487  0.6480  7.8753  0.9813  8.9747  1.9081  27.863  1.7609 29.244  3.2624 -1.380457      3.707311  
1 1 1 7   27 15 o 9.5685  1.4064 0.9506  0.1723  0.9290  0.2740  0.9871  0.4639  9.5721  1.4313 9.5649  2.4213 0.7198334E-02  2.812732  
1 1 1 7   27 16 o 14.514  1.1897 2.2024  0.2356  2.5107  0.4330  1.8345  0.5166  15.710  1.3783 13.318  1.9395 2.391925       2.379376  
1 1 1 7   27 17 o 29.986  2.8692 10.808  1.2028  11.534  2.3023  10.014  2.5188  31.516  3.6526 28.456  4.4257 3.060459       5.738320  
1 1 1 7   27 18 o 25.064  4.8813 12.708  1.7580  14.602  4.2953  11.396  2.9762  24.064  7.8133 26.064  5.8531 -1.999855      9.762508  
1 1 1 7   27 19 o 4.8578  1.4382 0.1306  0.1265  0.2814  0.4670  0.0746  0.1736  6.0144  2.4538 3.7012  1.5007 2.313252       2.876318  
1 1 1 7   28 0  o 32.190  2.1720 10.577  0.9679  8.8345  2.0371  12.155  1.8442  29.601  3.4410 34.779  2.6513 -5.178101      4.343915  
1 1 1 7   28 1  o 63.515  3.0504 40.703  2.7182  38.539  4.9942  43.288  5.9646  61.721  4.0458 65.310  4.5664 -3.589298      6.100856  
1 1 1 7   28 2  o 74.310  2.9857 56.154  2.7017  56.638  4.1345  55.241  7.7958  75.050  2.7545 73.570  5.2982 1.479874       5.971488  
1 1 1 7   28 3  o 48.231  1.6956 23.338  1.1543  22.646  2.2106  24.094  2.4158  47.490  2.3275 48.972  2.4665 -1.482147      3.391251  
1 1 1 7   28 4  o 107.993 3.2188 118.414 4.9071  122.718 10.262  114.470 9.4037  109.825 4.6721 106.162 4.4290 3.662712       6.437683  
1 1 1 7   28 5  o 62.711  1.6083 39.786  1.3974  42.339  2.5640  36.728  3.0713  64.970  1.9732 60.451  2.5403 4.518787       3.216638  
1 1 1 7   28 6  o 23.853  2.1741 5.7396  0.7322  5.2751  1.4414  6.2192  1.4880  22.867  3.1518 24.839  2.9954 -1.972504      4.348152  
1 1 1 7   28 7  o 55.368  2.1045 28.884  1.3210  25.630  1.8601  36.860  4.5580  50.526  1.8408 60.209  3.7851 -9.683739      4.208993  
1 1 1 7   28 8  o 41.718  1.4233 17.504  0.8368  17.558  1.5984  17.445  1.7562  41.797  1.9121 41.639  2.1088 0.1576195      2.846631  
1 1 1 7   28 9  f 39.788  1.8831 15.804  0.9783  15.068  1.5702  17.019  2.5949  38.679  2.0298 40.898  3.1725 -2.218502      3.766230  
1 1 1 7   28 10 o 41.349  2.0227 17.314  1.1414  16.854  1.9643  17.954  2.7245  40.800  2.4072 41.898  3.2513 -1.098499      4.045426  
1 1 1 7   28 11 o 16.155  1.1557 2.5667  0.2537  2.2583  0.4227  3.0295  0.6344  14.986  1.4104 17.323  1.8311 -2.337893      2.311353  
1 1 1 7   28 12 o 53.157  3.0146 29.608  2.0944  28.116  3.3777  32.044  5.5130  52.083  3.2426 54.230  5.0829 -2.147099      6.029109  
1 1 1 7   28 13 o 6.6901  1.3212 0.4608  0.1272  0.4000  0.2224  0.5420  0.2973  6.1924  1.7301 7.1878  1.9973 -0.9954958     2.642420  
1 1 1 7   28 14 o 26.606  1.6701 7.3670  0.6106  7.6222  1.0895  7.0415  1.3892  27.263  1.9981 25.949  2.6767 1.314068       3.340204  
1 1 1 7   28 15 o 43.082  2.9945 21.160  1.7214  20.854  2.9029  21.607  4.2292  43.758  3.3171 42.407  4.9865 1.350468       5.988957  
1 1 1 7   28 16 o 30.137  2.3348 10.236  0.9648  10.812  1.7421  9.5223  2.1622  31.582  2.7581 28.692  3.7679 2.889654       4.669512  
1 1 1 7   28 17 o 14.112  1.5143 2.1163  0.2958  1.9832  0.5203  2.2917  0.6852  13.703  1.8987 14.521  2.3595 -0.8185930     3.028550  
1 1 1 7   28 18 o 18.959  2.4155 4.5900  0.6325  4.5358  1.2172  4.6487  1.3168  19.163  3.1760 18.755  3.6403 0.4071350      4.831080  
1 1 1 7   28 19 o 9.7001  1.9390 1.2222  0.2678  1.1293  0.7895  1.2700  0.4054  8.9340  3.3175 10.466  2.0082 -1.532189      3.877997  
1 1 1 7   29 0  o 78.050  2.1483 61.180  2.3493  63.700  5.1610  59.075  4.3122  79.480  3.2467 76.619  2.8140 2.861031       4.296508  
1 1 1 7   29 1  o 56.215  3.7217 32.260  2.9387  32.934  6.3372  31.677  5.4796  56.684  5.5900 55.746  4.9148 0.9377670      7.443372  
1 1 1 7   29 2  o 26.696  1.9980 7.1706  0.7541  7.0619  1.4797  7.2835  1.5377  26.492  2.7927 26.901  2.8580 -0.4085579     3.995950  
1 1 1 7   29 3  o 26.684  2.2159 7.1766  0.8355  7.0885  1.7029  7.2615  1.6405  26.518  3.2108 26.850  3.0549 -0.3319244     4.431883  
1 1 1 7   29 4  o 124.107 4.1998 157.673 6.7426  162.382 17.878  154.822 10.825  124.776 7.1642 123.438 4.3848 1.338135       8.399546  
1 1 1 7   29 5  o 102.694 4.2560 109.386 6.1256  109.989 13.277  108.870 11.373  102.669 6.4657 102.718 5.5360 -0.4866028E-01 8.511911  
1 1 1 7   29 6  o 28.488  2.1953 8.2905  0.8485  7.7310  1.9820  8.7093  1.4836  27.582  3.5929 29.394  2.5236 -1.812048      4.390636  
1 1 1 7   29 7  o 65.887  3.2284 44.799  2.9447  43.538  6.6015  45.814  5.3159  64.821  5.0921 66.954  3.9698 -2.132759      6.456721  
1 1 1 7   29 8  o 14.475  1.2235 2.1305  0.2464  2.4990  0.4832  1.7469  0.5029  15.775  1.5315 13.174  1.9086 2.601027       2.447062  
1 1 1 7   29 9  o 43.895  1.6833 19.456  1.0277  19.080  1.8492  19.927  2.3131  43.472  2.1269 44.318  2.6097 -0.8465309     3.366615  
1 1 1 7   29 10 o 31.717  1.4884 10.253  0.6297  10.568  1.0647  9.7972  1.5410  32.391  1.6436 31.043  2.4820 1.347610       2.976826  
1 1 1 7   29 11 o 9.4306  1.1427 0.9184  0.1356  0.9325  0.2193  0.8954  0.3552  9.6356  1.1379 9.2256  1.9819 0.4099655      2.285318  
1 1 1 7   29 12 o 61.988  3.0943 41.779  2.6063  41.665  4.5125  41.934  6.1701  62.703  3.5983 61.273  5.0349 1.430122       6.188555  
1 1 1 7   29 13 f 12.907  1.1892 1.6777  0.1954  1.6359  0.3076  1.7506  0.5359  12.738  1.2073 13.076  2.0491 -0.3383837     2.378333  
1 1 1 7   29 14 f 35.043  2.1749 13.098  1.0490  13.018  1.8551  13.203  2.4142  35.216  2.6339 34.871  3.4616 0.3452377      4.349717  
1 1 1 7   29 15 o 17.833  1.0932 3.2234  0.2595  3.1060  0.4285  3.4037  0.6582  17.499  1.2243 18.167  1.8114 -0.6676044     2.186359  
1 1 1 7   29 16 o 24.142  2.1189 6.5024  0.7116  6.4790  1.2959  6.5310  1.5785  24.361  2.6598 23.923  3.2991 0.4378452      4.237744  
1 1 1 7   29 17 o 18.287  2.1625 3.9952  0.5432  4.1551  1.0457  3.8224  1.1303  19.007  2.7507 17.567  3.3377 1.440500       4.325086  
1 1 1 7   29 18 o 4.8979  1.2323 0.2282  0.0981  0.1926  0.1511  0.2940  0.2799  4.3546  1.4654 5.4412  1.9815 -1.086638      2.464507  
1 1 1 7   30 0  o 14.008  1.4754 1.9676  0.2908  2.2827  0.6084  1.6791  0.5572  15.083  2.0169 12.933  2.1540 2.149968       2.950853  
1 1 1 7   30 1  o 39.104  2.4422 15.441  1.3499  16.123  2.7616  14.788  2.6409  39.949  3.4564 38.260  3.4513 1.689335       4.884452  
1 1 1 7   30 2  o 32.555  2.0591 10.691  0.9195  10.624  2.1380  10.742  1.6134  32.429  3.2964 32.681  2.4684 -0.2521553     4.118153  
1 1 1 7   30 3  o 75.579  2.9870 58.117  2.5560  57.967  3.7126  58.449  8.2044  75.894  2.4459 75.265  5.4503 0.6287384      5.973980  
1 1 1 7   30 4  o 87.907  2.8930 78.601  2.8127  78.234  4.0288  79.450  9.3181  88.171  2.2846 87.644  5.3159 0.5275116      5.786055  
1 1 1 7   30 5  o 44.353  2.5548 20.100  1.3572  19.762  4.0059  20.273  2.0527  43.839  4.5689 44.866  2.2876 -1.027161      5.109550  
1 1 1 7   30 6  o 18.576  1.5915 3.4723  0.4177  3.2846  0.8094  3.6726  0.8631  18.058  2.2411 19.093  2.2603 -1.035770      3.183004  
1 1 1 7   30 7  f 69.200  4.5278 50.433  4.0142  56.842  11.050  46.777  6.3045  71.412  7.7370 66.988  4.7057 4.423317       9.055591  
1 1 1 7   30 8  o 23.602  2.3100 5.6591  0.7459  5.9753  1.7782  5.4306  1.2849  24.093  3.6903 23.111  2.7798 0.9811935      4.620070  
1 1 1 7   30 9  o 5.6566  1.1811 0.3164  0.0933  0.3629  0.1346  0.2115  0.3037  5.9101  1.1809 5.4032  2.0459 0.5069065      2.362276  
1 1 1 7   30 10 o 15.227  1.1157 2.2574  0.2242  1.9756  0.3572  2.7325  0.6022  14.017  1.2742 16.437  1.8319 -2.420000      2.231471  
1 1 1 7   30 11 o 30.505  1.6791 9.5389  0.6845  9.5875  1.1516  9.4678  1.6875  30.735  1.8734 30.274  2.7870 0.4611359      3.358165  
1 1 1 7   30 12 o 18.084  1.2967 3.3261  0.3272  3.3404  0.5992  3.3088  0.7207  18.155  1.6504 18.013  2.0004 0.1419964      2.593299  
1 1 1 7   30 13 o 37.609  2.0909 14.880  1.0865  14.173  1.9113  15.812  2.5179  36.820  2.5955 38.397  3.2788 -1.577507      4.181739  
1 1 1 7   30 14 o 32.376  2.0480 11.253  0.9070  11.237  1.5879  11.275  2.1153  32.680  2.4295 32.071  3.2978 0.6094513      4.096090  
1 1 1 7   30 15 o 27.917  2.5151 8.9553  0.9378  9.3935  1.6225  8.3551  2.2223  29.424  2.7571 26.410  4.2072 3.013803       5.030160  
1 1 1 7   30 16 o 9.6005  1.4153 1.0276  0.1765  1.1341  0.2906  0.8627  0.4497  10.485  1.3860 8.7165  2.4680 1.768057       2.830563  
1 1 1 7   30 17 f 13.429  1.8680 2.1325  0.3392  2.1682  0.6037  2.0868  0.7742  13.967  2.1613 12.891  3.0473 1.076006       3.735956  
1 1 1 7   30 18 o 15.104  4.1479 7.4545  1.3773  7.8760  3.4149  7.1696  2.3082  13.249  6.0011 16.959  5.7277 -3.709994      8.295719  
1 1 1 7   31 0  o 30.100  2.6133 9.1814  1.1085  8.6018  2.0842  9.8399  2.3679  29.104  3.5806 31.097  3.8073 -1.993099      5.226500  
1 1 1 7   31 1  o 18.260  1.4280 3.3470  0.3671  3.2750  0.6910  3.4286  0.7830  18.056  1.9136 18.465  2.1201 -0.4091301     2.856058  
1 1 1 7   31 2  o 63.429  3.1956 41.037  2.8494  47.302  6.2100  35.724  5.2653  67.853  4.5761 59.006  4.4617 8.847424       6.391196  
1 1 1 7   31 3  o 40.356  2.6992 16.801  1.4796  15.365  3.4166  17.897  2.6099  38.684  4.4161 42.028  3.1049 -3.344440      5.398365  
1 1 1 7   31 4  o 86.063  3.8230 77.645  4.6046  88.620  9.1048  66.415  9.3160  92.553  4.9187 79.572  5.8538 12.98100       7.645932  
1 1 1 7   31 5  o 19.748  1.5441 3.9909  0.4001  3.6574  0.9972  4.2144  0.6682  19.014  2.6224 20.483  1.6311 -1.469135      3.088270  
1 1 1 7   31 6  o 14.463  1.7634 2.1410  0.3400  1.1098  0.5969  3.5060  0.7901  10.287  2.8188 18.639  2.1195 -8.352168      3.526748  
1 1 1 7   31 7  o 42.078  2.7251 18.493  1.5657  16.831  3.5552  19.801  2.7977  40.153  4.4270 44.003  3.1790 -3.849651      5.450218  
1 1 1 7   31 8  o 54.838  4.2883 32.954  2.8696  33.613  8.1882  32.599  4.4178  53.787  7.6117 55.889  3.9523 -2.102367      8.576602  
1 1 1 7   31 9  o 34.599  2.7880 12.683  1.2505  12.194  3.2131  12.995  2.0473  33.645  4.7750 35.553  2.8792 -1.908745      5.575920  
1 1 1 7   31 10 o 6.4727  1.2285 0.4229  0.1305  0.7010  0.2428  0.0998  0.2821  8.2027  1.5366 4.7427  1.9174 3.459953       2.457100  
1 1 1 7   31 11 o 11.652  0.9789 1.3572  0.1402  1.3287  0.2139  1.4114  0.4066  11.504  0.9296 11.799  1.7229 -0.2952566     1.957708  
1 1 1 7   31 12 o 14.216  1.3342 1.9857  0.2400  1.7704  0.3670  2.3925  0.6933  13.222  1.3879 15.210  2.2790 -1.987878      2.668359  
1 1 1 7   31 13 o 13.284  1.2185 1.8171  0.2058  1.8447  0.3279  1.7706  0.5522  13.500  1.2145 13.068  2.1129 0.4316635      2.437068  
1 1 1 7   31 14 o 40.157  3.9425 21.159  1.9819  20.737  3.2663  21.810  5.0401  42.253  3.8652 38.061  6.8727 4.191525       7.885064  
1 1 1 7   31 15 o 12.947  1.7112 1.8397  0.2996  1.7799  0.5310  1.9172  0.6878  12.944  2.0510 12.950  2.7399 -0.5684853E-02 3.422486  
1 1 1 7   31 16 o 13.170  1.8134 2.0031  0.3138  2.0257  0.5302  1.9702  0.7685  13.706  1.9343 12.634  3.0678 1.071575       3.626728  
1 1 1 7   31 17 o 9.8755  1.7179 1.1510  0.2282  0.9572  0.3757  1.4507  0.5810  9.0362  2.1142 10.715  2.7083 -1.678601      3.435812  
1 1 1 7   32 0  o 6.0889  1.3736 0.3224  0.1250  0.5963  0.3531  0.1723  0.1936  7.6143  2.1971 4.5635  1.6491 3.050783       2.747167  
1 1 1 7   32 1  o 21.506  2.0615 4.6828  0.6268  4.6981  1.2388  4.6672  1.2688  21.545  2.8750 21.466  2.9554 0.7839394E-01  4.123078  
1 1 1 7   32 2  o 52.046  2.8719 27.785  2.1131  28.563  4.3100  27.036  4.1457  52.753  4.0851 51.338  4.0376 1.414810       5.743711  
1 1 1 7   32 3  o 23.972  2.4870 5.8768  0.8427  6.1422  1.6980  5.6154  1.6730  24.518  3.4628 23.427  3.5707 1.090782       4.974000  
1 1 1 7   32 4  o 55.253  3.7391 32.266  2.9197  33.874  5.8859  30.684  5.7937  56.672  5.1930 53.835  5.3810 2.837231       7.478142  
1 1 1 7   32 5  o 45.762  3.1349 21.928  2.0133  19.552  4.1102  24.210  3.9462  43.178  4.7596 48.346  4.0812 -5.167744      6.269786  
1 1 1 7   32 6  o 34.043  2.2614 11.691  1.0579  13.290  2.5420  10.552  1.8120  35.911  3.5393 32.175  2.8158 3.736439       4.522801  
1 1 1 7   32 7  o 51.268  3.5697 28.418  2.4124  27.548  6.0084  29.002  4.0309  49.830  6.0289 52.706  3.8240 -2.875774      7.139405  
1 1 1 7   32 8  o 32.581  2.1645 11.119  0.9590  9.7982  2.1717  12.164  1.7172  30.650  3.5428 34.512  2.4879 -3.862419      4.329060  
1 1 1 7   32 9  o 45.073  3.2516 21.821  1.9192  23.537  5.0112  20.756  3.1106  45.716  5.4807 44.429  3.5006 1.287094       6.503281  
1 1 1 7   32 10 o 26.219  2.1777 7.1899  0.7417  7.0866  1.9189  7.2549  1.2091  25.816  3.7165 26.622  2.2708 -0.8058968     4.355310  
1 1 1 7   32 11 o 24.496  2.0827 6.1712  0.7033  4.9302  1.1985  7.9334  1.7021  21.673  2.7651 27.319  3.1152 -5.646053      4.165341  
1 1 1 7   32 12 o 10.213  1.1971 1.1071  0.1365  1.1480  0.2026  1.0226  0.4184  10.677  0.9489 9.7482  2.1982 0.9287081      2.394296  
1 1 1 7   32 13 o 12.272  1.2271 1.6030  0.1808  1.6886  0.2863  1.4564  0.4905  12.916  1.1083 11.628  2.1896 1.288365       2.454104  
1 1 1 7   32 14 o 22.113  2.1261 5.4407  0.6365  5.3746  1.0941  5.5326  1.5217  22.340  2.4487 21.887  3.4763 0.4537468      4.252180  
1 1 1 7   32 15 o 18.040  1.7410 3.6302  0.4427  3.6797  0.8527  3.5767  0.9206  18.262  2.3347 17.818  2.5834 0.4436913      3.482028  
1 1 1 7   32 16 o 17.421  2.6311 4.1558  0.6273  4.2875  1.1937  4.0098  1.3219  18.118  3.4193 16.724  4.0000 1.393406       5.262228  
1 1 1 7   32 17 o 8.4865  1.4672 0.8135  0.1474  0.7624  0.2084  0.9369  0.5032  8.5033  1.2255 8.4697  2.6663 0.3364563E-01  2.934431  
1 1 1 7   33 0  o 59.822  4.2794 39.184  3.3281  42.255  5.5956  34.677  8.2130  63.761  4.3880 55.883  7.3484 7.877689       8.558818  
1 1 1 7   33 1  o 35.491  3.4108 13.223  1.6739  13.004  3.7753  13.397  3.0073  35.024  5.3896 35.958  4.1818 -0.9333572     6.821630  
1 1 1 7   33 2  o 34.954  2.8884 12.576  1.4154  11.680  2.5838  13.661  3.1301  33.656  3.8385 36.253  4.3171 -2.597103      5.776771  
1 1 1 7   33 3  o 33.344  2.7708 11.460  1.3007  9.9010  2.4615  13.208  2.7583  30.929  3.9792 35.759  3.8568 -4.829853      5.541534  
1 1 1 7   33 4  o 41.698  2.8030 18.066  1.6504  17.149  3.3250  18.970  3.2771  40.595  4.0953 42.801  3.8283 -2.206230      5.605987  
1 1 1 7   33 5  o 19.510  1.6299 3.8317  0.4277  4.0403  1.0619  3.6910  0.7162  19.902  2.6679 19.117  1.8733 0.7841663      3.259882  
1 1 1 7   33 6  o 38.763  2.8520 16.347  1.3657  13.831  3.6181  17.873  2.1937  35.718  5.0648 41.807  2.6235 -6.089092      5.703965  
1 1 1 7   33 7  o 36.212  3.2699 14.289  1.5796  12.844  3.7364  15.347  2.7364  34.093  5.4797 38.331  3.5694 -4.238121      6.539727  
1 1 1 7   33 8  o 18.738  1.6382 3.5805  0.4219  3.7175  0.9881  3.4785  0.7363  18.991  2.6016 18.485  1.9916 0.5061531      3.276380  
1 1 1 7   33 9  o 30.506  2.8100 10.100  1.1480  9.3115  2.7217  10.674  1.9854  29.056  4.6836 31.956  3.1064 -2.900454      5.620093  
1 1 1 7   33 10 o 33.630  3.0900 12.684  1.3996  12.776  3.3677  12.618  2.3949  33.072  5.0916 34.189  3.5025 -1.117008      6.179947  
1 1 1 7   33 11 o 22.098  2.7512 5.5455  0.8189  5.1122  1.8090  5.9039  1.4962  20.788  4.4791 23.409  3.1959 -2.620409      5.502337  
1 1 1 7   33 12 o 18.668  1.8335 3.7081  0.4835  3.4928  0.9608  3.9263  0.9734  18.095  2.6548 19.240  2.5296 -1.145756      3.666989  
1 1 1 7   33 13 o 9.7471  0.9660 0.9144  0.1236  0.7237  0.1927  1.2553  0.3446  8.4439  1.1411 11.050  1.5591 -2.606512      1.932070  
1 1 1 7   33 14 o 15.239  1.6008 2.5683  0.3262  2.7571  0.5944  2.3386  0.7228  16.150  1.8402 14.328  2.6198 1.822188       3.201560  
1 1 1 7   33 15 o 8.7793  1.4871 0.8723  0.1749  0.9151  0.2788  0.8003  0.4692  9.3254  1.4946 8.2332  2.5714 1.092208       2.974185  
1 1 1 7   33 16 o 8.5383  1.5571 0.8222  0.1769  0.6070  0.2785  1.1972  0.4851  7.2424  1.8991 9.8343  2.4682 -2.591920      3.114216  
1 1 1 7   34 0  o 5.5009  1.3552 0.2578  0.1287  0.3357  0.2054  0.1270  0.3447  5.7283  1.6831 5.2735  2.1245 0.4547338      2.710425  
1 1 1 7   34 1  o 49.750  3.1235 26.852  1.9588  29.707  3.2184  22.412  5.0052  53.890  2.9861 45.610  5.4870 8.279770       6.246900  
1 1 1 7   34 2  o 15.441  1.6370 2.3302  0.3437  1.8631  0.5667  3.0498  0.8731  13.569  2.0884 17.313  2.5213 -3.744720      3.273900  
1 1 1 7   34 3  o 37.136  3.4502 14.555  1.7566  13.196  3.0032  16.471  4.2320  35.382  4.2441 38.891  5.4408 -3.509586      6.900321  
1 1 1 7   34 4  o 47.155  5.2157 23.671  2.3970  33.287  9.4470  20.402  3.2119  50.090  9.7789 44.221  3.6317 5.869011       10.43146  
1 1 1 7   34 5  o 40.036  2.9432 16.778  1.5696  18.107  3.9848  15.914  2.5898  40.912  4.8700 39.160  3.3066 1.751190       5.886459  
1 1 1 7   34 6  o 23.187  2.1267 5.8518  0.5827  4.8420  1.5608  6.4535  0.9300  21.134  3.8338 25.239  1.8423 -4.105560      4.253441  
1 1 1 7   34 7  o 25.927  1.7139 6.8512  0.6169  7.4254  1.4186  6.4094  1.0917  26.814  2.6452 25.040  2.1800 1.774090       3.427772  
1 1 1 7   34 8  o 20.158  2.1397 4.4352  0.5395  3.7290  1.3291  4.9177  0.9081  18.380  3.7455 21.936  2.0699 -3.556061      4.279416  
1 1 1 7   34 9  o 14.107  1.4555 2.0470  0.2824  2.0342  0.6507  2.0568  0.4989  14.017  2.3211 14.198  1.7568 -0.1819038     2.910965  
1 1 1 7   34 10 o 13.335  1.3152 1.8089  0.2449  2.0108  0.5539  1.6488  0.4391  13.973  1.9820 12.697  1.7292 1.275817       2.630301  
1 1 1 7   34 11 o 13.594  1.7453 1.9008  0.2865  2.3043  0.8514  1.6961  0.4319  14.334  3.0599 12.855  1.6798 1.478471       3.490656  
1 1 1 7   34 12 o 11.894  1.7266 1.4567  0.2636  2.1619  0.7238  1.0527  0.4146  13.960  2.6883 9.8277  2.1675 4.132627       3.453221  
1 1 1 7   34 13 o 22.478  3.5147 7.0594  1.0834  5.7449  1.9786  8.6502  2.3943  20.107  4.9474 24.849  4.9935 -4.741671      7.029336  
1 1 1 7   34 14 o 14.185  1.6243 2.1856  0.2955  1.8892  0.4720  2.6817  0.7902  13.298  1.7749 15.072  2.7209 -1.774112      3.248594  
1 1 1 7   34 15 o 12.595  3.4991 0.0000  0.0000  ?       ?       2.2634  0.9124  ?       ?      12.595  3.4991 ?              ?         
1 1 1 7   35 0  o 12.023  1.5664 1.5731  0.2482  2.0274  0.4560  1.0301  0.5449  14.177  1.6080 9.8682  2.6885 4.309234       3.132741  
1 1 1 7   35 1  o 5.8787  1.3773 0.3180  0.1396  0.4513  0.2554  0.1574  0.3077  6.5898  1.8581 5.1676  2.0335 1.422184       2.754566  
1 1 1 7   35 2  o 13.166  1.6025 1.7524  0.2875  1.4598  0.4988  2.1506  0.6786  11.803  2.1949 14.529  2.3353 -2.726645      3.204913  
1 1 1 7   35 3  o 32.698  3.1088 11.402  1.4305  11.103  2.6888  11.742  3.0565  32.352  4.1556 33.045  4.6249 -0.6926727     6.217578  
1 1 1 7   35 4  o 32.853  2.7257 11.360  1.2114  11.800  2.9408  11.052  2.0600  33.093  4.4432 32.613  3.1583 0.4803429      5.451313  
1 1 1 7   35 5  o 31.283  3.1343 11.028  1.2504  9.3092  2.9543  12.289  2.1679  28.309  5.4114 34.258  3.1641 -5.948694      6.268571  
1 1 1 7   35 6  o 13.710  1.3701 1.8457  0.2430  2.1981  0.6743  1.6471  0.3799  14.651  2.3012 12.770  1.4875 1.880736       2.740147  
1 1 1 7   35 7  o 18.311  2.2773 3.4265  0.5324  4.5458  1.4713  2.7918  0.8343  20.225  3.7777 16.397  2.5442 3.828691       4.554514  
1 1 1 7   35 8  o 16.314  1.3869 2.7319  0.3195  2.8097  0.6281  2.6514  0.6504  16.563  1.8961 16.064  2.0245 0.4996414      2.773724  
1 1 1 7   35 9  o 23.267  2.7758 6.1646  0.8142  5.9538  2.0780  6.3004  1.3388  22.149  4.8252 24.385  2.7452 -2.236345      5.551502  
1 1 1 7   35 10 o 10.711  1.4837 1.1933  0.2185  1.6386  0.5030  0.8512  0.3864  12.566  2.0013 8.8574  2.1908 3.708179       2.967301  
1 1 1 7   35 11 o 12.822  2.0806 1.8285  0.3517  1.8392  0.9359  1.8220  0.5634  12.480  3.5688 13.165  2.1399 -0.6845636     4.161195  
1 1 1 7   35 12 f 10.226  2.0255 0.0000  0.0000  ?       ?       1.1436  0.3995  ?       ?      10.226  2.0255 ?              ?         
1 1 1 7   35 13 o 21.273  4.3028 0.0000  0.0000  ?       ?       6.3040  1.7667  ?       ?      21.273  4.3028 ?              ?         
1 1 1 7   35 14 o 6.9084  2.1859 0.0000  0.0000  ?       ?       0.5462  0.3378  ?       ?      6.9084  2.1859 ?              ?         
1 1 1 7   35 15 o 7.5071  2.1163 0.0000  0.0000  ?       ?       0.6802  0.3314  ?       ?      7.5071  2.1163 ?              ?         
1 1 1 7   36 0  o 6.0735  1.4514 0.2968  0.1595  0.0425  0.2959  0.5943  0.3462  4.6003  1.9229 7.5468  2.1746 -2.946432      2.902769  
1 1 1 7   36 1  o 39.799  3.7273 17.810  2.0758  18.199  3.8864  17.364  4.4557  40.654  4.7798 38.944  5.7206 1.709766       7.454653  
1 1 1 7   36 2  o 12.452  1.6047 1.6632  0.2474  1.7984  0.3981  1.4412  0.6533  13.341  1.4921 11.564  2.8415 1.777425       3.209427  
1 1 1 7   36 3  o 36.813  3.2470 14.969  1.6596  13.472  3.5453  16.287  3.1201  34.680  5.1114 38.945  4.0058 -4.265034      6.494033  
1 1 1 7   36 4  o 13.759  1.6802 1.9691  0.2715  2.0032  0.8002  1.9515  0.4110  13.619  3.0177 13.900  1.4784 -0.2805691     3.360364  
1 1 1 7   36 5  o 12.292  1.6674 1.5657  0.2686  1.7066  0.6786  1.4734  0.4446  12.561  2.7753 12.022  1.8489 0.5393496      3.334808  
1 1 1 7   36 6  o 17.831  1.7470 3.3004  0.4394  2.9584  0.8429  3.6729  0.9180  16.860  2.4998 18.802  2.4412 -1.942839      3.494042  
1 1 1 7   36 7  o 26.837  2.9423 8.2926  1.0260  7.0614  2.3414  9.2528  1.8261  24.238  5.0008 29.436  3.1018 -5.198442      5.884664  
1 1 1 7   36 8  o 24.614  2.6776 6.8454  0.8419  6.7904  2.1072  6.8819  1.4021  23.797  4.5912 25.432  2.7566 -1.634611      5.355145  
1 1 1 7   36 9  o 12.983  1.7694 1.7865  0.3055  2.0349  0.7538  1.6172  0.5137  13.506  2.8763 12.459  2.0616 1.046832       3.538797  
1 1 1 7   36 10 o 9.8936  1.2036 0.9878  0.1522  0.8546  0.2411  1.2160  0.4129  9.1552  1.3169 10.632  2.0150 -1.476821      2.407162  
1 1 1 7   36 11 o 17.889  2.3480 3.8282  0.5715  3.0392  1.1759  4.5742  1.1118  15.530  3.8098 20.249  2.7454 -4.719376      4.695909  
1 1 1 7   36 12 o 5.5509  1.8391 0.0000  0.0000  ?       ?       0.3204  0.2380  ?       ?      5.5509  1.8391 ?              ?         
1 1 1 7   36 13 o 11.128  2.4968 0.0000  0.0000  ?       ?       1.4753  0.5420  ?       ?      11.128  2.4968 ?              ?         
1 1 1 7   36 14 o 7.6788  2.6140 0.0000  0.0000  ?       ?       0.7382  0.4808  ?       ?      7.6788  2.6140 ?              ?         
1 1 1 7   37 0  o 18.684  3.0993 3.9563  0.8034  4.0062  1.5236  3.9006  1.6994  18.910  4.1419 18.459  4.6117 0.4516888      6.198687  
1 1 1 7   37 1  o 14.752  2.0776 2.3377  0.4160  2.2280  0.7765  2.4642  0.8962  14.418  2.7925 15.086  3.0770 -0.6681366     4.155220  
1 1 1 7   37 2  o 38.967  8.7713 28.879  4.8318  49.773  14.595  18.538  7.2231  44.710  14.391 33.224  10.032 11.48586       17.54264  
1 1 1 7   37 3  o 23.246  2.8947 5.8739  0.8959  7.2611  2.2259  4.9394  1.4993  25.071  4.6119 21.421  3.4997 3.649862       5.789395  
1 1 1 7   37 4  o 30.870  4.3108 11.620  1.5509  13.098  4.7440  10.902  2.3042  30.076  7.8163 31.664  3.6385 -1.588099      8.621685  
1 1 1 7   37 5  o 26.417  2.4279 7.5925  0.8964  6.8220  1.8695  8.3022  1.7221  24.930  3.7495 27.905  3.0855 -2.975746      4.855821  
1 1 1 7   37 6  o 30.754  5.3627 11.720  1.5466  21.018  7.3439  9.2396  1.9593  32.386  10.184 29.121  3.3640 3.264906       10.72549  
1 1 1 7   37 7  o 10.066  1.4187 1.0251  0.1940  1.5348  0.4817  0.6814  0.3249  12.175  1.9782 7.9562  2.0340 4.218908       2.837332  
1 1 1 7   37 8  o 10.063  1.5526 1.0471  0.2030  1.4381  0.5418  0.8128  0.3247  11.440  2.4403 8.6860  1.9202 2.753706       3.105209  
1 1 1 7   37 9  o 20.496  3.3855 4.9681  0.7917  7.0316  2.7770  4.1451  1.1074  21.544  6.1433 19.449  2.8470 2.094501       6.770967  
1 1 1 7   37 10 o 6.4338  1.4343 0.4405  0.1459  0.4182  0.2990  0.4618  0.2849  6.3176  2.0613 6.5500  1.9951 -0.2324233     2.868680  
1 1 1 7   37 11 o 13.367  4.9497 0.0000  0.0000  ?       ?       2.9410  1.7550  ?       ?      13.367  4.9497 ?              ?         
1 1 1 7   37 12 o 6.7156  2.1103 0.0000  0.0000  ?       ?       0.5078  0.3154  ?       ?      6.7156  2.1103 ?              ?         
1 1 1 7   37 13 o 13.687  3.0412 0.0000  0.0000  ?       ?       2.4937  0.8107  ?       ?      13.687  3.0412 ?              ?         
1 1 1 7   38 0  o 19.198  2.9541 4.1287  0.7410  3.9231  1.1949  4.4642  1.9504  19.191  3.1132 19.205  5.0215 -0.1334381E-01 5.908232  
1 1 1 7   38 1  o 18.454  3.2203 4.0184  0.8348  4.1139  1.5973  3.9139  1.7490  18.810  4.3322 18.098  4.7659 0.7128334      6.440632  
1 1 1 7   38 2  o 19.002  2.1542 3.6585  0.5453  4.9487  1.4649  2.8935  0.8687  21.386  3.4251 16.618  2.6138 4.767778       4.308452  
1 1 1 7   38 3  o 7.3764  1.4784 0.5740  0.1677  0.3736  0.3577  0.7509  0.3156  6.3621  2.2473 8.3907  1.9214 -2.028651      2.956705  
1 1 1 7   38 4  o 22.122  2.8200 5.5574  0.8266  5.8277  1.9851  5.3646  1.4164  21.986  4.6568 22.258  3.1818 -0.2718048     5.640038  
1 1 1 7   38 5  o 18.727  3.0038 3.4444  0.5614  6.1765  2.4112  2.6152  0.7318  21.659  5.5431 15.796  2.3163 5.862737       6.007587  
1 1 1 7   38 6  o 13.434  1.4876 1.8726  0.2802  2.0554  0.6201  1.7219  0.5113  13.997  2.2151 12.871  1.9863 1.126510       2.975287  
1 1 1 7   38 7  o 6.0191  1.3393 0.3739  0.1261  0.3620  0.2311  0.3881  0.2777  5.8873  1.7978 6.1508  1.9856 -0.2635293     2.678560  
1 1 1 7   38 8  o 13.231  2.4227 1.8936  0.3995  3.0309  1.2626  1.3672  0.5844  15.495  4.0349 10.967  2.6827 4.527785       4.845361  
1 1 1 7   38 9  o 18.677  2.9556 4.6624  0.7567  3.9982  1.8088  5.1400  1.3008  16.288  5.0409 21.065  3.0876 -4.777912      5.911293  
1 1 1 7   38 10 o 5.6858  1.7222 0.0000  0.0000  ?       ?       0.3485  0.2127  ?       ?      5.6858  1.7222 ?              ?         
1 1 1 7   38 11 f 9.2857  1.8389 0.0000  0.0000  ?       ?       0.9613  0.3294  ?       ?      9.2857  1.8389 ?              ?         
1 1 1 7   38 12 o 11.290  3.8844 0.0000  0.0000  ?       ?       2.0838  1.0625  ?       ?      11.290  3.8844 ?              ?         
1 1 1 7   39 0  f 8.0163  1.5007 0.6862  0.1695  0.6683  0.2945  0.7106  0.3996  7.9005  1.8871 8.1321  2.3341 -0.2316027     3.001479  
1 1 1 7   39 1  o 14.132  1.6608 2.0650  0.2888  2.3620  0.8151  1.9020  0.4473  14.632  2.8880 13.631  1.6410 1.001830       3.321677  
1 1 1 7   39 2  o 18.897  2.8518 4.0816  0.7051  4.9886  1.8038  3.4994  1.1577  20.216  4.5684 17.578  3.4148 2.637669       5.703562  
1 1 1 7   39 3  o 14.918  2.1860 2.5027  0.4456  2.6607  0.8695  2.3366  0.9142  15.499  2.9121 14.337  3.2609 1.161574       4.371925  
1 1 1 7   39 4  o 11.723  1.4510 1.4609  0.2336  1.7166  0.4777  1.2162  0.4572  12.872  1.8557 10.575  2.2312 2.297024       2.902072  
1 1 1 7   39 5  o 17.453  2.7159 3.6646  0.6513  3.2549  1.3735  4.0341  1.2385  16.215  4.2019 18.691  3.4420 -2.475832      5.431757  
1 1 1 7   39 6  o 19.737  3.2081 4.9968  0.8758  4.5328  1.6650  5.5117  1.8477  18.786  4.4867 20.689  4.5867 -1.903374      6.416300  
1 1 1 7   39 7  o 5.7843  1.3489 0.3408  0.1273  0.3601  0.2250  0.3156  0.2930  5.8289  1.7727 5.7397  2.0335 0.8921528E-01  2.697724  
1 1 1 7   39 8  o 18.295  4.0359 0.0000  0.0000  ?       ?       4.4428  1.4371  ?       ?      18.295  4.0359 ?              ?         
1 1 1 7   39 9  o 4.1538  1.6146 0.0000  0.0000  ?       ?       0.1258  0.1926  ?       ?      4.1538  1.6146 ?              ?         
1 1 1 7   39 10 o 9.2240  2.0164 0.0000  0.0000  ?       ?       0.9719  0.3617  ?       ?      9.2240  2.0164 ?              ?         
1 1 1 7   39 11 o 6.8779  2.0667 0.0000  0.0000  ?       ?       0.5553  0.3071  ?       ?      6.8779  2.0667 ?              ?         
1 1 1 7   40 0  o 8.8017  1.6150 0.8414  0.2013  0.9793  0.4471  0.7284  0.3661  9.4280  2.3713 8.1755  2.1931 1.252536       3.229971  
1 1 1 7   40 1  o 15.366  2.4328 2.7126  0.5065  3.1837  1.1754  2.3558  0.8900  16.404  3.6746 14.328  3.1891 2.075895       4.865520  
1 1 1 7   40 2  o 12.678  1.7625 1.7666  0.3047  1.8227  0.6200  1.7123  0.5992  12.879  2.4960 12.477  2.4892 0.4016047      3.525070  
1 1 1 7   40 3  o 4.4585  1.0172 0.1982  0.0732  0.2227  0.1486  0.1743  0.1442  4.6638  1.4451 4.2532  1.4318 0.4105520      2.034312  
1 1 1 7   40 4  o 14.296  3.0397 2.6370  0.6536  2.7860  1.5374  2.5268  1.1370  14.364  4.6745 14.228  3.8868 0.1355133      6.079322  
1 1 1 7   40 5  o 14.858  2.7825 2.8125  0.5879  2.9893  1.3233  2.6711  1.0579  15.030  4.2265 14.686  3.6202 0.3445110      5.564988  
1 1 1 7   40 6  o 14.457  2.7114 2.6955  0.5427  2.8894  1.3976  2.5724  0.8871  14.282  4.4331 14.632  3.1233 -0.3505363     5.422869  
1 1 1 7   40 7  o 12.135  4.6147 0.0000  0.0000  ?       ?       2.2523  1.5503  ?       ?      12.135  4.6147 ?              ?         
1 1 1 7   40 8  o 8.7534  2.3434 0.0000  0.0000  ?       ?       0.8977  0.4185  ?       ?      8.7534  2.3434 ?              ?         
1 1 1 7   40 9  o 14.394  5.5171 0.0000  0.0000  ?       ?       5.0695  2.2304  ?       ?      14.394  5.5171 ?              ?         
1 1 1 7   40 10 o 4.9095  1.6720 0.0000  0.0000  ?       ?       0.2547  0.1967  ?       ?      4.9095  1.6720 ?              ?         
1 1 1 7   41 0  o 16.854  3.8515 3.9158  0.8844  6.7031  2.9684  2.7330  1.2597  19.236  6.4954 14.473  4.1409 4.763396       7.703053  
1 1 1 7   41 1  o 4.1360  0.8185 0.1619  0.0584  0.3076  0.1150  0.0115  0.1187  5.4019  1.1028 2.8701  1.2097 2.531745       1.636921  
1 1 1 7   41 2  o 10.564  2.0409 1.2393  0.2888  1.0202  0.4476  1.6376  0.8137  9.5165  2.3603 11.612  3.3301 -2.095824      4.081720  
1 1 1 7   41 3  o 4.6236  1.0511 0.2135  0.0796  0.2646  0.1378  0.1438  0.1882  4.9834  1.3497 4.2638  1.6118 0.7195482      2.102264  
1 1 1 7   41 4  o 4.2111  0.9649 0.1596  0.0665  0.0646  0.1122  0.2979  0.1634  3.1509  1.2310 5.2714  1.4861 -2.120527      1.929711  
1 1 1 7   41 5  o 7.7224  1.8976 0.0000  0.0000  ?       ?       0.6645  0.2914  ?       ?      7.7224  1.8976 ?              ?         
1 1 1 7   41 6  o 8.6157  1.8568 0.0000  0.0000  ?       ?       0.8283  0.3108  ?       ?      8.6157  1.8568 ?              ?         
1 1 1 7   41 7  o 6.5387  1.8316 0.0000  0.0000  ?       ?       0.4804  0.2490  ?       ?      6.5387  1.8316 ?              ?         
1 1 1 7   41 8  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 7   41 9  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 7   42 0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 7   42 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 7   42 2  o 8.9749  2.5606 0.0000  0.0000  ?       ?       0.9498  0.4823  ?       ?      8.9749  2.5606 ?              ?         
1 1 1 7   42 3  o 7.4241  1.4049 0.0000  0.0000  ?       ?       0.5926  0.2010  ?       ?      7.4241  1.4049 ?              ?         
1 1 1 7   42 4  o 8.2454  1.9753 0.0000  0.0000  ?       ?       0.7707  0.3219  ?       ?      8.2454  1.9753 ?              ?         
1 1 1 7   42 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 7   42 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 7   42 7  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 7   43 0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 7   43 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 7   43 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 7   43 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 7   43 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 7   43 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 7   44 0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 7   44 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 7   44 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 8   0  0  o 53.300  3.2078 29.360  2.3406  25.665  4.9434  32.682  4.4455  49.869  5.0500 56.730  3.9569 0.000000       0.000000  
1 1 1 8   0  1  o 15.305  2.8791 2.5663  0.7930  2.5663  0.7930  2.5663  0.7930  15.305  2.8791 15.305  2.8791 0.000000       0.000000  
1 1 1 8   0  2  o 42.381  2.6330 18.396  1.5535  17.414  3.0841  19.393  3.1302  41.193  3.8042 43.569  3.6413 0.000000       0.000000  
1 1 1 8   0  3  o 220.815 2.4485 487.274 7.6169  466.084 14.388  511.110 16.185  215.733 3.3365 225.897 3.5844 0.000000       0.000000  
1 1 1 8   0  4  o 81.504  2.8632 66.161  3.1785  61.528  5.4359  72.684  7.6541  78.175  3.4918 84.834  4.5386 0.000000       0.000000  
1 1 1 8   0  5  o 21.836  1.5353 4.4778  0.4064  6.4780  1.2809  3.5482  0.5954  25.046  2.6076 18.626  1.6216 0.000000       0.000000  
1 1 1 8   0  6  o 7.7803  2.1755 0.7341  0.2974  0.0402  0.5576  1.5274  0.6375  4.4168  2.8426 11.144  3.2940 0.000000       0.000000  
1 1 1 8   0  7  o 92.877  1.7648 86.486  2.3140  84.532  4.5807  88.480  4.6764  91.815  2.4986 93.940  2.4929 0.000000       0.000000  
1 1 1 8   0  8  f 50.708  2.6193 25.583  1.7980  22.407  3.0340  30.204  4.4137  46.970  3.2615 54.445  4.0994 0.000000       0.000000  
1 1 1 8   0  9  o 21.070  2.7072 4.5449  0.6978  2.9356  1.1339  7.1195  1.8142  15.692  4.1909 26.447  3.4280 0.000000       0.000000  
1 1 1 8   0  10 o 6.6375  2.4851 0.5678  0.3004  1.0387  0.7728  0.2685  0.4914  8.3795  4.0245 4.8955  2.9165 0.000000       0.000000  
1 1 1 8   0  11 f 84.561  3.0151 72.524  3.5445  70.401  7.6803  74.343  6.5822  83.309  4.6397 85.813  3.8519 0.000000       0.000000  
1 1 1 8   0  12 o 15.920  2.2836 2.9394  0.4206  2.3223  0.9664  3.4149  0.7448  13.729  4.0535 18.111  2.1045 0.000000       0.000000  
1 1 1 8   0  13 o 79.300  2.6651 63.585  2.8780  63.332  6.7312  63.773  5.0275  79.039  4.2846 79.560  3.1705 0.000000       0.000000  
1 1 1 8   0  14 o 63.231  2.5926 39.410  2.0154  44.464  5.9127  36.797  3.0575  66.020  4.5210 60.442  2.5390 0.000000       0.000000  
1 1 1 8   0  15 o 38.971  1.5088 15.393  0.7594  15.152  1.9692  15.544  1.2362  38.628  2.5722 39.315  1.5777 0.000000       0.000000  
1 1 1 8   0  16 o 6.8328  1.9381 0.5931  0.1940  1.0924  0.4886  0.2644  0.3217  9.2713  2.9929 4.3943  2.4632 0.000000       0.000000  
1 1 1 8   0  17 o 8.6167  2.1062 0.9726  0.2322  1.0852  0.4697  0.8626  0.4593  9.3018  2.8900 7.9316  3.0646 0.000000       0.000000  
1 1 1 8   0  18 o 28.437  1.8462 8.2962  0.7248  8.9916  1.5981  7.7190  1.3264  29.499  2.7535 27.376  2.4600 0.000000       0.000000  
1 1 1 8   0  19 o 64.845  7.3632 46.979  9.3378  46.979  9.3378  46.979  9.3378  64.845  7.3632 64.845  7.3632 0.000000       0.000000  
1 1 1 8   0  20 o 22.685  3.9665 5.7077  1.6474  5.7077  1.6474  5.7077  1.6474  22.685  3.9665 22.685  3.9665 0.000000       0.000000  
1 1 1 8   0  21 o 33.499  3.3885 11.979  2.2282  11.979  2.2282  11.979  2.2282  33.499  3.3885 33.499  3.3885 0.000000       0.000000  
1 1 1 8   0  22 o 12.634  3.2270 1.9388  0.7038  1.9388  0.7038  1.9388  0.7038  12.634  3.2270 12.634  3.2270 0.000000       0.000000  
1 1 1 8   0  23 o 34.603  6.7038 16.680  4.1484  16.680  4.1484  16.680  4.1484  34.603  6.7038 34.603  6.7038 0.000000       0.000000  
1 1 1 8   0  24 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 8   1  0  o 323.888 2.7259 1050.10 12.425  1066.10 26.483  1035.96 23.406  326.178 4.0596 321.598 3.6390 4.580414       5.451848  
1 1 1 8   1  1  o 92.891  2.0476 86.583  2.6692  83.338  5.6702  89.469  5.0435  91.235  3.1075 94.546  2.6672 -3.311386      4.095141  
1 1 1 8   1  2  o 112.700 2.2448 126.364 3.2804  130.578 8.7139  123.821 5.2609  114.165 3.8164 111.235 2.3648 2.930031       4.489623  
1 1 1 8   1  3  o 95.293  2.1585 91.807  2.6525  87.304  6.9221  94.604  4.3003  93.352  3.7075 97.233  2.2113 -3.881371      4.316915  
1 1 1 8   1  4  o 59.439  1.7535 35.508  1.4384  34.167  3.2525  36.571  2.5790  58.422  2.7837 60.455  2.1330 -2.033638      3.506933  
1 1 1 8   1  5  o 186.747 2.1309 351.109 5.5119  332.200 12.247  366.584 10.023  182.122 3.3623 191.373 2.6187 -9.251724      4.261740  
1 1 1 8   1  6  o 27.892  1.2552 7.7526  0.4872  8.0797  1.1011  7.4930  0.8739  28.416  1.9374 27.368  1.5965 1.048481       2.510461  
1 1 1 8   1  7  o 138.252 1.8567 190.555 3.5612  198.498 8.1314  184.365 6.3361  140.788 2.8878 135.717 2.3343 5.070694       3.713314  
1 1 1 8   1  8  o 74.896  1.6834 56.384  1.7499  58.153  3.1835  54.225  3.8857  76.217  2.0885 73.575  2.6407 2.642372       3.366716  
1 1 1 8   1  9  o 129.721 2.0651 168.974 3.7776  162.526 7.7805  175.059 7.3425  127.296 3.0561 132.147 2.7782 -4.850784      4.130109  
1 1 1 8   1  10 o 226.970 2.6091 515.133 8.0469  500.193 13.720  536.324 19.461  223.210 3.0734 230.731 4.2172 -7.521103      5.218251  
1 1 1 8   1  11 o 114.148 1.6439 130.600 2.6448  129.817 5.0403  131.465 5.5646  113.802 2.2145 114.495 2.4301 -0.6924210     3.287750  
1 1 1 8   1  12 o 49.766  1.3233 24.255  0.9011  21.181  1.5195  28.735  2.2142  45.989  1.6520 53.543  2.0677 -7.554199      2.646624  
1 1 1 8   1  13 o 59.507  1.6142 35.462  1.3566  38.193  2.8190  32.929  2.6150  61.712  2.2840 57.302  2.2818 4.410694       3.228498  
1 1 1 8   1  14 o 61.566  1.7192 38.154  1.4808  39.464  2.7649  36.644  3.1884  62.727  2.2039 60.405  2.6392 2.321926       3.438402  
1 1 1 8   1  15 o 48.704  1.2005 23.812  0.8116  23.361  1.8143  24.177  1.4686  48.275  1.8792 49.133  1.4945 -0.8576012     2.401004  
1 1 1 8   1  16 f 19.494  1.2205 3.7466  0.3312  3.1591  0.5828  4.5201  0.7673  17.755  1.6411 21.233  1.8069 -3.478189      2.440917  
1 1 1 8   1  17 o 31.619  1.1257 10.044  0.5009  8.6723  0.9773  11.487  1.0276  29.396  1.6623 33.841  1.5183 -4.445173      2.251331  
1 1 1 8   1  18 o 50.080  1.3601 25.282  0.9625  24.275  1.9338  26.280  1.9163  49.077  1.9702 51.083  1.8757 -2.005859      2.720241  
1 1 1 8   1  19 o 33.530  1.7564 11.012  0.7709  13.536  2.1101  9.5596  1.2146  36.325  2.9045 30.736  1.9758 5.589003       3.512833  
1 1 1 8   1  20 o 35.516  2.4626 13.309  1.2303  13.783  2.6395  12.894  2.3046  36.004  3.6655 35.027  3.2897 0.9774818      4.925231  
1 1 1 8   1  21 o 13.196  2.8035 1.9687  0.5654  1.8890  1.1361  2.0477  1.1255  12.952  3.9923 13.440  3.9368 -0.4881649     5.606908  
1 1 1 8   1  22 o 31.044  3.4885 12.041  1.4843  12.242  2.8152  11.818  3.1398  32.006  4.3980 30.082  5.4162 1.923298       6.976964  
1 1 1 8   1  23 o 12.535  2.4165 1.9551  0.4464  1.6303  1.0074  2.2134  0.8015  11.369  3.7840 13.702  3.0066 -2.332586      4.833047  
1 1 1 8   1  24 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 8   2  0  o 169.479 1.9024 287.699 4.5129  284.967 9.8100  290.027 8.3577  168.721 2.9072 170.238 2.4547 -1.516846      3.804894  
1 1 1 8   2  1  o 71.680  1.4529 51.672  1.4588  47.602  3.0703  55.357  2.7794  68.973  2.2257 74.386  1.8682 -5.413017      2.905863  
1 1 1 8   2  2  o 186.951 2.1638 349.336 5.6462  356.159 12.535  343.743 10.274  188.589 3.3233 185.312 2.7721 3.276718       4.327687  
1 1 1 8   2  3  o 192.817 2.1498 373.819 5.6635  361.682 13.194  382.947 9.9227  190.027 3.4717 195.607 2.5364 -5.579437      4.299533  
1 1 1 8   2  4  o 153.870 2.4223 239.073 4.8824  228.477 12.404  245.951 8.0517  150.982 4.1078 156.758 2.5682 -5.776138      4.844557  
1 1 1 8   2  5  o 40.227  3.3978 16.199  1.8557  16.449  4.4627  16.021  3.1766  40.471  5.5134 39.982  3.9726 0.4890289      6.795506  
1 1 1 8   2  6  o 196.623 2.2721 388.486 6.2629  369.995 13.317  404.904 11.823  192.165 3.4649 201.081 2.9400 -8.915756      4.544136  
1 1 1 8   2  7  o 133.537 2.5168 177.801 4.4825  183.435 11.273  174.081 7.4414  135.228 4.1682 131.846 2.8220 3.382278       5.033643  
1 1 1 8   2  8  o 59.318  1.8879 35.668  1.5138  32.747  3.5517  37.838  2.6382  57.158  3.1069 61.478  2.1457 -4.319916      3.775836  
1 1 1 8   2  9  o 62.847  2.0135 39.654  1.7595  39.108  3.9178  40.099  3.1940  62.436  3.1374 63.258  2.5246 -0.8218079     4.027065  
1 1 1 8   2  10 o 91.187  1.5597 83.747  1.9636  86.874  3.5340  79.836  4.4191  93.137  1.8972 89.237  2.4760 3.899643       3.119306  
1 1 1 8   2  11 o 19.185  1.1183 3.6710  0.3014  3.4777  0.5572  3.8989  0.6566  18.638  1.4947 19.732  1.6639 -1.093910      2.236647  
1 1 1 8   2  12 o 11.451  1.1293 1.3118  0.1789  1.3022  0.3185  1.3240  0.4082  11.406  1.3964 11.497  1.7751 -0.9123802E-01 2.258513  
1 1 1 8   2  13 o 94.151  1.8498 89.357  2.3756  91.519  4.1494  86.463  5.5569  95.543  2.1715 92.759  2.9954 2.783791       3.699698  
1 1 1 8   2  14 o 101.196 2.3337 103.151 3.3363  100.547 6.7861  105.670 6.5627  99.919  3.3958 102.473 3.2021 -2.554054      4.667449  
1 1 1 8   2  15 o 84.947  1.9152 73.091  2.1968  75.900  3.7913  69.222  5.2234  86.978  2.1794 82.915  3.1498 4.062531       3.830336  
1 1 1 8   2  16 o 77.508  1.5708 60.276  1.7210  62.255  3.5245  58.389  3.3635  78.748  2.2378 76.268  2.2051 2.480087       3.141668  
1 1 1 8   2  17 o 44.760  1.1848 20.264  0.7414  17.810  1.5390  22.544  1.4304  42.110  1.8274 47.410  1.5085 -5.300114      2.369566  
1 1 1 8   2  18 o 83.049  1.8522 70.080  2.1572  67.872  4.6064  72.024  4.0571  81.726  2.8182 84.372  2.4043 -2.645638      3.704428  
1 1 1 8   2  19 o 17.376  1.8422 3.1882  0.4098  2.8219  0.9940  3.4452  0.6974  16.293  3.1634 18.459  1.8889 -2.166874      3.684423  
1 1 1 8   2  20 o 12.247  2.3884 1.6325  0.4306  1.8623  0.8419  1.3919  0.8816  13.077  3.2332 11.417  3.5162 1.659945       4.776739  
1 1 1 8   2  21 o 29.744  2.5978 9.6982  1.0553  9.2322  2.4194  10.059  1.8716  28.717  4.2125 30.771  3.0412 -2.054703      5.195570  
1 1 1 8   2  22 o 21.093  2.1407 4.8850  0.6135  6.2892  1.3307  3.6838  1.1382  24.160  2.7539 18.027  3.2781 6.132532       4.281355  
1 1 1 8   2  23 o 12.556  2.3391 1.9155  0.4268  2.4716  0.9086  1.4228  0.8050  14.314  3.2476 10.798  3.3672 3.516605       4.678113  
1 1 1 8   2  24 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 8   3  0  o 149.176 1.7760 222.543 3.7420  217.131 7.2224  228.361 7.7652  147.298 2.4516 151.054 2.5703 -3.755569      3.552045  
1 1 1 8   3  1  o 187.732 1.8736 352.762 4.9739  356.388 9.9216  349.117 9.9743  188.700 2.6289 186.763 2.6703 1.937485       3.747247  
1 1 1 8   3  2  o 141.392 1.6908 200.113 3.3782  197.802 6.8856  202.338 6.6318  140.588 2.4489 142.196 2.3319 -1.608246      3.381548  
1 1 1 8   3  3  o 163.269 1.9195 266.811 4.4284  267.617 9.0767  266.044 8.6472  163.506 2.7757 163.032 2.6520 0.4738922      3.838921  
1 1 1 8   3  4  o 106.047 1.7989 112.525 2.6961  114.149 5.5278  110.980 5.2632  106.792 2.5881 105.303 2.4991 1.489639       3.597748  
1 1 1 8   3  5  o 123.765 2.3532 152.821 3.9270  156.791 9.6300  150.087 6.6311  125.084 3.8494 122.446 2.7078 2.637962       4.706384  
1 1 1 8   3  6  o 250.470 2.7702 629.203 9.4482  627.057 22.423  630.766 16.328  250.005 4.4845 250.936 3.2535 -0.9311066     5.540382  
1 1 1 8   3  7  o 130.959 2.0332 171.719 3.7645  167.730 7.3921  175.858 7.6712  129.411 2.8561 132.507 2.8946 -3.095688      4.066462  
1 1 1 8   3  8  o 96.853  1.5949 93.968  2.1748  93.042  4.5848  94.805  4.1372  96.391  2.3782 97.314  2.1257 -0.9224167     3.189756  
1 1 1 8   3  9  o 57.599  2.1950 32.810  1.6817  35.665  4.3203  30.990  2.7535  59.587  3.6252 55.611  2.4757 3.975948       4.389931  
1 1 1 8   3  10 o 48.762  1.6323 23.608  1.1145  21.062  2.0125  26.769  2.4976  45.847  2.1948 51.676  2.4166 -5.828831      3.264505  
1 1 1 8   3  11 o 144.863 2.1773 211.117 4.4218  214.168 8.2609  207.604 9.5148  146.045 2.8282 143.681 3.3111 2.364105       4.354540  
1 1 1 8   3  12 o 85.176  2.0246 73.332  2.2744  75.057  3.7763  70.720  5.7188  86.523  2.1822 83.830  3.4110 2.693161       4.049293  
1 1 1 8   3  13 o 13.793  1.0189 1.8987  0.1955  1.8487  0.3512  1.9617  0.4411  13.590  1.2920 13.997  1.5759 -0.4060659     2.037804  
1 1 1 8   3  14 f 22.961  1.1693 5.2701  0.3773  5.4476  0.8149  5.1170  0.7026  23.318  1.7474 22.604  1.5541 0.7140923      2.338512  
1 1 1 8   3  15 o 82.645  2.0668 68.702  2.4152  66.771  4.7691  70.683  4.8934  81.468  2.9270 83.822  2.9189 -2.354134      4.133700  
1 1 1 8   3  16 o 82.802  1.9133 69.663  2.1972  76.449  4.1022  61.835  4.7316  87.247  2.3509 78.357  3.0192 8.890335       3.826580  
1 1 1 8   3  17 o 34.964  1.1438 12.258  0.5652  11.682  1.1000  12.867  1.1624  34.120  1.6119 35.808  1.6231 -1.687740      2.287512  
1 1 1 8   3  18 o 32.832  1.7988 10.292  0.7526  8.6136  1.1439  13.520  2.1997  29.234  1.9565 36.430  3.0191 -7.196001      3.597592  
1 1 1 8   3  19 o 43.097  1.5955 18.581  0.8978  17.616  1.4394  20.181  2.3863  41.776  1.7228 44.419  2.6861 -2.643066      3.191082  
1 1 1 8   3  20 o 33.585  2.6647 12.050  1.2613  11.432  2.5850  12.639  2.4631  32.633  3.9608 34.537  3.5659 -1.904030      5.329444  
1 1 1 8   3  21 o 16.327  2.2078 2.7613  0.4846  1.9886  0.8005  3.9463  1.2278  13.443  3.0473 19.210  3.1956 -5.767784      4.415601  
1 1 1 8   3  22 o 29.332  3.4077 10.734  1.3816  11.406  2.7833  10.072  2.7435  30.632  4.5432 28.032  5.0804 2.600014       6.815489  
1 1 1 8   3  23 o 8.0227  2.3856 0.4312  0.4360  0.6136  1.1041  0.3121  0.7206  8.8353  3.7048 7.2102  3.0064 1.625070       4.771175  
1 1 1 8   3  24 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 8   4  0  o 119.142 1.8806 142.075 3.1682  142.068 6.2798  142.081 6.3942  119.140 2.6355 119.144 2.6834 -0.3532410E-02 3.761143  
1 1 1 8   4  1  o 243.661 1.7926 594.242 6.1762  600.554 12.285  587.861 12.421  244.964 2.5075 242.357 2.5625 2.606689       3.585242  
1 1 1 8   4  2  o 29.281  1.8168 8.5731  0.7516  8.0748  1.4583  9.1031  1.5511  28.404  2.5671 30.158  2.5716 -1.754457      3.633600  
1 1 1 8   4  3  o 78.670  1.6138 61.726  1.7622  60.107  3.1448  63.788  4.0082  77.507  2.0287 79.834  2.5103 -2.326271      3.227581  
1 1 1 8   4  4  o 212.340 2.1925 451.402 6.5798  454.557 13.464  448.387 12.868  213.060 3.1598 211.620 3.0404 1.440399       4.385007  
1 1 1 8   4  5  o 93.615  1.7064 87.613  2.2465  89.348  4.8159  86.095  4.2106  94.479  2.5487 92.752  2.2698 1.726433       3.412863  
1 1 1 8   4  6  o 146.123 2.0695 213.816 4.2764  212.194 8.5631  215.434 8.5426  145.568 2.9413 146.677 2.9121 -1.108902      4.138962  
1 1 1 8   4  7  o 243.318 2.2270 593.073 7.6605  604.827 15.625  581.767 15.028  245.677 3.1800 240.958 3.1185 4.719467       4.453905  
1 1 1 8   4  8  o 87.338  1.6300 76.064  2.0003  63.660  3.7488  90.254  4.2885  79.733  2.3509 94.942  2.2585 -15.20972      3.259965  
1 1 1 8   4  9  o 110.906 2.1207 124.083 3.1439  119.824 7.6988  127.023 5.3138  109.219 3.5244 112.592 2.3598 -3.372078      4.241499  
1 1 1 8   4  10 o 131.754 2.1141 174.154 3.9294  172.523 7.5312  175.934 8.2163  131.128 2.8717 132.380 3.1033 -1.252441      4.228131  
1 1 1 8   4  11 o 45.100  1.1456 20.394  0.7291  19.547  1.4899  21.206  1.4278  44.178  1.6862 46.021  1.5512 -1.842426      2.291166  
1 1 1 8   4  12 o 69.643  1.6014 48.665  1.5752  45.431  3.1250  51.952  3.1763  67.304  2.3216 71.982  2.2063 -4.678513      3.202774  
1 1 1 8   4  13 o 88.393  1.9896 77.840  2.4474  72.635  4.3530  84.524  5.5906  85.077  2.5582 91.710  3.0480 -6.632133      3.979283  
1 1 1 8   4  14 o 14.832  1.3859 2.2044  0.2906  2.1133  0.5715  2.2986  0.5912  14.520  1.9681 15.143  1.9519 -0.6236477     2.771884  
1 1 1 8   4  15 o 93.241  2.0870 87.201  2.6486  89.275  6.3453  85.714  4.5463  94.101  3.3715 92.381  2.4606 1.720520       4.173926  
1 1 1 8   4  16 o 120.739 2.4478 146.743 4.0705  144.042 7.1505  150.312 9.4500  119.596 2.9894 121.881 3.8767 -2.284798      4.895505  
1 1 1 8   4  17 o 53.610  1.5699 29.288  1.1470  31.433  2.0390  26.530  2.6222  55.940  1.8225 51.281  2.5567 4.659145       3.139776  
1 1 1 8   4  18 f 90.885  4.3866 90.243  5.3608  81.989  12.516  96.428  9.3774  85.930  7.2825 95.840  4.8922 -9.910271      8.773209  
1 1 1 8   4  19 o 44.702  1.7114 20.356  1.0793  20.207  2.0715  20.518  2.2534  44.564  2.3242 44.840  2.5127 -0.2760468     3.422756  
1 1 1 8   4  20 o 13.893  2.0325 2.0058  0.3534  2.1762  0.9969  1.9123  0.5474  14.082  3.5405 13.703  1.9974 0.3792772      4.065064  
1 1 1 8   4  21 o 38.542  2.9209 16.609  1.5868  16.843  3.0583  16.357  3.2980  39.028  3.9181 38.056  4.3331 0.9711685      5.841839  
1 1 1 8   4  22 o 20.831  2.0865 4.6417  0.6020  5.8884  1.4279  3.7330  1.0409  23.110  3.0895 18.553  2.8052 4.557238       4.173005  
1 1 1 8   4  23 o 11.856  2.5664 1.7944  0.4740  1.9702  0.9210  1.6080  0.9765  12.485  3.5309 11.226  3.7254 1.259151       5.132800  
1 1 1 8   4  24 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 8   5  0  o 135.591 1.7726 183.908 3.3923  186.380 7.0698  181.628 6.5217  136.462 2.5904 134.719 2.4205 1.743607       3.545244  
1 1 1 8   5  1  o 87.762  1.7335 77.073  2.1513  78.004  4.3554  76.164  4.2509  88.285  2.4667 87.238  2.4364 1.046799       3.467061  
1 1 1 8   5  2  o 202.167 1.6984 409.191 4.8443  404.865 10.051  413.215 9.3509  201.129 2.4987 203.205 2.3009 -2.076248      3.396712  
1 1 1 8   5  3  o 47.478  2.6216 22.548  1.7524  21.956  3.2976  23.220  3.7397  46.817  3.5218 48.138  3.8844 -1.320328      5.243248  
1 1 1 8   5  4  o 269.162 2.3684 725.632 9.0145  717.502 18.085  733.712 17.974  267.655 3.3784 270.669 3.3202 -3.013672      4.736804  
1 1 1 8   5  5  o 86.856  1.9945 75.411  2.4192  76.852  5.3585  74.225  4.4103  87.601  3.0585 86.110  2.5608 1.491051       3.988989  
1 1 1 8   5  6  o 234.217 2.0758 549.318 6.8754  547.769 13.680  550.884 13.822  233.886 2.9245 234.548 2.9466 -0.6618195     4.151519  
1 1 1 8   5  7  o 35.964  1.4704 12.952  0.7469  12.786  1.5320  13.109  1.4574  35.738  2.1434 36.190  2.0135 -0.4518318     2.940761  
1 1 1 8   5  8  o 184.542 2.1281 341.055 5.5263  336.412 10.405  346.315 11.786  183.227 2.8394 185.857 3.1707 -2.630188      4.256256  
1 1 1 8   5  9  o 84.132  1.9118 71.196  2.2542  74.006  4.2461  68.016  4.8055  85.926  2.4708 82.338  2.9182 3.588539       3.823664  
1 1 1 8   5  10 o 164.682 2.3419 271.976 5.2176  269.922 8.8891  274.895 12.633  164.051 2.7093 165.314 3.8208 -1.263214      4.683862  
1 1 1 8   5  11 o 32.207  1.1826 10.396  0.5355  8.7984  1.0342  12.111  1.1106  29.637  1.7447 34.777  1.5968 -5.139435      2.365116  
1 1 1 8   5  12 o 35.852  1.3669 12.925  0.6826  12.424  1.4965  13.345  1.2551  35.204  2.1254 36.501  1.7192 -1.297089      2.733710  
1 1 1 8   5  13 o 83.662  2.2577 70.406  2.5981  70.116  6.0013  70.627  4.5816  83.450  3.5958 83.874  2.7312 -0.4246979     4.515442  
1 1 1 8   5  14 o 99.821  2.7156 103.020 2.9909  94.326  9.6567  106.921 4.3328  96.380  5.0097 103.263 2.0979 -6.882912      5.431259  
1 1 1 8   5  15 o 113.489 3.3333 133.719 3.9312  124.383 13.717  137.468 5.5105  109.969 6.2370 117.009 2.3547 -7.040504      6.666672  
1 1 1 8   5  16 o 160.201 2.9761 260.602 6.6043  258.263 14.900  262.465 11.862  159.285 4.6773 161.116 3.6811 -1.831039      5.952119  
1 1 1 8   5  17 o 39.773  1.0531 15.824  0.5886  16.522  1.2751  15.227  1.0932  40.578  1.5712 38.968  1.4027 1.609753       2.106204  
1 1 1 8   5  18 o 54.527  1.7895 30.394  1.3518  32.692  2.4942  27.674  2.9516  56.888  2.1922 52.166  2.8290 4.721821       3.578966  
1 1 1 8   5  19 o 19.110  1.2746 3.6758  0.3413  3.8916  0.7524  3.4965  0.6248  19.608  1.9187 18.612  1.6784 0.9956856      2.549240  
1 1 1 8   5  20 f 27.445  1.4599 7.7035  0.5573  7.4117  1.2267  7.9464  1.0212  26.910  2.2793 27.979  1.8249 -1.069286      2.919892  
1 1 1 8   5  21 o 29.916  2.2563 9.5706  0.9516  9.0795  1.7978  10.123  2.0216  29.170  3.0816 30.661  3.2966 -1.491423      4.512624  
1 1 1 8   5  22 o 28.979  2.3510 9.3548  0.9499  8.6946  1.7045  10.186  2.1457  28.096  3.0333 29.862  3.5927 -1.765570      4.701928  
1 1 1 8   5  23 o 13.479  2.0450 2.1497  0.3813  2.3796  0.7029  1.8772  0.8335  14.675  2.3949 12.282  3.3156 2.392421       4.090084  
1 1 1 8   5  24 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 8   6  0  o 103.433 1.8697 106.803 2.6910  109.748 6.0578  104.449 4.8418  104.703 2.8928 102.163 2.3697 2.540703       3.739496  
1 1 1 8   6  1  o 144.175 1.8143 208.070 3.6975  206.576 7.5072  209.521 7.2861  143.662 2.6128 144.687 2.5179 -1.025116      3.628575  
1 1 1 8   6  2  o 107.244 1.8686 115.114 2.8248  114.944 5.3950  115.300 5.9295  107.166 2.5171 107.323 2.7625 -0.1565170     3.737268  
1 1 1 8   6  3  o 168.457 2.0223 284.081 4.8176  280.912 9.5777  287.288 9.6933  167.512 2.8588 169.402 2.8610 -1.890289      4.044548  
1 1 1 8   6  4  o 70.577  1.6883 49.205  1.6125  53.639  3.9937  46.202  2.7045  73.200  2.7279 67.953  1.9900 5.247276       3.376629  
1 1 1 8   6  5  o 188.564 2.0362 355.925 5.4211  359.557 11.248  352.545 10.465  189.485 2.9680 187.643 2.7885 1.841217       4.072389  
1 1 1 8   6  6  o 133.778 2.4148 177.523 3.9731  185.251 11.542  173.467 6.0587  135.906 4.2462 131.650 2.3011 4.256287       4.829647  
1 1 1 8   6  7  o 164.673 2.2667 271.731 5.2722  267.947 10.205  275.775 10.908  163.499 3.1207 165.848 3.2884 -2.349457      4.533481  
1 1 1 8   6  8  o 115.979 2.0005 134.497 3.2735  143.202 6.9100  126.661 6.2203  119.531 2.8905 112.426 2.7664 7.104401       4.000964  
1 1 1 8   6  9  o 109.760 1.8364 120.720 2.8437  118.812 5.4420  122.807 5.9558  108.863 2.4995 110.656 2.6911 -1.792847      3.672801  
1 1 1 8   6  10 o 37.008  1.4795 13.528  0.7335  12.740  1.2119  14.736  1.8580  35.673  1.6986 38.343  2.4228 -2.669743      2.958969  
1 1 1 8   6  11 o 20.691  1.2003 4.2707  0.3499  3.8299  0.6575  4.7722  0.7481  19.555  1.6813 21.827  1.7136 -2.272594      2.400674  
1 1 1 8   6  12 o 75.492  1.9553 57.178  2.0833  58.748  4.3597  55.741  3.9898  76.474  2.8504 74.510  2.6773 1.963364       3.910635  
1 1 1 8   6  13 o 74.845  1.6862 56.144  1.7834  53.041  3.4703  59.425  3.6689  72.719  2.3861 76.971  2.3833 -4.252113      3.372471  
1 1 1 8   6  14 o 62.909  1.6878 39.861  1.4798  38.143  3.2310  41.313  2.7303  61.631  2.6212 64.187  2.1268 -2.556011      3.375538  
1 1 1 8   6  15 o 59.857  1.5513 35.812  1.3079  31.594  2.4592  40.604  2.7939  56.108  2.1915 63.606  2.1963 -7.498837      3.102613  
1 1 1 8   6  16 o 33.733  1.2063 11.413  0.5729  11.310  1.2084  11.506  1.0894  33.583  1.7991 33.882  1.6076 -0.2995491     2.412676  
1 1 1 8   6  17 o 43.414  1.2521 18.552  0.7154  20.691  1.8909  17.250  1.1508  45.350  2.0848 41.477  1.3873 3.872551       2.504170  
1 1 1 8   6  18 o 32.496  1.5010 10.592  0.6840  11.648  1.5141  9.7228  1.2477  33.946  2.2302 31.046  2.0095 2.900360       3.001968  
1 1 1 8   6  19 o 15.716  1.5132 2.3892  0.3211  1.7947  0.5212  3.3431  0.8364  13.311  1.9579 18.121  2.3077 -4.810838      3.026366  
1 1 1 8   6  20 o 54.367  2.9923 32.212  2.0514  30.690  5.4668  33.127  3.2835  52.251  5.2313 56.484  2.9066 -4.232872      5.984562  
1 1 1 8   6  21 f 16.879  1.7704 2.9898  0.4198  3.1778  0.8094  2.7872  0.8721  17.486  2.3145 16.272  2.6798 1.214352       3.540901  
1 1 1 8   6  22 o 12.799  2.4061 1.9173  0.4450  2.0908  0.8733  1.7370  0.9073  13.436  3.2750 12.161  3.5259 1.275089       4.812226  
1 1 1 8   6  23 o 8.1517  2.1172 0.7043  0.3200  0.9484  0.7053  0.5016  0.5859  9.0026  3.1582 7.3009  2.8206 1.701745       4.234420  
1 1 1 8   6  24 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 8   7  0  o 118.584 1.9856 140.814 3.3267  138.895 6.7893  142.657 6.5230  117.788 2.8820 119.379 2.7320 -1.591187      3.971146  
1 1 1 8   7  1  o 165.743 1.9484 274.928 4.5651  278.584 9.3190  271.416 8.9490  166.820 2.7931 164.665 2.7174 2.155457       3.896870  
1 1 1 8   7  2  o 108.674 1.8360 118.172 2.8206  115.954 5.5246  120.486 5.7630  107.634 2.5664 109.715 2.6264 -2.080940      3.672064  
1 1 1 8   7  3  o 103.811 2.0067 107.905 2.9442  108.907 5.7877  106.868 5.9926  104.304 2.7744 103.318 2.9001 0.9861603      4.013439  
1 1 1 8   7  4  o 74.233  1.4409 55.131  1.5046  55.275  3.2026  55.004  2.8380  74.321  2.1545 74.144  1.9138 0.1773605      2.881796  
1 1 1 8   7  5  o 199.249 2.0250 397.359 5.6839  394.265 10.790  400.802 12.011  198.443 2.7187 200.055 3.0019 -1.612213      4.050021  
1 1 1 8   7  6  o 53.349  1.9930 28.551  1.4786  28.970  2.6881  28.038  3.2861  53.793  2.4986 52.904  3.1058 0.8895760      3.986041  
1 1 1 8   7  7  o 147.275 1.7584 217.198 3.6600  215.811 7.1554  218.650 7.4922  146.798 2.4372 147.752 2.5354 -0.9536896     3.516825  
1 1 1 8   7  8  o 177.275 2.4368 315.216 6.1052  324.489 12.550  306.432 11.889  179.804 3.4900 174.746 3.4017 5.058304       4.873531  
1 1 1 8   7  9  f 78.021  1.6243 61.102  1.7770  62.321  3.3289  59.706  3.8117  78.870  2.1104 77.171  2.4696 1.699097       3.248507  
1 1 1 8   7  10 o 112.716 2.0526 127.559 3.2024  127.967 5.7286  127.041 7.2619  112.969 2.5355 112.464 3.2286 0.5048447      4.105150  
1 1 1 8   7  11 f 104.355 1.4488 109.218 2.1363  114.326 4.2706  104.106 4.2746  106.804 1.9993 101.907 2.0973 4.897049       2.897573  
1 1 1 8   7  12 o 96.224  1.8910 92.539  2.5155  89.569  4.4372  96.426  5.8086  94.494  2.3478 97.954  2.9649 -3.459763      3.781966  
1 1 1 8   7  13 o 65.444  1.5077 42.960  1.3938  41.971  2.8419  43.912  2.7354  64.700  2.1962 66.188  2.0664 -1.488770      3.015490  
1 1 1 8   7  14 o 79.343  1.8281 63.219  2.0434  62.934  4.2984  63.478  3.8950  79.156  2.7151 79.530  2.4488 -0.3738480     3.656282  
1 1 1 8   7  15 o 20.567  1.5969 4.2738  0.4462  4.0777  1.0489  4.4189  0.7765  20.141  2.6038 20.994  1.8493 -0.8528328     3.193710  
1 1 1 8   7  16 o 71.808  1.7533 51.874  1.7597  51.840  3.8582  51.902  3.2354  71.750  2.6887 71.867  2.2510 -0.1176147     3.506526  
1 1 1 8   7  17 o 49.914  1.3670 25.058  0.9630  24.743  1.9901  25.354  1.8659  49.599  2.0062 50.229  1.8574 -0.6300049     2.734010  
1 1 1 8   7  18 o 43.497  1.6920 19.188  1.0147  18.964  2.3205  19.363  1.8030  43.198  2.6859 43.795  2.0585 -0.5963821     3.384003  
1 1 1 8   7  19 o 24.042  1.1095 5.7253  0.3702  4.8834  0.6450  6.8597  0.8690  22.017  1.4647 26.067  1.6670 -4.049416      2.219060  
1 1 1 8   7  20 o 31.970  2.5018 11.330  0.9624  9.0791  2.5916  12.660  1.5308  28.758  4.5059 35.182  2.1756 -6.423922      5.003598  
1 1 1 8   7  21 o 16.963  1.4559 2.9674  0.3452  3.6871  0.7355  2.3309  0.6505  18.928  1.9429 14.998  2.1688 3.930679       2.911774  
1 1 1 8   7  22 o 18.320  2.1427 3.6365  0.5057  3.2273  0.8170  4.3012  1.3269  17.437  2.3428 19.203  3.5883 -1.765942      4.285383  
1 1 1 8   7  23 o 24.243  2.8814 7.8286  0.9656  7.2074  1.8771  8.4867  1.9887  22.970  4.2456 25.516  3.8968 -2.546228      5.762838  
1 1 1 8   7  24 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 8   8  0  o 119.688 2.0367 143.490 3.4338  141.889 7.2118  144.944 6.5548  119.043 3.0291 120.332 2.7236 -1.288910      4.073484  
1 1 1 8   8  1  o 93.963  1.4516 88.136  1.9071  90.665  4.2151  86.046  3.4830  95.187  2.2141 92.739  1.8779 2.447754       2.903224  
1 1 1 8   8  2  o 175.745 2.3149 309.310 5.7535  311.106 11.534  307.522 11.480  176.255 3.2720 175.236 3.2755 1.018570       4.629823  
1 1 1 8   8  3  o 57.173  2.1168 32.686  1.7063  31.790  3.2395  33.682  3.6052  56.349  2.8745 57.997  3.1081 -1.647137      4.233594  
1 1 1 8   8  4  o 156.853 2.0073 245.534 4.4285  233.223 8.2405  259.837 9.5731  152.627 2.6996 161.080 2.9715 -8.453079      4.014688  
1 1 1 8   8  5  o 57.171  1.9086 32.696  1.5419  34.633  3.1759  30.867  2.9968  58.816  2.6999 55.526  2.6986 3.290306       3.817294  
1 1 1 8   8  6  o 56.248  2.3165 31.580  1.8333  34.058  3.9663  29.451  3.4091  58.286  3.4025 54.210  3.1444 4.075775       4.632925  
1 1 1 8   8  7  o 235.951 2.0302 557.778 6.7701  554.065 13.233  561.667 13.862  235.156 2.8136 236.745 2.9277 -1.588440      4.060496  
1 1 1 8   8  8  o 160.279 2.8927 259.354 6.1101  253.763 15.459  263.008 10.104  158.654 4.8719 161.905 3.1202 -3.250763      5.785449  
1 1 1 8   8  9  o 31.328  1.1121 9.8461  0.4907  10.316  0.9511  9.3451  1.0138  32.104  1.4813 30.552  1.6592 1.551716       2.224198  
1 1 1 8   8  10 o 54.146  1.8263 29.627  1.3656  31.275  2.4767  27.602  3.0441  55.859  2.2169 52.433  2.9029 3.426308       3.652572  
1 1 1 8   8  11 o 93.420  1.3152 87.194  1.6812  85.802  2.9144  89.092  3.9733  92.566  1.5742 94.273  2.1073 -1.707039      2.630420  
1 1 1 8   8  12 o 93.351  1.5275 88.230  1.7445  90.207  2.6882  84.577  4.9691  94.924  1.4160 91.778  2.7071 3.146202       3.055077  
1 1 1 8   8  13 o 157.116 2.1306 248.142 4.7333  248.886 9.5801  247.415 9.3556  157.340 3.0444 156.891 2.9816 0.4487305      4.261220  
1 1 1 8   8  14 o 26.778  1.2268 7.1842  0.4645  7.2232  0.9249  7.1448  0.9333  26.852  1.7222 26.705  1.7475 0.1469421      2.453539  
1 1 1 8   8  15 o 77.372  2.4616 60.450  2.6906  60.063  5.5138  60.819  5.2550  77.110  3.5753 77.634  3.3845 -0.5241852     4.923153  
1 1 1 8   8  16 o 55.203  1.2838 30.527  0.9990  31.754  2.1179  29.431  1.8911  56.244  1.8828 54.162  1.7457 2.081871       2.567583  
1 1 1 8   8  17 o 38.688  1.7745 15.110  0.9706  15.360  1.9753  14.868  1.9084  39.000  2.5324 38.377  2.4863 0.6228943      3.548946  
1 1 1 8   8  18 o 59.353  2.0097 35.802  1.6639  34.815  3.0138  37.018  3.7146  58.544  2.5740 60.163  3.0871 -1.618988      4.019412  
1 1 1 8   8  19 o 21.172  1.5015 4.5795  0.4444  5.4864  0.9052  3.7050  0.8728  23.269  1.9451 19.074  2.2880 4.195248       3.003089  
1 1 1 8   8  20 o 50.055  3.5295 28.405  2.4743  28.438  5.3444  28.376  4.6075  49.593  5.3882 50.517  4.5603 -0.9239616     7.058986  
1 1 1 8   8  21 o 18.117  1.4968 3.4124  0.3626  3.3453  0.8875  3.4588  0.6129  17.844  2.4868 18.390  1.6665 -0.5456448     2.993550  
1 1 1 8   8  22 o 9.0822  1.9235 0.8890  0.2814  0.4903  0.5529  1.3022  0.5730  7.3920  2.7699 10.772  2.6696 -3.380374      3.846960  
1 1 1 8   8  23 o 18.457  3.3053 5.1234  0.8698  5.6630  1.7161  4.5689  1.7637  19.920  4.4240 16.994  4.9121 2.925470       6.610602  
1 1 1 8   8  24 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 8   9  0  o 161.392 2.0284 260.817 4.6277  271.384 9.3007  250.352 9.2106  164.649 2.8244 158.135 2.9122 6.513824       4.056895  
1 1 1 8   9  1  o 54.750  1.9095 30.018  1.4756  29.615  3.0465  30.397  2.8616  54.391  2.8005 55.108  2.5963 -0.7176971     3.818903  
1 1 1 8   9  2  o 298.548 2.3202 893.607 9.7415  908.690 18.472  876.776 20.612  301.245 3.0659 295.850 3.4834 5.394257       4.640470  
1 1 1 8   9  3  o 175.777 2.5967 310.152 6.2806  305.708 14.448  313.570 11.110  174.611 4.1371 176.942 3.1395 -2.331223      5.193484  
1 1 1 8   9  4  o 255.982 2.2831 656.401 8.2622  658.824 16.297  653.909 16.759  256.468 3.1771 255.496 3.2796 0.9720459      4.566184  
1 1 1 8   9  5  o 221.076 2.0223 489.609 6.3188  499.345 12.491  479.642 12.788  223.307 2.7968 218.844 2.9216 4.463684       4.044530  
1 1 1 8   9  6  o 202.695 1.9582 411.581 5.6120  408.527 11.071  414.720 11.382  201.936 2.7412 203.453 2.7971 -1.517212      3.916336  
1 1 1 8   9  7  o 111.554 1.5946 124.463 2.5130  131.213 5.2129  118.181 4.8520  114.469 2.2770 108.639 2.2331 5.830292       3.189277  
1 1 1 8   9  8  o 100.121 2.0432 100.565 2.8928  100.839 5.8340  100.296 5.7380  100.254 2.9096 99.989  2.8693 0.2654419      4.086409  
1 1 1 8   9  9  o 19.643  1.3123 3.8515  0.3626  4.5095  0.7712  3.2677  0.6842  21.221  1.8171 18.064  1.8939 3.157829       2.624627  
1 1 1 8   9  10 o 65.825  1.7393 42.428  1.4963  39.072  2.3811  48.104  4.0271  62.447  1.9065 69.202  2.9097 -6.754776      3.478641  
1 1 1 8   9  11 o 98.779  1.6192 97.806  2.2450  98.481  4.8424  97.223  4.1854  99.077  2.4437 98.481  2.1250 0.5959549      3.238434  
1 1 1 8   9  12 o 94.417  2.0394 89.498  2.6775  89.042  4.8349  90.064  6.0007  94.193  2.5665 94.642  3.1702 -0.4498215     4.078853  
1 1 1 8   9  13 o 38.324  1.4155 14.689  0.7606  15.172  1.6629  14.281  1.4016  38.898  2.1375 37.751  1.8564 1.146568       2.831089  
1 1 1 8   9  14 o 19.896  1.2258 3.9653  0.3444  3.9926  0.7128  3.9398  0.6663  19.961  1.7855 19.831  1.6799 0.1298943      2.451549  
1 1 1 8   9  15 o 91.282  1.8274 83.704  2.3165  84.354  5.2164  83.185  4.1669  91.548  2.8490 91.016  2.2891 0.5327682      3.654720  
1 1 1 8   9  16 o 25.244  1.4781 6.4037  0.5250  6.3809  0.9917  6.4293  1.1158  25.203  1.9673 25.284  2.2065 -0.8048058E-01 2.956200  
1 1 1 8   9  17 o 23.117  1.4242 5.4193  0.4609  4.6013  0.9305  6.2222  0.9132  21.362  2.1778 24.871  1.8360 -3.508886      2.848468  
1 1 1 8   9  18 o 10.210  1.5896 1.0791  0.2225  0.8029  0.3997  1.4259  0.5018  8.7396  2.2677 11.679  2.2282 -2.939838      3.179179  
1 1 1 8   9  19 o 20.630  1.3975 4.2471  0.3884  3.9342  0.6451  4.7203  0.9760  19.737  1.6343 21.522  2.2673 -1.784647      2.794939  
1 1 1 8   9  20 o 31.773  2.1865 10.622  0.9460  11.021  2.2617  10.335  1.6261  32.022  3.5315 31.525  2.5790 0.4965324      4.373009  
1 1 1 8   9  21 o 27.116  2.0087 7.8345  0.7467  8.1045  1.7517  7.6339  1.3016  27.276  3.2111 26.957  2.4142 0.3186417      4.017392  
1 1 1 8   9  22 o 11.827  1.9026 1.5096  0.2979  2.0950  0.7712  1.1413  0.4853  13.534  2.9319 10.120  2.4256 3.413871       3.805232  
1 1 1 8   9  23 o 11.083  2.2677 1.5120  0.3896  0.8356  0.6907  2.3872  0.8937  8.4922  3.1106 13.674  3.3008 -5.181374      4.535491  
1 1 1 8   9  24 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 8   10 0  o 63.257  1.7586 40.472  1.5496  46.075  2.9901  34.444  3.2165  67.856  2.2033 58.658  2.7417 9.197231       3.517295  
1 1 1 8   10 1  o 147.228 2.1137 217.020 4.4003  214.745 8.6905  219.354 8.9136  146.448 2.9671 148.008 3.0112 -1.560364      4.227406  
1 1 1 8   10 2  f 78.779  1.7767 61.675  1.8373  64.149  4.7819  60.131  2.9837  80.037  2.9873 77.522  1.9244 2.515739       3.553474  
1 1 1 8   10 3  o 179.949 2.3093 324.150 5.8564  319.818 11.127  328.965 12.364  178.694 3.1133 181.203 3.4116 -2.508774      4.618653  
1 1 1 8   10 4  o 66.621  1.6832 44.156  1.5560  46.793  3.5687  42.117  2.7588  68.368  2.6099 64.874  2.1263 3.493507       3.366452  
1 1 1 8   10 5  o 115.158 2.2046 133.205 3.5502  136.667 6.5964  129.171 7.6880  116.803 2.8237 113.512 3.3864 3.291367       4.409217  
1 1 1 8   10 6  o 201.837 2.4523 408.967 6.5869  410.515 10.989  406.651 16.442  202.429 2.7144 201.246 4.0850 1.183609       4.904588  
1 1 1 8   10 7  o 72.836  1.9769 53.208  2.0348  55.274  4.0539  51.126  4.0855  74.261  2.7295 71.412  2.8605 2.849098       3.953839  
1 1 1 8   10 8  o 90.826  1.6716 82.685  2.1471  82.061  4.2828  83.313  4.3056  90.482  2.3667 91.170  2.3613 -0.6885529     3.343166  
1 1 1 8   10 9  o 63.401  1.7647 40.390  1.5763  42.514  3.0669  38.143  3.2432  65.129  2.3544 61.673  2.6293 3.456326       3.529397  
1 1 1 8   10 10 o 67.305  1.7051 45.189  1.4097  44.598  2.1545  46.306  4.0778  66.733  1.6143 67.877  3.0038 -1.144333      3.410105  
1 1 1 8   10 11 o 8.8138  1.3165 0.8248  0.1553  0.6130  0.3718  0.9767  0.2668  7.7499  2.2604 9.8777  1.3504 -2.127847      2.633038  
1 1 1 8   10 12 o 117.115 1.3046 137.409 2.1607  137.188 4.3360  137.628 4.3069  117.021 1.8527 117.210 1.8372 -0.1894302     2.609185  
1 1 1 8   10 13 o 67.486  2.0009 45.768  1.9003  45.788  4.0301  45.750  3.5959  67.481  2.9861 67.491  2.6640 -0.9910583E-02 4.001701  
1 1 1 8   10 14 o 12.687  1.4334 1.6186  0.2484  1.2539  0.4480  2.0723  0.5574  10.998  2.1120 14.376  1.9386 -3.377839      2.866869  
1 1 1 8   10 15 o 116.965 2.4544 138.112 4.0591  141.725 8.1305  134.510 8.1058  118.505 3.4304 115.424 3.5113 3.081345       4.908887  
1 1 1 8   10 16 o 57.182  1.6215 32.725  1.2775  31.483  2.2325  34.386  2.9866  55.968  1.9945 58.396  2.5572 -2.428532      3.243010  
1 1 1 8   10 17 f 70.038  2.8527 49.751  2.6542  46.366  4.3326  55.104  6.8512  67.413  3.2135 72.663  4.7143 -5.250710      5.705391  
1 1 1 8   10 18 o 25.839  1.2933 6.7243  0.4713  6.3545  0.8931  7.1374  0.9979  25.095  1.7795 26.583  1.8771 -1.487778      2.586523  
1 1 1 8   10 19 o 43.670  1.7174 19.650  1.0497  21.115  2.0006  18.033  2.2086  45.488  2.1990 41.853  2.6385 3.635036       3.434777  
1 1 1 8   10 20 o 32.348  2.1505 10.937  0.9113  11.790  2.3871  10.410  1.4742  32.977  3.6193 31.720  2.3237 1.257057       4.301090  
1 1 1 8   10 21 o 13.250  1.7393 1.9025  0.3144  1.2540  0.5999  2.6167  0.6607  10.633  2.7869 15.867  2.0819 -5.233601      3.478644  
1 1 1 8   10 22 f 16.490  2.0228 3.0837  0.4037  3.0159  1.1096  3.1225  0.6347  15.725  3.6034 17.255  1.8392 -1.529860      4.045650  
1 1 1 8   10 23 o 12.316  1.8143 1.7715  0.2978  1.9773  0.7084  1.6221  0.5139  12.716  2.8556 11.916  2.2387 0.7998171      3.628572  
1 1 1 8   10 24 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 8   11 0  o 293.669 2.4485 864.001 10.168  855.781 20.172  872.355 20.503  292.263 3.4511 295.076 3.4742 -2.812805      4.896959  
1 1 1 8   11 1  o 167.721 1.9851 281.648 4.7070  280.749 9.2705  282.574 9.5620  167.452 2.7681 167.990 2.8460 -0.5375671     3.970164  
1 1 1 8   11 2  o 97.347  1.8007 93.875  2.4318  86.449  4.2754  103.671 5.6397  92.938  2.3001 101.756 2.7712 -8.817253      3.601405  
1 1 1 8   11 3  o 133.348 1.6566 177.918 3.1232  182.121 6.3671  173.872 6.1302  134.892 2.3601 131.804 2.3255 3.088638       3.313300  
1 1 1 8   11 4  o 83.696  2.8049 70.185  3.3144  72.582  6.9211  67.983  6.3602  85.058  4.0684 82.333  3.8625 2.725464       5.609884  
1 1 1 8   11 5  o 25.823  1.2876 6.6410  0.4671  7.1698  1.0209  6.1950  0.8610  26.765  1.9073 24.881  1.7302 1.883854       2.575107  
1 1 1 8   11 6  o 43.195  1.3342 18.685  0.8121  18.482  1.7014  18.870  1.5536  42.968  1.9798 43.421  1.7890 -0.4528580     2.668366  
1 1 1 8   11 7  o 89.694  1.5533 80.569  1.9690  81.682  4.0371  79.510  3.8435  90.295  2.2355 89.092  2.1570 1.202972       3.106507  
1 1 1 8   11 8  o 80.533  1.8550 64.326  2.0555  70.353  4.8803  59.940  3.5512  83.729  2.9143 77.337  2.2960 6.392517       3.710089  
1 1 1 8   11 9  o 35.799  1.2620 12.852  0.6262  12.989  1.1270  12.681  1.4094  36.021  1.5644 35.578  1.9807 0.4421654      2.523981  
1 1 1 8   11 10 o 40.207  1.0668 16.094  0.5878  15.565  1.0168  16.820  1.3934  39.434  1.2893 40.980  1.7001 -1.545986      2.133682  
1 1 1 8   11 11 o 89.588  1.8956 80.634  2.3977  82.233  4.6781  78.953  4.9188  90.512  2.5843 88.664  2.7738 1.848312       3.791121  
1 1 1 8   11 12 o 61.596  1.4328 38.061  1.2433  37.273  2.5989  38.784  2.3838  60.977  2.1310 62.215  1.9158 -1.237991      2.865537  
1 1 1 8   11 13 o 178.595 1.9236 320.456 4.8565  332.352 9.7496  308.648 9.6766  181.910 2.6798 175.280 2.7603 6.630432       3.847164  
1 1 1 8   11 14 o 26.452  1.1532 7.0114  0.4308  6.4627  0.8453  7.5816  0.8785  25.396  1.6643 27.509  1.5967 -2.112919      2.306396  
1 1 1 8   11 15 o 92.837  2.2451 86.659  2.9301  83.184  5.4516  90.698  6.3351  90.871  2.9997 94.803  3.3412 -3.932266      4.490175  
1 1 1 8   11 16 o 57.616  1.5066 33.374  1.2189  33.000  2.2734  33.805  2.6280  57.293  1.9840 57.940  2.2679 -0.6471786     3.013220  
1 1 1 8   11 17 o 70.019  2.8544 50.570  2.7641  49.752  4.9131  51.623  6.3195  69.643  3.5273 70.395  4.4886 -0.7511215     5.708739  
1 1 1 8   11 18 o 26.643  1.3690 7.1745  0.5147  6.9792  0.9848  7.3884  1.0784  26.274  1.8741 27.013  1.9960 -0.7392807     2.737974  
1 1 1 8   11 19 o 7.4421  1.7226 0.5403  0.2055  0.4324  0.3620  0.6819  0.4752  6.7119  2.2681 8.1722  2.5933 -1.460310      3.445259  
1 1 1 8   11 20 f 12.690  1.8211 1.6676  0.3013  2.1758  0.7781  1.3465  0.4917  14.152  2.8491 11.227  2.2690 2.924594       3.642203  
1 1 1 8   11 21 o 23.580  2.0831 6.0650  0.6834  5.4636  1.4523  6.5994  1.2908  22.262  3.2617 24.897  2.5922 -2.634575      4.166292  
1 1 1 8   11 22 o 24.282  3.0515 7.6765  0.9483  6.9230  2.2886  8.2097  1.6191  21.727  5.3055 26.838  3.0165 -5.111275      6.103034  
1 1 1 8   11 23 o 9.5016  2.0994 1.1337  0.3166  0.9821  0.7429  1.2463  0.5519  8.8936  3.2291 10.110  2.6839 -1.216094      4.198808  
1 1 1 8   12 0  o 143.340 2.1712 205.746 4.4006  208.502 8.9240  203.065 8.6817  144.285 3.0925 142.395 3.0484 1.890472       4.342406  
1 1 1 8   12 1  o 142.119 2.0501 202.142 4.1184  195.552 8.0423  209.059 8.4410  139.748 2.8774 144.491 2.9210 -4.742798      4.100205  
1 1 1 8   12 2  o 197.930 2.0253 392.160 5.6652  397.949 11.625  386.658 11.051  199.350 2.9157 196.510 2.8117 2.839142       4.050561  
1 1 1 8   12 3  o 190.745 1.8196 364.591 4.8884  370.174 9.3432  358.466 10.252  192.291 2.4294 189.200 2.7094 3.091202       3.639117  
1 1 1 8   12 4  o 152.434 2.0422 232.198 4.3651  224.699 8.0407  241.104 9.5491  149.770 2.6844 155.099 3.0784 -5.328720      4.084397  
1 1 1 8   12 5  o 52.122  1.7896 27.204  1.3189  27.903  2.6792  26.526  2.5976  52.781  2.5381 51.463  2.5238 1.318481       3.579271  
1 1 1 8   12 6  o 34.322  1.3091 11.788  0.6317  11.719  1.1871  11.867  1.3503  34.217  1.7347 34.427  1.9611 -0.2102776     2.618192  
1 1 1 8   12 7  o 20.948  1.2590 4.3952  0.3689  4.4107  0.6805  4.3769  0.8055  20.990  1.6211 20.905  1.9267 0.8527184E-01  2.517915  
1 1 1 8   12 8  o 71.720  1.4918 51.015  1.4682  55.166  3.5016  48.018  2.5285  74.191  2.3598 69.249  1.8256 4.942169       2.983582  
1 1 1 8   12 9  o 13.711  1.3377 1.6949  0.2267  1.2779  0.3305  2.6066  0.7224  11.298  1.4625 16.123  2.2402 -4.825480      2.675350  
1 1 1 8   12 10 o 88.728  1.5684 79.607  1.6445  80.920  2.4651  76.976  4.9400  89.909  1.3709 87.546  2.8214 2.363159       3.136792  
1 1 1 8   12 11 o 112.515 1.5261 127.467 2.2739  124.302 5.6951  129.570 3.7854  111.289 2.5587 113.742 1.6640 -2.452583      3.052187  
1 1 1 8   12 12 o 45.861  1.2792 21.031  0.8183  21.494  1.8228  20.655  1.4848  46.309  1.9680 45.412  1.6348 0.8972321      2.558486  
1 1 1 8   12 13 o 86.519  1.8353 74.983  2.2074  76.819  4.9801  73.521  3.9647  87.433  2.8479 85.605  2.3157 1.827118       3.670585  
1 1 1 8   12 14 o 97.175  1.7508 94.498  2.3760  90.801  4.3038  99.055  5.3047  95.100  2.2628 99.250  2.6724 -4.150192      3.501658  
1 1 1 8   12 15 f 70.583  1.9378 49.735  1.8094  48.090  2.9614  52.319  4.6510  69.194  2.1399 71.971  3.2311 -2.777069      3.875514  
1 1 1 8   12 16 o 19.733  1.3429 3.8906  0.3720  3.5866  0.6819  4.2555  0.8185  18.895  1.8044 20.571  1.9894 -1.676334      2.685843  
1 1 1 8   12 17 o 47.787  1.5803 22.743  1.0140  21.288  1.6797  24.958  2.5586  45.973  1.8268 49.602  2.5792 -3.628639      3.160600  
1 1 1 8   12 18 o 50.149  1.7064 25.643  1.2079  25.576  2.5021  25.705  2.3351  50.051  2.4996 50.247  2.3236 -0.1961670     3.412794  
1 1 1 8   12 19 o 15.948  1.4934 2.5966  0.3364  2.7124  0.6684  2.4793  0.6773  16.315  2.0485 15.580  2.1737 0.7352018      2.986880  
1 1 1 8   12 20 o 12.052  2.1468 1.6085  0.3652  1.1518  0.9708  1.8839  0.5855  10.596  3.7064 13.507  2.1672 -2.911184      4.293560  
1 1 1 8   12 21 o 17.524  2.1358 3.2263  0.4604  4.1896  1.3433  2.7239  0.7004  18.943  3.6768 16.105  2.1745 2.837708       4.271685  
1 1 1 8   12 22 o 10.000  2.0533 1.1762  0.3073  1.1384  0.5988  1.2160  0.6311  9.8536  2.8669 10.147  2.9401 -0.2931843     4.106509  
1 1 1 8   12 23 o 16.416  5.5246 5.6074  2.1474  5.6074  2.1474  ?       ?       16.416  5.5246 ?       ?      ?              ?         
1 1 1 8   13 0  o 105.721 1.8994 111.899 2.8391  112.275 5.7572  111.533 5.6013  105.895 2.7183 105.547 2.6534 0.3473511      3.798705  
1 1 1 8   13 1  o 236.021 2.0495 557.669 6.8348  549.115 13.289  566.728 14.073  234.165 2.8376 237.877 2.9580 -3.711304      4.098945  
1 1 1 8   13 2  o 163.922 1.8970 269.039 4.3961  265.064 8.6280  273.167 8.9627  162.691 2.6517 165.153 2.7135 -2.462250      3.793975  
1 1 1 8   13 3  o 60.011  1.8444 35.761  1.4434  34.746  2.3238  37.424  3.8096  58.918  1.9721 61.104  3.1173 -2.185978      3.688724  
1 1 1 8   13 4  o 226.213 2.0740 513.049 6.6286  524.022 13.036  501.697 13.486  228.688 2.8501 223.737 3.0139 4.950684       4.148090  
1 1 1 8   13 5  o 73.402  2.0580 54.091  2.1318  57.406  4.2246  50.715  4.3032  75.683  2.7910 71.122  3.0252 4.560692       4.116018  
1 1 1 8   13 6  o 26.263  1.3607 6.8902  0.5043  7.4785  1.0622  6.3585  0.9601  27.327  1.9434 25.199  1.9050 2.128534       2.721390  
1 1 1 8   13 7  o 31.054  1.0319 9.5916  0.4485  8.9527  0.8131  10.377  1.0000  29.910  1.3593 32.198  1.5529 -2.288324      2.063717  
1 1 1 8   13 8  o 47.422  1.3570 22.146  0.8750  20.275  1.4708  24.895  2.1600  45.001  1.6342 49.844  2.1667 -4.842743      2.713899  
1 1 1 8   13 9  o 24.485  1.3291 6.0604  0.4537  6.7063  0.8638  5.3458  0.9556  25.876  1.6691 23.093  2.0689 2.783066       2.658292  
1 1 1 8   13 10 o 35.868  1.0766 12.887  0.5456  12.145  1.0831  13.639  1.0995  34.827  1.5549 36.909  1.4895 -2.082100      2.153202  
1 1 1 8   13 11 f 25.839  1.4010 6.6987  0.5103  5.9639  1.0039  7.4584  1.0378  24.394  2.0576 27.284  1.9019 -2.890089      2.801990  
1 1 1 8   13 12 f 69.832  1.5642 48.913  1.5447  49.188  3.0941  48.638  3.0849  70.029  2.2092 69.636  2.2150 0.3931503      3.128362  
1 1 1 8   13 13 o 49.963  1.2230 25.017  0.8604  24.931  1.8165  25.095  1.6346  49.876  1.8210 50.050  1.6329 -0.1742744     2.445931  
1 1 1 8   13 14 o 53.316  1.4656 28.176  1.0738  26.098  1.8476  31.060  2.5637  51.019  1.8107 55.613  2.3050 -4.593987      2.931146  
1 1 1 8   13 15 o 41.383  1.3629 16.644  0.7275  15.039  1.1360  19.504  2.0234  38.733  1.4664 44.032  2.2977 -5.298508      2.725762  
1 1 1 8   13 16 o 41.619  1.7818 17.481  1.0255  17.382  1.8257  17.608  2.3397  41.534  2.1979 41.704  2.8051 -0.1700058     3.563624  
1 1 1 8   13 17 o 27.417  1.2525 7.4928  0.4760  8.2730  1.1068  6.9042  0.8351  28.637  1.9325 26.198  1.5938 2.439425       2.504995  
1 1 1 8   13 18 o 56.465  2.6146 33.303  2.0610  32.401  3.7485  34.404  4.5783  55.843  3.3563 57.086  4.0100 -1.243500      5.229236  
1 1 1 8   13 19 o 8.5888  1.6700 0.7581  0.1986  0.9084  0.5170  0.6644  0.3225  9.2558  2.6545 7.9219  2.0272 1.333901       3.340098  
1 1 1 8   13 20 o 6.2748  1.7835 0.2230  0.2342  0.2459  0.5683  0.2070  0.3983  6.7329  2.7216 5.8168  2.3057 0.9161015      3.566976  
1 1 1 8   13 21 o 27.637  2.2506 8.5643  0.8618  7.6362  1.8423  9.3799  1.6192  25.865  3.5614 29.409  2.7528 -3.544098      4.501300  
1 1 1 8   13 22 o 6.1507  1.6781 0.2269  0.2241  -0.1328 0.4299  0.6186  0.4681  4.7740  2.1475 7.5273  2.5793 -2.753320      3.356222  
1 1 1 8   13 23 o 5.8737  2.5202 0.1750  0.5312  0.1750  0.5312  ?       ?       5.8737  2.5202 ?       ?      ?              ?         
1 1 1 8   14 0  o 120.148 2.0835 144.512 3.4905  145.879 7.7533  143.393 6.3488  120.642 3.2133 119.653 2.6530 0.9888229      4.167004  
1 1 1 8   14 1  o 141.134 1.8240 199.480 3.6401  201.509 7.3716  197.500 7.1909  141.841 2.5985 140.427 2.5604 1.414612       3.648010  
1 1 1 8   14 2  f 105.637 1.7171 112.144 2.5164  115.343 4.5672  108.218 5.6041  107.339 2.1275 103.936 2.6959 3.402977       3.434278  
1 1 1 8   14 3  o 88.285  1.7047 78.017  2.0823  77.754  3.7122  78.353  4.7423  88.131  2.1061 88.439  2.6811 -0.3084259     3.409404  
1 1 1 8   14 4  o 41.214  1.8838 17.040  0.9974  17.099  1.5960  16.941  2.6594  41.329  1.9308 41.100  3.2353 0.2296944      3.767669  
1 1 1 8   14 5  o 55.135  1.2625 30.581  0.9498  31.420  1.6618  29.462  2.2168  56.032  1.4829 54.238  2.0436 1.793427       2.524911  
1 1 1 8   14 6  o 68.517  1.1688 47.155  1.1249  49.664  2.1526  44.410  2.3561  70.438  1.5280 66.597  1.7689 3.840988       2.337518  
1 1 1 8   14 7  f 43.828  1.1402 19.253  0.7050  19.912  1.3742  18.558  1.4478  44.601  1.5405 43.055  1.6813 1.546921       2.280380  
1 1 1 8   14 8  o 69.887  1.5581 48.752  1.4986  50.575  3.5033  47.389  2.6187  71.001  2.4671 68.773  1.9039 2.227699       3.116273  
1 1 1 8   14 9  o 33.981  1.3368 11.981  0.5883  13.487  0.9940  9.7983  1.4412  36.706  1.3541 31.257  2.3053 5.448917       2.673600  
1 1 1 8   14 10 o 118.907 1.9630 141.791 3.2235  140.337 5.7100  143.676 7.4027  118.270 2.4139 119.543 3.0963 -1.272438      3.926066  
1 1 1 8   14 11 f 38.296  1.2846 14.751  0.6883  15.456  1.2926  13.947  1.4724  39.286  1.6451 37.306  1.9734 1.979504       2.569169  
1 1 1 8   14 12 o 54.330  1.5664 29.529  1.1835  28.896  2.1269  30.324  2.6683  53.691  1.9807 54.969  2.4271 -1.278648      3.132719  
1 1 1 8   14 13 o 133.457 2.3952 179.580 4.5037  179.966 9.4846  179.230 8.5759  133.538 3.5513 133.375 3.2150 0.1633911      4.790360  
1 1 1 8   14 14 o 51.101  1.2818 26.308  0.9183  28.202  1.7571  24.234  1.9237  53.048  1.6561 49.154  1.9568 3.893909       2.563555  
1 1 1 8   14 15 o 40.690  1.1405 16.693  0.6242  17.065  1.0643  16.164  1.5095  41.266  1.2896 40.114  1.8815 1.152657       2.280997  
1 1 1 8   14 16 o 50.172  1.7018 25.309  1.1715  24.463  2.0325  26.460  2.7656  49.260  2.0631 51.083  2.7070 -1.822739      3.403525  
1 1 1 8   14 17 o 16.924  1.4201 2.7611  0.3257  3.9796  0.8364  1.9841  0.5334  19.831  2.1088 14.018  1.9026 5.813105       2.840246  
1 1 1 8   14 18 o 44.334  2.4315 20.497  1.5171  20.057  2.8556  20.995  3.2366  43.927  3.2504 44.740  3.6171 -0.8130531     4.862952  
1 1 1 8   14 19 o 27.192  1.3271 7.5522  0.5006  7.5981  0.9021  7.4950  1.1244  27.348  1.6494 27.037  2.0795 0.3109283      2.654180  
1 1 1 8   14 20 o 8.6262  1.8838 0.7248  0.2253  1.1540  0.6800  0.5120  0.3370  10.242  3.0749 7.0103  2.1772 3.231862       3.767678  
1 1 1 8   14 21 o 16.065  1.6412 2.8520  0.3447  1.9340  0.7000  3.7427  0.6791  13.135  2.7530 18.996  1.7876 -5.861070      3.282434  
1 1 1 8   14 22 o 15.918  2.1687 2.9421  0.4703  1.5006  0.7837  5.1055  1.1760  10.872  3.3086 20.965  2.8047 -10.09339      4.337432  
1 1 1 8   14 23 o 11.359  3.8377 2.0724  1.0362  2.0724  1.0362  ?       ?       11.359  3.8377 ?       ?      ?              ?         
1 1 1 8   15 0  o 238.797 2.0342 571.411 6.8677  570.325 13.916  572.468 13.559  238.567 2.9166 239.028 2.8363 -0.4614105     4.068369  
1 1 1 8   15 1  o 142.592 1.7695 203.586 3.5668  206.686 7.2822  200.611 6.9910  143.653 2.5347 141.531 2.4698 2.121338       3.538962  
1 1 1 8   15 2  o 38.736  1.2195 15.100  0.6608  16.155  1.2517  13.920  1.3998  40.180  1.5576 37.292  1.8769 2.887901       2.438968  
1 1 1 8   15 3  o 79.634  1.3641 63.464  1.5353  62.533  2.9987  64.442  3.1461  79.037  1.8970 80.231  1.9607 -1.194557      2.728178  
1 1 1 8   15 4  o 16.605  1.1122 2.7598  0.2612  2.7442  0.5232  2.7753  0.5215  16.558  1.5798 16.652  1.5660 -0.9353065E-01 2.224433  
1 1 1 8   15 5  o 78.329  1.6080 60.743  1.6749  57.893  2.7477  65.191  4.2899  76.036  1.8069 80.623  2.6605 -4.586327      3.216012  
1 1 1 8   15 6  o 25.475  1.3006 6.7221  0.4421  7.9256  0.7944  5.2121  0.9967  28.141  1.4115 22.808  2.1849 5.333172       2.601230  
1 1 1 8   15 7  o 80.134  1.5703 64.272  1.7612  65.444  3.8629  63.290  3.2371  80.790  2.3907 79.478  2.0365 1.311951       3.140511  
1 1 1 8   15 8  o 79.216  2.6713 63.449  2.7273  64.055  4.3907  62.456  7.1988  79.865  2.7488 78.568  4.5813 1.297119       5.342679  
1 1 1 8   15 9  o 124.235 1.7094 154.980 2.9561  156.197 5.3771  153.493 6.5656  124.819 2.1540 123.652 2.6549 1.167068       3.418771  
1 1 1 8   15 10 o 74.155  1.7988 55.360  1.8598  57.118  3.4293  53.277  4.0634  75.471  2.2720 72.838  2.7894 2.632996       3.597547  
1 1 1 8   15 11 o 46.785  1.2485 21.938  0.8237  22.135  1.5840  21.724  1.7160  47.008  1.6849 46.562  1.8427 0.4462700      2.496899  
1 1 1 8   15 12 f 117.719 2.1266 139.095 3.5279  144.383 7.4920  134.390 6.6678  119.803 3.1268 115.634 2.8831 4.168915       4.253139  
1 1 1 8   15 13 o 71.124  1.8269 50.845  1.8375  50.490  3.6448  51.206  3.7056  70.875  2.5713 71.372  2.5960 -0.4974823     3.653815  
1 1 1 8   15 14 o 44.534  1.2610 19.862  0.7919  20.511  1.6718  19.278  1.5044  45.220  1.8486 43.848  1.7155 1.371574       2.521943  
1 1 1 8   15 15 o 87.751  2.9274 78.838  3.6306  74.949  7.1994  82.794  7.3240  85.534  4.2085 89.968  4.0703 -4.434090      5.854865  
1 1 1 8   15 16 o 28.292  1.2979 7.9213  0.5094  6.8338  0.8868  9.3891  1.1968  26.063  1.7012 30.520  1.9608 -4.456755      2.595894  
1 1 1 8   15 17 o 37.111  1.8913 14.167  0.9612  13.418  2.2029  14.747  1.7052  36.114  3.0499 38.107  2.2373 -1.993504      3.782563  
1 1 1 8   15 18 o 11.793  1.2389 1.4133  0.2051  1.4577  0.3884  1.3636  0.4348  12.002  1.6180 11.585  1.8767 0.4172058      2.477882  
1 1 1 8   15 19 o 19.197  1.2363 3.7015  0.3219  3.4239  0.5406  4.1101  0.7957  18.375  1.4710 20.018  1.9875 -1.642851      2.472694  
1 1 1 8   15 20 o 24.023  2.0341 6.3107  0.6599  5.4072  1.4904  7.0285  1.1841  22.142  3.3656 25.904  2.2855 -3.761683      4.068238  
1 1 1 8   15 21 o 19.306  2.0112 4.3886  0.4610  3.2988  1.1659  5.1012  0.7624  16.480  3.6350 22.133  1.7223 -5.652613      4.022416  
1 1 1 8   15 22 o 11.209  1.6552 1.4557  0.2580  1.1115  0.5303  1.7818  0.5024  9.6166  2.6661 12.802  1.9624 -3.185266      3.310427  
1 1 1 8   15 23 o 8.6208  3.3491 1.0630  0.8283  1.0630  0.8283  ?       ?       8.6208  3.3491 ?       ?      ?              ?         
1 1 1 8   16 0  o 125.861 2.0139 157.863 3.5219  150.765 6.2699  166.958 8.0354  122.678 2.5554 129.043 3.1135 -6.365044      4.027895  
1 1 1 8   16 1  o 181.027 1.9760 328.455 5.0579  326.457 10.201  330.419 10.031  180.476 2.8263 181.577 2.7623 -1.101044      3.951994  
1 1 1 8   16 2  o 110.086 1.5637 121.376 2.4338  117.284 4.8240  125.541 4.9119  108.213 2.2289 111.960 2.1936 -3.747070      3.127304  
1 1 1 8   16 3  o 125.631 2.1418 158.505 3.7691  156.578 8.1568  160.162 7.0069  124.886 3.2657 126.376 2.7722 -1.490265      4.283686  
1 1 1 8   16 4  o 62.751  1.6051 39.729  1.3767  37.639  3.1797  41.325  2.4279  61.265  2.5950 64.237  1.8898 -2.971825      3.210256  
1 1 1 8   16 5  o 13.946  1.1575 1.9834  0.2213  2.5914  0.4498  1.3946  0.4356  16.091  1.3977 11.801  1.8455 4.290126       2.315051  
1 1 1 8   16 6  o 135.543 1.9872 184.232 3.7900  182.483 7.1433  186.208 8.0737  134.884 2.6479 136.202 2.9638 -1.318542      3.974417  
1 1 1 8   16 7  o 220.401 1.8915 487.939 5.8155  490.303 10.637  485.087 12.829  221.074 2.4058 219.729 2.9194 1.344955       3.782948  
1 1 1 8   16 8  o 89.435  1.3921 80.713  1.5028  81.911  2.2860  78.415  4.3865  90.465  1.2635 88.404  2.4809 2.060715       2.784105  
1 1 1 8   16 9  o 8.9369  1.4376 0.7975  0.1713  0.6018  0.2823  1.0996  0.4357  7.5985  1.8683 10.275  2.1855 -2.676744      2.875216  
1 1 1 8   16 10 o 24.396  1.3498 5.8879  0.4511  5.4651  0.7714  6.4833  1.0864  23.360  1.6510 25.431  2.1360 -2.070929      2.699658  
1 1 1 8   16 11 o 95.495  1.7773 91.503  2.3957  92.801  4.9877  90.304  4.6100  96.134  2.5942 94.856  2.4300 1.278351       3.554517  
1 1 1 8   16 12 o 59.145  1.7214 35.117  1.4393  34.596  2.8216  35.658  2.9379  58.701  2.4034 59.589  2.4651 -0.8881607     3.442837  
1 1 1 8   16 13 o 53.567  1.5814 28.700  1.1783  27.794  2.1119  29.844  2.6652  52.635  2.0062 54.500  2.4452 -1.864475      3.162854  
1 1 1 8   16 14 o 138.606 2.3832 194.421 4.6287  193.012 8.5696  196.078 10.065  138.192 3.1006 139.019 3.6201 -0.8267212     4.766431  
1 1 1 8   16 15 o 7.0449  1.7043 0.3530  0.2343  0.7480  0.4099  -0.1742 0.5469  8.4840  2.3407 5.6058  2.4779 2.878189       3.408647  
1 1 1 8   16 16 o 23.862  1.1776 5.5910  0.3844  4.8277  0.6468  6.7092  0.9474  21.919  1.4755 25.805  1.8357 -3.886431      2.355226  
1 1 1 8   16 17 o 45.835  2.2571 21.671  1.4117  21.332  2.4407  22.137  3.3484  45.639  2.6739 46.032  3.6370 -0.3930550     4.514186  
1 1 1 8   16 18 o 35.530  1.8782 12.899  0.9255  14.212  2.1446  11.902  1.6280  37.001  2.8981 34.060  2.3899 2.940430       3.756424  
1 1 1 8   16 19 o 29.598  1.4551 8.9884  0.6069  8.4957  1.1412  9.5479  1.2961  28.764  1.9837 30.433  2.1295 -1.668684      2.910296  
1 1 1 8   16 20 o 13.548  2.0760 2.0463  0.3658  1.9215  0.9607  2.1231  0.5908  12.827  3.5991 14.268  2.0703 -1.440697      4.152062  
1 1 1 8   16 21 o 20.125  2.4512 4.8226  0.5811  4.8135  1.6519  4.8276  0.8963  18.999  4.4255 21.251  2.1089 -2.251749      4.902351  
1 1 1 8   16 22 o 16.774  2.6874 3.9268  0.6394  3.2274  1.3562  4.5506  1.2096  14.436  4.3444 19.112  3.1645 -4.675670      5.374769  
1 1 1 8   16 23 o 7.0791  2.8014 0.6265  0.5871  0.6265  0.5871  ?       ?       7.0791  2.8014 ?       ?      ?              ?         
1 1 1 8   17 0  o 183.027 1.9436 335.885 5.0307  333.167 10.059  338.604 10.064  182.284 2.7592 183.769 2.7381 -1.485016      3.887211  
1 1 1 8   17 1  o 28.452  1.5180 7.9897  0.5906  8.9152  1.4341  7.3416  1.0042  29.826  2.4040 27.078  1.8543 2.748276       3.036065  
1 1 1 8   17 2  o 79.842  1.5804 63.867  1.7833  64.248  3.6503  63.503  3.4868  80.072  2.2794 79.612  2.1898 0.4593353      3.160866  
1 1 1 8   17 3  o 59.173  1.1879 34.960  0.8520  35.358  2.5049  34.754  1.2912  59.408  2.1082 58.938  1.0954 0.4698906      2.375798  
1 1 1 8   17 4  o 98.226  1.5832 96.132  2.0489  99.225  5.2814  94.171  3.3475  99.469  2.6548 96.983  1.7258 2.486023       3.166438  
1 1 1 8   17 5  o 109.424 1.7966 120.179 2.7724  123.053 5.3612  117.102 5.7412  110.793 2.4195 108.054 2.6566 2.739304       3.593258  
1 1 1 8   17 6  f 81.468  1.6475 67.328  1.6600  69.196  2.5858  63.979  4.6367  83.130  1.5553 79.806  2.9050 3.323921       3.295098  
1 1 1 8   17 7  o 111.113 1.3458 121.845 1.9280  131.322 5.2405  116.330 3.0501  114.430 2.2898 107.797 1.4147 6.633102       2.691628  
1 1 1 8   17 8  o 20.166  1.2565 4.0810  0.3519  4.1397  0.6375  4.0086  0.7857  20.332  1.5676 20.000  1.9642 0.3324680      2.513054  
1 1 1 8   17 9  o 94.150  1.4373 89.238  1.7608  90.566  2.8677  87.126  4.5618  95.108  1.5076 93.191  2.4475 1.916878       2.874614  
1 1 1 8   17 10 o 64.171  1.8162 41.235  1.5915  40.650  2.7500  42.038  3.7779  63.669  2.1596 64.673  2.9208 -1.003887      3.632479  
1 1 1 8   17 11 o 82.108  2.1984 67.545  2.1358  67.034  3.1806  68.589  6.5014  81.781  1.9446 82.434  3.9434 -0.6529007     4.396786  
1 1 1 8   17 12 o 87.542  2.5170 76.280  2.9659  71.519  4.9329  83.460  7.4381  84.298  2.9259 90.786  4.0965 -6.487984      5.034072  
1 1 1 8   17 13 o 53.573  1.6656 28.513  1.2423  25.819  2.2004  32.005  2.8531  50.717  2.1693 56.430  2.5280 -5.712322      3.331187  
1 1 1 8   17 14 o 56.552  1.4969 31.957  1.1856  29.620  2.1537  34.820  2.6377  54.286  1.9836 58.817  2.2423 -4.530846      2.993751  
1 1 1 8   17 15 o 41.757  1.5438 17.626  0.9086  15.860  1.8063  19.414  1.8283  39.631  2.2788 43.882  2.0832 -4.250961      3.087540  
1 1 1 8   17 16 o 26.607  1.0830 7.1594  0.4041  6.0662  0.8048  8.2619  0.8117  24.545  1.6395 28.670  1.4156 -4.124882      2.166037  
1 1 1 8   17 17 o 25.438  1.3771 6.5647  0.4895  6.6369  0.9029  6.4791  1.0692  25.622  1.7619 25.255  2.1168 0.3670979      2.754143  
1 1 1 8   17 18 o 45.629  2.3258 21.954  1.4994  23.435  3.0576  20.529  2.9422  47.173  3.2408 44.085  3.3369 3.088036       4.651685  
1 1 1 8   17 19 o 10.194  1.4732 1.1069  0.2090  1.4686  0.4266  0.7595  0.4097  11.976  1.7811 8.4119  2.3471 3.563915       2.946431  
1 1 1 8   17 20 o 14.432  2.5079 2.1723  0.4416  3.7188  1.4290  1.4806  0.6392  17.401  4.1569 11.463  2.8067 5.938395       5.015737  
1 1 1 8   17 21 o 11.682  1.9203 1.6337  0.3193  1.1049  0.7493  2.0265  0.5565  9.6237  3.2634 13.740  2.0251 -4.116429      3.840694  
1 1 1 8   17 22 o 9.9995  2.0501 1.2801  0.3042  1.3106  0.6865  1.2558  0.5462  9.9473  3.1109 10.052  2.6709 -0.1044741     4.100160  
1 1 1 8   18 0  o 62.243  1.5385 38.557  1.3411  42.124  2.9870  35.650  2.4339  64.831  2.3037 59.656  2.0399 5.175079       3.077060  
1 1 1 8   18 1  o 97.005  1.2909 93.711  1.6246  92.069  2.6091  96.421  4.3054  95.915  1.3601 98.095  2.1945 -2.179909      2.581787  
1 1 1 8   18 2  o 152.789 2.2864 234.507 4.9372  237.068 9.7126  231.859 10.042  153.652 3.1606 151.926 3.3048 1.726624       4.572826  
1 1 1 8   18 3  o 119.579 1.8536 143.572 3.0925  141.407 6.7967  145.379 5.6744  118.719 2.8625 120.439 2.3557 -1.719505      3.707223  
1 1 1 8   18 4  o 127.463 1.9063 162.972 3.4361  165.459 6.9058  160.509 6.8388  128.432 2.6885 126.494 2.7032 1.937958       3.812539  
1 1 1 8   18 5  o 63.183  1.0950 39.849  0.9715  41.735  2.1154  38.248  1.7966  64.557  1.6384 61.810  1.4533 2.746357       2.190086  
1 1 1 8   18 6  o 45.634  1.2885 20.772  0.7891  20.382  1.3225  21.350  1.9564  45.119  1.4656 46.148  2.1197 -1.028534      2.577055  
1 1 1 8   18 7  o 44.839  1.1979 20.204  0.7393  20.648  1.3135  19.633  1.6911  45.414  1.4461 44.264  1.9102 1.149757       2.395862  
1 1 1 8   18 8  o 164.702 1.8719 272.334 4.3598  274.172 8.6787  270.478 8.7608  165.266 2.6257 164.138 2.6687 1.127762       3.743843  
1 1 1 8   18 9  o 116.841 1.6202 136.202 2.3427  134.525 3.6031  139.319 6.6973  115.909 1.5543 117.774 2.8433 -1.865608      3.240388  
1 1 1 8   18 10 o 61.495  2.2416 36.405  1.5809  33.697  2.2623  42.687  5.2483  57.981  1.9509 65.009  4.0365 -7.027824      4.483258  
1 1 1 8   18 11 o 35.415  1.3177 12.512  0.6336  12.210  1.0803  12.940  1.5326  34.914  1.5470 35.916  2.1336 -1.002045      2.635416  
1 1 1 8   18 12 o 104.542 2.6464 109.141 3.3599  106.168 5.0716  114.976 9.9550  102.787 2.4670 106.297 4.6826 -3.509636      5.292764  
1 1 1 8   18 13 o 9.8571  1.5250 1.0030  0.2051  0.8464  0.3714  1.1961  0.4578  9.0008  2.0998 10.713  2.2120 -1.712550      3.049907  
1 1 1 8   18 14 o 88.634  2.0576 79.810  2.5226  76.730  5.6573  82.288  4.5525  86.955  3.2530 90.313  2.5204 -3.357445      4.115143  
1 1 1 8   18 15 o 29.783  1.2991 8.8444  0.5367  8.1783  0.9442  9.7216  1.2434  28.516  1.6556 31.050  2.0023 -2.533384      2.598130  
1 1 1 8   18 16 o 23.915  1.2440 5.5355  0.3993  4.5296  0.6447  7.1718  1.0488  21.208  1.5200 26.623  1.9697 -5.414654      2.488052  
1 1 1 8   18 17 o 40.011  1.7576 16.437  0.9934  15.335  1.9567  17.574  2.0180  38.628  2.5327 41.393  2.4376 -2.765533      3.515173  
1 1 1 8   18 18 o 27.794  1.5330 7.8904  0.5955  7.2547  1.0723  8.6845  1.3394  26.599  2.0157 28.990  2.3102 -2.391003      3.065938  
1 1 1 8   18 19 o 32.636  1.7700 11.186  0.8136  10.414  1.5225  12.072  1.7473  31.487  2.4176 33.785  2.5859 -2.297562      3.539983  
1 1 1 8   18 20 o 17.392  2.4532 3.5320  0.5817  3.5246  1.1912  3.5391  1.1368  17.305  3.5638 17.478  3.3724 -0.1731796     4.906487  
1 1 1 8   18 21 o 21.089  3.2831 6.5104  0.9407  6.2258  2.2467  6.7154  1.6184  18.976  5.5633 23.201  3.4877 -4.225103      6.566156  
1 1 1 8   18 22 f 9.5304  3.6763 1.3787  0.9945  1.3787  0.9945  ?       ?       9.5304  3.6763 ?       ?      ?              ?         
1 1 1 8   19 0  o 88.704  1.5823 78.769  1.9733  80.022  4.2303  77.674  3.6987  89.354  2.3671 88.054  2.1002 1.299812       3.164524  
1 1 1 8   19 1  o 17.032  1.1645 2.9020  0.2802  2.9840  0.5788  2.8251  0.5433  17.265  1.6762 16.799  1.6170 0.4653492      2.329010  
1 1 1 8   19 2  o 116.072 2.0509 135.470 3.3374  138.960 6.2609  131.486 7.1472  117.709 2.6595 114.436 3.1228 3.272491       4.101797  
1 1 1 8   19 3  o 74.002  1.1730 54.799  1.2216  55.455  2.6004  54.218  2.3040  74.414  1.7472 73.590  1.5654 0.8242111      2.345932  
1 1 1 8   19 4  o 77.096  1.4667 59.821  1.5709  61.928  2.8694  57.272  3.4712  78.623  1.8248 75.569  2.2967 3.053764       2.933392  
1 1 1 8   19 5  o 49.544  1.4806 24.510  0.9900  24.066  1.6743  25.152  2.4225  49.017  1.7079 50.070  2.4191 -1.052895      2.961205  
1 1 1 8   19 6  o 129.173 1.7410 167.068 3.1689  174.322 6.7439  160.637 5.9779  131.796 2.5585 126.550 2.3619 5.245949       3.481976  
1 1 1 8   19 7  o 97.923  1.4885 93.610  1.7526  104.014 5.3663  88.564  2.6025  101.789 2.6360 94.058  1.3835 7.730934       2.976995  
1 1 1 8   19 8  o 81.748  2.0219 66.626  2.1335  65.135  3.4036  69.131  5.7175  80.611  2.1111 82.885  3.4491 -2.273491      4.043880  
1 1 1 8   19 9  o 114.789 2.2456 130.593 3.3182  124.740 5.2438  140.680 9.0365  111.498 2.3515 118.080 3.8264 -6.582191      4.491235  
1 1 1 8   19 10 o 109.637 2.1150 120.884 2.8161  120.954 4.2851  120.751 8.2144  109.853 1.9504 109.421 3.7536 0.4315033      4.230042  
1 1 1 8   19 11 o 118.246 2.3037 141.700 3.6436  145.045 6.1677  136.872 8.9034  120.138 2.5669 116.355 3.8260 3.783020       4.607310  
1 1 1 8   19 12 o 55.676  1.5905 31.184  1.2434  32.084  2.3516  30.173  2.6387  56.547  2.0793 54.806  2.4073 1.741379       3.180992  
1 1 1 8   19 13 o 37.392  1.1595 13.992  0.6108  13.315  1.1488  14.760  1.3044  36.433  1.5766 38.351  1.7006 -1.917187      2.318994  
1 1 1 8   19 14 o 32.262  1.5166 10.561  0.6674  10.989  1.1734  9.9969  1.5478  33.063  1.7745 31.461  2.4598 1.602129       3.033110  
1 1 1 8   19 15 o 26.506  1.1990 7.0235  0.4425  6.6063  0.7900  7.5549  1.0061  25.633  1.5410 27.380  1.8373 -1.747135      2.397984  
1 1 1 8   19 16 o 31.385  1.6338 10.065  0.6646  10.186  1.0788  9.8699  1.7313  31.760  1.6983 31.009  2.7917 0.7517891      3.267674  
1 1 1 8   19 17 o 38.149  1.5861 14.884  0.8554  14.686  1.6788  15.091  1.7440  37.900  2.2148 38.397  2.2710 -0.4972076     3.172183  
1 1 1 8   19 18 o 8.0433  1.6195 0.6778  0.1946  0.5048  0.3631  0.8777  0.4193  7.0503  2.2698 9.0364  2.3107 -1.986149      3.239083  
1 1 1 8   19 19 o 12.472  2.1222 1.7681  0.3730  1.4018  0.8035  2.0855  0.6962  11.133  3.3427 13.811  2.6154 -2.678362      4.244314  
1 1 1 8   19 20 o 8.2073  1.9960 0.6819  0.2478  0.6973  0.8262  0.6753  0.3540  8.5922  3.3433 7.8224  2.1814 0.7698183      3.992011  
1 1 1 8   19 21 o 9.9146  2.2045 1.2422  0.3449  1.1891  0.7059  1.2930  0.6745  9.6984  3.1674 10.131  3.0670 -0.4322710     4.408921  
1 1 1 8   19 22 o 7.8014  3.1660 0.7598  0.7733  0.7598  0.7733  ?       ?       7.8014  3.1660 ?       ?      ?              ?         
1 1 1 8   20 0  o 73.267  1.3825 53.493  1.3308  55.070  3.4460  52.501  2.1681  74.115  2.3248 72.419  1.4969 1.695908       2.765008  
1 1 1 8   20 1  o 58.115  1.3603 33.811  1.1137  34.329  2.3564  33.347  2.1120  58.532  2.0129 57.698  1.8302 0.8339043      2.720544  
1 1 1 8   20 2  o 88.379  1.6567 78.289  2.0659  77.119  3.9571  79.567  4.3225  87.698  2.2561 89.060  2.4267 -1.362213      3.313447  
1 1 1 8   20 3  o 23.435  1.2673 5.4514  0.4103  5.1113  0.7164  5.9072  0.9602  22.592  1.5854 24.278  1.9774 -1.685802      2.534512  
1 1 1 8   20 4  o 87.050  1.0417 75.551  1.2715  80.046  2.7967  71.803  2.3316  89.408  1.5640 84.693  1.3765 4.715370       2.083479  
1 1 1 8   20 5  o 45.063  1.2054 20.498  0.7467  21.577  1.3388  19.137  1.6886  46.424  1.4419 43.701  1.9320 2.722939       2.410717  
1 1 1 8   20 6  o 115.187 1.3948 130.246 1.9310  141.458 5.8757  124.757 2.8764  118.732 2.4744 111.643 1.2882 7.089119       2.789605  
1 1 1 8   20 7  o 116.926 1.0344 136.843 1.7097  138.438 3.4943  135.315 3.3476  117.591 1.4858 116.261 1.4397 1.329918       2.068893  
1 1 1 8   20 8  o 103.055 1.3429 106.745 1.8748  108.323 3.2247  104.552 4.4787  104.005 1.5503 102.106 2.1931 1.898628       2.685738  
1 1 1 8   20 9  o 47.535  1.7980 22.636  0.9221  22.568  1.3013  22.802  3.1646  47.479  1.3704 47.592  3.3247 -0.1136246     3.596086  
1 1 1 8   20 10 o 60.576  2.2836 36.385  1.5703  35.437  2.2645  38.531  5.1224  59.453  1.9044 61.699  4.1511 -2.245907      4.567104  
1 1 1 8   20 11 o 68.151  1.8046 46.580  1.7349  43.962  3.2927  49.496  3.6672  66.140  2.4892 70.161  2.6134 -4.021584      3.609135  
1 1 1 8   20 12 o 98.069  3.1821 98.236  4.1494  98.780  6.9314  97.424  10.339  98.787  3.5082 97.352  5.3099 1.435341       6.364155  
1 1 1 8   20 13 o 56.990  1.7236 32.408  1.3268  30.849  2.2275  34.704  3.2813  55.388  2.0108 58.593  2.8001 -3.205940      3.447299  
1 1 1 8   20 14 o 46.497  1.6503 21.760  1.0701  20.848  1.9283  22.897  2.4044  45.451  2.1213 47.542  2.5287 -2.090794      3.300683  
1 1 1 8   20 15 o 57.165  1.9435 33.256  1.5624  31.589  2.9064  35.193  3.3789  55.679  2.6099 58.651  2.8805 -2.972221      3.887045  
1 1 1 8   20 16 o 7.6347  1.2967 0.6103  0.1377  0.5553  0.2554  0.6746  0.2990  7.2664  1.7709 8.0029  1.8947 -0.7365532     2.593469  
1 1 1 8   20 17 o 44.970  2.3019 21.366  1.4578  22.061  2.8103  20.617  3.0292  45.865  3.0636 44.075  3.4363 1.789951       4.603705  
1 1 1 8   20 18 o 20.889  1.2147 4.4546  0.3584  4.7208  0.7430  4.2065  0.6925  21.488  1.7289 20.290  1.7066 1.198515       2.429371  
1 1 1 8   20 19 o 15.645  2.1833 2.7599  0.4469  2.6556  1.1073  2.8304  0.7494  14.932  3.7176 16.359  2.2904 -1.426695      4.366565  
1 1 1 8   20 20 o 23.004  2.6677 6.4101  0.8072  7.6666  2.0251  5.5773  1.3423  24.036  4.3745 21.972  3.0545 2.063395       5.335378  
1 1 1 8   20 21 o 6.8865  1.9569 0.4118  0.2279  0.6821  0.8517  0.3130  0.3111  8.1040  3.3112 5.6689  2.0865 2.435109       3.913714  
1 1 1 8   21 0  o 128.479 1.7738 164.997 3.2097  179.205 6.8991  152.637 6.0019  133.618 2.5817 123.341 2.4331 10.27632       3.547507  
1 1 1 8   21 1  o 63.467  1.2371 40.397  1.1068  39.247  2.2970  41.467  2.1360  62.588  1.8350 64.345  1.6598 -1.757210      2.474283  
1 1 1 8   21 2  o 39.617  1.1248 15.929  0.5682  16.554  0.9136  14.901  1.5032  40.673  1.1231 38.562  1.9491 2.110752       2.249516  
1 1 1 8   21 3  o 43.210  0.9069 18.905  0.5427  20.921  1.0133  16.579  1.1686  45.724  1.1081 40.695  1.4359 5.029583       1.813710  
1 1 1 8   21 4  o 81.452  1.9332 66.674  2.2215  68.069  4.3042  65.186  4.5908  82.348  2.6134 80.557  2.8495 1.791191       3.866449  
1 1 1 8   21 5  o 136.134 2.4479 189.426 4.4115  201.132 7.4653  172.516 10.784  141.545 2.6371 130.722 4.1248 10.82278       4.895761  
1 1 1 8   21 6  o 67.196  1.5894 45.277  1.5103  46.025  3.0233  44.530  3.0178  67.752  2.2311 66.640  2.2643 1.112259       3.178813  
1 1 1 8   21 7  o 158.986 2.2924 254.115 4.8169  253.469 7.9499  255.108 12.223  158.922 2.5012 159.049 3.8424 -0.1267395     4.584785  
1 1 1 8   21 8  o 19.684  1.5307 3.9332  0.3704  4.0454  0.5743  3.7293  1.0434  20.100  1.4285 19.268  2.7076 0.8324585      3.061341  
1 1 1 8   21 9  o 48.025  2.0309 22.647  1.0276  21.950  1.4212  24.464  3.7099  46.816  1.5179 49.234  3.7676 -2.418381      4.061842  
1 1 1 8   21 10 o 44.222  1.2761 19.624  0.7946  19.977  1.5182  19.236  1.6672  44.645  1.7002 43.798  1.9033 0.8472633      2.552143  
1 1 1 8   21 11 o 44.039  1.5737 19.238  0.9457  18.003  1.6087  20.998  2.2948  42.369  1.8985 45.708  2.5103 -3.338863      3.147347  
1 1 1 8   21 12 o 42.049  1.4771 17.743  0.8517  17.536  1.4852  18.021  1.9969  41.794  1.7767 42.304  2.3601 -0.5098991     2.954163  
1 1 1 8   21 13 o 66.247  2.2502 43.844  2.0278  40.021  3.4114  49.446  4.9995  62.892  2.7121 69.602  3.5915 -6.709770      4.500497  
1 1 1 8   21 14 o 21.433  1.2544 4.5994  0.3750  4.3563  0.6741  4.9040  0.8451  20.811  1.6197 22.055  1.9159 -1.243961      2.508801  
1 1 1 8   21 15 o 49.371  2.1442 25.110  1.4365  25.097  2.4709  25.128  3.4314  49.593  2.4912 49.150  3.4907 0.4423637      4.288444  
1 1 1 8   21 16 o 8.1150  1.3147 0.6717  0.1393  0.5854  0.2237  0.8139  0.3689  7.4729  1.5491 8.7572  2.1246 -1.284345      2.629415  
1 1 1 8   21 17 o 25.933  1.5446 6.9303  0.5652  6.9008  1.0876  6.9623  1.1768  25.905  2.0993 25.961  2.2664 -0.5611801E-01 3.089241  
1 1 1 8   21 18 o 13.290  1.7629 1.8944  0.3232  1.9720  0.6227  1.8107  0.6718  13.739  2.2662 12.841  2.7010 0.8979139      3.525826  
1 1 1 8   21 19 o 9.5929  1.7537 1.0325  0.2438  0.7745  0.5398  1.2451  0.4446  8.4790  2.7699 10.707  2.1517 -2.227865      3.507431  
1 1 1 8   21 20 o 13.746  2.1459 2.3375  0.4155  1.6636  0.9015  2.9138  0.7709  11.310  3.5702 16.182  2.3819 -4.871676      4.291807  
1 1 1 8   21 21 o 6.9692  1.7271 0.5459  0.1976  0.7105  0.5287  0.4476  0.3155  7.6384  2.7289 6.3001  2.1177 1.338259       3.454185  
1 1 1 8   22 0  o 113.037 1.5163 127.601 1.8919  126.862 2.6998  129.332 6.3225  112.589 1.1990 113.485 2.7856 -0.8957825     3.032695  
1 1 1 8   22 1  o 106.975 0.4590 114.381 0.6930  116.614 1.4482  112.332 1.3289  107.975 0.6706 105.975 0.6270 1.999290       0.9180676 
1 1 1 8   22 2  o 57.655  1.2501 33.276  1.0185  34.313  2.1001  32.301  1.9775  58.525  1.7942 56.786  1.7412 1.738934       2.500190  
1 1 1 8   22 3  o 118.217 1.7775 140.439 2.9404  142.566 5.4557  137.952 6.3779  119.225 2.2880 117.208 2.7207 2.016640       3.554909  
1 1 1 8   22 4  o 68.108  1.8136 46.964  1.4166  47.676  2.0815  45.447  4.4344  69.004  1.5083 67.212  3.2988 1.791893       3.627261  
1 1 1 8   22 5  o 16.714  1.3056 2.9659  0.2663  3.4037  0.4298  2.2524  0.7004  18.442  1.1652 14.986  2.3368 3.456305       2.611215  
1 1 1 8   22 6  o 30.522  1.7376 9.5827  0.6776  10.315  1.1070  8.4276  1.7471  32.089  1.7248 28.955  3.0170 3.134268       3.475212  
1 1 1 8   22 7  o 59.702  1.8844 36.120  1.5176  37.698  2.6200  33.948  3.6070  61.312  2.1366 58.092  3.1046 3.219704       3.768752  
1 1 1 8   22 8  o 52.460  1.9717 28.285  1.2102  29.508  1.8190  25.852  3.6158  54.274  1.6757 50.645  3.5697 3.628754       3.943470  
1 1 1 8   22 9  o 89.682  2.4829 80.451  2.9496  77.754  4.8364  84.668  7.5609  87.931  2.7501 91.434  4.1346 -3.503372      4.965711  
1 1 1 8   22 10 o 38.747  1.2854 14.787  0.6481  13.951  1.0326  16.196  1.7408  37.324  1.3833 40.171  2.1668 -2.847061      2.570705  
1 1 1 8   22 11 o 47.702  1.3611 22.821  0.9086  22.554  1.6710  23.139  1.9916  47.412  1.7623 47.992  2.0749 -0.5803986     2.722256  
1 1 1 8   22 12 o 27.133  1.2744 7.3812  0.4827  7.2425  0.8782  7.5504  1.0718  26.862  1.6346 27.405  1.9555 -0.5429859     2.548765  
1 1 1 8   22 13 o 86.483  2.5405 76.726  2.7893  76.651  4.4173  76.855  7.5684  86.980  2.5392 85.985  4.4010 0.9950790      5.080978  
1 1 1 8   22 14 o 56.499  2.0894 32.599  1.6605  31.456  3.1039  33.914  3.5708  55.504  2.7961 57.493  3.1054 -1.989697      4.178751  
1 1 1 8   22 15 o 26.219  1.0851 6.9283  0.4022  6.7709  0.7861  7.0931  0.8234  25.916  1.5167 26.521  1.5523 -0.6044865     2.170295  
1 1 1 8   22 16 o 31.231  1.9041 10.170  0.8187  10.862  1.4861  9.3209  1.8231  32.568  2.2815 29.894  3.0492 2.673813       3.808253  
1 1 1 8   22 17 o 37.624  2.8949 15.765  1.5251  16.233  3.3333  15.370  2.8113  37.829  4.4058 37.420  3.7564 0.4094086      5.789779  
1 1 1 8   22 18 o 12.954  1.7105 1.7109  0.2821  2.4519  0.7793  1.2904  0.4422  14.942  2.7073 10.965  2.0913 3.976804       3.420950  
1 1 1 8   22 19 o 9.9447  1.9420 1.1379  0.2817  1.0638  0.6283  1.1981  0.5106  9.6008  2.9708 10.289  2.5019 -0.6877594     3.883966  
1 1 1 8   22 20 o 9.9415  2.1355 1.1905  0.3009  1.3009  0.9240  1.1372  0.4463  9.9637  3.6029 9.9193  2.2935 0.4434681E-01  4.270935  
1 1 1 8   22 21 o 5.2639  1.4504 0.2218  0.1628  0.0449  0.3680  0.3621  0.2921  4.7592  2.0706 5.7686  2.0316 -1.009392      2.900808  
1 1 1 8   23 0  o 104.563 2.9660 110.422 4.3854  107.754 8.7303  113.115 8.8115  103.286 4.2263 105.840 4.1627 -2.553825      5.932041  
1 1 1 8   23 1  o 77.228  3.0382 59.961  3.2934  64.563  7.2286  56.110  6.0497  79.893  4.5239 74.563  4.0567 5.330193       6.076408  
1 1 1 8   23 2  o 65.533  1.9144 41.537  1.1035  40.222  1.4197  46.128  4.9552  63.399  1.1196 67.667  3.6614 -4.268185      3.828806  
1 1 1 8   23 3  o 39.555  1.4994 15.458  0.7886  14.599  1.2904  16.808  2.0278  38.180  1.6899 40.930  2.4772 -2.750191      2.998707  
1 1 1 8   23 4  o 103.411 1.5335 108.442 1.7749  110.424 2.5726  104.035 5.7242  105.040 1.2246 101.782 2.8120 3.258247       3.067026  
1 1 1 8   23 5  o 102.400 1.4278 105.134 2.0669  106.781 4.0917  103.453 4.1766  103.215 1.9821 101.585 2.0557 1.630180       2.855676  
1 1 1 8   23 6  f 102.008 1.4220 104.379 2.0478  106.357 3.9902  102.294 4.2068  103.011 1.9368 101.005 2.0825 2.005302       2.843932  
1 1 1 8   23 7  o 12.508  1.7283 1.5525  0.2405  1.4747  0.3425  1.7358  0.8075  12.136  1.4112 12.879  3.1554 -0.7430887     3.456594  
1 1 1 8   23 8  f 49.504  1.5637 24.015  0.9292  22.858  1.3807  26.397  2.8419  47.773  1.4451 51.234  2.7734 -3.460773      3.127314  
1 1 1 8   23 9  o 52.323  1.5994 26.793  1.0930  24.560  1.7359  30.589  2.9510  49.497  1.7535 55.150  2.6754 -5.652988      3.198892  
1 1 1 8   23 10 o 86.599  2.3015 75.813  2.5758  76.081  4.1516  75.374  6.7864  86.996  2.3861 86.203  3.9363 0.7927551      4.603012  
1 1 1 8   23 11 o 59.526  1.8827 35.513  1.4431  34.753  2.2984  36.797  3.8782  58.803  1.9543 60.249  3.2184 -1.446297      3.765315  
1 1 1 8   23 12 o 46.220  1.6752 21.537  1.0804  21.216  1.9658  21.930  2.3988  45.879  2.1423 46.562  2.5759 -0.6837311     3.350360  
1 1 1 8   23 13 f 26.496  1.1681 7.0255  0.4326  6.6485  0.7827  7.4913  0.9670  25.718  1.5217 27.274  1.7728 -1.556114      2.336284  
1 1 1 8   23 14 o 30.890  1.3710 9.6921  0.5805  9.8956  1.0232  9.4254  1.3416  31.321  1.6335 30.459  2.2022 0.8611336      2.741904  
1 1 1 8   23 15 o 16.098  1.1554 2.6377  0.2598  2.8176  0.4899  2.4345  0.5533  16.704  1.4663 15.491  1.7860 1.213298       2.310768  
1 1 1 8   23 16 o 14.548  1.2994 2.1980  0.2532  2.3841  0.4404  1.9462  0.5960  15.344  1.4350 13.753  2.1667 1.590421       2.598812  
1 1 1 8   23 17 o 25.623  1.8897 6.9474  0.6846  6.9169  1.3815  6.9775  1.3573  25.551  2.7034 25.695  2.6411 -0.1445122     3.779427  
1 1 1 8   23 18 o 10.197  1.4079 1.0948  0.1985  1.3725  0.4355  0.8624  0.3646  11.488  1.8957 8.9062  2.0822 2.581345       2.815854  
1 1 1 8   23 19 o 7.8917  1.8608 0.6800  0.2449  0.5494  0.5830  0.7745  0.4224  7.5113  2.8375 8.2721  2.4080 -0.7608018     3.721574  
1 1 1 8   23 20 o 7.6565  1.8130 0.6696  0.2300  0.5268  0.6188  0.7541  0.3661  7.2658  2.8758 8.0472  2.2086 -0.7813778     3.626011  
1 1 1 8   24 0  o 92.322  2.5503 85.945  3.3169  88.527  6.3864  83.155  6.9013  93.801  3.4042 90.842  3.7985 2.958725       5.100696  
1 1 1 8   24 1  o 31.052  2.1195 9.6931  0.9299  10.235  1.8682  9.1560  1.8515  31.920  2.9263 30.184  3.0670 1.736301       4.239085  
1 1 1 8   24 2  o 95.268  3.8283 91.825  5.0641  88.890  9.0382  95.567  11.517  93.696  4.8232 96.840  5.9465 -3.143982      7.656636  
1 1 1 8   24 3  o 30.078  1.7453 9.0627  1.0499  9.0627  1.0499  ?       ?       30.078  1.7453 ?       ?      ?              ?         
1 1 1 8   24 4  o 8.3207  1.8313 0.4051  0.1243  0.2185  0.1458  1.4823  0.8418  4.6697  1.4286 11.972  3.3725 -7.301900      3.662597  
1 1 1 8   24 5  o 94.535  3.0610 92.463  2.7194  94.578  3.6445  86.245  10.714  97.147  1.8758 91.923  5.8276 5.224258       6.122045  
1 1 1 8   24 6  o 91.565  1.8613 84.352  2.3583  82.959  5.3296  85.457  4.2300  90.838  2.9336 92.292  2.2916 -1.453979      3.722574  
1 1 1 8   24 7  o 44.014  1.5094 19.109  0.7255  18.639  1.0236  20.252  2.4915  43.151  1.1860 44.876  2.7760 -1.724651      3.018734  
1 1 1 8   24 8  o 49.181  1.6874 24.334  1.0756  24.446  1.7386  24.151  2.8205  49.382  1.7604 48.981  2.8792 0.4012947      3.374699  
1 1 1 8   24 9  o 36.031  2.0005 12.561  0.6852  12.061  0.9045  14.124  2.8263  34.704  1.3032 37.357  3.7827 -2.653580      4.000944  
1 1 1 8   24 10 o 34.092  1.3526 11.684  0.6310  11.739  1.1015  11.611  1.4773  34.208  1.6100 33.977  2.1739 0.2302399      2.705139  
1 1 1 8   24 11 o 21.925  1.2256 4.8732  0.3740  5.3705  0.7068  4.3143  0.7942  23.135  1.5276 20.715  1.9170 2.419575       2.451200  
1 1 1 8   24 12 o 65.055  2.5595 43.477  2.2538  43.469  3.8604  43.488  5.4155  65.338  2.9542 64.772  4.1804 0.5652161      5.118918  
1 1 1 8   24 13 o 41.497  1.7854 17.506  1.0186  17.364  1.7894  17.695  2.3647  41.399  2.1611 41.595  2.8425 -0.1966362     3.570743  
1 1 1 8   24 14 o 37.640  1.9262 14.579  1.0106  14.992  1.8625  14.090  2.2096  38.322  2.4301 36.958  2.9893 1.364502       3.852468  
1 1 1 8   24 15 o 12.092  1.1334 1.4283  0.1787  1.2669  0.2813  1.7092  0.4898  11.215  1.2542 12.969  1.8882 -1.753446      2.266782  
1 1 1 8   24 16 o 26.416  1.5328 7.2543  0.5555  7.6307  0.9944  6.7778  1.2588  27.319  1.8199 25.513  2.4669 1.805552       3.065594  
1 1 1 8   24 17 o 25.404  1.9727 6.9063  0.7064  7.2654  1.4998  6.5865  1.3355  25.966  2.8881 24.843  2.6879 1.122805       3.945334  
1 1 1 8   24 18 o 18.935  3.0489 0.0000  0.0000  ?       ?       4.0286  1.1546  ?       ?      18.935  3.0489 ?              ?         
1 1 1 8   24 19 o 17.449  2.7213 3.9467  0.6094  4.4418  1.6697  3.6621  0.9596  17.054  4.7320 17.844  2.6888 -0.7900028     5.442543  
1 1 1 8   24 20 o 9.9054  2.3293 1.3596  0.3653  1.5966  0.9669  1.2157  0.5870  10.180  3.6851 9.6312  2.8502 0.5482798      4.658675  
1 1 1 8   25 0  o 78.194  2.8473 60.373  2.5471  58.094  3.6785  65.503  8.2809  76.087  2.4173 80.300  5.1562 -4.213173      5.694679  
1 1 1 8   25 1  o 38.276  2.2727 14.737  1.2298  15.215  2.5095  14.277  2.4116  38.883  3.2269 37.668  3.2011 1.215313       4.545387  
1 1 1 8   25 2  o 92.886  3.2019 88.295  4.0449  93.633  7.1312  81.300  9.3463  96.357  3.7004 89.415  5.2263 6.941788       6.403727  
1 1 1 8   25 3  o 95.221  6.9161 93.957  4.6967  92.813  5.7578  99.021  25.486  96.075  2.9965 94.367  13.504 1.708595       13.83223  
1 1 1 8   25 4  o 148.584 2.5334 221.535 4.7100  219.165 7.3209  225.810 13.207  147.771 2.4771 149.398 4.4200 -1.626785      5.066780  
1 1 1 8   25 5  o 128.083 3.0436 168.214 4.8907  174.080 7.7418  158.154 13.280  131.565 2.9422 124.600 5.3289 6.964630       6.087196  
1 1 1 8   25 6  o 17.910  1.1444 3.1371  0.2229  3.0296  0.3128  3.4036  0.7754  17.400  0.8987 18.419  2.1049 -1.018126      2.288729  
1 1 1 8   25 7  o 68.851  1.9823 47.858  1.6037  48.154  2.3876  47.252  4.8845  69.311  1.7224 68.392  3.5710 0.9189758      3.964628  
1 1 1 8   25 8  o 61.347  1.8269 37.447  1.3871  36.519  2.1259  39.188  3.9913  60.355  1.7612 62.340  3.2012 -1.985039      3.653707  
1 1 1 8   25 9  o 41.827  1.3754 17.591  0.7464  17.652  1.2074  17.492  1.9549  41.964  1.4386 41.690  2.3446 0.2738075      2.750787  
1 1 1 8   25 10 o 50.553  1.5119 25.698  1.0071  25.619  1.6555  25.821  2.5712  50.520  1.6384 50.586  2.5414 -0.6591797E-01 3.023757  
1 1 1 8   25 11 o 84.566  3.1384 75.298  3.0956  77.324  4.6389  71.234  9.3050  87.323  2.6562 81.809  5.6871 5.514687       6.276782  
1 1 1 8   25 12 o 54.849  2.2941 30.588  1.6538  29.644  2.6913  32.092  4.2898  54.042  2.4900 55.656  3.8538 -1.614174      4.588267  
1 1 1 8   25 13 o 42.520  1.9417 18.726  1.1120  19.684  1.9250  17.415  2.6333  44.014  2.1868 41.026  3.2093 2.988018       3.883492  
1 1 1 8   25 14 o 9.7484  1.3766 0.9851  0.1748  0.9827  0.2874  0.9886  0.4460  9.8645  1.4570 9.6323  2.3361 0.2322636      2.753183  
1 1 1 8   25 15 o 30.131  1.7106 9.4354  0.6995  9.6018  1.2117  9.2080  1.6547  30.620  1.9787 29.642  2.7911 0.9779167      3.421298  
1 1 1 8   25 16 o 26.164  1.8667 7.2490  0.6484  7.3629  1.0889  7.0814  1.6031  26.696  2.0394 25.631  3.1273 1.064669       3.733468  
1 1 1 8   25 17 o 12.908  1.5696 1.8089  0.2739  2.2486  0.5453  1.3651  0.5504  14.718  1.8524 11.098  2.5344 3.620373       3.139228  
1 1 1 8   25 18 o 19.588  3.0989 5.0528  0.8114  5.6198  1.9700  4.6558  1.3797  19.768  4.9814 19.407  3.6877 0.3613052      6.197880  
1 1 1 8   25 19 o 10.932  2.1914 1.5047  0.3374  1.5825  0.9337  1.4607  0.5283  10.718  3.6429 11.147  2.4368 -0.4292717     4.382806  
1 1 1 8   25 20 o 7.7653  1.9416 0.6092  0.1947  1.5728  0.8064  0.3026  0.2566  10.188  3.3854 5.3422  1.9019 4.846309       3.883104  
1 1 1 8   26 0  o 7.8261  1.7932 0.5230  0.2415  0.9791  0.5343  0.1469  0.4405  9.7222  2.6681 5.9300  2.3965 3.792123       3.586416  
1 1 1 8   26 1  o 52.487  2.2725 27.732  1.6696  27.578  3.6325  27.863  3.0897  52.326  3.4710 52.649  2.9342 -0.3239021     4.545035  
1 1 1 8   26 2  o 58.888  2.2199 34.970  1.8396  33.159  3.8219  36.651  3.5467  57.392  3.3297 60.383  2.9368 -2.991203      4.439786  
1 1 1 8   26 3  o 92.092  3.8608 87.033  4.6461  89.176  7.6445  83.714  11.845  93.933  4.0691 90.251  6.5623 3.681564       7.721523  
1 1 1 8   26 4  o 37.840  1.7378 14.380  0.9152  14.378  1.6596  14.383  2.0405  37.853  2.1921 37.827  2.6971 0.2631378E-01  3.475641  
1 1 1 8   26 5  o 83.980  3.0725 68.698  2.1583  66.537  2.7358  76.774  10.224  81.483  1.6788 86.478  5.9113 -4.994904      6.145030  
1 1 1 8   26 6  o 57.580  2.4917 32.856  1.5063  32.049  2.0848  34.958  5.4284  56.535  1.8438 58.625  4.6298 -2.089893      4.983385  
1 1 1 8   26 7  f 44.385  1.9086 19.763  1.0372  19.637  1.5849  20.003  3.0014  44.255  1.7906 44.515  3.3712 -0.2606277     3.817222  
1 1 1 8   26 8  o 34.989  1.9608 12.122  0.6806  11.870  0.9192  12.842  2.6224  34.418  1.3354 35.560  3.6873 -1.142570      3.921685  
1 1 1 8   26 9  o 38.395  1.1472 14.773  0.6003  14.652  1.0356  14.940  1.4282  38.230  1.3545 38.561  1.8518 -0.3314857     2.294320  
1 1 1 8   26 10 o 40.924  1.7866 17.330  0.9544  18.776  1.6018  15.197  2.3612  43.195  1.8542 38.653  3.0544 4.542366       3.573136  
1 1 1 8   26 11 o 64.164  2.6463 42.547  2.3764  43.646  4.4356  41.280  5.1187  65.228  3.4001 63.101  4.0560 2.127480       5.292608  
1 1 1 8   26 12 o 94.620  3.4198 95.730  4.2561  94.626  7.0091  97.436  10.836  95.286  3.6780 93.955  5.7666 1.330589       6.839682  
1 1 1 8   26 13 o 18.477  1.2184 3.4165  0.3024  3.2624  0.5038  3.6479  0.7564  17.996  1.3997 18.958  1.9948 -0.9623470     2.436877  
1 1 1 8   26 14 o 22.691  1.3554 5.3084  0.4019  5.5617  0.6666  4.9238  1.0119  23.470  1.4201 21.912  2.3091 1.558380       2.710808  
1 1 1 8   26 15 o 8.6435  1.2902 0.7750  0.1495  0.6468  0.2581  0.9516  0.3553  7.8175  1.6983 9.4694  1.9428 -1.651948      2.580433  
1 1 1 8   26 16 o 11.429  1.2774 1.3852  0.1964  1.6138  0.3758  1.1350  0.4113  12.574  1.4943 10.284  2.0721 2.289802       2.554719  
1 1 1 8   26 17 o 21.770  1.9523 5.1937  0.5781  5.2025  1.0047  5.1818  1.3614  22.100  2.2731 21.440  3.1748 0.6592464      3.904646  
1 1 1 8   26 18 o 17.617  2.4866 3.8863  0.5917  4.0531  1.3750  3.7603  1.0387  17.285  4.0449 17.948  2.8935 -0.6628876     4.973265  
1 1 1 8   26 19 o 9.4874  1.8696 1.1263  0.2585  1.1336  0.5800  1.1205  0.4663  9.3743  2.8452 9.6005  2.4262 -0.2262573     3.739207  
1 1 1 8   27 0  o 60.064  2.6841 36.587  2.2525  38.310  4.2093  34.604  4.8453  61.649  3.4139 58.480  4.1427 3.168209       5.368145  
1 1 1 8   27 1  o 50.872  2.2548 26.195  1.5854  24.973  3.5549  27.179  2.8615  49.749  3.5728 51.995  2.7517 -2.245457      4.509634  
1 1 1 8   27 2  o 74.476  3.9494 56.684  4.0254  56.417  7.0171  57.043  9.4417  74.510  4.7088 74.441  6.3417 0.6893158E-01  7.898722  
1 1 1 8   27 3  o 66.984  2.0513 45.090  1.9397  47.061  4.0621  43.289  3.7124  68.373  2.9705 65.596  2.8297 2.777466       4.102620  
1 1 1 8   27 4  o 55.965  3.2310 32.183  2.2506  30.625  6.2072  33.069  3.5307  54.642  5.6799 57.289  3.0815 -2.647385      6.461912  
1 1 1 8   27 5  o 98.755  4.3327 100.868 5.9741  106.493 11.195  94.431  12.810  102.001 5.4876 95.510  6.7063 6.491028       8.665311  
1 1 1 8   27 6  o 30.538  1.2188 9.1290  0.5152  7.2088  0.8897  11.770  1.2238  26.816  1.6588 34.260  1.7861 -7.443094      2.437571  
1 1 1 8   27 7  o 36.057  1.7747 12.798  0.7817  12.148  1.1766  14.085  2.3293  34.795  1.6907 37.319  3.1208 -2.523193      3.549408  
1 1 1 8   27 8  o 46.019  2.0373 21.470  1.2290  21.651  2.0164  21.188  3.1471  46.380  2.1738 45.658  3.4464 0.7223625      4.074660  
1 1 1 8   27 9  f 42.819  1.7054 18.483  1.0114  18.201  1.8021  18.845  2.3052  42.495  2.1203 43.142  2.6717 -0.6464043     3.410811  
1 1 1 8   27 10 o 47.403  1.8068 22.785  1.2010  22.769  2.2346  22.804  2.5965  47.434  2.3555 47.372  2.7405 0.6248093E-01  3.613680  
1 1 1 8   27 11 o 34.715  1.5364 12.172  0.7422  11.820  1.3336  12.615  1.6735  34.195  1.9500 35.235  2.3747 -1.039974      3.072733  
1 1 1 8   27 12 o 27.420  1.2287 7.6932  0.4552  8.1947  0.7948  7.0212  1.0653  28.530  1.3929 26.311  2.0245 2.219593       2.457355  
1 1 1 8   27 13 o 21.257  1.3313 4.6490  0.3752  4.8874  0.6346  4.3041  0.9181  22.002  1.4421 20.511  2.2381 1.491169       2.662505  
1 1 1 8   27 14 o 9.9073  1.3151 1.0264  0.1716  1.0484  0.2922  0.9951  0.4158  10.172  1.4364 9.6429  2.2033 0.5288801      2.630174  
1 1 1 8   27 15 o 20.214  1.3990 4.1070  0.3532  3.8319  0.5403  4.6264  1.0199  19.421  1.3911 21.006  2.4277 -1.585068      2.797999  
1 1 1 8   27 16 o 31.739  2.7026 11.733  1.1608  12.057  2.0330  11.302  2.7058  33.031  3.0775 30.447  4.4435 2.583481       5.405117  
1 1 1 8   27 17 o 7.3039  1.5062 0.5862  0.1655  0.6329  0.3250  0.5377  0.3374  7.5720  2.0821 7.0357  2.1771 0.5362897      3.012454  
1 1 1 8   27 18 o 16.088  2.3908 3.1122  0.4924  4.9432  1.3764  2.0922  0.7668  19.228  3.7117 12.949  3.0144 6.279007       4.781600  
1 1 1 8   27 19 o 7.5032  1.9041 0.5621  0.1844  1.3247  0.7821  0.3267  0.2413  9.5321  3.3274 5.4742  1.8520 4.057971       3.808124  
1 1 1 8   28 0  o 42.755  2.1126 18.294  1.2287  19.124  2.9667  17.707  2.0974  43.533  3.4075 41.977  2.4982 1.555378       4.225150  
1 1 1 8   28 1  o 62.461  2.2708 39.166  1.9094  38.413  3.2166  40.267  4.6984  61.812  2.6020 63.109  3.7225 -1.297379      4.541691  
1 1 1 8   28 2  o 37.989  2.1267 14.728  1.1037  13.178  2.4952  15.959  1.9792  36.129  3.4531 39.850  2.4833 -3.720825      4.253364  
1 1 1 8   28 3  o 87.134  3.9876 77.510  4.8671  81.699  10.733  74.034  8.9054  89.132  6.0210 85.137  5.2300 3.995110       7.975294  
1 1 1 8   28 4  o 75.215  2.2861 57.725  2.3228  61.182  4.0457  53.065  5.4545  78.004  2.5933 72.426  3.7656 5.578209       4.572176  
1 1 1 8   28 5  o 64.455  2.8102 42.224  2.5604  43.610  5.1162  40.835  5.1255  65.532  3.9036 63.377  4.0436 2.154999       5.620415  
1 1 1 8   28 6  o 84.530  3.5322 74.508  3.4126  76.085  5.0327  71.187  10.601  86.776  2.8998 82.283  6.4418 4.492615       7.064393  
1 1 1 8   28 7  o 55.254  2.5197 29.597  1.3816  27.984  1.8502  34.353  5.4544  52.787  1.7525 57.721  4.7248 -4.934456      5.039325  
1 1 1 8   28 8  o 20.167  1.3820 3.9243  0.3681  3.3285  0.5838  4.9412  0.9964  18.203  1.6036 22.130  2.2513 -3.927172      2.764038  
1 1 1 8   28 9  o 40.847  1.8275 16.900  1.0110  16.794  1.7276  17.051  2.4372  40.786  2.1179 40.908  2.9788 -0.1229553     3.654980  
1 1 1 8   28 10 o 32.027  1.5568 10.399  0.6454  10.426  1.0419  10.356  1.6955  32.176  1.6191 31.878  2.6594 0.2977276      3.113542  
1 1 1 8   28 11 o 52.002  3.0589 28.801  2.0441  28.972  3.2980  28.524  5.3764  52.957  3.1139 51.048  5.2660 1.908798       6.117792  
1 1 1 8   28 12 o 29.736  1.5212 9.1410  0.6159  9.8138  1.0949  8.2759  1.4080  31.105  1.7599 28.367  2.4817 2.737991       3.042374  
1 1 1 8   28 13 o 22.159  1.1445 4.8739  0.3500  4.1220  0.5994  5.9289  0.8410  20.176  1.4853 24.142  1.7418 -3.965384      2.289097  
1 1 1 8   28 14 o 5.6765  1.3193 0.2519  0.1003  0.1191  0.1387  0.5989  0.3623  3.8111  1.3939 7.5419  2.2405 -3.730740      2.638697  
1 1 1 8   28 15 o 13.329  1.2261 1.8363  0.2152  1.8694  0.3568  1.7860  0.5421  13.560  1.3155 13.098  2.0696 0.4627228      2.452274  
1 1 1 8   28 16 o 8.5693  1.3107 0.8221  0.1628  1.2195  0.3068  0.3729  0.3467  10.902  1.4071 6.2367  2.2118 4.665257       2.621423  
1 1 1 8   28 17 o 5.8587  1.3256 0.3596  0.1262  0.4332  0.2173  0.2577  0.3013  6.2930  1.6904 5.4244  2.0423 0.8686538      2.651152  
1 1 1 8   28 18 o 5.4881  1.4511 0.2836  0.1417  0.2511  0.2237  0.3398  0.3869  5.0081  1.7765 5.9681  2.2951 -0.9600105     2.902266  
1 1 1 8   29 0  o 56.018  3.0858 31.871  2.4415  32.441  4.7792  31.276  4.9914  56.556  4.2252 55.480  4.4984 1.076149       6.171548  
1 1 1 8   29 1  o 62.819  3.4607 40.550  3.0287  36.529  6.4474  44.112  5.7119  59.728  5.3973 65.910  4.3331 -6.182178      6.921447  
1 1 1 8   29 2  o 64.410  2.1517 42.280  1.8302  44.043  3.0648  39.667  4.5432  66.206  2.3146 62.614  3.6279 3.591938       4.303422  
1 1 1 8   29 3  o 50.173  2.5420 25.454  1.7995  26.961  3.7966  24.096  3.4209  51.566  3.6813 48.780  3.5064 2.785431       5.084004  
1 1 1 8   29 4  o 45.720  2.7641 22.009  1.6776  17.159  3.8196  25.808  2.9914  40.900  4.6695 50.541  2.9594 -9.641327      5.528289  
1 1 1 8   29 5  f 44.653  2.8672 20.484  1.7943  18.600  3.7332  22.228  3.4549  42.584  4.3833 46.722  3.6973 -4.137924      5.734358  
1 1 1 8   29 6  o 21.397  2.0908 4.6357  0.6326  4.6483  1.2540  4.6229  1.2766  21.429  2.9260 21.365  2.9875 0.6415749E-01  4.181693  
1 1 1 8   29 7  o 32.150  2.3369 10.580  1.0566  9.2460  2.1002  11.931  2.1265  30.066  3.4926 34.234  3.1057 -4.168030      4.673759  
1 1 1 8   29 8  o 57.325  2.6034 33.735  1.9739  33.433  3.2614  34.199  4.9999  57.327  2.8445 57.323  4.3611 0.3391266E-02  5.206820  
1 1 1 8   29 9  f 10.302  1.1143 1.0690  0.1389  1.0286  0.2138  1.1440  0.3960  10.127  1.0559 10.476  1.9625 -0.3494568     2.228538  
1 1 1 8   29 10 o 29.198  1.4325 8.5209  0.5586  8.0277  0.9200  9.2833  1.4221  28.207  1.6308 30.188  2.3554 -1.980700      2.864902  
1 1 1 8   29 11 o 16.912  1.2224 2.8355  0.2709  2.6335  0.4335  3.1718  0.7220  16.168  1.3407 17.656  2.0445 -1.488541      2.444888  
1 1 1 8   29 12 o 23.294  1.4267 5.5070  0.4550  5.3519  0.7876  5.7192  1.0773  22.970  1.7145 23.617  2.2809 -0.6469250     2.853385  
1 1 1 8   29 13 o 18.405  1.2307 3.4656  0.3061  3.5114  0.5251  3.4017  0.7341  18.614  1.4105 18.196  2.0172 0.4180946      2.461424  
1 1 1 8   29 14 o 5.0851  1.1659 0.2409  0.1028  0.3744  0.1954  0.0926  0.2170  5.9500  1.6049 4.2202  1.6917 1.729805       2.331813  
1 1 1 8   29 15 o 16.716  1.2362 2.8793  0.2782  2.8314  0.4699  2.9487  0.6816  16.642  1.4119 16.790  2.0297 -0.1473942     2.472482  
1 1 1 8   29 16 o 7.0722  1.1059 0.4812  0.1098  0.2085  0.1747  0.9424  0.2955  4.6242  1.5758 9.5202  1.5520 -4.896018      2.211790  
1 1 1 8   29 17 o 6.8481  1.3905 0.5262  0.1487  0.6872  0.2725  0.3329  0.3272  7.8608  1.7752 5.8353  2.1406 2.025477       2.780958  
1 1 1 8   29 18 o 9.6857  1.5943 1.1116  0.2040  1.0296  0.3335  1.2409  0.5255  9.5126  1.8178 9.8587  2.6198 -0.3460684     3.188682  
1 1 1 8   30 0  o 67.809  2.3460 48.564  1.8100  52.222  2.7072  41.185  5.4613  72.118  1.8770 63.500  4.3002 8.617912       4.691992  
1 1 1 8   30 1  o 34.633  2.2365 12.072  1.0383  12.495  2.5828  11.787  1.7363  35.065  3.6829 34.201  2.5384 0.8637619      4.472916  
1 1 1 8   30 2  o 28.722  2.0144 8.3508  0.8143  7.2624  1.5998  9.4790  1.6584  26.798  2.9849 30.646  2.7057 -3.848137      4.028716  
1 1 1 8   30 3  o 40.656  2.2731 16.433  1.1932  18.128  3.2519  15.452  1.8847  42.156  3.8570 39.156  2.4067 3.000034       4.546257  
1 1 1 8   30 4  o 19.960  2.0676 4.0215  0.5779  3.9066  1.0598  4.1593  1.2707  19.665  2.6946 20.255  3.1367 -0.5896473     4.135218  
1 1 1 8   30 5  o 26.247  2.1453 6.9521  0.7672  7.2458  1.8422  6.7425  1.3146  26.663  3.4546 25.832  2.5446 0.8309879      4.290626  
1 1 1 8   30 6  f 53.187  3.5407 29.773  2.6507  26.236  5.2433  33.388  5.3610  49.855  5.2586 56.519  4.7427 -6.664345      7.081350  
1 1 1 8   30 7  o 70.093  4.9795 51.708  4.6850  74.006  12.422  38.207  7.5219  80.945  7.6732 59.241  6.3485 21.70337       9.958992  
1 1 1 8   30 8  o 36.611  2.8924 13.967  1.3372  14.166  3.6612  13.851  2.1067  36.411  5.0275 36.811  2.8615 -0.4000397     5.784845  
1 1 1 8   30 9  o 17.128  1.2601 2.8543  0.2754  2.5543  0.4246  3.4080  0.7838  15.935  1.3323 18.320  2.1393 -2.385532      2.520191  
1 1 1 8   30 10 o 55.849  3.4999 32.402  2.4509  27.653  3.7035  41.692  7.2460  51.281  3.6110 60.418  5.9966 -9.136536      6.999899  
1 1 1 8   30 11 o 52.194  2.7393 29.311  1.9482  30.716  3.4487  27.487  4.4776  54.185  3.1823 50.202  4.4596 3.983036       5.478600  
1 1 1 8   30 12 o 10.270  0.9939 1.0604  0.1425  0.9837  0.2559  1.1569  0.3216  9.8638  1.2973 10.677  1.5060 -0.8130560     1.987706  
1 1 1 8   30 13 o 29.701  2.1128 9.4810  0.8588  9.6270  1.5137  9.2896  1.9849  30.267  2.5005 29.135  3.4063 1.132225       4.225574  
1 1 1 8   30 14 o 19.532  1.6108 4.1696  0.4070  4.7819  0.6989  3.3158  0.9744  21.566  1.6204 17.497  2.7845 4.069233       3.221654  
1 1 1 8   30 15 o 10.743  1.5737 1.3224  0.1995  1.4617  0.2995  1.0444  0.5978  11.953  1.2530 9.5335  2.8873 2.419453       3.147495  
1 1 1 8   30 16 o 6.9076  1.5306 0.5221  0.1717  0.6737  0.3309  0.3586  0.3571  7.7253  2.0906 6.0899  2.2361 1.635375       3.061200  
1 1 1 8   30 17 o 7.2637  1.4357 0.6064  0.1474  0.6094  0.2374  0.6015  0.3886  7.3808  1.6499 7.1466  2.3502 0.2342291      2.871480  
1 1 1 8   31 0  o 5.8823  1.6874 0.1178  0.2225  -0.0321 0.4325  0.2764  0.4581  5.2886  2.2718 6.4761  2.4957 -1.187425      3.374849  
1 1 1 8   31 1  o 38.391  1.9478 14.901  1.0570  15.220  2.0979  14.578  2.1305  38.812  2.7026 37.970  2.8055 0.8424797      3.895503  
1 1 1 8   31 2  o 26.911  2.1380 7.3369  0.8132  6.9499  1.5929  7.7405  1.6611  26.184  3.0418 27.638  3.0052 -1.453817      4.275990  
1 1 1 8   31 3  o 54.338  3.3343 30.638  2.5383  30.511  5.4939  30.747  4.7181  54.077  5.0797 54.600  4.3206 -0.5229454     6.668681  
1 1 1 8   31 4  o 29.992  2.5235 9.2324  1.0457  9.1165  2.3728  9.3237  1.8697  29.731  3.9904 30.252  3.0902 -0.5205402     5.047030  
1 1 1 8   31 5  o 60.839  4.2440 40.415  3.4242  36.225  8.1837  43.430  5.8876  57.178  7.1564 64.500  4.5641 -7.322159      8.487945  
1 1 1 8   31 6  o 73.190  4.6780 59.126  4.8267  61.126  9.3894  57.010  9.9328  74.806  6.2758 71.573  6.9389 3.232719       9.355950  
1 1 1 8   31 7  o 15.863  1.5147 2.5545  0.3360  2.0287  0.6434  3.1293  0.7034  14.138  2.2755 17.588  1.9997 -3.450735      3.029322  
1 1 1 8   31 8  o 35.290  2.6213 13.254  1.1681  12.128  3.0843  13.941  1.8801  33.647  4.5834 36.933  2.5452 -3.286236      5.242649  
1 1 1 8   31 9  o 10.326  1.8495 1.1027  0.2482  1.2050  0.7082  1.0475  0.3820  10.662  3.1228 9.9896  1.9826 0.6725998      3.698989  
1 1 1 8   31 10 o 13.022  1.0450 1.6339  0.1514  1.5168  0.2131  1.9215  0.5230  12.295  0.8665 13.750  1.9019 -1.455048      2.089981  
1 1 1 8   31 11 o 27.229  1.8112 7.6885  0.6770  7.4560  1.1793  8.0018  1.5896  26.895  2.1925 27.563  2.8836 -0.6683102     3.622436  
1 1 1 8   31 12 o 9.3840  1.1503 0.8219  0.1345  0.6005  0.1989  1.2838  0.4149  7.5831  1.3609 11.185  1.8549 -3.601890      2.300585  
1 1 1 8   31 13 o 19.560  1.5257 4.0483  0.3921  4.2533  0.6575  3.7454  0.9712  20.367  1.6140 18.752  2.5896 1.615847       3.051442  
1 1 1 8   31 14 o 20.181  1.8067 4.4178  0.4682  4.4848  0.7589  4.3098  1.2223  20.751  1.8286 19.611  3.1165 1.140209       3.613318  
1 1 1 8   31 15 o 8.8418  1.3339 0.9315  0.1524  1.1790  0.2416  0.5086  0.4129  10.732  1.1257 6.9516  2.4186 3.780354       2.667710  
1 1 1 8   31 16 o 5.7127  1.4282 0.3174  0.1288  0.3083  0.1885  0.3372  0.4071  5.3403  1.6223 6.0850  2.3511 -0.7447548     2.856481  
1 1 1 8   31 17 o 6.1239  1.3165 0.4275  0.1236  0.4705  0.2037  0.3610  0.3145  6.4556  1.5868 5.7923  2.1012 0.6632361      2.633046  
1 1 1 8   32 0  o 33.346  2.6977 11.453  1.2390  11.315  2.8369  11.559  2.1998  33.045  4.2925 33.647  3.2689 -0.6017265     5.395492  
1 1 1 8   32 1  o 52.694  3.5669 29.192  2.6571  28.103  5.2860  30.293  5.3426  51.670  5.1151 53.719  4.9727 -2.049370      7.133883  
1 1 1 8   32 2  o 33.807  2.4972 11.706  1.1913  12.204  2.5027  11.254  2.2736  34.468  3.6305 33.146  3.4297 1.321918       4.994346  
1 1 1 8   32 3  o 60.265  4.8252 38.977  3.9304  46.284  9.9135  34.177  6.5123  64.046  7.7393 56.484  5.7647 7.562019       9.650340  
1 1 1 8   32 4  f 101.620 3.6672 110.795 4.9946  116.823 8.6275  102.507 11.861  106.082 4.0664 97.159  6.1040 8.922531       7.334489  
1 1 1 8   32 5  o 47.832  3.5292 24.504  2.2830  23.616  5.3965  25.154  3.9570  46.559  5.7953 49.104  4.0292 -2.544380      7.058312  
1 1 1 8   32 6  o 48.616  4.6599 24.595  2.6382  34.825  8.8479  20.250  3.7591  53.496  8.2698 43.737  4.2974 9.758656       9.319732  
1 1 1 8   32 7  o 68.386  5.6462 56.927  5.3870  58.228  11.844  55.841  9.8815  67.913  8.7197 68.858  7.1753 -0.9448471     11.29238  
1 1 1 8   32 8  o 18.302  1.8223 3.3895  0.4421  3.7192  1.1433  3.1815  0.7209  18.922  3.0210 17.681  2.0386 1.240385       3.644535  
1 1 1 8   32 9  o 28.892  2.9779 9.1559  0.9924  8.8984  2.8874  9.2907  1.5120  27.732  5.3985 30.053  2.5156 -2.321186      5.955892  
1 1 1 8   32 10 o 7.6627  1.8445 0.4613  0.2215  1.0998  0.6635  0.1413  0.3326  10.110  3.0379 5.2150  2.0927 4.895490       3.688965  
1 1 1 8   32 11 o 11.264  1.1801 1.3349  0.1486  1.3739  0.2213  1.2553  0.4523  11.683  0.9472 10.845  2.1618 0.8380566      2.360224  
1 1 1 8   32 12 o 15.820  1.1352 2.5691  0.2444  2.6066  0.4243  2.5181  0.5762  16.015  1.3246 15.624  1.8439 0.3912096      2.270369  
1 1 1 8   32 13 o 24.382  1.7766 6.3375  0.5892  6.1720  1.0124  6.5679  1.4097  24.254  2.0870 24.509  2.8758 -0.2548466     3.553245  
1 1 1 8   32 14 o 17.041  1.5583 3.1326  0.3660  3.1272  0.6508  3.1395  0.8365  17.188  1.8931 16.893  2.4758 0.2947063      3.116685  
1 1 1 8   32 15 o 21.638  3.1831 6.9195  0.9404  7.1744  1.6985  6.6033  2.1067  23.490  3.6154 19.786  5.2399 3.704268       6.366160  
1 1 1 8   32 16 o 12.769  1.8840 2.0202  0.3230  1.9753  0.5542  2.0828  0.7744  13.141  2.1085 12.397  3.1227 0.7434292      3.767923  
1 1 1 8   33 0  o 31.987  2.4530 10.482  1.0818  10.797  2.5049  10.243  1.9041  32.300  3.8775 31.674  3.0058 0.6260681      4.906095  
1 1 1 8   33 1  o 11.570  1.5522 1.4028  0.2443  1.6243  0.4595  1.1514  0.5217  12.695  1.8097 10.444  2.5224 2.250674       3.104454  
1 1 1 8   33 2  o 34.504  2.4676 12.405  1.1820  10.709  2.4950  13.931  2.2462  32.115  3.8844 36.893  3.0442 -4.777603      4.935168  
1 1 1 8   33 3  o 29.773  2.7183 8.6293  1.0753  6.0052  1.6962  13.174  2.9376  24.091  3.5203 35.454  4.1428 -11.36268      5.436503  
1 1 1 8   33 4  o 7.1481  1.5698 0.4147  0.1481  0.2007  0.2077  0.9469  0.5166  4.8126  1.7113 9.4837  2.6322 -4.671149      3.139567  
1 1 1 8   33 5  o 18.356  1.9925 3.4582  0.5140  3.4908  1.1012  3.4296  0.9638  18.406  2.9914 18.305  2.6327 0.1008816      3.984930  
1 1 1 8   33 6  f 36.045  2.8120 13.562  1.3912  15.038  3.3261  12.500  2.3916  37.472  4.4382 34.619  3.4541 2.852905       5.623950  
1 1 1 8   33 7  o 39.692  3.4225 17.719  1.8028  15.822  4.2706  19.105  3.1198  36.997  5.7715 42.386  3.6802 -5.389030      6.845043  
1 1 1 8   33 8  f 21.298  2.2417 4.8732  0.6346  4.2858  1.4119  5.3530  1.1529  19.802  3.7021 22.794  2.5289 -2.991779      4.483422  
1 1 1 8   33 9  o 30.561  3.2685 10.493  1.1773  11.338  3.4153  10.048  1.7966  30.252  5.8536 30.870  2.9099 -0.6177597     6.537013  
1 1 1 8   33 10 o 31.481  5.1175 11.193  1.3266  20.759  7.0589  8.9791  1.6336  33.823  9.8436 29.140  2.8030 4.683062       10.23491  
1 1 1 8   33 11 o 7.4829  1.5184 0.5970  0.1731  0.4432  0.3677  0.7337  0.3270  6.7094  2.2861 8.2563  1.9988 -1.546811      3.036712  
1 1 1 8   33 12 o 19.334  1.8032 3.9921  0.4844  3.8458  0.8672  4.1771  1.0973  19.068  2.2738 19.599  2.7993 -0.5304394     3.606452  
1 1 1 8   33 13 o 13.559  1.5104 1.9817  0.2400  1.9619  0.3659  2.0195  0.6971  13.822  1.3237 13.297  2.7153 0.5258741      3.020769  
1 1 1 8   33 14 o 6.7054  1.2697 0.4054  0.0967  0.2587  0.1306  0.8231  0.3718  4.9112  1.3068 8.4996  2.1774 -3.588386      2.539421  
1 1 1 8   33 15 o 8.6340  1.4961 0.8528  0.1676  0.8178  0.2604  0.9159  0.4703  8.6323  1.5660 8.6356  2.5498 -0.3348351E-02 2.992261  
1 1 1 8   33 16 o 6.0626  2.0474 0.0000  0.0000  ?       ?       0.4297  0.2949  ?       ?      6.0626  2.0474 ?              ?         
1 1 1 8   34 0  o 31.324  2.5899 10.115  1.1316  11.565  2.5845  8.9855  2.0129  33.215  3.8906 29.432  3.4195 3.783047       5.179747  
1 1 1 8   34 1  o 12.080  2.0966 1.5486  0.3744  2.3362  0.7758  0.8141  0.7236  14.889  2.7050 9.2706  3.2041 5.618576       4.193193  
1 1 1 8   34 2  o 24.393  2.4387 6.0298  0.8211  7.7344  1.9768  4.8187  1.4045  27.215  3.6319 21.571  3.2555 5.643538       4.877419  
1 1 1 8   34 3  o 13.279  1.8468 1.8851  0.3122  2.0420  0.5095  1.6367  0.8065  14.211  1.7926 12.346  3.2295 1.865104       3.693647  
1 1 1 8   34 4  o 15.226  1.8867 2.4117  0.3980  2.5226  0.8082  2.3042  0.7840  15.696  2.5745 14.756  2.7587 0.9401484      3.773398  
1 1 1 8   34 5  o 12.108  1.8033 1.3860  0.2641  2.3224  0.8347  0.9526  0.3863  14.728  2.9378 9.4880  2.0921 5.239683       3.606563  
1 1 1 8   34 6  o 15.966  1.9871 2.5165  0.3512  3.1897  1.1924  2.2355  0.4979  17.074  3.6038 14.857  1.6755 2.217429       3.974238  
1 1 1 8   34 7  o 7.6541  1.6616 0.5308  0.2228  0.0723  0.4327  1.0178  0.4595  5.5576  2.3243 9.7505  2.3751 -4.192877      3.323121  
1 1 1 8   34 8  o 7.7574  1.5422 0.6367  0.1794  0.7794  0.3509  0.4875  0.3672  8.5413  2.0723 6.9735  2.2845 1.567760       3.084395  
1 1 1 8   34 9  o 20.057  1.9220 4.1782  0.5238  4.6929  1.2897  3.8262  0.8820  20.931  3.0810 19.184  2.2988 1.746439       3.844061  
1 1 1 8   34 10 o 7.9262  1.7488 0.6635  0.2178  0.7385  0.4409  0.5903  0.4303  8.2903  2.4734 7.5621  2.4731 0.7281947      3.497695  
1 1 1 8   34 11 o 14.802  1.9707 2.3752  0.3544  2.5718  1.0168  2.2700  0.5441  14.814  3.4859 14.790  1.8394 0.2420139E-01  3.941422  
1 1 1 8   34 12 o 9.8089  1.7116 1.0818  0.2382  1.3313  0.4955  0.8507  0.4586  10.923  2.3361 8.6949  2.5022 2.228045       3.423235  
1 1 1 8   34 13 o 16.444  2.4514 2.6545  0.3517  1.9730  0.4395  5.3846  1.7605  13.697  1.6042 19.190  4.6329 -5.492189      4.902771  
1 1 1 8   34 14 f 13.946  1.6801 2.2074  0.3081  2.0138  0.5157  2.4947  0.7654  13.577  1.8991 14.315  2.7722 -0.7385597     3.360261  
1 1 1 8   34 15 f 8.3946  2.6678 0.0000  0.0000  ?       ?       0.9137  0.5027  ?       ?      8.3946  2.6678 ?              ?         
1 1 1 8   35 0  o 65.029  7.2804 59.038  6.1626  76.134  12.156  41.457  12.500  79.066  7.6869 50.992  12.366 28.07454       14.56074  
1 1 1 8   35 1  o 21.534  2.4370 4.9149  0.7246  5.2559  1.4414  4.5703  1.4571  22.487  3.2051 20.581  3.6720 1.905281       4.874043  
1 1 1 8   35 2  o 9.3846  1.4846 0.9215  0.1858  0.8847  0.3137  0.9749  0.4554  9.1963  1.7690 9.5728  2.3847 -0.3765478     2.969196  
1 1 1 8   35 3  o 17.699  2.3794 3.3790  0.5709  3.6184  1.2348  3.1732  1.0619  18.240  3.5100 17.158  3.2134 1.082136       4.758797  
1 1 1 8   35 4  o 31.854  4.2071 12.064  1.8260  8.5405  3.6010  15.689  3.7046  26.112  6.8210 37.596  4.9269 -11.48343      8.414277  
1 1 1 8   35 5  o 42.914  3.8345 20.681  2.1884  23.644  5.6223  18.793  3.5832  44.371  6.3355 41.457  4.3216 2.914886       7.669059  
1 1 1 8   35 6  o 20.916  2.6915 4.9069  0.7261  4.4654  1.7832  5.2102  1.2249  19.527  4.6302 22.306  2.7456 -2.778671      5.383065  
1 1 1 8   35 7  o 23.893  2.7551 6.4379  0.8713  5.7312  1.9610  7.0029  1.5678  22.123  4.5861 25.664  3.0545 -3.540232      5.510242  
1 1 1 8   35 8  o 32.331  3.0583 11.869  1.3260  12.790  3.2871  11.247  2.2227  32.623  5.0381 32.040  3.4687 0.5831490      6.116692  
1 1 1 8   35 9  o 7.2997  1.4674 0.5438  0.1628  0.3082  0.2893  0.8469  0.3723  5.7520  2.0221 8.8473  2.1269 -3.095357      2.934746  
1 1 1 8   35 10 o 14.316  2.0090 2.2067  0.3721  2.5999  0.9842  1.9678  0.5983  14.965  3.3695 13.667  2.1887 1.297907       4.017956  
1 1 1 8   35 11 o 8.3065  1.8201 0.7589  0.2360  0.6056  0.4387  0.9373  0.5108  7.5226  2.4971 9.0904  2.6486 -1.567864      3.640126  
1 1 1 8   35 12 o 7.6637  1.9883 0.5491  0.2171  0.9825  0.8352  0.3969  0.2933  9.1905  3.4123 6.1370  2.0418 3.053576       3.976502  
1 1 1 8   35 13 o 13.116  3.2601 2.8667  0.7485  2.4096  1.3994  3.3923  1.6094  12.202  4.4317 14.029  4.7827 -1.826640      6.520234  
1 1 1 8   35 14 f 6.6580  2.1984 0.0000  0.0000  ?       ?       0.5164  0.3400  ?       ?      6.6580  2.1984 ?              ?         
1 1 1 8   36 0  o 23.555  2.6795 5.9849  0.8651  7.0815  1.7879  4.9570  1.6760  25.926  3.4481 21.184  4.1023 4.741604       5.358950  
1 1 1 8   36 1  o 41.175  4.2361 19.734  2.4662  19.970  4.9099  19.495  4.9550  41.493  5.9164 40.856  6.0640 0.6378326      8.472118  
1 1 1 8   36 2  o 21.570  2.0332 4.8383  0.6060  4.8582  1.3805  4.8227  1.0803  21.506  3.2095 21.633  2.4968 -0.1271095     4.066315  
1 1 1 8   36 3  o 20.351  3.2825 4.7812  0.9224  4.5363  1.7626  5.0500  1.9350  19.851  4.5368 20.852  4.7453 -1.001137      6.565062  
1 1 1 8   36 4  o 26.138  2.4040 7.2228  0.8361  7.9216  2.1348  6.7729  1.3743  26.833  3.9779 25.444  2.7006 1.388960       4.808057  
1 1 1 8   36 5  o 10.976  1.5761 1.3001  0.2321  1.0592  0.5371  1.4834  0.4087  9.8870  2.6584 12.064  1.6938 -2.177013      3.152178  
1 1 1 8   36 6  o 16.726  1.5853 2.9011  0.3748  2.8953  0.7359  2.9070  0.7638  16.721  2.2006 16.732  2.2825 -0.1183128E-01 3.170542  
1 1 1 8   36 7  o 28.392  3.2453 9.2630  1.1280  10.882  3.1757  8.3709  1.7494  29.014  5.6750 27.769  3.1498 1.244818       6.490514  
1 1 1 8   36 8  o 5.8682  1.4856 0.3117  0.1557  0.2760  0.2881  0.3536  0.3388  5.5733  2.0121 6.1630  2.1863 -0.5897050     2.971261  
1 1 1 8   36 9  o 24.056  3.6375 7.6171  1.1240  7.4264  2.9878  7.7320  1.8019  21.993  6.4053 26.118  3.4495 -4.125614      7.275068  
1 1 1 8   36 10 o 10.761  1.9456 1.2956  0.2842  1.5937  0.7264  1.1040  0.4668  11.611  3.0777 9.9120  2.3812 1.698573       3.891269  
1 1 1 8   36 11 o 7.2487  1.6265 0.5812  0.1892  0.4896  0.3945  0.6656  0.3637  6.8136  2.3648 7.6838  2.2337 -0.8702488     3.252954  
1 1 1 8   36 12 o 10.250  1.8294 1.2150  0.2516  1.5714  0.6572  0.9938  0.4078  11.235  2.9043 9.2649  2.2251 1.969881       3.658727  
1 1 1 8   36 13 o 5.5365  2.0127 0.0000  0.0000  ?       ?       0.3155  0.2887  ?       ?      5.5365  2.0127 ?              ?         
1 1 1 8   37 0  o 26.202  3.5006 7.9526  1.0711  7.7697  1.6089  8.3171  3.2048  27.111  2.9673 25.294  6.3413 1.816807       7.001208  
1 1 1 8   37 1  o 13.021  1.8271 1.8008  0.2950  1.8003  0.4604  1.8016  0.8211  13.287  1.7326 12.755  3.2173 0.5324373      3.654119  
1 1 1 8   37 2  o 15.730  1.8172 2.6677  0.3786  2.2707  0.8437  2.9909  0.6868  14.394  3.0265 17.065  2.0122 -2.670649      3.634349  
1 1 1 8   37 3  o 32.534  9.3375 35.745  6.6589  47.801  17.520  28.354  10.741  31.999  14.100 33.069  12.245 -1.069157      18.67503  
1 1 1 8   37 4  o 22.894  3.4273 6.4207  1.0929  4.5785  2.3146  8.0688  2.0708  18.838  5.6768 26.950  3.8419 -8.111765      6.854657  
1 1 1 8   37 5  o 23.307  3.4337 6.7401  1.0892  5.5025  2.4551  7.7271  1.9579  20.314  5.7712 26.301  3.7221 -5.987020      6.867406  
1 1 1 8   37 6  f 18.146  1.9682 3.5751  0.4684  3.5168  1.1189  3.6171  0.8058  17.674  3.2883 18.617  2.1640 -0.9434204     3.936488  
1 1 1 8   37 7  o 9.6553  1.3726 1.0052  0.1810  1.1576  0.3358  0.8270  0.3927  10.615  1.5815 8.6956  2.2439 1.919446       2.745255  
1 1 1 8   37 8  f 12.543  1.3548 1.6424  0.2387  1.6375  0.5099  1.6468  0.4490  12.490  2.0412 12.597  1.7821 -0.1064854     2.709651  
1 1 1 8   37 9  o 11.275  1.9173 1.4604  0.2984  1.4841  0.6766  1.4417  0.5340  11.232  2.9672 11.319  2.4289 -0.8660603E-01 3.834513  
1 1 1 8   37 10 o 16.641  3.2837 4.1687  0.7932  4.1911  2.1102  4.1552  1.2708  15.295  5.4531 17.986  3.6598 -2.691161      6.567374  
1 1 1 8   37 11 o 11.557  1.9411 1.6376  0.3110  1.4959  0.6968  1.7520  0.5618  10.827  3.0742 12.286  2.3709 -1.459093      3.882221  
1 1 1 8   37 12 o 6.1057  2.1136 0.0000  0.0000  ?       ?       0.4138  0.3150  ?       ?      6.1057  2.1136 ?              ?         
1 1 1 8   38 0  o 20.985  3.2595 5.2865  0.9474  6.6626  1.9763  4.0195  1.8197  23.909  4.2886 18.060  4.9097 5.849127       6.519001  
1 1 1 8   38 1  o 26.956  5.7946 12.003  2.4196  12.809  4.7375  11.162  4.9452  28.387  8.0014 25.525  8.3837 2.862047       11.58916  
1 1 1 8   38 2  o 23.291  4.4401 7.2927  1.4527  5.6431  2.4584  9.6754  3.5510  20.597  5.7505 25.984  6.7670 -5.387247      8.880301  
1 1 1 8   38 3  o 9.6312  1.2514 0.9764  0.1655  0.8027  0.3303  1.1508  0.3317  8.6499  1.9550 10.612  1.5627 -1.962586      2.502800  
1 1 1 8   38 4  o 9.4235  1.5016 0.9568  0.1935  0.9911  0.4308  0.9288  0.3511  9.5392  2.2849 9.3077  1.9490 0.2315035      3.003261  
1 1 1 8   38 5  o 16.106  2.2296 2.9650  0.4893  2.3663  1.0406  3.4963  0.9236  14.138  3.6546 18.073  2.5551 -3.935768      4.459182  
1 1 1 8   38 6  o 9.5922  1.4975 0.9976  0.1941  1.0080  0.4499  0.9897  0.3415  9.5621  2.3629 9.6223  1.8403 -0.6018639E-01 2.994985  
1 1 1 8   38 7  o 14.775  2.4787 2.6101  0.4944  2.8235  1.2067  2.4621  0.8374  14.934  3.9707 14.616  2.9681 0.3180962      4.957426  
1 1 1 8   38 8  o 12.251  1.8155 1.7005  0.3018  1.9078  0.6695  1.5303  0.5496  12.873  2.6879 11.628  2.4411 1.245260       3.630904  
1 1 1 8   38 9  o 7.4428  1.7863 0.5572  0.1877  0.8723  0.6369  0.4255  0.2662  8.6352  3.0040 6.2504  1.9336 2.384803       3.572517  
1 1 1 8   38 10 o 10.263  1.6353 1.2720  0.2236  0.9196  0.5907  1.4867  0.3598  8.6660  2.8974 11.860  1.5170 -3.194221      3.270521  
1 1 1 8   38 11 o 4.0364  1.6338 0.0000  0.0000  ?       ?       0.0991  0.2052  ?       ?      4.0364  1.6338 ?              ?         
1 1 1 8   39 0  o 15.038  2.7004 2.6467  0.5666  2.2961  1.0012  3.1036  1.3050  14.028  3.5611 16.049  4.0605 -2.020557      5.400832  
1 1 1 8   39 1  o 4.6119  1.2709 0.1330  0.1180  0.2264  0.2717  0.0613  0.2085  5.2338  1.9458 3.9899  1.6355 1.243859       2.541863  
1 1 1 8   39 2  o 20.025  2.7704 4.7076  0.7400  5.3889  1.7354  4.2012  1.2901  20.995  4.2814 19.056  3.5171 1.938499       5.540784  
1 1 1 8   39 3  o 6.1348  1.3209 0.3506  0.1333  0.6686  0.3089  0.1091  0.2345  7.8578  1.9678 4.4117  1.7627 3.446186       2.641859  
1 1 1 8   39 4  o 16.775  2.2178 3.1636  0.4940  3.2466  1.1804  3.1039  0.8497  16.535  3.6662 17.015  2.4968 -0.4799900     4.435606  
1 1 1 8   39 5  o 5.7995  1.2827 0.3156  0.1018  0.5260  0.3209  0.2180  0.1490  6.9844  2.1157 4.6146  1.4508 2.369839       2.565340  
1 1 1 8   39 6  o 15.288  1.9028 2.6321  0.3864  2.6404  0.9081  2.6259  0.6727  14.931  3.1401 15.644  2.1500 -0.7130966     3.805664  
1 1 1 8   39 7  o 10.651  2.0841 1.3804  0.3291  1.1410  0.7489  1.5681  0.5872  9.6880  3.2626 11.614  2.5940 -1.925941      4.168169  
1 1 1 8   39 8  o 6.8606  1.3582 0.5256  0.1414  0.6658  0.2702  0.3717  0.2965  7.7514  1.7795 5.9697  2.0522 1.781738       2.716311  
1 1 1 8   39 9  o 14.427  3.2809 3.5495  0.7604  3.7279  1.8949  3.4299  1.2701  13.693  5.1287 15.160  4.0932 -1.466657      6.561872  
1 1 1 8   39 10 o 15.007  3.8941 0.0000  0.0000  ?       ?       3.4767  1.1786  ?       ?      15.007  3.8941 ?              ?         
1 1 1 8   40 0  o 17.339  3.7751 4.2878  1.0199  5.0418  2.1489  3.6067  1.9412  18.742  5.4237 15.937  5.2526 2.805134       7.550267  
1 1 1 8   40 1  o 18.980  3.2655 4.6120  0.8193  5.5609  2.1652  4.0344  1.3180  19.699  5.3558 18.262  3.7376 1.436455       6.531034  
1 1 1 8   40 2  o 4.7891  1.0635 0.2070  0.0817  0.0780  0.1361  0.4005  0.2044  3.4724  1.3559 6.1057  1.6389 -2.633289      2.127093  
1 1 1 8   40 3  o 12.826  2.5816 2.0375  0.4862  1.8333  0.8842  2.2870  1.0800  12.235  3.4595 13.418  3.8328 -1.182969      5.163217  
1 1 1 8   40 4  o 18.565  3.6975 4.7512  0.8700  7.5582  2.8451  3.5148  1.2532  20.534  6.3153 16.595  3.8474 3.939068       7.394998  
1 1 1 8   40 5  o 5.3248  1.1097 0.3029  0.0892  0.2963  0.1870  0.3089  0.1704  5.2862  1.6179 5.3633  1.5191 -0.7706642E-01 2.219312  
1 1 1 8   40 6  o 15.698  3.5545 4.1617  0.9032  4.2380  2.3148  4.1128  1.4810  14.570  5.6113 16.826  4.3646 -2.255371      7.108939  
1 1 1 8   40 7  o 9.5691  1.8453 1.0957  0.2501  1.1378  0.6149  1.0669  0.4215  9.5385  2.9366 9.5997  2.2353 -0.6119061E-01 3.690537  
1 1 1 8   40 8  o 5.2308  1.3026 0.2806  0.1197  0.3008  0.2529  0.2625  0.2273  5.3808  1.8910 5.0807  1.7921 0.3001266      2.605238  
1 1 1 8   40 9  o 10.532  2.1714 0.0000  0.0000  ?       ?       1.3184  0.4417  ?       ?      10.532  2.1714 ?              ?         
1 1 1 8   41 0  o 12.353  2.0838 1.7809  0.3407  2.0293  0.8859  1.6256  0.5536  12.723  3.4111 11.983  2.3944 0.7393599      4.167558  
1 1 1 8   41 1  o 4.3090  1.0746 0.1452  0.0823  0.0329  0.1381  0.3110  0.2037  3.1928  1.3227 5.4252  1.6940 -2.232456      2.149253  
1 1 1 8   41 2  o 16.895  4.0189 5.1405  1.1286  6.2312  2.4850  4.2330  2.0677  18.255  5.9430 15.535  5.4117 2.720113       8.037795  
1 1 1 8   41 3  o 12.677  2.8481 2.2555  0.5772  2.1035  1.4364  2.3577  0.9650  11.899  4.4636 13.454  3.5388 -1.554731      5.696209  
1 1 1 8   41 4  o 7.2094  1.3108 0.5801  0.1355  0.6860  0.2740  0.4764  0.2682  7.8668  1.7825 6.5520  1.9224 1.314849       2.621575  
1 1 1 8   41 5  o 11.977  1.9805 1.7583  0.3298  1.7458  0.6589  1.7709  0.6603  11.928  2.8059 12.026  2.7958 -0.9746552E-01 3.961007  
1 1 1 8   41 6  o 11.680  3.2532 2.5074  0.7879  2.1049  1.4829  2.9636  1.6810  11.003  4.4175 12.357  4.7770 -1.353536      6.506484  
1 1 1 8   41 7  o 9.3549  2.5446 0.0000  0.0000  ?       ?       1.0987  0.4886  ?       ?      9.3549  2.5446 ?              ?         
1 1 1 8   41 8  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 8   42 0  f 7.3032  1.4384 0.6005  0.1506  0.6087  0.3665  0.5947  0.2556  7.2983  2.2710 7.3080  1.7660 -0.9687901E-02 2.876885  
1 1 1 8   42 1  o 9.3546  2.2330 1.1084  0.3506  1.1673  0.7202  1.0524  0.6830  9.5507  3.1995 9.1585  3.1158 0.3921900      4.465966  
1 1 1 8   42 2  o 8.9513  1.6342 0.9424  0.2126  1.1874  0.4291  0.7019  0.4211  10.159  2.1752 7.7439  2.4395 2.414787       3.268482  
1 1 1 8   42 3  o 6.3694  0.9509 0.4382  0.0899  0.7594  0.1915  0.1538  0.1695  8.5715  1.1170 4.1673  1.5393 4.404212       1.901857  
1 1 1 8   42 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 8   42 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 8   42 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 8   43 0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 8   43 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 8   43 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 8   43 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 8   43 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 9   0  0  o 101.442 2.8135 103.385 4.0190  97.767  7.7883  109.376 8.3044  98.587  3.9639 104.298 3.9938 0.000000       0.000000  
1 1 1 9   0  1  o 173.688 3.2460 302.397 7.9484  292.373 15.267  313.283 16.580  170.698 4.4788 176.679 4.6996 0.000000       0.000000  
1 1 1 9   0  2  o 215.649 12.386 484.593 17.995  485.375 21.932  481.017 100.252 219.959 4.9913 211.340 24.265 -0.000000      0.000000  
1 1 1 9   0  3  o 196.892 3.0228 386.432 8.0679  402.441 19.580  375.212 13.722  200.263 4.8951 193.521 3.5480 -0.000000      0.000000  
1 1 1 9   0  4  o 159.690 2.7257 254.956 6.1294  276.281 13.033  236.022 11.572  165.975 3.9311 153.404 3.7767 -0.000000      0.000000  
1 1 1 9   0  5  o 63.507  2.4490 40.853  2.0352  41.314  3.3648  40.147  5.1503  64.096  2.6344 62.917  4.1293 -0.000000      0.000000  
1 1 1 9   0  6  o 83.219  3.6583 70.276  4.2433  69.803  9.0514  70.694  7.9882  82.873  5.5107 83.566  4.8129 0.000000       0.000000  
1 1 1 9   0  7  o 85.573  3.3177 73.373  3.5116  76.546  9.9718  71.649  5.4205  86.738  5.8011 84.408  3.2211 0.000000       0.000000  
1 1 1 9   0  8  o 23.800  1.7601 5.8050  0.5726  6.3509  1.3006  5.3757  1.0228  24.760  2.6816 22.840  2.2805 0.000000       0.000000  
1 1 1 9   0  9  o 11.381  2.5798 1.5811  0.3523  2.0694  0.8874  1.2595  0.5844  12.882  3.9495 9.8803  3.3202 -0.000000      0.000000  
1 1 1 9   0  10 o 119.847 3.3487 142.932 5.5366  127.829 9.6272  163.374 13.030  112.577 4.2894 127.117 5.1436 0.000000       0.000000  
1 1 1 9   0  11 o 208.182 3.8037 436.848 11.159  462.865 23.469  413.261 21.276  214.049 5.4900 202.315 5.2660 -0.000000      0.000000  
1 1 1 9   0  12 o 18.714  1.5966 3.4808  0.4034  4.7408  1.0020  2.6317  0.6752  21.362  2.3974 16.066  2.1092 -0.000000      0.000000  
1 1 1 9   0  13 o 25.203  1.9577 6.5697  0.6718  6.3779  1.2079  6.8100  1.5136  24.871  2.4729 25.535  3.0357 -0.000000      0.000000  
1 1 1 9   0  14 o 115.610 3.4054 135.604 5.4531  138.355 9.9405  132.262 12.080  117.071 4.2578 114.149 5.3159 -0.000000      0.000000  
1 1 1 9   0  15 o 87.204  3.4471 78.649  3.9526  83.602  6.7146  71.562  9.6088  90.962  3.7042 83.446  5.8145 -0.000000      0.000000  
1 1 1 9   0  16 o 31.644  1.6886 10.672  0.6656  12.135  1.1083  8.4729  1.6663  34.700  1.6044 28.588  2.9717 -0.000000      0.000000  
1 1 1 9   0  17 o 71.080  3.8461 50.860  3.1828  57.644  9.9799  47.684  4.6731  73.674  6.8850 68.486  3.4300 0.000000       0.000000  
1 1 1 9   0  18 o 13.225  2.0162 1.7337  0.2840  2.8833  0.9490  1.2427  0.4053  15.933  3.3895 10.517  2.1843 0.000000       0.000000  
1 1 1 9   0  19 o 72.564  6.3795 62.180  6.0794  69.180  11.366  54.130  13.071  78.656  7.3444 66.472  10.433 0.000000       0.000000  
1 1 1 9   0  20 o 11.424  3.6655 1.6888  0.7363  1.6888  0.7363  1.6888  0.7363  11.424  3.6655 11.424  3.6655 0.000000       0.000000  
1 1 1 9   0  21 o 8.6539  4.0076 1.1561  0.7610  1.1561  0.7610  1.1561  0.7610  8.6539  4.0076 8.6539  4.0076 -0.000000      0.000000  
1 1 1 9   0  22 o 13.608  4.2811 2.4808  1.0203  2.4808  1.0203  2.4808  1.0203  13.608  4.2811 13.608  4.2811 0.000000       0.000000  
1 1 1 9   0  23 o 6.8210  3.6655 0.7926  0.6811  0.7926  0.6811  0.7926  0.6811  6.8210  3.6655 6.8210  3.6655 0.000000       0.000000  
1 1 1 9   0  24 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 9   1  0  o 91.514  2.1284 83.700  2.6999  85.154  6.1390  82.559  4.8193  92.209  3.3289 90.818  2.6533 1.391060       4.256897  
1 1 1 9   1  1  o 122.084 2.6485 149.219 4.2105  149.798 10.995  148.859 6.8236  122.225 4.4979 121.943 2.7978 0.2814407      5.297083  
1 1 1 9   1  2  f 215.926 11.992 484.840 12.309  482.442 100.664 485.173 14.024  211.736 23.771 220.116 3.1857 -8.380569      23.98366  
1 1 1 9   1  3  o 108.274 2.2305 117.591 3.4039  112.751 7.0294  122.135 6.5998  106.103 3.3125 110.446 2.9878 -4.343002      4.460916  
1 1 1 9   1  4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 9   1  5  o 66.683  1.8025 44.160  1.6165  46.443  4.0181  42.622  2.7046  68.102  2.9501 65.264  2.0721 2.838394       3.605066  
1 1 1 9   1  6  o 83.096  2.1812 69.190  2.5632  68.656  5.1194  69.726  5.1335  82.774  3.0924 83.418  3.0770 -0.6437378     4.362411  
1 1 1 9   1  7  o 83.660  1.7952 69.763  2.0968  73.728  4.6981  66.566  3.7869  85.786  2.7383 81.534  2.3223 4.252090       3.590392  
1 1 1 9   1  8  o 67.329  2.0202 45.719  1.8985  48.630  3.5589  42.391  4.0693  69.658  2.5546 65.000  3.1302 4.658401       4.040320  
1 1 1 9   1  9  o 42.814  1.3290 18.377  0.8032  19.024  1.5732  17.702  1.6408  43.587  1.8047 42.040  1.9514 1.546772       2.658024  
1 1 1 9   1  10 o 40.784  1.4763 16.677  0.8507  17.553  1.7066  15.805  1.6964  41.856  2.0387 39.713  2.1358 2.143177       2.952631  
1 1 1 9   1  11 o 26.227  1.1236 6.8884  0.4161  6.8939  0.8060  6.8827  0.8601  26.239  1.5358 26.215  1.6404 0.2371788E-01  2.247110  
1 1 1 9   1  12 o 35.205  1.2900 12.443  0.6400  13.085  1.2468  11.767  1.3150  36.143  1.7249 34.267  1.9187 1.875988       2.580034  
1 1 1 9   1  13 o 53.987  1.3253 29.200  1.0117  28.560  1.9935  29.859  2.0543  53.387  1.8670 54.587  1.8816 -1.199894      2.650695  
1 1 1 9   1  14 o 101.013 1.7669 102.485 2.4819  102.974 4.4962  101.883 5.5397  101.323 2.2188 100.703 2.7505 0.6195221      3.533861  
1 1 1 9   1  15 o 78.643  2.1266 62.644  2.3284  66.096  4.3153  58.598  5.0571  81.071  2.6614 76.215  3.3176 4.855415       4.253206  
1 1 1 9   1  16 o 67.513  1.4631 45.745  1.3907  44.937  2.6232  46.657  2.9597  66.895  1.9607 68.131  2.1721 -1.235771      2.926146  
1 1 1 9   1  17 f 30.127  1.0598 9.1958  0.4434  8.2011  0.9525  10.062  0.8297  28.575  1.6666 31.678  1.3096 -3.103407      2.119590  
1 1 1 9   1  18 f 31.910  1.1532 10.259  0.5136  10.133  1.1278  10.364  0.9432  31.711  1.7783 32.109  1.4687 -0.3982544     2.306424  
1 1 1 9   1  19 o 10.959  1.7840 1.2775  0.2693  1.2228  0.5836  1.3245  0.5002  10.713  2.7182 11.204  2.3112 -0.4906940     3.567904  
1 1 1 9   1  20 o 13.706  2.6105 2.0900  0.5116  2.1906  0.8905  1.9543  1.2021  14.139  3.2201 13.272  4.1099 0.8678761      5.221090  
1 1 1 9   1  21 o 28.684  2.7416 9.2622  1.1069  9.3245  2.1105  9.1935  2.3277  28.974  3.6421 28.395  4.0988 0.5790520      5.483185  
1 1 1 9   1  22 o 9.8232  2.0492 1.0258  0.3311  0.4016  0.6215  1.7376  0.7085  7.2955  2.8837 12.351  2.9123 -5.055393      4.098489  
1 1 1 9   1  23 o 9.5899  2.3935 1.1388  0.4097  0.9571  0.9029  1.2898  0.7501  9.0716  3.5022 10.108  3.2634 -1.036566      4.787000  
1 1 1 9   1  24 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 9   2  0  f 157.952 2.3203 250.438 4.9964  246.075 11.768  253.657 8.6829  156.718 3.7545 159.186 2.7273 -2.467651      4.640501  
1 1 1 9   2  1  o 178.405 2.7095 319.553 6.6539  314.100 15.274  323.762 11.790  177.006 4.3146 179.803 3.2786 -2.796967      5.418911  
1 1 1 9   2  2  o 15.873  2.0720 2.3515  0.4269  3.8918  1.2055  1.5071  0.6609  19.715  3.0573 12.030  2.7974 7.685483       4.143942  
1 1 1 9   2  3  f 188.962 2.2242 357.208 5.8870  362.054 12.851  353.112 10.864  190.123 3.3796 187.801 2.8924 2.321915       4.448302  
1 1 1 9   2  4  o 69.170  2.5505 47.982  2.2554  47.806  6.0676  48.086  3.5896  69.034  4.3946 69.307  2.5897 -0.2725449     5.100903  
1 1 1 9   2  5  o 146.686 3.0269 214.306 5.7780  222.195 15.261  209.500 9.2985  148.750 5.1297 144.622 3.2148 4.128403       6.053841  
1 1 1 9   2  6  o 140.914 2.8573 199.295 5.6937  197.686 11.433  200.891 11.342  140.344 4.0733 141.485 4.0082 -1.141342      5.714670  
1 1 1 9   2  7  f 97.419  2.0795 94.358  2.1075  96.813  7.6134  93.419  2.9143  98.211  3.8761 96.626  1.5080 1.584938       4.159077  
1 1 1 9   2  8  o 71.631  2.0184 52.185  1.8857  48.263  4.7737  54.745  3.1169  69.328  3.4429 73.933  2.1079 -4.604576      4.036888  
1 1 1 9   2  9  o 119.930 1.8411 144.200 3.1170  145.296 6.4708  143.180 6.0140  120.358 2.6882 119.501 2.5163 0.8575974      3.682107  
1 1 1 9   2  10 o 86.052  1.7586 73.228  2.0128  69.239  3.2962  79.486  5.1695  83.131  1.9826 88.973  2.9051 -5.842613      3.517117  
1 1 1 9   2  11 o 133.201 1.9695 178.179 3.7100  179.380 7.4406  176.983 7.3997  133.649 2.7836 132.753 2.7870 0.8966370      3.939045  
1 1 1 9   2  12 o 52.110  1.3457 27.220  0.9912  26.348  1.9890  28.085  1.9758  51.277  1.9395 52.944  1.8660 -1.667793      2.691381  
1 1 1 9   2  13 o 75.386  1.7396 56.781  1.8347  59.988  4.0739  54.153  3.3380  77.294  2.6354 73.477  2.2714 3.816437       3.479145  
1 1 1 9   2  14 o 54.512  1.3256 29.776  1.0214  29.979  2.0866  29.582  2.0007  54.691  1.9076 54.332  1.8412 0.3588791      2.651223  
1 1 1 9   2  15 o 44.362  1.2033 19.736  0.7540  21.007  1.5193  18.484  1.4971  45.783  1.6592 42.941  1.7432 2.842136       2.406569  
1 1 1 9   2  16 o 63.649  1.3591 40.707  1.2138  40.264  2.6071  41.093  2.2711  63.305  2.0591 63.992  1.7745 -0.6870804     2.718241  
1 1 1 9   2  17 o 25.985  1.1877 6.7822  0.4361  6.8095  0.8929  6.7561  0.8525  26.033  1.7150 25.936  1.6434 0.9728432E-01  2.375307  
1 1 1 9   2  18 o 19.132  1.2522 3.6219  0.3295  4.1980  0.7937  3.2129  0.5635  20.394  1.9458 17.870  1.5766 2.524361       2.504357  
1 1 1 9   2  19 o 11.815  2.1273 1.4516  0.3421  1.2300  0.5666  1.7894  0.8637  10.747  2.6493 12.883  3.3290 -2.136492      4.254562  
1 1 1 9   2  20 o 23.588  2.3146 5.9385  0.7399  5.6555  1.7342  6.1490  1.2905  22.862  3.7929 24.314  2.6538 -1.451998      4.629103  
1 1 1 9   2  21 f 16.761  2.4692 3.0543  0.5743  1.8392  0.9860  4.7492  1.3753  12.664  3.6768 20.857  3.2970 -8.193377      4.938497  
1 1 1 9   2  22 o 21.273  3.4989 6.0561  1.0346  6.6031  1.9447  5.4341  2.2109  22.967  4.3906 19.580  5.4491 3.386536       6.997871  
1 1 1 9   2  23 o 8.4042  2.0768 0.7502  0.3217  0.2678  0.5951  1.3177  0.7001  6.5529  2.7321 10.255  3.1284 -3.702541      4.153514  
1 1 1 9   2  24 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 9   3  0  o 167.889 2.0378 282.040 4.8305  277.903 9.3134  286.499 10.036  166.616 2.7949 169.162 2.9662 -2.546158      4.075526  
1 1 1 9   3  1  o 59.569  1.7036 35.532  1.4340  36.661  2.8429  34.383  2.8936  60.526  2.3485 58.613  2.4684 1.912937       3.407108  
1 1 1 9   3  2  o 255.613 2.3795 654.087 8.5958  668.126 17.670  640.788 16.738  258.277 3.4207 252.950 3.3086 5.326309       4.759035  
1 1 1 9   3  3  o 66.693  1.4938 44.506  1.4088  43.389  2.7948  45.642  2.8405  65.849  2.1222 67.537  2.1029 -1.688362      2.987639  
1 1 1 9   3  4  o 96.540  1.6557 93.277  2.2519  93.172  4.2875  93.393  4.7433  96.487  2.2218 96.593  2.4553 -0.1053696     3.311323  
1 1 1 9   3  5  o 10.819  1.6103 1.3059  0.2338  0.6393  0.5748  1.7629  0.3941  8.3621  2.8582 13.275  1.4843 -4.913156      3.220634  
1 1 1 9   3  6  o 91.395  2.3646 83.673  2.9602  84.248  6.9435  83.246  5.1601  91.635  3.7887 91.155  2.8304 0.4800262      4.729199  
1 1 1 9   3  7  o 124.196 2.2329 155.122 3.8820  148.369 8.3241  161.024 7.2747  121.627 3.4220 126.764 2.8694 -5.136215      4.465770  
1 1 1 9   3  8  o 111.815 2.1109 124.946 3.1488  127.909 7.8944  122.980 5.2380  112.846 3.4978 110.784 2.3641 2.062363       4.221813  
1 1 1 9   3  9  o 166.662 3.1552 279.409 6.8856  282.856 17.828  277.240 11.218  167.208 5.3311 166.116 3.3767 1.092041       6.310493  
1 1 1 9   3  10 o 36.878  1.6442 13.819  0.8014  12.762  1.9767  14.539  1.3478  35.655  2.7721 38.101  1.7688 -2.445995      3.288299  
1 1 1 9   3  11 o 9.6787  1.2540 0.9652  0.1659  1.2756  0.3456  0.6790  0.3189  11.287  1.5311 8.0706  1.9863 3.216200       2.507925  
1 1 1 9   3  12 o 69.562  1.9458 48.281  1.8869  51.761  4.2680  45.524  3.3822  71.769  2.9734 67.354  2.5108 4.415100       3.891689  
1 1 1 9   3  13 o 92.691  2.0969 86.375  2.7475  85.943  5.5802  86.793  5.4124  92.454  3.0178 92.927  2.9122 -0.4731064     4.193793  
1 1 1 9   3  14 o 115.762 2.4900 132.702 3.8548  123.167 6.3329  147.534 9.8512  110.694 2.8605 120.830 4.0765 -10.13540      4.979999  
1 1 1 9   3  15 o 13.640  1.2227 1.8130  0.2296  2.5075  0.5512  1.3174  0.3934  15.816  1.7426 11.464  1.7157 4.351740       2.445478  
1 1 1 9   3  16 o 59.661  1.3388 35.740  1.1296  35.540  2.2594  35.940  2.2588  59.493  1.8989 59.829  1.8877 -0.3360481     2.677580  
1 1 1 9   3  17 o 65.240  2.3558 43.217  2.1523  41.659  3.9425  45.091  4.7400  64.036  3.0783 66.444  3.5669 -2.407776      4.711559  
1 1 1 9   3  18 o 32.120  1.2837 10.278  0.5731  11.599  1.3258  9.2726  1.0095  33.895  1.9558 30.345  1.6633 3.549366       2.567473  
1 1 1 9   3  19 o 48.240  3.4656 25.399  2.3399  29.722  4.7392  21.182  4.6221  52.614  4.5037 43.866  5.2685 8.748260       6.931114  
1 1 1 9   3  20 o 18.940  3.0150 4.0048  0.7853  2.7311  1.3778  5.6930  1.8263  15.439  4.3034 22.442  4.2239 -7.003129      6.029966  
1 1 1 9   3  21 o 26.812  3.0025 8.3364  1.0790  8.2345  1.9164  8.4678  2.4692  27.289  3.5113 26.335  4.8714 0.9535999      6.005009  
1 1 1 9   3  22 o 17.352  2.4293 3.5205  0.5729  3.8299  1.2263  3.2492  1.0752  18.012  3.5298 16.692  3.3386 1.320206       4.858572  
1 1 1 9   3  23 f 9.0854  2.2197 0.9731  0.3681  1.3395  0.6815  0.5426  0.8005  10.355  3.0723 7.8158  3.2045 2.539219       4.439339  
1 1 1 9   3  24 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 9   4  0  o 108.425 1.8905 117.660 2.8944  118.111 5.9858  117.238 5.6044  108.623 2.7553 108.227 2.5892 0.3957214      3.780935  
1 1 1 9   4  1  o 57.076  2.1179 32.450  1.6570  33.770  3.9202  31.483  2.8703  58.067  3.3755 56.085  2.5588 1.981960       4.235781  
1 1 1 9   4  2  o 167.332 2.1027 280.329 4.9747  279.444 9.8169  281.239 10.086  167.066 2.9380 167.597 3.0089 -0.5308838     4.205418  
1 1 1 9   4  3  o 206.357 2.1753 426.380 6.3463  431.080 12.911  421.836 12.481  207.472 3.1116 205.242 3.0406 2.229904       4.350526  
1 1 1 9   4  4  o 212.406 2.1431 452.215 6.4169  460.540 12.350  443.211 13.357  214.458 2.8794 210.354 3.1749 4.103958       4.286108  
1 1 1 9   4  5  o 172.794 2.1823 299.059 5.3327  299.491 10.611  298.623 10.721  172.921 3.0680 172.667 3.1045 0.2538300      4.364699  
1 1 1 9   4  6  o 137.626 1.9615 189.728 3.8171  193.860 7.7387  185.706 7.5323  139.104 2.7816 136.149 2.7662 2.955643       3.922920  
1 1 1 9   4  7  o 215.577 2.0344 465.768 6.2017  469.547 12.341  461.951 12.466  216.460 2.8507 214.694 2.9032 1.766663       4.068849  
1 1 1 9   4  8  o 116.985 2.2798 136.938 3.5349  139.633 8.9679  135.184 5.8350  117.842 3.8050 116.129 2.5123 1.712852       4.559597  
1 1 1 9   4  9  o 85.038  2.9732 72.929  3.5682  69.607  7.2675  76.134  7.0099  83.108  4.3723 86.968  4.0301 -3.859726      5.946365  
1 1 1 9   4  10 o 237.591 3.1133 569.586 10.450  536.503 20.208  605.015 21.640  230.464 4.3842 244.717 4.4215 -14.25243      6.226679  
1 1 1 9   4  11 o 110.775 2.1802 123.082 3.2658  121.821 5.5552  124.882 7.9246  110.182 2.5209 111.368 3.5578 -1.185593      4.360418  
1 1 1 9   4  12 o 22.343  1.3495 5.0368  0.4210  4.5644  0.8920  5.4592  0.7974  21.339  2.0900 23.346  1.7077 -2.007305      2.698984  
1 1 1 9   4  13 o 89.630  2.1108 81.158  2.6141  77.555  5.8723  84.049  4.7115  87.767  3.3454 91.494  2.5748 -3.726830      4.221504  
1 1 1 9   4  14 o 87.889  1.8958 78.452  2.2587  82.999  3.9523  72.388  5.2712  90.964  2.1725 84.814  3.1075 6.149704       3.791612  
1 1 1 9   4  15 o 43.801  1.2025 19.343  0.7363  17.773  1.5621  20.742  1.3927  42.101  1.8553 45.501  1.5304 -3.400021      2.404994  
1 1 1 9   4  16 f 79.681  1.5200 63.771  1.7112  66.942  3.5426  60.808  3.3100  81.591  2.1710 77.772  2.1281 3.819450       3.040013  
1 1 1 9   4  17 o 77.393  1.9713 60.515  2.1410  57.894  3.9474  63.622  4.6788  75.633  2.6095 79.153  2.9555 -3.519783      3.942675  
1 1 1 9   4  18 o 33.814  1.2147 11.560  0.5778  10.736  1.1916  12.334  1.1216  32.625  1.8262 35.003  1.6021 -2.378590      2.429319  
1 1 1 9   4  19 o 38.383  1.6446 15.162  0.8759  16.416  1.6285  13.703  1.8951  40.207  2.0252 36.559  2.5918 3.648621       3.289198  
1 1 1 9   4  20 f 10.125  2.2575 1.0777  0.3539  1.1651  0.8304  1.0127  0.6167  10.514  3.4355 9.7373  2.9295 0.7763557      4.514941  
1 1 1 9   4  21 o 16.480  2.9393 3.2553  0.6916  2.7264  1.4508  3.7372  1.3215  14.987  4.4900 17.972  3.7945 -2.984097      5.878574  
1 1 1 9   4  22 o 11.549  2.0677 1.5481  0.3531  2.1123  0.6991  0.9723  0.7134  13.738  2.6387 9.3604  3.1842 4.377872       4.135443  
1 1 1 9   4  23 o 7.6333  1.9998 0.6132  0.2945  0.8040  0.5573  0.3993  0.6244  8.2777  2.8144 6.9890  2.8419 1.288660       3.999698  
1 1 1 9   4  24 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 9   5  0  o 239.182 2.2326 572.155 7.5272  558.303 14.283  587.589 15.914  236.139 3.0242 242.226 3.2850 -6.087524      4.465110  
1 1 1 9   5  1  o 132.653 1.9659 175.931 3.6796  181.794 7.7292  170.604 7.0232  134.755 2.8679 130.551 2.6898 4.204147       3.931886  
1 1 1 9   5  2  o 64.563  2.2100 41.881  1.9913  40.203  4.3307  43.309  3.6864  63.353  3.4179 65.773  2.8024 -2.419792      4.419933  
1 1 1 9   5  3  o 58.015  2.0406 33.413  1.6183  35.622  3.8844  31.835  2.7741  59.634  3.2569 56.396  2.4595 3.238422       4.081198  
1 1 1 9   5  4  o 117.840 2.1079 139.300 3.4647  141.628 6.3605  136.515 7.6101  118.940 2.6738 116.741 3.2594 2.199097       4.215799  
1 1 1 9   5  5  o 52.240  2.0551 27.325  1.5148  30.232  3.1195  24.580  2.9448  54.943  2.8388 49.538  2.9723 5.405720       4.110157  
1 1 1 9   5  6  o 178.484 2.2134 319.376 5.5766  320.654 10.790  318.010 11.542  178.869 3.0161 178.100 3.2403 0.7693481      4.426773  
1 1 1 9   5  7  o 6.7868  1.5202 0.3854  0.1683  0.1133  0.2810  0.7917  0.4197  4.8309  1.9298 8.7427  2.3494 -3.911808      3.040376  
1 1 1 9   5  8  o 97.666  1.9012 94.255  2.3904  101.371 6.5090  90.126  3.7778  100.473 3.2392 94.859  1.9913 5.613289       3.802320  
1 1 1 9   5  9  o 108.212 2.7031 117.792 4.0827  117.849 7.4704  117.724 9.0029  108.299 3.4490 108.124 4.1632 0.1750946      5.406287  
1 1 1 9   5  10 o 60.905  1.4808 37.217  1.2704  37.878  2.4317  36.495  2.6602  61.479  1.9776 60.331  2.2046 1.148548       2.961667  
1 1 1 9   5  11 o 35.121  1.3650 12.422  0.6721  13.349  1.2872  11.409  1.4064  36.506  1.7630 33.737  2.0844 2.768299       2.729991  
1 1 1 9   5  12 o 40.581  1.4039 16.650  0.7908  15.057  1.7131  18.016  1.4687  38.752  2.2104 42.411  1.7316 -3.658680      2.807884  
1 1 1 9   5  13 o 85.083  2.0648 72.660  2.4509  73.957  5.4465  71.599  4.4560  85.732  3.1765 84.435  2.6387 1.296890       4.129507  
1 1 1 9   5  14 o 101.430 2.7310 104.097 3.8772  106.101 7.2134  101.769 8.3830  102.574 3.5162 100.285 4.1796 2.288666       5.461902  
1 1 1 9   5  15 o 28.966  1.1682 8.4516  0.4684  8.0333  1.0449  8.7913  0.8488  28.305  1.8458 29.626  1.4326 -1.321062      2.336477  
1 1 1 9   5  16 o 38.190  1.1466 14.627  0.6143  14.697  1.3271  14.567  1.1438  38.265  1.7340 38.114  1.5005 0.1514435      2.293130  
1 1 1 9   5  17 o 43.424  1.9106 19.062  1.1703  17.604  2.2177  20.691  2.4779  41.680  2.6604 45.168  2.7429 -3.487831      3.821166  
1 1 1 9   5  18 o 32.969  1.2696 10.809  0.5743  12.091  1.3817  9.8975  0.9829  34.584  1.9976 31.355  1.5674 3.229137       2.539151  
1 1 1 9   5  19 o 10.540  1.2637 1.1572  0.1811  1.3723  0.3569  0.9354  0.3678  11.660  1.5302 9.4189  2.0115 2.241290       2.527367  
1 1 1 9   5  20 o 22.336  2.0189 5.0713  0.5761  4.5716  0.8937  5.9779  1.6214  21.085  2.1192 23.588  3.4369 -2.502651      4.037733  
1 1 1 9   5  21 f 9.4565  2.4208 0.8703  0.4075  0.6756  0.7083  1.1340  0.9593  8.5229  3.1468 10.390  3.6795 -1.867262      4.841578  
1 1 1 9   5  22 o 20.172  2.0290 4.5201  0.5555  3.3471  1.0046  5.9713  1.2429  17.040  3.0587 23.304  2.6666 -6.264122      4.057904  
1 1 1 9   5  23 o 7.3317  2.0913 0.4520  0.2989  0.2006  0.4578  0.9250  0.8613  5.8123  2.4081 8.8510  3.4199 -3.038748      4.182656  
1 1 1 9   5  24 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 9   6  0  o 189.321 2.2003 360.785 5.7363  344.410 13.017  373.685 10.256  185.426 3.5101 193.216 2.6539 -7.789948      4.400505  
1 1 1 9   6  1  o 22.501  2.5189 0.0000  0.0000  ?       ?       5.0676  1.1336  ?       ?      22.501  2.5189 ?              ?         
1 1 1 9   6  2  o 261.193 2.3519 683.365 8.6748  683.106 16.820  683.642 17.914  261.156 3.2203 261.231 3.4288 -0.7479858E-01 4.703883  
1 1 1 9   6  3  o 52.579  2.1258 27.683  1.5803  28.712  3.2008  26.680  3.1213  53.545  2.9889 51.614  3.0237 1.930630       4.251616  
1 1 1 9   6  4  o 131.436 1.9398 171.803 3.3746  178.515 8.6395  167.501 5.5377  133.498 3.2358 129.375 2.1402 4.123077       3.879539  
1 1 1 9   6  5  o 73.386  2.2225 53.863  2.2920  52.411  4.2689  55.546  4.9492  72.330  2.9510 74.443  3.3241 -2.113564      4.445022  
1 1 1 9   6  6  o 179.104 2.0018 321.120 5.0592  328.882 10.595  314.025 9.6830  181.162 2.9241 177.046 2.7346 4.116180       4.003595  
1 1 1 9   6  7  o 195.718 1.9840 383.637 5.4762  391.625 11.517  376.396 10.440  197.640 2.9137 193.796 2.6937 3.844681       3.968055  
1 1 1 9   6  8  o 50.026  1.7776 25.099  1.2570  25.582  2.4887  24.606  2.5398  50.515  2.4633 49.537  2.5636 0.9783516      3.555265  
1 1 1 9   6  9  o 34.898  1.2278 12.193  0.6058  12.591  1.2229  11.803  1.2005  35.462  1.7243 34.334  1.7483 1.127789       2.455568  
1 1 1 9   6  10 o 36.094  1.2362 13.040  0.6273  12.886  1.1760  13.216  1.3444  35.870  1.6393 36.319  1.8508 -0.4490929     2.472408  
1 1 1 9   6  11 o 84.084  1.8035 70.336  1.9310  68.618  3.0361  73.337  5.3051  82.759  1.8343 85.409  3.1057 -2.650414      3.606918  
1 1 1 9   6  12 o 72.971  1.5956 53.315  1.6430  55.426  3.4502  51.396  3.1369  74.342  2.3205 71.600  2.1906 2.742668       3.191108  
1 1 1 9   6  13 o 67.319  1.6928 45.709  1.5942  42.469  3.3873  48.590  3.0115  65.032  2.6043 69.606  2.1633 -4.573776      3.385603  
1 1 1 9   6  14 o 64.506  1.5148 41.731  1.3752  42.016  2.9220  41.477  2.5979  64.703  2.2580 64.310  2.0198 0.3931046      3.029548  
1 1 1 9   6  15 o 58.164  1.5991 34.222  1.2536  32.502  2.9966  35.459  2.1552  56.856  2.6353 59.471  1.8120 -2.615013      3.198123  
1 1 1 9   6  16 o 63.919  1.8097 41.188  1.6125  41.344  3.5778  41.060  2.9355  63.978  2.7961 63.861  2.2983 0.1165466      3.619476  
1 1 1 9   6  17 o 79.066  1.9045 63.413  2.1296  63.558  4.2710  63.269  4.2473  79.154  2.6979 78.978  2.6889 0.1763840      3.809087  
1 1 1 9   6  18 o 40.986  1.6959 16.871  0.9355  15.948  1.5599  18.254  2.3372  39.713  1.9639 42.259  2.7654 -2.545826      3.391784  
1 1 1 9   6  19 o 30.903  1.9312 9.9500  0.8269  10.820  1.5367  8.9363  1.7902  32.501  2.3641 29.305  3.0544 3.196484       3.862385  
1 1 1 9   6  20 o 19.005  1.2634 3.6117  0.3332  4.6818  0.7786  2.8110  0.5826  21.409  1.8184 16.601  1.7546 4.808092       2.526874  
1 1 1 9   6  21 o 10.232  2.3342 1.1500  0.3844  1.1103  0.7976  1.1868  0.7420  10.116  3.3669 10.348  3.2338 -0.2314692     4.668324  
1 1 1 9   6  22 o 6.6863  1.8194 0.3703  0.2364  0.2730  0.4108  0.5020  0.5566  6.0147  2.3541 7.3580  2.7746 -1.343327      3.638725  
1 1 1 9   6  23 o 9.2337  2.3742 1.0724  0.3997  1.1079  0.8708  1.0423  0.7388  9.3429  3.4813 9.1246  3.2293 0.2183018      4.748437  
1 1 1 9   6  24 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 9   7  0  o 311.306 1.7393 969.988 7.6570  965.376 15.349  974.579 15.279  310.566 2.4711 312.046 2.4482 -1.479462      3.478546  
1 1 1 9   7  1  o 64.268  1.4965 41.423  1.3551  39.124  2.7864  43.599  2.6380  62.526  2.2282 66.010  1.9982 -3.484009      2.992906  
1 1 1 9   7  2  o 106.174 1.8663 112.515 2.7773  117.214 6.0950  108.581 5.1021  108.196 2.8166 104.152 2.4494 4.044228       3.732681  
1 1 1 9   7  3  o 221.792 2.4064 493.171 7.4048  495.884 13.334  489.783 16.653  222.525 2.9960 221.060 3.7666 1.465073       4.812826  
1 1 1 9   7  4  o 173.350 2.2718 301.135 5.5594  297.983 11.476  304.097 10.783  172.459 3.3271 174.241 3.0943 -1.782425      4.543653  
1 1 1 9   7  5  o 141.279 1.9112 199.911 3.8128  199.024 7.3808  200.860 7.8870  140.962 2.6180 141.596 2.7851 -0.6338043     3.822372  
1 1 1 9   7  6  o 49.398  1.7330 24.560  1.1944  25.847  2.2247  23.068  2.5789  50.810  2.1892 47.986  2.6872 2.824162       3.466055  
1 1 1 9   7  7  o 43.446  1.3801 18.909  0.8471  18.506  1.7255  19.298  1.6640  42.989  2.0069 43.903  1.8951 -0.9137650     2.760254  
1 1 1 9   7  8  o 65.924  1.9159 43.543  1.7843  45.998  3.6977  41.253  3.4483  67.716  2.7303 64.131  2.6885 3.585182       3.831733  
1 1 1 9   7  9  o 119.391 2.0705 143.440 3.3336  145.199 5.6872  140.948 8.0551  120.354 2.3627 118.427 3.4009 1.926796       4.141051  
1 1 1 9   7  10 o 53.351  1.5025 28.734  1.0833  29.723  1.8691  27.370  2.5769  54.473  1.7156 52.228  2.4670 2.245907       3.004920  
1 1 1 9   7  11 o 49.988  1.5120 24.767  0.9858  23.838  1.5832  26.299  2.6124  48.788  1.6226 51.189  2.5518 -2.400475      3.023947  
1 1 1 9   7  12 o 49.799  1.2872 24.817  0.9056  25.921  1.8762  23.787  1.7505  50.867  1.8442 48.730  1.7961 2.136726       2.574349  
1 1 1 9   7  13 o 55.129  1.3533 30.489  1.0490  30.946  1.9862  29.978  2.2233  55.575  1.7870 54.683  2.0329 0.8920326      2.706663  
1 1 1 9   7  14 o 76.065  1.9673 58.101  2.0915  59.155  4.6142  57.228  3.8255  76.658  3.0096 75.472  2.5344 1.186401       3.934559  
1 1 1 9   7  15 f 66.903  1.4604 44.880  1.3808  46.802  2.8398  43.060  2.6877  68.295  2.0791 65.511  2.0513 2.784103       2.920700  
1 1 1 9   7  16 o 143.492 3.3678 212.507 6.7916  206.455 14.347  217.948 12.897  141.258 5.0782 145.725 4.4250 -4.467514      6.735667  
1 1 1 9   7  17 o 42.921  1.5581 18.823  0.8608  17.715  2.2417  19.514  1.3973  41.782  2.6826 44.061  1.5857 -2.278667      3.116246  
1 1 1 9   7  18 o 57.613  2.2512 34.242  1.8326  32.331  3.6395  36.180  3.6912  55.955  3.2522 59.271  3.1138 -3.315685      4.502474  
1 1 1 9   7  19 o 25.345  1.4530 6.5215  0.5181  6.0485  0.9626  7.0727  1.1221  24.373  1.9748 26.317  2.1318 -1.943975      2.905954  
1 1 1 9   7  20 f 10.675  1.4933 1.1856  0.2123  1.0100  0.3648  1.4301  0.5079  9.7700  1.9358 11.579  2.2744 -1.809359      2.986627  
1 1 1 9   7  21 o 21.633  2.6878 5.2895  0.7958  4.2962  1.4103  6.5759  1.8265  19.219  3.8044 24.047  3.7979 -4.827625      5.375630  
1 1 1 9   7  22 o 8.0529  1.9756 0.6435  0.2613  0.3771  0.4219  1.0769  0.6864  6.4685  2.4205 9.6372  3.1229 -3.168743      3.951113  
1 1 1 9   7  23 f 18.524  2.1408 3.8173  0.7931  3.8173  0.7931  ?       ?       18.524  2.1408 ?       ?      ?              ?         
1 1 1 9   8  0  o 174.328 2.2708 304.410 5.5982  301.732 11.215  307.079 11.178  173.561 3.2309 175.095 3.1919 -1.534653      4.541678  
1 1 1 9   8  1  o 216.451 2.6537 471.111 7.7839  460.412 18.567  478.834 13.403  214.246 4.3332 218.656 3.0648 -4.410141      5.307468  
1 1 1 9   8  2  o 204.624 2.2125 419.347 6.4021  416.394 12.684  422.357 12.927  203.899 3.1103 205.350 3.1476 -1.450989      4.425081  
1 1 1 9   8  3  o 57.702  2.2555 33.366  1.8162  33.175  4.0018  33.525  3.3256  57.542  3.4773 57.863  2.8737 -0.3203926     4.511051  
1 1 1 9   8  4  o 44.476  2.8198 20.006  1.7493  17.845  3.6956  21.948  3.3214  42.162  4.3826 46.789  3.5494 -4.627441      5.639620  
1 1 1 9   8  5  o 34.732  1.4940 11.998  0.7238  11.286  1.2994  12.894  1.6342  33.579  1.9348 35.885  2.2770 -2.306095      2.988053  
1 1 1 9   8  6  o 22.030  1.1683 4.8699  0.3626  5.2961  0.7190  4.4364  0.7315  23.006  1.5627 21.054  1.7371 1.951487       2.336581  
1 1 1 9   8  7  o 78.468  1.9329 61.262  1.8701  63.374  5.3957  60.142  2.8620  79.435  3.3963 77.501  1.8464 1.933556       3.865775  
1 1 1 9   8  8  o 121.996 1.8621 148.863 3.1737  153.584 7.0427  144.990 5.7772  123.723 2.8462 120.269 2.4018 3.453751       3.724138  
1 1 1 9   8  9  o 70.030  1.8517 49.271  1.8293  51.211  3.5719  47.235  3.7498  71.455  2.4994 68.605  2.7329 2.849953       3.703479  
1 1 1 9   8  10 o 18.744  1.2469 3.2693  0.3042  2.4802  0.4675  4.7403  0.8714  15.739  1.4850 21.748  2.0034 -6.009109      2.493745  
1 1 1 9   8  11 o 33.251  1.2922 11.077  0.6075  10.790  1.2071  11.368  1.2232  32.817  1.8391 33.686  1.8156 -0.8688965     2.584343  
1 1 1 9   8  12 f 16.023  1.2514 2.5508  0.2811  2.2918  0.5108  2.8679  0.6252  15.127  1.6883 16.919  1.8476 -1.792177      2.502789  
1 1 1 9   8  13 o 70.981  1.9806 50.701  1.9539  51.386  3.5462  49.860  4.3517  71.552  2.4781 70.410  3.0903 1.141830       3.961138  
1 1 1 9   8  14 o 19.706  1.4810 3.8883  0.3859  3.9337  0.9813  3.8588  0.6359  19.788  2.4797 19.624  1.6201 0.1633759      2.962022  
1 1 1 9   8  15 o 15.810  1.3258 2.4934  0.2923  2.6487  0.6584  2.3694  0.5258  16.246  2.0263 15.373  1.7102 0.8726234      2.651577  
1 1 1 9   8  16 o 20.887  1.9546 4.9396  0.4861  2.3875  1.0394  7.1820  0.9132  15.029  3.5167 26.745  1.7072 -11.71629      3.909177  
1 1 1 9   8  17 o 49.957  1.5759 25.245  1.0966  24.936  2.4259  25.501  2.0012  49.624  2.4443 50.289  1.9897 -0.6647415     3.151759  
1 1 1 9   8  18 o 33.640  1.3767 11.450  0.6543  11.224  1.2686  11.691  1.3513  33.307  1.9043 33.974  1.9887 -0.6675873     2.753450  
1 1 1 9   8  19 o 27.009  1.3284 7.4404  0.5047  6.8216  1.0334  8.0311  0.9865  25.879  1.9965 28.138  1.7529 -2.259447      2.656834  
1 1 1 9   8  20 o 29.546  1.3111 8.9324  0.5477  9.2604  1.1055  8.6104  1.0854  30.089  1.8371 29.002  1.8712 1.087292       2.622283  
1 1 1 9   8  21 o 26.788  3.1989 8.7120  1.1722  7.1365  2.2649  10.402  2.4296  23.723  4.9370 29.852  4.0693 -6.129602      6.397846  
1 1 1 9   8  22 o 8.2880  1.8859 0.7662  0.2520  0.6937  0.5133  0.8361  0.4950  7.9822  2.7011 8.5938  2.6325 -0.6115117     3.771750  
1 1 1 9   8  23 o 7.5564  2.9145 0.6148  0.6250  0.6148  0.6250  ?       ?       7.5564  2.9145 ?       ?      ?              ?         
1 1 1 9   9  0  o 67.445  1.4422 45.791  1.3503  42.940  2.9683  48.171  2.4772  65.502  2.2658 69.387  1.7851 -3.885559      2.884490  
1 1 1 9   9  1  o 142.398 2.0682 203.050 4.1649  202.817 8.3537  203.283 8.3060  142.316 2.9349 142.480 2.9148 -0.1646881     4.136399  
1 1 1 9   9  2  o 236.821 2.0910 561.281 6.9880  570.540 14.599  552.780 13.404  238.681 3.0584 234.960 2.8523 3.721375       4.182025  
1 1 1 9   9  3  o 49.802  2.1205 24.928  1.4826  26.244  2.8295  23.479  3.1147  51.193  2.7635 48.410  3.2171 2.783920       4.241072  
1 1 1 9   9  4  o 109.215 1.7743 119.439 2.7384  120.215 5.6116  118.700 5.3484  109.557 2.5610 108.872 2.4563 0.6854553      3.548542  
1 1 1 9   9  5  o 226.464 2.0318 513.942 6.5047  516.448 12.827  511.364 13.197  227.032 2.8249 225.897 2.9210 1.135635       4.063550  
1 1 1 9   9  6  o 84.796  2.2121 70.487  2.3938  66.017  3.7288  78.504  6.6862  81.184  2.2965 88.407  3.7815 -7.222954      4.424163  
1 1 1 9   9  7  o 90.884  1.8368 82.783  2.3540  83.838  4.9434  81.824  4.4941  91.426  2.7035 90.342  2.4873 1.083702       3.673620  
1 1 1 9   9  8  o 74.031  1.8637 55.139  1.8365  55.871  3.0745  54.053  4.5607  74.684  2.0583 73.378  3.1076 1.305374       3.727489  
1 1 1 9   9  9  o 29.658  1.0267 8.8466  0.4255  9.3098  0.7971  8.3161  0.9129  30.498  1.3068 28.818  1.5839 1.679741       2.053414  
1 1 1 9   9  10 o 26.505  1.2889 7.0458  0.4819  7.2508  0.9357  6.8282  0.9936  26.905  1.7388 26.105  1.9030 0.8001175      2.577790  
1 1 1 9   9  11 o 118.339 1.7419 140.419 2.8252  139.865 4.9327  141.161 6.6123  118.122 2.0880 118.556 2.7887 -0.4341202     3.483727  
1 1 1 9   9  12 o 82.944  1.5701 69.126  1.8016  67.897  4.0738  70.101  3.2299  82.252  2.4764 83.635  1.9310 -1.383102      3.140260  
1 1 1 9   9  13 o 123.022 2.3384 152.091 3.9978  149.974 7.1875  154.745 9.0084  122.143 2.9422 123.901 3.6353 -1.757278      4.676797  
1 1 1 9   9  14 o 105.532 2.3648 112.238 3.5240  109.009 6.7789  115.734 7.3394  103.975 3.2599 107.088 3.4268 -3.112625      4.729666  
1 1 1 9   9  15 o 75.348  1.7049 57.056  1.8154  60.127  3.7297  54.145  3.5371  77.321  2.4118 73.374  2.4103 3.947090       3.409750  
1 1 1 9   9  16 o 75.599  4.0617 60.037  2.7454  59.231  11.493  60.289  3.6071  73.850  7.7816 77.348  2.3317 -3.498016      8.123442  
1 1 1 9   9  17 o 37.320  1.6025 14.103  0.8420  14.462  1.6127  13.711  1.7619  37.841  2.1309 36.798  2.3941 1.043522       3.205019  
1 1 1 9   9  18 o 20.955  1.5487 4.4764  0.4568  4.0981  0.9301  4.8414  0.8977  20.063  2.3180 21.848  2.0543 -1.785395      3.097331  
1 1 1 9   9  19 o 13.578  1.8039 1.9580  0.3339  1.6239  0.7041  2.2594  0.6351  12.276  2.9089 14.880  2.1342 -2.604004      3.607866  
1 1 1 9   9  20 o 12.900  1.3118 1.7010  0.2373  1.7494  0.5173  1.6600  0.4383  13.047  1.9823 12.752  1.7187 0.2950802      2.623595  
1 1 1 9   9  21 o 16.954  1.6895 2.8139  0.3678  4.1963  1.0848  2.1048  0.5564  19.692  2.7544 14.216  1.9571 5.475837       3.378908  
1 1 1 9   9  22 o 13.177  2.5959 2.2205  0.4995  2.2617  0.8946  2.1684  1.1312  13.574  3.3185 12.780  3.9927 0.7949228      5.191750  
1 1 1 9   9  23 o 7.4988  3.0317 0.5761  0.7054  0.5761  0.7054  ?       ?       7.4988  3.0317 ?       ?      ?              ?         
1 1 1 9   10 0  o 107.496 2.0177 115.631 3.0585  117.350 6.4277  114.071 5.8350  108.252 2.9689 106.741 2.7333 1.511780       4.035454  
1 1 1 9   10 1  o 50.453  2.1385 25.344  1.5167  23.061  2.7978  28.047  3.3124  47.989  2.9151 52.917  3.1298 -4.928112      4.277054  
1 1 1 9   10 2  o 125.006 1.9398 156.488 3.4290  158.287 6.8481  154.684 6.8680  125.727 2.7234 124.285 2.7630 1.441902       3.879575  
1 1 1 9   10 3  o 36.971  1.4890 13.682  0.7755  13.685  1.4767  13.680  1.6333  36.977  1.9969 36.966  2.2092 0.1095200E-01  2.977952  
1 1 1 9   10 4  o 119.653 1.3949 143.348 2.3575  144.959 4.6057  141.660 4.8298  120.345 1.9135 118.961 2.0300 1.384140       2.789721  
1 1 1 9   10 5  o 86.326  1.6686 74.680  2.0336  76.138  3.9650  73.145  4.1750  87.197  2.2736 85.456  2.4427 1.740250       3.337104  
1 1 1 9   10 6  f 209.220 1.9941 438.777 5.8970  450.077 12.100  428.034 11.503  211.839 2.8559 206.602 2.7839 5.237350       3.988256  
1 1 1 9   10 7  o 95.878  1.5644 92.426  1.9785  93.583  3.2724  90.658  5.0039  96.680  1.6924 95.077  2.6315 1.603798       3.128754  
1 1 1 9   10 8  o 96.153  2.0800 92.049  2.7402  97.911  6.5321  87.814  4.7203  98.723  3.3083 93.584  2.5219 5.139267       4.159948  
1 1 1 9   10 9  o 39.400  1.0583 15.521  0.5788  15.341  1.0380  15.746  1.3085  39.149  1.3257 39.651  1.6500 -0.5026932     2.116636  
1 1 1 9   10 10 o 109.647 1.1842 120.334 1.8253  119.207 3.4225  121.623 3.9112  109.108 1.5684 110.187 1.7748 -1.079277      2.368495  
1 1 1 9   10 11 o 60.177  1.7067 36.648  1.4220  39.383  2.6158  33.391  3.1158  62.683  2.0866 57.672  2.7013 5.010651       3.413345  
1 1 1 9   10 12 o 96.374  1.5047 93.477  1.9101  91.564  4.8416  94.723  3.1546  95.501  2.5349 97.247  1.6219 -1.746605      3.009351  
1 1 1 9   10 13 o 166.874 2.0747 280.217 4.8223  281.899 8.7843  278.171 10.692  167.523 2.6218 166.225 3.2161 1.298264       4.149343  
1 1 1 9   10 14 o 138.426 2.5327 192.605 4.9185  207.232 10.823  180.421 9.0155  143.138 3.7807 133.713 3.3712 9.424774       5.065456  
1 1 1 9   10 15 o 49.305  1.3272 24.442  0.9104  24.773  1.6570  24.040  2.0207  49.696  1.6672 48.915  2.0655 0.7805176      2.654404  
1 1 1 9   10 16 o 27.557  1.2523 7.7888  0.4729  5.6120  0.9480  9.9555  0.9437  23.616  2.0071 31.498  1.4980 -7.881491      2.504535  
1 1 1 9   10 17 o 63.477  2.0761 40.998  1.7834  40.475  3.0389  41.740  4.3167  63.195  2.4044 63.760  3.3851 -0.5642014     4.152114  
1 1 1 9   10 18 o 35.361  1.6408 12.759  0.8184  13.665  1.6243  11.840  1.6494  36.656  2.2156 34.066  2.4209 2.590103       3.281672  
1 1 1 9   10 19 f 32.117  1.4573 10.490  0.6599  11.422  1.4049  9.6648  1.2443  33.445  2.1003 30.789  2.0208 2.656727       2.914579  
1 1 1 9   10 20 o 8.4991  1.5604 0.7785  0.1909  0.9064  0.3692  0.6416  0.3954  9.2015  2.0583 7.7967  2.3457 1.404790       3.120718  
1 1 1 9   10 21 o 7.4633  1.8393 0.4744  0.2638  -0.0449 0.6618  0.8187  0.4387  6.2932  2.7570 8.6335  2.4352 -2.340277      3.678515  
1 1 1 9   10 22 o 11.022  1.8491 1.4917  0.2965  0.7583  0.7700  1.9508  0.4821  8.4749  3.2436 13.569  1.7764 -5.094049      3.698217  
1 1 1 9   10 23 o 7.7697  2.8109 0.7389  0.5625  0.7389  0.5625  ?       ?       7.7697  2.8109 ?       ?      ?              ?         
1 1 1 9   11 0  o 242.718 2.2381 590.216 7.6784  591.122 15.088  589.277 15.636  242.916 3.1055 242.520 3.2236 0.3958588      4.476159  
1 1 1 9   11 1  o 16.000  1.5523 2.7733  0.2892  2.0652  0.7680  3.2011  0.4640  14.112  2.8207 17.889  1.2970 -3.776902      3.104588  
1 1 1 9   11 2  o 56.760  1.7922 32.255  1.4381  30.966  2.8276  33.589  2.9263  55.606  2.5425 57.914  2.5264 -2.307686      3.584317  
1 1 1 9   11 3  o 289.585 2.4041 840.682 9.8423  819.579 19.302  862.638 20.082  285.884 3.3759 293.286 3.4236 -7.402130      4.808118  
1 1 1 9   11 4  o 47.002  1.9134 21.547  1.1799  19.610  1.8806  24.810  3.1666  44.257  2.1246 49.746  3.1827 -5.488682      3.826715  
1 1 1 9   11 5  o 87.886  1.8864 77.418  2.3427  77.586  4.5832  77.242  4.7922  87.988  2.6044 87.784  2.7295 0.2041016      3.772707  
1 1 1 9   11 6  o 75.676  2.1577 57.405  2.3061  60.496  4.8060  54.554  4.4335  77.628  3.0955 73.725  3.0068 3.902817       4.315454  
1 1 1 9   11 7  o 26.340  1.1852 6.9640  0.4288  7.0795  0.7572  6.8131  0.9888  26.596  1.4236 26.083  1.8954 0.5134525      2.370490  
1 1 1 9   11 8  o 34.875  1.2441 12.091  0.6038  11.345  1.0752  13.048  1.3772  33.661  1.5971 36.090  1.9081 -2.428852      2.488273  
1 1 1 9   11 9  o 67.367  1.7729 45.241  1.6129  43.854  2.7198  47.263  3.9629  66.145  2.0560 68.589  2.8889 -2.444786      3.545790  
1 1 1 9   11 10 o 55.001  1.5269 29.596  1.1150  26.881  1.8036  33.992  2.9206  51.803  1.7409 58.200  2.5091 -6.397354      3.053884  
1 1 1 9   11 11 o 127.800 1.6634 164.048 2.9971  169.896 5.8141  157.828 6.1857  130.172 2.2332 125.427 2.4659 4.744675       3.326832  
1 1 1 9   11 12 o 71.297  1.7150 50.921  1.7263  54.466  3.6155  47.682  3.3036  73.665  2.4540 68.930  2.3964 4.734665       3.430007  
1 1 1 9   11 13 o 65.822  1.4732 43.551  1.3643  41.737  2.8522  45.215  2.6153  64.492  2.2113 67.151  1.9473 -2.659004      2.946469  
1 1 1 9   11 14 o 59.815  1.3105 35.874  1.1085  36.341  2.2237  35.411  2.2104  60.203  1.8468 59.427  1.8598 0.7761536      2.620990  
1 1 1 9   11 15 o 57.098  1.2142 32.567  0.9699  34.507  2.1559  30.981  1.7631  58.621  1.8388 55.575  1.5862 3.046314       2.428481  
1 1 1 9   11 16 o 7.8939  1.4811 0.5851  0.1566  0.3556  0.2401  1.0162  0.4508  5.9504  1.8353 9.8375  2.3250 -3.887049      2.962131  
1 1 1 9   11 17 o 26.890  1.3817 7.3105  0.5199  7.1933  1.1278  7.4108  0.9647  26.667  2.1146 27.113  1.7790 -0.4452324     2.763395  
1 1 1 9   11 18 o 53.508  2.7590 30.362  2.0635  32.649  3.9234  27.823  4.3529  55.912  3.5085 51.103  4.2589 4.809147       5.517993  
1 1 1 9   11 19 o 18.149  1.2365 3.3668  0.3150  3.7752  0.6236  2.9497  0.6367  19.289  1.6164 17.009  1.8718 2.280416       2.473070  
1 1 1 9   11 20 o 28.449  1.5209 8.2287  0.5965  7.0794  1.0217  9.8410  1.4333  26.203  1.9496 30.694  2.3347 -4.491091      3.041704  
1 1 1 9   11 21 o 15.525  1.9699 2.8041  0.3914  1.9091  0.9042  3.4872  0.6902  12.741  3.4596 18.308  1.8850 -5.566525      3.939814  
1 1 1 9   11 22 o 22.542  4.1645 8.8976  1.3460  7.3375  2.5096  10.702  2.9031  20.198  5.8664 24.887  5.9124 -4.689301      8.328943  
1 1 1 9   11 23 o 17.120  4.9327 5.5705  1.7813  5.5705  1.7813  ?       ?       17.120  4.9327 ?       ?      ?              ?         
1 1 1 9   12 0  o 90.368  1.5738 81.706  2.0040  80.736  3.8056  82.786  4.2331  89.806  2.1188 90.929  2.3277 -1.123619      3.147600  
1 1 1 9   12 1  f 118.411 1.6370 140.616 2.7198  137.233 5.8139  143.590 5.1107  117.059 2.4833 119.763 2.1337 -2.703873      3.274041  
1 1 1 9   12 2  o 30.784  1.3428 9.4374  0.5815  8.1167  1.0859  10.960  1.2517  28.477  1.9066 33.091  1.8914 -4.614006      2.685590  
1 1 1 9   12 3  o 104.811 1.8264 109.997 2.7062  114.169 5.5183  105.982 5.3105  106.761 2.5844 102.862 2.5814 3.898918       3.652766  
1 1 1 9   12 4  o 121.116 1.7761 146.964 3.0413  146.928 6.0028  147.001 6.1648  121.104 2.4784 121.128 2.5447 -0.2415466E-01 3.552168  
1 1 1 9   12 5  o 100.097 2.1302 99.591  2.8594  95.599  4.7569  105.606 7.1680  97.665  2.4353 102.528 3.4956 -4.863098      4.260314  
1 1 1 9   12 6  o 17.345  1.3278 2.9830  0.3221  2.3915  0.5856  3.7060  0.7158  15.453  1.8949 19.237  1.8605 -3.784124      2.655522  
1 1 1 9   12 7  o 23.654  1.5098 5.6022  0.5047  5.7734  1.0374  5.4399  0.9830  24.005  2.1608 23.302  2.1093 0.7026672      3.019618  
1 1 1 9   12 8  o 185.329 1.6755 344.931 4.3732  352.570 8.3767  336.587 9.1502  187.510 2.2337 183.148 2.4980 4.362381       3.351035  
1 1 1 9   12 9  o 89.670  1.5095 80.586  1.7890  80.701  4.5385  80.511  2.9529  89.678  2.5305 89.662  1.6467 0.1627350E-01  3.019088  
1 1 1 9   12 10 o 94.845  2.1847 90.166  2.8212  88.753  4.8468  92.134  6.7502  94.035  2.5772 95.655  3.5284 -1.620667      4.369357  
1 1 1 9   12 11 o 109.967 1.8788 121.274 2.8991  119.563 5.3845  123.270 6.2807  109.158 2.4664 110.776 2.8349 -1.618210      3.757582  
1 1 1 9   12 12 o 141.239 2.0715 201.064 4.0271  204.740 7.1491  196.323 9.2219  142.819 2.5028 139.659 3.3016 3.160080       4.143011  
1 1 1 9   12 13 o 59.639  1.4548 35.635  1.2254  34.116  2.3572  37.280  2.5521  58.320  2.0209 60.958  2.0933 -2.637993      2.909634  
1 1 1 9   12 14 o 24.246  1.1811 5.8854  0.4043  6.1003  0.8435  5.6876  0.7766  24.669  1.7096 23.823  1.6300 0.8464680      2.362139  
1 1 1 9   12 15 o 94.251  2.2229 89.947  2.9478  88.941  5.5525  91.085  6.2838  93.760  2.9610 94.743  3.3162 -0.9836807     4.445778  
1 1 1 9   12 16 o 56.593  3.0611 27.884  2.0572  17.250  2.8725  54.718  7.2483  41.029  3.5006 72.156  5.0226 -31.12750      6.122154  
1 1 1 9   12 17 o 49.143  1.9618 24.734  1.3374  25.113  2.4193  24.267  2.9907  49.688  2.4345 48.599  3.0770 1.088928       3.923563  
1 1 1 9   12 18 o 35.179  1.4929 12.563  0.7336  12.148  1.3323  13.071  1.6323  34.589  1.9260 35.770  2.2817 -1.180752      2.985854  
1 1 1 9   12 19 o 13.628  1.8329 2.0080  0.3414  1.2795  0.6661  2.7740  0.7004  10.833  2.9817 16.422  2.1326 -5.589048      3.665812  
1 1 1 9   12 20 o 7.5314  1.5437 0.5788  0.1684  0.4173  0.2801  0.8221  0.4219  6.3565  1.9871 8.7063  2.3630 -2.349751      3.087468  
1 1 1 9   12 21 o 11.552  1.5134 1.4389  0.2402  1.0980  0.4599  1.8118  0.5030  9.9490  2.3465 13.155  1.9120 -3.205755      3.026871  
1 1 1 9   12 22 o 16.352  2.4426 3.4831  0.5129  3.0482  1.3479  3.7503  0.8278  14.324  4.3352 18.380  2.2520 -4.055741      4.885241  
1 1 1 9   12 23 o 11.053  3.2443 1.7352  0.7636  1.7352  0.7636  ?       ?       11.053  3.2443 ?       ?      ?              ?         
1 1 1 9   13 0  o 185.627 2.0340 345.271 5.3396  345.807 10.674  344.734 10.684  185.771 2.8730 185.482 2.8801 0.2894897      4.068019  
1 1 1 9   13 1  o 75.665  1.5211 57.244  1.6071  58.104  3.5566  56.534  2.9318  76.175  2.3345 75.154  1.9505 1.020798       3.042104  
1 1 1 9   13 2  o 16.923  1.3567 2.8716  0.3239  2.6950  0.6572  3.0431  0.6385  16.408  2.0027 17.437  1.8308 -1.028971      2.713465  
1 1 1 9   13 3  o 48.647  1.6989 23.790  1.1607  25.163  2.2238  22.291  2.4279  50.126  2.2182 47.168  2.5737 2.958660       3.397700  
1 1 1 9   13 4  o 64.726  2.1648 41.770  1.8419  40.835  2.9997  43.259  4.7724  63.838  2.3495 65.614  3.6367 -1.775871      4.329607  
1 1 1 9   13 5  o 52.712  1.8859 28.070  1.3777  26.011  3.0301  29.788  2.5264  50.907  2.9761 54.517  2.3171 -3.610367      3.771765  
1 1 1 9   13 6  o 60.958  1.7465 37.320  1.4926  36.293  3.1984  38.219  2.7988  60.158  2.6583 61.758  2.2660 -1.599602      3.493025  
1 1 1 9   13 7  o 109.524 2.2677 121.272 3.3780  125.189 5.8877  116.001 7.9246  111.700 2.6355 107.349 3.6910 4.350342       4.535396  
1 1 1 9   13 8  o 112.070 1.5302 125.270 2.3781  131.639 5.4519  120.341 4.2181  114.553 2.3796 109.587 1.9246 4.966049       3.060482  
1 1 1 9   13 9  o 103.444 2.1928 107.359 3.1193  105.957 5.4687  109.219 7.2608  102.733 2.6616 104.156 3.4856 -1.422783      4.385578  
1 1 1 9   13 10 o 39.659  1.3405 15.812  0.7172  16.068  1.2259  15.451  1.7285  40.060  1.5301 39.257  2.2015 0.8027306      2.680980  
1 1 1 9   13 11 o 72.828  1.8326 53.250  1.8526  53.195  3.3337  53.319  4.1701  72.819  2.2890 72.838  2.8626 -0.1906586E-01 3.665256  
1 1 1 9   13 12 o 30.194  1.2287 9.1316  0.5245  9.4241  1.0656  8.8481  1.0331  30.670  1.7372 29.718  1.7381 0.9520435      2.457432  
1 1 1 9   13 13 o 73.168  1.5562 53.814  1.6004  54.944  3.0312  52.550  3.3906  74.001  2.0481 72.335  2.3437 1.666840       3.112470  
1 1 1 9   13 14 o 57.140  1.3379 32.806  1.0742  33.448  2.0306  32.084  2.2807  57.749  1.7582 56.532  2.0172 1.216942       2.675836  
1 1 1 9   13 15 o 63.784  1.9414 41.262  1.7343  43.182  3.2697  39.093  3.6935  65.428  2.4987 62.141  2.9719 3.286346       3.882723  
1 1 1 9   13 16 o 37.721  1.9620 14.026  0.9882  16.801  2.5820  12.305  1.6009  40.556  3.1832 34.885  2.2945 5.671463       3.923974  
1 1 1 9   13 17 o 69.360  3.3850 51.658  3.3185  54.270  6.7292  49.116  6.5471  71.148  4.7291 67.573  4.8445 3.574944       6.770028  
1 1 1 9   13 18 o 33.086  1.6184 11.217  0.7573  11.289  1.5136  11.146  1.5155  33.195  2.2798 32.977  2.2978 0.2175446      3.236857  
1 1 1 9   13 19 o 8.3080  1.6800 0.7146  0.2282  0.2550  0.5225  1.0711  0.4052  6.5877  2.6315 10.028  2.0893 -3.440534      3.360059  
1 1 1 9   13 20 o 17.529  1.4185 3.1131  0.3391  2.7080  0.5684  3.7123  0.8406  16.225  1.7516 18.834  2.2317 -2.608974      2.836986  
1 1 1 9   13 21 o 7.9845  1.9491 0.6687  0.2627  0.8258  0.6090  0.5495  0.4621  8.6574  2.9420 7.3116  2.5573 1.345807       3.898105  
1 1 1 9   13 22 o 22.382  2.6950 6.7625  0.8105  5.6425  1.6823  7.8037  1.5640  19.543  4.4088 25.221  3.1006 -5.677643      5.389923  
1 1 1 9   13 23 o 7.6238  3.1272 0.7324  0.7626  0.7324  0.7626  ?       ?       7.6238  3.1272 ?       ?      ?              ?         
1 1 1 9   14 0  o 125.249 2.2446 157.450 3.9384  155.303 8.5140  159.298 7.3284  124.426 3.4213 126.071 2.9065 -1.644699      4.489189  
1 1 1 9   14 1  o 132.344 1.9536 175.520 3.6563  173.980 7.2709  177.079 7.3548  131.760 2.7591 132.928 2.7665 -1.167679      3.907186  
1 1 1 9   14 2  o 93.457  1.1756 87.296  1.5092  88.288  3.5189  86.552  2.6424  93.910  1.8736 93.004  1.4206 0.9057693      2.351242  
1 1 1 9   14 3  o 93.877  1.9080 88.202  2.5290  82.380  4.8447  94.561  5.2908  90.644  2.6724 97.110  2.7241 -6.465683      3.816077  
1 1 1 9   14 4  o 104.397 1.6886 109.206 2.4909  110.841 5.1255  107.660 4.8458  105.152 2.4372 103.642 2.3378 1.509949       3.377117  
1 1 1 9   14 5  o 69.984  1.3226 48.969  1.3043  50.638  2.7702  47.484  2.4648  71.105  1.9480 68.864  1.7896 2.241631       2.645272  
1 1 1 9   14 6  o 120.976 1.7567 146.771 3.0029  145.412 6.1325  148.076 5.8842  120.419 2.5463 121.533 2.4208 -1.114258      3.513421  
1 1 1 9   14 7  o 62.818  1.6476 39.459  1.4343  38.551  2.5519  40.624  3.2751  62.017  2.0575 63.620  2.5740 -1.603214      3.295223  
1 1 1 9   14 8  o 126.202 1.7566 159.812 3.1348  162.633 6.2787  156.999 6.2604  127.317 2.4658 125.086 2.5024 2.231041       3.513155  
1 1 1 9   14 9  o 82.801  1.7794 68.854  1.7100  68.943  2.5204  68.666  5.3184  82.978  1.5187 82.625  3.2184 0.3532410      3.558714  
1 1 1 9   14 10 o 104.146 2.0188 109.396 2.8664  111.959 5.0015  105.956 6.7145  105.651 2.3670 102.640 3.2709 3.011513       4.037511  
1 1 1 9   14 11 o 21.946  1.2335 4.6182  0.3633  3.7443  0.5860  6.0441  0.9562  19.337  1.5152 24.556  1.9469 -5.219513      2.467026  
1 1 1 9   14 12 o 96.060  1.9589 92.936  2.6536  97.525  5.1928  88.140  5.4269  98.514  2.6355 93.607  2.8988 4.907516       3.917765  
1 1 1 9   14 13 o 55.840  1.3162 31.262  1.0370  31.146  1.9945  31.387  2.1603  55.738  1.7891 55.942  1.9308 -0.2031441     2.632320  
1 1 1 9   14 14 o 43.832  1.1014 19.305  0.6808  20.759  1.3511  17.829  1.3723  45.505  1.4846 42.160  1.6274 3.344429       2.202821  
1 1 1 9   14 15 o 78.435  2.5773 62.668  2.8184  61.604  5.1142  63.974  6.2785  77.843  3.2850 79.027  3.9724 -1.184868      5.154683  
1 1 1 9   14 16 o 70.413  2.8570 51.399  2.8429  50.265  5.5347  52.597  5.8455  69.656  3.9729 71.169  4.1068 -1.512932      5.713953  
1 1 1 9   14 17 o 64.834  2.8647 44.479  2.6109  42.595  5.4663  46.202  4.9983  63.282  4.3190 66.386  3.7646 -3.104580      5.729372  
1 1 1 9   14 18 o 41.687  2.0699 18.045  1.2199  17.777  2.3932  18.323  2.4880  41.391  2.8910 41.983  2.9631 -0.5924835     4.139826  
1 1 1 9   14 19 o 34.323  2.5017 12.910  1.1475  12.076  2.7420  13.510  1.9733  32.820  4.1774 35.826  2.7540 -3.006115      5.003496  
1 1 1 9   14 20 o 12.376  1.6148 1.6290  0.2710  1.5467  0.4818  1.7347  0.6194  12.192  1.9757 12.559  2.5548 -0.3669024     3.229577  
1 1 1 9   14 21 f 20.117  2.3783 4.8722  0.6078  4.3558  1.4774  5.2332  1.0326  18.306  4.1329 21.928  2.3545 -3.621799      4.756560  
1 1 1 9   14 22 o 17.459  4.5775 8.0477  1.5151  7.1564  2.9717  8.9748  3.0910  16.296  6.3408 18.623  6.6038 -2.327450      9.155070  
1 1 1 9   15 0  o 56.913  1.5594 32.027  1.2283  29.094  2.1404  35.977  2.8827  53.903  1.9854 59.923  2.4054 -6.019688      3.118898  
1 1 1 9   15 1  o 167.906 3.0049 283.678 7.1276  286.159 14.684  281.338 13.850  168.592 4.3550 167.220 4.1414 1.372314       6.009723  
1 1 1 9   15 2  o 99.398  1.8209 98.861  2.4443  97.948  4.1495  100.170 5.9483  98.884  2.0982 99.912  2.9768 -1.028694      3.641892  
1 1 1 9   15 3  o 107.805 1.9775 116.555 3.0119  118.293 6.2073  114.917 5.8509  108.578 2.8585 107.033 2.7332 1.545128       3.954917  
1 1 1 9   15 4  o 71.307  1.5988 50.935  1.5683  51.087  3.6315  50.820  2.7604  71.380  2.5438 71.233  1.9376 0.1469727      3.197675  
1 1 1 9   15 5  o 65.471  1.8688 42.967  1.6972  43.174  3.8334  42.802  3.0457  65.591  2.9222 65.350  2.3303 0.2412109      3.737569  
1 1 1 9   15 6  o 73.704  2.8258 53.845  2.0344  52.844  2.7315  56.765  7.9711  72.626  1.8805 74.782  5.3295 -2.156006      5.651568  
1 1 1 9   15 7  o 109.764 0.8939 120.137 1.3617  124.591 3.1025  116.652 2.4268  111.561 1.3905 107.968 1.1239 3.592812       1.787885  
1 1 1 9   15 8  o 77.059  1.9132 58.925  1.9495  56.375  3.1785  62.969  5.0420  74.990  2.1193 79.129  3.1859 -4.139778      3.826423  
1 1 1 9   15 9  o 60.672  1.6004 36.829  1.3640  35.705  2.5338  38.140  2.9543  59.681  2.1228 61.662  2.3955 -1.981018      3.200751  
1 1 1 9   15 10 o 58.184  1.4888 33.825  1.2181  32.090  2.2631  35.848  2.6380  56.581  1.9999 59.787  2.2062 -3.205700      2.977687  
1 1 1 9   15 11 o 100.051 1.5406 100.295 2.1648  101.755 4.6657  99.031  4.0386  100.712 2.3164 99.391  2.0317 1.320084       3.081108  
1 1 1 9   15 12 o 89.234  2.0226 80.207  2.5335  81.442  4.7603  78.802  5.4158  90.009  2.6444 88.460  3.0612 1.549309       4.045176  
1 1 1 9   15 13 o 51.269  1.2139 26.357  0.8776  26.557  1.6858  26.139  1.8305  51.479  1.6374 51.060  1.7925 0.4185295      2.427773  
1 1 1 9   15 14 o 9.1174  1.5946 0.8074  0.1839  0.6454  0.2768  1.1278  0.5476  7.8614  1.7988 10.373  2.6336 -2.511889      3.189288  
1 1 1 9   15 15 o 57.494  2.0378 33.177  1.6342  29.368  2.9043  38.076  3.7367  53.821  2.6981 61.166  3.0545 -7.344917      4.075516  
1 1 1 9   15 16 o 74.226  3.2147 57.925  3.3678  53.562  6.4276  62.726  7.0745  71.330  4.5055 77.121  4.5866 -5.790703      6.429372  
1 1 1 9   15 17 o 40.372  1.7594 16.659  1.0043  16.729  1.9866  16.587  2.0311  40.470  2.4544 40.274  2.5216 0.1959457      3.518847  
1 1 1 9   15 18 o 19.209  1.4327 3.6693  0.3755  5.4233  0.8993  2.4117  0.6448  23.062  1.9498 15.355  2.0997 7.706759       2.865345  
1 1 1 9   15 19 o 23.200  2.0592 5.8365  0.6414  5.0314  1.4739  6.4567  1.1355  21.482  3.4306 24.918  2.2785 -3.436808      4.118305  
1 1 1 9   15 20 o 27.860  1.5932 8.2061  0.6235  8.2921  1.1762  8.1091  1.3271  28.119  2.0914 27.601  2.4041 0.5172882      3.186481  
1 1 1 9   15 21 o 7.4583  1.6596 0.5824  0.2178  0.1797  0.4949  0.8989  0.3889  5.9866  2.4935 8.9300  2.1909 -2.943375      3.319268  
1 1 1 9   15 22 o 5.3184  2.3747 -0.0356 0.5170  -0.0356 0.5170  ?       ?       5.3184  2.3747 ?       ?      ?              ?         
1 1 1 9   16 0  o 129.188 2.3676 167.653 4.3251  164.254 8.5915  171.100 8.7098  127.867 3.3595 130.509 3.3369 -2.641663      4.735103  
1 1 1 9   16 1  o 135.587 1.9346 184.345 3.6979  185.817 7.7688  183.009 7.0571  136.084 2.8544 135.089 2.6120 0.9950409      3.869155  
1 1 1 9   16 2  o 17.869  1.2042 3.1763  0.3022  3.5249  0.6640  2.8852  0.5546  18.762  1.7696 16.976  1.6335 1.785877       2.408316  
1 1 1 9   16 3  o 82.892  1.2388 68.724  1.4239  69.434  3.2266  68.163  2.5487  83.264  1.9376 82.521  1.5443 0.7427063      2.477674  
1 1 1 9   16 4  o 16.774  1.3290 2.8184  0.3125  2.8248  0.5815  2.8110  0.6758  16.797  1.7310 16.752  2.0170 0.4488373E-01  2.657905  
1 1 1 9   16 5  f 46.073  1.5062 21.244  0.9571  21.024  1.6897  21.531  2.2073  45.812  1.8442 46.335  2.3819 -0.5229301     3.012414  
1 1 1 9   16 6  o 175.941 2.1135 311.504 5.2372  319.408 10.049  302.901 10.938  178.324 2.8176 173.558 3.1510 4.765625       4.226999  
1 1 1 9   16 7  o 77.972  2.3701 61.180  2.2151  61.202  3.3378  61.137  6.5854  78.134  2.1360 77.810  4.2317 0.3242722      4.740200  
1 1 1 9   16 8  o 12.104  1.3830 1.4676  0.2364  1.4883  0.4892  1.4483  0.4576  12.186  2.0073 12.022  1.9031 0.1635742      2.766093  
1 1 1 9   16 9  o 135.378 1.9731 184.043 3.7773  181.244 7.5379  186.854 7.5713  134.343 2.8055 136.413 2.7751 -2.069595      3.946145  
1 1 1 9   16 10 o 35.980  1.3462 12.807  0.6449  12.157  1.0586  13.819  1.6502  34.843  1.5191 37.118  2.2229 -2.274887      2.692383  
1 1 1 9   16 11 o 37.900  1.2000 14.277  0.6361  13.081  1.1472  15.765  1.4279  36.137  1.5873 39.663  1.8000 -3.525906      2.399936  
1 1 1 9   16 12 o 52.062  1.2450 27.200  0.9134  26.561  1.9043  27.788  1.7553  51.467  1.8500 52.656  1.6667 -1.189117      2.490080  
1 1 1 9   16 13 o 30.288  1.1028 9.2447  0.4687  8.0257  0.9451  10.444  0.9300  28.291  1.6703 32.285  1.4403 -3.993677      2.205513  
1 1 1 9   16 14 o 60.392  1.9505 36.712  1.5747  36.099  2.6283  37.629  3.9285  59.882  2.1946 60.903  3.2252 -1.021202      3.901041  
1 1 1 9   16 15 o 9.7509  1.3046 0.9697  0.1755  0.7663  0.3261  1.2066  0.3799  8.5515  1.9492 10.950  1.7345 -2.398804      2.609174  
1 1 1 9   16 16 f 38.303  1.5761 14.850  0.8450  15.410  1.8619  14.386  1.5473  38.918  2.3921 37.688  2.0528 1.230118       3.152126  
1 1 1 9   16 17 o 23.699  1.4336 5.7034  0.4795  5.2259  0.9177  6.2260  1.0043  22.662  2.0247 24.735  2.0302 -2.072565      2.867264  
1 1 1 9   16 18 o 27.456  1.1174 7.6424  0.4320  7.4090  0.8134  7.9069  0.9215  27.029  1.5047 27.883  1.6524 -0.8535309     2.234847  
1 1 1 9   16 19 o 12.166  1.7757 1.6977  0.2767  2.0577  0.4514  1.1276  0.7150  14.191  1.5904 10.142  3.1755 4.048955       3.551481  
1 1 1 9   16 20 o 10.153  2.1181 1.1553  0.3177  0.8952  0.9052  1.2960  0.4895  9.4471  3.5435 10.859  2.3216 -1.411938      4.236242  
1 1 1 9   16 21 f 7.9341  1.6663 0.6721  0.2135  0.2851  0.3824  1.1611  0.4833  5.8604  2.2759 10.008  2.4344 -4.147444      3.332521  
1 1 1 9   16 22 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 9   17 0  o 99.742  1.7573 99.628  2.4742  96.638  4.7432  102.889 5.1722  98.187  2.4154 101.299 2.5529 -3.111931      3.514503  
1 1 1 9   17 1  o 115.607 1.9393 133.952 3.1590  136.172 6.6800  131.961 5.9932  116.498 2.8670 114.715 2.6122 1.782944       3.878552  
1 1 1 9   17 2  o 94.784  1.1228 90.165  1.4592  88.289  3.3819  91.588  2.5667  93.901  1.8008 95.667  1.3415 -1.765945      2.245520  
1 1 1 9   17 3  o 30.392  1.0769 9.1488  0.4555  8.3370  0.8067  10.202  1.0463  28.862  1.3975 31.922  1.6388 -3.060034      2.153764  
1 1 1 9   17 4  o 101.040 1.8897 102.519 2.6983  105.574 5.3478  99.408  5.4462  102.569 2.6069 99.511  2.7365 3.058327       3.779466  
1 1 1 9   17 5  o 132.117 1.8748 175.313 3.4971  177.637 6.8036  172.855 7.1958  133.036 2.5571 131.197 2.7424 1.838928       3.749540  
1 1 1 9   17 6  f 30.162  1.4502 8.9554  0.5942  8.1611  0.9963  10.129  1.4725  28.544  1.7451 31.780  2.3167 -3.236057      2.900420  
1 1 1 9   17 7  o 39.475  1.1415 15.832  0.5906  16.660  0.9830  14.586  1.4796  40.800  1.2047 38.151  1.9392 2.649220       2.282943  
1 1 1 9   17 8  o 32.412  1.3212 10.502  0.6039  9.9941  1.1439  11.069  1.2792  31.586  1.8108 33.238  1.9243 -1.651621      2.642337  
1 1 1 9   17 9  o 58.561  1.5381 34.378  1.2530  34.263  2.2667  34.520  2.8020  58.469  1.9384 58.653  2.3886 -0.1846771     3.076160  
1 1 1 9   17 10 o 106.654 1.9252 114.267 2.9033  112.931 5.8358  115.590 5.7778  106.028 2.7520 107.280 2.6928 -1.251518      3.850301  
1 1 1 9   17 11 o 70.947  2.0929 50.542  2.0815  49.142  3.8347  52.205  4.5526  69.907  2.7427 71.988  3.1621 -2.080460      4.185846  
1 1 1 9   17 12 o 82.417  2.0142 67.764  2.2680  64.539  3.8842  72.290  5.4506  80.153  2.4230 84.682  3.2183 -4.529556      4.028429  
1 1 1 9   17 13 o 58.953  1.7038 34.501  1.3302  32.680  2.1677  37.394  3.4432  57.044  1.9000 60.861  2.8288 -3.817127      3.407614  
1 1 1 9   17 14 o 47.555  1.5148 22.654  1.0089  21.279  1.8369  24.330  2.2381  45.985  1.9973 49.125  2.2780 -3.139679      3.029560  
1 1 1 9   17 15 o 44.543  1.4887 20.048  0.9367  20.380  1.8343  19.701  1.9141  44.934  2.0412 44.153  2.1676 0.7809830      2.977375  
1 1 1 9   17 16 o 26.774  1.1626 7.2501  0.4387  6.6124  0.8813  7.8822  0.8737  25.587  1.7221 27.961  1.5624 -2.373411      2.325190  
1 1 1 9   17 17 o 10.554  1.5536 1.1642  0.2290  0.8818  0.4425  1.4670  0.4746  9.1049  2.3971 12.004  1.9770 -2.899152      3.107144  
1 1 1 9   17 18 o 41.580  2.1751 18.369  1.2780  17.294  2.4925  19.500  2.6227  40.320  3.0909 42.839  3.0611 -2.519508      4.350159  
1 1 1 9   17 19 o 20.826  1.2805 4.4397  0.3747  3.8310  0.6916  5.1596  0.8179  19.285  1.7931 22.368  1.8284 -3.082720      2.560912  
1 1 1 9   17 20 o 23.065  2.1100 6.0603  0.6725  5.1334  1.4102  6.9053  1.2855  21.013  3.3556 25.118  2.5590 -4.104258      4.219981  
1 1 1 9   17 21 o 8.5339  1.6613 0.8231  0.2132  0.4840  0.3834  1.2477  0.4801  6.7076  2.3309 10.360  2.3679 -3.652517      3.322620  
1 1 1 9   17 22 o 10.022  2.8316 1.3364  0.5926  1.3364  0.5926  ?       ?       10.022  2.8316 ?       ?      ?              ?         
1 1 1 9   18 0  o 62.007  1.4488 38.562  1.2482  38.083  2.7874  38.951  2.2606  61.646  2.2608 62.368  1.8123 -0.7215118     2.897510  
1 1 1 9   18 1  o 66.520  1.4469 43.663  1.3131  48.683  3.2070  40.182  2.2236  69.693  2.3008 63.347  1.7551 6.345695       2.893813  
1 1 1 9   18 2  o 29.519  1.1642 8.7478  0.4777  8.9425  0.8699  8.5106  1.0597  29.889  1.4553 29.150  1.8176 0.7389603      2.328427  
1 1 1 9   18 3  o 120.351 2.1873 145.555 3.6027  145.318 6.2778  145.874 8.4545  120.326 2.6087 120.376 3.5117 -0.4991150E-01 4.374600  
1 1 1 9   18 4  f 49.765  1.6815 24.428  1.0534  23.365  1.6290  26.371  2.9813  48.299  1.6864 51.231  2.9096 -2.932152      3.362997  
1 1 1 9   18 5  o 57.001  1.4829 32.699  1.1326  33.269  1.9166  31.876  2.7685  57.636  1.6627 56.366  2.4558 1.269516       2.965727  
1 1 1 9   18 6  o 83.876  1.2758 70.703  1.4504  69.148  3.4591  71.827  2.4977  83.054  2.0824 84.699  1.4744 -1.645081      2.551572  
1 1 1 9   18 7  o 55.229  1.5587 30.771  1.1623  31.686  1.9989  29.499  2.7771  56.242  1.7771 54.216  2.5612 2.026237       3.117319  
1 1 1 9   18 8  o 68.781  1.5190 47.519  1.4182  47.973  2.4432  46.890  3.3802  69.202  1.7653 68.360  2.4724 0.8423996      3.037913  
1 1 1 9   18 9  o 47.916  1.3976 22.957  0.9309  22.483  1.6713  23.553  2.1015  47.371  1.7641 48.462  2.1682 -1.090546      2.795177  
1 1 1 9   18 10 o 32.421  1.3408 10.349  0.5940  9.3459  1.0047  11.800  1.4530  30.543  1.6447 34.299  2.1181 -3.756123      2.681694  
1 1 1 9   18 11 o 47.044  1.2523 22.139  0.8295  21.350  1.5580  23.039  1.7741  46.154  1.6878 47.933  1.8506 -1.779839      2.504700  
1 1 1 9   18 12 o 98.944  2.8337 98.746  3.8170  95.704  6.5302  103.026 9.1866  97.333  3.3545 100.555 4.5680 -3.221794      5.667395  
1 1 1 9   18 13 o 19.965  1.4362 3.9705  0.3982  3.6742  0.7030  4.3576  0.9186  19.124  1.8380 20.806  2.2074 -1.682003      2.872425  
1 1 1 9   18 14 o 24.121  1.3261 5.4322  0.3991  4.4410  0.5925  7.4780  1.2230  21.033  1.4086 27.210  2.2472 -6.177887      2.652172  
1 1 1 9   18 15 o 21.085  1.2740 4.2527  0.3596  3.2709  0.5752  5.8905  0.9594  18.025  1.5954 24.145  1.9868 -6.119911      2.548041  
1 1 1 9   18 16 o 42.380  1.8966 18.402  1.1208  18.567  2.4851  18.267  2.0416  42.453  2.9269 42.307  2.4128 0.1459427      3.793163  
1 1 1 9   18 17 o 35.138  1.8772 12.778  0.9312  13.771  1.8799  11.803  1.8453  36.527  2.5734 33.750  2.7338 2.777451       3.754430  
1 1 1 9   18 18 o 19.676  1.4026 3.9659  0.3888  3.6450  0.7278  4.3338  0.8346  18.839  1.9316 20.513  2.0343 -1.673594      2.805261  
1 1 1 9   18 19 o 24.137  1.6782 6.1746  0.5708  6.1056  1.0866  6.2509  1.2025  24.060  2.2581 24.214  2.4831 -0.1537457     3.356307  
1 1 1 9   18 20 o 13.078  1.9822 1.9804  0.3565  1.6030  0.6857  2.3889  0.7424  11.664  2.9387 14.492  2.6609 -2.827741      3.964332  
1 1 1 9   18 21 o 15.233  2.4070 3.0898  0.5225  2.2987  1.0753  3.8376  1.0165  12.590  3.8847 17.876  2.8432 -5.285038      4.814053  
1 1 1 9   18 22 o 5.8728  2.3978 0.3258  0.4463  0.3258  0.4463  ?       ?       5.8728  2.3978 ?       ?      ?              ?         
1 1 1 9   19 0  o 119.584 1.9046 143.706 3.2135  139.404 6.6120  147.774 6.2522  117.822 2.8059 121.347 2.5762 -3.525253      3.809193  
1 1 1 9   19 1  o 84.551  1.8012 70.559  1.9781  76.800  5.3208  66.866  3.1486  87.413  3.0435 81.688  1.9272 5.725243       3.602344  
1 1 1 9   19 2  o 40.977  1.1484 16.764  0.6633  17.997  1.4147  15.676  1.2488  42.390  1.6687 39.565  1.5781 2.824947       2.296759  
1 1 1 9   19 3  o 45.136  1.4101 20.294  0.8650  19.670  1.4740  21.179  2.0935  44.317  1.6630 45.955  2.2778 -1.637939      2.820282  
1 1 1 9   19 4  o 137.955 1.8039 190.945 3.5185  197.461 7.1473  184.628 6.9301  140.273 2.5476 135.637 2.5547 4.636261       3.607865  
1 1 1 9   19 5  o 62.611  1.4658 39.557  1.2353  40.783  2.1150  37.835  2.9700  63.812  1.6572 61.409  2.4182 2.402740       2.931559  
1 1 1 9   19 6  o 118.625 1.3309 141.011 2.2321  145.539 4.4815  136.518 4.4472  120.525 1.8591 116.725 1.9050 3.800835       2.661844  
1 1 1 9   19 7  o 74.174  1.5749 55.620  1.5396  57.331  2.5602  53.038  3.8625  75.659  1.6919 72.689  2.6569 2.970200       3.149837  
1 1 1 9   19 8  o 61.266  1.8559 37.878  1.5205  38.666  2.5692  36.734  3.7249  62.100  2.0686 60.432  3.0819 1.668613       3.711797  
1 1 1 9   19 9  o 107.081 1.8832 115.316 2.6494  115.877 4.3501  114.442 6.7766  107.512 2.0231 106.650 3.1770 0.8617096      3.766471  
1 1 1 9   19 10 o 37.355  1.2871 14.201  0.6611  15.866  1.2189  12.228  1.4448  39.797  1.5314 34.913  2.0692 4.883980       2.574256  
1 1 1 9   19 11 o 48.444  1.4704 23.347  0.9978  21.021  1.8059  26.219  2.2297  45.779  1.9725 51.110  2.1813 -5.331089      2.940863  
1 1 1 9   19 12 o 26.469  1.3616 7.0111  0.4965  6.8479  0.8712  7.2273  1.1546  26.127  1.6673 26.812  2.1531 -0.6852150     2.723191  
1 1 1 9   19 13 o 124.427 2.3986 158.202 4.0390  162.205 6.9708  152.687 9.6035  126.660 2.7518 122.195 3.9296 4.465569       4.797286  
1 1 1 9   19 14 o 48.892  1.6464 24.175  1.1354  24.019  2.1760  24.345  2.3743  48.749  2.2319 49.034  2.4211 -0.2847023     3.292865  
1 1 1 9   19 15 o 40.828  1.5783 16.930  0.8930  16.926  1.6014  16.935  2.0186  40.895  1.9579 40.761  2.4762 0.1344299      3.156698  
1 1 1 9   19 16 o 26.646  1.3926 7.2655  0.5194  6.5219  1.0817  7.9524  0.9993  25.287  2.1388 28.006  1.7841 -2.719383      2.785259  
1 1 1 9   19 17 o 19.245  1.1710 3.6202  0.2999  3.0616  0.4804  4.5483  0.7981  17.395  1.3808 21.096  1.8915 -3.700153      2.341908  
1 1 1 9   19 18 o 14.714  1.1956 2.1993  0.2440  2.0665  0.4308  2.3728  0.5625  14.240  1.5126 15.188  1.8519 -0.9481716     2.391141  
1 1 1 9   19 19 o 36.055  2.5304 14.861  1.2882  14.573  2.4858  15.171  2.6737  35.829  3.4690 36.280  3.6849 -0.4506531     5.060839  
1 1 1 9   19 20 o 13.520  2.3586 2.2335  0.4255  2.5752  1.1075  2.0203  0.6911  13.898  3.8531 13.141  2.7212 0.7569084      4.717134  
1 1 1 9   19 21 o 7.5670  1.8863 0.6820  0.2524  0.5913  0.5061  0.7723  0.5037  7.2001  2.6596 7.9338  2.6755 -0.7337193     3.772527  
1 1 1 9   20 0  o 72.110  1.7978 53.086  1.3284  50.198  4.7612  54.204  1.8425  70.628  3.3706 73.591  1.2518 -2.963402      3.595604  
1 1 1 9   20 1  o 29.083  1.5738 8.3916  0.6328  7.7766  1.1042  9.2173  1.4824  27.856  1.9819 30.310  2.4453 -2.453772      3.147622  
1 1 1 9   20 2  o 50.633  1.4224 25.689  1.0176  25.872  2.0926  25.516  1.9808  50.806  2.0594 50.461  1.9627 0.3454170      2.844860  
1 1 1 9   20 3  o 64.939  1.2805 42.283  1.1671  42.767  2.1876  41.729  2.5016  65.346  1.6739 64.531  1.9383 0.8153610      2.561054  
1 1 1 9   20 4  o 15.667  1.1233 2.4459  0.2415  2.3746  0.4194  2.5428  0.5694  15.402  1.3615 15.932  1.7870 -0.5302801     2.246539  
1 1 1 9   20 5  o 84.610  1.2547 71.876  1.4905  74.247  2.8220  69.222  3.1592  86.103  1.6387 83.117  1.9004 2.985954       2.509378  
1 1 1 9   20 6  o 19.885  1.2279 3.9188  0.3353  3.6731  0.5777  4.2589  0.7992  19.154  1.5081 20.616  1.9383 -1.462786      2.455897  
1 1 1 9   20 7  o 59.793  1.5430 36.152  1.1971  37.127  1.9516  34.605  3.0961  60.884  1.6027 58.702  2.6372 2.182606       3.086021  
1 1 1 9   20 8  o 41.885  1.1804 17.605  0.6909  17.939  1.2772  17.211  1.5051  42.326  1.5088 41.445  1.8158 0.8808975      2.360851  
1 1 1 9   20 9  o 7.9668  1.5165 0.6526  0.1700  0.6549  0.2874  0.6493  0.4164  7.9250  1.8458 8.0086  2.4066 -0.8360004E-01 3.032933  
1 1 1 9   20 10 o 89.443  2.6439 79.694  2.2596  78.470  3.0112  83.372  9.0523  88.481  1.7016 90.405  5.0066 -1.923767      5.287820  
1 1 1 9   20 11 o 32.501  1.2718 10.414  0.5328  9.8817  0.8413  11.334  1.4528  31.409  1.3393 33.593  2.1624 -2.184349      2.543527  
1 1 1 9   20 12 o 83.392  2.3112 70.410  2.7203  66.664  5.1883  74.538  5.7185  81.090  3.1991 85.695  3.3365 -4.604515      4.622426  
1 1 1 9   20 13 o 39.563  1.6559 15.819  0.9261  16.034  1.8306  15.598  1.8741  39.844  2.2973 39.283  2.3854 0.5609856      3.311731  
1 1 1 9   20 14 o 48.412  1.6441 23.656  1.1128  22.716  2.0231  24.806  2.4729  47.397  2.1342 49.428  2.5015 -2.030201      3.288249  
1 1 1 9   20 15 o 51.282  2.5609 27.015  1.6352  25.843  2.5156  29.191  4.6723  50.299  2.5007 52.266  4.4698 -1.966702      5.121753  
1 1 1 9   20 16 o 7.9886  1.6567 0.6492  0.2071  0.9253  0.4296  0.3923  0.3998  9.3249  2.3120 6.6522  2.3734 2.672617       3.313401  
1 1 1 9   20 17 o 26.048  1.5874 6.9985  0.5820  7.3047  1.2474  6.7307  1.0911  26.541  2.3500 25.556  2.1348 0.9842854      3.174889  
1 1 1 9   20 18 o 22.364  1.5203 5.2112  0.4802  4.8162  0.9321  5.6311  0.9904  21.482  2.1694 23.246  2.1304 -1.763748      3.040531  
1 1 1 9   20 19 o 5.9054  1.5852 0.2830  0.1805  0.2203  0.4336  0.3278  0.3091  5.9334  2.3859 5.8773  2.0879 0.5612993E-01  3.170472  
1 1 1 9   20 20 o 9.8076  2.2177 1.1290  0.3250  1.7097  0.8797  0.7887  0.5155  11.387  3.5137 8.2285  2.7067 3.158082       4.435371  
1 1 1 9   20 21 o 10.059  2.1312 1.3252  0.3136  1.7812  0.7904  1.0252  0.5199  11.186  3.3061 8.9314  2.6903 2.254786       4.262391  
1 1 1 9   21 0  o 54.711  1.7533 30.009  1.3548  29.185  2.6130  30.895  2.8136  53.936  2.4223 55.485  2.5354 -1.549118      3.506568  
1 1 1 9   21 1  o 13.062  1.0028 1.7094  0.1849  1.5761  0.3661  1.8455  0.3737  12.547  1.4590 13.578  1.3761 -1.030936      2.005558  
1 1 1 9   21 2  o 107.582 0.8824 115.763 1.3231  116.630 2.9429  115.056 2.4037  107.939 1.3632 107.226 1.1209 0.7128677      1.764871  
1 1 1 9   21 3  o 71.432  1.0581 50.919  1.0395  52.338  2.4276  49.856  1.8180  72.288  1.6791 70.576  1.2880 1.712379       2.116228  
1 1 1 9   21 4  o 50.994  1.3958 26.116  0.9706  26.433  1.6873  25.686  2.2853  51.376  1.6421 50.612  2.2577 0.7640457      2.791694  
1 1 1 9   21 5  o 42.189  1.1890 17.808  0.6714  17.730  1.1261  17.923  1.6628  42.087  1.3378 42.291  1.9659 -0.2040024     2.377914  
1 1 1 9   21 6  o 60.696  1.7342 37.353  1.2999  38.272  2.0203  35.696  3.6453  61.814  1.6342 59.577  3.0593 2.236588       3.468436  
1 1 1 9   21 7  o 70.684  1.8751 50.179  1.8623  50.243  3.4969  50.106  3.9839  70.752  2.4712 70.616  2.8208 0.1361771      3.750211  
1 1 1 9   21 8  o 27.231  1.2795 7.4451  0.4883  7.6084  0.9130  7.2574  1.0495  27.558  1.6565 26.905  1.9505 0.6527767      2.558939  
1 1 1 9   21 9  o 40.332  1.3462 16.323  0.6935  16.354  1.1027  16.271  1.8686  40.411  1.3644 40.253  2.3210 0.1573486      2.692326  
1 1 1 9   21 10 o 76.963  2.5230 59.486  2.4958  58.454  3.9725  61.231  6.7138  76.250  2.6049 77.676  4.3217 -1.425438      5.046052  
1 1 1 9   21 11 o 7.5065  1.3350 0.5801  0.1574  0.8723  0.2776  0.1973  0.3636  9.3274  1.4882 5.6857  2.2168 3.641659       2.669964  
1 1 1 9   21 12 o 33.328  1.3497 11.146  0.6184  11.013  1.0840  11.322  1.4398  33.121  1.6364 33.535  2.1468 -0.4136620     2.699321  
1 1 1 9   21 13 o 76.989  2.5385 61.094  2.7389  57.963  5.8131  63.884  5.1791  74.947  3.8781 79.032  3.2766 -4.085396      5.076996  
1 1 1 9   21 14 f 27.005  1.1217 7.2845  0.4166  6.8928  0.7220  7.8188  0.9849  26.179  1.3789 27.831  1.7695 -1.651789      2.243303  
1 1 1 9   21 15 o 38.739  1.9338 15.219  0.9967  14.341  1.6349  16.590  2.5535  37.528  2.1783 39.950  3.1959 -2.422729      3.867632  
1 1 1 9   21 16 o 18.570  1.3992 3.4827  0.3634  2.8265  0.6578  4.2929  0.8122  16.637  1.9768 20.503  1.9806 -3.865726      2.798352  
1 1 1 9   21 17 o 7.1813  1.4957 0.5413  0.1636  0.6351  0.3251  0.4461  0.3294  7.7123  2.0657 6.6503  2.1638 1.061961       2.991472  
1 1 1 9   21 18 o 9.4424  1.6777 0.9449  0.2098  1.1588  0.5646  0.8184  0.3339  10.180  2.7202 8.7047  1.9646 1.475457       3.355474  
1 1 1 9   21 19 f 26.529  3.3087 9.4908  1.1925  9.6855  2.2162  9.2639  2.5816  27.812  3.9842 25.245  5.2835 2.566397       6.617396  
1 1 1 9   21 20 o 6.8519  1.7133 0.5069  0.2084  0.4377  0.4503  0.5665  0.3879  6.6190  2.4957 7.0848  2.3481 -0.4657121     3.426690  
1 1 1 9   21 21 o 5.5203  2.3273 0.2081  0.4396  0.2081  0.4396  ?       ?       5.5203  2.3273 ?       ?      ?              ?         
1 1 1 9   22 0  o 95.638  1.5636 91.706  2.1124  98.596  4.3101  85.083  4.1427  99.165  2.1732 92.111  2.2488 7.054283       3.127238  
1 1 1 9   22 1  o 40.311  1.5013 16.361  0.8493  17.480  1.6291  15.142  1.7742  41.765  1.9503 38.857  2.2830 2.908165       3.002627  
1 1 1 9   22 2  o 32.057  1.4013 10.225  0.6255  9.6009  1.1162  11.020  1.4230  30.958  1.8028 33.155  2.1459 -2.197123      2.802636  
1 1 1 9   22 3  o 47.888  1.3536 23.234  0.8645  24.340  1.4691  21.652  2.1008  49.307  1.4898 46.469  2.2605 2.837982       2.707248  
1 1 1 9   22 4  o 72.703  1.4914 53.272  1.5166  56.827  2.8676  49.282  3.2192  75.307  1.9039 70.098  2.2962 5.209099       2.982864  
1 1 1 9   22 5  o 65.085  2.5956 42.491  2.0312  42.033  3.0576  43.396  6.0508  64.722  2.3621 65.448  4.6226 -0.7256241     5.191158  
1 1 1 9   22 6  o 37.488  1.4255 13.925  0.7261  13.121  1.2276  15.091  1.7776  36.191  1.6961 38.785  2.2916 -2.594078      2.850948  
1 1 1 9   22 7  o 65.442  2.9967 43.711  2.2752  44.416  3.3726  42.249  6.9923  66.505  2.5356 64.378  5.4306 2.126366       5.993427  
1 1 1 9   22 8  o 72.257  2.3329 52.974  1.8512  53.478  2.6491  51.804  6.1455  73.038  1.8135 71.476  4.2990 1.561653       4.665862  
1 1 1 9   22 9  o 12.407  1.4850 1.6362  0.2421  2.0542  0.4509  1.1516  0.5226  14.319  1.5746 10.495  2.5182 3.823530       2.969970  
1 1 1 9   22 10 f 17.017  1.5426 2.6693  0.3077  2.2527  0.4378  3.6540  1.0350  14.992  1.4601 19.042  2.7177 -4.049282      3.085117  
1 1 1 9   22 11 f 33.717  1.2086 11.326  0.5625  10.743  0.9830  12.106  1.3149  32.726  1.5018 34.708  1.8942 -1.982067      2.417291  
1 1 1 9   22 12 o 84.997  2.5575 73.800  3.0241  71.297  5.4255  76.953  6.8326  83.582  3.2456 86.413  3.9534 -2.831787      5.115049  
1 1 1 9   22 13 o 14.077  1.1386 1.9568  0.2226  1.5102  0.3916  2.5451  0.5158  12.251  1.5984 15.902  1.6219 -3.651643      2.277130  
1 1 1 9   22 14 o 10.484  1.0464 0.9830  0.1316  0.7456  0.1875  1.5421  0.4416  8.6177  1.0878 12.351  1.7878 -3.733168      2.092770  
1 1 1 9   22 15 o 26.381  1.3182 7.0080  0.4844  6.4438  0.8618  7.7322  1.1061  25.213  1.7091 27.549  2.0074 -2.335638      2.636431  
1 1 1 9   22 16 o 23.591  1.2905 5.6467  0.4276  6.3490  0.9408  5.0615  0.7838  24.909  1.8884 22.274  1.7596 2.635237       2.581100  
1 1 1 9   22 17 f 22.215  1.8388 5.1712  0.5712  5.9649  1.2912  4.5416  1.0242  23.664  2.7281 20.765  2.4662 2.898928       3.677609  
1 1 1 9   22 18 o 24.334  2.9223 7.1491  0.8969  6.8664  2.2605  7.3350  1.4870  22.784  5.0902 25.885  2.8722 -3.101288      5.844682  
1 1 1 9   22 19 o 6.1135  1.4626 0.3875  0.1501  0.4123  0.2728  0.3572  0.3339  6.1926  1.9648 6.0345  2.1672 0.1580267      2.925275  
1 1 1 9   22 20 o 11.331  2.4712 1.8340  0.4356  1.8030  1.0065  1.8576  0.7679  10.907  3.7779 11.755  3.1866 -0.8482933     4.942347  
1 1 1 9   23 0  o 125.606 1.3567 158.593 2.3620  162.687 4.2732  153.533 5.2813  127.454 1.6764 123.759 2.1337 3.695145       2.713469  
1 1 1 9   23 1  o 63.387  1.5667 40.121  1.3758  38.912  2.4405  41.684  3.1537  62.315  1.9582 64.459  2.4462 -2.144154      3.133462  
1 1 1 9   23 2  o 69.540  1.7376 48.624  1.6810  49.533  3.0640  47.520  3.7242  70.286  2.1796 68.794  2.7068 1.492439       3.475255  
1 1 1 9   23 3  o 56.043  1.7863 31.672  1.4024  33.625  2.6618  29.499  2.9641  57.895  2.2988 54.191  2.7348 3.703766       3.572671  
1 1 1 9   23 4  o 90.887  1.2392 83.429  1.4345  80.210  3.8378  85.350  2.2907  89.433  2.1456 92.341  1.2403 -2.908218      2.478326  
1 1 1 9   23 5  o 69.430  2.2632 48.645  1.7970  48.894  2.6283  48.107  5.6822  69.850  1.8814 69.010  4.1170 0.8404770      4.526456  
1 1 1 9   23 6  f 82.778  2.7734 69.953  2.7065  71.400  4.0603  67.059  8.1174  84.337  2.4072 81.220  4.9972 3.116829       5.546737  
1 1 1 9   23 7  o 22.429  1.5618 4.9278  0.4627  4.4998  0.7446  5.6305  1.2226  21.188  1.7570 23.670  2.5825 -2.481300      3.123560  
1 1 1 9   23 8  o 93.523  2.7094 88.862  2.9704  89.593  4.4214  87.366  9.0508  94.449  2.3407 92.597  4.8872 1.851669       5.418810  
1 1 1 9   23 9  o 22.959  1.6634 5.4784  0.4641  5.9041  0.7261  4.7242  1.2864  24.273  1.4957 21.645  2.9715 2.627407       3.326707  
1 1 1 9   23 10 o 30.334  1.7601 9.0475  0.6258  8.6305  0.9155  9.9483  1.9776  29.331  1.5606 31.338  3.1554 -2.006647      3.520175  
1 1 1 9   23 11 o 12.474  1.3719 1.2503  0.1938  0.6061  0.2641  3.0260  0.7278  7.6148  1.7666 17.334  2.0995 -9.718787      2.743852  
1 1 1 9   23 12 o 32.992  1.4438 10.877  0.6089  10.572  0.9605  11.404  1.6634  32.438  1.4805 33.547  2.4793 -1.108360      2.887686  
1 1 1 9   23 13 o 48.834  1.9271 24.351  1.3130  23.966  2.3891  24.820  2.9151  48.507  2.4626 49.162  2.9648 -0.6548615     3.854127  
1 1 1 9   23 14 o 55.467  2.9653 33.286  2.2422  36.794  4.0704  28.984  4.9923  59.345  3.4294 51.589  4.8385 7.756241       5.930624  
1 1 1 9   23 15 f 41.734  2.0494 17.944  1.1494  16.974  1.9164  19.398  2.8721  40.630  2.3584 42.837  3.3523 -2.207649      4.098787  
1 1 1 9   23 16 o 22.671  1.7074 5.4862  0.5211  6.3444  0.9450  4.4312  1.1618  24.871  1.8999 20.472  2.8374 4.398554       3.414714  
1 1 1 9   23 17 o 29.691  2.3213 9.7651  0.9740  10.133  1.9460  9.3969  1.9500  30.314  3.2098 29.069  3.3542 1.245535       4.642540  
1 1 1 9   23 18 o 21.556  2.1363 5.2811  0.6442  5.4335  1.2091  5.1074  1.3787  22.122  2.7328 20.990  3.2843 1.132254       4.272556  
1 1 1 9   23 19 o 16.905  3.2378 0.0000  0.0000  ?       ?       3.5744  1.0556  ?       ?      16.905  3.2378 ?              ?         
1 1 1 9   23 20 o 8.2544  1.8415 0.8349  0.2259  0.9514  0.6369  0.7709  0.3501  8.4667  2.9981 8.0421  2.1391 0.4246464      3.682957  
1 1 1 9   24 0  o 143.449 2.6812 207.234 5.4311  222.988 11.327  192.722 10.434  148.672 3.8094 138.226 3.7743 10.44600       5.362492  
1 1 1 9   24 1  o 12.154  0.9612 1.4781  0.2337  1.4781  0.2337  ?       ?       12.154  0.9612 ?       ?      ?              ?         
1 1 1 9   24 2  o 119.636 3.4819 142.607 4.0509  139.776 5.4315  150.913 15.937  118.034 2.3008 121.237 6.5727 -3.203613      6.963764  
1 1 1 9   24 3  o 37.983  1.6646 14.037  0.8045  12.873  1.2429  16.173  2.2804  35.847  1.7337 40.118  2.8421 -4.271526      3.329123  
1 1 1 9   24 4  o 44.065  1.9096 18.941  0.9682  17.994  1.3976  21.078  3.1519  42.384  1.6487 45.746  3.4449 -3.362469      3.819141  
1 1 1 9   24 5  o 13.722  1.5000 1.8070  0.2054  1.6705  0.2783  2.1918  0.7844  12.920  1.0769 14.525  2.8001 -1.605402      3.000080  
1 1 1 9   24 6  o 43.300  1.4832 19.225  0.8067  20.364  1.2881  17.317  2.1583  45.091  1.4284 41.508  2.5998 3.583466       2.966370  
1 1 1 9   24 7  o 114.062 2.3458 133.694 3.2877  139.661 5.1281  123.035 9.1607  117.957 2.1737 110.167 4.1576 7.789764       4.691584  
1 1 1 9   24 8  o 46.108  1.7545 21.265  0.9836  21.024  1.4924  21.731  2.8852  45.798  1.6294 46.418  3.1078 -0.6192856     3.509061  
1 1 1 9   24 9  o 55.928  1.9330 31.216  1.3866  30.189  2.1915  32.986  3.7753  54.809  1.9992 57.048  3.3089 -2.239140      3.865908  
1 1 1 9   24 10 o 31.561  1.3272 10.104  0.5756  10.736  1.0353  9.3128  1.2962  32.706  1.5828 30.417  2.1307 2.288734       2.654309  
1 1 1 9   24 11 o 28.837  1.4604 8.3043  0.5562  7.9954  0.9074  8.7936  1.4370  28.201  1.6087 29.474  2.4378 -1.272968      2.920746  
1 1 1 9   24 12 o 29.509  1.2453 8.8087  0.5171  9.5359  1.0138  8.0516  1.0554  30.771  1.6473 28.247  1.8681 2.524616       2.490654  
1 1 1 9   24 13 o 21.753  1.3588 4.7745  0.3820  4.7196  0.6129  4.8652  1.0140  21.650  1.4155 21.856  2.3197 -0.2058964     2.717507  
1 1 1 9   24 14 o 35.838  1.6346 13.204  0.8070  13.498  1.4395  12.828  1.8365  36.410  1.9768 35.265  2.6039 1.145000       3.269245  
1 1 1 9   24 15 o 20.666  1.2856 4.3995  0.3689  4.7749  0.6884  3.9658  0.7950  21.675  1.5879 19.656  2.0222 2.019457       2.571114  
1 1 1 9   24 16 f 5.8998  1.4994 0.2985  0.1489  0.2210  0.2368  0.4297  0.4010  5.0476  1.8240 6.7521  2.3803 -1.704439      2.998751  
1 1 1 9   24 17 o 17.455  1.8719 3.2841  0.4608  3.6492  0.9492  2.9395  0.8957  18.432  2.5748 16.479  2.7178 1.953781       3.743843  
1 1 1 9   24 18 o 8.9890  1.7958 0.9068  0.2265  0.8414  0.3648  1.0141  0.5974  8.6757  2.1179 9.3022  2.9007 -0.6264791     3.591637  
1 1 1 9   24 19 o 9.5401  2.1308 1.1520  0.3195  1.1495  0.7364  1.1539  0.5643  9.4268  3.2347 9.6535  2.7745 -0.2267456     4.261642  
1 1 1 9   24 20 o 10.253  2.2378 1.5596  0.3556  1.6050  0.7621  1.5198  0.6668  10.230  3.2880 10.277  3.0364 -0.4687595E-01 4.475600  
1 1 1 9   25 0  o 28.040  2.5151 7.4536  0.8744  6.3972  1.3016  9.6156  2.6639  25.242  2.5782 30.837  4.3193 -5.594507      5.030262  
1 1 1 9   25 1  o 59.602  2.6351 35.819  2.1987  35.829  4.7894  35.811  4.0649  59.569  4.0200 59.634  3.4082 -0.6499100E-01 5.270300  
1 1 1 9   25 2  o 34.877  1.9955 12.323  0.9528  11.518  2.1793  12.949  1.6930  33.829  3.2210 35.924  2.3563 -2.094257      3.990904  
1 1 1 9   25 3  o 65.339  3.0508 42.968  2.0892  42.636  2.9050  43.818  7.4399  65.188  2.2282 65.489  5.6803 -0.3018494     6.101647  
1 1 1 9   25 4  o 63.188  2.2817 39.514  1.4956  38.624  2.0589  41.878  5.4666  62.086  1.6581 64.291  4.2515 -2.205078      4.563376  
1 1 1 9   25 5  o 33.196  1.5288 10.595  0.6066  9.7017  0.8897  12.509  1.9065  31.123  1.4293 35.268  2.7029 -4.145575      3.057562  
1 1 1 9   25 6  o 84.389  3.1400 73.289  2.7745  74.592  3.8893  70.047  9.6800  86.194  2.2561 82.583  5.8608 3.610283       6.280006  
1 1 1 9   25 7  o 52.368  2.4218 27.768  1.3419  27.848  1.8802  27.568  4.6867  52.697  1.7840 52.039  4.5030 0.6578598      4.843547  
1 1 1 9   25 8  o 53.324  1.7462 29.076  1.1205  30.016  1.7119  27.296  3.2436  54.706  1.5647 51.941  3.1224 2.764828       3.492464  
1 1 1 9   25 9  o 23.044  1.6694 5.4528  0.4401  5.6321  0.6500  5.0767  1.3629  23.701  1.3712 22.386  3.0441 1.314482       3.338704  
1 1 1 9   25 10 o 38.634  1.7788 15.224  0.9601  16.765  1.8390  13.540  2.0090  40.742  2.2569 36.525  2.7501 4.216438       3.557630  
1 1 1 9   25 11 o 49.873  2.0162 25.356  1.3898  25.431  2.4801  25.259  3.1615  50.072  2.4766 49.674  3.1822 0.3975601      4.032375  
1 1 1 9   25 12 o 22.259  1.4258 5.0646  0.4218  5.2510  0.7116  4.7932  1.0360  22.825  1.5588 21.693  2.3878 1.132082       2.851588  
1 1 1 9   25 13 o 22.643  1.4260 5.1698  0.4445  4.8945  0.7724  5.5431  1.0470  21.984  1.7569 23.302  2.2467 -1.318094      2.852022  
1 1 1 9   25 14 o 11.287  1.3070 1.3472  0.1901  1.4711  0.3259  1.1738  0.4562  12.071  1.3501 10.503  2.2383 1.567676       2.613974  
1 1 1 9   25 15 o 24.447  1.6016 6.2114  0.5311  6.3052  0.9182  6.0827  1.2594  24.810  1.8506 24.085  2.6146 0.7252254      3.203227  
1 1 1 9   25 16 o 6.3158  1.2986 0.3931  0.1338  0.6710  0.2829  0.1440  0.2537  7.9147  1.8237 4.7170  1.8492 3.197713       2.597211  
1 1 1 9   25 17 o 12.727  1.5699 1.7531  0.2732  1.7622  0.5948  1.7453  0.5052  12.586  2.4504 12.869  1.9631 -0.2826204     3.139736  
1 1 1 9   25 18 o 14.795  1.7795 2.4992  0.3637  2.4436  0.6967  2.5599  0.7608  14.797  2.3542 14.793  2.6691 0.4230499E-02  3.559035  
1 1 1 9   25 19 o 14.858  2.5033 3.0180  0.4790  3.9454  1.3338  2.4984  0.7473  15.628  4.1833 14.088  2.7504 1.539928       5.006514  
1 1 1 9   26 0  o 87.553  3.6187 77.565  4.1537  75.819  6.7526  80.354  10.792  86.614  3.8981 88.493  6.0979 -1.879005      7.237362  
1 1 1 9   26 1  f 86.969  3.1417 77.225  3.5170  74.566  9.2317  78.862  5.6814  85.461  5.4011 88.477  3.2107 -3.016571      6.283360  
1 1 1 9   26 2  o 47.246  2.8214 22.797  1.8111  21.220  4.2132  23.986  3.1766  45.708  4.6088 48.785  3.2557 -3.076622      5.642765  
1 1 1 9   26 3  o 19.649  1.7517 3.3193  0.4010  2.3746  0.5565  5.7551  1.4349  15.390  1.8080 23.907  3.0009 -8.516789      3.503466  
1 1 1 9   26 4  o 62.096  3.2786 38.578  2.7103  42.549  6.9692  36.051  4.4351  64.479  5.4042 59.713  3.7137 4.765850       6.557252  
1 1 1 9   26 5  o 121.487 2.3785 151.866 3.8110  163.955 6.4645  134.504 9.2845  127.726 2.5306 115.248 4.0280 12.47764       4.756997  
1 1 1 9   26 6  o 70.204  1.8368 49.139  1.6939  47.538  2.7485  51.711  4.4149  68.818  1.9969 71.590  3.0835 -2.771339      3.673618  
1 1 1 9   26 7  o 87.320  3.3874 79.386  2.9797  80.653  4.1076  76.038  10.852  89.521  2.2942 85.119  6.3745 4.401268       6.774802  
1 1 1 9   26 8  o 5.3128  1.5214 0.0802  0.1485  0.2471  0.1923  -0.4859 0.6523  5.0621  1.6533 5.5635  2.5545 -0.5013914     3.042872  
1 1 1 9   26 9  o 10.999  1.6927 1.1640  0.2264  0.9182  0.3351  1.6756  0.6974  9.3927  1.8498 12.605  2.8352 -3.212263      3.385334  
1 1 1 9   26 10 o 36.044  1.5039 13.232  0.7398  13.895  1.3068  12.368  1.7050  37.149  1.7588 34.938  2.4400 2.210388       3.007864  
1 1 1 9   26 11 o 25.805  1.3491 6.6891  0.4786  6.4245  0.8320  7.0474  1.1267  25.244  1.6479 26.367  2.1365 -1.122789      2.698233  
1 1 1 9   26 12 o 52.454  2.8978 29.225  1.9025  29.478  2.9958  28.785  5.2135  53.555  2.7969 51.354  5.0760 2.201317       5.795599  
1 1 1 9   26 13 o 12.974  1.0799 1.5961  0.1680  1.3932  0.2446  2.0412  0.5368  11.775  1.0387 14.173  1.8936 -2.398147      2.159822  
1 1 1 9   26 14 o 37.005  2.1430 14.384  1.0558  13.816  1.7474  15.251  2.6676  36.487  2.3946 37.523  3.5546 -1.035625      4.285933  
1 1 1 9   26 15 o 32.585  2.2719 11.697  1.0134  12.920  1.8580  10.231  2.2294  34.898  2.6620 30.272  3.6823 4.625961       4.543782  
1 1 1 9   26 16 o 20.847  1.7570 4.7081  0.4898  5.0493  0.8504  4.2445  1.1553  22.017  1.9312 19.677  2.9357 2.339809       3.513940  
1 1 1 9   26 17 o 20.670  2.1022 4.8930  0.6126  5.4815  1.2938  4.3638  1.1636  21.860  2.9594 19.481  2.9864 2.378485       4.204346  
1 1 1 9   26 18 o 10.264  1.9403 1.2910  0.2866  1.2905  0.5424  1.2915  0.6076  10.340  2.6189 10.188  2.8636 0.1512117      3.880583  
1 1 1 9   26 19 o 14.214  3.5264 4.5967  0.8657  5.8024  2.3402  3.8888  1.3741  13.765  5.5397 14.664  4.3649 -0.8993902     7.052713  
1 1 1 9   27 0  o 32.449  2.0889 10.606  0.9558  10.505  1.9924  10.700  1.8372  32.290  3.0851 32.609  2.8170 -0.3193016     4.177732  
1 1 1 9   27 1  f 76.401  4.2053 59.956  4.5358  58.087  8.7024  61.990  9.4737  75.216  5.7850 77.587  6.1052 -2.371056      8.410681  
1 1 1 9   27 2  o 51.384  2.9590 26.758  2.1447  26.420  4.1023  27.127  4.4942  51.073  4.0161 51.696  4.3468 -0.6225739     5.918085  
1 1 1 9   27 3  o 28.398  1.8121 8.2200  0.7118  6.9503  1.5125  9.3486  1.3446  26.279  2.8778 30.518  2.2030 -4.239094      3.624231  
1 1 1 9   27 4  o 91.604  4.2756 86.634  5.4878  88.313  10.262  84.704  11.796  92.784  5.5300 90.424  6.5225 2.360199       8.551246  
1 1 1 9   27 5  o 55.376  3.7545 31.927  2.7383  29.835  6.7954  33.338  4.5866  53.495  6.3515 57.256  4.0053 -3.761703      7.508950  
1 1 1 9   27 6  o 26.825  1.7344 7.0336  0.5395  6.6561  0.7821  7.8732  1.7397  25.762  1.5179 27.887  3.1191 -2.125675      3.468855  
1 1 1 9   27 7  o 37.087  1.5026 13.814  0.7203  13.726  1.1569  13.958  1.9086  36.985  1.5641 37.189  2.5661 -0.2038994     3.005212  
1 1 1 9   27 8  o 36.284  2.0699 13.092  0.8877  12.553  1.3091  14.228  2.7579  35.318  1.8533 37.251  3.7018 -1.932808      4.139818  
1 1 1 9   27 9  o 21.672  1.5150 4.7387  0.4421  4.7168  0.7487  4.7704  1.0796  21.648  1.7292 21.696  2.4880 -0.4801369E-01 3.029910  
1 1 1 9   27 10 o 27.069  1.2894 7.3241  0.4824  6.8303  0.8428  7.9851  1.1283  26.039  1.6183 28.099  2.0078 -2.060034      2.578771  
1 1 1 9   27 11 o 34.089  1.5945 11.907  0.7494  12.534  1.3541  11.131  1.6781  35.180  1.9245 32.997  2.5428 2.182896       3.188953  
1 1 1 9   27 12 o 21.476  1.3035 4.7242  0.3672  4.8652  0.6076  4.5089  0.9278  21.958  1.3835 20.994  2.2097 0.9643936      2.607045  
1 1 1 9   27 13 o 40.456  2.1166 17.302  1.1647  17.633  2.0299  16.857  2.7326  41.247  2.4607 39.666  3.4446 1.580669       4.233217  
1 1 1 9   27 14 o 5.6374  1.2482 0.2901  0.0906  0.2373  0.1262  0.4244  0.3210  4.7632  1.2918 6.5116  2.1361 -1.748373      2.496335  
1 1 1 9   27 15 o 17.555  1.3774 3.1512  0.3279  2.9123  0.5512  3.5020  0.8097  16.841  1.6364 18.269  2.2160 -1.428328      2.754738  
1 1 1 9   27 16 o 34.037  3.4488 15.377  1.5429  15.639  2.7237  15.033  3.5589  36.080  3.7745 31.993  5.7731 4.086615       6.897524  
1 1 1 9   27 17 o 8.5573  1.4393 0.8104  0.1670  0.7337  0.2857  0.9184  0.4022  8.1539  1.8003 8.9607  2.2462 -0.8067436     2.878684  
1 1 1 9   27 18 o 14.225  3.2425 3.7127  0.7466  4.0198  1.9238  3.5178  1.2201  13.332  5.1199 15.118  3.9802 -1.786020      6.485014  
1 1 1 9   28 0  o 65.465  3.3731 43.577  3.1166  45.318  6.5356  41.990  5.9576  66.681  4.9006 64.249  4.6364 2.431908       6.746231  
1 1 1 9   28 1  o 10.480  1.5668 1.1155  0.2307  0.7102  0.4225  1.6029  0.5081  8.3208  2.4040 12.639  2.0100 -4.318539      3.133550  
1 1 1 9   28 2  o 57.534  2.6842 33.588  2.1521  34.090  3.9405  32.983  4.7421  58.084  3.3921 56.984  4.1609 1.099438       5.368310  
1 1 1 9   28 3  o 32.433  1.7841 10.589  0.8164  10.581  1.5704  10.598  1.7004  32.428  2.4213 32.438  2.6209 -0.9536743E-02 3.568217  
1 1 1 9   28 4  o 23.109  2.0207 5.3733  0.6583  4.8642  1.2410  5.9482  1.4018  21.950  2.8269 24.268  2.8882 -2.317808      4.041451  
1 1 1 9   28 5  f 32.606  2.3110 10.783  1.0517  10.809  2.3206  10.760  1.9234  32.600  3.5591 32.612  2.9489 -0.1169205E-01 4.622089  
1 1 1 9   28 6  o 48.011  2.5440 23.733  1.6544  25.104  2.8953  21.904  3.8602  49.800  2.9070 46.222  4.1757 3.577972       5.087944  
1 1 1 9   28 7  o 28.051  1.5226 7.7031  0.5845  6.3431  0.9795  9.7156  1.4496  25.094  1.9517 31.008  2.3374 -5.913813      3.045103  
1 1 1 9   28 8  o 7.8892  1.2761 0.5813  0.1161  0.4637  0.1637  0.8684  0.3993  6.6882  1.2698 9.0903  2.2139 -2.402079      2.552159  
1 1 1 9   28 9  o 52.581  2.2276 28.376  1.5650  28.300  2.6263  28.489  3.8730  52.754  2.4892 52.409  3.6950 0.3448944      4.455239  
1 1 1 9   28 10 o 22.520  1.3459 5.1329  0.4144  5.1268  0.7213  5.1412  0.9740  22.545  1.5998 22.496  2.1649 0.4887962E-01  2.691884  
1 1 1 9   28 11 o 30.303  1.6428 9.4699  0.6713  9.8247  1.1581  8.9805  1.5972  31.109  1.8613 29.497  2.7075 1.612043       3.285552  
1 1 1 9   28 12 o 21.733  1.3231 4.8437  0.3773  4.9754  0.6242  4.6423  0.9537  22.193  1.4063 21.273  2.2416 0.9201794      2.646238  
1 1 1 9   28 13 o 5.0146  1.1174 0.2385  0.0933  0.3361  0.1500  0.0780  0.2469  5.6502  1.3447 4.3791  1.7850 1.271166       2.234845  
1 1 1 9   28 14 o 13.243  1.1574 1.8203  0.2079  1.9626  0.3678  1.6353  0.4781  13.900  1.3231 12.585  1.8995 1.314953       2.314880  
1 1 1 9   28 15 o 36.162  2.9751 15.730  1.4907  16.533  2.7633  14.789  3.2367  37.921  3.6435 34.402  4.7042 3.518734       5.950178  
1 1 1 9   28 16 o 15.779  1.6248 2.7788  0.3316  2.9858  0.5749  2.4968  0.7834  16.861  1.7050 14.697  2.7665 2.163527       3.249686  
1 1 1 9   28 17 o 7.6620  1.3206 0.6528  0.1350  0.6885  0.2115  0.5898  0.3729  8.1317  1.3004 7.1923  2.2989 0.9394274      2.641212  
1 1 1 9   28 18 o 10.167  1.8504 1.2741  0.2545  1.7082  0.6613  1.0025  0.4138  11.285  2.9115 9.0501  2.2846 2.234656       3.700812  
1 1 1 9   29 0  o 41.936  2.6573 17.867  1.5687  15.391  3.0245  20.535  3.2592  38.895  3.8881 44.977  3.6232 -6.082489      5.314571  
1 1 1 9   29 1  o 31.355  2.1731 9.8620  0.9530  9.0172  1.7183  10.914  2.1399  29.881  2.8751 32.829  3.2592 -2.947437      4.346125  
1 1 1 9   29 2  o 10.580  2.1022 1.1394  0.3163  1.0205  0.5310  1.3145  0.7822  9.8857  2.6365 11.275  3.2752 -1.389166      4.204465  
1 1 1 9   29 3  o 54.012  2.8762 29.306  2.1443  34.166  5.1112  25.794  3.6941  57.692  4.4297 50.332  3.6697 7.359676       5.752337  
1 1 1 9   29 4  o 28.388  1.8411 8.1333  0.7385  8.2316  1.5189  8.0402  1.4374  28.549  2.6602 28.227  2.5461 0.3221512      3.682279  
1 1 1 9   29 5  o 15.161  2.1212 2.4131  0.4372  2.4448  0.8333  2.3781  0.9197  15.299  2.8299 15.022  3.1607 0.2765951      4.242406  
1 1 1 9   29 6  o 29.372  2.2574 8.9964  0.8775  7.8195  2.1029  9.8391  1.5058  27.561  3.8150 31.184  2.4144 -3.623259      4.514829  
1 1 1 9   29 7  o 32.378  2.2191 10.739  1.0095  9.1413  1.9787  12.402  2.0611  29.874  3.3118 34.881  2.9545 -5.007715      4.438160  
1 1 1 9   29 8  o 24.004  1.4979 5.8003  0.4712  5.6871  0.7658  5.9813  1.2247  23.763  1.6113 24.244  2.5256 -0.4816322     2.995836  
1 1 1 9   29 9  o 26.187  1.2212 6.9784  0.4284  7.2111  0.7292  6.6472  1.0382  26.770  1.3620 25.605  2.0274 1.164591       2.442451  
1 1 1 9   29 10 o 29.388  1.4630 8.8241  0.5888  9.0525  1.0382  8.5250  1.3602  29.904  1.7359 28.873  2.3555 1.031479       2.926035  
1 1 1 9   29 11 o 40.355  2.0970 16.842  1.1509  16.268  1.9674  17.651  2.7733  39.772  2.4733 40.937  3.3872 -1.164825      4.194066  
1 1 1 9   29 12 o 36.921  2.0501 14.480  1.0009  14.892  1.6797  13.873  2.4765  37.981  2.2112 35.861  3.4530 2.120277       4.100300  
1 1 1 9   29 13 o 13.017  1.4336 1.8860  0.2330  2.3529  0.4113  1.2757  0.5376  15.224  1.3508 10.809  2.5291 4.414947       2.867259  
1 1 1 9   29 14 o 20.687  1.6065 4.5600  0.4582  4.8986  0.8385  4.1522  1.0103  21.694  1.9325 19.681  2.5668 2.013826       3.212910  
1 1 1 9   29 15 f 11.047  1.4430 1.2987  0.2140  1.1887  0.3689  1.4508  0.5096  10.666  1.7295 11.428  2.3104 -0.7617598     2.886076  
1 1 1 9   29 16 o 8.0246  1.3201 0.6849  0.1463  0.4094  0.2466  1.0864  0.3595  6.1252  1.8544 9.9240  1.8793 -3.798742      2.640158  
1 1 1 9   29 17 o 7.9625  1.3546 0.7283  0.1441  0.7368  0.2352  0.7150  0.3720  8.1986  1.4890 7.7264  2.2633 0.4721684      2.709159  
1 1 1 9   30 0  o 121.812 3.4071 153.846 5.6529  157.783 9.8800  148.581 13.212  124.251 3.9758 119.373 5.5340 4.877678       6.814159  
1 1 1 9   30 1  o 42.760  2.3361 18.568  1.4121  18.422  2.8622  18.710  2.7874  42.583  3.3607 42.937  3.2459 -0.3540840     4.672296  
1 1 1 9   30 2  o 62.856  3.3200 40.670  2.9261  42.385  6.4007  39.227  5.3902  63.938  5.0054 61.774  4.3628 2.163952       6.639902  
1 1 1 9   30 3  o 33.705  2.5010 11.506  1.1687  12.402  2.6971  10.820  2.0623  34.785  3.8769 32.624  3.1607 2.160759       5.002047  
1 1 1 9   30 4  o 9.0430  1.9255 0.6345  0.2397  0.1964  0.3417  1.6641  0.8031  5.5503  2.1520 12.536  3.1936 -6.985251      3.851019  
1 1 1 9   30 5  o 62.431  3.7215 42.309  2.6400  44.422  3.9343  38.000  8.0251  66.035  2.9789 58.827  6.8209 7.208088       7.443048  
1 1 1 9   30 6  o 8.7759  1.7572 0.8007  0.2278  0.7429  0.4430  0.8619  0.4691  8.4750  2.4656 9.0767  2.5042 -0.6017275     3.514329  
1 1 1 9   30 7  o 26.477  2.3493 7.2620  0.8743  6.6320  1.7933  7.8613  1.7061  25.295  3.5447 27.659  3.0843 -2.363270      4.698643  
1 1 1 9   30 8  o 34.911  2.5678 12.870  1.2304  11.589  2.7389  13.915  2.2339  33.093  4.1383 36.729  3.0411 -3.636772      5.135522  
1 1 1 9   30 9  o 20.794  1.3470 4.3743  0.3885  4.2745  0.6932  4.5015  0.8838  20.558  1.6859 21.031  2.1012 -0.4730740     2.693978  
1 1 1 9   30 10 o 12.378  1.0072 1.4664  0.1572  1.2679  0.2377  1.8536  0.4636  11.232  1.0584 13.525  1.7139 -2.293445      2.014335  
1 1 1 9   30 11 o 27.092  1.6747 7.4907  0.5953  7.0892  0.9610  8.1442  1.5641  26.345  1.8240 27.839  2.8092 -1.494179      3.349363  
1 1 1 9   30 12 o 22.957  1.4144 5.3914  0.4254  5.2479  0.6910  5.6212  1.1068  22.707  1.5217 23.206  2.3846 -0.4995747     2.828725  
1 1 1 9   30 13 o 13.797  1.1238 1.8878  0.2022  1.6839  0.3193  2.2402  0.5518  12.879  1.2394 14.714  1.8751 -1.834908      2.247657  
1 1 1 9   30 14 o 15.688  1.2989 2.5557  0.2869  2.3299  0.5351  2.8167  0.6186  14.962  1.7884 16.415  1.8843 -1.453218      2.597846  
1 1 1 9   30 15 o 14.821  1.4782 2.2922  0.2725  2.0741  0.4140  2.7121  0.7971  14.116  1.4666 15.526  2.5669 -1.409264      2.956318  
1 1 1 9   30 16 o 5.6441  1.2044 0.3354  0.1027  0.2343  0.1770  0.4752  0.2448  4.7694  1.5859 6.5188  1.8131 -1.749387      2.408787  
1 1 1 9   30 17 o 11.178  2.0380 1.6778  0.3181  1.6415  0.5444  1.7289  0.7654  11.482  2.4438 10.873  3.2621 0.6083555      4.075973  
1 1 1 9   31 0  o 46.895  2.5737 22.607  1.6961  23.542  3.2398  21.579  3.5595  47.998  3.3749 45.793  3.8866 2.204769       5.147384  
1 1 1 9   31 1  f 17.550  2.1903 3.1858  0.5308  2.8172  1.0283  3.5791  1.0971  16.340  3.2619 18.760  2.9240 -2.420013      4.380598  
1 1 1 9   31 2  f 23.876  2.1170 5.6114  0.6492  6.6142  1.8189  5.0549  1.0095  25.386  3.5826 22.366  2.2567 3.019209       4.234098  
1 1 1 9   31 3  o 51.398  3.4275 27.742  2.4904  28.716  5.0020  26.775  4.9599  52.331  4.7792 50.465  4.9142 1.866047       6.854952  
1 1 1 9   31 4  o 6.2206  1.5677 0.2637  0.1642  0.0507  0.2530  0.6572  0.4674  4.3355  1.7930 8.1057  2.5721 -3.770223      3.135316  
1 1 1 9   31 5  o 42.085  2.5554 18.686  1.4574  21.082  2.6345  15.719  3.2617  45.416  2.9005 38.755  4.2082 6.660976       5.110894  
1 1 1 9   31 6  o 39.479  2.4779 16.422  1.3292  14.524  3.0172  17.917  2.3757  37.158  4.0600 41.801  2.8417 -4.643032      4.955744  
1 1 1 9   31 7  f 15.440  1.5191 2.2892  0.3100  1.8083  0.4877  3.1283  0.8509  13.371  1.8236 17.510  2.4299 -4.138927      3.038109  
1 1 1 9   31 8  o 48.538  3.9102 25.610  2.3769  30.598  6.8547  22.962  3.6386  50.637  6.7685 46.439  3.9176 4.197811       7.820491  
1 1 1 9   31 9  o 21.075  2.4502 4.8274  0.6866  4.1061  1.5147  5.4256  1.2560  19.244  4.0618 22.907  2.7416 -3.662560      4.900460  
1 1 1 9   31 10 o 11.824  1.1951 1.4299  0.1620  1.4019  0.2414  1.4870  0.4929  11.801  1.0228 11.848  2.1604 -0.4664516E-01 2.390282  
1 1 1 9   31 11 o 25.730  1.7482 6.7963  0.5687  6.4634  0.8853  7.3944  1.5902  25.138  1.7610 26.323  3.0207 -1.184826      3.496490  
1 1 1 9   31 12 o 13.687  1.3727 2.0017  0.2306  2.1201  0.3732  1.8104  0.6032  14.449  1.2915 12.926  2.4228 1.522968       2.745475  
1 1 1 9   31 13 o 18.149  1.5784 3.4683  0.3756  3.4294  0.6152  3.5291  0.9642  18.227  1.6877 18.072  2.6677 0.1553440      3.156748  
1 1 1 9   31 14 o 5.5438  1.2882 0.2993  0.1055  0.2521  0.1600  0.3907  0.3098  4.9091  1.4951 6.1786  2.0983 -1.269517      2.576480  
1 1 1 9   31 15 o 12.145  1.8300 1.8157  0.2954  2.1684  0.4958  1.2957  0.7311  14.234  1.7414 10.057  3.2193 4.177382       3.660078  
1 1 1 9   31 16 o 9.1645  1.3081 0.9185  0.1431  0.8534  0.2137  1.0507  0.4335  9.0349  1.1825 9.2940  2.3338 -0.2591305     2.616241  
1 1 1 9   32 0  o 44.071  3.5549 20.706  2.1663  18.754  4.7238  22.360  4.0013  41.823  5.6474 46.319  4.3193 -4.496155      7.109786  
1 1 1 9   32 1  o 32.659  2.7453 10.998  1.2445  10.661  2.2219  11.428  2.8289  32.208  3.4492 33.110  4.2720 -0.9020348     5.490647  
1 1 1 9   32 2  o 29.436  2.1542 8.8584  0.8955  9.6006  1.8398  8.1545  1.7447  30.646  3.0017 28.225  3.0907 2.420622       4.308432  
1 1 1 9   32 3  o 49.200  3.5545 25.940  2.3650  25.348  5.6181  26.370  4.0843  48.167  5.8320 50.234  4.0653 -2.067524      7.109016  
1 1 1 9   32 4  o 36.793  3.0603 14.193  1.5089  15.023  3.7616  13.638  2.5197  37.326  5.0389 36.261  3.4744 1.065147       6.120600  
1 1 1 9   32 5  o 40.984  2.7862 17.673  1.6127  17.811  3.3307  17.543  3.1265  41.079  4.0540 40.889  3.8232 0.1904221      5.572449  
1 1 1 9   32 6  o 32.497  2.6534 11.048  1.2137  10.306  2.2623  11.907  2.6183  31.385  3.6042 33.610  3.8951 -2.224646      5.306780  
1 1 1 9   32 7  o 24.515  1.5613 6.1651  0.5387  5.6396  1.0975  6.6716  1.0578  23.453  2.3399 25.578  2.0679 -2.124842      3.122650  
1 1 1 9   32 8  o 25.145  2.1209 6.6186  0.7468  6.1017  1.5688  7.0882  1.4252  24.114  3.2528 26.176  2.7224 -2.061275      4.241711  
1 1 1 9   32 9  o 24.959  2.6900 6.5420  0.8062  8.1483  2.4082  5.7336  1.2119  26.469  4.7188 23.450  2.5839 3.018841       5.379921  
1 1 1 9   32 10 o 14.930  1.5663 2.2288  0.3186  2.8988  0.8034  1.7884  0.5281  16.678  2.4086 13.183  2.0030 3.495510       3.132665  
1 1 1 9   32 11 o 12.777  1.0548 1.6308  0.1517  1.5750  0.2175  1.7593  0.5015  12.507  0.8693 13.047  1.9221 -0.5394325     2.109528  
1 1 1 9   32 12 o 8.5236  1.2939 0.6842  0.1242  0.5252  0.1733  1.0873  0.4390  7.0797  1.2697 9.9675  2.2548 -2.887818      2.587709  
1 1 1 9   32 13 o 17.668  1.5177 3.2520  0.3366  3.0150  0.5181  3.6914  0.9605  17.065  1.5181 18.270  2.6286 -1.205368      3.035462  
1 1 1 9   32 14 o 6.5927  1.2726 0.4758  0.1177  0.4886  0.1917  0.4554  0.3049  6.7179  1.4670 6.4674  2.0798 0.2505112      2.545152  
1 1 1 9   32 15 o 11.357  1.5505 1.4856  0.2379  1.4695  0.4220  1.5063  0.5454  11.576  1.8227 11.137  2.5087 0.4392881      3.100916  
1 1 1 9   32 16 o 12.624  2.8195 0.0000  0.0000  ?       ?       2.1545  0.6937  ?       ?      12.624  2.8195 ?              ?         
1 1 1 9   33 0  o 15.529  1.8858 2.4987  0.4054  2.4603  0.7867  2.5395  0.8362  15.533  2.5325 15.525  2.7950 0.7367134E-02  3.771687  
1 1 1 9   33 1  o 13.872  1.9666 2.0778  0.3646  2.4588  0.6449  1.5825  0.8386  15.575  2.0703 12.168  3.3441 3.406551       3.933119  
1 1 1 9   33 2  o 8.5258  1.7470 0.7187  0.1972  0.6779  0.2890  0.8062  0.6212  8.0315  1.8381 9.0201  2.9714 -0.9885874     3.493929  
1 1 1 9   33 3  o 23.399  2.0548 5.6387  0.6753  5.5391  1.4376  5.7270  1.2734  23.157  3.1040 23.640  2.6933 -0.4826984     4.109612  
1 1 1 9   33 4  o 12.319  1.6830 1.5817  0.2856  1.6704  0.5441  1.4838  0.6011  12.823  2.1214 11.815  2.6134 1.008132       3.366030  
1 1 1 9   33 5  o 30.178  2.9619 9.7905  1.2599  9.3319  2.5842  10.227  2.4588  29.381  4.3976 30.974  3.9691 -1.592585      5.923861  
1 1 1 9   33 6  o 22.057  1.7713 5.0410  0.5452  4.5369  1.1509  5.4948  1.0360  20.938  2.7484 23.175  2.2352 -2.237152      3.542570  
1 1 1 9   33 7  o 43.462  3.4035 20.927  1.9778  22.445  4.9391  19.913  3.2987  43.909  5.6242 43.014  3.8344 0.8956413      6.806920  
1 1 1 9   33 8  o 8.3612  1.2878 0.7412  0.1536  0.4368  0.3053  1.0498  0.3093  6.5531  2.0785 10.169  1.5210 -3.616186      2.575531  
1 1 1 9   33 9  o 35.101  4.2567 15.636  1.8390  15.203  4.8062  15.904  2.9788  32.431  7.5451 37.771  3.9432 -5.340664      8.513364  
1 1 1 9   33 10 o 10.141  1.6202 1.1134  0.2271  0.9391  0.4334  1.3052  0.4771  9.2871  2.3343 10.995  2.2474 -1.708342      3.240304  
1 1 1 9   33 11 o 13.630  2.4856 1.8519  0.3628  3.1611  1.4750  1.4247  0.4812  15.785  4.4697 11.474  2.1759 4.311564       4.971195  
1 1 1 9   33 12 o 16.018  1.8508 2.5728  0.3744  1.8784  0.5564  4.0013  1.1447  13.282  2.0948 18.755  3.0517 -5.473228      3.701511  
1 1 1 9   33 13 f 5.4075  1.1868 0.2774  0.0827  0.2174  0.1159  0.4266  0.2881  4.5212  1.2437 6.2939  2.0216 -1.772698      2.373550  
1 1 1 9   33 14 o 7.1713  1.3287 0.5791  0.1284  0.6155  0.1971  0.5110  0.3686  7.5704  1.3502 6.7722  2.2889 0.7981687      2.657484  
1 1 1 9   33 15 o 9.5701  2.0803 1.1802  0.2826  1.6483  0.8059  0.9273  0.4353  10.530  3.3809 8.6100  2.4250 1.920052       4.160662  
1 1 1 9   34 0  o 12.350  1.6878 1.4012  0.2734  2.9585  0.8006  0.5934  0.4152  17.034  2.3499 7.6656  2.4234 9.368802       3.375626  
1 1 1 9   34 1  o 23.657  2.5086 5.8318  0.8364  6.3499  1.7881  5.3764  1.5713  24.616  3.6319 22.698  3.4613 1.917765       5.017139  
1 1 1 9   34 2  o 21.819  2.8882 5.1688  0.8687  4.6691  1.7753  5.6475  1.7010  20.478  4.4588 23.160  3.6722 -2.682158      5.776316  
1 1 1 9   34 3  o 7.1476  1.6500 0.4329  0.2169  0.0072  0.4535  0.8232  0.4159  5.4878  2.3407 8.8073  2.3262 -3.319516      3.299953  
1 1 1 9   34 4  o 15.628  2.0058 2.5828  0.4312  2.3751  0.8888  2.7785  0.8374  14.832  3.0973 16.424  2.5493 -1.592154      4.011538  
1 1 1 9   34 5  o 18.097  2.6964 3.5708  0.6531  3.3112  1.1343  3.9230  1.5394  17.481  3.3645 18.712  4.2146 -1.231792      5.392833  
1 1 1 9   34 6  o 32.236  3.1565 11.722  1.4013  10.784  3.0898  12.500  2.5642  30.556  5.0559 33.916  3.7803 -3.359507      6.312924  
1 1 1 9   34 7  o 35.820  3.4077 14.828  1.6163  14.575  3.9650  15.001  2.7286  34.555  5.7372 37.086  3.6787 -2.530930      6.815337  
1 1 1 9   34 8  o 17.068  1.5953 3.0319  0.3842  2.8839  0.7816  3.1749  0.7556  16.631  2.3499 17.506  2.1583 -0.8750305     3.190620  
1 1 1 9   34 9  o 22.095  2.0755 5.2676  0.6057  5.2484  1.5174  5.2804  1.0082  21.725  3.4922 22.465  2.2439 -0.7407074     4.150983  
1 1 1 9   34 10 o 13.195  2.1447 1.8139  0.3365  2.5894  1.0900  1.4676  0.4868  14.740  3.6998 11.650  2.1702 3.089449       4.289375  
1 1 1 9   34 11 o 14.207  2.3256 2.3014  0.4213  2.6759  1.2102  2.1014  0.6462  14.448  4.0351 13.966  2.3133 0.4815893      4.651194  
1 1 1 9   34 12 o 8.2354  1.5803 0.7773  0.1974  0.4854  0.4598  0.9970  0.3460  6.9425  2.5384 9.5282  1.8829 -2.585722      3.160528  
1 1 1 9   34 13 o 11.348  1.4590 1.4324  0.1600  1.4255  0.2176  1.4514  0.6041  11.818  0.9205 10.878  2.7691 0.9405460      2.918087  
1 1 1 9   34 14 o 11.415  2.6471 2.0458  0.4935  2.0651  1.1756  2.0318  0.8505  10.970  4.0533 11.860  3.4056 -0.8903093     5.294113  
1 1 1 9   35 0  o 27.062  2.8471 7.8590  1.0720  7.9509  2.3902  7.7843  1.9437  27.011  4.4244 27.113  3.5844 -0.1019764     5.694182  
1 1 1 9   35 1  o 22.315  2.1161 5.1801  0.6677  5.0567  1.3165  5.3071  1.3548  22.048  2.9856 22.583  2.9996 -0.5351257     4.232162  
1 1 1 9   35 2  o 20.175  2.4952 4.3838  0.6904  3.8608  1.4016  4.8914  1.3605  18.718  3.8748 21.632  3.1447 -2.913769      4.990324  
1 1 1 9   35 3  o 22.001  1.8723 5.0094  0.5805  4.8840  1.1005  5.1494  1.2287  21.743  2.5306 22.258  2.7601 -0.5154705     3.744668  
1 1 1 9   35 4  o 26.202  3.0296 7.7424  1.0790  6.0528  2.0975  9.5323  2.2220  22.771  4.7601 29.633  3.7492 -6.861551      6.059292  
1 1 1 9   35 5  o 34.626  4.4838 15.298  2.1098  14.346  4.5467  16.123  3.9365  32.421  7.2013 36.831  5.3440 -4.409893      8.967526  
1 1 1 9   35 6  o 7.6771  1.5900 0.5800  0.1842  0.9629  0.4529  0.3176  0.3105  9.4425  2.3939 5.9116  2.0933 3.530841       3.179988  
1 1 1 9   35 7  o 5.7391  1.5661 0.2363  0.1784  0.2702  0.3981  0.2088  0.3234  6.0501  2.3277 5.4282  2.0959 0.6219063      3.132240  
1 1 1 9   35 8  o 22.009  3.0253 5.8433  0.9074  4.6811  1.9114  6.8939  1.7277  19.156  4.9534 24.862  3.4745 -5.705769      6.050528  
1 1 1 9   35 9  o 19.240  1.9958 4.1047  0.4932  3.8418  1.1996  4.2882  0.8376  18.251  3.4129 20.230  2.0702 -1.978733      3.991674  
1 1 1 9   35 10 o 12.132  1.6848 1.6231  0.2766  1.8574  0.6133  1.4305  0.5039  12.902  2.4648 11.362  2.2977 1.539521       3.369670  
1 1 1 9   35 11 o 16.514  3.1030 3.8575  0.7304  3.8775  1.7050  3.8426  1.2777  15.847  4.8921 17.181  3.8185 -1.333985      6.205924  
1 1 1 9   35 12 o 7.7265  1.7305 0.6852  0.2136  0.5418  0.5373  0.7798  0.3546  7.2115  2.7242 8.2415  2.1346 -1.030019      3.460927  
1 1 1 9   35 13 o 9.0951  2.1698 1.1015  0.3208  1.2269  0.8156  1.0202  0.5288  9.2798  3.3820 8.9105  2.7191 0.3693266      4.339540  
1 1 1 9   36 0  o 18.707  2.2877 3.7892  0.5856  3.9881  1.1121  3.5678  1.2371  19.482  2.8540 17.932  3.5761 1.549982       4.575345  
1 1 1 9   36 1  o 22.885  2.7196 5.8346  0.8461  6.4109  1.6149  5.2002  1.7774  24.485  3.2976 21.286  4.3257 3.199776       5.439266  
1 1 1 9   36 2  o 28.193  3.8214 9.2740  1.4619  6.8195  2.4768  12.809  3.5675  23.641  5.3609 32.746  5.4473 -9.105509      7.642767  
1 1 1 9   36 3  o 18.310  2.5159 3.7237  0.6260  3.5341  1.1792  3.9383  1.3342  17.868  3.4219 18.751  3.6890 -0.8829365     5.031720  
1 1 1 9   36 4  o 23.706  3.3854 6.6787  1.0952  5.7579  2.1036  7.6789  2.2849  21.846  4.9312 25.566  4.6396 -3.719990      6.770727  
1 1 1 9   36 5  o 15.167  1.5482 2.3386  0.3245  2.8589  0.7757  1.9644  0.5579  16.545  2.3442 13.790  2.0230 2.755489       3.096361  
1 1 1 9   36 6  o 9.1718  1.4872 0.8933  0.1852  1.0440  0.4337  0.7808  0.3234  9.8121  2.2558 8.5315  1.9387 1.280654       2.974454  
1 1 1 9   36 7  o 30.066  4.9977 14.070  2.0859  13.509  4.5682  14.541  3.8385  27.983  7.8474 32.148  6.1909 -4.164867      9.995494  
1 1 1 9   36 8  o 24.635  3.4157 7.7356  1.0770  7.6420  2.7529  7.7957  1.7692  22.992  5.9444 26.279  3.3662 -3.286518      6.831349  
1 1 1 9   36 9  o 7.4948  1.5987 0.6108  0.1900  0.4200  0.4101  0.7755  0.3541  6.6186  2.3995 8.3709  2.1132 -1.752312      3.197421  
1 1 1 9   36 10 o 6.1630  1.4847 0.3596  0.1668  0.1161  0.3340  0.6023  0.3330  4.9827  2.0602 7.3433  2.1383 -2.360672      2.969310  
1 1 1 9   36 11 o 10.232  1.8645 1.2779  0.2713  1.0722  0.6539  1.4238  0.4638  9.2666  3.0485 11.198  2.1475 -1.931424      3.728941  
1 1 1 9   36 12 o 12.542  2.7292 2.3868  0.4904  3.0064  1.5575  2.1021  0.7157  12.312  4.6418 12.772  2.8717 -0.4604788     5.458333  
1 1 1 9   36 13 o 9.5421  2.6473 1.6446  0.5243  1.8466  1.0589  1.4466  1.0384  10.006  3.8113 9.0786  3.6751 0.9271355      5.294527  
1 1 1 9   37 0  o 12.708  1.5298 1.6836  0.2665  1.5617  0.4856  1.8318  0.5908  12.322  1.9705 13.094  2.3406 -0.7719069     3.059656  
1 1 1 9   37 1  o 25.133  3.4712 7.5470  1.1771  6.8209  2.1266  8.4471  2.6365  24.022  4.5906 26.244  5.2082 -2.221806      6.942496  
1 1 1 9   37 2  o 18.544  2.4243 3.8149  0.5838  3.8230  0.9761  3.8029  1.4526  19.059  2.5608 18.029  4.1172 1.030643       4.848588  
1 1 1 9   37 3  o 11.481  1.8218 1.4562  0.2693  1.5907  0.4228  1.2201  0.7422  12.459  1.6966 10.503  3.2246 1.956296       3.643668  
1 1 1 9   37 4  o 14.007  2.5991 2.1735  0.4928  3.0111  1.3059  1.6658  0.7915  15.889  4.0871 12.124  3.2122 3.764264       5.198278  
1 1 1 9   37 5  o 22.934  3.0904 6.2967  0.9278  6.5652  2.2951  6.1145  1.5575  22.418  5.2128 23.450  3.3209 -1.031641      6.180776  
1 1 1 9   37 6  o 9.9286  1.7275 1.0857  0.2406  1.2261  0.5117  0.9610  0.4542  10.527  2.4701 9.3301  2.4157 1.197055       3.455004  
1 1 1 9   37 7  o 7.6540  1.6418 0.6244  0.1959  0.8341  0.4206  0.4416  0.3665  8.6739  2.3616 6.6340  2.2816 2.039873       3.283697  
1 1 1 9   37 8  o 18.466  2.5343 4.0436  0.6033  4.6827  1.5820  3.6497  0.9751  18.840  4.2928 18.092  2.6949 0.7472248      5.068602  
1 1 1 9   37 9  o 5.7217  1.4241 0.3144  0.1457  0.4011  0.2495  0.1926  0.3504  6.0868  1.8697 5.3566  2.1487 0.7301970      2.848284  
1 1 1 9   37 10 o 11.997  2.0744 1.7946  0.3491  1.6994  0.7307  1.8817  0.6686  11.542  3.0993 12.451  2.7581 -0.9088030     4.148856  
1 1 1 9   37 11 o 5.5774  1.5345 0.2734  0.1665  0.4283  0.4146  0.1695  0.2782  6.3636  2.3960 4.7913  1.9177 1.572240       3.068940  
1 1 1 9   37 12 o 11.959  2.9915 2.9030  0.6393  3.4266  1.8454  2.6255  0.9781  11.168  4.7414 12.750  3.6491 -1.581364      5.983057  
1 1 1 9   38 0  o 16.465  2.3853 3.0811  0.5367  3.1748  1.0786  2.9884  1.0683  16.743  3.3394 16.187  3.4070 0.5553093      4.770625  
1 1 1 9   38 1  o 23.677  4.0017 7.5196  1.3129  7.6131  2.3928  7.4058  2.9089  24.530  5.0503 22.825  6.2087 1.704861       8.003365  
1 1 1 9   38 2  o 17.509  2.7611 3.6346  0.6658  3.4650  1.2893  3.8156  1.3767  17.108  3.8597 17.910  3.9494 -0.8028526     5.522257  
1 1 1 9   38 3  o 11.108  2.0044 1.3899  0.3233  0.9732  0.6334  1.8245  0.6604  9.3966  2.9954 12.818  2.6644 -3.421885      4.008897  
1 1 1 9   38 4  o 17.010  2.3745 3.2887  0.5451  3.4084  1.2691  3.1986  0.9557  16.864  3.8465 17.156  2.7851 -0.2926331     4.748940  
1 1 1 9   38 5  o 8.4790  1.8180 0.7891  0.2387  0.6585  0.4715  0.9229  0.4833  7.8634  2.5888 9.0946  2.5532 -1.231168      3.636045  
1 1 1 9   38 6  o 15.089  2.9039 2.9329  0.6237  2.7134  1.0825  3.2313  1.4714  14.776  3.6742 15.403  4.4979 -0.6270819     5.807812  
1 1 1 9   38 7  o 15.834  2.4067 2.9378  0.4779  3.6604  1.3739  2.5524  0.7328  16.462  4.1670 15.206  2.4094 1.255868       4.813494  
1 1 1 9   38 8  o 7.3196  1.4036 0.5878  0.1525  0.8415  0.3350  0.3758  0.2798  8.6703  1.9755 5.9689  1.9943 2.701426       2.807113  
1 1 1 9   38 9  o 6.8763  1.5811 0.5285  0.1788  0.4237  0.3970  0.6144  0.3254  6.4253  2.3579 7.3273  2.1072 -0.9019995     3.162251  
1 1 1 9   38 10 o 6.3470  1.4782 0.4398  0.1656  0.1974  0.3999  0.6111  0.2827  5.4301  2.2503 7.2639  1.9174 -1.833861      2.956423  
1 1 1 9   38 11 o 12.522  3.0514 3.4483  0.6927  4.8190  2.6230  2.9565  0.9412  10.995  5.0781 14.048  3.3849 -3.052714      6.102812  
1 1 1 9   39 0  o 17.734  3.3121 3.9606  0.7982  3.5418  1.2836  4.6493  2.1107  17.191  3.8323 18.278  5.4031 -1.087063      6.624197  
1 1 1 9   39 1  o 20.598  4.5193 6.5390  1.4514  4.4957  2.5414  9.2599  3.3841  17.188  5.9984 24.008  6.7612 -6.819517      9.038525  
1 1 1 9   39 2  o 18.263  3.2074 4.3280  0.8216  4.3304  1.7789  4.3259  1.5267  17.950  4.8430 18.575  4.2066 -0.6249619     6.414885  
1 1 1 9   39 3  o 5.2961  1.2608 0.2665  0.1128  0.1622  0.2048  0.3943  0.2511  4.4897  1.6851 6.1024  1.8759 -1.612671      2.521650  
1 1 1 9   39 4  o 12.713  2.4318 1.9092  0.4265  2.4873  1.0999  1.5431  0.6967  13.991  3.8232 11.436  3.0064 2.554927       4.863681  
1 1 1 9   39 5  o 16.272  2.8862 3.4036  0.6078  4.1083  1.7437  3.0266  0.9330  16.549  4.9153 15.995  3.0266 0.5533829      5.772377  
1 1 1 9   39 6  o 10.387  1.4406 1.1910  0.2048  1.2283  0.3771  1.1466  0.4482  10.753  1.7537 10.021  2.2860 0.7312298      2.881134  
1 1 1 9   39 7  o 14.269  3.1065 2.4814  0.4328  5.3300  2.5438  1.8975  0.5215  15.353  5.8899 13.186  1.9774 2.167058       6.212968  
1 1 1 9   39 8  o 10.019  1.8995 1.2127  0.2649  1.4917  0.6570  1.0242  0.4438  10.778  2.9589 9.2596  2.3828 1.518618       3.799090  
1 1 1 9   39 9  o 10.589  2.6420 1.7341  0.4724  2.0424  1.3098  1.5602  0.7390  10.649  4.1937 10.530  3.2145 0.1186428      5.283937  
1 1 1 9   40 0  o 15.423  3.0095 3.2085  0.6828  2.9225  1.4426  3.4655  1.2963  14.482  4.5058 16.365  3.9909 -1.883224      6.019040  
1 1 1 9   40 1  o 11.974  2.6452 1.8201  0.4911  1.9683  1.1068  1.7019  0.8828  12.265  3.9646 11.683  3.5030 0.5824518      5.290423  
1 1 1 9   40 2  o 5.7252  1.2483 0.3435  0.1137  0.4487  0.2311  0.2415  0.2239  6.4157  1.7524 5.0346  1.7782 1.381117       2.496588  
1 1 1 9   40 3  f 4.9011  1.3162 0.1329  0.1261  -0.0544 0.2055  0.4302  0.3264  3.4157  1.5132 6.3864  2.1539 -2.970716      2.632375  
1 1 1 9   40 4  o 12.289  2.5408 1.8913  0.4225  2.4606  1.2856  1.6126  0.6294  12.958  4.2746 11.621  2.7479 1.336496       5.081667  
1 1 1 9   40 5  o 13.876  3.4816 3.3860  0.8753  3.6172  1.5722  3.0956  1.9749  14.890  4.7164 12.862  5.1228 2.027369       6.963270  
1 1 1 9   40 6  o 13.052  3.1663 2.3389  0.4711  5.3235  3.3070  1.8431  0.5493  13.259  5.9606 12.845  2.1382 0.4131975      6.332507  
1 1 1 9   40 7  o 4.9503  1.1486 0.2065  0.1051  -0.0187 0.1908  0.4827  0.2341  3.3820  1.4811 6.5186  1.7560 -3.136589      2.297209  
1 1 1 9   40 8  o 7.1360  1.3387 0.5950  0.1361  0.5578  0.3177  0.6229  0.2380  6.8519  2.1111 7.4201  1.6469 -0.5681505     2.677478  
1 1 1 9   41 0  o 7.1276  1.6143 0.5676  0.1841  0.6019  0.3332  0.5252  0.4112  7.2972  2.1436 6.9579  2.4143 0.3393421      3.228629  
1 1 1 9   41 1  o 7.3985  1.2066 0.5743  0.1179  0.8130  0.3098  0.4277  0.1903  8.5411  1.8652 6.2559  1.5313 2.285182       2.413260  
1 1 1 9   41 2  o 12.964  2.8421 2.4336  0.5685  2.7431  1.2695  2.1827  1.0295  13.469  4.2341 12.459  3.7923 1.009835       5.684120  
1 1 1 9   41 3  o 7.3413  1.5458 0.6089  0.1698  0.7405  0.3904  0.5076  0.3006  7.9660  2.3139 6.7166  2.0503 1.249334       3.091627  
1 1 1 9   41 4  o 9.9323  1.5085 1.1404  0.2057  1.2197  0.4113  1.0611  0.4114  10.328  2.0642 9.5364  2.2003 0.7917442      3.016978  
1 1 1 9   41 5  o 8.8734  1.8780 0.8211  0.1993  1.7312  0.7598  0.4975  0.2701  11.168  3.2228 6.5788  1.9291 4.589121       3.756035  
1 1 1 9   41 6  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 9   41 7  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 9   42 0  o 3.3334  1.2047 0.0000  0.0000  ?       ?       0.0992  0.1033  ?       ?      3.3334  1.2047 ?              ?         
1 1 1 9   42 1  o 5.7320  2.0640 0.0000  0.0000  ?       ?       0.3434  0.3030  ?       ?      5.7320  2.0640 ?              ?         
1 1 1 9   42 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 9   42 3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 9   42 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 9   43 0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 9   43 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 10  0  0  o 57.034  3.0224 33.506  2.3593  29.260  5.0418  37.241  4.4345  53.409  4.7929 60.660  3.6833 0.000000       0.000000  
1 1 1 10  0  1  o 151.850 3.1502 230.905 6.7013  222.749 12.385  240.522 14.602  148.969 4.1643 154.732 4.7281 0.000000       0.000000  
1 1 1 10  0  2  o 155.140 3.3804 235.339 7.0377  207.987 11.532  278.173 18.059  143.958 4.0121 166.323 5.4417 0.000000       0.000000  
1 1 1 10  0  3  o 289.722 3.0646 845.351 12.462  758.946 25.531  927.743 24.345  275.132 4.6428 304.312 4.0016 0.000000       0.000000  
1 1 1 10  0  4  o 83.481  3.5271 70.787  4.0457  69.123  9.0878  72.122  7.2917  82.452  5.5624 84.510  4.3383 0.000000       0.000000  
1 1 1 10  0  5  o 95.294  1.6468 90.983  2.2039  90.242  4.1424  91.825  4.7096  94.893  2.1852 95.695  2.4644 0.000000       0.000000  
1 1 1 10  0  6  o 122.654 2.5642 148.262 3.8542  141.923 5.8381  160.578 11.342  119.006 2.4552 126.303 4.5025 0.000000       0.000000  
1 1 1 10  0  7  o 128.037 3.1905 165.201 5.7539  164.802 11.843  165.579 11.191  127.857 4.6447 128.217 4.3753 0.000000       0.000000  
1 1 1 10  0  8  o 69.187  2.7178 47.934  2.5843  44.339  4.5157  52.745  6.0421  66.245  3.4278 72.130  4.2184 0.000000       0.000000  
1 1 1 10  0  9  o 28.630  1.8294 8.3290  0.7200  7.5680  1.2884  9.2930  1.6322  27.176  2.4062 30.084  2.7562 0.000000       0.000000  
1 1 1 10  0  10 f 123.157 2.5994 152.523 4.5001  150.397 8.5195  154.902 9.5386  122.284 3.4898 124.030 3.8535 0.000000       0.000000  
1 1 1 10  0  11 o 138.727 3.7970 197.226 7.0436  181.699 16.777  208.463 12.141  133.617 6.3080 143.838 4.2284 0.000000       0.000000  
1 1 1 10  0  12 o 22.793  1.7497 5.4239  0.5437  4.3567  1.0664  6.5342  1.1095  20.332  2.6972 25.254  2.2297 0.000000       0.000000  
1 1 1 10  0  13 o 87.899  2.5360 77.800  3.1353  82.459  6.5769  73.556  5.9917  90.408  3.6503 85.390  3.5214 0.000000       0.000000  
1 1 1 10  0  14 o 21.414  1.7779 4.6523  0.5167  3.4544  0.9123  6.2172  1.1918  18.289  2.5543 24.539  2.4738 0.000000       0.000000  
1 1 1 10  0  15 o 59.903  1.8337 36.186  1.5377  36.334  3.2872  36.056  2.8892  59.986  2.7524 59.820  2.4236 0.000000       0.000000  
1 1 1 10  0  16 o 33.105  1.7993 11.206  0.8243  11.139  1.7867  11.264  1.5302  32.951  2.7482 33.260  2.3232 0.000000       0.000000  
1 1 1 10  0  17 o 37.059  2.0573 14.072  1.0533  14.527  2.3237  13.695  1.9267  37.534  3.1378 36.584  2.6615 0.000000       0.000000  
1 1 1 10  0  18 o 10.694  2.2687 1.4666  0.3146  1.9792  0.6412  0.9726  0.6177  13.246  2.7416 8.1424  3.6155 0.000000       0.000000  
1 1 1 10  0  19 o 24.431  2.0691 6.4211  0.6584  8.0091  1.2994  4.7899  1.3347  27.832  2.3673 21.029  3.3942 0.000000       0.000000  
1 1 1 10  0  20 o 32.117  4.1835 11.113  2.6842  11.113  2.6842  11.113  2.6842  32.117  4.1835 32.117  4.1835 0.000000       0.000000  
1 1 1 10  0  21 o 6.5275  3.3842 0.6677  0.5649  0.6677  0.5649  0.6677  0.5649  6.5275  3.3842 6.5275  3.3842 0.000000       0.000000  
1 1 1 10  0  22 o 10.054  3.5310 1.4124  0.6424  1.4124  0.6424  1.4124  0.6424  10.054  3.5310 10.054  3.5310 0.000000       0.000000  
1 1 1 10  0  23 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 10  1  0  o 144.769 2.6230 210.248 5.2805  208.063 11.768  212.026 9.5782  144.052 4.0848 145.485 3.2918 -1.433334      5.246087  
1 1 1 10  1  1  o 127.758 2.2450 165.603 3.5148  156.582 9.9426  170.535 5.4368  124.972 3.9779 130.543 2.0824 -5.570740      4.489988  
1 1 1 10  1  2  o 79.520  2.8810 62.256  2.6380  66.585  8.4797  60.301  3.8293  81.423  5.2072 77.616  2.4669 3.807320       5.761972  
1 1 1 10  1  3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 10  1  4  o 145.295 2.8176 211.512 5.4280  213.289 13.713  210.349 8.9844  145.704 4.7056 144.887 3.1005 0.8167725      5.635264  
1 1 1 10  1  5  o 117.248 2.0421 137.733 3.2331  137.865 7.8391  137.640 5.5026  117.256 3.3427 117.241 2.3467 0.1503754E-01  4.084244  
1 1 1 10  1  6  o 60.759  1.8725 36.999  1.6077  37.474  3.1598  36.506  3.2731  61.159  2.5833 60.358  2.7114 0.8009415      3.744988  
1 1 1 10  1  7  o 34.849  1.2507 12.134  0.6103  11.855  1.1208  12.468  1.3399  34.414  1.6284 35.285  1.8987 -0.8719254     2.501382  
1 1 1 10  1  8  o 101.555 1.9168 103.385 2.7514  100.085 5.3683  106.855 5.6442  99.896  2.6869 103.214 2.7343 -3.317879      3.833516  
1 1 1 10  1  9  o 95.363  1.3623 91.094  1.8368  89.566  3.6171  92.671  3.7319  94.552  1.9128 96.174  1.9402 -1.622482      2.724521  
1 1 1 10  1  10 o 29.023  1.4767 8.4303  0.6045  8.1297  1.1496  8.7637  1.2751  28.481  2.0182 29.566  2.1563 -1.084974      2.953432  
1 1 1 10  1  11 o 19.185  1.3842 3.5451  0.3605  4.6816  0.9211  2.8143  0.5923  21.609  2.1313 16.761  1.7670 4.848394       2.768496  
1 1 1 10  1  12 o 71.945  1.5882 51.956  1.6118  53.168  3.1225  50.663  3.3313  72.822  2.1440 71.068  2.3438 1.753952       3.176445  
1 1 1 10  1  13 o 131.236 2.8468 174.115 5.2555  170.133 11.080  177.707 9.9976  129.727 4.2705 132.744 3.7657 -3.016190      5.693639  
1 1 1 10  1  14 o 8.3532  1.5847 0.7243  0.1913  0.7768  0.3853  0.6725  0.3798  8.6337  2.2195 8.0726  2.2624 0.5610991      3.169317  
1 1 1 10  1  15 o 105.358 2.6388 112.513 3.9215  101.175 7.7000  124.280 7.9914  99.901  3.8538 110.815 3.6057 -10.91434      5.277629  
1 1 1 10  1  16 o 13.087  1.0970 1.7205  0.2026  1.5669  0.4011  1.8771  0.4092  12.495  1.6051 13.679  1.4958 -1.184285      2.194027  
1 1 1 10  1  17 o 23.017  1.1748 5.3332  0.3803  4.5361  0.7357  6.1861  0.7872  21.230  1.7328 24.805  1.5869 -3.575050      2.349598  
1 1 1 10  1  18 o 34.172  1.4846 11.832  0.7138  11.548  1.3403  12.155  1.5273  33.761  1.9849 34.583  2.2081 -0.8221397     2.969131  
1 1 1 10  1  19 o 14.414  1.7539 2.1268  0.3455  2.6537  0.7999  1.7261  0.6083  16.066  2.4893 12.762  2.4713 3.304232       3.507748  
1 1 1 10  1  20 o 15.589  2.0132 2.6174  0.4220  2.6922  0.7522  2.5219  0.9612  16.106  2.3350 15.071  3.2801 1.034736       4.026337  
1 1 1 10  1  21 o 12.148  2.7109 1.7283  0.5138  1.6609  0.9088  1.8160  1.1821  11.937  3.5490 12.358  4.0989 -0.4201918     5.421843  
1 1 1 10  1  22 o 10.586  2.6086 1.3661  0.4708  1.3820  1.1466  1.3549  0.7987  10.631  3.9880 10.541  3.3639 0.9053326E-01  5.217278  
1 1 1 10  1  23 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 10  2  0  o 212.693 2.8062 452.999 8.0808  456.684 19.518  450.395 13.790  213.342 4.5743 212.044 3.2518 1.297516       5.612304  
1 1 1 10  2  1  o 70.943  1.9810 49.271  1.7362  54.216  5.0923  46.713  2.6344  73.560  3.4613 68.326  1.9278 5.234032       3.961942  
1 1 1 10  2  2  o 115.330 2.8647 133.060 4.1663  134.454 11.518  132.270 6.5274  115.726 4.9762 114.935 2.8396 0.7914124      5.729403  
1 1 1 10  2  3  f 171.796 2.6424 296.205 6.1458  293.566 14.763  298.087 10.529  171.073 4.3148 172.518 3.0515 -1.445206      5.284863  
1 1 1 10  2  4  o 39.225  3.4646 15.204  1.8185  16.858  4.6392  14.139  2.9909  40.915  5.6693 37.536  3.9841 3.378437       6.929231  
1 1 1 10  2  5  f 83.302  2.5327 69.800  2.9246  67.924  6.5479  71.314  5.2851  82.257  3.9802 84.346  3.1330 -2.089447      5.065302  
1 1 1 10  2  6  o 33.717  1.5932 11.532  0.6947  10.776  1.7929  12.010  1.1343  32.792  2.7338 34.642  1.6371 -1.850090      3.186461  
1 1 1 10  2  7  o 72.311  2.8555 52.580  2.9113  53.683  6.1333  51.583  5.5418  73.013  4.2002 71.609  3.8695 1.404205       5.710907  
1 1 1 10  2  8  o 51.352  2.1435 24.958  1.3987  21.050  2.1219  32.518  4.1043  45.831  2.3149 56.874  3.6083 -11.04386      4.286991  
1 1 1 10  2  9  o 45.696  1.5402 20.795  0.9892  23.409  2.1641  18.594  1.8221  48.321  2.2393 43.071  2.1153 5.249908       3.080399  
1 1 1 10  2  10 o 96.388  1.8747 92.636  2.3751  96.131  6.1585  90.442  3.8661  97.782  3.1491 94.993  2.0349 2.788292       3.749346  
1 1 1 10  2  11 o 125.667 2.3242 159.329 4.0860  164.574 7.6250  153.273 8.8035  127.969 2.9792 123.365 3.5681 4.603958       4.648327  
1 1 1 10  2  12 o 126.547 2.1458 160.984 3.7867  160.986 6.9077  160.983 8.3810  126.611 2.7279 126.482 3.3131 0.1286774      4.291653  
1 1 1 10  2  13 f 31.330  1.2180 9.7922  0.5369  8.4041  1.0080  11.374  1.1488  28.964  1.7401 33.696  1.7047 -4.732683      2.435952  
1 1 1 10  2  14 o 13.477  1.1468 1.8752  0.2095  1.3254  0.4320  2.3927  0.4067  11.497  1.8788 15.458  1.3154 -3.961349      2.293503  
1 1 1 10  2  15 o 50.116  1.0742 25.154  0.7608  24.380  1.4777  25.975  1.5680  49.323  1.4980 50.909  1.5401 -1.585587      2.148438  
1 1 1 10  2  16 o 32.013  1.2009 10.286  0.5429  10.406  1.1230  10.174  1.0512  32.189  1.7444 31.836  1.6509 0.3525734      2.401739  
1 1 1 10  2  17 o 48.132  1.2404 23.329  0.8439  22.629  1.6938  24.025  1.6820  47.406  1.7865 48.859  1.7213 -1.453365      2.480819  
1 1 1 10  2  18 o 31.443  1.1826 9.9825  0.5253  10.096  1.0260  9.8633  1.0762  31.635  1.6217 31.251  1.7218 0.3844814      2.365285  
1 1 1 10  2  19 o 21.503  2.0929 4.8070  0.6360  4.8352  1.2481  4.7777  1.2967  21.586  2.8912 21.420  3.0269 0.1661110      4.185823  
1 1 1 10  2  20 o 12.540  1.8521 1.5068  0.2570  1.2381  0.3560  2.2043  0.9241  11.027  1.6140 14.052  3.3341 -3.025252      3.704227  
1 1 1 10  2  21 o 23.874  2.8651 6.7990  0.8260  6.4542  2.2285  7.0021  1.3124  22.178  5.1234 25.570  2.5663 -3.391870      5.730193  
1 1 1 10  2  22 o 6.5568  1.9139 0.2359  0.2899  0.4286  0.6042  0.0582  0.5572  7.1754  2.8411 5.9382  2.5651 1.237182       3.827762  
1 1 1 10  2  23 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 10  3  0  o 76.283  2.0267 58.235  2.0592  58.443  5.1483  58.095  3.4318  76.378  3.3703 76.189  2.2521 0.1889343      4.053494  
1 1 1 10  3  1  o 94.130  1.6859 88.575  2.1701  89.436  5.1183  87.941  3.7675  94.515  2.7077 93.746  2.0094 0.7686615      3.371842  
1 1 1 10  3  2  o 155.316 2.0191 241.542 4.4346  241.196 8.8002  241.892 8.9393  155.206 2.8350 155.427 2.8757 -0.2209320     4.038190  
1 1 1 10  3  3  o 136.758 2.2916 187.078 4.4258  198.200 9.2334  176.840 8.5001  140.652 3.2823 132.863 3.1988 7.788864       4.583248  
1 1 1 10  3  4  o 48.718  1.7532 23.806  1.1970  24.272  2.2369  23.270  2.5750  49.237  2.2716 48.199  2.6712 1.037750       3.506467  
1 1 1 10  3  5  o 92.493  1.9545 87.007  2.2488  81.228  6.1892  90.304  3.5322  89.997  3.4386 94.988  1.8593 -4.991760      3.909075  
1 1 1 10  3  6  o 158.607 2.7435 253.058 5.9688  250.106 13.858  255.292 10.485  157.693 4.3940 159.522 3.2863 -1.828232      5.486949  
1 1 1 10  3  7  o 21.417  1.8652 4.5528  0.4931  4.7595  1.4251  4.4435  0.7539  21.769  3.2732 21.066  1.7894 0.7032051      3.730341  
1 1 1 10  3  8  o 67.755  2.0580 46.879  1.6396  43.714  4.8996  48.471  2.4642  65.933  3.7156 69.577  1.7708 -3.644020      4.115955  
1 1 1 10  3  9  o 56.126  2.5052 31.706  1.9879  32.027  4.0450  31.395  3.9089  56.401  3.5860 55.851  3.4994 0.5498886      5.010498  
1 1 1 10  3  10 o 23.141  1.7112 5.2874  0.5331  5.8464  1.3411  4.9185  0.8849  24.129  2.7791 22.154  1.9973 1.974958       3.422360  
1 1 1 10  3  11 o 65.198  1.8731 42.606  1.7241  40.581  3.3010  44.820  3.6093  63.584  2.5958 66.813  2.7010 -3.228809      3.746146  
1 1 1 10  3  12 o 90.393  1.8477 81.953  2.3591  79.226  4.5488  84.891  4.9008  88.839  2.5601 91.946  2.6650 -3.106529      3.695478  
1 1 1 10  3  13 f 38.957  1.1591 15.208  0.6382  14.653  1.2795  15.760  1.2733  38.247  1.6727 39.668  1.6050 -1.420120      2.318120  
1 1 1 10  3  14 o 43.294  1.1480 18.824  0.7001  19.751  1.3586  17.838  1.4444  44.401  1.5299 42.187  1.7120 2.214191       2.295967  
1 1 1 10  3  15 o 49.157  1.0779 24.213  0.7466  24.354  1.5738  24.085  1.4205  49.288  1.5965 49.026  1.4487 0.2624855      2.155865  
1 1 1 10  3  16 o 16.447  1.2249 2.7213  0.2838  2.6145  0.5887  2.8208  0.5480  16.131  1.8248 16.763  1.6346 -0.6322327     2.449816  
1 1 1 10  3  17 o 44.095  1.3546 19.512  0.8388  18.331  1.5452  20.914  1.8349  42.662  1.8109 45.529  2.0151 -2.866970      2.709291  
1 1 1 10  3  18 o 32.260  1.2937 10.317  0.5586  11.648  1.4305  9.4637  0.9165  33.874  2.1116 30.647  1.4953 3.226564       2.587375  
1 1 1 10  3  19 f 19.424  1.2895 3.7994  0.3507  3.0665  0.6437  4.6767  0.7706  17.378  1.8521 21.470  1.7946 -4.092663      2.578926  
1 1 1 10  3  20 o 10.116  1.9906 1.0777  0.2758  0.9776  0.4342  1.2521  0.7562  9.5255  2.3014 10.706  3.2486 -1.180218      3.981212  
1 1 1 10  3  21 o 23.112  3.0540 6.5208  0.9665  8.4720  2.0206  4.7319  1.8525  27.120  3.7254 19.105  4.8404 8.014986       6.107971  
1 1 1 10  3  22 o 8.4614  2.0705 0.7802  0.2914  0.7092  0.7971  0.8210  0.4592  8.4357  3.2837 8.4871  2.5228 -0.5136299E-01 4.140946  
1 1 1 10  3  23 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 10  4  0  o 190.632 2.0360 363.856 5.4738  363.051 10.491  364.734 11.446  190.422 2.7547 190.841 2.9987 -0.4194946     4.071948  
1 1 1 10  4  1  o 112.414 2.2158 126.324 3.5136  132.520 7.4206  120.752 6.6735  115.021 3.2257 109.806 3.0388 5.215370       4.431630  
1 1 1 10  4  2  o 170.317 2.1511 290.529 5.1799  292.197 10.252  288.827 10.470  170.814 3.0008 169.820 3.0827 0.9946594      4.302110  
1 1 1 10  4  3  o 155.535 1.9314 242.307 4.2448  244.989 8.3311  239.522 8.6543  156.418 2.6631 154.652 2.7980 1.765869       3.862748  
1 1 1 10  4  4  o 33.841  1.3765 11.390  0.6543  10.365  1.2020  12.615  1.4360  32.181  1.8675 35.500  2.0226 -3.318359      2.752916  
1 1 1 10  4  5  o 149.682 2.2702 224.847 4.7032  222.703 10.649  226.544 8.4235  148.997 3.5735 150.368 2.8010 -1.370621      4.540441  
1 1 1 10  4  6  f 115.886 1.5705 134.576 2.5707  137.229 5.0380  131.811 5.2492  117.059 2.1519 114.714 2.2879 2.345070       3.140928  
1 1 1 10  4  7  o 98.065  1.9633 95.235  2.6174  104.179 6.4162  89.072  4.4209  101.859 3.1496 94.271  2.3448 7.588356       3.926535  
1 1 1 10  4  8  o 83.240  4.2439 70.930  2.9455  69.131  13.437  71.435  3.7725  82.046  8.1886 84.434  2.2340 -2.388626      8.487891  
1 1 1 10  4  9  o 63.954  1.8350 41.064  1.6589  39.885  3.3298  42.235  3.3060  63.034  2.6413 64.874  2.5480 -1.839680      3.670002  
1 1 1 10  4  10 o 79.256  3.0329 64.000  3.1784  60.742  7.8998  66.193  5.3181  77.390  5.1039 81.122  3.2779 -3.731537      6.065806  
1 1 1 10  4  11 o 28.300  1.3621 7.8688  0.5143  8.8321  1.3253  7.2580  0.8404  29.678  2.2328 26.923  1.5607 2.755577       2.724173  
1 1 1 10  4  12 o 75.240  1.9829 56.120  1.9593  60.333  5.1443  53.529  3.1646  77.420  3.3223 73.061  2.1657 4.358063       3.965878  
1 1 1 10  4  13 o 33.272  1.3341 11.224  0.6103  10.079  1.3583  12.158  1.1084  31.702  2.1423 34.842  1.5906 -3.139742      2.668172  
1 1 1 10  4  14 o 28.048  1.3184 8.0763  0.5019  6.5907  1.1104  9.3017  0.9159  25.625  2.1666 30.471  1.5029 -4.846777      2.636847  
1 1 1 10  4  15 o 53.059  1.3182 28.275  0.9880  27.339  2.0040  29.185  1.9489  52.187  1.9200 53.932  1.8068 -1.745106      2.636500  
1 1 1 10  4  16 o 48.765  1.2614 24.216  0.8327  21.898  1.9348  25.967  1.4620  46.650  2.0737 50.881  1.4367 -4.231552      2.522763  
1 1 1 10  4  17 o 34.719  1.4595 12.228  0.6923  11.766  1.6082  12.578  1.2155  34.089  2.3588 35.349  1.7193 -1.259758      2.918921  
1 1 1 10  4  18 o 17.124  1.3637 3.0154  0.3189  2.6358  0.7139  3.3219  0.5765  16.100  2.2171 18.148  1.5883 -2.047726      2.727355  
1 1 1 10  4  19 f 9.1379  1.7127 0.8915  0.2296  0.6548  0.4875  1.1022  0.4341  8.0793  2.6323 10.196  2.1918 -2.117190      3.425344  
1 1 1 10  4  20 o 26.694  1.9849 7.5370  0.6207  7.5567  0.9272  7.4971  1.8776  27.204  1.7041 26.184  3.5854 1.019558       3.969811  
1 1 1 10  4  21 o 12.884  2.7051 1.9932  0.5404  2.3443  1.0107  1.5897  1.1613  14.085  3.5793 11.683  4.0569 2.401929       5.410148  
1 1 1 10  4  22 o 12.081  2.1039 1.6886  0.3442  2.2614  0.8677  1.3119  0.5705  13.579  3.2363 10.583  2.6892 2.995599       4.207739  
1 1 1 10  4  23 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 10  5  0  o 232.142 2.0779 539.690 6.8191  536.609 13.828  542.688 13.453  231.483 2.9869 232.802 2.8894 -1.318253      4.155728  
1 1 1 10  5  1  o 143.199 2.2471 204.420 4.5065  193.767 8.2192  217.350 9.9766  139.104 2.9543 147.294 3.3866 -8.189987      4.494168  
1 1 1 10  5  2  o 141.842 2.0785 201.439 4.1651  203.186 8.5777  199.788 8.0965  142.435 3.0111 141.249 2.8660 1.185928       4.157017  
1 1 1 10  5  3  o 23.396  0.8606 5.4783  0.2845  5.6125  0.5614  5.3404  0.5768  23.687  1.1850 23.106  1.2482 0.5816994      1.721108  
1 1 1 10  5  4  o 25.744  1.2751 6.6047  0.4624  5.8517  0.8678  7.4632  0.9896  24.181  1.7945 27.308  1.8119 -3.127048      2.550100  
1 1 1 10  5  5  o 66.729  2.4564 44.425  2.2391  46.249  5.3456  43.110  3.8531  67.872  3.9380 65.585  2.9375 2.286407       4.912896  
1 1 1 10  5  6  o 187.011 1.9443 350.426 5.1305  355.952 10.725  345.358 9.8356  188.407 2.8462 185.616 2.6495 2.790802       3.888501  
1 1 1 10  5  7  o 94.840  1.3719 89.719  1.8314  96.970  3.9537  83.462  3.4116  98.390  2.0092 91.291  1.8685 7.099380       2.743786  
1 1 1 10  5  8  o 153.458 2.8390 236.943 5.9154  237.690 14.161  236.408 10.159  153.505 4.6126 153.412 3.3110 0.9298706E-01  5.677946  
1 1 1 10  5  9  o 63.396  1.7921 40.320  1.6047  43.451  3.2863  37.333  3.1361  65.803  2.4971 60.989  2.5711 4.813942       3.584105  
1 1 1 10  5  10 o 70.311  1.9837 49.547  1.9680  46.958  3.7428  52.418  4.1502  68.386  2.7366 72.237  2.8726 -3.851585      3.967449  
1 1 1 10  5  11 o 42.186  1.2100 17.826  0.7205  17.849  1.3915  17.801  1.4940  42.217  1.6481 42.156  1.7720 0.6092072E-01  2.419953  
1 1 1 10  5  12 o 39.800  1.2963 15.883  0.7279  15.597  1.5059  16.151  1.4089  39.449  1.9087 40.150  1.7546 -0.7009888     2.592602  
1 1 1 10  5  13 o 38.619  1.4168 14.735  0.7410  16.246  1.8373  13.714  1.2419  40.239  2.2830 37.000  1.6783 3.239204       2.833501  
1 1 1 10  5  14 o 108.006 2.4882 119.131 3.6767  108.292 8.3293  127.697 6.5821  103.394 4.0280 112.618 2.9223 -9.224632      4.976388  
1 1 1 10  5  15 o 25.214  1.4173 6.4511  0.4963  5.6927  1.0612  7.1174  0.9323  23.795  2.2298 26.634  1.7502 -2.839087      2.834663  
1 1 1 10  5  16 o 19.840  1.2539 4.1716  0.3143  3.1184  0.7757  4.8889  0.5283  17.594  2.2044 22.087  1.1959 -4.493004      2.507884  
1 1 1 10  5  17 f 38.231  1.3051 14.761  0.6988  15.114  1.3054  14.353  1.5039  38.750  1.6844 37.712  1.9939 1.037888       2.610191  
1 1 1 10  5  18 o 28.608  1.1296 8.2773  0.4421  8.1134  1.0303  8.4005  0.7743  28.323  1.8189 28.894  1.3399 -0.5715008     2.259138  
1 1 1 10  5  19 o 30.168  1.9312 9.3864  0.7490  9.2700  1.1978  9.5806  1.9991  30.164  1.9855 30.172  3.3129 -0.7646561E-02 3.862314  
1 1 1 10  5  20 o 53.721  3.9644 35.939  2.6698  38.353  4.4006  32.216  6.7880  58.915  3.7347 48.527  6.9941 10.38863       7.928761  
1 1 1 10  5  21 o 10.708  2.3896 1.1873  0.3854  2.1217  1.0533  0.6481  0.6079  13.299  3.7808 8.1170  2.9235 5.182186       4.779222  
1 1 1 10  5  22 o 9.3311  2.1839 0.9739  0.3558  1.6080  0.7695  0.4287  0.6617  11.380  3.2304 7.2824  2.9396 4.097502       4.367739  
1 1 1 10  5  23 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 10  6  0  o 218.967 2.1434 480.168 6.6370  480.287 13.201  480.048 13.348  218.996 3.0140 218.938 3.0484 0.5810547E-01  4.286770  
1 1 1 10  6  1  o 113.093 2.3022 127.843 3.5976  130.372 8.2670  125.894 6.3693  114.058 3.6240 112.128 2.8402 1.929375       4.604378  
1 1 1 10  6  2  o 118.386 2.1516 140.277 3.5994  134.758 6.9850  146.145 7.4263  115.987 3.0111 120.784 3.0742 -4.796951      4.303181  
1 1 1 10  6  3  f 88.510  1.7367 78.284  2.1511  80.411  4.7352  76.513  3.9417  89.600  2.6424 87.420  2.2544 2.179176       3.473472  
1 1 1 10  6  4  o 22.602  1.3055 5.1002  0.4152  5.3295  0.8925  4.9008  0.7765  23.075  1.9338 22.129  1.7544 0.9458027      2.611063  
1 1 1 10  6  5  o 162.827 2.4327 266.071 5.5899  268.234 10.806  263.752 11.580  163.534 3.3040 162.121 3.5714 1.412842       4.865303  
1 1 1 10  6  6  o 107.011 2.2962 114.470 3.3955  111.074 5.9867  118.922 7.8449  105.234 2.8445 108.789 3.6055 -3.555580      4.592486  
1 1 1 10  6  7  o 44.696  1.2832 19.983  0.8097  20.622  1.6907  19.396  1.5538  45.379  1.8629 44.012  1.7652 1.366207       2.566406  
1 1 1 10  6  8  o 55.688  1.5884 31.045  1.2331  31.426  2.7435  30.734  2.2398  55.986  2.4502 55.389  2.0219 0.5974045      3.176711  
1 1 1 10  6  9  o 110.091 2.3247 121.779 3.5942  124.223 7.7613  119.670 6.6943  111.076 3.4937 109.106 3.0678 1.969559       4.649465  
1 1 1 10  6  10 o 151.303 2.4439 229.853 5.0128  226.917 8.5564  234.008 12.104  150.299 2.8464 152.306 3.9735 -2.006821      4.887850  
1 1 1 10  6  11 o 74.400  1.6888 55.365  1.7672  58.094  3.8124  53.007  3.2944  76.092  2.5051 72.707  2.2655 3.385628       3.377572  
1 1 1 10  6  12 o 65.760  1.7627 43.362  1.6349  42.316  3.1159  44.517  3.4397  64.936  2.3993 66.584  2.5830 -1.648712      3.525377  
1 1 1 10  6  13 o 88.042  1.8114 77.876  2.2544  79.242  4.4649  76.483  4.5535  88.829  2.5132 87.254  2.6093 1.574532       3.622787  
1 1 1 10  6  14 o 70.774  1.6762 50.271  1.6675  50.986  3.5782  49.648  3.1227  71.225  2.5119 70.323  2.2202 0.9022751      3.352452  
1 1 1 10  6  15 o 77.190  1.7402 60.119  1.8501  60.907  3.2834  59.102  4.2383  77.843  2.1090 76.538  2.7687 1.304474       3.480489  
1 1 1 10  6  16 o 53.253  1.4190 28.579  1.0661  27.676  2.1932  29.432  2.0746  52.419  2.0920 54.087  1.9179 -1.667976      2.838050  
1 1 1 10  6  17 o 50.622  1.6198 26.126  1.1436  23.897  2.4422  28.089  2.1508  48.512  2.5171 52.733  2.0393 -4.220695      3.239505  
1 1 1 10  6  18 o 57.135  2.0971 33.698  1.6465  33.267  3.7922  34.029  2.9099  56.575  3.3515 57.695  2.5218 -1.120621      4.194248  
1 1 1 10  6  19 o 22.796  1.6355 5.3347  0.5246  6.1871  1.0975  4.5541  1.0050  24.559  2.2343 21.033  2.3891 3.526718       3.271049  
1 1 1 10  6  20 o 11.117  2.0389 1.3069  0.2900  1.2092  0.4341  1.5037  0.8737  10.641  2.1148 11.593  3.4866 -0.9523525     4.077855  
1 1 1 10  6  21 o 8.0481  2.0343 0.6417  0.2937  0.5929  0.6019  0.6883  0.5736  7.9028  2.9028 8.1933  2.8508 -0.2905011     4.068547  
1 1 1 10  6  22 o 6.9964  2.0613 0.3036  0.3161  0.0962  0.5128  0.6368  0.8243  5.7938  2.4807 8.1989  3.2927 -2.405045      4.122643  
1 1 1 10  6  23 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 10  7  0  o 176.036 2.2773 310.387 5.6655  312.643 11.609  308.237 11.066  176.655 3.2857 175.418 3.1543 1.236710       4.554691  
1 1 1 10  7  1  o 91.804  2.1254 84.250  2.7543  90.072  5.7803  78.951  5.2614  94.825  3.0479 88.782  2.9631 6.042870       4.250796  
1 1 1 10  7  2  o 63.246  2.0426 40.097  1.8019  40.332  3.2953  39.814  3.9760  63.461  2.5963 63.030  3.1540 0.4311295      4.085193  
1 1 1 10  7  3  o 107.612 1.6803 115.434 2.5256  110.331 4.5702  121.737 5.6453  104.978 2.1767 110.246 2.5603 -5.268318      3.360561  
1 1 1 10  7  4  o 97.912  2.0369 95.583  2.6717  93.550  4.4627  98.616  6.6574  96.657  2.3085 99.167  3.3566 -2.509682      4.073843  
1 1 1 10  7  5  o 126.225 1.9507 159.542 3.4762  164.270 7.2540  155.191 6.6749  128.011 2.8334 124.439 2.6820 3.572159       3.901412  
1 1 1 10  7  6  o 123.657 1.9977 153.365 3.4924  151.158 6.8550  155.658 7.1196  122.755 2.7921 124.559 2.8579 -1.804489      3.995449  
1 1 1 10  7  7  o 53.673  1.4214 29.003  1.0662  27.040  2.2792  30.728  2.0032  51.949  2.1937 55.396  1.8081 -3.446251      2.842824  
1 1 1 10  7  8  o 75.148  1.9028 55.269  1.7701  61.490  5.1904  52.050  2.6862  78.210  3.3183 72.086  1.8632 6.124229       3.805553  
1 1 1 10  7  9  o 71.501  1.5905 51.196  1.5163  50.905  2.5288  51.632  3.7873  71.285  1.7737 71.716  2.6405 -0.4309998     3.180921  
1 1 1 10  7  10 o 101.855 2.4050 104.382 3.4317  103.947 6.3529  104.893 7.4633  101.676 3.1241 102.034 3.6573 -0.3579559     4.809963  
1 1 1 10  7  11 o 97.304  2.1421 94.971  2.4295  94.663  3.5863  95.619  7.5323  97.207  1.8447 97.400  3.8667 -0.1928177     4.284154  
1 1 1 10  7  12 o 46.383  1.2283 21.418  0.8002  23.683  1.7573  19.525  1.4693  48.616  1.8073 44.150  1.6640 4.465847       2.456678  
1 1 1 10  7  13 o 115.769 2.7270 135.028 4.4133  140.147 9.7831  130.820 8.0405  117.664 4.1572 113.874 3.5304 3.790108       5.454044  
1 1 1 10  7  14 o 78.826  2.2639 62.702  2.3572  62.956  3.8968  62.312  5.9662  79.157  2.4614 78.495  3.8003 0.6619339      4.527843  
1 1 1 10  7  15 o 40.977  1.1087 16.893  0.6348  17.440  1.1791  16.254  1.3752  41.710  1.4134 40.244  1.7086 1.466812       2.217441  
1 1 1 10  7  16 f 76.323  2.2443 59.714  2.3983  66.824  4.6805  52.242  4.9187  81.133  2.8844 71.512  3.4390 9.621040       4.488533  
1 1 1 10  7  17 o 29.564  1.4931 8.8996  0.6183  7.7455  1.2623  10.008  1.2120  27.645  2.2832 31.484  1.9248 -3.839548      2.986280  
1 1 1 10  7  18 o 9.4133  1.0967 0.9300  0.1350  0.7902  0.3123  1.0365  0.2378  8.6708  1.8549 10.156  1.1706 -1.485021      2.193437  
1 1 1 10  7  19 o 8.3114  1.7488 0.7096  0.2124  0.8432  0.5305  0.6204  0.3544  8.9489  2.7220 7.6739  2.1965 1.274960       3.497673  
1 1 1 10  7  20 o 27.560  1.8866 8.0347  0.6829  8.0193  1.1246  8.0586  1.7383  27.853  2.0189 27.266  3.1877 0.5869884      3.773223  
1 1 1 10  7  21 o 15.243  2.6026 2.7672  0.5537  2.9021  1.1751  2.6469  1.0471  15.518  3.8093 14.969  3.5472 0.5487194      5.205135  
1 1 1 10  7  22 o 7.9986  2.0065 0.7135  0.2851  0.6702  0.5521  0.7597  0.5895  7.8086  2.7886 8.1886  2.8858 -0.3800302     4.013051  
1 1 1 10  7  23 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 10  8  0  o 68.489  1.5289 46.968  1.4785  46.424  3.0442  47.482  2.8746  68.101  2.2351 68.877  2.0868 -0.7759705     3.057828  
1 1 1 10  8  1  o 103.916 2.0287 108.143 2.9644  107.578 5.5755  108.783 6.3298  103.637 2.6899 104.194 3.0375 -0.5561676     4.057353  
1 1 1 10  8  2  o 197.921 2.8029 392.723 7.8216  382.528 14.860  404.052 16.514  195.242 3.8055 200.600 4.1161 -5.358231      5.605702  
1 1 1 10  8  3  o 137.121 1.8009 188.315 3.4919  192.667 7.0323  184.022 6.9360  138.695 2.5352 135.546 2.5585 3.149261       3.601830  
1 1 1 10  8  4  o 66.147  2.1066 43.870  1.9449  43.985  3.5603  43.732  4.2865  66.257  2.6867 66.037  3.2455 0.2201996      4.213259  
1 1 1 10  8  5  o 22.837  1.4196 5.2995  0.4491  4.2762  0.9260  6.2633  0.8721  20.661  2.2409 25.013  1.7433 -4.352369      2.839120  
1 1 1 10  8  6  o 105.712 2.2461 112.027 3.3098  114.202 7.3830  110.260 5.9991  106.599 3.4630 104.826 2.8615 1.773148       4.492262  
1 1 1 10  8  7  o 97.411  1.4991 93.844  1.8120  99.250  5.2142  90.964  2.7772  99.487  2.6206 95.335  1.4565 4.152443       2.998131  
1 1 1 10  8  8  o 50.422  2.4215 25.437  1.6093  26.259  4.1422  24.915  2.6318  51.021  4.0593 49.823  2.6412 1.197861       4.842933  
1 1 1 10  8  9  o 28.650  1.4897 8.2296  0.6032  8.1495  1.2268  8.3071  1.1867  28.511  2.1514 28.789  2.0611 -0.2772427     2.979360  
1 1 1 10  8  10 f 129.550 1.9003 168.565 3.4800  164.354 7.0046  172.723 6.9158  127.931 2.7377 131.168 2.6362 -3.236870      3.800582  
1 1 1 10  8  11 o 67.059  1.7548 45.272  1.6327  46.522  2.9639  43.739  3.6352  68.119  2.1755 65.999  2.7540 2.120018       3.509618  
1 1 1 10  8  12 o 29.972  1.3006 9.0008  0.5498  8.9851  1.0553  9.0180  1.1481  29.947  1.7619 29.997  1.9136 -0.4968834E-01 2.601187  
1 1 1 10  8  13 o 103.913 2.1625 108.363 3.1584  114.356 6.8502  103.235 5.8603  106.533 3.2151 101.293 2.8928 5.239784       4.324908  
1 1 1 10  8  14 o 21.379  1.3205 4.5525  0.3940  4.9117  0.8887  4.2664  0.7077  22.127  2.0082 20.631  1.7151 1.495781       2.640924  
1 1 1 10  8  15 o 30.680  1.4608 9.5490  0.5940  9.0530  1.4701  9.8852  0.9968  29.971  2.4526 31.389  1.5878 -1.418545      2.921661  
1 1 1 10  8  16 o 14.382  1.4079 2.0163  0.2775  2.6542  0.6872  1.5843  0.4654  16.220  2.1183 12.544  1.8550 3.675724       2.815704  
1 1 1 10  8  17 f 29.780  1.2609 8.9159  0.5278  9.4401  1.1458  8.4682  0.9784  30.575  1.8738 28.985  1.6877 1.589991       2.521853  
1 1 1 10  8  18 o 35.641  1.7810 12.973  0.8909  15.584  1.9089  10.688  1.6708  39.016  2.4462 32.266  2.5891 6.750141       3.561947  
1 1 1 10  8  19 o 35.501  1.9495 13.165  0.9672  12.875  1.7679  13.516  2.1356  35.205  2.5108 35.798  2.9829 -0.5925941     3.899012  
1 1 1 10  8  20 o 11.564  1.4109 1.3619  0.2200  1.9464  0.5313  0.9489  0.3754  13.730  1.9349 9.3974  2.0539 4.332544       2.821758  
1 1 1 10  8  21 o 29.486  3.0358 10.658  1.2551  10.188  2.3195  11.212  2.7349  29.173  3.9754 29.798  4.5891 -0.6256351     6.071515  
1 1 1 10  8  22 o 6.7976  1.8754 0.4126  0.2421  0.4498  0.6784  0.3919  0.3764  7.3057  2.9652 6.2896  2.2971 1.016126       3.750859  
1 1 1 10  8  23 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 10  9  0  o 181.996 1.9851 331.845 5.1093  330.351 10.225  333.338 10.212  181.585 2.8155 182.407 2.7994 -0.8212738     3.970281  
1 1 1 10  9  1  o 37.762  1.5027 14.345  0.7710  14.714  1.3376  13.843  1.8200  38.345  1.7442 37.179  2.4475 1.165119       3.005419  
1 1 1 10  9  2  o 96.343  1.9919 91.418  2.3585  87.870  3.5774  98.282  6.9226  93.697  1.9090 98.990  3.4966 -5.292145      3.983786  
1 1 1 10  9  3  o 141.127 2.0146 199.454 4.0105  196.599 7.6686  202.584 8.4072  140.080 2.7372 142.174 2.9567 -2.093765      4.029174  
1 1 1 10  9  4  o 150.333 2.1074 225.430 4.3733  235.929 10.159  217.494 7.6789  153.343 3.3126 147.324 2.6061 6.018829       4.214894  
1 1 1 10  9  5  o 166.639 2.7717 278.887 6.2831  276.492 10.803  282.216 15.017  165.939 3.2551 167.339 4.4871 -1.400101      5.543456  
1 1 1 10  9  6  o 97.680  2.1663 94.462  2.7455  90.341  4.3759  101.402 7.3685  94.943  2.3045 100.418 3.6689 -5.474831      4.332647  
1 1 1 10  9  7  o 11.823  1.4291 1.4390  0.2290  1.2745  0.4902  1.5832  0.4297  11.072  2.2911 12.575  1.7087 -1.503026      2.858141  
1 1 1 10  9  8  o 61.786  1.6895 38.171  1.4673  36.379  2.7241  40.264  3.1805  60.229  2.2615 63.343  2.5106 -3.113789      3.378926  
1 1 1 10  9  9  o 166.238 2.3841 278.120 5.6032  284.213 11.164  271.980 11.249  168.081 3.3209 164.394 3.4215 3.687454       4.768114  
1 1 1 10  9  10 o 60.535  1.5656 36.971  1.2981  38.371  2.2966  35.151  2.9856  61.886  1.8555 59.184  2.5223 2.701283       3.131278  
1 1 1 10  9  11 o 76.608  1.9580 58.966  2.0920  59.127  3.8209  58.771  4.6231  76.756  2.4890 76.459  3.0233 0.2970123      3.916014  
1 1 1 10  9  12 o 53.953  1.4966 29.241  1.1379  30.488  2.2078  27.915  2.3481  55.149  2.0017 52.756  2.2254 2.393387       2.993198  
1 1 1 10  9  13 o 80.248  1.7559 64.709  1.9899  65.047  3.8671  64.352  4.0992  80.475  2.4027 80.020  2.5614 0.4550552      3.511894  
1 1 1 10  9  14 o 45.804  1.1498 21.081  0.7414  22.179  1.4352  19.907  1.5337  47.048  1.5253 44.561  1.7209 2.487587       2.299544  
1 1 1 10  9  15 o 63.567  1.5373 40.619  1.3474  41.055  3.1053  40.285  2.3802  63.816  2.4330 63.317  1.8796 0.4988899      3.074503  
1 1 1 10  9  16 f 99.107  3.3795 102.025 4.6790  112.567 10.548  93.621  8.4094  103.359 5.1025 94.855  4.4328 8.503883       6.759055  
1 1 1 10  9  17 o 32.755  1.2842 10.949  0.5829  9.7257  1.2583  12.004  1.0861  30.992  2.0301 34.517  1.5732 -3.525171      2.568315  
1 1 1 10  9  18 o 11.169  1.5260 1.2844  0.2196  1.3598  0.5730  1.2375  0.3561  11.277  2.5931 11.060  1.6096 0.2168217      3.052053  
1 1 1 10  9  19 o 13.807  1.0912 1.7482  0.1938  0.9852  0.2952  3.2052  0.5637  9.8545  1.4979 17.759  1.5871 -7.904412      2.182369  
1 1 1 10  9  20 o 29.136  1.6599 8.8151  0.6654  8.1841  1.1511  9.6795  1.5769  28.078  2.0497 30.193  2.6113 -2.114609      3.319704  
1 1 1 10  9  21 o 9.2457  2.4822 0.8020  0.4157  1.4769  1.1342  0.4115  0.6562  11.116  3.9944 7.3758  2.9479 3.739906       4.964426  
1 1 1 10  9  22 o 11.312  2.3911 1.6569  0.4023  1.8704  0.9584  1.5024  0.6934  11.690  3.6797 10.933  3.0544 0.7573347      4.782243  
1 1 1 10  9  23 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 10  10 0  o 58.173  1.8589 34.088  1.4836  32.532  3.4018  35.292  2.6311  56.975  2.9853 59.372  2.2158 -2.396519      3.717773  
1 1 1 10  10 1  o 53.196  1.7725 28.164  1.3198  30.502  2.9418  26.261  2.3936  55.181  2.6656 51.212  2.3370 3.969463       3.544997  
1 1 1 10  10 2  o 31.368  1.5022 9.9137  0.6568  9.1486  1.4131  10.578  1.2272  30.226  2.3376 32.509  1.8874 -2.283590      3.004411  
1 1 1 10  10 3  o 156.725 2.4168 246.491 5.3372  247.135 10.183  245.781 11.216  156.967 3.2437 156.484 3.5837 0.4828796      4.833671  
1 1 1 10  10 4  o 65.989  2.0437 43.676  1.9065  43.722  3.7563  43.629  3.8716  66.027  2.8445 65.951  2.9352 0.7611084E-01  4.087374  
1 1 1 10  10 5  o 92.573  1.5657 85.952  1.9695  85.386  4.6939  86.361  3.3933  92.280  2.5433 92.866  1.8270 -0.5860062     3.131485  
1 1 1 10  10 6  o 83.126  1.5818 68.885  1.7353  70.902  4.4542  67.597  2.8430  84.085  2.6486 82.168  1.7300 1.916656       3.163543  
1 1 1 10  10 7  o 101.038 2.2898 102.297 3.2577  108.360 6.9910  97.007  6.1005  103.812 3.3671 98.263  3.1042 5.548393       4.579675  
1 1 1 10  10 8  o 54.170  1.7486 29.455  1.3380  29.863  2.6152  29.028  2.7396  54.559  2.3966 53.781  2.5470 0.7789230      3.497294  
1 1 1 10  10 9  o 31.762  1.2494 10.056  0.5573  8.3727  1.0397  12.002  1.2012  28.910  1.7981 34.614  1.7351 -5.704802      2.498744  
1 1 1 10  10 10 o 104.504 1.7491 110.472 2.4134  113.935 4.0229  105.281 6.0319  106.639 1.8862 102.369 2.9461 4.269348       3.498227  
1 1 1 10  10 11 o 84.521  2.1049 71.889  2.5126  69.105  5.0948  74.597  4.9574  82.890  3.0732 86.152  2.8771 -3.261147      4.209825  
1 1 1 10  10 12 o 32.345  1.2268 10.466  0.5602  9.9836  1.0735  10.993  1.1717  31.568  1.7004 33.122  1.7688 -1.554354      2.453519  
1 1 1 10  10 13 o 66.273  1.4295 43.996  1.2798  43.680  2.1752  44.448  3.1089  66.020  1.6474 66.526  2.3366 -0.5057755     2.858989  
1 1 1 10  10 14 o 136.582 2.3656 188.565 4.4671  188.911 10.179  188.294 7.9604  136.513 3.7283 136.650 2.9127 -0.1370697     4.731180  
1 1 1 10  10 15 o 42.226  1.1604 17.853  0.6862  18.451  1.5082  17.353  1.2591  42.862  1.7593 41.590  1.5137 1.271645       2.320895  
1 1 1 10  10 16 o 34.961  1.4478 12.263  0.6816  12.724  1.6808  11.948  1.1465  35.459  2.3701 34.464  1.6633 0.9945107      2.895545  
1 1 1 10  10 17 o 33.208  1.2109 11.083  0.5661  12.142  1.2219  10.168  1.0548  34.670  1.7621 31.745  1.6613 2.925623       2.421763  
1 1 1 10  10 18 o 43.335  1.7752 19.358  1.0857  20.217  2.1355  18.470  2.2085  44.364  2.4067 42.305  2.6102 2.058754       3.550397  
1 1 1 10  10 19 o 11.517  1.6185 1.3515  0.2587  2.3896  0.6275  0.6232  0.4402  15.244  2.0581 7.7901  2.4984 7.454347       3.236956  
1 1 1 10  10 20 o 9.7258  1.7607 1.0481  0.2518  1.3659  0.4768  0.6924  0.5334  11.262  2.1954 8.1899  2.7534 3.071684       3.521494  
1 1 1 10  10 21 o 20.006  2.5530 4.9140  0.6133  4.3841  1.6617  5.2240  0.9721  17.948  4.6064 22.065  2.2028 -4.116459      5.106038  
1 1 1 10  10 22 o 9.0990  2.0459 0.9922  0.2843  1.2822  0.7087  0.7979  0.4748  9.9935  3.1667 8.2045  2.5912 1.789042       4.091731  
1 1 1 10  10 23 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 10  11 0  o 103.988 1.8012 108.074 2.5990  110.429 5.8963  106.217 4.6475  104.981 2.8083 102.995 2.2562 1.985626       3.602310  
1 1 1 10  11 1  o 44.904  1.4002 20.055  0.8768  18.893  1.5734  21.518  1.9807  43.448  1.8107 46.360  2.1362 -2.912312      2.800316  
1 1 1 10  11 2  o 36.195  1.3971 13.117  0.7150  13.005  1.4399  13.227  1.4202  36.042  1.9976 36.349  1.9536 -0.3070526     2.794101  
1 1 1 10  11 3  o 116.013 1.7980 134.871 2.9253  135.125 6.3258  134.652 5.4418  116.095 2.7244 115.930 2.3470 0.1653290      3.595925  
1 1 1 10  11 4  o 86.286  2.3225 74.060  2.6787  71.134  4.4366  78.518  6.7608  84.223  2.6338 88.349  3.8262 -4.126595      4.645070  
1 1 1 10  11 5  o 85.715  2.3214 73.547  2.6779  75.201  6.5850  72.414  4.5134  86.459  3.8082 84.972  2.6558 1.486572       4.642812  
1 1 1 10  11 6  o 50.917  1.6794 26.093  1.1733  26.763  2.0741  25.221  2.7016  51.690  2.0063 50.145  2.6938 1.544861       3.358815  
1 1 1 10  11 7  o 60.854  1.5924 36.800  1.3452  40.149  3.1040  34.239  2.3740  63.259  2.4534 58.449  2.0308 4.810486       3.184851  
1 1 1 10  11 8  o 67.311  1.9215 45.619  1.8017  44.161  3.9581  46.838  3.3069  66.292  2.9854 68.329  2.4198 -2.036934      3.842901  
1 1 1 10  11 9  o 98.053  2.2405 95.238  2.7036  91.938  4.1120  101.573 7.8934  95.760  2.1471 100.347 3.9331 -4.586792      4.480949  
1 1 1 10  11 10 o 8.7930  1.6000 0.8027  0.2118  1.1549  0.4109  0.4281  0.4370  10.561  2.0176 7.0250  2.4838 3.536100       3.200033  
1 1 1 10  11 11 o 29.994  1.4088 8.8012  0.5628  7.9738  0.9137  10.128  1.4652  28.215  1.6191 31.773  2.3058 -3.557497      2.817500  
1 1 1 10  11 12 o 99.284  2.4321 99.402  3.4136  95.960  6.8098  102.862 6.8447  97.548  3.4905 101.020 3.3878 -3.471779      4.864234  
1 1 1 10  11 13 o 62.671  1.2522 39.346  1.1075  38.641  2.1227  40.115  2.3155  62.089  1.7094 63.252  1.8303 -1.163147      2.504440  
1 1 1 10  11 14 o 27.204  1.1812 7.4266  0.4538  7.5268  0.8849  7.3211  0.9315  27.395  1.6150 27.012  1.7242 0.3823853      2.362444  
1 1 1 10  11 15 o 8.3697  1.3137 0.7265  0.1512  0.8768  0.3279  0.5978  0.2805  9.1774  1.8513 7.5620  1.8643 1.615406       2.627384  
1 1 1 10  11 16 o 31.323  1.1926 9.8130  0.5156  10.362  1.2010  9.4002  0.9036  32.062  1.8728 30.584  1.4772 1.477974       2.385280  
1 1 1 10  11 17 o 78.776  3.9417 68.623  4.3913  68.821  8.7654  68.425  8.7997  78.918  5.5535 78.634  5.5954 0.2839661      7.883495  
1 1 1 10  11 18 o 42.103  1.8486 18.289  1.0361  18.370  1.7348  18.169  2.5727  42.463  2.0427 41.742  3.0817 0.7207260      3.697193  
1 1 1 10  11 19 o 14.202  1.4532 2.0843  0.2812  1.5827  0.5145  2.6891  0.6204  12.209  2.1859 16.194  1.9155 -3.984796      2.906435  
1 1 1 10  11 20 o 23.074  1.4792 5.5617  0.4822  5.9484  0.9921  5.1960  0.9383  23.860  2.0789 22.288  2.1049 1.572142       2.958453  
1 1 1 10  11 21 o 7.3563  1.7693 0.4854  0.2495  -0.1020 0.6711  0.8332  0.3972  6.0916  2.7132 8.6210  2.2717 -2.529357      3.538633  
1 1 1 10  11 22 o 7.0180  2.5244 0.5381  0.4531  0.5381  0.4531  ?       ?       7.0180  2.5244 ?       ?      ?              ?         
1 1 1 10  12 0  o 49.374  1.7443 24.480  1.2088  23.562  2.5659  25.298  2.2854  48.490  2.6458 50.258  2.2737 -1.768219      3.488549  
1 1 1 10  12 1  o 75.185  2.0887 56.701  2.1882  56.859  3.9849  56.508  4.8530  75.322  2.6452 75.048  3.2333 0.2735519      4.177489  
1 1 1 10  12 2  o 145.749 2.0042 213.027 4.1290  213.099 8.4126  212.958 8.1089  145.765 2.8857 145.732 2.7821 0.3329468E-01  4.008402  
1 1 1 10  12 3  o 78.633  1.2966 61.744  1.4315  59.519  2.6499  64.359  3.1135  77.103  1.7184 80.164  1.9420 -3.060982      2.593122  
1 1 1 10  12 4  o 32.654  1.1989 10.669  0.5523  10.846  1.1572  10.507  1.0565  32.912  1.7580 32.397  1.6306 0.5150146      2.397806  
1 1 1 10  12 5  o 72.097  2.1326 52.154  2.1726  51.512  4.2295  52.831  4.4674  71.647  2.9516 72.547  3.0790 -0.9001007     4.265228  
1 1 1 10  12 6  o 103.775 2.2237 109.022 3.1984  115.997 5.8737  100.682 7.0221  107.508 2.7317 100.042 3.5096 7.465591       4.447428  
1 1 1 10  12 7  o 28.351  1.4383 8.0202  0.5738  7.4186  1.0666  8.7206  1.2420  27.208  1.9601 29.494  2.1055 -2.286211      2.876631  
1 1 1 10  12 8  o 165.075 3.1231 275.840 6.8311  277.498 11.349  273.334 17.160  166.051 3.4173 164.100 5.2285 1.950851       6.246244  
1 1 1 10  12 9  o 62.009  1.7571 38.657  1.5316  39.871  2.9144  37.312  3.2279  63.051  2.3111 60.966  2.6473 2.084316       3.514176  
1 1 1 10  12 10 o 91.794  2.6292 84.402  3.2481  82.054  5.4549  87.857  8.0288  90.349  3.0188 93.239  4.3055 -2.890472      5.258334  
1 1 1 10  12 11 o 41.762  1.3491 17.610  0.7845  18.976  1.4680  16.044  1.6850  43.524  1.6864 40.001  2.1062 3.522724       2.698168  
1 1 1 10  12 12 o 76.247  1.5972 57.633  1.6863  64.561  3.9481  52.467  2.9436  80.171  2.4623 72.324  2.0350 7.846878       3.194397  
1 1 1 10  12 13 o 58.597  1.3535 34.440  1.1214  35.278  2.2412  33.601  2.2443  59.313  1.8893 57.881  1.9387 1.431561       2.707040  
1 1 1 10  12 14 o 59.217  1.5935 35.364  1.3193  36.180  2.4478  34.409  2.8618  59.994  2.0401 58.440  2.4485 1.553993       3.187001  
1 1 1 10  12 15 o 72.815  2.5876 52.664  2.4814  46.953  3.9616  62.236  6.6409  68.006  2.9127 77.624  4.2776 -9.617844      5.175121  
1 1 1 10  12 16 o 49.923  1.6730 25.092  1.1611  26.974  2.6536  23.628  2.0645  51.512  2.5757 48.334  2.1356 3.177895       3.345907  
1 1 1 10  12 17 o 14.348  1.6121 2.1467  0.3142  1.7174  0.6269  2.5780  0.6298  12.748  2.5490 15.948  1.9744 -3.199819      3.224222  
1 1 1 10  12 18 o 43.699  1.6904 19.647  1.0435  18.765  2.0994  20.518  2.0747  42.689  2.4590 44.709  2.3202 -2.020008      3.380836  
1 1 1 10  12 19 o 8.6871  1.6568 0.7167  0.2117  0.2758  0.3399  1.4445  0.5611  5.8293  2.1743 11.545  2.5004 -5.715679      3.313551  
1 1 1 10  12 20 o 12.692  1.4881 1.6991  0.2538  1.0946  0.4546  2.4633  0.5746  9.9848  2.3189 15.400  1.8657 -5.415186      2.976259  
1 1 1 10  12 21 o 23.740  3.8342 9.2995  1.2959  7.2088  3.2536  10.683  2.1537  18.125  6.7339 29.354  3.6684 -11.22959      7.668330  
1 1 1 10  12 22 o 6.0769  2.4888 0.2820  0.4823  0.2820  0.4823  ?       ?       6.0769  2.4888 ?       ?      ?              ?         
1 1 1 10  13 0  o 105.657 1.9088 111.683 2.6740  113.119 6.7656  110.745 4.4216  106.163 3.1864 105.151 2.1025 1.011528       3.817577  
1 1 1 10  13 1  o 138.459 1.9203 191.959 3.7384  196.856 8.0341  187.697 6.9919  140.086 2.8676 136.832 2.5549 3.253387       3.840660  
1 1 1 10  13 2  o 84.886  1.6870 72.074  1.9838  73.498  4.5220  70.962  3.5342  85.609  2.6411 84.163  2.0996 1.446442       3.373975  
1 1 1 10  13 3  o 76.887  1.5787 59.148  1.7100  61.008  3.6364  57.498  3.2278  78.019  2.3305 75.755  2.1304 2.263428       3.157486  
1 1 1 10  13 4  o 29.880  1.1571 8.8799  0.4771  9.3894  1.1130  8.4976  0.8350  30.622  1.8173 29.139  1.4329 1.483204       2.314260  
1 1 1 10  13 5  o 102.624 2.3724 105.489 3.4280  112.437 7.3684  99.445  6.4101  105.754 3.4838 99.495  3.2213 6.259071       4.744831  
1 1 1 10  13 6  o 44.570  1.1393 19.949  0.7117  19.139  1.5195  20.662  1.3389  43.712  1.7380 45.428  1.4736 -1.716194      2.278668  
1 1 1 10  13 7  o 85.154  2.2520 72.813  2.5870  73.494  6.3005  72.339  4.3894  85.411  3.6883 84.897  2.5851 0.5142517      4.504057  
1 1 1 10  13 8  o 24.766  1.3030 6.0280  0.4418  5.3776  0.7486  6.9648  1.0781  23.173  1.6152 26.360  2.0450 -3.187107      2.605931  
1 1 1 10  13 9  o 63.604  1.4964 40.465  1.3361  39.360  2.4768  41.759  2.9011  62.673  1.9760 64.535  2.2477 -1.861980      2.992785  
1 1 1 10  13 10 o 42.131  1.2705 17.797  0.7515  17.958  1.4097  17.613  1.6096  42.341  1.6647 41.920  1.9198 0.4210930      2.541037  
1 1 1 10  13 11 o 88.077  2.3840 78.344  2.9273  80.508  5.3887  75.769  6.4088  89.475  3.0113 86.679  3.6968 2.796043       4.768068  
1 1 1 10  13 12 o 43.208  0.9890 18.730  0.5959  19.040  1.0932  18.359  1.3101  43.608  1.2535 42.809  1.5302 0.7996178      1.978063  
1 1 1 10  13 13 o 30.463  1.1169 9.3025  0.4809  8.8284  0.9546  9.7837  0.9689  29.679  1.6083 31.246  1.5504 -1.566990      2.233890  
1 1 1 10  13 14 o 28.184  1.1803 8.0043  0.4675  8.5872  0.9053  7.3820  0.9667  29.256  1.5473 27.111  1.7828 2.145010       2.360553  
1 1 1 10  13 15 f 35.807  1.5067 12.800  0.7398  11.994  1.2709  13.923  1.7701  34.513  1.8412 37.101  2.3855 -2.587151      3.013442  
1 1 1 10  13 16 o 43.732  1.7152 19.544  1.0486  20.784  1.9778  18.146  2.2317  45.284  2.1838 42.181  2.6454 3.103065       3.430310  
1 1 1 10  13 17 o 43.817  1.9337 19.929  1.1784  17.693  2.5054  21.914  2.2247  41.336  3.0306 46.299  2.4025 -4.963352      3.867339  
1 1 1 10  13 18 o 18.017  1.2702 3.3110  0.3191  3.3433  0.5846  3.2723  0.7028  18.147  1.6108 17.888  1.9645 0.2591991      2.540461  
1 1 1 10  13 19 f 6.1309  1.5201 0.3499  0.1622  0.3659  0.2951  0.3303  0.3601  6.1046  2.0481 6.1571  2.2469 -0.5251932E-01 3.040258  
1 1 1 10  13 20 o 32.886  2.6470 12.517  1.2234  12.391  2.3042  12.659  2.6084  33.003  3.4909 32.770  3.9799 0.2333679      5.293902  
1 1 1 10  13 21 o 24.115  3.2982 8.5266  1.0546  6.5531  2.3606  10.120  1.9063  19.372  5.7100 28.858  3.3028 -9.486900      6.596434  
1 1 1 10  13 22 o 14.241  6.4739 10.343  4.0328  10.343  4.0328  ?       ?       14.241  6.4739 ?       ?      ?              ?         
1 1 1 10  14 0  o 60.835  1.7382 37.019  1.4920  34.880  2.8374  39.392  3.1467  58.989  2.4051 62.681  2.5101 -3.692410      3.476329  
1 1 1 10  14 1  o 52.098  1.6977 27.313  1.2308  28.278  2.2592  26.158  2.7039  53.127  2.1262 51.070  2.6472 2.056934       3.395399  
1 1 1 10  14 2  o 98.692  2.1296 96.936  2.4953  100.258 7.6076  95.314  3.7133  99.828  3.8104 97.555  1.9032 2.272606       4.259228  
1 1 1 10  14 3  o 63.340  1.5864 40.094  1.3968  39.223  2.5061  41.191  3.1554  62.578  2.0024 64.102  2.4612 -1.524410      3.172901  
1 1 1 10  14 4  o 113.990 2.1973 130.524 3.5398  127.598 7.1676  133.380 6.9937  112.716 3.1795 115.264 3.0338 -2.547729      4.394650  
1 1 1 10  14 5  o 80.606  1.7317 64.830  1.9412  61.955  3.4656  68.491  4.4131  78.610  2.2043 82.603  2.6713 -3.992996      3.463363  
1 1 1 10  14 6  o 70.993  2.0288 50.766  2.0138  52.273  3.7455  49.013  4.3558  72.165  2.5951 69.820  3.1193 2.344460       4.057638  
1 1 1 10  14 7  o 45.793  1.4023 21.022  0.9048  20.880  1.8994  21.152  1.7281  45.640  2.0808 45.947  1.8805 -0.3066063     2.804679  
1 1 1 10  14 8  o 84.808  1.8601 72.390  2.1708  73.646  3.8497  70.765  4.9776  85.698  2.2461 83.918  2.9657 1.779732       3.720278  
1 1 1 10  14 9  o 43.179  1.3487 18.662  0.8225  17.240  1.5925  20.181  1.7011  41.479  1.9196 44.879  1.8952 -3.399876      2.697493  
1 1 1 10  14 10 o 73.825  1.9592 54.800  2.0124  55.172  3.6540  54.345  4.4791  74.140  2.4643 73.510  3.0466 0.6299744      3.918456  
1 1 1 10  14 11 o 75.905  1.8517 57.741  1.9792  60.690  4.2396  55.159  3.7122  77.702  2.7281 74.107  2.5047 3.595497       3.703465  
1 1 1 10  14 12 f 33.845  1.0940 11.465  0.5227  11.152  1.0031  11.806  1.0915  33.365  1.5033 34.326  1.5899 -0.9608498     2.188089  
1 1 1 10  14 13 o 32.417  1.1106 10.533  0.5060  10.493  0.9501  10.579  1.0827  32.356  1.4682 32.478  1.6669 -0.1221390     2.221254  
1 1 1 10  14 14 o 21.774  1.2035 4.7727  0.3692  4.3249  0.7416  5.2167  0.7352  20.749  1.7871 22.798  1.6125 -2.048742      2.406993  
1 1 1 10  14 15 o 14.300  1.2156 2.0308  0.2428  1.7293  0.4334  2.4149  0.5523  13.112  1.6528 15.488  1.7829 -2.375477      2.431188  
1 1 1 10  14 16 o 62.259  2.4829 40.246  2.1819  36.531  4.2151  44.234  4.5234  59.253  3.5569 65.266  3.4653 -6.013077      4.965892  
1 1 1 10  14 17 o 45.619  1.9480 21.559  1.2533  21.178  2.5988  21.915  2.4208  45.159  2.8774 46.080  2.6268 -0.9215965     3.896091  
1 1 1 10  14 18 o 13.190  1.5605 1.7991  0.2720  1.6877  0.4594  1.9609  0.6669  12.859  1.7862 13.521  2.5593 -0.6618090     3.120948  
1 1 1 10  14 19 o 34.724  2.0193 12.930  0.9739  12.884  1.7617  12.987  2.1781  34.914  2.5229 34.533  3.1536 0.3809814      4.038617  
1 1 1 10  14 20 o 7.9898  1.6972 0.6607  0.2129  0.3509  0.3772  1.0622  0.4890  6.2418  2.2976 9.7378  2.4985 -3.495908      3.394325  
1 1 1 10  14 21 o 15.763  2.2377 3.0508  0.4624  3.0204  1.1443  3.0714  0.7761  14.945  3.8147 16.581  2.3402 -1.635762      4.475343  
1 1 1 10  14 22 o 14.069  6.2422 8.8808  3.5146  8.8808  3.5146  ?       ?       14.069  6.2422 ?       ?      ?              ?         
1 1 1 10  15 0  o 53.063  1.6157 27.821  1.1642  30.646  2.8679  25.891  1.9596  55.282  2.5939 50.844  1.9271 4.437981       3.231383  
1 1 1 10  15 1  o 64.282  1.6249 40.651  1.4390  35.851  2.4667  47.372  3.4538  59.824  2.0616 68.739  2.5123 -8.915173      3.249898  
1 1 1 10  15 2  o 95.770  1.6067 92.133  2.1625  88.154  4.5466  95.742  4.1241  93.780  2.4241 97.760  2.1093 -3.980644      3.213305  
1 1 1 10  15 3  o 120.064 2.2090 144.774 3.7493  138.800 7.4276  150.863 7.5711  117.557 3.1591 122.571 3.0884 -5.013931      4.417981  
1 1 1 10  15 4  o 27.156  1.3209 7.5739  0.4739  8.3562  0.8125  6.4792  1.1370  28.892  1.4060 25.421  2.2364 3.471176       2.641704  
1 1 1 10  15 5  o 100.336 2.1468 101.205 3.0425  100.807 6.2541  101.582 5.9248  100.129 3.1230 100.543 2.9464 -0.4139786     4.293517  
1 1 1 10  15 6  o 88.934  1.4531 77.732  1.5342  83.907  4.7422  74.779  2.2680  91.434  2.5933 86.434  1.3120 4.999084       2.906239  
1 1 1 10  15 7  o 72.366  1.8096 52.029  1.7330  50.063  2.8328  55.125  4.4638  70.676  2.0041 74.057  3.0137 -3.381447      3.619256  
1 1 1 10  15 8  o 82.323  1.7726 67.975  2.0621  67.052  4.0153  68.949  4.2390  81.755  2.4557 82.892  2.5569 -1.137611      3.545190  
1 1 1 10  15 9  o 31.981  1.4066 10.167  0.6215  9.5857  1.0871  10.942  1.4512  30.932  1.7573 33.030  2.1968 -2.098551      2.813153  
1 1 1 10  15 10 o 23.556  1.3505 5.5954  0.4460  6.3346  0.8809  4.8376  0.9032  25.145  1.7516 21.967  2.0559 3.178905       2.700933  
1 1 1 10  15 11 o 54.968  1.3801 30.473  1.0481  31.763  1.8926  28.872  2.3487  56.299  1.6809 53.636  2.1894 2.662815       2.760249  
1 1 1 10  15 12 o 75.051  1.8309 56.644  1.9174  56.386  4.2266  56.858  3.5095  74.857  2.8231 75.244  2.3321 -0.3872604     3.661779  
1 1 1 10  15 13 o 7.7767  1.2376 0.6279  0.1370  0.8072  0.2668  0.4387  0.2815  8.9720  1.4866 6.5814  1.9790 2.390604       2.475160  
1 1 1 10  15 14 o 55.280  1.9302 30.939  1.5088  31.570  3.0331  30.314  3.0025  55.845  2.7156 54.716  2.7437 1.129295       3.860375  
1 1 1 10  15 15 o 24.264  1.2764 5.8294  0.4310  4.8587  0.7569  7.1126  1.0007  21.967  1.7228 26.560  1.8838 -4.593390      2.552855  
1 1 1 10  15 16 o 37.740  1.6252 14.364  0.8403  13.576  1.4452  15.459  2.0079  36.603  1.9741 38.878  2.5823 -2.275097      3.250416  
1 1 1 10  15 17 o 43.638  1.8424 19.527  1.1313  16.992  2.1113  22.453  2.4374  40.605  2.5997 46.670  2.6113 -6.064915      3.684793  
1 1 1 10  15 18 o 44.942  2.6527 22.132  1.6841  22.571  3.3125  21.677  3.4259  45.511  3.6392 44.372  3.8604 1.138485       5.305313  
1 1 1 10  15 19 o 36.128  2.1872 14.259  1.1163  14.235  2.1761  14.284  2.2919  36.181  3.0073 36.075  3.1766 0.1056824      4.374304  
1 1 1 10  15 20 o 6.4856  1.2344 0.4409  0.1213  0.6823  0.2644  0.2365  0.2240  7.9444  1.7128 5.0268  1.7781 2.917683       2.468853  
1 1 1 10  15 21 o 20.000  3.5650 6.5692  1.0112  6.1398  2.0343  6.9936  2.0105  18.946  5.2094 21.054  4.8681 -2.108727      7.129930  
1 1 1 10  15 22 o 8.9048  2.9128 1.0879  0.5969  1.0879  0.5969  ?       ?       8.9048  2.9128 ?       ?      ?              ?         
1 1 1 10  16 0  o 54.201  1.3935 29.456  1.0665  30.964  2.1158  27.924  2.1505  55.604  1.9026 52.798  2.0366 2.805954       2.786995  
1 1 1 10  16 1  o 72.298  1.6514 52.313  1.5740  52.759  4.0222  52.026  2.5859  72.516  2.7733 72.080  1.7938 0.4366226      3.302875  
1 1 1 10  16 2  f 92.985  1.3918 86.381  1.6955  87.689  4.3938  85.559  2.7609  93.520  2.3491 92.449  1.4932 1.070358       2.783522  
1 1 1 10  16 3  o 100.084 2.6682 101.439 3.5184  98.572  8.8822  103.320 5.8262  98.746  4.4975 101.421 2.8723 -2.674568      5.336419  
1 1 1 10  16 4  o 44.737  1.3179 20.038  0.8330  20.668  1.7230  19.448  1.6127  45.416  1.8969 44.058  1.8302 1.358006       2.635820  
1 1 1 10  16 5  o 65.277  1.7214 42.759  1.5871  42.370  3.2576  43.128  3.0951  64.981  2.5066 65.573  2.3600 -0.5918503     3.442748  
1 1 1 10  16 6  o 108.593 1.5927 117.696 2.0056  119.848 6.2880  116.688 2.9450  109.221 2.8786 107.966 1.3639 1.255257       3.185308  
1 1 1 10  16 7  o 72.223  1.8055 52.623  1.7352  53.756  2.9125  50.955  4.2928  73.240  1.9883 71.207  3.0143 2.032486       3.611038  
1 1 1 10  16 8  o 42.210  1.2677 17.830  0.7260  17.730  1.2435  17.969  1.7447  42.081  1.4774 42.339  2.0604 -0.2578773     2.535346  
1 1 1 10  16 9  o 18.276  1.1493 3.3410  0.2937  3.2958  0.5381  3.3953  0.6466  18.142  1.4830 18.409  1.7561 -0.2668781     2.298557  
1 1 1 10  16 10 o 49.054  1.6210 24.598  1.0208  26.015  1.6638  22.348  2.6413  50.959  1.6325 47.149  2.8011 3.810169       3.242062  
1 1 1 10  16 11 o 46.686  1.4109 22.087  0.9091  23.832  1.6625  19.982  2.0063  48.761  1.7048 44.611  2.2486 4.150314       2.821787  
1 1 1 10  16 12 o 22.379  1.1498 5.0234  0.3633  4.6139  0.7167  5.4444  0.7367  21.452  1.6705 23.306  1.5804 -1.853903      2.299608  
1 1 1 10  16 13 o 83.031  1.8302 69.606  2.1404  70.237  4.0833  68.911  4.4983  83.467  2.4461 82.595  2.7231 0.8717041      3.660390  
1 1 1 10  16 14 o 8.5680  1.3102 0.7691  0.1542  0.8264  0.3007  0.7088  0.3164  8.9124  1.7495 8.2237  1.9508 0.6887064      2.620399  
1 1 1 10  16 15 o 63.345  2.4530 41.203  2.1821  38.092  4.0122  44.913  4.7842  60.834  3.2976 65.856  3.6323 -5.022018      4.905931  
1 1 1 10  16 16 o 53.993  2.6323 30.686  1.9944  29.079  4.1969  32.140  3.8003  52.444  4.0013 55.541  3.4212 -3.096966      5.264509  
1 1 1 10  16 17 o 26.866  1.4697 7.4098  0.5432  7.1000  1.2351  7.6531  0.9697  26.283  2.3496 27.449  1.7664 -1.166548      2.939483  
1 1 1 10  16 18 o 42.816  2.2090 19.661  1.3370  19.326  2.6999  19.991  2.6484  42.398  3.1840 43.234  3.0629 -0.8362617     4.418072  
1 1 1 10  16 19 o 6.6420  1.6374 0.3967  0.1955  0.1717  0.3653  0.6556  0.4204  5.4629  2.1929 7.8211  2.4323 -2.358282      3.274873  
1 1 1 10  16 20 o 9.5893  1.8089 1.0554  0.2502  1.1247  0.5008  0.9862  0.5001  9.9119  2.5201 9.2666  2.5958 0.6452942      3.617855  
1 1 1 10  16 21 o 14.296  2.3679 2.7103  0.4647  2.4708  1.1581  2.8708  0.7761  12.819  4.0466 15.773  2.4602 -2.954356      4.735766  
1 1 1 10  17 0  o 130.000 2.0049 169.977 3.6769  160.711 7.4818  178.931 7.2301  126.487 2.9575 133.513 2.7076 -7.026169      4.009781  
1 1 1 10  17 1  o 24.076  1.3346 5.8141  0.4420  5.8566  0.7804  5.7585  1.0193  24.183  1.6134 23.968  2.1263 0.2156811      2.669139  
1 1 1 10  17 2  o 104.682 2.2805 110.192 3.3676  110.916 7.0381  109.528 6.4574  104.988 3.3519 104.377 3.0933 0.6103897      4.561095  
1 1 1 10  17 3  o 26.503  1.4354 7.0404  0.5380  7.0873  1.0729  6.9933  1.0790  26.592  2.0174 26.414  2.0424 0.1775627      2.870760  
1 1 1 10  17 4  o 103.423 2.0729 107.498 3.0303  103.455 6.0551  111.548 6.0662  101.467 2.9838 105.379 2.8783 -3.911865      4.145789  
1 1 1 10  17 5  o 92.413  1.7332 85.687  2.1864  85.703  5.1626  85.676  3.7927  92.374  2.7944 92.452  2.0511 -0.7804108E-01 3.466380  
1 1 1 10  17 6  o 19.804  1.1176 3.9249  0.3109  4.6515  0.6529  3.2644  0.5935  21.554  1.5146 18.054  1.6438 3.499533       2.235181  
1 1 1 10  17 7  o 153.950 1.8196 237.407 3.9316  231.807 7.2891  243.965 8.5357  152.019 2.3974 155.882 2.7379 -3.863068      3.639181  
1 1 1 10  17 8  o 125.909 2.9398 160.214 5.2344  161.105 10.556  159.338 10.383  126.249 4.1808 125.569 4.1342 0.6795197      5.879656  
1 1 1 10  17 9  o 73.327  1.4953 54.126  1.4609  54.998  2.4515  52.839  3.6154  74.100  1.6542 72.554  2.4915 1.545044       2.990676  
1 1 1 10  17 10 o 38.559  1.0433 14.871  0.5630  14.650  1.0347  15.136  1.2350  38.249  1.3526 38.869  1.5887 -0.6200409     2.086504  
1 1 1 10  17 11 o 119.695 2.2194 144.026 3.6743  141.555 6.5191  147.217 8.4197  118.628 2.7477 120.761 3.4861 -2.133514      4.438781  
1 1 1 10  17 12 o 45.783  1.1985 21.030  0.7663  21.026  1.4045  21.034  1.6866  45.793  1.5335 45.774  1.8423 0.1852417E-01  2.397006  
1 1 1 10  17 13 o 31.751  1.3059 10.088  0.5837  9.3331  1.0875  10.962  1.2599  30.479  1.7840 33.022  1.9076 -2.542524      2.611854  
1 1 1 10  17 14 o 53.339  1.7772 28.643  1.3133  27.223  2.3184  30.499  3.0293  51.899  2.2335 54.779  2.7650 -2.880032      3.554447  
1 1 1 10  17 15 o 57.808  2.2259 32.076  1.6476  25.374  2.4980  45.060  4.8393  49.881  2.5040 65.736  3.6809 -15.85466      4.451819  
1 1 1 10  17 16 f 6.4237  1.4845 0.4026  0.1539  0.3656  0.3599  0.4304  0.2689  6.3790  2.2542 6.4684  1.9321 -0.8940601E-01 2.968926  
1 1 1 10  17 17 o 32.732  1.3779 11.111  0.6245  9.3102  1.3122  12.745  1.1916  30.072  2.1817 35.391  1.6835 -5.319000      2.755723  
1 1 1 10  17 18 o 10.474  1.5461 1.1865  0.2214  1.0459  0.4599  1.3171  0.4271  9.8103  2.3674 11.138  1.9891 -1.327272      3.092108  
1 1 1 10  17 19 o 24.945  1.7809 6.6674  0.6282  6.7466  1.2670  6.5896  1.2460  25.087  2.5252 24.803  2.5119 0.2847652      3.561790  
1 1 1 10  17 20 o 23.470  2.3105 6.6566  0.7525  6.9191  1.3932  6.3482  1.6363  24.457  2.8482 22.483  3.6389 1.974138       4.621006  
1 1 1 10  17 21 o 9.6472  2.0299 1.0801  0.2502  1.7593  0.8449  0.7943  0.3555  11.086  3.4481 8.2085  2.1429 2.877458       4.059706  
1 1 1 10  18 0  o 45.987  1.3690 21.179  0.8875  20.899  1.6904  21.487  1.8687  45.672  1.8506 46.302  2.0180 -0.6297340     2.738042  
1 1 1 10  18 1  o 29.257  1.5422 8.5822  0.6381  8.5783  1.2711  8.5861  1.2813  29.250  2.1728 29.263  2.1893 -0.1268768E-01 3.084491  
1 1 1 10  18 2  o 52.376  1.5431 27.523  1.1384  27.889  2.1754  27.121  2.3882  52.748  2.0621 52.003  2.2962 0.7454109      3.086195  
1 1 1 10  18 3  o 111.251 2.1726 122.645 3.0062  118.416 4.6127  130.559 8.6316  108.686 2.1220 113.817 3.7919 -5.130753      4.345288  
1 1 1 10  18 4  o 42.501  1.0518 18.131  0.6191  18.477  1.1149  17.700  1.3922  42.964  1.2975 42.039  1.6558 0.9255981      2.103624  
1 1 1 10  18 5  o 28.530  1.4205 7.8433  0.5533  5.8038  0.9209  10.913  1.3859  24.067  1.9132 32.994  2.1002 -8.927143      2.840984  
1 1 1 10  18 6  o 61.682  1.6029 38.294  1.3109  38.855  2.1843  37.452  3.2785  62.283  1.7535 61.082  2.6837 1.201244       3.205779  
1 1 1 10  18 7  o 67.620  1.5720 46.119  1.4782  48.530  2.7261  43.263  3.2294  69.584  1.9588 65.656  2.4593 3.927948       3.144100  
1 1 1 10  18 8  o 90.223  2.3172 82.667  2.6973  85.016  4.3748  78.890  7.0342  92.047  2.3764 88.399  3.9787 3.648674       4.634332  
1 1 1 10  18 9  o 124.896 2.1752 157.305 3.7453  159.270 6.6588  154.778 8.5597  125.896 2.6446 123.896 3.4544 2.000290       4.350475  
1 1 1 10  18 10 o 23.680  1.4386 5.5752  0.4717  5.2116  0.8278  6.0569  1.0964  22.799  1.8155 24.562  2.2319 -1.763025      2.877102  
1 1 1 10  18 11 o 88.208  2.6729 78.943  3.2539  79.979  5.8040  77.622  7.4058  89.010  3.2603 87.406  4.2364 1.603493       5.345729  
1 1 1 10  18 12 o 42.334  1.0559 17.998  0.6310  17.072  1.2786  18.901  1.2457  41.252  1.5497 43.416  1.4347 -2.163517      2.111841  
1 1 1 10  18 13 o 39.588  1.7284 15.820  0.9659  15.085  1.8478  16.625  2.0239  38.636  2.3913 40.541  2.4962 -1.904957      3.456750  
1 1 1 10  18 14 o 59.812  2.2687 36.659  1.8943  36.641  3.4706  36.679  4.1707  59.931  2.8955 59.694  3.4934 0.2371407      4.537342  
1 1 1 10  18 15 o 42.898  1.4798 18.153  0.8747  14.222  1.4893  23.747  2.1197  37.460  1.9878 48.335  2.1927 -10.87513      2.959619  
1 1 1 10  18 16 o 32.751  2.1469 11.148  0.9741  11.437  2.2176  10.921  1.7371  32.980  3.3620 32.521  2.6708 0.4583855      4.293711  
1 1 1 10  18 17 o 26.190  1.3087 7.0351  0.4827  6.4966  0.9837  7.5540  0.9477  25.169  1.9541 27.210  1.7414 -2.040861      2.617432  
1 1 1 10  18 18 o 27.825  1.8145 8.2314  0.7112  7.6315  1.4465  8.8116  1.3990  26.737  2.7050 28.914  2.4193 -2.176598      3.629096  
1 1 1 10  18 19 f 9.6953  1.6728 1.0188  0.2276  1.4865  0.5314  0.6685  0.3981  11.577  2.3768 7.8134  2.3544 3.763919       3.345538  
1 1 1 10  18 20 o 9.2506  1.9300 0.9989  0.2677  0.7256  0.4710  1.3588  0.6202  7.9407  2.5873 10.561  2.8644 -2.619813      3.859912  
1 1 1 10  18 21 o 7.2080  2.5760 0.6200  0.4711  0.6200  0.4711  ?       ?       7.2080  2.5760 ?       ?      ?              ?         
1 1 1 10  19 0  o 107.785 1.8523 116.640 2.4893  116.508 6.9790  116.714 3.8695  107.631 3.2421 107.940 1.7925 -0.3084717     3.704594  
1 1 1 10  19 1  o 86.719  1.7708 75.460  2.1717  74.871  4.3356  76.051  4.3510  86.380  2.5096 87.059  2.4989 -0.6791534     3.541578  
1 1 1 10  19 2  o 102.693 1.8567 106.573 2.5593  109.799 4.3625  101.993 6.1915  104.659 2.0842 100.727 3.0734 3.931267       3.713434  
1 1 1 10  19 3  o 57.173  1.8956 33.532  1.4464  36.871  2.5113  28.998  3.4108  60.648  2.0704 53.697  3.1759 6.951134       3.791164  
1 1 1 10  19 4  o 32.522  1.4571 10.553  0.6668  11.495  1.4437  9.7449  1.2393  33.862  2.1317 31.183  1.9872 2.679014       2.914238  
1 1 1 10  19 5  o 70.577  1.5960 49.911  1.5475  49.701  2.7149  50.190  3.5990  70.430  1.9274 70.724  2.5444 -0.2940140     3.191960  
1 1 1 10  19 6  o 97.445  1.7615 94.880  2.3780  91.782  4.2153  98.890  5.4557  95.666  2.2031 99.223  2.7492 -3.556686      3.523057  
1 1 1 10  19 7  o 6.9447  1.5313 0.4544  0.1622  0.3060  0.2709  0.6756  0.4039  5.7653  1.9624 8.1240  2.3513 -2.358662      3.062582  
1 1 1 10  19 8  o 79.245  2.2615 63.219  2.5332  63.700  4.9897  62.722  5.1454  79.562  3.1357 78.929  3.2595 0.6332550      4.522980  
1 1 1 10  19 9  o 21.042  1.4225 4.3192  0.3984  3.8580  0.6443  5.0663  1.0438  19.622  1.6418 22.463  2.3235 -2.840778      2.845020  
1 1 1 10  19 10 o 55.385  1.4354 30.794  1.0874  30.917  1.8961  30.630  2.5497  55.540  1.7070 55.229  2.3082 0.3103409      2.870836  
1 1 1 10  19 11 o 92.599  2.8104 86.825  3.6092  83.234  6.4048  91.462  8.2687  90.589  3.5351 94.609  4.3699 -4.020660      5.620778  
1 1 1 10  19 12 o 45.308  1.4446 20.739  0.9106  21.555  1.6731  19.764  1.9979  46.320  1.8060 44.297  2.2551 2.022800       2.889154  
1 1 1 10  19 13 o 34.471  1.6296 11.951  0.7427  11.717  1.2203  12.316  1.8977  34.116  1.7885 34.826  2.7246 -0.7098656     3.259157  
1 1 1 10  19 14 o 100.545 3.2617 107.277 4.4790  107.100 7.8103  107.516 10.501  101.329 3.8539 99.760  5.2633 1.569870       6.523403  
1 1 1 10  19 15 o 35.989  1.4704 12.766  0.7254  10.369  1.2190  16.289  1.7916  31.988  1.9054 39.991  2.2400 -8.002806      2.940792  
1 1 1 10  19 16 o 15.493  1.5819 2.3159  0.3170  3.1307  0.9068  1.8780  0.4874  17.393  2.6068 13.593  1.7928 3.800683       3.163769  
1 1 1 10  19 17 o 8.3842  1.4924 0.7503  0.1762  0.8227  0.3793  0.6875  0.3291  8.7509  2.1739 8.0175  2.0453 0.7333422      2.984823  
1 1 1 10  19 18 o 11.636  1.4531 1.4403  0.2324  1.3216  0.4770  1.5531  0.4534  11.031  2.2398 12.242  1.8517 -1.210684      2.906152  
1 1 1 10  19 19 o 27.060  2.5481 8.7872  0.9729  9.6825  2.0407  7.9714  1.8594  28.386  3.5946 25.735  3.6126 2.651733       5.096262  
1 1 1 10  19 20 o 15.231  2.6003 3.2981  0.5787  3.9181  0.9747  2.3921  1.4244  18.291  2.6644 12.172  4.4661 6.119035       5.200517  
1 1 1 10  19 21 o 5.5490  2.3451 0.2033  0.4481  0.2033  0.4481  ?       ?       5.5490  2.3451 ?       ?      ?              ?         
1 1 1 10  20 0  o 123.872 1.7018 153.966 2.9806  151.650 5.9985  156.254 5.9242  122.940 2.4396 124.804 2.3734 -1.863464      3.403650  
1 1 1 10  20 1  o 89.814  1.8257 80.960  2.3188  82.159  4.6852  79.786  4.5908  90.471  2.5893 89.157  2.5746 1.314201       3.651456  
1 1 1 10  20 2  o 10.900  1.2702 1.1618  0.1857  1.5423  0.4682  0.9116  0.3079  12.407  1.8868 9.3939  1.7012 3.012733       2.540499  
1 1 1 10  20 3  o 131.744 1.3756 173.888 2.5605  175.074 5.2636  172.765 4.9860  132.175 1.9912 131.313 1.8985 0.8616486      2.751183  
1 1 1 10  20 4  o 100.007 1.4427 100.119 1.9581  100.938 4.7033  99.536  3.3547  100.321 2.3441 99.692  1.6825 0.6287079      2.885432  
1 1 1 10  20 5  o 79.887  1.2979 64.006  1.4504  63.233  3.1574  64.664  2.6828  79.426  1.9876 80.348  1.6695 -0.9213638     2.595734  
1 1 1 10  20 6  o 58.744  1.6142 34.757  1.1885  35.114  1.8619  34.128  3.2864  59.212  1.5722 58.276  2.8197 0.9355087      3.228402  
1 1 1 10  20 7  o 29.620  1.6180 8.7851  0.5704  8.7522  0.8537  8.8512  1.7188  29.565  1.4437 29.674  2.8962 -0.1091995     3.236082  
1 1 1 10  20 8  o 7.5691  1.3016 0.5896  0.1355  0.5320  0.2368  0.6666  0.3165  7.1435  1.6834 7.9948  1.9857 -0.8513203     2.603204  
1 1 1 10  20 9  o 39.581  1.2391 15.736  0.6772  15.957  1.2088  15.455  1.5401  39.910  1.5144 39.253  1.9617 0.6572533      2.478250  
1 1 1 10  20 10 o 48.835  1.5391 23.713  1.0198  22.529  1.7237  25.430  2.4974  47.390  1.8187 50.280  2.4835 -2.889942      3.078214  
1 1 1 10  20 11 o 11.300  1.9792 1.2792  0.2791  1.2580  0.4088  1.3247  0.8796  11.191  1.8263 11.409  3.5119 -0.2180157     3.958400  
1 1 1 10  20 12 o 79.318  2.2755 64.000  2.5232  63.009  4.6211  65.191  5.5580  78.767  2.9334 79.869  3.4794 -1.102783      4.550967  
1 1 1 10  20 13 o 66.448  2.5939 44.975  2.3269  42.376  3.8992  48.821  5.7707  64.417  3.0265 68.478  4.2135 -4.061218      5.187836  
1 1 1 10  20 14 o 16.730  1.2348 2.7294  0.2568  2.4998  0.3887  3.1767  0.7571  15.771  1.2323 17.688  2.1400 -1.917779      2.469504  
1 1 1 10  20 15 o 41.371  1.6338 17.062  0.9058  15.048  1.4773  20.253  2.3411  38.459  1.9207 44.282  2.6434 -5.823086      3.267535  
1 1 1 10  20 16 o 16.281  1.2797 2.7031  0.2935  2.3537  0.5640  3.0822  0.6120  15.176  1.8581 17.386  1.7600 -2.209655      2.559320  
1 1 1 10  20 17 o 9.5143  1.4235 0.9700  0.1857  0.8856  0.3721  1.0541  0.3708  9.0730  2.0920 9.9555  1.9310 -0.8825121     2.846922  
1 1 1 10  20 18 o 42.231  3.3541 22.338  2.0027  22.792  4.0032  21.884  4.0074  42.773  4.6796 41.688  4.8065 1.085644       6.708252  
1 1 1 10  20 19 f 8.3816  1.6620 0.7971  0.2037  0.8530  0.4419  0.7493  0.3780  8.6226  2.4480 8.1405  2.2487 0.4821644      3.324038  
1 1 1 10  20 20 o 14.292  3.1933 3.2910  0.6677  4.5935  1.8986  2.5845  1.0299  15.179  5.1947 13.405  3.7154 1.774259       6.386645  
1 1 1 10  21 0  o 125.562 1.5395 158.117 2.7283  143.752 5.3528  173.048 5.5644  119.736 2.2353 131.389 2.1175 -11.65359      3.079011  
1 1 1 10  21 1  o 56.037  1.4251 31.150  1.1169  27.719  2.0063  35.458  2.5195  52.598  1.9072 59.476  2.1181 -6.877575      2.850219  
1 1 1 10  21 2  o 84.540  1.6591 72.512  1.6459  74.111  2.4602  69.281  4.9731  86.041  1.4297 83.038  2.9945 3.002869       3.318257  
1 1 1 10  21 3  o 95.288  1.8621 91.163  2.5064  90.616  5.1468  91.683  4.8855  94.999  2.7089 95.578  2.5558 -0.5791245     3.724242  
1 1 1 10  21 4  o 92.346  1.9044 85.686  2.2860  85.793  3.7030  85.514  5.9742  92.512  2.0014 92.181  3.2405 0.3313141      3.808713  
1 1 1 10  21 5  o 21.969  1.0570 4.8311  0.3248  4.8108  0.5974  4.8552  0.7116  21.921  1.3627 22.017  1.6161 -0.9598351E-01 2.113961  
1 1 1 10  21 6  o 54.958  1.7670 31.377  1.1289  33.415  1.7026  27.367  3.3502  57.767  1.4737 52.150  3.2121 5.617584       3.534010  
1 1 1 10  21 7  o 66.072  1.4773 44.120  1.3327  46.047  2.3487  41.592  3.0807  67.784  1.7325 64.359  2.3934 3.425941       2.954636  
1 1 1 10  21 8  o 28.780  1.1096 8.2628  0.4425  7.9939  0.7849  8.6105  1.0145  28.252  1.3890 29.309  1.7306 -1.056990      2.219133  
1 1 1 10  21 9  o 39.428  1.4109 15.779  0.7213  16.384  1.1798  14.829  1.8559  40.441  1.4587 38.416  2.4156 2.025780       2.821863  
1 1 1 10  21 10 f 23.251  1.6076 5.0969  0.4461  4.4506  0.6469  6.5325  1.4370  21.066  1.5355 25.436  2.8248 -4.369516      3.215171  
1 1 1 10  21 11 o 69.979  2.1377 49.551  2.0447  49.139  3.5485  50.112  4.8247  69.771  2.5430 70.187  3.4370 -0.4164886     4.275458  
1 1 1 10  21 12 o 55.527  2.0637 31.140  1.5606  29.860  2.6638  32.950  3.7679  54.303  2.4527 56.752  3.3197 -2.448250      4.127470  
1 1 1 10  21 13 o 7.4559  1.2513 0.5888  0.1332  0.3818  0.2707  0.7895  0.2623  6.1879  1.9569 8.7238  1.5599 -2.535908      2.502561  
1 1 1 10  21 14 o 27.201  1.1976 7.3355  0.4515  6.2615  0.7836  8.7957  1.0654  24.914  1.5726 29.487  1.8065 -4.573347      2.395111  
1 1 1 10  21 15 o 16.747  1.3124 2.8011  0.2844  2.6527  0.4512  3.0540  0.7692  16.215  1.3912 17.279  2.2258 -1.064302      2.624789  
1 1 1 10  21 16 o 8.7119  1.3646 0.8053  0.1629  0.8458  0.3519  0.7703  0.3035  8.9032  2.0218 8.5206  1.8333 0.3826447      2.729266  
1 1 1 10  21 17 o 21.159  1.8598 4.7723  0.5515  4.7232  1.1870  4.8150  1.0302  20.954  2.8324 21.365  2.4111 -0.4107018     3.719697  
1 1 1 10  21 18 o 8.4238  1.4537 0.7827  0.1724  0.8821  0.3311  0.6747  0.3597  9.0156  1.8963 7.8321  2.2039 1.183551       2.907465  
1 1 1 10  21 19 o 15.454  1.8686 2.7642  0.3969  2.7460  0.7496  2.7846  0.8434  15.645  2.3956 15.264  2.8683 0.3808060      3.737128  
1 1 1 10  21 20 o 11.673  2.5709 2.0537  0.4632  2.2444  1.0961  1.9141  0.8021  11.698  3.9470 11.648  3.2953 0.4974365E-01  5.141770  
1 1 1 10  22 0  o 66.138  1.6048 44.395  1.4266  40.932  3.3956  46.903  2.4602  63.852  2.6589 68.424  1.7977 -4.571884      3.209622  
1 1 1 10  22 1  o 88.273  1.6815 77.734  1.8292  79.652  5.2656  76.713  2.8029  89.024  2.9574 87.521  1.6013 1.502930       3.363055  
1 1 1 10  22 2  o 68.261  1.9786 46.861  1.8916  47.392  3.5155  46.243  4.0948  68.706  2.5584 67.816  3.0190 0.8900299      3.957250  
1 1 1 10  22 3  o 43.983  1.2831 19.733  0.7756  22.653  1.4491  16.369  1.6688  47.562  1.5233 40.405  2.0650 7.156227       2.566105  
1 1 1 10  22 4  o 17.516  1.1466 3.0019  0.2743  2.6238  0.4609  3.5575  0.6775  16.188  1.4237 18.843  1.7977 -2.654768      2.293218  
1 1 1 10  22 5  o 50.396  1.3887 25.773  0.9491  27.492  1.6670  23.501  2.2036  52.392  1.5909 48.399  2.2765 3.992477       2.777322  
1 1 1 10  22 6  o 79.856  2.0027 64.482  2.1128  65.791  3.5119  62.506  5.3032  80.974  2.1685 78.739  3.3676 2.235237       4.005376  
1 1 1 10  22 7  o 89.918  1.6074 80.600  1.8176  83.300  5.0819  79.097  2.8298  90.989  2.7926 88.847  1.5925 2.141281       3.214746  
1 1 1 10  22 8  o 111.972 2.1474 126.289 3.4000  123.251 6.7642  129.359 6.8361  110.612 3.0576 113.331 3.0160 -2.719040      4.294803  
1 1 1 10  22 9  o 26.761  1.5062 7.1990  0.5214  7.2030  0.8400  7.1925  1.3749  26.802  1.5671 26.721  2.5726 0.8093834E-01  3.012375  
1 1 1 10  22 10 o 52.689  1.9600 27.921  1.2595  27.618  1.9171  28.501  3.6721  52.431  1.8282 52.947  3.4677 -0.5158463     3.920094  
1 1 1 10  22 11 o 52.900  1.8666 28.101  1.3310  26.918  2.2320  29.848  3.2969  51.650  2.1607 54.149  3.0443 -2.499420      3.733150  
1 1 1 10  22 12 o 36.085  1.4306 13.161  0.7265  13.416  1.3852  12.881  1.5279  36.472  1.8990 35.697  2.1401 0.7749748      2.861176  
1 1 1 10  22 13 o 4.0014  1.1903 0.0183  0.1097  -0.0297 0.1844  0.0889  0.2706  3.3811  1.4682 4.6217  1.8740 -1.240583      2.380664  
1 1 1 10  22 14 f 11.438  1.1016 1.3315  0.1652  1.3629  0.2726  1.2832  0.4194  11.638  1.1714 11.238  1.8660 0.3992872      2.203178  
1 1 1 10  22 15 o 21.794  1.1906 4.8405  0.3658  5.3021  0.7348  4.3828  0.7285  22.847  1.6080 20.742  1.7562 2.105696       2.381152  
1 1 1 10  22 16 o 13.983  1.5562 2.0124  0.3053  1.7422  0.5564  2.3409  0.6764  12.965  2.1455 15.001  2.2546 -2.035863      3.112302  
1 1 1 10  22 17 o 18.843  1.4728 3.7100  0.3902  3.9039  0.8433  3.5431  0.7262  19.254  2.1898 18.432  1.9700 0.8226223      2.945563  
1 1 1 10  22 18 o 24.754  2.3586 7.2161  0.8234  8.0145  1.7000  6.4662  1.5967  26.180  3.2467 23.329  3.4221 2.851124       4.717208  
1 1 1 10  22 19 o 4.5279  1.2702 0.0836  0.1256  0.3253  0.2935  -0.0973 0.2197  5.6914  2.0333 3.3644  1.5231 2.327033       2.540460  
1 1 1 10  22 20 o 8.2556  3.2848 0.9503  0.8112  0.9503  0.8112  ?       ?       8.2556  3.2848 ?       ?      ?              ?         
1 1 1 10  23 0  o 37.230  1.5264 13.892  0.8021  15.273  1.6546  12.593  1.5567  39.027  2.1199 35.433  2.1966 3.593388       3.052718  
1 1 1 10  23 1  o 62.185  1.9378 38.647  1.5878  39.788  4.0868  37.922  2.5967  62.873  3.2500 61.496  2.1112 1.376835       3.875537  
1 1 1 10  23 2  o 40.780  1.3908 16.477  0.7808  15.288  1.3491  18.111  1.8534  39.065  1.7267 42.495  2.1807 -3.430233      2.781550  
1 1 1 10  23 3  o 50.517  1.3008 25.486  0.9075  24.904  1.6010  26.248  2.0950  49.865  1.6054 51.169  2.0472 -1.303608      2.601549  
1 1 1 10  23 4  o 70.859  1.5001 50.433  1.4937  51.564  2.8277  49.168  3.1661  71.716  1.9715 70.002  2.2614 1.714302       3.000129  
1 1 1 10  23 5  o 58.066  1.6630 34.438  1.1956  35.900  1.8740  31.863  3.3026  59.863  1.5652 56.270  2.9346 3.593044       3.325975  
1 1 1 10  23 6  o 88.092  1.4941 77.627  1.6406  78.749  4.6249  77.010  2.5424  88.501  2.6129 87.682  1.4498 0.8192444      2.988182  
1 1 1 10  23 7  o 109.482 1.9347 120.550 2.9951  118.203 5.9222  122.951 6.0599  108.406 2.7315 110.559 2.7405 -2.153366      3.869315  
1 1 1 10  23 8  o 46.304  1.6267 20.972  0.9141  19.746  1.3655  23.457  2.7650  44.381  1.5384 48.226  2.8667 -3.845009      3.253428  
1 1 1 10  23 9  o 61.920  2.2249 39.279  1.6883  40.299  2.6121  37.416  4.7736  63.301  2.0633 60.540  3.9425 2.760880       4.449758  
1 1 1 10  23 10 o 25.271  1.4306 6.4869  0.4623  6.6580  0.7424  6.2046  1.2251  25.759  1.4411 24.783  2.4717 0.9750938      2.861124  
1 1 1 10  23 11 o 15.766  1.2254 2.4986  0.2727  2.5919  0.5704  2.4131  0.5226  16.045  1.7774 15.487  1.6872 0.5580072      2.450716  
1 1 1 10  23 12 f 25.906  1.1089 6.7620  0.4038  6.7899  0.7601  6.7304  0.8613  25.975  1.4630 25.837  1.6668 0.1382065      2.217820  
1 1 1 10  23 13 o 65.470  3.0879 45.166  2.6396  43.010  4.2571  48.686  6.9469  64.333  3.3087 66.607  5.2148 -2.274521      6.175896  
1 1 1 10  23 14 o 24.124  1.3416 5.9622  0.4404  6.2329  0.7728  5.6037  1.0237  24.829  1.5563 23.418  2.1857 1.410641       2.683156  
1 1 1 10  23 15 o 8.8664  1.2297 0.8491  0.1395  0.9618  0.2311  0.6775  0.3520  9.7610  1.1837 7.9717  2.1557 1.789289       2.459334  
1 1 1 10  23 16 o 10.886  1.5238 1.2719  0.2254  1.3052  0.4785  1.2423  0.4263  10.992  2.2543 10.781  2.0509 0.2110205      3.047579  
1 1 1 10  23 17 o 12.484  1.5577 1.6391  0.2605  1.4317  0.4432  1.9347  0.6317  11.715  1.8917 13.254  2.4752 -1.539020      3.115326  
1 1 1 10  23 18 f 5.9707  1.4924 0.3369  0.1609  0.1761  0.3019  0.5204  0.3445  5.0517  2.0058 6.8896  2.2103 -1.837927      2.984725  
1 1 1 10  23 19 o 10.548  1.8064 1.3664  0.2661  1.3248  0.5671  1.4032  0.5014  10.263  2.7188 10.833  2.3791 -0.5698547     3.612738  
1 1 1 10  24 0  o 54.691  1.5292 29.812  1.0351  30.623  2.9628  29.377  1.5909  55.217  2.6828 54.165  1.4686 1.052475       3.058451  
1 1 1 10  24 1  o 126.255 2.2298 160.621 3.9692  166.245 7.7014  154.641 8.1903  128.577 2.9949 123.933 3.3043 4.643394       4.459574  
1 1 1 10  24 2  o 79.191  3.4714 62.749  3.0639  61.248  4.3790  66.248  10.203  78.057  2.8050 80.324  6.3509 -2.267006      6.942717  
1 1 1 10  24 3  o 57.904  1.5543 33.645  1.2685  33.661  2.4223  33.628  2.6630  57.928  2.0908 57.880  2.3004 0.4798889E-01  3.108564  
1 1 1 10  24 4  o 67.099  1.4678 45.199  1.3911  46.338  2.7321  44.017  2.8342  67.968  2.0098 66.231  2.1396 1.737617       2.935529  
1 1 1 10  24 5  o 51.637  1.7391 27.219  1.1623  28.641  1.9077  25.002  2.9750  53.449  1.7845 49.824  2.9855 3.625118       3.478183  
1 1 1 10  24 6  o 18.739  1.9835 3.6622  0.3447  3.7326  0.4656  3.4614  1.3279  19.309  1.2056 18.170  3.7794 1.138929       3.967012  
1 1 1 10  24 7  o 69.518  2.5377 50.553  1.9896  53.315  2.9379  44.758  6.1642  72.865  2.0160 66.170  4.6579 6.695526       5.075418  
1 1 1 10  24 8  o 37.515  1.4958 14.275  0.6773  14.532  1.0318  13.784  1.9713  38.075  1.3549 36.955  2.6672 1.120541       2.991618  
1 1 1 10  24 9  f 28.426  1.6024 7.9473  0.5834  7.3971  0.9111  8.9271  1.6223  27.140  1.6786 29.712  2.7301 -2.571880      3.204846  
1 1 1 10  24 10 o 25.289  1.7155 6.5040  0.5825  6.6450  0.9912  6.3032  1.4127  25.679  1.9300 24.899  2.8368 0.7796364      3.431071  
1 1 1 10  24 11 o 27.553  1.3610 7.6269  0.5171  7.3781  0.9066  7.9572  1.2034  27.065  1.6748 28.042  2.1458 -0.9774628     2.722019  
1 1 1 10  24 12 o 18.937  1.3924 3.5943  0.3597  3.3853  0.6127  3.8913  0.8710  18.312  1.6729 19.562  2.2263 -1.249893      2.784752  
1 1 1 10  24 13 o 10.423  1.3776 1.1612  0.1776  1.2606  0.2844  0.9961  0.4729  11.185  1.2713 9.6601  2.4443 1.524927       2.755113  
1 1 1 10  24 14 o 17.401  1.1860 3.0256  0.2787  2.7766  0.4635  3.4010  0.6986  16.564  1.3993 18.239  1.9152 -1.674398      2.371935  
1 1 1 10  24 15 o 21.421  1.5055 4.7838  0.4370  4.9732  0.7614  4.5286  1.0260  22.047  1.7266 20.795  2.4668 1.251949       3.011083  
1 1 1 10  24 16 o 29.883  2.3076 9.9484  0.9749  10.240  1.9905  9.6682  1.9108  30.292  3.2854 29.475  3.2414 0.8176079      4.615243  
1 1 1 10  24 17 o 7.6576  1.7216 0.6373  0.2107  0.5326  0.4085  0.7487  0.4350  7.1223  2.4096 8.1928  2.4595 -1.070479      3.443130  
1 1 1 10  24 18 o 7.1372  1.7306 0.5396  0.2046  0.7973  0.5023  0.3625  0.3451  8.2296  2.6719 6.0447  2.2003 2.184848       3.461253  
1 1 1 10  24 19 o 11.778  1.9593 1.7766  0.3209  2.1325  0.6928  1.4695  0.5980  12.920  2.7617 10.636  2.7801 2.284083       3.918655  
1 1 1 10  25 0  o 33.972  1.4113 0.0000  0.0000  ?       ?       11.558  0.9589  ?       ?      33.972  1.4113 ?              ?         
1 1 1 10  25 1  o 91.286  2.1572 85.709  1.1614  86.497  1.3703  81.332  7.6166  92.985  0.7368 89.587  4.2509 3.398361       4.314334  
1 1 1 10  25 2  o 147.585 2.0814 217.845 1.9173  217.191 2.2785  221.318 12.093  147.340 0.7732 147.829 4.0903 -0.4884491     4.162746  
1 1 1 10  25 3  o 48.208  2.0909 22.105  1.0963  20.325  1.5201  26.709  3.9318  45.032  1.6878 51.383  3.8260 -6.350861      4.181703  
1 1 1 10  25 4  o 46.407  1.5536 21.026  0.9125  19.492  1.4064  23.859  2.5982  44.106  1.5943 48.709  2.6670 -4.603561      3.107225  
1 1 1 10  25 5  o 10.217  1.7529 0.7009  0.1414  0.4522  0.1684  2.0065  0.8838  6.6034  1.3216 13.831  3.2471 -7.227754      3.505738  
1 1 1 10  25 6  o 67.228  1.6565 45.099  1.4768  43.731  2.4265  47.225  3.7734  66.011  1.8379 68.444  2.7565 -2.433060      3.313063  
1 1 1 10  25 7  o 56.797  2.4714 33.176  1.4626  33.711  2.0445  31.834  5.1392  57.943  1.7642 55.651  4.6173 2.291779       4.942869  
1 1 1 10  25 8  o 25.027  1.8147 6.0068  0.5287  5.4575  0.7606  7.2589  1.7338  23.316  1.6311 26.738  3.2423 -3.422016      3.629410  
1 1 1 10  25 9  o 20.311  1.6913 4.2429  0.4089  4.3891  0.6207  3.9606  1.1986  20.904  1.4847 19.718  3.0392 1.185659       3.382515  
1 1 1 10  25 10 o 54.241  2.6304 30.487  1.8661  30.868  3.0653  29.894  4.7699  55.055  2.7838 53.428  4.4639 1.627762       5.260820  
1 1 1 10  25 11 o 7.4856  1.3793 0.5604  0.1364  0.4754  0.2128  0.7122  0.3801  6.7332  1.6016 8.2380  2.2459 -1.504754      2.758516  
1 1 1 10  25 12 o 17.581  1.4833 3.1695  0.3593  3.3597  0.6501  2.9344  0.8032  18.216  1.7844 16.945  2.3700 1.271156       2.966659  
1 1 1 10  25 13 o 18.561  1.3824 3.5429  0.3554  3.8593  0.6595  3.1732  0.7707  19.511  1.6901 17.611  2.1882 1.899929       2.764879  
1 1 1 10  25 14 o 22.761  1.3743 5.2547  0.4147  5.0295  0.6796  5.6072  1.0636  22.251  1.5272 23.271  2.2853 -1.019493      2.748588  
1 1 1 10  25 15 o 10.109  1.6016 1.1369  0.2050  1.2840  0.3157  0.8647  0.5844  11.231  1.4057 8.9866  2.8783 2.244652       3.203239  
1 1 1 10  25 16 o 16.919  1.4666 3.0446  0.3366  3.2862  0.5977  2.7331  0.7705  17.838  1.6753 16.000  2.4077 1.838148       2.933232  
1 1 1 10  25 17 o 5.8101  1.4666 0.3226  0.1548  0.4072  0.2913  0.2267  0.3303  6.2014  2.0346 5.4188  2.1129 0.7825785      2.933281  
1 1 1 10  25 18 o 8.4479  1.6824 0.8473  0.2093  0.8589  0.3986  0.8345  0.4406  8.5412  2.2869 8.3545  2.4681 0.1866627      3.364786  
1 1 1 10  25 19 o 10.070  4.5484 0.0000  0.0000  ?       ?       2.8372  1.9481  ?       ?      10.070  4.5484 ?              ?         
1 1 1 10  26 0  o 80.977  3.4687 66.133  3.8918  73.044  9.0566  60.926  6.8243  84.499  5.3590 77.455  4.4054 7.043587       6.937307  
1 1 1 10  26 1  o 25.985  2.0503 6.9715  0.7263  8.5073  1.3844  5.2766  1.5278  29.102  2.3786 22.869  3.3403 6.232338       4.100667  
1 1 1 10  26 2  o 79.546  2.6920 64.498  1.9929  64.994  2.6480  62.987  8.0551  80.534  1.6440 78.559  5.1268 1.974876       5.383929  
1 1 1 10  26 3  o 47.369  1.9485 21.019  1.1995  16.202  1.8419  30.014  3.4392  40.168  2.2927 54.569  3.1513 -14.40128      3.897022  
1 1 1 10  26 4  o 31.223  1.9534 9.7838  1.2198  9.7838  1.2198  ?       ?       31.223  1.9534 ?       ?      ?              ?         
1 1 1 10  26 5  o 40.221  1.3983 16.086  0.7370  15.531  1.1915  16.986  1.9322  39.358  1.5137 41.084  2.3516 -1.725677      2.796623  
1 1 1 10  26 6  o 54.499  2.0292 29.464  1.4176  27.844  2.2251  32.308  3.9065  52.610  2.1147 56.389  3.4639 -3.778877      4.058402  
1 1 1 10  26 7  o 42.881  1.6304 18.404  0.8040  18.182  1.1738  18.886  2.5522  42.581  1.3783 43.181  2.9552 -0.6004982     3.260817  
1 1 1 10  26 8  o 23.058  2.0866 5.2491  0.5646  4.9540  0.8251  5.8885  1.7883  22.181  1.8600 23.935  3.7357 -1.753777      4.173182  
1 1 1 10  26 9  o 59.325  2.9778 37.038  2.1900  38.192  3.4391  35.015  6.0297  61.253  2.8073 57.398  5.2525 3.854321       5.955640  
1 1 1 10  26 10 o 13.426  1.1650 1.8131  0.2144  1.7868  0.3733  1.8485  0.5037  13.327  1.4005 13.525  1.8622 -0.1972942     2.330051  
1 1 1 10  26 11 o 6.9183  1.2443 0.5051  0.1206  0.5581  0.2082  0.4320  0.2867  7.3142  1.4748 6.5223  2.0046 0.7919302      2.488668  
1 1 1 10  26 12 o 31.441  1.7932 10.036  0.7259  9.6130  1.1509  10.758  1.9658  30.761  1.8707 32.121  3.0600 -1.360863      3.586478  
1 1 1 10  26 13 o 12.306  1.3779 1.6645  0.2035  1.9178  0.3321  1.2637  0.5254  13.784  1.2047 10.827  2.4785 2.957446       2.755710  
1 1 1 10  26 14 o 11.655  1.4131 1.4399  0.2031  1.4814  0.3240  1.3703  0.5438  12.084  1.3407 11.226  2.4880 0.8582726      2.826223  
1 1 1 10  26 15 o 6.4497  1.4531 0.4127  0.1378  0.3542  0.2147  0.5176  0.3849  5.8111  1.7247 7.0882  2.3391 -1.277043      2.906163  
1 1 1 10  26 16 o 11.543  1.4676 1.4463  0.1915  1.4559  0.2829  1.4262  0.5925  11.940  1.1848 11.147  2.6855 0.7923393      2.935222  
1 1 1 10  26 17 o 18.130  3.3669 5.2088  0.8808  4.9254  2.1257  5.4093  1.5040  16.212  5.4966 20.048  3.8900 -3.836073      6.733804  
1 1 1 10  26 18 o 8.4938  1.5314 0.8695  0.1977  0.4753  0.4008  1.2535  0.3903  6.5266  2.3715 10.461  1.9384 -3.934465      3.062870  
1 1 1 10  27 0  o 38.375  2.0496 14.831  1.1107  14.829  2.2929  14.832  2.1540  38.364  2.9884 38.385  2.8058 -0.2089691E-01 4.099134  
1 1 1 10  27 1  o 83.615  3.9358 71.684  4.1717  71.262  6.5873  72.414  11.376  83.843  3.9283 83.387  6.8214 0.4558105      7.871647  
1 1 1 10  27 2  o 38.902  2.7525 15.604  1.3785  16.401  2.2514  14.345  3.5554  40.344  2.7903 37.461  4.7455 2.883198       5.505047  
1 1 1 10  27 3  o 23.506  2.0167 5.5513  0.6678  4.9798  1.2511  6.2056  1.4322  22.217  2.8155 24.796  2.8881 -2.578449      4.033417  
1 1 1 10  27 4  o 24.853  1.9875 6.2385  0.6982  6.2321  1.4222  6.2447  1.3714  24.836  2.8633 24.870  2.7571 -0.3437614E-01 3.974911  
1 1 1 10  27 5  o 19.065  1.6209 3.2972  0.3393  2.7976  0.4650  4.6451  1.2546  16.704  1.3920 21.426  2.9278 -4.722496      3.241854  
1 1 1 10  27 6  o 43.624  1.9428 18.897  1.1355  17.422  1.8679  21.184  2.8960  41.577  2.2463 45.671  3.1706 -4.094013      3.885624  
1 1 1 10  27 7  o 14.412  1.6834 2.1375  0.2820  2.1336  0.4246  2.1453  0.8393  14.575  1.4565 14.249  3.0353 0.3262386      3.366709  
1 1 1 10  27 8  o 32.029  1.8539 10.352  0.7086  10.218  1.0611  10.621  2.1330  31.866  1.6650 32.193  3.3129 -0.3264961     3.707759  
1 1 1 10  27 9  o 16.920  1.8212 3.0193  0.3536  3.1337  0.5370  2.7990  1.0349  17.642  1.5220 16.197  3.3092 1.445229       3.642414  
1 1 1 10  27 10 o 60.746  2.5081 38.659  2.0868  39.697  3.6907  37.308  4.8016  62.064  2.9733 59.427  4.0399 2.637295       5.016129  
1 1 1 10  27 11 o 13.419  1.1318 1.8058  0.1954  1.7563  0.3105  1.8898  0.5273  13.210  1.1752 13.627  1.9346 -0.4176121     2.263563  
1 1 1 10  27 12 o 32.786  1.8944 11.243  0.8581  11.631  1.5499  10.761  1.9224  33.591  2.3070 31.981  3.0055 1.610144       3.788884  
1 1 1 10  27 13 o 40.492  2.3842 17.897  1.2869  18.831  2.2088  16.594  3.0831  42.381  2.6059 38.602  3.9934 3.779205       4.768411  
1 1 1 10  27 14 o 16.892  1.2680 2.9703  0.2980  3.4290  0.5795  2.4846  0.6134  18.304  1.5829 15.480  1.9813 2.823626       2.535946  
1 1 1 10  27 15 o 29.144  2.4012 9.6832  0.9737  9.7703  1.7847  9.5787  2.1428  29.674  3.0072 28.615  3.7443 1.059488       4.802441  
1 1 1 10  27 16 o 8.7883  1.3911 0.8611  0.1674  0.9705  0.2895  0.7110  0.3969  9.6488  1.5004 7.9278  2.3430 1.720979       2.782197  
1 1 1 10  27 17 o 11.477  1.4812 1.5145  0.2226  1.6799  0.3893  1.2937  0.5200  12.580  1.5475 10.375  2.5261 2.204874       2.962394  
1 1 1 10  27 18 f 8.9925  1.7647 1.0049  0.2217  1.3338  0.5682  0.7943  0.3637  9.9522  2.7599 8.0328  2.1998 1.919410       3.529331  
1 1 1 10  28 0  o 24.991  2.0212 6.2851  0.7121  5.6461  1.3453  7.0036  1.5128  23.647  2.8444 26.335  2.8723 -2.687269      4.042388  
1 1 1 10  28 1  o 33.838  1.9992 11.851  0.9130  9.7160  2.0503  13.565  1.6459  30.961  3.3111 36.716  2.2414 -5.755989      3.998421  
1 1 1 10  28 2  o 29.529  2.2888 8.8365  0.9550  9.4196  1.9519  8.2779  1.8699  30.487  3.2011 28.572  3.2722 1.915730       4.577621  
1 1 1 10  28 3  o 21.045  1.9486 4.4219  0.5608  4.8367  1.3533  4.1283  0.9577  21.849  3.0970 20.240  2.3657 1.608309       3.897185  
1 1 1 10  28 4  o 29.384  2.2310 8.7625  0.9232  7.6156  1.7932  9.9796  1.9029  27.385  3.2739 31.383  3.0317 -3.997707      4.462027  
1 1 1 10  28 5  o 15.087  2.0354 2.3276  0.4046  2.0236  0.6811  2.7726  0.9969  13.933  2.5380 16.240  3.1828 -2.306784      4.070892  
1 1 1 10  28 6  o 63.572  2.5824 40.365  1.9080  38.273  2.7773  44.957  6.0956  61.542  2.2565 65.602  4.6459 -4.059666      5.164869  
1 1 1 10  28 7  o 11.143  1.6343 1.0174  0.1507  0.8257  0.1852  1.8531  0.8074  9.0761  1.0204 13.209  3.1052 -4.133013      3.268525  
1 1 1 10  28 8  o 21.986  1.3868 4.5218  0.3617  3.8498  0.5199  6.0577  1.1883  19.570  1.3283 24.401  2.4348 -4.831041      2.773558  
1 1 1 10  28 9  o 16.521  1.6949 2.9917  0.3279  3.4208  0.5262  2.2820  0.8702  18.431  1.4273 14.611  3.0747 3.820348       3.389869  
1 1 1 10  28 10 o 32.407  1.6508 10.878  0.7129  11.414  1.2139  10.116  1.7272  33.539  1.8097 31.275  2.7614 2.263746       3.301518  
1 1 1 10  28 11 o 37.436  1.7238 14.504  0.8596  14.807  1.4485  14.064  2.1142  38.133  1.8993 36.740  2.8772 1.392773       3.447580  
1 1 1 10  28 12 o 22.668  1.6449 5.3495  0.4817  5.4326  0.7816  5.2161  1.2553  23.086  1.6929 22.251  2.8208 0.8357716      3.289807  
1 1 1 10  28 13 o 18.393  1.4753 3.6547  0.3596  4.6867  0.6782  2.4900  0.7654  21.416  1.5835 15.370  2.4898 6.046109       2.950661  
1 1 1 10  28 14 o 23.371  1.7010 5.7838  0.5420  5.6147  0.9337  6.0178  1.2920  23.177  2.0144 23.564  2.7415 -0.3870487     3.401990  
1 1 1 10  28 15 o 19.945  1.7855 4.3831  0.4850  4.4599  0.8499  4.2810  1.1294  20.440  2.0790 19.450  2.9034 0.9900665      3.571021  
1 1 1 10  28 16 o 20.562  2.8908 5.7778  0.7718  5.5178  1.2771  6.1751  1.9509  21.441  2.9781 19.683  4.9556 1.758722       5.781581  
1 1 1 10  28 17 o 6.5577  1.3093 0.4712  0.1184  0.3845  0.1873  0.6199  0.3216  5.8657  1.5666 7.2496  2.0984 -1.383969      2.618676  
1 1 1 10  29 0  o 5.6488  1.5666 0.1630  0.1861  0.2954  0.3246  -0.0148 0.4362  5.9342  2.1364 5.3634  2.2918 0.5707908      3.133147  
1 1 1 10  29 1  o 47.347  3.0822 23.023  2.0634  22.532  4.0671  23.528  4.1884  46.840  4.3415 47.855  4.3762 -1.014915      6.164402  
1 1 1 10  29 2  o 22.582  2.3677 5.1778  0.7515  5.0469  1.4028  5.3289  1.6189  22.298  3.1455 22.867  3.5397 -0.5694103     4.735390  
1 1 1 10  29 3  o 21.029  2.0306 4.4513  0.5990  3.9867  1.0912  5.0167  1.3279  19.835  2.7508 22.224  2.9876 -2.388863      4.061130  
1 1 1 10  29 4  o 35.855  2.0344 12.905  1.0142  14.707  2.3472  11.534  1.7857  37.986  3.0895 33.725  2.6475 4.260757       4.068711  
1 1 1 10  29 5  o 20.571  2.0164 4.2814  0.5836  3.8347  1.0822  4.8042  1.2666  19.421  2.7862 21.721  2.9155 -2.300001      4.032741  
1 1 1 10  29 6  o 28.225  1.9134 8.1231  0.7583  7.8907  1.6109  8.3298  1.4327  27.807  2.8965 28.644  2.5009 -0.8364906     3.826805  
1 1 1 10  29 7  o 17.577  1.6439 3.1628  0.4002  3.3551  0.7336  2.9320  0.8808  18.205  2.0148 16.950  2.5983 1.254908       3.287888  
1 1 1 10  29 8  o 39.522  2.2119 15.456  1.0318  14.150  1.5046  18.306  3.2840  37.356  2.0138 41.688  3.9388 -4.331360      4.423756  
1 1 1 10  29 9  o 31.411  1.8845 10.215  0.7508  10.344  1.1941  9.9952  2.0223  31.920  1.8704 30.902  3.2722 1.018005       3.769053  
1 1 1 10  29 10 o 5.0894  1.2226 0.2370  0.0998  0.2020  0.1627  0.2926  0.2580  4.5860  1.5205 5.5928  1.9150 -1.006806      2.445213  
1 1 1 10  29 11 o 10.455  1.3800 1.1130  0.1643  1.0612  0.2393  1.2266  0.5245  10.255  1.1666 10.655  2.5012 -0.3998089     2.759902  
1 1 1 10  29 12 o 27.707  1.5779 7.9809  0.5975  7.9586  1.0410  8.0110  1.4026  27.821  1.8710 27.593  2.5415 0.2272186      3.155883  
1 1 1 10  29 13 o 39.125  2.7596 17.711  1.4691  17.711  2.5663  17.712  3.4362  39.994  3.2084 38.257  4.4909 1.736870       5.519248  
1 1 1 10  29 14 o 9.4449  1.3087 0.9568  0.1636  0.9855  0.2789  0.9161  0.3956  9.7899  1.4246 9.0998  2.1957 0.6901808      2.617365  
1 1 1 10  29 15 o 8.1189  1.4596 0.7308  0.1598  0.7167  0.2581  0.7537  0.4194  8.1213  1.6464 8.1165  2.4107 0.4821777E-02  2.919234  
1 1 1 10  29 16 o 5.9585  1.3861 0.3656  0.1198  0.3360  0.1749  0.4298  0.3806  5.5341  1.5299 6.3830  2.3119 -0.8488388     2.772266  
1 1 1 10  29 17 o 5.6227  1.2179 0.3512  0.1116  0.4556  0.1744  0.1655  0.3100  6.3967  1.4016 4.8487  1.9922 1.547977       2.435867  
1 1 1 10  30 0  o 33.866  3.1322 11.588  1.3023  13.035  3.8539  10.849  1.9670  35.082  5.4927 32.650  3.0123 2.432823       6.264453  
1 1 1 10  30 1  o 12.309  2.2539 1.5986  0.3993  1.2639  0.7802  1.9494  0.8178  11.047  3.2891 13.571  3.0825 -2.524022      4.507801  
1 1 1 10  30 2  o 43.537  3.1146 19.653  1.5464  19.862  4.8957  19.557  2.2604  43.151  5.6728 43.923  2.5732 -0.7721367     6.229151  
1 1 1 10  30 3  o 39.780  3.0418 16.402  1.6912  20.485  3.6375  12.853  3.1609  44.467  4.0901 35.094  4.5035 9.373272       6.083591  
1 1 1 10  30 4  o 41.311  2.0534 17.428  1.1831  17.120  2.5981  17.685  2.1723  40.898  3.1763 41.725  2.6032 -0.8274956     4.106764  
1 1 1 10  30 5  o 33.063  2.7503 11.176  1.2031  12.421  3.1303  10.399  1.9542  34.285  4.5651 31.842  3.0686 2.442753       5.500621  
1 1 1 10  30 6  o 20.702  2.2040 4.4087  0.6436  4.7311  1.3620  4.1198  1.2203  21.404  3.1816 19.999  3.0510 1.405346       4.408085  
1 1 1 10  30 7  o 22.882  2.3063 5.4374  0.7444  4.9878  1.4864  5.8882  1.4910  21.899  3.3938 23.864  3.1238 -1.964930      4.612638  
1 1 1 10  30 8  o 22.077  1.7186 4.6751  0.4968  3.5665  0.7694  6.6946  1.4017  18.709  2.0563 25.446  2.7544 -6.736816      3.437280  
1 1 1 10  30 9  o 33.558  1.8153 11.393  0.8108  10.544  1.3245  12.733  2.0905  32.154  2.0596 34.961  2.9897 -2.806973      3.630503  
1 1 1 10  30 10 o 15.692  1.1617 2.4151  0.2431  2.0617  0.3912  2.9951  0.6420  14.272  1.3707 17.112  1.8759 -2.840281      2.323345  
1 1 1 10  30 11 o 10.849  1.1021 1.2250  0.1534  1.2642  0.2566  1.1668  0.3814  11.187  1.1469 10.511  1.8824 0.6768150      2.204246  
1 1 1 10  30 12 o 12.728  1.2686 1.7480  0.1973  1.9267  0.3234  1.4682  0.5062  13.790  1.1725 11.665  2.2500 2.125117       2.537194  
1 1 1 10  30 13 o 15.917  1.3900 2.6685  0.2955  2.7624  0.5035  2.5349  0.7156  16.394  1.5355 15.440  2.3174 0.9539785      2.779930  
1 1 1 10  30 14 o 6.0783  1.2719 0.3974  0.1166  0.4185  0.2106  0.3712  0.2610  6.2117  1.6621 5.9449  1.9256 0.2668200      2.543735  
1 1 1 10  30 15 o 16.069  1.8889 3.1164  0.3960  3.7021  0.7268  2.4151  0.8703  18.403  1.9746 13.735  3.2206 4.668331       3.777762  
1 1 1 10  30 16 o 10.534  1.5826 1.3711  0.2272  1.6896  0.3997  0.9515  0.5265  12.481  1.6012 8.5875  2.7304 3.893412       3.165279  
1 1 1 10  31 0  o 15.659  1.7974 2.4775  0.3796  3.5061  0.8844  1.7043  0.6649  18.605  2.3769 12.713  2.6970 5.892035       3.594895  
1 1 1 10  31 1  o 49.402  3.5520 25.731  2.4361  27.002  5.5419  24.735  4.3470  50.198  5.5200 48.606  4.4716 1.592201       7.103972  
1 1 1 10  31 2  o 23.350  2.2048 5.5807  0.7211  5.6356  1.5708  5.5342  1.3329  23.412  3.3547 23.287  2.8619 0.1245613      4.409552  
1 1 1 10  31 3  o 26.831  2.2783 7.3603  0.8591  8.2030  1.8804  6.6515  1.5817  28.210  3.3329 25.452  3.1072 2.757776       4.556649  
1 1 1 10  31 4  o 83.167  4.3954 82.103  4.2344  95.260  6.7477  59.937  11.368  95.756  3.5234 70.578  8.0538 25.17876       8.790807  
1 1 1 10  31 5  o 18.732  1.8840 3.5472  0.4778  3.8748  1.1802  3.3244  0.8028  19.382  3.0447 18.082  2.2199 1.299641       3.768026  
1 1 1 10  31 6  o 30.035  2.2959 9.3709  0.9742  8.9391  1.9544  9.8000  1.9423  29.314  3.3335 30.755  3.1578 -1.440296      4.591731  
1 1 1 10  31 7  o 8.0898  1.6803 0.6820  0.2038  0.7371  0.3577  0.6090  0.4737  8.3383  2.1356 7.8414  2.5948 0.4969449      3.360559  
1 1 1 10  31 8  o 43.215  4.2016 20.343  2.3122  29.227  6.8203  15.786  3.4982  48.600  7.0168 37.830  4.6236 10.76966       8.403173  
1 1 1 10  31 9  o 10.495  1.0021 1.0183  0.1092  0.9025  0.1468  1.3541  0.4255  9.4814  0.7742 11.510  1.8486 -2.028193      2.004208  
1 1 1 10  31 10 o 15.188  1.1062 2.2281  0.2065  1.9626  0.3071  2.7735  0.6306  13.946  1.1009 16.430  1.9191 -2.483288      2.212476  
1 1 1 10  31 11 o 13.781  1.4457 2.0257  0.2187  2.0733  0.3222  1.9252  0.6808  14.315  1.1255 13.247  2.6633 1.067720       2.891330  
1 1 1 10  31 12 o 24.144  2.1418 6.4519  0.6597  6.5711  1.0663  6.2585  1.7300  25.006  2.1320 23.282  3.7152 1.723562       4.283499  
1 1 1 10  31 13 o 7.7366  1.2041 0.6648  0.1175  0.7474  0.1821  0.5145  0.3312  8.5699  1.0625 6.9033  2.1611 1.666561       2.408159  
1 1 1 10  31 14 o 13.636  1.5006 2.0897  0.2528  2.1944  0.4127  1.9241  0.6521  14.498  1.4234 12.774  2.6422 1.724068       3.001260  
1 1 1 10  31 15 o 13.959  1.3665 2.0807  0.2580  1.6034  0.4208  2.8372  0.6670  12.116  1.7366 15.802  2.1104 -3.685864      2.733077  
1 1 1 10  32 0  o 30.163  2.3973 9.5398  0.9830  8.5783  2.2449  10.289  1.7489  28.619  3.9220 31.707  2.7578 -3.088102      4.794528  
1 1 1 10  32 1  o 48.614  4.4101 26.678  2.7915  25.544  7.0175  27.428  4.6355  46.512  7.5438 50.716  4.5700 -4.204506      8.820119  
1 1 1 10  32 2  o 15.613  1.7907 2.6079  0.3698  3.4999  0.7362  1.7076  0.7431  18.588  1.9804 12.638  2.9841 5.950243       3.581434  
1 1 1 10  32 3  o 30.229  2.1472 9.0994  0.8582  11.092  2.2960  7.9099  1.3703  32.621  3.5192 27.837  2.4613 4.783859       4.294476  
1 1 1 10  32 4  o 44.239  3.9680 21.755  2.4639  21.743  5.2730  21.767  4.6251  43.903  6.0052 44.574  5.1881 -0.6704330     7.935912  
1 1 1 10  32 5  o 18.082  2.1953 3.4587  0.5450  2.8879  1.0575  4.0658  1.1247  16.338  3.3515 19.826  2.8364 -3.488083      4.390668  
1 1 1 10  32 6  o 6.8003  1.4950 0.4569  0.1507  0.4901  0.2320  0.3953  0.4301  6.8222  1.7034 6.7783  2.4573 0.4385519E-01  2.989971  
1 1 1 10  32 7  o 8.6029  1.6512 0.7850  0.2051  0.7527  0.3840  0.8222  0.4401  8.4148  2.2410 8.7909  2.4257 -0.3761072     3.302424  
1 1 1 10  32 8  o 10.409  1.6469 1.1483  0.2369  1.5628  0.5270  0.8099  0.4303  12.121  2.2582 8.6969  2.3979 3.423779       3.293834  
1 1 1 10  32 9  o 24.503  2.0988 6.3737  0.6757  6.5200  1.7285  6.2798  1.1094  24.412  3.5403 24.594  2.2553 -0.1828461     4.197657  
1 1 1 10  32 10 o 14.232  2.4012 2.2827  0.4471  2.3965  1.2048  2.2155  0.7110  14.196  4.0459 14.267  2.5870 -0.7054234E-01 4.802307  
1 1 1 10  32 11 o 16.418  1.7695 2.8257  0.3909  2.0248  0.6662  3.9632  0.9461  13.566  2.5493 19.271  2.4548 -5.704720      3.539101  
1 1 1 10  32 12 o 16.712  2.0666 3.1296  0.3490  3.0604  0.4852  3.3072  1.2439  17.239  1.4072 16.184  3.8862 1.054918       4.133134  
1 1 1 10  32 13 o 11.751  1.1788 1.5107  0.1808  1.7516  0.3285  1.2157  0.4023  13.027  1.2609 10.474  1.9922 2.552055       2.357670  
1 1 1 10  32 14 o 6.0513  1.2755 0.4057  0.1176  0.4409  0.2127  0.3622  0.2632  6.2999  1.6636 5.8027  1.9341 0.4972868      2.551090  
1 1 1 10  32 15 o 10.327  2.1117 1.4694  0.3252  1.6175  0.6844  1.3352  0.6197  10.779  3.0421 9.8749  2.9297 0.9044085      4.223444  
1 1 1 10  33 0  o 29.531  2.3170 9.0185  0.9572  9.4506  2.1188  8.6626  1.7459  30.091  3.5208 28.972  3.0131 1.118835       4.634070  
1 1 1 10  33 1  o 7.5774  1.6927 0.5058  0.2196  0.9765  0.4881  0.1209  0.3991  9.5970  2.5134 5.5578  2.2681 4.039259       3.385467  
1 1 1 10  33 2  o 48.434  5.0874 27.719  3.0689  30.468  8.1969  26.073  4.9056  48.153  8.8417 48.716  5.0350 -0.5628319     10.17478  
1 1 1 10  33 3  o 41.526  3.1392 18.789  1.8395  18.238  3.7694  19.313  3.5927  40.790  4.6206 42.261  4.2506 -1.471222      6.278302  
1 1 1 10  33 4  o 50.960  5.0072 31.788  3.5128  33.510  8.1037  30.471  6.2006  50.906  7.9594 51.013  6.0774 -0.1073952     10.01438  
1 1 1 10  33 5  o 35.531  3.0545 13.798  1.4677  13.299  3.4598  14.165  2.5491  34.465  5.0193 36.598  3.4825 -2.133099      6.109096  
1 1 1 10  33 6  o 18.971  2.3636 3.8612  0.6085  3.5819  1.0784  4.2228  1.3965  18.452  2.9220 19.491  3.7160 -1.038668      4.727239  
1 1 1 10  33 7  f 29.578  3.4229 9.4207  1.1360  12.815  3.7777  7.9612  1.6245  31.737  6.1717 27.419  2.9624 4.318535       6.845850  
1 1 1 10  33 8  o 13.349  1.5410 1.8548  0.2389  1.9485  0.7159  1.8079  0.3586  13.346  2.7742 13.352  1.3427 -0.6403923E-02 3.082077  
1 1 1 10  33 9  o 17.763  1.6372 3.3123  0.4020  3.3010  0.9116  3.3212  0.7192  17.632  2.5851 17.893  2.0097 -0.2609901     3.274377  
1 1 1 10  33 10 o 13.961  2.4391 2.1583  0.4359  2.8528  1.2592  1.7905  0.6668  15.259  4.0555 12.664  2.7111 2.595354       4.878280  
1 1 1 10  33 11 o 19.003  1.8656 3.9307  0.4928  4.4977  1.1396  3.4986  0.8683  20.055  2.8412 17.951  2.4184 2.103584       3.731108  
1 1 1 10  33 12 o 11.876  1.7567 1.6295  0.2869  1.8612  0.5297  1.3554  0.6261  13.133  2.0165 10.618  2.8770 2.514965       3.513344  
1 1 1 10  33 13 o 9.3370  1.5964 0.9519  0.1780  0.8750  0.2544  1.1311  0.5930  9.1389  1.3920 9.5351  2.8734 -0.3962040     3.192761  
1 1 1 10  33 14 o 5.1756  1.4283 0.2329  0.1447  0.2866  0.3620  0.1971  0.2409  5.6144  2.2067 4.7368  1.8139 0.8776064      2.856563  
1 1 1 10  34 0  o 22.877  2.2549 5.4664  0.7278  5.1015  1.3804  5.8733  1.5392  22.093  3.1242 23.662  3.2524 -1.569399      4.509888  
1 1 1 10  34 1  o 21.941  2.1015 4.9931  0.6326  5.1114  1.4801  4.9047  1.1049  22.051  3.3560 21.831  2.5304 0.2199440      4.203034  
1 1 1 10  34 2  o 16.511  1.8424 2.8010  0.4289  2.5286  0.8107  3.1070  0.9108  15.665  2.5875 17.358  2.6235 -1.692352      3.684836  
1 1 1 10  34 3  o 26.878  3.2282 8.0012  1.1367  8.5076  2.7955  7.6543  1.9155  26.943  5.3782 26.813  3.5720 0.1306820      6.456325  
1 1 1 10  34 4  o 10.227  1.6398 1.1252  0.2264  1.0475  0.5367  1.1818  0.3915  9.8563  2.6606 10.599  1.9175 -0.7422895     3.279627  
1 1 1 10  34 5  o 37.314  4.8308 18.309  2.4522  17.291  5.2689  19.196  4.5871  34.968  7.7397 39.661  5.7829 -4.693394      9.661515  
1 1 1 10  34 6  o 18.045  2.6281 3.6643  0.6477  3.1337  1.2285  4.2560  1.3698  16.600  3.7833 19.491  3.6489 -2.891256      5.256239  
1 1 1 10  34 7  o 20.087  2.2273 4.3323  0.5825  4.8903  1.4823  3.9711  0.9595  20.734  3.7084 19.440  2.4679 1.294262       4.454527  
1 1 1 10  34 8  o 5.8189  1.4518 0.3005  0.1521  0.1680  0.2950  0.4416  0.3142  5.0772  1.9931 6.5607  2.1114 -1.483527      2.903553  
1 1 1 10  34 9  o 18.749  2.6932 4.1829  0.6303  3.9251  1.7131  4.3330  0.9973  17.360  4.7835 20.138  2.4762 -2.778368      5.386419  
1 1 1 10  34 10 o 20.017  2.8264 4.9740  0.7650  5.1256  1.7693  4.8585  1.3478  19.556  4.5962 20.478  3.2908 -0.9218655     5.652848  
1 1 1 10  34 11 o 22.043  4.3160 8.8974  1.4051  9.1394  3.4388  8.7302  2.3758  19.962  6.9766 24.125  5.0833 -4.162643      8.632091  
1 1 1 10  34 12 o 6.0971  1.6004 0.3635  0.1835  0.3647  0.3835  0.3623  0.3518  6.1479  2.3062 6.0463  2.2194 0.1015754      3.200724  
1 1 1 10  34 13 o 11.850  2.4825 2.0748  0.4434  2.0588  1.1623  2.0847  0.7170  11.031  4.0356 12.669  2.8921 -1.637772      4.964918  
1 1 1 10  35 0  o 10.895  1.8069 1.2600  0.2623  1.1841  0.4349  1.3753  0.6608  10.559  2.1342 11.232  2.9163 -0.6728697     3.613820  
1 1 1 10  35 1  o 7.6230  1.5214 0.6127  0.1780  0.7971  0.3023  0.3488  0.4329  8.6849  1.8011 6.5612  2.4526 2.123628       3.042858  
1 1 1 10  35 2  o 34.665  10.276 48.125  8.3914  59.004  19.246  39.714  14.879  35.525  15.203 33.806  13.830 1.718815       20.55300  
1 1 1 10  35 3  o 28.854  2.8604 9.2375  1.1670  9.4791  2.3516  8.9995  2.3168  29.246  4.0203 28.462  4.0699 0.7838764      5.720704  
1 1 1 10  35 4  o 5.9561  1.5819 0.2499  0.1850  0.0706  0.3443  0.4582  0.4000  5.0033  2.0816 6.9090  2.3827 -1.905745      3.163895  
1 1 1 10  35 5  o 5.6123  1.4254 0.2538  0.1517  0.4068  0.2777  0.0696  0.3343  6.2973  1.9803 4.9274  2.0507 1.369915       2.850773  
1 1 1 10  35 6  o 19.887  2.8578 4.0338  0.6162  6.4308  2.2770  3.1444  0.8449  22.501  5.1660 17.274  2.4456 5.226141       5.715646  
1 1 1 10  35 7  o 15.081  1.8476 2.4139  0.3698  2.8322  0.9149  2.1301  0.6208  15.913  2.9850 14.249  2.1783 1.663513       3.695277  
1 1 1 10  35 8  o 12.280  1.8317 1.6734  0.3078  1.6639  0.6316  1.6825  0.6005  12.214  2.6598 12.346  2.5191 -0.1324568     3.663353  
1 1 1 10  35 9  o 9.0992  1.7287 0.9396  0.2332  0.6906  0.4983  1.1588  0.4385  7.9743  2.6612 10.224  2.2071 -2.249873      3.457387  
1 1 1 10  35 10 o 4.7135  1.3120 0.1292  0.1304  0.0020  0.2369  0.2851  0.2902  3.8989  1.6782 5.5281  2.0172 -1.629216      2.624043  
1 1 1 10  35 11 o 7.8727  1.6678 0.6920  0.2023  0.4262  0.3548  1.0446  0.4706  6.3582  2.2391 9.3872  2.4724 -3.028925      3.335601  
1 1 1 10  35 12 o 7.9829  1.8875 0.7953  0.2510  0.7345  0.5023  0.8560  0.5016  7.7216  2.6695 8.2442  2.6693 -0.5225887     3.775058  
1 1 1 10  35 13 o 12.074  2.8967 2.8448  0.6084  2.6094  1.3546  3.0368  1.1046  10.934  4.2756 13.214  3.9094 -2.279351      5.793415  
1 1 1 10  36 0  o 20.712  2.6888 4.7725  0.7481  4.0903  1.3243  5.6580  1.7192  19.120  3.5952 22.303  3.9992 -3.182932      5.377645  
1 1 1 10  36 1  o 21.527  3.0402 5.3002  0.8674  6.0961  2.0921  4.7365  1.4817  22.566  4.7814 20.488  3.7562 2.077971       6.080389  
1 1 1 10  36 2  o 54.622  5.7016 44.376  4.2193  52.935  8.6818  36.284  8.2085  61.874  7.0158 47.370  8.9896 14.50327       11.40324  
1 1 1 10  36 3  o 18.418  2.3909 3.5061  0.5747  5.4020  1.5919  2.4348  0.8995  22.070  3.6064 14.766  3.1400 7.304362       4.781766  
1 1 1 10  36 4  o 11.299  2.1266 1.4371  0.3469  1.6071  0.6231  1.2237  0.7824  12.088  2.6498 10.510  3.3269 1.578467       4.253178  
1 1 1 10  36 5  o 14.473  1.8746 2.2038  0.3567  1.8840  0.5854  2.7029  0.9133  13.413  2.1822 15.533  3.0486 -2.119612      3.749114  
1 1 1 10  36 6  o 11.618  1.6978 1.4172  0.2522  1.8140  0.6834  1.1851  0.3997  12.727  2.7625 10.508  1.9744 2.218305       3.395535  
1 1 1 10  36 7  o 19.189  3.1021 4.7277  0.8379  3.9415  1.8664  5.3681  1.5205  16.835  5.1026 21.544  3.5290 -4.708683      6.204101  
1 1 1 10  36 8  o 7.3049  1.7259 0.5374  0.1937  0.3936  0.3039  0.7902  0.5345  6.1906  2.0782 8.4192  2.7562 -2.228597      3.451892  
1 1 1 10  36 9  o 5.4900  1.3956 0.2786  0.1317  0.2043  0.2164  0.3940  0.3365  4.7653  1.7416 6.2146  2.1813 -1.449286      2.791266  
1 1 1 10  36 10 o 5.0371  1.3855 0.1997  0.1422  0.2361  0.2713  0.1597  0.2989  5.1522  1.9385 4.9219  1.9802 0.2303777      2.771078  
1 1 1 10  36 11 o 12.955  4.3737 2.9795  1.3459  2.9795  1.3459  ?       ?       12.955  4.3737 ?       ?      ?              ?         
1 1 1 10  36 12 o 9.5348  2.1231 1.3000  0.3184  1.3047  0.7594  1.2965  0.5483  9.2336  3.2734 9.8359  2.7046 -0.6023464     4.246194  
1 1 1 10  37 0  o 17.949  2.7514 3.7615  0.6774  4.0851  1.4173  3.4652  1.2974  18.688  3.9175 17.209  3.8645 1.478676       5.502833  
1 1 1 10  37 1  o 19.929  3.2159 4.6225  0.8247  6.2352  2.2692  3.7018  1.2955  22.000  5.2276 17.857  3.7469 4.142719       6.431721  
1 1 1 10  37 2  o 5.4415  1.4659 0.2117  0.1542  0.1081  0.2688  0.3513  0.3618  4.6440  1.8739 6.2389  2.2546 -1.594862      2.931731  
1 1 1 10  37 3  o 15.242  2.2154 2.6363  0.4577  2.6120  0.9991  2.6569  0.8446  15.022  3.4036 15.463  2.8368 -0.4413595     4.430818  
1 1 1 10  37 4  o 7.4747  1.7876 0.5595  0.2248  0.4006  0.4118  0.7504  0.4948  6.6113  2.4038 8.3381  2.6465 -1.726707      3.575253  
1 1 1 10  37 5  o 6.8999  1.5748 0.3471  0.1551  0.0526  0.2179  1.0749  0.5385  4.0134  1.6620 9.7864  2.6754 -5.773029      3.149590  
1 1 1 10  37 6  o 9.9064  1.4689 1.0749  0.1991  1.2087  0.4169  0.9526  0.3810  10.517  2.0554 9.2954  2.0991 1.221904       2.937789  
1 1 1 10  37 7  o 15.623  2.6839 3.0522  0.5302  3.3071  1.6198  2.9281  0.7882  14.939  4.7929 16.308  2.4166 -1.368834      5.367712  
1 1 1 10  37 8  o 11.281  2.4803 1.6596  0.4364  1.7269  0.9126  1.5978  0.8364  11.441  3.5885 11.122  3.4250 0.3192215      4.960649  
1 1 1 10  37 9  o 17.918  3.4042 5.1262  0.8037  6.5346  2.6853  4.5246  1.1470  16.555  6.1241 19.281  2.9746 -2.725462      6.808331  
1 1 1 10  37 10 o 11.336  2.2586 1.6626  0.3346  2.2863  1.0401  1.3668  0.4933  12.055  3.8380 10.617  2.3822 1.437985       4.517254  
1 1 1 10  37 11 o 9.2432  1.8356 0.9874  0.2309  2.0083  0.7021  0.4873  0.3440  12.079  2.9318 6.4070  2.2096 5.672380       3.671196  
1 1 1 10  38 0  o 14.250  1.6892 2.1653  0.3213  2.0307  0.5529  2.3521  0.7670  13.947  1.9821 14.553  2.7359 -0.6055298     3.378410  
1 1 1 10  38 1  o 5.7053  1.4499 0.2341  0.1342  0.0602  0.1989  0.5947  0.4125  3.9032  1.5983 7.5075  2.4197 -3.604203      2.899882  
1 1 1 10  38 2  o 9.9671  1.9663 1.0868  0.2693  1.0079  0.4234  1.2246  0.7399  9.5802  2.2462 10.354  3.2280 -0.7738457     3.932573  
1 1 1 10  38 3  o 22.061  4.4289 7.7670  1.4389  7.1619  2.6830  8.4670  3.1030  21.487  6.0102 22.635  6.5067 -1.148218      8.857720  
1 1 1 10  38 4  o 11.444  2.4603 1.5898  0.4294  1.6490  0.9651  1.5424  0.7735  11.543  3.6993 11.344  3.2446 0.1983204      4.920563  
1 1 1 10  38 5  o 9.5341  1.7547 1.0315  0.2409  1.2974  0.5122  0.7954  0.4548  10.684  2.4484 8.3842  2.5142 2.299788       3.509420  
1 1 1 10  38 6  o 18.489  4.5775 7.8484  1.6286  7.0103  3.9768  8.4297  2.7581  15.606  6.7983 21.372  6.1315 -5.766021      9.154908  
1 1 1 10  38 7  f 12.945  2.0583 2.0614  0.3729  1.7247  0.8242  2.3396  0.6810  11.482  3.3707 14.409  2.3633 -2.926610      4.116652  
1 1 1 10  38 8  o 11.897  2.3251 1.8887  0.4290  2.7034  0.8935  1.1362  0.8254  14.486  3.1710 9.3078  3.4013 5.178033       4.650148  
1 1 1 10  38 9  o 10.568  1.9375 1.4571  0.2929  1.2624  0.6989  1.5976  0.5041  9.5417  3.1517 11.595  2.2544 -2.053159      3.874984  
1 1 1 10  38 10 o 6.5814  1.7354 0.5066  0.2056  0.5604  0.5574  0.4751  0.3257  6.8496  2.7236 6.3132  2.1516 0.5364680      3.470886  
1 1 1 10  39 0  o 13.971  2.8437 2.5541  0.6125  3.1169  1.1754  1.9416  1.2789  15.757  3.7737 12.184  4.2550 3.573009       5.687346  
1 1 1 10  39 1  o 17.403  2.8087 3.8729  0.6719  3.8679  1.2415  3.8788  1.4644  17.728  3.6268 17.078  4.2897 0.6501617      5.617404  
1 1 1 10  39 2  o 11.857  2.2121 1.6948  0.3793  1.9597  0.7643  1.4338  0.7532  12.838  3.0230 10.875  3.2304 1.963079       4.424286  
1 1 1 10  39 3  o 9.5056  1.9449 1.0627  0.2762  1.0502  0.5684  1.0744  0.5371  9.4388  2.8070 9.5724  2.6928 -0.1335764     3.889832  
1 1 1 10  39 4  o 17.788  3.9375 5.3540  1.0280  7.3288  2.8657  4.2493  1.6031  18.669  6.3820 16.908  4.6136 1.761003       7.874964  
1 1 1 10  39 5  o 15.241  4.1937 5.3809  1.3863  5.0834  3.4666  5.5791  2.3101  13.668  6.1250 16.814  5.7300 -3.145659      8.387386  
1 1 1 10  39 6  o 14.866  3.4749 3.9550  0.8546  4.4976  2.6195  3.6923  1.2684  13.630  5.7107 16.101  3.9608 -2.470430      6.949832  
1 1 1 10  39 7  o 6.2756  1.5982 0.4140  0.1860  0.2610  0.3779  0.5624  0.3664  5.6052  2.2382 6.9460  2.2820 -1.340799      3.196414  
1 1 1 10  39 8  o 8.9377  1.9456 0.9739  0.2564  1.5981  0.6893  0.6043  0.4082  10.786  3.0561 7.0898  2.4086 3.695966       3.891145  
1 1 1 10  40 0  o 11.385  2.0896 1.5994  0.3448  1.8779  0.6585  1.2932  0.7239  12.606  2.6911 10.164  3.1976 2.441817       4.179299  
1 1 1 10  40 1  o 13.436  4.6500 2.8639  1.5245  2.8639  1.5245  ?       ?       13.436  4.6500 ?       ?      ?              ?         
1 1 1 10  40 2  o 11.867  2.9898 2.0504  0.6108  1.6201  1.0261  2.6831  1.5088  10.840  3.8089 12.894  4.6096 -2.054431      5.979619  
1 1 1 10  40 3  o 12.572  2.0087 1.8453  0.3154  2.2030  0.9290  1.6615  0.4776  12.794  3.5214 12.350  1.9336 0.4438744      4.017354  
1 1 1 10  40 4  o 13.077  2.4249 2.2734  0.4374  2.4604  1.1223  2.1541  0.7167  12.891  3.9670 13.264  2.7900 -0.3725863     4.849838  
1 1 1 10  40 5  o 11.816  2.5212 2.0427  0.4633  1.7874  0.9657  2.2780  0.8906  10.882  3.7048 12.750  3.4206 -1.867969      5.042425  
1 1 1 10  40 6  o 9.6064  1.4719 1.0824  0.1949  1.3588  0.4119  0.8341  0.3701  10.871  1.9669 8.3417  2.1902 2.529319       2.943749  
1 1 1 10  40 7  o 7.8762  1.5438 0.7491  0.1814  0.4949  0.3294  1.0608  0.4040  6.4494  2.1636 9.3029  2.2026 -2.853547      3.087534  
1 1 1 10  41 0  o 11.500  2.2654 1.7473  0.3725  1.7873  0.9529  1.7217  0.6115  11.119  3.6801 11.880  2.6428 -0.7608786     4.530794  
1 1 1 10  41 1  o 9.0283  1.6008 0.9676  0.2051  0.8403  0.4117  1.0939  0.4088  8.3740  2.3581 9.6826  2.1656 -1.308548      3.201592  
1 1 1 10  41 2  o 7.0120  1.5663 0.5751  0.1743  0.6128  0.3268  0.5321  0.3735  7.2309  2.1224 6.7930  2.3041 0.4379234      3.132606  
1 1 1 10  41 3  o 10.376  1.4696 1.2562  0.2081  1.1440  0.4090  1.3724  0.4236  9.8499  2.1363 10.903  2.0187 -1.052640      2.939213  
1 1 1 10  41 4  o 7.2454  1.4506 0.6039  0.1579  0.8733  0.3568  0.3900  0.2833  8.5775  2.0951 5.9134  2.0068 2.664119       2.901136  
1 1 1 10  41 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 10  42 0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 10  42 1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 10  42 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 11  0  0  o 13.688  2.1566 1.8470  0.3635  0.6427  0.5342  4.4118  1.1376  6.5896  3.3185 20.787  2.7553 0.000000       0.000000  
1 1 1 11  0  1  o 114.418 2.4388 131.283 3.9303  126.925 7.5132  136.063 8.2417  112.438 3.3476 116.398 3.5476 0.000000       0.000000  
1 1 1 11  0  2  o 9.2261  2.8673 1.2267  0.3966  1.3698  0.7383  1.0606  0.8569  9.9916  3.8913 8.4606  4.2124 0.000000       0.000000  
1 1 1 11  0  3  o 182.244 3.1707 334.626 8.1175  311.636 16.761  356.217 15.741  176.093 4.7668 188.395 4.1823 0.000000       0.000000  
1 1 1 11  0  4  o 65.846  2.7780 42.389  2.0500  47.992  6.8483  39.995  2.9258  68.603  5.0457 63.089  2.3256 0.000000       0.000000  
1 1 1 11  0  5  o 72.375  2.7704 53.046  2.8083  54.291  5.4107  51.703  5.8390  73.309  3.7105 71.441  4.1151 0.000000       0.000000  
1 1 1 11  0  6  o 19.330  1.9360 3.8636  0.5125  3.8314  1.0629  3.8936  0.9896  19.086  2.9386 19.575  2.5213 0.000000       0.000000  
1 1 1 11  0  7  o 17.327  2.6692 3.4247  0.5651  2.8320  1.1767  3.9723  1.0872  15.168  4.4686 19.486  2.9207 0.000000       0.000000  
1 1 1 11  0  8  o 125.874 2.9105 160.276 5.0122  155.486 11.558  163.944 8.8501  124.060 4.6727 127.688 3.4712 0.000000       0.000000  
1 1 1 11  0  9  o 15.283  1.8582 2.5083  0.3686  2.3249  0.7091  2.7068  0.7677  14.593  2.6871 15.973  2.5673 0.000000       0.000000  
1 1 1 11  0  10 o 74.211  2.4032 55.598  2.4736  55.633  4.5044  55.555  5.4866  74.307  3.0419 74.116  3.7213 0.000000       0.000000  
1 1 1 11  0  11 o 13.797  2.4667 2.2402  0.4162  1.9080  0.8007  2.5997  0.8666  12.424  3.7069 15.171  3.2553 0.000000       0.000000  
1 1 1 11  0  12 o 37.595  1.7814 14.695  0.8811  12.548  2.0728  16.283  1.5326  34.996  3.0039 40.195  1.9158 0.000000       0.000000  
1 1 1 11  0  13 o 78.205  2.6509 61.383  2.7428  64.491  6.9662  59.364  4.5241  79.657  4.4008 76.752  2.9567 0.000000       0.000000  
1 1 1 11  0  14 o 9.5737  2.0163 1.0860  0.3797  -0.4614 0.8701  2.2842  0.6738  4.5938  3.1457 14.554  2.5232 0.000000       0.000000  
1 1 1 11  0  15 o 4.5349  1.8364 0.1491  0.2131  0.4268  0.3370  -0.3282 0.5793  5.3608  2.6461 3.7090  2.5471 0.000000       0.000000  
1 1 1 11  0  16 o 16.948  1.8533 2.9641  0.4086  3.5690  0.9953  2.5428  0.6932  18.330  2.8828 15.566  2.3300 0.000000       0.000000  
1 1 1 11  0  17 o 27.913  1.9362 8.0175  0.7257  7.5652  1.2441  8.6506  1.7414  27.102  2.3281 28.725  3.0944 0.000000       0.000000  
1 1 1 11  0  18 o 36.057  2.0673 13.621  1.0240  15.225  1.9664  11.877  2.1369  38.483  2.5784 33.630  3.2321 0.000000       0.000000  
1 1 1 11  0  19 o 34.985  2.2658 12.866  1.0799  12.328  1.9119  13.564  2.4815  34.344  2.8204 35.625  3.5468 0.000000       0.000000  
1 1 1 11  0  20 o 44.931  4.3974 24.724  2.3366  27.711  4.0713  20.700  5.4838  50.328  4.0976 39.534  7.7819 0.000000       0.000000  
1 1 1 11  0  21 o 11.245  5.2488 2.1548  1.3065  2.1548  1.3065  2.1548  1.3065  11.245  5.2488 11.245  5.2488 0.000000       0.000000  
1 1 1 11  0  22 o 12.126  4.3309 2.2030  0.9563  2.2030  0.9563  2.2030  0.9563  12.126  4.3309 12.126  4.3309 0.000000       0.000000  
1 1 1 11  0  23 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 11  1  0  o 193.746 2.5764 375.772 6.5061  379.544 16.991  373.431 10.543  194.408 4.3700 193.084 2.7302 1.323700       5.152764  
1 1 1 11  1  1  o 58.291  1.7569 33.442  1.3718  31.053  2.2582  37.140  3.4948  55.698  2.0271 60.883  2.8701 -5.184998      3.513797  
1 1 1 11  1  2  o 50.740  2.5843 26.394  1.5323  24.231  4.5949  27.476  2.2989  49.094  4.6798 52.386  2.1941 -3.292561      5.168599  
1 1 1 11  1  3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 11  1  4  o 129.098 2.2281 166.861 4.0598  159.331 7.7491  175.146 8.5274  126.054 3.0737 132.143 3.2266 -6.089432      4.456295  
1 1 1 11  1  5  o 63.048  2.5112 38.679  2.0347  45.091  5.6880  35.108  3.1680  66.923  4.2496 59.173  2.6769 7.750389       5.022479  
1 1 1 11  1  6  o 58.857  1.6526 34.740  1.3716  35.184  2.6407  34.259  2.8540  59.255  2.2282 58.458  2.4411 0.7967644      3.305130  
1 1 1 11  1  7  o 38.310  1.3764 14.850  0.7278  16.031  1.3308  13.426  1.6061  40.016  1.6628 36.605  2.1939 3.411350       2.752826  
1 1 1 11  1  8  o 59.279  1.4349 35.231  1.2023  36.434  2.4025  34.027  2.4067  60.294  1.9923 58.264  2.0654 2.030235       2.869717  
1 1 1 11  1  9  o 11.445  1.5500 1.3111  0.2332  1.0568  0.3876  1.6952  0.5854  10.096  1.9904 12.795  2.3766 -2.699585      3.099999  
1 1 1 11  1  10 o 74.420  2.0909 55.676  2.1991  57.144  4.3559  54.179  4.4414  75.420  2.8878 73.421  3.0246 1.999222       4.181799  
1 1 1 11  1  11 o 33.054  1.4936 10.987  0.6943  10.310  1.4412  11.616  1.3397  32.062  2.2476 34.045  1.9676 -1.982372      2.987107  
1 1 1 11  1  12 o 59.022  1.3752 34.436  1.0701  32.749  1.7348  37.153  2.7927  57.187  1.5168 60.857  2.2944 -3.670116      2.750489  
1 1 1 11  1  13 o 16.488  1.0769 2.7484  0.2447  2.5219  0.5458  2.9324  0.4435  15.863  1.7204 17.113  1.2958 -1.250624      2.153776  
1 1 1 11  1  14 o 28.323  1.2476 8.0421  0.4993  8.5231  1.0153  7.5767  0.9826  29.157  1.7411 27.489  1.7873 1.668209       2.495204  
1 1 1 11  1  15 f 56.718  1.2820 32.213  1.0209  30.907  1.8871  33.752  2.2241  55.485  1.7006 57.951  1.9189 -2.466347      2.564044  
1 1 1 11  1  16 o 20.270  1.1608 4.0790  0.3245  3.7389  0.5619  4.5442  0.7684  19.294  1.4560 21.246  1.8083 -1.951447      2.321622  
1 1 1 11  1  17 o 8.5145  1.5052 0.7522  0.2035  1.1607  0.3627  0.2299  0.4636  10.727  1.6906 6.3021  2.4909 4.424772       3.010439  
1 1 1 11  1  18 o 25.821  1.2608 6.7659  0.4599  7.2166  0.9292  6.3243  0.9105  26.681  1.7414 24.961  1.8238 1.720224       2.521635  
1 1 1 11  1  19 f 19.689  1.3182 3.9614  0.3612  3.9389  0.6545  3.9890  0.8061  19.671  1.6636 19.707  2.0451 -0.3611374E-01 2.636336  
1 1 1 11  1  20 o 8.8503  1.5175 0.8479  0.1881  0.8951  0.3689  0.7988  0.3837  9.1141  2.0705 8.5864  2.2191 0.5277548      3.035042  
1 1 1 11  1  21 o 8.4256  2.2005 0.7179  0.3460  0.7191  0.6535  0.7165  0.7355  8.3540  3.0290 8.4973  3.1927 -0.1433315     4.400935  
1 1 1 11  1  22 o 16.350  3.3083 4.2582  0.8039  4.2211  1.3588  4.3118  1.9683  17.433  3.9828 15.268  5.2836 2.164874       6.616601  
1 1 1 11  1  23 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 11  2  0  o 34.392  1.6562 11.807  0.8015  12.460  1.7260  11.242  1.4965  35.275  2.4465 33.510  2.2330 1.765213       3.312306  
1 1 1 11  2  1  o 179.291 2.6005 320.707 6.2191  331.620 15.646  313.508 10.322  181.700 4.3055 176.881 2.9178 4.819534       5.201029  
1 1 1 11  2  2  o 96.376  2.8860 92.397  3.1640  90.964  4.5814  95.595  10.227  95.308  2.4035 97.445  5.2478 -2.136871      5.771977  
1 1 1 11  2  3  o 164.162 3.0075 271.166 6.9316  263.940 14.754  277.569 13.074  162.042 4.5525 166.282 3.9312 -4.240341      6.014969  
1 1 1 11  2  4  o 44.962  1.7790 20.168  1.1232  16.713  2.1015  24.135  2.4126  40.842  2.5728 49.083  2.4577 -8.241589      3.557999  
1 1 1 11  2  5  o 103.303 2.3109 108.662 3.1416  100.100 7.8061  114.428 5.2574  99.758  3.9125 106.847 2.4603 -7.089523      4.621753  
1 1 1 11  2  6  o 68.272  2.2502 46.770  2.1686  45.740  4.1638  47.889  4.5256  67.498  3.0844 69.047  3.2771 -1.549660      4.500367  
1 1 1 11  2  7  o 48.009  1.5817 23.102  1.0708  22.973  2.2359  23.221  2.0548  47.875  2.3351 48.143  2.1341 -0.2671661     3.163400  
1 1 1 11  2  8  o 98.459  2.5305 96.885  3.4959  80.974  6.4288  115.849 7.6628  89.665  3.5849 107.252 3.5723 -17.58752      5.060925  
1 1 1 11  2  9  o 167.522 2.3162 282.042 5.4720  276.941 10.433  287.670 11.508  165.969 3.1430 169.075 3.4032 -3.106354      4.632490  
1 1 1 11  2  10 o 89.638  2.2454 80.520  2.8279  76.724  5.2377  84.975  6.1464  87.376  2.9972 91.899  3.3441 -4.522865      4.490702  
1 1 1 11  2  11 o 96.903  2.3735 94.907  3.1965  90.740  7.0467  98.367  5.8504  94.878  3.7136 98.929  2.9569 -4.051109      4.746966  
1 1 1 11  2  12 o 90.221  2.4792 82.031  3.1579  81.005  6.5051  83.000  6.1370  89.649  3.6281 90.794  3.3797 -1.144379      4.958345  
1 1 1 11  2  13 o 40.890  1.1231 16.748  0.6489  16.582  1.2633  16.922  1.3341  40.684  1.5525 41.096  1.6232 -0.4114952     2.246140  
1 1 1 11  2  14 f 49.490  1.1085 24.533  0.7755  23.614  1.5168  25.495  1.5867  48.543  1.5623 50.438  1.5729 -1.895729      2.216969  
1 1 1 11  2  15 o 49.103  1.3941 24.241  0.9679  24.789  1.9432  23.697  1.9286  49.658  1.9566 48.548  1.9863 1.109650       2.788128  
1 1 1 11  2  16 o 17.056  1.4333 2.8383  0.3303  3.5212  0.8465  2.4012  0.5418  18.666  2.2675 15.447  1.7537 3.219082       2.866512  
1 1 1 11  2  17 o 25.622  1.3820 6.6361  0.4998  7.2744  1.0339  6.0386  0.9677  26.817  1.9276 24.426  1.9809 2.391769       2.764002  
1 1 1 11  2  18 o 30.515  1.4348 9.4776  0.6161  10.992  1.2899  8.0930  1.1794  32.865  1.9625 28.166  2.0937 4.698624       2.869615  
1 1 1 11  2  19 o 34.697  1.7096 12.382  0.8317  10.414  1.5160  14.775  1.8425  31.684  2.3923 37.710  2.4430 -6.026217      3.419296  
1 1 1 11  2  20 o 7.6324  1.5254 0.6177  0.1786  0.3987  0.3578  0.8360  0.3566  6.4586  2.2510 8.8061  2.0593 -2.347528      3.050883  
1 1 1 11  2  21 o 11.647  2.5877 1.5634  0.4376  2.2997  1.2218  1.1526  0.6818  13.330  4.1465 9.9635  3.0971 3.366973       5.175465  
1 1 1 11  2  22 o 9.1848  2.4754 1.0223  0.4543  1.2494  0.8744  0.7766  0.9454  9.8017  3.5087 8.5679  3.4927 1.233710       4.950716  
1 1 1 11  2  23 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 11  3  0  o 118.087 1.6570 139.482 2.7529  142.060 5.8834  137.214 5.1736  119.103 2.4699 117.071 2.2096 2.032219       3.313997  
1 1 1 11  3  1  o 67.051  2.2222 43.699  1.7663  41.131  2.5929  49.187  5.5406  64.101  2.0225 70.000  3.9576 -5.898392      4.444443  
1 1 1 11  3  2  o 104.632 1.5443 109.533 2.2778  111.149 4.8000  108.072 4.3347  105.361 2.2779 103.902 2.0860 1.458099       3.088695  
1 1 1 11  3  3  o 137.138 1.9005 188.261 3.6746  185.053 6.9946  191.812 7.7417  135.919 2.5731 138.357 2.7977 -2.438690      3.801025  
1 1 1 11  3  4  o 92.115  2.9821 85.692  3.1298  84.320  9.9315  86.323  4.5699  91.408  5.4325 92.823  2.4616 -1.414772      5.964199  
1 1 1 11  3  5  o 47.160  2.3433 22.344  1.5612  22.056  3.1925  22.620  3.0553  46.857  3.4067 47.464  3.2185 -0.6073341     4.686637  
1 1 1 11  3  6  o 146.733 2.6720 217.648 5.3889  208.591 12.307  224.703 9.5867  143.882 4.2766 149.583 3.2045 -5.700500      5.344005  
1 1 1 11  3  7  o 56.065  1.9030 31.717  1.4633  30.195  3.3544  32.894  2.5957  54.840  3.0583 57.290  2.2654 -2.450401      3.805964  
1 1 1 11  3  8  o 43.172  1.6956 18.730  0.9754  18.534  2.4245  18.863  1.6318  42.955  2.8221 43.388  1.8805 -0.4329338     3.391258  
1 1 1 11  3  9  o 43.106  1.4339 17.584  0.7930  22.987  2.2902  14.722  1.2130  47.869  2.3922 38.343  1.5818 9.526493       2.867822  
1 1 1 11  3  10 o 57.684  1.5137 33.144  1.2258  30.286  2.2458  36.578  2.6989  54.970  2.0427 60.398  2.2343 -5.427773      3.027317  
1 1 1 11  3  11 f 75.297  2.1990 57.054  2.3393  53.796  4.6587  60.339  4.6986  73.127  3.1853 77.468  3.0326 -4.340759      4.398082  
1 1 1 11  3  12 o 104.337 2.0539 109.484 2.9606  108.861 6.7482  109.972 5.2747  104.006 3.2441 104.667 2.5197 -0.6604919     4.107746  
1 1 1 11  3  13 o 93.715  1.9429 88.399  2.5691  86.649  5.3086  90.039  4.9782  92.793  2.8605 94.636  2.6302 -1.843544      3.885896  
1 1 1 11  3  14 o 18.860  1.2963 3.5571  0.3448  3.2741  0.6532  3.8736  0.7304  18.068  1.8076 19.651  1.8585 -1.582914      2.592568  
1 1 1 11  3  15 o 38.800  1.0459 15.035  0.5622  15.654  1.2894  14.556  0.9970  39.492  1.6324 38.107  1.3081 1.385372       2.091887  
1 1 1 11  3  16 o 19.139  1.3989 3.6995  0.3751  3.6085  0.8069  3.7785  0.7010  18.906  2.1339 19.372  1.8094 -0.4658947     2.797767  
1 1 1 11  3  17 o 29.186  1.2072 8.7016  0.4560  8.1538  1.1746  9.0493  0.7453  28.364  2.0706 30.009  1.2419 -1.645460      2.414456  
1 1 1 11  3  18 o 41.737  1.6616 17.865  0.9775  17.749  1.8640  17.992  2.0553  41.644  2.2380 41.829  2.4567 -0.1854782     3.323253  
1 1 1 11  3  19 f 9.6886  1.2816 1.0009  0.1683  0.7204  0.3477  1.2639  0.3260  8.2131  2.1067 11.164  1.4601 -2.951015      2.563244  
1 1 1 11  3  20 o 10.350  2.1514 1.1702  0.3208  1.2582  0.4906  1.0039  0.9268  10.754  2.3459 9.9460  3.6071 0.8076162      4.302790  
1 1 1 11  3  21 o 15.061  2.4569 2.7185  0.5080  2.3503  0.9168  3.1762  1.1393  14.009  3.3189 16.113  3.6236 -2.103068      4.913772  
1 1 1 11  3  22 o 14.472  2.9199 3.1152  0.6370  2.8506  1.5051  3.3094  1.1044  13.160  4.6139 15.785  3.5798 -2.625717      5.839799  
1 1 1 11  3  23 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 11  4  0  o 68.322  2.0620 46.356  1.9126  44.296  3.2401  49.323  4.6679  66.507  2.4359 70.136  3.3278 -3.629097      4.124052  
1 1 1 11  4  1  o 64.362  1.4460 41.475  1.3142  41.762  2.5550  41.172  2.7062  64.593  1.9778 64.130  2.1100 0.4623337      2.891996  
1 1 1 11  4  2  o 154.486 2.3184 239.199 5.0609  243.048 10.414  235.559 9.8461  155.687 3.3444 153.286 3.2117 2.401031       4.636802  
1 1 1 11  4  3  o 214.250 2.0791 460.031 6.2986  471.879 12.744  448.453 12.454  216.978 2.9366 211.522 2.9439 5.455643       4.158173  
1 1 1 11  4  4  o 89.223  2.0732 79.800  2.6061  80.487  5.5026  79.183  4.9510  89.576  3.0715 88.871  2.7855 0.7043076      4.146434  
1 1 1 11  4  5  o 85.255  1.7930 72.545  2.1492  78.258  4.6737  67.682  3.9791  88.338  2.6453 82.171  2.4212 6.166763       3.586087  
1 1 1 11  4  6  o 79.803  2.1809 63.933  2.4508  63.922  4.6531  63.945  5.1781  79.812  2.9150 79.794  3.2447 0.1895142E-01  4.361826  
1 1 1 11  4  7  o 48.092  1.5198 23.245  1.0293  25.216  2.0321  21.223  2.0858  50.169  2.0253 46.015  2.2665 4.154129       3.039540  
1 1 1 11  4  8  o 165.443 3.3232 276.154 7.6783  266.819 13.933  287.613 17.104  162.509 4.2869 168.376 5.0790 -5.867035      6.646329  
1 1 1 11  4  9  o 30.791  1.7988 9.4605  0.7480  9.8261  1.8342  9.2087  1.2632  31.272  2.9326 30.310  2.0838 0.9628716      3.597552  
1 1 1 11  4  10 o 44.441  1.8386 20.001  1.1030  18.782  2.6169  20.889  1.9065  43.231  3.0267 45.651  2.0882 -2.419655      3.677131  
1 1 1 11  4  11 o 109.373 3.9418 121.491 6.0539  116.431 11.199  127.443 13.177  107.022 5.2323 111.724 5.8970 -4.701775      7.883592  
1 1 1 11  4  12 o 54.549  1.4204 29.803  1.0942  30.685  2.2755  28.986  2.1079  55.322  2.0565 53.775  1.9599 1.547451       2.840872  
1 1 1 11  4  13 o 84.299  2.2145 71.620  2.6342  71.861  5.0799  71.360  5.4713  84.472  3.0068 84.126  3.2518 0.3457184      4.428916  
1 1 1 11  4  14 o 91.918  1.8860 84.944  2.4428  87.374  5.1811  82.777  4.6220  93.133  2.7815 90.703  2.5478 2.429863       3.772065  
1 1 1 11  4  15 o 9.8105  1.4341 0.9592  0.1849  0.7255  0.3029  1.3253  0.4745  8.3327  1.8644 11.288  2.1797 -2.955568      2.868285  
1 1 1 11  4  16 o 40.615  1.3271 16.604  0.7616  17.257  1.5736  15.992  1.4759  41.384  1.9013 39.846  1.8521 1.537994       2.654236  
1 1 1 11  4  17 o 44.567  1.7522 20.279  1.1026  19.152  2.2204  21.390  2.1900  43.305  2.5637 45.829  2.3893 -2.523323      3.504467  
1 1 1 11  4  18 o 35.820  1.4362 13.055  0.7106  13.282  1.6309  12.880  1.2594  36.012  2.2643 35.628  1.7675 0.3841286      2.872487  
1 1 1 11  4  19 o 24.737  1.4166 6.3264  0.4890  6.8833  0.9280  5.7061  1.0338  25.962  1.7872 23.513  2.1983 2.449043       2.833148  
1 1 1 11  4  20 o 11.781  2.2748 1.5190  0.3493  1.4689  0.5145  1.6250  1.0880  11.658  2.2882 11.905  3.9324 -0.2460537     4.549661  
1 1 1 11  4  21 o 9.9636  1.8352 1.1307  0.2607  1.3050  0.4086  0.8237  0.7202  11.146  1.8326 8.7808  3.1801 2.365666       3.670401  
1 1 1 11  4  22 o 6.9288  1.9701 0.4162  0.2927  0.3005  0.5368  0.5549  0.6439  6.4000  2.6241 7.4577  2.9394 -1.057696      3.940275  
1 1 1 11  4  23 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 11  5  0  o 74.273  2.3197 55.203  2.4312  58.209  5.1196  52.485  4.6300  76.189  3.3598 72.356  3.1995 3.833542       4.639462  
1 1 1 11  5  1  o 188.540 2.0806 356.278 5.5463  362.192 11.038  350.304 11.148  190.118 2.9029 186.961 2.9813 3.156601       4.161132  
1 1 1 11  5  2  o 29.994  1.3321 9.0132  0.5636  9.8983  1.1433  8.1525  1.1117  31.449  1.8177 28.539  1.9477 2.909575       2.664110  
1 1 1 11  5  3  o 81.717  1.5152 66.538  1.7332  70.790  3.8470  63.051  3.1543  84.074  2.2879 79.360  1.9873 4.714119       3.030473  
1 1 1 11  5  4  o 47.650  1.7519 22.755  1.1787  24.763  2.4091  20.832  2.3077  49.710  2.4232 45.590  2.5309 4.119995       3.503847  
1 1 1 11  5  5  o 81.388  2.5449 66.486  2.9026  65.198  5.3539  68.011  6.3395  80.560  3.3229 82.215  3.8554 -1.654716      5.089799  
1 1 1 11  5  6  o 36.158  1.3706 12.930  0.6929  15.756  1.5627  10.678  1.2447  39.663  1.9700 32.654  1.9060 7.009464       2.741109  
1 1 1 11  5  7  o 128.032 2.2568 164.706 3.9818  164.919 9.1660  164.543 7.0401  128.024 3.5798 128.040 2.7492 -0.1617432E-01 4.513648  
1 1 1 11  5  8  o 95.938  2.2249 91.067  2.8014  99.320  7.3947  86.033  4.5099  99.276  3.7244 92.601  2.4351 6.674591       4.449793  
1 1 1 11  5  9  o 74.633  2.0319 55.799  2.1287  53.765  3.9348  58.197  4.6376  73.177  2.6886 76.090  3.0474 -2.912514      4.063899  
1 1 1 11  5  10 o 28.045  1.4471 7.8516  0.5719  8.6325  1.2244  7.1672  1.0730  29.347  2.0861 26.743  2.0062 2.604084       2.894241  
1 1 1 11  5  11 o 93.036  2.1222 87.094  2.7895  83.405  5.6108  90.741  5.5475  91.061  3.0808 95.010  2.9194 -3.948769      4.244335  
1 1 1 11  5  12 o 56.501  1.6261 31.847  1.2873  29.749  2.3455  34.399  2.8534  54.462  2.1533 58.540  2.4372 -4.078064      3.252187  
1 1 1 11  5  13 o 111.887 2.1927 126.076 3.4609  127.881 7.2479  124.427 6.6239  112.621 3.2178 111.154 2.9796 1.466515       4.385466  
1 1 1 11  5  14 f 30.593  1.1046 9.3862  0.4775  9.8848  0.9604  8.8932  0.9497  31.403  1.5292 29.783  1.5944 1.619764       2.209231  
1 1 1 11  5  15 o 19.311  1.3515 3.7136  0.3430  3.9089  0.8934  3.5919  0.5567  19.699  2.2676 18.923  1.4710 0.7758694      2.702935  
1 1 1 11  5  16 o 45.002  1.2677 20.391  0.8067  19.770  1.5960  21.025  1.6310  44.309  1.8010 45.696  1.7847 -1.387104      2.535475  
1 1 1 11  5  17 o 49.645  2.5127 23.930  1.4002  30.681  4.8681  21.205  1.9656  53.590  4.5420 45.700  2.1506 7.889679       5.025411  
1 1 1 11  5  18 o 40.373  1.5218 16.701  0.8625  15.825  1.8153  17.493  1.6432  39.297  2.3097 41.449  1.9822 -2.151443      3.043668  
1 1 1 11  5  19 o 16.371  1.4430 2.7545  0.3340  2.7954  0.6812  2.7152  0.6551  16.484  2.0662 16.257  2.0148 0.2269020      2.885973  
1 1 1 11  5  20 o 38.698  5.0695 22.860  2.4572  26.071  4.1694  18.252  5.9839  46.723  4.4618 30.673  9.1045 16.05047       10.13898  
1 1 1 11  5  21 o 13.384  1.8687 2.1377  0.3183  2.5772  0.5289  1.4733  0.7994  15.716  1.6826 11.052  3.3373 4.664482       3.737438  
1 1 1 11  5  22 o 8.4948  2.0958 0.8494  0.2951  0.8953  0.8142  0.8233  0.4629  8.6700  3.3305 8.3196  2.5452 0.3504372      4.191682  
1 1 1 11  5  23 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 11  6  0  o 52.273  1.7500 27.331  1.2921  29.164  2.6800  25.625  2.4952  53.963  2.4832 50.583  2.4664 3.379669       3.499938  
1 1 1 11  6  1  o 98.979  1.6262 97.077  2.0530  94.240  3.2274  102.036 5.6417  97.044  1.6628 100.915 2.7952 -3.871201      3.252458  
1 1 1 11  6  2  o 9.6961  1.5666 1.0117  0.2192  1.4105  0.3831  0.4788  0.5120  11.872  1.6136 7.5197  2.6857 4.352662       3.133121  
1 1 1 11  6  3  o 34.624  1.3071 11.943  0.6223  11.586  1.0847  12.424  1.4597  34.024  1.5940 35.224  2.0721 -1.200127      2.614254  
1 1 1 11  6  4  o 56.148  1.6210 31.617  1.2419  31.412  2.9297  31.768  2.1555  55.973  2.6171 56.324  1.9135 -0.3508797     3.242036  
1 1 1 11  6  5  o 134.683 1.9636 181.975 3.7399  183.131 7.5308  180.835 7.4296  135.106 2.7870 134.260 2.7669 0.8465118      3.927215  
1 1 1 11  6  6  o 145.792 2.6283 212.634 5.0949  208.311 8.4267  219.244 12.886  144.082 2.9243 147.503 4.3681 -3.421249      5.256582  
1 1 1 11  6  7  o 121.132 2.0259 147.428 3.4181  148.051 6.2214  146.669 7.5857  121.468 2.5609 120.796 3.1399 0.6720276      4.051821  
1 1 1 11  6  8  o 15.900  1.3588 2.5411  0.3039  2.3768  0.6293  2.6945  0.5878  15.399  2.0432 16.401  1.7919 -1.001429      2.717653  
1 1 1 11  6  9  o 55.894  1.4487 31.329  1.1435  30.820  2.3449  31.814  2.2320  55.446  2.1146 56.342  1.9807 -0.8961143     2.897377  
1 1 1 11  6  10 o 65.617  2.0055 43.282  1.8268  42.853  4.0951  43.627  3.2981  65.292  3.1360 65.942  2.5007 -0.6497803     4.010990  
1 1 1 11  6  11 o 127.566 3.2780 164.652 5.7611  163.037 10.158  166.767 13.310  127.059 3.9972 128.072 5.1964 -1.012833      6.555904  
1 1 1 11  6  12 o 46.465  1.8107 21.740  1.1786  22.419  2.2090  20.964  2.5268  47.262  2.3369 45.669  2.7664 1.592907       3.621377  
1 1 1 11  6  13 o 55.415  1.4120 30.840  1.0688  30.579  2.5119  31.034  1.8605  55.184  2.2760 55.646  1.6717 -0.4619598     2.823935  
1 1 1 11  6  14 o 43.236  1.4531 18.716  0.8507  19.158  2.0638  18.405  1.4473  43.638  2.3646 42.835  1.6894 0.8033829      2.906129  
1 1 1 11  6  15 o 18.519  1.4818 3.4509  0.3828  3.4622  0.8468  3.4415  0.6987  18.536  2.2843 18.503  1.8881 0.3317261E-01  2.963644  
1 1 1 11  6  16 o 11.051  1.2491 1.1677  0.1824  1.5489  0.4985  0.9478  0.2876  12.390  2.0119 9.7116  1.4809 2.678161       2.498167  
1 1 1 11  6  17 o 16.929  1.3794 2.8775  0.3163  3.0557  0.7750  2.7546  0.5343  17.335  2.2355 16.524  1.6166 0.8104687      2.758796  
1 1 1 11  6  18 o 44.481  1.8936 20.473  1.1315  20.153  2.7478  20.697  1.9236  43.930  3.1275 45.032  2.1358 -1.101250      3.787192  
1 1 1 11  6  19 o 45.425  3.9389 24.132  2.0679  27.369  6.4304  22.598  3.0480  45.021  7.1415 45.829  3.3255 -0.8076096     7.877785  
1 1 1 11  6  20 o 9.1569  2.0991 0.8645  0.3140  1.3171  0.7167  0.5117  0.5587  10.789  3.1356 7.5248  2.7916 3.264131       4.198193  
1 1 1 11  6  21 o 15.725  1.9335 2.8011  0.4113  2.8729  0.7509  2.7141  0.9094  16.279  2.3064 15.172  3.1040 1.106470       3.867088  
1 1 1 11  6  22 o 13.445  2.7196 2.1851  0.7057  2.1851  0.7057  ?       ?       13.445  2.7196 ?       ?      ?              ?         
1 1 1 11  7  0  o 70.007  2.5877 48.996  2.5104  50.712  5.7423  47.664  4.4603  71.066  4.0401 68.948  3.2345 2.117859       5.175424  
1 1 1 11  7  1  o 200.936 2.1927 402.969 6.1102  389.314 10.856  420.550 13.977  197.113 2.7537 204.758 3.4131 -7.645248      4.385490  
1 1 1 11  7  2  o 35.384  1.3098 12.529  0.6550  11.803  1.2853  13.284  1.3355  34.338  1.8716 36.430  1.8330 -2.092335      2.619646  
1 1 1 11  7  3  o 16.567  1.2632 2.7232  0.2898  2.9546  0.6735  2.5485  0.5086  17.177  1.9604 15.957  1.5936 1.220384       2.526399  
1 1 1 11  7  4  o 26.126  1.3005 6.7861  0.4770  7.6065  1.0516  6.1049  0.8731  27.559  1.9078 24.692  1.7679 2.867008       2.601007  
1 1 1 11  7  5  o 57.425  1.5741 33.059  1.2763  32.545  2.6240  33.547  2.4849  56.986  2.3023 57.865  2.1472 -0.8790588     3.148178  
1 1 1 11  7  6  o 174.595 2.3083 306.276 5.6909  331.171 11.575  282.201 11.195  181.594 3.1872 167.596 3.3398 13.99773       4.616523  
1 1 1 11  7  7  o 88.281  2.1151 77.451  2.5429  83.852  6.1876  72.986  4.3171  91.282  3.3893 85.281  2.5311 6.000534       4.230108  
1 1 1 11  7  8  o 26.330  1.5005 6.9487  0.5587  7.1017  1.1320  6.7997  1.1030  26.616  2.1266 26.044  2.1176 0.5719051      3.001078  
1 1 1 11  7  9  o 24.625  1.4766 6.0980  0.5104  5.7807  1.0764  6.3841  0.9705  24.009  2.2415 25.241  1.9226 -1.231333      2.953119  
1 1 1 11  7  10 o 82.972  2.7355 69.371  3.2055  68.490  6.2010  70.313  6.6360  82.446  3.7606 83.499  3.9737 -1.053284      5.471072  
1 1 1 11  7  11 o 46.912  1.3679 22.149  0.9020  24.009  1.7585  20.190  1.8519  48.950  1.7962 44.874  2.0634 4.075687       2.735731  
1 1 1 11  7  12 o 7.6966  1.5976 0.4295  0.2221  1.2064  0.5107  -0.1684 0.3930  10.748  2.4321 4.6450  2.0723 6.103257       3.195297  
1 1 1 11  7  13 o 137.573 2.6390 190.953 5.0925  196.633 11.092  186.132 9.4151  139.358 3.9796 135.788 3.4669 3.569962       5.277911  
1 1 1 11  7  14 o 82.103  2.0268 67.707  2.2206  69.845  5.5728  66.291  3.6916  83.031  3.3558 81.175  2.2738 1.855362       4.053641  
1 1 1 11  7  15 o 115.464 3.4701 138.235 5.4771  139.808 12.885  137.072 9.5267  115.406 5.5825 115.521 4.1234 -0.1156311     6.940233  
1 1 1 11  7  16 o 7.5325  1.5055 0.5275  0.1975  0.9986  0.3787  0.0142  0.4126  9.7707  2.0069 5.2943  2.2445 4.476436       3.010933  
1 1 1 11  7  17 o 36.460  1.5187 13.403  0.7074  13.903  1.9253  13.114  1.1182  36.856  2.6119 36.064  1.5503 0.7922516      3.037360  
1 1 1 11  7  18 o 25.365  1.1082 6.5477  0.3919  6.0204  0.8403  7.0085  0.7344  24.372  1.7239 26.357  1.3932 -1.985296      2.216480  
1 1 1 11  7  19 o 27.363  1.8566 7.8364  0.6405  7.7937  1.0090  7.9106  1.7539  27.591  1.8286 27.135  3.2318 0.4559097      3.713240  
1 1 1 11  7  20 o 9.6140  2.3906 0.9279  0.3603  0.7414  0.5411  1.2993  1.0778  8.3674  2.7733 10.861  3.8947 -2.493255      4.781198  
1 1 1 11  7  21 o 10.032  1.8289 1.1552  0.2587  1.1395  0.4663  1.1748  0.5812  10.039  2.3595 10.024  2.7951 0.1482868E-01  3.657823  
1 1 1 11  7  22 o 14.007  4.3355 3.1299  1.3379  3.1299  1.3379  ?       ?       14.007  4.3355 ?       ?      ?              ?         
1 1 1 11  8  0  o 81.326  1.6374 66.096  1.8702  64.210  3.4726  68.298  4.0531  80.079  2.1682 82.574  2.4542 -2.494644      3.274835  
1 1 1 11  8  1  o 37.401  1.3998 14.008  0.7400  14.635  1.4877  13.388  1.4723  38.234  1.9455 36.568  2.0130 1.665985       2.799537  
1 1 1 11  8  2  o 121.687 1.7267 148.123 2.9341  151.044 6.5018  145.721 5.3470  122.757 2.6482 120.616 2.2165 2.140701       3.453426  
1 1 1 11  8  3  o 110.732 1.6496 122.882 2.5826  119.012 5.1368  126.796 5.1940  108.976 2.3568 112.488 2.3087 -3.512108      3.299219  
1 1 1 11  8  4  o 80.129  1.9615 64.372  2.2169  65.390  4.6501  63.446  4.2366  80.724  2.8803 79.535  2.6634 1.189110       3.922938  
1 1 1 11  8  5  o 27.976  1.1774 7.9224  0.4586  9.1110  0.8890  6.6560  0.9473  30.171  1.4733 25.782  1.8371 4.389593       2.354887  
1 1 1 11  8  6  o 53.213  1.6717 28.190  1.2366  26.585  2.1977  30.254  2.8275  51.506  2.1334 54.919  2.5742 -3.413116      3.343373  
1 1 1 11  8  7  o 26.165  1.4274 6.7491  0.5186  7.9663  1.2128  5.8398  0.9061  28.188  2.1512 24.142  1.8766 4.046091       2.854703  
1 1 1 11  8  8  o 90.885  1.6098 80.715  1.7495  89.368  5.3933  76.560  2.5896  94.324  2.8590 87.446  1.4807 6.877800       3.219624  
1 1 1 11  8  9  o 108.940 1.3472 117.959 1.9164  123.109 5.0412  114.800 3.0916  110.796 2.2750 107.083 1.4436 3.713287       2.694334  
1 1 1 11  8  10 o 69.374  2.5167 48.003  2.3512  45.915  3.9339  51.105  5.8444  67.599  2.9097 71.150  4.1071 -3.550957      5.033366  
1 1 1 11  8  11 o 60.777  1.7456 36.960  1.4693  36.122  2.6102  38.039  3.3614  60.016  2.1745 61.538  2.7312 -1.522038      3.491147  
1 1 1 11  8  12 o 71.574  1.6844 51.433  1.7041  50.952  3.3348  51.935  3.4847  71.238  2.3406 71.911  2.4229 -0.6736832     3.368843  
1 1 1 11  8  13 o 80.175  1.6110 64.105  1.7906  68.314  4.1250  60.877  3.1639  82.451  2.5015 77.898  2.0308 4.552505       3.222078  
1 1 1 11  8  14 o 35.610  1.2051 12.830  0.5966  11.655  1.2873  13.844  1.1120  34.064  1.8895 37.156  1.4964 -3.092319      2.410239  
1 1 1 11  8  15 o 9.3101  1.7069 0.8885  0.2155  0.9814  0.5609  0.8305  0.3499  9.7145  2.7581 8.9056  2.0117 0.8089399      3.413770  
1 1 1 11  8  16 o 64.497  2.1987 42.595  2.0017  42.777  4.1543  42.425  3.8629  64.577  3.2166 64.417  2.9983 0.1595993      4.397316  
1 1 1 11  8  17 o 16.905  1.3618 2.9203  0.3192  2.1854  0.6194  3.7020  0.6588  14.669  2.1111 19.141  1.7209 -4.472290      2.723644  
1 1 1 11  8  18 o 21.651  1.0580 4.7196  0.3217  5.0342  0.7031  4.4543  0.5929  22.300  1.5763 21.002  1.4116 1.298447       2.116006  
1 1 1 11  8  19 o 28.855  1.6056 8.6050  0.6511  9.3732  1.4216  7.9559  1.2013  29.989  2.3702 27.721  2.1667 2.267643       3.211260  
1 1 1 11  8  20 o 9.0763  1.9082 0.8560  0.2455  0.6239  0.3872  1.2582  0.6709  7.6238  2.3267 10.529  3.0252 -2.904923      3.816442  
1 1 1 11  8  21 f 8.7756  1.9437 0.8427  0.3032  1.2597  0.5042  0.2136  0.7604  10.491  2.4456 7.0599  3.0217 3.431316       3.887377  
1 1 1 11  8  22 o 9.0318  3.1776 1.0757  0.7144  1.0757  0.7144  ?       ?       9.0318  3.1776 ?       ?      ?              ?         
1 1 1 11  9  0  o 128.214 2.1481 164.819 3.8845  166.072 8.1312  163.672 7.4376  128.665 3.1598 127.763 2.9107 0.9027100      4.296129  
1 1 1 11  9  1  o 179.034 2.1177 322.255 5.3038  330.675 9.8671  312.469 11.468  181.617 2.7165 176.451 3.2496 5.165604       4.235480  
1 1 1 11  9  2  f 73.968  2.2402 54.920  2.3433  54.964  4.7092  54.876  4.6641  73.996  3.1821 73.939  3.1540 0.5709076E-01  4.480319  
1 1 1 11  9  3  o 95.121  3.0027 89.734  3.4628  86.715  5.2077  95.724  10.335  92.970  2.8008 97.272  5.3123 -4.301750      6.005377  
1 1 1 11  9  4  o 122.272 2.1478 150.286 3.5319  148.899 8.6098  151.251 5.9886  121.710 3.5370 122.834 2.4377 -1.123810      4.295690  
1 1 1 11  9  5  o 51.553  1.6555 26.880  1.1529  25.213  2.7303  28.098  1.9957  50.136  2.7229 52.969  1.8838 -2.833179      3.311025  
1 1 1 11  9  6  o 102.142 2.2379 104.409 3.1526  101.304 5.5340  108.520 7.3259  100.450 2.7546 103.834 3.5277 -3.383720      4.475796  
1 1 1 11  9  7  o 69.204  1.9899 48.094  1.9385  48.259  4.1090  47.947  3.6699  69.300  2.9646 69.109  2.6552 0.1906891      3.979836  
1 1 1 11  9  8  o 113.575 1.9170 129.193 3.0400  126.012 5.5249  133.083 6.7591  112.065 2.4650 115.085 2.9366 -3.019638      3.834037  
1 1 1 11  9  9  o 142.098 1.5733 202.387 3.1603  210.876 6.4395  194.205 6.2061  145.024 2.2201 139.171 2.2297 5.852203       3.146500  
1 1 1 11  9  10 o 69.417  1.6729 48.380  1.6362  48.995  3.1317  47.706  3.4263  69.892  2.2404 68.942  2.4849 0.9494629      3.345729  
1 1 1 11  9  11 o 101.990 2.3351 105.293 2.7009  106.282 3.9358  103.127 8.6080  102.980 1.9110 101.000 4.2613 1.979721       4.670209  
1 1 1 11  9  12 o 52.335  1.4313 27.461  1.0589  26.567  2.0698  28.397  2.1680  51.464  2.0109 53.205  2.0374 -1.740376      2.862665  
1 1 1 11  9  13 o 72.603  1.4396 52.544  1.4520  56.079  3.3223  49.799  2.5793  74.734  2.2228 70.471  1.8300 4.262482       2.879195  
1 1 1 11  9  14 o 42.642  1.2223 18.282  0.7356  17.147  1.4835  19.398  1.4590  41.321  1.7951 43.963  1.6594 -2.642117      2.444552  
1 1 1 11  9  15 o 27.378  1.4346 7.5414  0.5302  7.6443  1.2907  7.4696  0.8999  27.500  2.3467 27.257  1.6507 0.2420921      2.869128  
1 1 1 11  9  16 o 25.515  1.1821 6.5777  0.4237  6.2573  0.8906  6.8684  0.8081  24.907  1.7879 26.123  1.5468 -1.216257      2.364185  
1 1 1 11  9  17 o 44.086  2.2764 20.550  1.3776  16.248  2.8844  24.484  2.6371  39.344  3.6655 48.828  2.7004 -9.483665      4.552856  
1 1 1 11  9  18 o 22.627  1.2806 5.1905  0.4055  5.5027  0.8999  4.9344  0.7380  23.214  1.9383 22.041  1.6742 1.173317       2.561205  
1 1 1 11  9  19 o 13.705  1.6714 1.9854  0.3170  1.8233  0.6101  2.1607  0.6597  13.011  2.4346 14.399  2.2907 -1.387279      3.342875  
1 1 1 11  9  20 o 15.496  2.0087 2.7076  0.4019  2.9397  0.6821  2.3750  0.9780  16.761  2.0348 14.231  3.4640 2.530217       4.017426  
1 1 1 11  9  21 o 9.4734  2.1411 1.0342  0.2978  0.9672  0.4466  1.1681  0.8935  9.1642  2.4059 9.7825  3.5424 -0.6182384     4.282142  
1 1 1 11  9  22 o 8.6757  3.2512 1.0057  0.7617  1.0057  0.7617  ?       ?       8.6757  3.2512 ?       ?      ?              ?         
1 1 1 11  10 0  o 88.367  1.8321 78.129  2.2837  74.627  4.3376  82.023  4.8230  86.286  2.5135 90.448  2.6662 -4.161499      3.664170  
1 1 1 11  10 1  o 43.287  1.1704 18.758  0.7165  18.895  1.4361  18.620  1.4297  43.446  1.6528 43.128  1.6575 0.3175354      2.340718  
1 1 1 11  10 2  o 73.224  2.2032 53.885  2.2728  54.932  4.3580  52.745  4.7498  73.983  2.9453 72.465  3.2773 1.518112       4.406309  
1 1 1 11  10 3  o 183.811 2.0005 338.572 5.1632  332.964 9.6110  345.082 11.157  182.208 2.6374 185.414 3.0086 -3.205200      4.000909  
1 1 1 11  10 4  o 132.592 2.1186 176.447 3.9725  175.113 7.9602  177.776 7.9301  132.089 3.0132 133.095 2.9791 -1.005966      4.237246  
1 1 1 11  10 5  o 10.095  1.6891 1.0605  0.2613  1.6415  0.4899  0.3964  0.5600  12.801  1.9135 7.3890  2.7840 5.412374       3.378232  
1 1 1 11  10 6  o 50.562  1.4296 25.626  1.0221  26.010  2.0393  25.239  2.0492  50.943  2.0015 50.180  2.0419 0.7625961      2.859251  
1 1 1 11  10 7  o 84.177  2.4633 71.351  2.9283  66.075  5.7768  76.776  5.9388  81.006  3.5656 87.347  3.3995 -6.340874      4.926529  
1 1 1 11  10 8  o 39.322  1.1645 15.490  0.6471  14.689  1.2832  16.304  1.3055  38.295  1.6754 40.349  1.6178 -2.053635      2.328997  
1 1 1 11  10 9  o 28.229  1.6364 7.9739  0.6517  8.4511  1.3756  7.5443  1.2385  29.028  2.3695 27.430  2.2576 1.597729       3.272861  
1 1 1 11  10 10 o 84.601  2.5045 71.146  2.7744  67.848  4.4665  76.554  7.3234  82.183  2.7174 87.020  4.2079 -4.837181      5.009036  
1 1 1 11  10 11 o 24.905  1.2687 6.1275  0.4304  5.6807  0.7278  6.7741  1.0532  23.816  1.5280 25.993  2.0259 -2.176611      2.537498  
1 1 1 11  10 12 o 77.113  1.8097 59.638  1.9654  57.282  3.6946  62.315  4.1992  75.507  2.4465 78.719  2.6672 -3.212273      3.619347  
1 1 1 11  10 13 o 35.197  0.9425 12.405  0.4676  12.490  0.9824  12.328  0.8925  35.310  1.3911 35.084  1.2719 0.2254868      1.884946  
1 1 1 11  10 14 o 80.696  1.3824 65.336  1.5678  63.543  2.9214  67.412  3.3835  79.529  1.8367 81.864  2.0666 -2.334885      2.764819  
1 1 1 11  10 15 o 68.584  2.3096 47.974  2.1091  48.589  5.2760  47.565  3.5137  68.665  3.8418 68.503  2.5646 0.1621704      4.619196  
1 1 1 11  10 16 o 48.810  1.5636 24.177  1.0787  23.959  2.1935  24.388  2.1224  48.579  2.2576 49.042  2.1638 -0.4633980     3.127142  
1 1 1 11  10 17 o 12.848  1.4546 1.7138  0.2393  1.6706  0.6021  1.7422  0.3972  12.559  2.4855 13.136  1.5119 -0.5774755     2.909217  
1 1 1 11  10 18 o 17.686  1.3148 3.1947  0.3286  3.0186  0.6467  3.3766  0.6682  17.186  1.8816 18.186  1.8371 -0.9997311     2.629668  
1 1 1 11  10 19 o 15.070  1.2688 2.3353  0.2689  2.3546  0.5083  2.3135  0.5707  15.162  1.6762 14.978  1.9051 0.1841984      2.537541  
1 1 1 11  10 20 o 5.5462  1.4519 0.2370  0.1566  0.0748  0.3033  0.4102  0.3239  4.7115  1.9566 6.3808  2.1455 -1.669258      2.903723  
1 1 1 11  10 21 o 12.728  2.2978 2.0806  0.4289  2.4363  0.6978  1.5131  1.1132  14.788  2.3595 10.667  3.9436 4.120831       4.595572  
1 1 1 11  10 22 f 7.9104  2.9972 0.7840  0.6520  0.7840  0.6520  ?       ?       7.9104  2.9972 ?       ?      ?              ?         
1 1 1 11  11 0  o 109.085 2.4482 119.513 3.7748  114.342 7.3731  124.938 7.7347  106.669 3.4560 111.501 3.4684 -4.831337      4.896359  
1 1 1 11  11 1  o 85.800  1.9791 72.652  2.0662  70.068  3.1128  77.754  6.1454  83.646  1.8607 87.954  3.4935 -4.307671      3.958128  
1 1 1 11  11 2  o 106.597 1.9491 113.992 2.9381  113.723 5.9119  114.257 5.8411  106.470 2.7763 106.724 2.7365 -0.2543716     3.898261  
1 1 1 11  11 3  o 24.977  1.3139 6.4163  0.4438  7.4914  0.8105  5.1151  0.9809  27.358  1.4813 22.595  2.1706 4.763260       2.627879  
1 1 1 11  11 4  o 124.209 2.0668 154.604 3.5987  151.814 6.6491  157.895 7.8443  123.022 2.7024 125.396 3.1278 -2.374046      4.133534  
1 1 1 11  11 5  o 44.457  1.1833 19.794  0.7434  19.814  1.4541  19.774  1.5208  44.481  1.6345 44.434  1.7113 0.4724884E-01  2.366502  
1 1 1 11  11 6  o 16.683  1.3516 2.7944  0.3174  2.8993  0.6100  2.6806  0.6617  17.012  1.7929 16.354  2.0230 0.6581306      2.703172  
1 1 1 11  11 7  o 27.708  1.4633 7.6928  0.5721  7.6314  1.0983  7.7596  1.1939  27.595  1.9900 27.821  2.1458 -0.2259140     2.926525  
1 1 1 11  11 8  o 53.185  1.6034 28.303  1.1614  28.773  2.7730  27.963  1.9984  53.542  2.5895 52.828  1.8914 0.7136803      3.206740  
1 1 1 11  11 9  o 60.614  1.7303 36.349  1.4427  33.218  2.4805  40.701  3.4482  57.561  2.1546 63.668  2.7080 -6.106777      3.460578  
1 1 1 11  11 10 o 79.679  1.7121 63.706  1.9281  63.301  3.7728  64.129  3.9434  79.425  2.3751 79.932  2.4667 -0.5065689     3.424283  
1 1 1 11  11 11 o 68.457  1.6000 46.799  1.5074  45.333  2.6320  48.764  3.5279  67.240  1.9572 69.675  2.5317 -2.435059      3.200001  
1 1 1 11  11 12 o 89.973  1.9933 81.465  2.5358  79.198  5.0395  83.761  5.1042  88.708  2.8405 91.237  2.7972 -2.528641      3.986567  
1 1 1 11  11 13 o 100.182 2.7483 102.054 3.8899  99.898  7.9182  104.135 7.6460  99.096  3.9952 101.268 3.7751 -2.172035      5.496668  
1 1 1 11  11 14 o 18.618  1.0777 3.4714  0.2829  3.9086  0.5929  3.0725  0.5410  19.738  1.5019 17.498  1.5459 2.239702       2.155313  
1 1 1 11  11 15 o 19.473  1.5437 3.8629  0.4164  3.5321  0.9118  4.1409  0.7663  18.674  2.4414 20.271  1.8900 -1.597029      3.087437  
1 1 1 11  11 16 o 25.880  1.0509 6.7357  0.3839  6.1202  0.7384  7.4021  0.7995  24.649  1.4977 27.111  1.4745 -2.461855      2.101774  
1 1 1 11  11 17 o 36.994  1.5324 14.105  0.7824  12.963  1.7337  15.045  1.4260  35.509  2.4411 38.478  1.8530 -2.968998      3.064755  
1 1 1 11  11 18 o 16.459  1.3027 2.7596  0.2996  2.6612  0.5449  2.8797  0.6658  16.164  1.6855 16.754  1.9868 -0.5908527     2.605410  
1 1 1 11  11 19 o 6.2267  1.5254 0.3521  0.1708  0.5061  0.3167  0.1718  0.3708  6.9368  2.1019 5.5166  2.2113 1.420105       3.050889  
1 1 1 11  11 20 o 23.287  2.0848 6.0574  0.6847  5.4143  1.3259  6.7440  1.4156  21.949  3.0205 24.625  2.8744 -2.675772      4.169563  
1 1 1 11  11 21 o 12.512  2.2921 1.9922  0.4017  2.0172  0.6845  1.9566  0.9723  13.021  2.7172 12.002  3.6920 1.018651       4.584101  
1 1 1 11  11 22 o 12.467  3.4230 2.2544  0.8791  2.2544  0.8791  ?       ?       12.467  3.4230 ?       ?      ?              ?         
1 1 1 11  12 0  o 52.521  1.6732 27.362  1.2286  24.353  2.2035  31.155  2.7767  49.297  2.2349 55.744  2.4906 -6.446838      3.346304  
1 1 1 11  12 1  o 126.997 2.5566 160.770 4.4647  172.307 10.559  152.318 7.7357  130.828 4.0354 123.167 3.1403 7.660278       5.113299  
1 1 1 11  12 2  o 75.379  1.9533 56.820  2.0601  54.987  3.7629  59.039  4.5524  74.057  2.5406 76.701  2.9676 -2.643730      3.906589  
1 1 1 11  12 3  o 36.998  1.1765 13.711  0.6151  13.307  1.2439  14.107  1.2167  36.457  1.7059 37.538  1.6206 -1.081455      2.352964  
1 1 1 11  12 4  o 99.770  2.7158 100.183 3.8285  105.829 7.9030  94.878  7.4258  102.491 3.8555 97.049  3.8258 5.441788       5.431530  
1 1 1 11  12 5  o 71.427  1.6091 50.803  1.5799  48.588  2.7418  53.814  3.7282  69.629  1.9689 73.225  2.5457 -3.596031      3.218244  
1 1 1 11  12 6  o 65.087  1.5770 42.504  1.4501  43.717  2.8600  41.257  2.9415  66.034  2.1656 64.140  2.2931 1.894707       3.154014  
1 1 1 11  12 7  o 82.912  2.3309 69.178  2.6998  69.025  5.9291  69.305  4.9568  82.783  3.5812 83.042  2.9845 -0.2589951     4.661780  
1 1 1 11  12 8  o 39.807  1.5094 15.903  0.8445  15.586  1.7920  16.185  1.5970  39.425  2.2726 40.189  1.9869 -0.7636108     3.018720  
1 1 1 11  12 9  o 98.599  2.2683 97.504  3.0829  95.425  5.4190  100.247 7.1513  97.460  2.7801 99.738  3.5850 -2.278885      4.536675  
1 1 1 11  12 10 o 15.962  1.3204 2.5869  0.2885  2.8098  0.5199  2.3089  0.6484  16.750  1.5518 15.174  2.1366 1.576275       2.640703  
1 1 1 11  12 11 o 45.622  1.2109 21.000  0.7599  21.956  1.3602  19.790  1.7217  46.821  1.4525 44.424  1.9378 2.397057       2.421742  
1 1 1 11  12 12 o 44.395  1.4692 19.845  0.8973  20.308  1.5939  19.250  2.0533  45.009  1.7706 43.781  2.3450 1.228676       2.938353  
1 1 1 11  12 13 o 76.861  1.6607 59.253  1.7936  62.866  3.9009  56.177  3.3204  78.995  2.4691 74.727  2.2217 4.268661       3.321456  
1 1 1 11  12 14 o 24.134  1.2396 5.8489  0.4204  4.8997  0.8030  6.8923  0.8826  22.075  1.8187 26.192  1.6848 -4.116835      2.479146  
1 1 1 11  12 15 o 44.403  1.4687 19.796  0.8792  20.580  2.1635  19.259  1.4812  45.066  2.4004 43.741  1.6931 1.325661       2.937432  
1 1 1 11  12 16 o 17.754  1.3921 3.2004  0.3309  3.1577  0.8122  3.2297  0.5585  17.611  2.3058 17.897  1.5604 -0.2861061     2.784202  
1 1 1 11  12 17 o 18.860  1.8341 3.8482  0.4316  3.0962  1.0514  4.3718  0.7321  16.957  3.2167 20.763  1.7630 -3.806353      3.668153  
1 1 1 11  12 18 o 13.852  1.6393 2.0267  0.3070  1.9259  0.6784  2.1101  0.5607  13.363  2.6320 14.342  1.9549 -0.9784670     3.278610  
1 1 1 11  12 19 o 6.5743  1.6811 0.3817  0.2021  0.2503  0.3781  0.5325  0.4343  5.8579  2.2655 7.2908  2.4844 -1.432886      3.362255  
1 1 1 11  12 20 o 5.4932  1.4606 0.2148  0.1637  0.0063  0.3323  0.4171  0.3225  4.6166  1.9873 6.3697  2.1410 -1.753129      2.921200  
1 1 1 11  12 21 o 4.8164  1.3737 0.1478  0.1435  0.1503  0.2670  0.1449  0.3100  4.7137  1.8816 4.9191  2.0018 -0.2054305     2.747324  
1 1 1 11  12 22 o 9.7800  3.5074 1.5097  0.8741  1.5097  0.8741  ?       ?       9.7800  3.5074 ?       ?      ?              ?         
1 1 1 11  13 0  o 151.551 2.8000 231.725 5.9758  245.655 11.641  217.029 12.280  156.298 3.7238 146.803 4.1824 9.495087       5.599936  
1 1 1 11  13 1  o 161.678 2.6406 262.947 5.9998  261.670 12.805  264.074 11.289  161.249 3.9706 162.107 3.4821 -0.8576202     5.281144  
1 1 1 11  13 2  o 104.603 1.9973 109.851 2.9384  110.786 5.5581  108.801 6.2345  105.098 2.6442 104.108 2.9942 0.9901047      3.994666  
1 1 1 11  13 3  o 74.043  2.0119 55.144  2.0953  56.856  3.9993  53.260  4.4011  75.271  2.6566 72.814  3.0222 2.456360       4.023817  
1 1 1 11  13 4  o 11.085  1.5007 1.2630  0.2291  1.3926  0.4432  1.1243  0.4742  11.789  1.8797 10.381  2.3399 1.407847       3.001388  
1 1 1 11  13 5  o 15.084  1.3433 2.2699  0.2805  3.0546  0.6182  1.6181  0.5136  17.462  1.7700 12.706  2.0210 4.756190       2.686508  
1 1 1 11  13 6  f 24.489  1.3784 6.0143  0.4768  5.6733  0.9532  6.3555  0.9541  23.792  2.0032 25.185  1.8941 -1.392796      2.756873  
1 1 1 11  13 7  o 69.285  1.5576 48.139  1.5260  47.397  3.0642  48.875  3.0398  68.751  2.2285 69.819  2.1769 -1.067444      3.115289  
1 1 1 11  13 8  o 109.017 1.7189 118.078 2.2789  115.596 3.4468  122.923 6.7258  107.441 1.6040 110.594 3.0408 -3.153221      3.437896  
1 1 1 11  13 9  o 80.544  2.3200 65.353  2.6308  66.216  5.0133  64.401  5.5356  81.134  3.0895 79.954  3.4618 1.179825       4.639919  
1 1 1 11  13 10 o 104.120 3.3280 109.788 4.2535  109.395 6.5256  110.524 12.216  104.263 3.1294 103.978 5.8745 0.2849045      6.656042  
1 1 1 11  13 11 o 58.577  1.4846 34.259  1.1920  33.263  2.0650  35.620  2.8194  57.602  1.7925 59.552  2.3672 -1.950325      2.969245  
1 1 1 11  13 12 o 49.834  1.2061 24.949  0.8338  25.368  1.5073  24.429  1.8662  50.318  1.4978 49.349  1.8908 0.9690819      2.412153  
1 1 1 11  13 13 o 38.212  1.0402 14.644  0.5621  14.426  1.1235  14.864  1.1249  37.925  1.4812 38.498  1.4610 -0.5729904     2.080454  
1 1 1 11  13 14 o 42.156  1.3003 17.989  0.7678  19.480  1.4717  16.362  1.6056  44.017  1.6717 40.295  1.9923 3.721882       2.600700  
1 1 1 11  13 15 o 17.129  1.4195 2.9378  0.3261  3.1110  0.8164  2.8226  0.5429  17.515  2.3305 16.744  1.6211 0.7714272      2.838904  
1 1 1 11  13 16 o 41.256  1.7822 17.743  0.9815  15.484  2.3133  19.408  1.7049  38.748  2.9850 43.764  1.9478 -5.015774      3.564301  
1 1 1 11  13 17 o 26.633  1.6294 7.2751  0.6133  7.2323  1.2505  7.3164  1.2036  26.541  2.3558 26.725  2.2518 -0.1838455     3.258846  
1 1 1 11  13 18 o 6.0564  1.6846 0.2031  0.2105  0.0233  0.3689  0.4420  0.4903  4.9879  2.1187 7.1249  2.6196 -2.137032      3.369154  
1 1 1 11  13 19 o 8.9857  1.5898 0.8838  0.2021  0.7985  0.4079  0.9676  0.4007  8.5442  2.3251 9.4272  2.1689 -0.8829708     3.179674  
1 1 1 11  13 20 o 18.031  1.6765 3.5390  0.4206  3.4691  0.7609  3.6253  0.9404  17.985  2.1155 18.076  2.6014 -0.9020805E-01 3.352958  
1 1 1 11  13 21 o 7.6149  2.0713 0.5841  0.2642  0.6968  0.9527  0.5409  0.3656  8.3025  3.4591 6.9272  2.2795 1.375379       4.142606  
1 1 1 11  14 0  o 37.152  1.3081 13.816  0.6869  14.292  1.4087  13.363  1.3407  37.775  1.8646 36.528  1.8352 1.247635       2.616220  
1 1 1 11  14 1  o 65.839  1.4290 43.657  1.2859  41.898  2.9843  44.989  2.2593  64.648  2.3081 67.029  1.6853 -2.380821      2.857926  
1 1 1 11  14 2  o 72.547  1.4970 52.650  1.4960  53.530  3.4654  51.982  2.6325  73.057  2.3717 72.036  1.8272 1.020988       2.993949  
1 1 1 11  14 3  o 94.618  1.5598 89.458  2.0462  87.107  3.6415  92.473  4.6710  93.232  1.9529 96.004  2.4327 -2.771973      3.119601  
1 1 1 11  14 4  o 66.942  1.9749 44.865  1.8474  43.450  3.3602  46.591  4.1034  65.798  2.5534 68.087  3.0133 -2.288605      3.949714  
1 1 1 11  14 5  f 27.161  1.4655 7.3786  0.5618  6.7765  1.0737  8.0396  1.1784  26.001  2.0646 28.321  2.0805 -2.319298      2.931075  
1 1 1 11  14 6  o 97.645  3.1132 96.390  4.2980  93.455  8.5410  99.363  8.6519  96.139  4.4420 99.151  4.3630 -3.011436      6.226321  
1 1 1 11  14 7  o 41.307  1.2387 17.129  0.7213  18.448  1.4289  15.785  1.4567  42.920  1.6647 39.695  1.8348 3.224751       2.477451  
1 1 1 11  14 8  o 80.354  1.7547 64.805  1.9938  64.942  3.9579  64.667  4.0179  80.442  2.4601 80.266  2.5029 0.1755447      3.509487  
1 1 1 11  14 9  o 34.118  1.3867 11.771  0.6604  13.223  1.2740  10.209  1.3713  36.329  1.7534 31.907  2.1489 4.422388       2.773487  
1 1 1 11  14 10 o 19.610  1.2865 3.7209  0.3275  3.3161  0.5132  4.4347  0.9050  18.197  1.4102 21.024  2.1522 -2.826551      2.573077  
1 1 1 11  14 11 o 122.504 2.1781 150.752 3.7519  158.536 8.1105  144.052 6.9817  125.390 3.2341 119.617 2.9184 5.773476       4.356164  
1 1 1 11  14 12 o 35.396  1.2521 12.657  0.6080  13.218  1.0819  11.937  1.3879  36.314  1.4896 34.477  2.0129 1.837673       2.504099  
1 1 1 11  14 13 o 39.933  1.0197 15.990  0.5749  15.897  1.1101  16.089  1.1923  39.817  1.3940 40.049  1.4886 -0.2323952     2.039362  
1 1 1 11  14 14 o 21.253  1.3004 4.5476  0.3900  4.5804  0.8125  4.5173  0.7501  21.321  1.9053 21.185  1.7703 0.1365643      2.600766  
1 1 1 11  14 15 o 50.589  1.7852 26.100  1.2183  25.943  2.9468  26.211  2.0770  50.296  2.9294 50.882  2.0410 -0.5862083     3.570311  
1 1 1 11  14 16 o 7.5405  1.5867 0.5874  0.1808  0.6040  0.3332  0.5678  0.3955  7.5921  2.1162 7.4889  2.3648 0.1031275      3.173375  
1 1 1 11  14 17 o 44.983  8.8005 42.766  6.1464  36.413  13.311  48.217  11.420  36.939  13.641 53.028  11.123 -16.08837      17.60105  
1 1 1 11  14 18 o 7.5080  1.5588 0.5779  0.1796  0.8394  0.3996  0.3643  0.3264  8.8166  2.2568 6.1995  2.1509 2.617066       3.117585  
1 1 1 11  14 19 o 16.353  1.2489 2.7686  0.2884  2.8085  0.5618  2.7265  0.5925  16.494  1.7031 16.213  1.8271 0.2810020      2.497796  
1 1 1 11  14 20 o 8.8791  1.5143 0.8866  0.1912  1.1476  0.3929  0.6392  0.3724  10.199  1.9972 7.5588  2.2768 2.640542       3.028665  
1 1 1 11  14 21 o 8.6636  2.9285 0.9536  0.6034  0.9536  0.6034  ?       ?       8.6636  2.9285 ?       ?      ?              ?         
1 1 1 11  15 0  o 41.229  1.3790 16.966  0.8011  15.554  1.5026  18.579  1.7159  39.400  1.9069 43.057  1.9926 -3.657318      2.758006  
1 1 1 11  15 1  o 26.658  1.4983 7.2148  0.5542  6.0993  1.1645  8.2279  1.0575  24.659  2.3613 28.657  1.8451 -3.998585      2.996681  
1 1 1 11  15 2  o 62.362  1.5762 39.062  1.3864  40.872  2.7118  37.168  2.8366  63.850  2.1236 60.873  2.3299 2.977375       3.152456  
1 1 1 11  15 3  o 68.754  1.5633 47.245  1.4960  45.945  2.6895  48.875  3.3710  67.709  1.9861 69.798  2.4148 -2.088936      3.126643  
1 1 1 11  15 4  o 38.329  1.1716 14.690  0.6330  14.228  1.1998  15.207  1.3402  37.694  1.5914 38.964  1.7198 -1.269791      2.343141  
1 1 1 11  15 5  o 91.554  1.6570 83.236  2.0806  90.007  4.9694  78.360  3.5791  94.688  2.6241 88.419  2.0239 6.269287       3.313924  
1 1 1 11  15 6  o 102.604 2.2414 105.401 3.2116  101.086 5.8131  110.727 7.1761  100.313 2.8975 104.895 3.4206 -4.581268      4.482872  
1 1 1 11  15 7  o 92.788  2.1227 86.656  2.7156  85.496  6.2107  87.557  4.8256  92.176  3.3689 93.400  2.5833 -1.224434      4.245363  
1 1 1 11  15 8  o 7.4999  1.6250 0.5302  0.1877  0.8341  0.4542  0.3162  0.3198  8.9747  2.4587 6.0252  2.1254 2.949442       3.250006  
1 1 1 11  15 9  o 90.455  2.1062 82.467  2.6539  84.228  4.8615  80.350  5.8443  91.573  2.6544 89.338  3.2709 2.234734       4.212440  
1 1 1 11  15 10 o 47.243  1.2077 22.251  0.7812  21.578  1.3500  23.175  1.8541  46.415  1.4542 48.072  1.9285 -1.657196      2.415349  
1 1 1 11  15 11 o 51.413  1.3014 26.595  0.9382  27.848  1.7768  25.193  1.9879  52.712  1.6854 50.115  1.9834 2.597099       2.602771  
1 1 1 11  15 12 o 50.799  1.4159 25.873  0.9880  25.509  1.7274  26.360  2.3082  50.416  1.7132 51.182  2.2549 -0.7668228     2.831882  
1 1 1 11  15 13 o 50.035  1.5448 25.218  1.0925  24.909  2.1367  25.542  2.2355  49.727  2.1484 50.342  2.2203 -0.6152573     3.089535  
1 1 1 11  15 14 o 9.1101  1.3638 0.8678  0.1701  0.9260  0.3482  0.8122  0.3327  9.4166  1.9153 8.8035  1.9419 0.6131706      2.727530  
1 1 1 11  15 15 o 7.4788  1.4635 0.5851  0.1603  0.5067  0.3566  0.6491  0.2913  7.1024  2.2457 7.8552  1.8772 -0.7528205     2.927009  
1 1 1 11  15 16 o 39.300  1.6385 15.830  0.9102  15.467  1.7809  16.208  1.8619  38.851  2.2920 39.749  2.3420 -0.8985138     3.276941  
1 1 1 11  15 17 o 15.627  2.3273 2.7304  0.4313  2.3876  1.3048  2.8997  0.6442  14.425  4.2430 16.830  1.9138 -2.404674      4.654606  
1 1 1 11  15 18 o 20.302  1.2899 4.2854  0.3645  3.6581  0.7574  4.8673  0.7027  18.792  2.0152 21.813  1.6107 -3.021418      2.579751  
1 1 1 11  15 19 o 15.681  1.4101 2.5581  0.3099  2.0899  0.5703  3.1153  0.6787  14.112  2.0207 17.250  1.9673 -3.138794      2.820200  
1 1 1 11  15 20 f 12.203  2.3442 1.9431  0.4375  2.3820  0.7361  1.3003  1.0783  14.279  2.6765 10.127  3.8493 4.151601       4.688411  
1 1 1 11  15 21 o 9.1132  2.9374 1.1025  0.6079  1.1025  0.6079  ?       ?       9.1132  2.9374 ?       ?      ?              ?         
1 1 1 11  16 0  o 40.427  1.1160 16.373  0.6377  16.975  1.2729  15.768  1.2778  41.173  1.5458 39.680  1.6101 1.493412       2.232008  
1 1 1 11  16 1  o 49.488  1.3545 24.532  0.9091  24.592  2.1830  24.489  1.5578  49.524  2.2040 49.452  1.5751 0.7155228E-01  2.708944  
1 1 1 11  16 2  o 92.540  1.5573 85.197  1.9417  82.218  3.2580  89.592  4.8060  90.594  1.7981 94.486  2.5432 -3.892441      3.114697  
1 1 1 11  16 3  o 55.845  1.6119 31.351  1.2645  30.066  2.6685  32.509  2.4034  54.744  2.4372 56.947  2.1102 -2.203880      3.223852  
1 1 1 11  16 4  o 91.840  2.0009 84.084  2.5264  80.164  4.3823  89.420  5.9653  89.383  2.4514 94.297  3.1631 -4.913185      4.001798  
1 1 1 11  16 5  o 97.630  2.1672 95.433  2.1560  94.986  2.9590  96.635  7.9454  97.399  1.5190 97.861  4.0595 -0.4619827     4.334417  
1 1 1 11  16 6  o 75.996  1.4936 58.232  1.5546  55.504  3.5795  60.327  2.7481  74.386  2.4060 77.606  1.7706 -3.219223      2.987270  
1 1 1 11  16 7  o 93.706  2.1824 87.273  2.6444  84.078  4.2089  92.673  7.1140  91.546  2.2988 95.865  3.7104 -4.318642      4.364830  
1 1 1 11  16 8  o 90.641  2.5828 82.798  3.1479  82.727  5.3252  82.901  7.6991  90.721  2.9349 90.561  4.2508 0.1596603      5.165541  
1 1 1 11  16 9  o 93.770  2.2022 86.341  2.7441  78.116  4.4415  99.639  7.1805  88.183  2.5183 99.356  3.6135 -11.17305      4.404480  
1 1 1 11  16 10 o 17.625  1.0314 3.1057  0.2548  3.0345  0.4700  3.1901  0.5566  17.407  1.3500 17.843  1.5597 -0.4361897     2.062785  
1 1 1 11  16 11 o 94.075  3.0926 91.068  3.7207  93.987  5.9966  86.295  9.8030  96.502  3.1070 91.648  5.3482 4.853683       6.185198  
1 1 1 11  16 12 o 31.627  1.4475 10.049  0.6462  9.7672  1.2390  10.356  1.3506  31.169  1.9875 32.084  2.1048 -0.9156189     2.894906  
1 1 1 11  16 13 o 30.379  1.0466 9.3358  0.4345  9.7407  0.7670  8.8067  1.0022  31.164  1.2306 29.593  1.6934 1.570688       2.093272  
1 1 1 11  16 14 f 26.642  1.0768 7.1439  0.4048  6.4707  0.7954  7.8417  0.8244  25.359  1.5682 27.926  1.4761 -2.567356      2.153662  
1 1 1 11  16 15 o 13.631  1.3817 1.8860  0.2645  1.5811  0.5136  2.2098  0.5454  12.483  2.0572 14.778  1.8452 -2.295238      2.763490  
1 1 1 11  16 16 o 24.525  1.2053 6.1588  0.4096  5.4395  0.8821  6.7824  0.7647  23.134  1.9066 25.916  1.4752 -2.782394      2.410670  
1 1 1 11  16 17 o 13.889  1.5722 1.9882  0.2983  1.5879  0.5311  2.5015  0.6808  12.213  2.2592 15.565  2.1871 -3.351732      3.144412  
1 1 1 11  16 18 o 34.128  2.3325 12.867  1.1243  12.134  2.2410  13.604  2.2565  33.063  3.3889 35.193  3.2058 -2.130257      4.664979  
1 1 1 11  16 19 o 13.988  1.6381 2.1340  0.3162  1.9297  0.6205  2.3464  0.6449  13.163  2.4484 14.814  2.1767 -1.651146      3.276126  
1 1 1 11  16 20 o 5.8021  1.4686 0.3198  0.1345  0.3855  0.4236  0.2893  0.1971  6.3724  2.4153 5.2318  1.6714 1.140613       2.937219  
1 1 1 11  16 21 o 9.3837  2.7769 1.1553  0.5572  1.1553  0.5572  ?       ?       9.3837  2.7769 ?       ?      ?              ?         
1 1 1 11  17 0  o 50.751  1.4124 26.038  0.9942  28.071  1.8399  23.647  2.1630  52.938  1.7378 48.563  2.2270 4.375172       2.824753  
1 1 1 11  17 1  o 17.204  1.2166 2.9634  0.2959  3.0576  0.6033  2.8727  0.5808  17.472  1.7265 16.936  1.7147 0.5362167      2.433265  
1 1 1 11  17 2  o 94.092  1.8655 88.043  2.3383  84.763  3.8569  93.093  5.9389  91.954  2.0972 96.230  3.0858 -4.275856      3.730994  
1 1 1 11  17 3  o 59.581  1.6660 35.599  1.4017  35.267  2.7110  35.954  2.9025  59.299  2.2859 59.863  2.4243 -0.5642433     3.332027  
1 1 1 11  17 4  o 41.245  1.4353 16.981  0.8340  18.543  1.7900  15.619  1.5615  43.010  2.0809 39.479  1.9776 3.531384       2.870674  
1 1 1 11  17 5  o 65.546  1.7016 43.114  1.5468  43.259  2.7804  42.932  3.4861  65.693  2.1162 65.400  2.6653 0.2938919      3.403220  
1 1 1 11  17 6  o 130.188 2.4278 170.961 4.3128  168.772 10.145  172.580 7.5022  129.324 3.9222 131.052 2.8623 -1.728088      4.855581  
1 1 1 11  17 7  o 38.869  1.3552 14.932  0.6845  14.274  1.0924  16.036  1.8329  37.756  1.4466 39.981  2.2921 -2.224953      2.710481  
1 1 1 11  17 8  o 58.304  1.7950 34.019  1.3811  33.590  2.2670  34.688  3.5339  57.884  1.9582 58.723  3.0089 -0.8383446     3.590029  
1 1 1 11  17 9  f 80.238  1.9911 64.819  2.2385  65.363  4.1635  64.185  4.8415  80.642  2.5815 79.835  3.0322 0.8069458      3.982283  
1 1 1 11  17 10 o 40.146  1.1928 16.149  0.6688  16.112  1.2249  16.195  1.4732  40.103  1.5272 40.190  1.8328 -0.8763123E-01 2.385701  
1 1 1 11  17 11 o 99.205  3.2396 100.644 4.1929  100.000 6.8175  101.674 10.891  99.316  3.4322 99.094  5.4954 0.2222366      6.479122  
1 1 1 11  17 12 f 26.270  1.2685 6.9410  0.4650  7.0171  0.8531  6.8497  1.0220  26.440  1.6133 26.099  1.9579 0.3405018      2.536929  
1 1 1 11  17 13 o 62.087  2.0685 39.153  1.8082  33.791  3.4378  45.103  3.8147  57.590  2.9847 66.584  2.8646 -8.993931      4.136958  
1 1 1 11  17 14 o 23.162  1.1263 5.4267  0.3659  5.7330  0.6964  5.0876  0.7709  23.868  1.4588 22.457  1.7164 1.411018       2.252557  
1 1 1 11  17 15 o 45.773  2.1521 21.720  1.3829  21.405  2.9530  21.997  2.6010  45.347  3.2560 46.200  2.8149 -0.8531723     4.304124  
1 1 1 11  17 16 o 10.965  1.3986 1.2456  0.2002  1.2753  0.4983  1.2256  0.3347  10.929  2.3474 11.002  1.5212 -0.7257462E-01 2.797185  
1 1 1 11  17 17 o 7.6001  1.5451 0.6094  0.1756  0.7297  0.3685  0.4998  0.3356  8.2469  2.1948 6.9533  2.1754 1.293581       3.090222  
1 1 1 11  17 18 o 20.816  1.5939 4.6247  0.4602  5.4333  0.8994  3.7774  0.9425  22.831  1.9697 18.801  2.5066 4.029785       3.187886  
1 1 1 11  17 19 o 6.9009  1.6188 0.4904  0.1836  0.3455  0.3280  0.6746  0.4170  6.0017  2.1490 7.8002  2.4215 -1.798543      3.237556  
1 1 1 11  17 20 o 9.2481  1.7930 1.0152  0.2378  1.1469  0.5452  0.9133  0.4216  9.6836  2.7095 8.8126  2.3489 0.8710165      3.585927  
1 1 1 11  17 21 o 8.9569  3.3022 1.2287  0.7795  1.2287  0.7795  ?       ?       8.9569  3.3022 ?       ?      ?              ?         
1 1 1 11  18 0  o 101.850 2.1654 104.798 3.0144  100.770 6.9971  107.848 5.2960  100.040 3.4971 103.660 2.5545 -3.619286      4.330760  
1 1 1 11  18 1  o 53.650  1.5252 28.876  1.1547  29.334  2.2380  28.387  2.3856  54.096  2.0685 53.204  2.2419 0.8913765      3.050374  
1 1 1 11  18 2  o 53.421  1.4497 28.552  1.0771  28.106  1.9392  29.109  2.4226  52.965  1.8306 53.877  2.2483 -0.9117584     2.899318  
1 1 1 11  18 3  o 77.150  1.7291 59.705  1.8841  60.004  3.8885  59.424  3.6552  77.330  2.5142 76.970  2.3745 0.3603439      3.458210  
1 1 1 11  18 4  o 38.360  1.5476 14.747  0.8386  15.832  1.7162  13.711  1.6401  39.740  2.1593 36.979  2.2176 2.760212       3.095201  
1 1 1 11  18 5  o 82.044  1.8480 67.657  2.1233  68.529  3.9473  66.642  4.5948  82.644  2.3881 81.444  2.8209 1.200012       3.695998  
1 1 1 11  18 6  o 24.159  1.2626 5.8359  0.4207  5.7540  0.7421  5.9432  0.9716  23.970  1.5480 24.349  1.9952 -0.3790550     2.525235  
1 1 1 11  18 7  o 34.230  1.3535 11.780  0.6405  12.045  1.1499  11.445  1.4459  34.677  1.6580 33.784  2.1400 0.8935394      2.707080  
1 1 1 11  18 8  o 49.425  1.1479 24.478  0.8012  24.549  1.5558  24.403  1.6517  49.502  1.5715 49.349  1.6735 0.1531792      2.295706  
1 1 1 11  18 9  o 49.537  1.2746 24.557  0.8248  24.402  1.3398  24.805  2.1456  49.363  1.3571 49.712  2.1580 -0.3495865     2.549265  
1 1 1 11  18 10 o 9.1440  1.7185 0.8627  0.2175  0.8831  0.3556  0.8306  0.5599  9.2010  1.9889 9.0871  2.8030 0.1139679      3.436943  
1 1 1 11  18 11 o 87.336  2.3821 77.728  2.8334  79.347  4.9350  75.545  6.6534  88.616  2.7845 86.055  3.8658 2.560448       4.764213  
1 1 1 11  18 12 o 29.523  1.2435 8.7537  0.5185  9.2019  1.0799  8.3397  0.9973  30.246  1.7851 28.799  1.7315 1.446846       2.486902  
1 1 1 11  18 13 o 32.738  1.1861 10.722  0.5434  11.592  1.2112  10.015  0.9857  33.920  1.7854 31.557  1.5618 2.363590       2.372115  
1 1 1 11  18 14 o 16.431  1.1436 2.4828  0.2341  1.9260  0.3446  3.6621  0.7299  13.842  1.2446 19.019  1.9188 -5.177161      2.287112  
1 1 1 11  18 15 o 31.504  1.8638 10.134  0.8144  9.2373  1.4291  11.322  1.8931  29.994  2.3823 33.014  2.8671 -3.019718      3.727683  
1 1 1 11  18 16 o 7.2185  1.3882 0.5386  0.1428  0.4273  0.2476  0.6902  0.3372  6.3914  1.8383 8.0456  2.0806 -1.654229      2.776351  
1 1 1 11  18 17 o 18.751  1.4537 3.6491  0.3842  3.7800  0.7449  3.5097  0.7934  19.133  1.9467 18.370  2.1594 0.7633514      2.907375  
1 1 1 11  18 18 o 21.092  1.8952 4.9177  0.5302  5.5203  0.9316  4.1215  1.2307  22.967  2.0281 19.218  3.2021 3.749554       3.790310  
1 1 1 11  18 19 o 5.8989  1.3013 0.3259  0.1412  -0.0443 0.3542  0.5712  0.2348  4.5599  2.0073 7.2379  1.6568 -2.678087      2.602674  
1 1 1 11  18 20 o 15.296  2.2327 3.0625  0.4674  2.7403  0.9428  3.3793  0.9268  14.219  3.3637 16.373  2.9369 -2.154226      4.465380  
1 1 1 11  19 0  o 82.199  1.9287 67.956  2.2108  69.058  4.0553  66.636  4.8605  82.966  2.4440 81.433  2.9844 1.532883       3.857382  
1 1 1 11  19 1  o 56.691  1.7505 32.220  1.4025  30.792  2.7269  33.732  2.8876  55.400  2.4611 57.982  2.4901 -2.582207      3.501071  
1 1 1 11  19 2  o 38.134  1.4776 14.609  0.7942  13.625  1.6171  15.559  1.5608  36.865  2.1933 39.404  1.9805 -2.539246      2.955141  
1 1 1 11  19 3  o 56.616  1.5145 32.134  1.2125  32.250  2.4159  32.017  2.4343  56.719  2.1297 56.512  2.1538 0.2067299      3.028922  
1 1 1 11  19 4  f 69.261  1.4516 48.063  1.4154  48.599  3.0057  47.586  2.6751  69.616  2.1588 68.905  1.9412 0.7107925      2.903160  
1 1 1 11  19 5  o 59.105  1.5015 35.012  1.2544  33.632  2.4498  36.460  2.5708  57.913  2.1150 60.297  2.1318 -2.384037      3.002964  
1 1 1 11  19 6  o 43.364  1.2187 18.961  0.7375  20.355  1.3872  17.379  1.5745  45.084  1.5385 41.643  1.8905 3.441433       2.437416  
1 1 1 11  19 7  o 97.337  1.9352 94.801  2.5434  92.701  4.2998  97.841  6.2264  96.110  2.2369 98.564  3.1586 -2.453903      3.870434  
1 1 1 11  19 8  o 57.243  1.4223 32.909  1.1485  33.842  2.2303  31.919  2.3679  58.089  1.9197 56.398  2.0993 1.691086       2.844667  
1 1 1 11  19 9  o 14.452  1.2525 2.1073  0.2535  2.3125  0.4885  1.8860  0.5268  15.191  1.6079 13.713  1.9210 1.478436       2.505057  
1 1 1 11  19 10 f 48.162  1.2893 23.237  0.8754  22.175  1.6547  24.428  1.8587  47.004  1.7602 49.320  1.8843 -2.316719      2.578537  
1 1 1 11  19 11 o 30.625  1.3238 9.4292  0.5681  9.4667  1.0552  9.3856  1.2305  30.703  1.7184 30.547  2.0142 0.1561108      2.647646  
1 1 1 11  19 12 o 56.236  1.9515 32.126  1.5519  32.719  3.1266  31.541  3.0815  56.753  2.7545 55.719  2.7652 1.033962       3.903066  
1 1 1 11  19 13 o 45.925  1.7695 21.304  1.1278  20.080  1.9964  22.893  2.5922  44.498  2.2432 47.351  2.7372 -2.853386      3.538960  
1 1 1 11  19 14 o 15.120  1.3460 2.3592  0.2793  2.7343  0.5234  1.9302  0.5987  16.462  1.5898 13.778  2.1725 2.683744       2.692041  
1 1 1 11  19 15 o 7.5041  1.6423 0.5653  0.1984  0.7562  0.3903  0.3680  0.4036  8.4502  2.2636 6.5581  2.3802 1.892056       3.284647  
1 1 1 11  19 16 o 33.065  2.0625 11.528  0.9588  12.257  2.0775  10.903  1.7806  33.941  3.0604 32.190  2.7657 1.751038       4.124982  
1 1 1 11  19 17 o 18.758  1.6679 3.7196  0.4337  3.5397  0.9585  3.8684  0.7920  18.228  2.6290 19.288  2.0532 -1.059572      3.335799  
1 1 1 11  19 18 o 13.187  1.3419 1.8315  0.2490  1.9905  0.4912  1.6681  0.5052  13.808  1.7786 12.567  2.0098 1.240578       2.683822  
1 1 1 11  19 19 o 7.7336  1.6643 0.6752  0.1950  0.7872  0.4489  0.5892  0.3448  8.2318  2.5040 7.2354  2.1932 0.9964142      3.328688  
1 1 1 11  19 20 o 6.7110  2.4114 0.5137  0.4133  0.5137  0.4133  ?       ?       6.7110  2.4114 ?       ?      ?              ?         
1 1 1 11  20 0  o 37.991  1.4328 14.536  0.7644  15.966  1.4938  13.037  1.5655  39.920  1.8710 36.061  2.1706 3.858837       2.865685  
1 1 1 11  20 1  o 154.092 2.8063 241.015 5.5653  245.725 8.9777  233.334 14.642  156.401 2.8701 151.783 4.8233 4.618896       5.612623  
1 1 1 11  20 2  o 20.222  1.2706 4.0681  0.3593  4.4327  0.8052  3.7742  0.6489  21.032  1.9143 19.412  1.6714 1.619928       2.541284  
1 1 1 11  20 3  o 39.696  1.3252 15.770  0.7427  16.462  1.5529  15.135  1.4235  40.528  1.9158 38.864  1.8314 1.663723       2.650344  
1 1 1 11  20 4  o 46.997  1.3825 22.190  0.8593  22.386  1.4243  21.893  2.1663  47.281  1.5062 46.713  2.3187 0.5681305      2.764992  
1 1 1 11  20 5  o 118.088 2.4308 140.429 4.0436  140.723 8.5252  140.165 7.6921  118.163 3.6074 118.013 3.2590 0.1498718      4.861531  
1 1 1 11  20 6  o 52.905  1.4696 28.413  1.0256  29.724  1.7170  26.469  2.5472  54.472  1.5760 51.337  2.4809 3.135376       2.939127  
1 1 1 11  20 7  o 31.841  1.1974 10.254  0.5261  10.969  0.9576  9.3833  1.1675  33.092  1.4468 30.589  1.9083 2.503496       2.394775  
1 1 1 11  20 8  o 32.182  1.3595 10.294  0.5446  10.069  0.8391  10.709  1.5512  31.710  1.3231 32.653  2.3753 -0.9426365     2.718992  
1 1 1 11  20 9  o 67.210  1.7977 45.955  1.5948  47.800  2.6672  43.212  3.9667  69.001  1.9327 65.418  3.0318 3.583237       3.595426  
1 1 1 11  20 10 o 46.333  1.3073 21.582  0.8552  22.043  1.6685  21.098  1.7544  46.848  1.7807 45.818  1.9146 1.030926       2.614684  
1 1 1 11  20 11 o 70.373  2.8997 50.295  2.7347  46.955  4.5207  55.408  6.9218  67.825  3.3326 72.920  4.7461 -5.095505      5.799333  
1 1 1 11  20 12 o 43.425  1.6022 19.121  0.9757  19.662  1.8348  18.507  2.0836  44.122  2.0792 42.728  2.4382 1.394043       3.204369  
1 1 1 11  20 13 o 15.160  1.2617 2.3604  0.2578  2.5587  0.4517  2.0969  0.6005  15.943  1.4165 14.378  2.0884 1.565697       2.523461  
1 1 1 11  20 14 o 9.2250  1.4390 0.8917  0.1800  0.9442  0.3082  0.8180  0.4325  9.6623  1.5947 8.7877  2.3957 0.8746271      2.877950  
1 1 1 11  20 15 o 19.770  1.2452 3.9677  0.3456  4.7486  0.7378  3.2794  0.6503  21.605  1.7074 17.935  1.8130 3.670132       2.490368  
1 1 1 11  20 16 o 20.880  1.3169 4.4854  0.3834  4.5669  0.7046  4.3881  0.8410  21.143  1.6663 20.617  2.0396 0.5263882      2.633758  
1 1 1 11  20 17 o 22.032  1.8024 5.1920  0.5607  4.8195  1.0778  5.5960  1.1688  21.215  2.5401 22.850  2.5577 -1.634760      3.604733  
1 1 1 11  20 18 o 27.995  2.7831 9.7759  1.0944  10.669  2.1673  8.8648  2.2109  29.674  3.6519 26.316  4.2007 3.357866       5.566169  
1 1 1 11  20 19 o 14.564  2.1108 2.6193  0.4197  2.8953  0.8831  2.3694  0.7999  15.312  2.9903 13.815  2.9799 1.496943       4.221568  
1 1 1 11  20 20 o 13.839  4.3810 3.5614  1.3567  3.5614  1.3567  ?       ?       13.839  4.3810 ?       ?      ?              ?         
1 1 1 11  21 0  o 41.817  1.4320 17.485  0.8349  17.071  1.5105  17.996  1.8666  41.275  1.8298 42.359  2.2033 -1.084038      2.864056  
1 1 1 11  21 1  o 75.703  1.6673 57.434  1.7790  56.015  3.3725  59.018  3.7650  74.726  2.2566 76.681  2.4550 -1.954964      3.334551  
1 1 1 11  21 2  o 185.430 2.1812 345.841 5.7196  350.203 11.525  341.543 11.355  186.589 3.0882 184.270 3.0811 2.319031       4.362388  
1 1 1 11  21 3  o 38.420  1.3034 14.788  0.7070  14.700  1.3663  14.882  1.4653  38.304  1.7835 38.536  1.9012 -0.2319450     2.606799  
1 1 1 11  21 4  f 69.327  1.8472 49.027  1.6418  51.386  2.6634  45.237  4.2804  71.607  1.8598 67.047  3.1921 4.559792       3.694361  
1 1 1 11  21 5  o 28.458  1.0889 8.0272  0.4334  7.1098  0.7782  9.1805  0.9782  26.644  1.4604 30.271  1.6157 -3.627298      2.177876  
1 1 1 11  21 6  o 83.684  2.1174 70.826  2.4570  73.405  4.4693  67.678  5.4570  85.451  2.6151 81.917  3.3308 3.534264       4.234778  
1 1 1 11  21 7  o 16.165  1.3672 2.6837  0.2979  3.0370  0.5322  2.2346  0.6766  17.411  1.5283 14.918  2.2675 2.492428       2.734468  
1 1 1 11  21 8  o 53.950  1.3914 29.149  1.0402  28.661  1.8538  29.773  2.3700  53.459  1.7339 54.442  2.1767 -0.9824715     2.782813  
1 1 1 11  21 9  o 15.549  1.3437 2.3207  0.2737  1.9693  0.4297  2.9375  0.7542  14.012  1.5332 17.085  2.2070 -3.073300      2.687339  
1 1 1 11  21 10 o 40.694  1.6682 16.784  0.9481  17.714  1.7754  15.718  2.0346  41.944  2.1165 39.445  2.5791 2.498661       3.336343  
1 1 1 11  21 11 o 56.859  3.1552 33.155  2.1654  32.017  3.2578  35.411  6.4573  56.087  2.9042 57.631  5.6023 -1.543606      6.310340  
1 1 1 11  21 12 o 26.104  1.1311 6.8674  0.4171  7.0640  0.8222  6.6650  0.8466  26.489  1.5519 25.719  1.6459 0.7696915      2.262193  
1 1 1 11  21 13 o 22.030  1.2926 4.8342  0.3970  4.0386  0.7029  5.8669  0.9124  19.989  1.7582 24.071  1.8951 -4.082371      2.585108  
1 1 1 11  21 14 o 38.962  1.4833 15.409  0.8134  14.106  1.5132  16.923  1.7590  37.214  2.0331 40.711  2.1603 -3.497719      2.966556  
1 1 1 11  21 15 o 17.693  1.3661 3.0875  0.3292  2.1068  0.5514  4.5407  0.8171  14.340  1.9227 21.047  1.9410 -6.707348      2.732121  
1 1 1 11  21 16 o 14.762  1.4670 2.2631  0.3063  2.2375  0.6118  2.2887  0.6132  14.676  2.0844 14.849  2.0648 -0.1723623     2.933977  
1 1 1 11  21 17 f 15.608  1.3188 2.4162  0.2766  3.2927  0.7288  1.8801  0.4458  17.716  2.0570 13.500  1.6511 4.216170       2.637693  
1 1 1 11  21 18 o 18.831  2.1322 4.1983  0.5511  3.7916  1.1131  4.5971  1.0914  17.597  3.2848 20.065  2.7196 -2.468742      4.264493  
1 1 1 11  21 19 o 6.5642  1.4582 0.4591  0.1704  0.1109  0.4147  0.7021  0.2894  5.2642  2.2415 7.8642  1.8657 -2.600001      2.916368  
1 1 1 11  22 0  o 81.615  2.0650 66.958  2.3832  66.111  4.7818  67.799  4.7511  81.097  2.9482 82.134  2.8923 -1.036751      4.130065  
1 1 1 11  22 1  o 64.581  2.2682 41.883  2.0648  43.706  4.3833  40.258  3.9036  65.893  3.3261 63.269  3.0849 2.623322       4.536471  
1 1 1 11  22 2  o 109.203 2.3379 119.722 3.3936  121.697 8.5473  118.421 5.6283  109.808 3.8919 108.598 2.5913 1.209686       4.675704  
1 1 1 11  22 3  o 58.331  1.5847 34.224  1.2950  35.285  2.4278  33.012  2.7756  59.318  2.0464 57.344  2.4202 1.974434       3.169348  
1 1 1 11  22 4  o 49.459  1.6419 24.976  0.9571  25.801  1.4405  23.342  2.8524  50.758  1.4190 48.160  2.9614 2.597870       3.283817  
1 1 1 11  22 5  f 41.228  1.0534 16.864  0.5780  16.229  0.9519  17.845  1.4715  40.264  1.1821 42.193  1.7438 -1.929657      2.106720  
1 1 1 11  22 6  o 22.362  1.1690 5.0170  0.3680  5.1173  0.7022  4.9066  0.7732  22.600  1.5535 22.124  1.7474 0.4755230      2.338092  
1 1 1 11  22 7  o 40.370  1.3213 16.343  0.6698  16.329  1.0472  16.369  1.8588  40.378  1.2967 40.361  2.3026 0.1626587E-01  2.642649  
1 1 1 11  22 8  o 25.004  1.2863 6.3291  0.4398  6.6444  0.7794  5.9206  1.0095  25.741  1.5140 24.268  2.0799 1.472626       2.572622  
1 1 1 11  22 9  o 57.247  1.5553 32.954  1.2389  32.586  2.2371  33.411  2.7763  56.929  1.9649 57.565  2.4115 -0.6362038     3.110587  
1 1 1 11  22 10 o 62.614  3.0783 40.534  2.4062  40.136  3.7469  41.248  6.7244  62.794  2.9835 62.433  5.3853 0.3608932      6.156502  
1 1 1 11  22 11 o 52.153  2.4597 28.218  1.4507  28.624  2.1204  27.339  4.5935  53.247  1.9911 51.058  4.4983 2.189480       4.919302  
1 1 1 11  22 12 o 17.846  1.2368 3.1467  0.2933  2.8799  0.4763  3.5746  0.7638  16.915  1.4078 18.778  2.0338 -1.863138      2.473500  
1 1 1 11  22 13 o 11.322  1.1795 1.2148  0.1742  0.9496  0.2691  1.7014  0.4939  9.7035  1.3868 12.940  1.9084 -3.236434      2.359072  
1 1 1 11  22 14 o 8.9420  1.2438 0.8377  0.1520  0.9182  0.2813  0.7430  0.3308  9.5233  1.4769 8.3607  2.0017 1.162615       2.487566  
1 1 1 11  22 15 o 22.879  1.5834 5.4277  0.5120  5.3884  1.0019  5.4688  1.0471  22.810  2.1962 22.949  2.2814 -0.1384087     3.166712  
1 1 1 11  22 16 o 21.360  1.9802 4.8360  0.5550  5.3771  1.4597  4.5041  0.8955  21.984  3.3198 20.735  2.1595 1.249344       3.960402  
1 1 1 11  22 17 o 11.693  1.6801 1.5246  0.2676  1.5358  0.5084  1.5121  0.5648  11.806  2.2345 11.580  2.5094 0.2266550      3.360130  
1 1 1 11  22 18 o 10.232  1.5096 1.1837  0.2132  1.0144  0.4580  1.3311  0.3989  9.3116  2.4327 11.152  1.7882 -1.840765      3.019228  
1 1 1 11  22 19 o 7.6469  1.5942 0.6946  0.1795  0.7776  0.4305  0.6352  0.3080  7.9368  2.4596 7.3571  2.0287 0.5796690      3.188318  
1 1 1 11  23 0  o 32.018  1.5573 10.336  0.6967  10.928  1.3072  9.6610  1.4917  33.013  1.9798 31.022  2.4043 1.991579       3.114532  
1 1 1 11  23 1  o 62.845  1.5205 39.498  1.3324  40.899  2.9826  38.367  2.4083  63.831  2.3364 61.859  1.9466 1.971504       3.041024  
1 1 1 11  23 2  o 120.192 1.4436 144.950 2.4525  141.487 4.9490  148.352 4.8616  118.761 2.0836 121.623 1.9986 -2.862160      2.887207  
1 1 1 11  23 3  o 14.715  1.0561 2.1524  0.2159  2.3219  0.4954  2.0214  0.3827  15.222  1.6272 14.208  1.3466 1.014594       2.112175  
1 1 1 11  23 4  o 18.342  0.8981 3.3676  0.2329  3.2323  0.4577  3.5078  0.4741  17.967  1.2737 18.717  1.2665 -0.7501259     1.796232  
1 1 1 11  23 5  o 61.601  1.8120 37.382  1.2837  36.090  1.8607  40.256  4.1394  60.019  1.5501 63.183  3.2757 -3.164967      3.623932  
1 1 1 11  23 6  o 40.682  1.1372 16.597  0.6053  16.622  0.9877  16.555  1.5635  40.743  1.2121 40.620  1.9245 0.1236038      2.274401  
1 1 1 11  23 7  o 43.398  1.5013 19.123  0.8542  19.805  1.4142  18.084  2.1573  44.435  1.5913 42.361  2.5463 2.073792       3.002681  
1 1 1 11  23 8  o 66.893  2.4615 45.335  2.0869  44.875  3.2861  46.134  5.7184  66.708  2.4630 67.079  4.2625 -0.3710098     4.922918  
1 1 1 11  23 9  o 44.783  1.6728 20.109  0.9734  19.612  1.5639  20.929  2.5780  44.157  1.7708 45.409  2.8386 -1.252148      3.345671  
1 1 1 11  23 10 o 11.849  1.5026 1.6117  0.2198  2.1567  0.3746  0.8382  0.5317  14.659  1.2776 9.0381  2.7202 5.621135       3.005274  
1 1 1 11  23 11 o 30.498  1.7103 9.5954  0.6445  9.9231  1.0075  9.0133  1.7892  31.379  1.6053 29.617  3.0206 1.762016       3.420656  
1 1 1 11  23 12 f 40.144  1.9711 16.593  1.0012  16.688  1.5843  16.430  2.7202  40.576  1.9523 39.711  3.4250 0.8651810      3.942293  
1 1 1 11  23 13 o 9.8927  1.3048 0.9997  0.1657  0.9538  0.2681  1.0738  0.4339  9.7249  1.3782 10.061  2.2160 -0.3357458     2.609585  
1 1 1 11  23 14 o 16.066  1.3536 2.6122  0.2946  2.4590  0.4960  2.8362  0.7254  15.551  1.5948 16.580  2.1876 -1.029642      2.707181  
1 1 1 11  23 15 o 17.476  1.2398 3.1737  0.2760  3.2904  0.4444  2.9823  0.7285  18.020  1.2330 16.931  2.1513 1.089186       2.479587  
1 1 1 11  23 16 o 12.069  1.5461 1.5589  0.2577  1.4644  0.5221  1.6511  0.5088  11.574  2.3372 12.564  2.0247 -0.9900713     3.092237  
1 1 1 11  23 17 o 7.9846  1.6452 0.7113  0.1955  0.8054  0.4309  0.6332  0.3579  8.4229  2.4257 7.5462  2.2232 0.8767419      3.290428  
1 1 1 11  23 18 o 6.7894  1.7460 0.4884  0.2159  0.4550  0.4005  0.5275  0.4685  6.5715  2.3725 7.0072  2.5623 -0.4356194     3.492036  
1 1 1 11  23 19 o 6.5242  2.6734 0.4298  0.5568  0.4298  0.5568  ?       ?       6.5242  2.6734 ?       ?      ?              ?         
1 1 1 11  24 0  o 96.891  1.5304 93.515  1.5568  95.831  5.5566  92.614  2.1627  97.592  2.8468 96.190  1.1242 1.402534       3.060777  
1 1 1 11  24 1  o 64.786  1.8207 41.983  1.6225  43.706  3.8018  40.701  2.8303  65.897  2.8846 63.675  2.2225 2.222271       3.641491  
1 1 1 11  24 2  o 56.253  1.5510 31.676  1.2297  29.865  2.3159  33.726  2.6220  54.551  2.1227 57.956  2.2621 -3.404388      3.102034  
1 1 1 11  24 3  o 88.949  1.3887 81.157  1.3723  74.830  4.4104  84.015  1.9922  86.281  2.5558 91.617  1.0873 -5.335556      2.777466  
1 1 1 11  24 4  o 106.188 2.5030 114.306 3.6452  116.967 6.4358  110.830 8.4064  107.770 2.9859 104.607 4.0181 3.163261       5.006068  
1 1 1 11  24 5  o 40.183  1.1536 16.243  0.6462  16.769  1.1909  15.618  1.4127  40.908  1.4556 39.457  1.7902 1.450855       2.307261  
1 1 1 11  24 6  o 63.365  1.9491 40.867  1.6362  42.248  2.7437  38.826  4.0533  64.822  2.1163 61.909  3.2736 2.913483       3.898139  
1 1 1 11  24 7  o 52.295  1.6607 27.664  1.1971  28.416  2.1395  26.708  2.7179  53.157  2.0124 51.432  2.6423 1.725876       3.321337  
1 1 1 11  24 8  o 59.769  3.2379 36.693  1.9888  36.286  2.7452  37.764  7.2178  59.964  2.2890 59.574  6.0578 0.3899956      6.475888  
1 1 1 11  24 9  o 22.391  1.7554 5.1215  0.4780  5.2179  0.7334  4.9411  1.3729  22.780  1.6097 22.001  3.1200 0.7785835      3.510764  
1 1 1 11  24 10 o 8.6162  1.6372 0.6804  0.1618  0.5456  0.2209  1.0495  0.6051  7.2221  1.5728 10.010  2.8720 -2.788097      3.274496  
1 1 1 11  24 11 o 25.766  1.4897 6.8535  0.4986  7.2536  0.8246  6.2415  1.2613  26.824  1.5371 24.709  2.5523 2.115362       2.979411  
1 1 1 11  24 12 o 24.393  1.2025 6.0325  0.4142  6.0896  0.8062  5.9722  0.8520  24.522  1.6437 24.263  1.7557 0.2590256      2.405091  
1 1 1 11  24 13 o 26.445  1.6932 7.2236  0.5944  7.1988  0.9893  7.2610  1.4893  26.559  1.8624 26.330  2.8282 0.2293549      3.386324  
1 1 1 11  24 14 o 31.329  2.1192 10.491  0.8878  10.621  1.5051  10.303  2.1645  31.941  2.3561 30.718  3.5231 1.222424       4.238392  
1 1 1 11  24 15 o 6.3917  1.3945 0.3966  0.1206  0.3422  0.1755  0.5161  0.3857  5.6850  1.5158 7.0985  2.3412 -1.413465      2.789073  
1 1 1 11  24 16 o 17.780  1.7402 3.4336  0.4371  3.2870  0.8795  3.5784  0.8687  17.361  2.5332 18.199  2.3868 -0.8383293     3.480452  
1 1 1 11  24 17 o 5.0827  1.4391 0.1514  0.1583  0.0232  0.2915  0.3036  0.3464  4.3612  1.8690 5.8042  2.1888 -1.443042      2.878177  
1 1 1 11  24 18 o 5.1421  1.3143 0.2632  0.1229  0.2305  0.2378  0.2982  0.2541  4.9243  1.8223 5.3599  1.8943 -0.4355683     2.628539  
1 1 1 11  25 0  o 147.997 2.4321 220.675 5.0816  239.322 10.609  203.532 9.7534  153.985 3.4448 142.009 3.4341 11.97601       4.864109  
1 1 1 11  25 1  f 27.304  1.2729 7.4185  0.4703  7.1556  0.7946  7.7999  1.1524  26.727  1.4866 27.882  2.0667 -1.154865      2.545775  
1 1 1 11  25 2  o 84.954  1.6119 72.218  1.9302  64.929  3.6430  80.432  4.1056  80.413  2.2652 89.495  2.2937 -9.082367      3.223716  
1 1 1 11  25 3  o 77.601  1.8033 60.612  1.9742  59.630  4.0890  61.529  3.8171  76.974  2.6561 78.229  2.4397 -1.255363      3.606551  
1 1 1 11  25 4  o 67.764  1.5419 46.179  1.4737  45.660  3.0649  46.659  2.8386  67.382  2.2743 68.146  2.0828 -0.7639084     3.083856  
1 1 1 11  25 5  o 70.545  2.3032 50.450  2.2803  50.283  4.9027  50.595  4.2630  70.368  3.4836 70.722  3.0139 -0.3535995     4.606418  
1 1 1 11  25 6  o 38.003  1.3049 14.546  0.6398  14.655  1.0301  14.367  1.6886  38.234  1.3472 37.773  2.2352 0.4610252      2.609811  
1 1 1 11  25 7  o 19.222  1.5270 3.6203  0.3672  3.3659  0.5606  4.1032  1.0641  18.309  1.5308 20.135  2.6425 -1.825609      3.053936  
1 1 1 11  25 8  o 37.044  2.5910 14.281  1.1210  14.625  1.6772  13.588  3.3802  38.049  2.2040 36.038  4.6898 2.011398       5.181921  
1 1 1 11  25 9  o 21.866  1.8879 4.9661  0.4918  5.1762  0.7497  4.5652  1.4297  22.673  1.6533 21.060  3.3945 1.612875       3.775700  
1 1 1 11  25 10 o 59.514  2.7602 37.201  2.1283  37.202  3.4511  37.199  5.5525  60.177  2.8674 58.852  4.7174 1.324547       5.520477  
1 1 1 11  25 11 o 26.259  1.2259 6.9908  0.4449  7.0777  0.7957  6.8805  1.0090  26.484  1.5022 26.034  1.9378 0.4494724      2.451818  
1 1 1 11  25 12 o 36.746  1.8053 14.019  0.8869  14.461  1.5081  13.388  2.1530  37.668  2.0018 35.824  3.0049 1.843643       3.610669  
1 1 1 11  25 13 o 14.301  1.3580 2.0697  0.2430  2.0028  0.3758  2.1920  0.6875  14.068  1.3358 14.535  2.3649 -0.4671173     2.716044  
1 1 1 11  25 14 o 26.674  1.8220 7.6109  0.6488  8.0113  1.1134  7.0516  1.5549  27.817  2.0012 25.531  3.0453 2.286354       3.643968  
1 1 1 11  25 15 o 21.273  1.5915 4.8093  0.4576  4.9690  0.7939  4.5920  1.0806  21.892  1.8131 20.653  2.6160 1.239395       3.182918  
1 1 1 11  25 16 o 7.9261  1.6764 0.6829  0.2055  0.9725  0.4579  0.4471  0.3728  9.2405  2.4411 6.6118  2.2983 2.628671       3.352724  
1 1 1 11  25 17 o 10.805  1.8439 1.3752  0.2738  1.7210  0.6423  1.1182  0.4773  11.895  2.7524 9.7141  2.4544 2.181326       3.687774  
1 1 1 11  25 18 o 8.9822  1.9485 1.0440  0.2675  1.3075  0.6109  0.8386  0.4760  9.8501  2.9050 8.1143  2.5975 1.735788       3.896964  
1 1 1 11  26 0  o 24.128  1.7189 4.9778  0.4590  8.4203  1.7567  3.7601  0.6214  28.889  3.0404 19.367  1.6043 9.522245       3.437723  
1 1 1 11  26 1  o 9.4471  0.7071 0.8506  0.0893  0.6775  0.1429  1.1391  0.2381  8.2280  0.8682 10.666  1.1162 -2.438287      1.414119  
1 1 1 11  26 2  o 69.402  2.0989 46.637  1.6126  43.684  2.2684  53.897  5.5775  65.985  1.7189 72.819  3.8297 -6.834084      4.197747  
1 1 1 11  26 3  o 78.646  2.3453 61.537  2.4662  56.845  4.0473  68.854  6.3128  75.059  2.6960 82.233  3.8384 -7.173737      4.690598  
1 1 1 11  26 4  o 16.686  1.8128 2.2280  0.2956  1.6619  0.3778  4.2645  1.3592  12.873  1.4675 20.499  3.3152 -7.625939      3.625507  
1 1 1 11  26 5  o 50.499  1.7962 25.521  1.2177  24.589  2.0322  26.915  3.0383  49.438  2.0553 51.560  2.9464 -2.122223      3.592395  
1 1 1 11  26 6  o 43.776  2.4390 19.936  1.2169  20.579  1.7962  18.585  3.7735  45.202  1.9868 42.350  4.4551 2.851654       4.878016  
1 1 1 11  26 7  o 12.323  1.8663 1.3543  0.2060  1.1722  0.2608  2.0393  0.9810  10.810  1.2062 13.836  3.5324 -3.026072      3.732646  
1 1 1 11  26 8  o 20.439  1.5273 4.0332  0.3755  3.6495  0.5521  4.8488  1.1738  19.054  1.4489 21.825  2.6891 -2.770782      3.054580  
1 1 1 11  26 9  o 10.276  1.6149 0.9267  0.1695  0.7318  0.2231  1.5434  0.7058  8.5310  1.3076 12.020  2.9532 -3.489385      3.229747  
1 1 1 11  26 10 o 27.607  1.7834 7.8528  0.6019  7.9850  0.9279  7.6085  1.7136  28.119  1.6499 27.095  3.1622 1.023893       3.566774  
1 1 1 11  26 11 f 17.456  1.0722 3.0157  0.2529  2.7285  0.4196  3.4515  0.6365  16.458  1.2747 18.455  1.7244 -1.996956      2.144414  
1 1 1 11  26 12 o 16.520  1.4055 2.7892  0.3046  2.7576  0.4976  2.8390  0.7852  16.486  1.5090 16.554  2.3716 -0.6759262E-01 2.810992  
1 1 1 11  26 13 o 21.767  1.5189 4.9739  0.4164  5.1643  0.6642  4.6541  1.1157  22.534  1.4738 21.001  2.6564 1.533560       3.037860  
1 1 1 11  26 14 o 23.165  1.8465 5.8357  0.5571  6.2176  0.9331  5.2700  1.3824  24.479  1.9060 21.851  3.1632 2.627203       3.693050  
1 1 1 11  26 15 o 16.045  1.9510 2.8805  0.4233  2.9241  0.9538  2.8458  0.7609  15.846  3.1208 16.244  2.3421 -0.3974924     3.901911  
1 1 1 11  26 16 o 10.721  1.3651 1.2510  0.1948  1.2286  0.3370  1.2816  0.4616  10.818  1.5575 10.624  2.2423 0.1945562      2.730191  
1 1 1 11  26 17 o 5.9036  1.5850 0.3396  0.1809  0.3933  0.3983  0.2949  0.3315  6.2134  2.3460 5.5939  2.1318 0.6195388      3.169904  
1 1 1 11  27 0  o 100.798 5.4785 109.527 7.7949  112.450 15.251  106.471 15.944  102.453 7.4431 99.143  8.0408 3.310562       10.95693  
1 1 1 11  27 1  o 43.217  2.6931 19.541  1.4912  16.948  3.7925  21.222  2.4575  40.585  4.6722 45.849  2.6800 -5.263790      5.386294  
1 1 1 11  27 2  o 54.707  2.9362 30.633  2.2712  30.321  4.4740  30.955  4.6129  54.438  4.1093 54.977  4.1952 -0.5398941     5.872469  
1 1 1 11  27 3  o 10.514  1.1006 1.1074  0.2314  1.1074  0.2314  ?       ?       10.514  1.1006 ?       ?      ?              ?         
1 1 1 11  27 4  o 22.818  1.3108 5.1522  0.4164  4.3911  0.7327  6.1541  0.9645  20.904  1.7525 24.732  1.9498 -3.828655      2.621626  
1 1 1 11  27 5  o 21.557  1.9591 4.6139  0.4850  4.4367  0.7025  5.0090  1.5668  21.006  1.6721 22.108  3.5435 -1.102655      3.918224  
1 1 1 11  27 6  o 38.345  2.4433 14.694  1.1756  13.711  1.8045  16.529  3.3727  36.792  2.4523 39.898  4.2266 -3.106163      4.886502  
1 1 1 11  27 7  o 38.646  2.4208 15.183  1.1183  14.786  1.6725  15.983  3.3748  38.223  2.1879 39.070  4.3190 -0.8469086     4.841517  
1 1 1 11  27 8  o 51.478  3.4226 27.735  1.8276  26.785  2.5270  30.220  6.6029  51.257  2.4650 51.699  6.3859 -0.4414864     6.845157  
1 1 1 11  27 9  o 36.301  2.1628 13.533  0.8678  13.413  1.2429  13.811  2.8753  36.436  1.7056 36.165  3.9752 0.2709618      4.325684  
1 1 1 11  27 10 o 36.656  2.0997 14.195  0.9669  14.800  1.5427  13.178  2.5906  38.108  2.0242 35.205  3.6793 2.902515       4.199333  
1 1 1 11  27 11 o 42.453  2.2760 19.184  1.2815  19.467  2.1495  18.766  3.1734  43.340  2.4798 41.566  3.8173 1.774281       4.552054  
1 1 1 11  27 12 o 19.909  1.5518 4.0441  0.4278  3.6378  0.7455  4.5910  1.0036  18.813  1.9815 21.005  2.3888 -2.192862      3.103682  
1 1 1 11  27 13 o 5.8154  1.3115 0.3252  0.1120  0.2494  0.1749  0.4603  0.3118  4.9665  1.5729 6.6642  2.0992 -1.697738      2.623077  
1 1 1 11  27 14 o 7.8897  1.2718 0.6652  0.1446  0.9005  0.2890  0.4298  0.2892  9.3630  1.5436 6.4163  2.0217 2.946690       2.543549  
1 1 1 11  27 15 o 7.6109  1.4209 0.6106  0.1412  0.5308  0.2156  0.7622  0.4095  7.0065  1.5764 8.2152  2.3645 -1.208705      2.841839  
1 1 1 11  27 16 o 10.309  1.4811 1.2068  0.1883  1.2463  0.2935  1.1361  0.5255  10.928  1.3429 9.6894  2.6402 1.238515       2.962100  
1 1 1 11  27 17 o 9.4703  1.8080 1.1348  0.2502  0.9234  0.4829  1.3621  0.5192  8.5081  2.5989 10.433  2.5142 -1.924500      3.615984  
1 1 1 11  28 0  o 8.1839  1.8677 0.5781  0.2225  0.3302  0.3340  1.0728  0.6664  6.1456  2.1716 10.222  3.0392 -4.076551      3.735366  
1 1 1 11  28 1  o 6.8997  1.3980 0.4846  0.1498  0.6444  0.2537  0.2543  0.3657  7.8612  1.6648 5.9382  2.2463 1.922970       2.795916  
1 1 1 11  28 2  o 34.974  2.5147 12.425  1.2373  10.886  2.2999  14.218  2.6782  32.649  3.5221 37.298  3.5902 -4.649105      5.029426  
1 1 1 11  28 3  o 8.5283  1.7658 0.7087  0.2083  0.5747  0.3232  0.9517  0.5862  7.4452  2.0871 9.6113  2.8490 -2.166017      3.531661  
1 1 1 11  28 4  o 21.529  2.3807 4.6205  0.6965  5.5605  1.7475  3.9975  1.1581  23.241  3.7595 19.818  2.9219 3.422592       4.761460  
1 1 1 11  28 5  o 14.193  1.2612 2.0216  0.3580  2.0216  0.3580  ?       ?       14.193  1.2612 ?       ?      ?              ?         
1 1 1 11  28 6  o 38.315  2.9061 15.012  2.2270  15.012  2.2270  ?       ?       38.315  2.9061 ?       ?      ?              ?         
1 1 1 11  28 7  o 26.917  1.5051 7.1686  0.5198  6.6417  0.8128  8.1036  1.4423  25.667  1.5834 28.168  2.5602 -2.500937      3.010255  
1 1 1 11  28 8  o 46.579  3.8201 23.716  2.2264  23.208  3.4858  24.615  6.1623  47.048  3.7045 46.110  6.6821 0.9371872      7.640260  
1 1 1 11  28 9  o 10.236  1.4546 0.9177  0.1540  0.7016  0.2046  1.5744  0.6220  8.3469  1.2256 12.126  2.6384 -3.779148      2.909182  
1 1 1 11  28 10 o 14.805  1.5758 2.4151  0.2688  2.7199  0.4229  1.8834  0.7378  16.418  1.2879 13.191  2.8765 3.227292       3.151638  
1 1 1 11  28 11 o 34.144  2.0617 12.461  0.9579  13.335  1.7050  11.340  2.1859  35.836  2.3789 32.451  3.3679 3.385113       4.123353  
1 1 1 11  28 12 o 19.127  1.2883 3.8094  0.3395  4.1957  0.6259  3.3516  0.7418  20.275  1.5436 17.978  2.0630 2.296394       2.576542  
1 1 1 11  28 13 f 19.174  1.4307 3.8597  0.3735  3.9582  0.6530  3.7281  0.8725  19.596  1.6662 18.753  2.3262 0.8422222      2.861355  
1 1 1 11  28 14 o 18.955  1.6605 3.9100  0.4391  4.1361  0.8245  3.6523  0.9394  19.695  2.0931 18.216  2.5784 1.478455       3.321081  
1 1 1 11  28 15 o 11.770  1.4204 1.5310  0.2255  1.6139  0.4132  1.4313  0.4964  12.342  1.6738 11.198  2.2953 1.144197       2.840723  
1 1 1 11  28 16 o 8.7358  1.4759 0.8743  0.1651  0.8726  0.2505  0.8776  0.4840  9.0812  1.3790 8.3903  2.6098 0.6909046      2.951703  
1 1 1 11  29 0  o 23.240  2.4186 5.5283  0.7946  5.4405  1.5574  5.6199  1.6223  23.058  3.3771 23.422  3.4632 -0.3633995     4.837230  
1 1 1 11  29 1  f 20.322  2.5100 4.0070  0.6631  2.9556  1.0344  5.8848  1.8474  16.752  3.2019 23.892  3.8662 -7.139690      5.019927  
1 1 1 11  29 2  o 31.742  2.1497 10.245  0.9591  10.719  2.0751  9.8386  1.7833  32.388  3.2035 31.096  2.8674 1.292105       4.299400  
1 1 1 11  29 3  o 14.601  1.7769 2.0597  0.3384  2.9032  0.9317  1.5785  0.5315  16.896  2.7571 12.307  2.2424 4.588973       3.553879  
1 1 1 11  29 4  o 7.1231  1.5593 0.4860  0.1863  0.7393  0.3516  0.2005  0.3963  8.3885  2.0988 5.8576  2.3067 2.530962       3.118680  
1 1 1 11  29 5  o 33.470  2.4812 11.557  1.1641  10.933  2.1322  12.306  2.5641  32.556  3.2746 34.384  3.7286 -1.828579      4.962409  
1 1 1 11  29 6  f 9.7828  1.5509 0.9849  0.2092  0.6425  0.3678  1.4365  0.4852  7.8493  2.2349 11.716  2.1509 -3.866951      3.101790  
1 1 1 11  29 7  f 24.458  1.4057 5.9879  0.4678  5.5841  0.7912  6.5719  1.1443  23.511  1.6826 25.405  2.2522 -1.893557      2.811320  
1 1 1 11  29 8  o 15.581  2.0361 1.9625  0.2857  1.4209  0.3585  4.0897  1.4079  11.856  1.5118 19.306  3.7812 -7.449551      4.072212  
1 1 1 11  29 9  o 22.802  1.7530 5.1925  0.4460  4.9200  0.6337  5.8400  1.5059  22.062  1.4362 23.542  3.1983 -1.479990      3.505954  
1 1 1 11  29 10 o 29.522  1.8105 9.1668  0.6978  9.4388  1.1523  8.7492  1.7692  30.360  1.8978 28.683  3.0840 1.676954       3.621101  
1 1 1 11  29 11 o 9.5016  1.2608 0.9659  0.1614  1.1448  0.2996  0.7571  0.3497  10.613  1.4114 8.3898  2.0896 2.223555       2.521594  
1 1 1 11  29 12 f 5.7414  1.3763 0.3118  0.1244  0.3214  0.1911  0.2939  0.3561  5.5400  1.6222 5.9428  2.2237 -0.4027934     2.752514  
1 1 1 11  29 13 o 6.6460  1.1977 0.4634  0.1110  0.3560  0.1920  0.6106  0.2634  5.7785  1.6050 7.5136  1.7781 -1.735107      2.395336  
1 1 1 11  29 14 o 22.384  2.4085 6.1342  0.7061  6.2396  1.2295  5.9920  1.6589  23.490  2.6170 21.278  4.0442 2.212603       4.817017  
1 1 1 11  29 15 o 8.8336  1.3475 0.8954  0.1649  1.1114  0.2995  0.6308  0.3669  10.273  1.4578 7.3945  2.2667 2.878242       2.694999  
1 1 1 11  29 16 o 15.324  1.9965 3.0035  0.3980  2.9530  0.6714  3.0771  0.9771  15.987  2.0998 14.660  3.3963 1.326462       3.993048  
1 1 1 11  30 0  o 32.552  2.7883 11.007  1.2669  10.760  2.7655  11.216  2.3378  32.103  4.3072 33.002  3.5420 -0.8988075     5.576516  
1 1 1 11  30 1  o 49.539  3.7550 26.092  2.5018  27.163  6.1480  25.357  4.2183  49.827  6.1693 49.251  4.2824 0.5756187      7.509969  
1 1 1 11  30 2  o 38.604  2.8473 15.532  1.5530  14.968  3.0073  16.134  3.2115  37.903  3.9671 39.305  4.0853 -1.402084      5.694551  
1 1 1 11  30 3  o 40.562  3.0737 17.327  1.6460  17.554  4.1657  17.179  2.7213  40.340  5.1632 40.784  3.3363 -0.4431305     6.147310  
1 1 1 11  30 4  o 59.431  3.5819 38.007  2.9122  40.294  6.9153  36.344  5.0308  60.318  5.7323 58.544  4.2966 1.774403       7.163833  
1 1 1 11  30 5  o 36.090  3.4125 13.842  1.6928  12.355  2.9008  15.925  4.0650  34.102  4.2532 38.079  5.3377 -3.977020      6.824979  
1 1 1 11  30 6  o 19.335  2.0172 3.8596  0.5509  3.7621  1.1228  3.9536  1.0814  19.076  2.9429 19.594  2.7595 -0.5181026     4.034306  
1 1 1 11  30 7  o 23.950  1.8038 5.9097  0.6076  5.0285  1.1719  6.8585  1.2617  22.066  2.6555 25.834  2.4419 -3.767683      3.607525  
1 1 1 11  30 8  o 10.103  1.5189 0.9156  0.1464  0.7665  0.1891  1.4268  0.6486  8.7275  1.0834 11.478  2.8380 -2.750128      3.037750  
1 1 1 11  30 9  o 28.141  1.8657 8.0366  0.6562  7.4089  1.0025  9.2258  1.8993  26.911  1.8626 29.371  3.2332 -2.459961      3.731396  
1 1 1 11  30 10 o 10.531  1.1707 1.0943  0.1468  0.9696  0.2188  1.3485  0.4463  9.7984  1.1167 11.263  2.0579 -1.464360      2.341389  
1 1 1 11  30 11 o 13.318  1.3572 1.9014  0.2366  2.1536  0.4250  1.5847  0.5336  14.525  1.4631 12.112  2.2863 2.412953       2.714376  
1 1 1 11  30 12 o 6.1558  1.3212 0.3885  0.1304  0.5125  0.2136  0.1940  0.3349  6.9268  1.5766 5.3848  2.1206 1.542015       2.642450  
1 1 1 11  30 13 o 10.864  1.2313 1.2316  0.1654  1.1579  0.2587  1.3621  0.4583  10.629  1.2169 11.100  2.1408 -0.4707794     2.462512  
1 1 1 11  30 14 o 26.817  2.9563 9.9803  1.0227  10.210  1.7776  9.6692  2.4083  28.954  3.0696 24.680  5.0533 4.274586       5.912580  
1 1 1 11  30 15 o 4.7122  1.2444 0.1779  0.0935  0.0863  0.1339  0.3897  0.3099  3.4552  1.3458 5.9693  2.0935 -2.514073      2.488777  
1 1 1 11  31 0  o 35.835  2.8162 13.525  1.3928  13.174  3.1475  13.804  2.4982  35.192  4.4719 36.478  3.4242 -1.286385      5.632351  
1 1 1 11  31 1  o 36.404  3.0403 14.109  1.5373  13.437  3.3733  14.672  2.8245  35.365  4.7693 37.442  3.7718 -2.077618      6.080515  
1 1 1 11  31 2  o 49.183  3.8922 26.580  2.5895  27.084  6.2156  26.220  4.4389  48.810  6.3670 49.556  4.4786 -0.7454224     7.784441  
1 1 1 11  31 3  o 19.040  2.3596 3.7549  0.5980  4.2799  1.4634  3.3922  1.0113  19.905  3.8120 18.176  2.7819 1.728453       4.719156  
1 1 1 11  31 4  o 33.864  2.5134 11.962  1.1968  11.333  2.2248  12.695  2.5903  32.979  3.3731 34.750  3.7270 -1.771587      5.026720  
1 1 1 11  31 5  o 33.012  2.9405 11.542  1.3328  13.541  3.2252  10.133  2.2715  35.136  4.5896 30.887  3.6771 4.248693       5.880976  
1 1 1 11  31 6  o 21.722  2.4814 4.9651  0.7131  5.5523  1.7548  4.5632  1.2013  22.466  4.0537 20.978  2.8632 1.488245       4.962893  
1 1 1 11  31 7  o 22.774  2.6412 5.6214  0.7931  5.9869  1.9304  5.3665  1.3461  22.957  4.3620 22.591  2.9793 0.3663921      5.282375  
1 1 1 11  31 8  o 19.202  2.5117 4.0345  0.6580  3.8568  1.1919  4.2536  1.4690  19.024  3.1326 19.379  3.9271 -0.3553391     5.023471  
1 1 1 11  31 9  o 23.812  1.9881 4.4662  0.4451  3.0111  0.5574  10.238  2.2106  17.175  1.6226 30.448  3.6301 -13.27381      3.976279  
1 1 1 11  31 10 o 12.694  1.3086 1.6207  0.2251  1.4123  0.3729  1.9379  0.5677  11.744  1.5877 13.643  2.0805 -1.899103      2.617134  
1 1 1 11  31 11 o 9.3859  1.3492 0.9210  0.1486  0.8972  0.2195  0.9708  0.4598  9.4004  1.1677 9.3713  2.4326 0.2906609E-01  2.698373  
1 1 1 11  31 12 o 8.3083  1.2535 0.7556  0.1331  0.8177  0.2123  0.6511  0.3572  8.9447  1.1866 7.6720  2.2084 1.272661       2.506962  
1 1 1 11  31 13 o 20.364  2.0807 4.9328  0.5473  5.0387  0.9356  4.7836  1.3185  21.387  2.1874 19.342  3.5402 2.044985       4.161451  
1 1 1 11  31 14 o 13.274  1.4545 1.8591  0.2261  1.5677  0.3315  2.4843  0.7113  12.203  1.3583 14.346  2.5724 -2.143672      2.909033  
1 1 1 11  31 15 o 10.620  2.3974 1.7116  0.3818  2.0809  1.1860  1.5364  0.5631  10.401  4.0143 10.839  2.6222 -0.4377851     4.794788  
1 1 1 11  32 0  o 36.360  2.9574 14.002  1.5001  14.615  3.3492  13.504  2.7172  36.887  4.5397 35.833  3.7914 1.053860       5.914705  
1 1 1 11  32 1  o 7.7193  1.9975 0.4105  0.1895  0.2576  0.2410  0.9731  0.8867  5.3213  1.8481 10.117  3.5419 -4.795819      3.995074  
1 1 1 11  32 2  o 33.666  2.8719 11.979  1.3401  13.287  3.1114  10.989  2.3540  35.056  4.4378 32.276  3.6466 2.779217       5.743864  
1 1 1 11  32 3  o 15.265  1.8935 2.2269  0.3715  3.7906  1.0668  1.3914  0.5701  19.124  2.7891 11.406  2.5617 7.718102       3.787037  
1 1 1 11  32 4  o 9.7656  1.9211 0.9828  0.2853  0.5626  0.5269  1.4792  0.6225  7.7845  2.7298 11.747  2.7038 -3.962173      3.842213  
1 1 1 11  32 5  o 38.226  3.2364 16.202  1.6960  15.717  3.8741  16.580  3.0166  37.173  5.2108 39.279  3.8400 -2.105873      6.472885  
1 1 1 11  32 6  o 7.5752  1.6534 0.5685  0.1830  0.4461  0.2925  0.7730  0.4889  6.5834  2.0249 8.5670  2.6144 -1.983648      3.306822  
1 1 1 11  32 7  o 29.808  4.0601 11.037  1.6486  10.519  3.1855  11.592  3.4169  29.142  5.6678 30.473  5.8149 -1.331089      8.120110  
1 1 1 11  32 8  f 15.513  1.8030 2.5107  0.3692  2.2350  0.6144  2.9257  0.9248  14.691  2.0911 16.336  2.9377 -1.644443      3.605902  
1 1 1 11  32 9  o 13.204  1.3643 1.7846  0.2519  2.0893  0.5697  1.5430  0.4516  14.184  2.0083 12.225  1.8470 1.959384       2.728516  
1 1 1 11  32 10 o 15.441  2.1902 2.6962  0.4580  2.5459  1.0451  2.8134  0.8153  14.674  3.5864 16.209  2.5150 -1.535135      4.380329  
1 1 1 11  32 11 o 11.023  1.1416 1.1244  0.1479  0.8746  0.2087  1.7322  0.5078  9.2631  1.1264 12.784  1.9861 -3.520723      2.283299  
1 1 1 11  32 12 o 21.553  2.3861 5.5271  0.6986  4.4282  1.1543  7.2115  1.7694  19.378  2.9784 23.728  3.7286 -4.349520      4.772177  
1 1 1 11  32 13 o 6.7586  1.3616 0.4825  0.1187  0.4293  0.1718  0.6015  0.3836  6.2816  1.4034 7.2356  2.3337 -0.9540792     2.723163  
1 1 1 11  32 14 o 13.672  2.8001 3.0671  0.5560  3.4583  1.6699  2.8718  0.8336  12.521  4.7812 14.823  2.9157 -2.301536      5.600104  
1 1 1 11  33 0  o 20.262  2.2294 4.3733  0.6105  4.0552  1.3309  4.6429  1.1278  19.317  3.5793 21.207  2.6590 -1.890133      4.458889  
1 1 1 11  33 1  o 38.335  3.3924 16.222  1.8388  16.039  3.6956  16.403  3.6599  38.079  4.8527 38.592  4.7418 -0.5133476     6.784762  
1 1 1 11  33 2  o 20.953  2.4461 4.4697  0.6806  6.1666  1.7773  3.4166  1.1031  24.084  3.6899 17.821  3.2121 6.262508       4.892144  
1 1 1 11  33 3  o 36.353  3.3058 14.711  1.6852  15.367  3.6762  14.156  3.1117  36.835  4.9901 35.871  4.3373 0.9637146      6.611567  
1 1 1 11  33 4  o 7.2812  1.8693 0.4203  0.2065  0.2680  0.2936  0.7818  0.6966  5.5962  2.0301 8.9662  3.1394 -3.369962      3.738559  
1 1 1 11  33 5  o 18.529  2.0230 3.6250  0.5283  3.7519  1.0245  3.4899  1.0907  18.913  2.7085 18.144  3.0056 0.7697563      4.045982  
1 1 1 11  33 6  o 32.187  3.7968 12.483  1.6242  13.364  3.8544  11.841  2.8071  32.111  6.2239 32.263  4.3504 -0.1517525     7.593563  
1 1 1 11  33 7  o 13.025  1.9933 1.8472  0.3466  1.8683  0.5805  1.8159  0.8600  13.402  2.1656 12.649  3.3471 0.7531710      3.986589  
1 1 1 11  33 8  o 19.554  2.4598 4.3764  0.6259  4.0316  1.4997  4.6233  1.0743  18.280  4.1895 20.829  2.5789 -2.548153      4.919635  
1 1 1 11  33 9  f 18.095  2.6180 3.7488  0.6202  4.6863  1.5756  3.1404  1.0228  19.596  4.1475 16.594  3.1958 3.002542       5.235934  
1 1 1 11  33 10 o 19.843  3.7198 5.7550  1.0293  6.1353  2.6476  5.5132  1.6840  18.984  6.1314 20.702  4.2135 -1.718597      7.439606  
1 1 1 11  33 11 o 18.133  2.8735 4.3900  0.6976  4.5959  1.7562  4.2543  1.1573  17.308  4.8696 18.959  3.0521 -1.651197      5.747013  
1 1 1 11  33 12 o 7.6090  1.4314 0.6329  0.1181  0.6572  0.1524  0.5488  0.5258  8.0188  0.9502 7.1992  2.7005 0.8195796      2.862796  
1 1 1 11  33 13 o 10.862  2.2686 1.5648  0.3354  2.0602  1.0328  1.3265  0.4967  11.328  3.8314 10.396  2.4302 0.9321852      4.537121  
1 1 1 11  34 0  o 20.618  2.1227 4.4520  0.6112  4.8901  1.3777  4.1027  1.0987  21.444  3.2124 19.792  2.7756 1.651783       4.245462  
1 1 1 11  34 1  o 15.590  1.9192 2.5807  0.4019  2.5763  0.7124  2.5863  0.9222  15.799  2.2547 15.381  3.1065 0.4172735      3.838434  
1 1 1 11  34 2  o 22.773  2.6155 5.7336  0.8157  6.2638  1.5876  5.1734  1.6775  24.190  3.2816 21.356  4.0737 2.834095       5.231047  
1 1 1 11  34 3  o 17.683  2.7377 3.5487  0.6653  3.6125  1.3679  3.4884  1.2954  17.805  3.9459 17.561  3.7961 0.2444000      5.475392  
1 1 1 11  34 4  o 5.6029  1.5248 0.2161  0.1725  0.2989  0.3347  0.1279  0.3560  5.9195  2.1655 5.2863  2.1472 0.6332102      3.049566  
1 1 1 11  34 5  o 32.695  4.0255 13.530  1.7913  13.718  3.9263  13.373  3.2942  31.973  6.3658 33.417  4.9289 -1.444078      8.050927  
1 1 1 11  34 6  o 19.104  2.4424 4.0922  0.6411  4.0984  1.2088  4.0851  1.3650  19.406  3.1145 18.802  3.7630 0.6043491      4.884703  
1 1 1 11  34 7  o 22.466  2.8058 6.0140  0.8394  5.2655  1.8668  6.6255  1.5252  20.423  4.6700 24.509  3.1116 -4.086353      5.611651  
1 1 1 11  34 8  o 12.667  1.7516 1.7116  0.3048  2.3338  0.7055  1.2383  0.5367  14.798  2.3839 10.536  2.5670 4.262012       3.503204  
1 1 1 11  34 9  o 13.013  2.0614 1.9425  0.3485  1.9397  0.9408  1.9442  0.5535  12.509  3.5786 13.517  2.0472 -1.007681      4.122803  
1 1 1 11  34 10 o 8.9412  1.5974 0.8966  0.2213  0.3710  0.4221  1.4756  0.4650  6.3621  2.4113 11.520  2.0957 -5.158108      3.194740  
1 1 1 11  34 11 o 12.201  2.0872 1.8500  0.3564  2.1395  0.7542  1.5907  0.6756  13.139  2.9434 11.263  2.9602 1.876317       4.174489  
1 1 1 11  34 12 o 9.5671  2.6190 1.1623  0.3694  2.7201  1.5118  0.6586  0.4888  11.745  4.5324 7.3896  2.6256 4.355018       5.237947  
1 1 1 11  35 0  f 16.680  2.0590 2.9977  0.4730  3.3217  0.9486  2.6755  0.9433  17.777  2.6681 15.583  3.1368 2.194030       4.118053  
1 1 1 11  35 1  o 12.390  2.2228 1.6998  0.4001  2.3114  0.8332  1.1349  0.7696  14.508  2.9740 10.273  3.3044 4.235164       4.445693  
1 1 1 11  35 2  o 14.952  1.5276 2.3736  0.2862  2.4686  0.4696  2.2255  0.7330  15.574  1.5076 14.330  2.6573 1.243476       3.055159  
1 1 1 11  35 3  o 24.903  2.7419 6.9587  0.9594  7.5238  2.0917  6.4799  1.7721  25.689  4.0713 24.117  3.6739 1.571875       5.483882  
1 1 1 11  35 4  o 23.257  3.1970 6.4660  1.0299  7.6375  2.1709  5.4087  1.9593  25.628  4.2355 20.885  4.7901 4.742474       6.394063  
1 1 1 11  35 5  o 5.9591  1.5118 0.2619  0.1705  0.5825  0.3873  0.0098  0.3045  7.4314  2.3391 4.4868  1.9160 2.944610       3.023608  
1 1 1 11  35 6  f 7.2288  1.3632 0.5616  0.1475  0.3587  0.2986  0.7597  0.2916  6.0404  2.0600 8.4171  1.7860 -2.376711      2.726439  
1 1 1 11  35 7  o 9.1339  1.6128 0.9284  0.2111  0.6521  0.5321  1.1101  0.3500  7.9216  2.7466 10.346  1.6914 -2.424739      3.225636  
1 1 1 11  35 8  o 12.045  1.7422 1.6081  0.2775  1.6612  0.6902  1.5723  0.4640  11.896  2.9189 12.194  1.9028 -0.2978039     3.484375  
1 1 1 11  35 9  o 9.0746  1.3494 0.8325  0.1674  0.4182  0.2675  1.5251  0.4474  6.2134  1.9419 11.936  1.8741 -5.722382      2.698721  
1 1 1 11  35 10 o 8.5173  1.6944 0.8602  0.2181  0.6578  0.4911  1.0218  0.3923  7.5868  2.6380 9.4478  2.1273 -1.861094      3.388861  
1 1 1 11  35 11 o 11.243  2.5601 1.8010  0.4118  2.4618  1.3526  1.5118  0.5921  11.601  4.3355 10.884  2.7240 0.7178946      5.120217  
1 1 1 11  35 12 o 7.1518  1.5846 0.5779  0.1932  0.1789  0.3400  1.1034  0.4477  5.0116  2.0758 9.2919  2.3949 -4.280376      3.169253  
1 1 1 11  36 0  o 14.734  1.5161 2.2494  0.3131  2.4319  0.6922  2.0986  0.5717  15.241  2.2708 14.227  2.0093 1.013330       3.032121  
1 1 1 11  36 1  o 10.433  1.7595 1.1875  0.2548  1.3077  0.5549  1.0855  0.4712  10.899  2.5822 9.9675  2.3909 0.9316301      3.519101  
1 1 1 11  36 2  o 26.032  4.3441 9.4765  1.5760  8.9177  3.1695  10.029  3.1348  24.961  6.3356 27.103  5.9452 -2.141865      8.688197  
1 1 1 11  36 3  f 22.719  3.2394 6.3380  0.9817  7.2132  2.3169  5.6945  1.7036  23.600  5.0550 21.838  4.0524 1.762112       6.478829  
1 1 1 11  36 4  o 11.346  1.8950 1.4528  0.3025  1.7557  0.5846  1.1280  0.6267  12.678  2.3929 10.015  2.9390 2.663122       3.789974  
1 1 1 11  36 5  o 13.155  2.1999 1.9987  0.4067  2.4662  0.8365  1.5563  0.7915  14.760  2.9377 11.550  3.2755 3.210491       4.399882  
1 1 1 11  36 6  o 14.987  2.5948 2.7783  0.5454  2.8883  1.1386  2.6772  1.0467  15.207  3.7600 14.767  3.5769 0.4399052      5.189551  
1 1 1 11  36 7  o 6.6639  1.6146 0.4311  0.1851  0.7093  0.4293  0.2203  0.3255  7.9449  2.4552 5.3830  2.0976 2.561899       3.229232  
1 1 1 11  36 8  o 13.825  2.2966 2.4121  0.4129  2.2042  1.1765  2.5246  0.6362  12.445  4.0891 15.206  2.0921 -2.760425      4.593260  
1 1 1 11  36 9  o 8.1666  1.7037 0.7863  0.2151  0.6161  0.4570  0.9377  0.4064  7.3665  2.5462 8.9667  2.2642 -1.600168      3.407302  
1 1 1 11  36 10 f 5.3905  1.3535 0.2957  0.1313  0.3962  0.2742  0.2034  0.2518  5.9567  1.9740 4.8243  1.8525 1.132451       2.707088  
1 1 1 11  36 11 o 6.2781  1.9635 0.2979  0.2213  0.9225  0.9903  0.1181  0.2850  8.0273  3.4425 4.5289  1.8897 3.498409       3.927044  
1 1 1 11  37 0  f 15.572  2.8040 2.9473  0.6226  3.3891  1.2706  2.5228  1.2209  16.808  3.8593 14.336  4.0688 2.471309       5.607924  
1 1 1 11  37 1  o 24.086  5.7308 11.209  2.2868  14.760  5.2289  8.4482  4.0642  26.947  8.6080 21.225  7.5677 5.721577       11.46155  
1 1 1 11  37 2  o 13.714  2.5073 2.0169  0.4439  3.4140  1.3294  1.3166  0.6663  16.688  4.0241 10.741  2.9923 5.946585       5.014695  
1 1 1 11  37 3  o 11.119  1.7339 1.3784  0.2680  1.5630  0.4900  1.1555  0.5915  12.179  2.0114 10.059  2.8248 2.120308       3.467735  
1 1 1 11  37 4  o 17.967  2.9490 4.1247  0.7118  4.5043  1.7397  3.8618  1.2048  18.028  4.7558 17.907  3.4884 0.1209240      5.898051  
1 1 1 11  37 5  o 4.5443  1.4274 -0.0666 0.1741  0.0069  0.2816  -0.1857 0.4563  4.2629  1.8321 4.8257  2.1893 -0.5627956     2.854742  
1 1 1 11  37 6  o 4.8724  1.3936 0.1238  0.1486  -0.0231 0.3795  0.2182  0.2442  4.7701  2.0888 4.9747  1.8454 -0.2045779     2.787221  
1 1 1 11  37 7  o 10.141  1.9169 1.2384  0.2760  1.2418  0.6516  1.2359  0.4787  9.9735  3.0135 10.309  2.3701 -0.3354158     3.833878  
1 1 1 11  37 8  o 11.045  2.7353 0.0000  0.0000  ?       ?       1.5062  0.6018  ?       ?      11.045  2.7353 ?              ?         
1 1 1 11  37 9  o 13.652  2.9573 3.1941  0.6348  3.1851  1.5746  3.2002  1.0637  12.512  4.6774 14.792  3.6200 -2.280555      5.914610  
1 1 1 11  37 10 o 10.746  2.2667 1.7173  0.3610  1.9936  0.8716  1.5219  0.6162  11.052  3.5129 10.439  2.8657 0.6131487      4.533450  
1 1 1 11  38 0  o 22.281  5.5602 12.199  2.3402  13.265  4.2140  10.867  5.2628  25.416  7.6600 19.147  8.0615 6.268642       11.12042  
1 1 1 11  38 1  o 5.7804  1.5940 0.1874  0.1995  0.4836  0.4186  -0.0823 0.3812  6.9088  2.4322 4.6519  2.0609 2.256921       3.187916  
1 1 1 11  38 2  o 14.571  1.8140 2.4185  0.3508  2.6938  0.6336  2.0770  0.7860  15.903  1.9920 13.239  3.0322 2.663578       3.628017  
1 1 1 11  38 3  o 19.885  4.1798 7.0234  1.2824  6.9606  3.0122  7.0700  2.2331  18.286  6.5156 21.485  5.2372 -3.199291      8.359521  
1 1 1 11  38 4  o 15.319  3.2447 3.5170  0.7581  3.3117  1.4876  3.7304  1.5460  14.855  4.5662 15.783  4.6111 -0.9279680     6.489396  
1 1 1 11  38 5  o 9.5732  2.0108 1.1150  0.2913  1.0793  0.5549  1.1545  0.6134  9.4520  2.7627 9.6944  2.9226 -0.2424393     4.021698  
1 1 1 11  38 6  o 14.216  2.2631 2.5657  0.4295  2.5851  1.0939  2.5532  0.7071  13.447  3.8626 14.984  2.3595 -1.537056      4.526262  
1 1 1 11  38 7  o 7.6247  1.6832 0.6941  0.2003  0.7867  0.4314  0.6139  0.3739  8.0360  2.4568 7.2133  2.3014 0.8227539      3.366357  
1 1 1 11  38 8  f 4.9314  1.2849 0.2348  0.1154  0.2634  0.2729  0.2139  0.2001  5.2031  1.9468 4.6597  1.6773 0.5433469      2.569756  
1 1 1 11  39 0  o 9.0866  1.9083 0.9585  0.2701  0.6277  0.5045  1.3398  0.5815  7.5724  2.6696 10.601  2.7276 -3.028408      3.816598  
1 1 1 11  39 1  o 16.693  4.1456 5.5259  1.2128  5.3518  2.2801  5.7238  2.5910  16.840  5.6927 16.546  6.0281 0.2943954      8.291284  
1 1 1 11  39 2  o 6.4208  1.4927 0.4134  0.1710  0.6791  0.3364  0.1387  0.3478  7.7313  2.1153 5.1104  2.1066 2.620822       2.985359  
1 1 1 11  39 3  o 12.120  2.0149 1.8019  0.3375  1.7753  0.7384  1.8244  0.6216  11.839  3.0870 12.401  2.5904 -0.5622330     4.029858  
1 1 1 11  39 4  o 14.739  3.8188 4.4361  1.0410  4.4701  2.1095  4.4029  2.0552  14.719  5.4314 14.758  5.3696 -0.3892803E-01 7.637559  
1 1 1 11  39 5  o 13.968  3.6005 4.0838  0.9265  4.0052  1.7405  4.1734  1.9812  14.217  4.9639 13.719  5.2168 0.4979830      7.201052  
1 1 1 11  39 6  o 13.384  2.7994 2.8882  0.5676  2.9497  1.3617  2.8442  0.9734  12.666  4.3936 14.102  3.4703 -1.435336      5.598842  
1 1 1 11  39 7  o 10.289  2.0973 1.3957  0.2952  1.9762  0.8386  1.0803  0.4556  11.360  3.4158 9.2192  2.4346 2.140389       4.194660  
1 1 1 11  40 0  o 10.951  2.4697 1.5595  0.3924  2.2011  1.1386  1.2221  0.5987  12.043  4.0228 9.8581  2.8661 2.185278       4.939401  
1 1 1 11  40 1  o 6.4515  1.6502 0.4126  0.1704  0.2942  0.2535  0.6552  0.5196  5.3721  1.8927 7.5309  2.7037 -2.158792      3.300359  
1 1 1 11  40 2  o 11.215  2.3060 1.7240  0.3953  1.3419  0.7722  2.1246  0.8098  9.8531  3.3129 12.577  3.2087 -2.723675      4.612059  
1 1 1 11  40 3  o 10.592  2.4641 1.6476  0.4249  1.7266  0.9397  1.5824  0.7756  10.627  3.6533 10.558  3.3077 0.6924057E-01  4.928191  
1 1 1 11  40 4  o 6.4887  1.5310 0.4638  0.1605  0.6925  0.3951  0.3072  0.2704  7.5421  2.3603 5.4353  1.9505 2.106841       3.061917  
1 1 1 11  40 5  o 6.4131  1.3048 0.4425  0.1282  0.2029  0.2156  0.7936  0.3160  4.6297  1.7309 8.1965  1.9529 -3.566788      2.609554  
1 1 1 11  41 0  o 10.334  2.9639 1.9831  0.6772  1.9385  1.1860  2.0425  1.5785  10.499  4.0235 10.170  4.3533 0.3293066      5.927857  
1 1 1 11  41 1  o 6.9128  1.4246 0.5649  0.1485  0.6151  0.2724  0.5048  0.3266  7.2709  1.8644 6.5548  2.1546 0.7160254      2.849270  
1 1 1 11  41 2  o 5.2410  1.9385 0.0000  0.0000  ?       ?       0.2810  0.2690  ?       ?      5.2410  1.9385 ?              ?         
1 1 1 12  0  0  o 75.964  3.7067 58.706  3.8801  58.179  7.0219  59.357  8.6718  75.720  4.6736 76.208  5.7547 0.000000       0.000000  
1 1 1 12  0  1  o 92.818  3.3375 86.738  4.3123  82.479  7.8570  91.921  9.5585  90.360  4.3694 95.277  5.0461 0.000000       0.000000  
1 1 1 12  0  2  o 56.560  4.8069 30.921  2.1964  29.122  2.7860  37.622  10.377  53.743  2.6050 59.377  9.2541 0.000000       0.000000  
1 1 1 12  0  3  f 121.465 2.5069 147.009 4.0645  141.737 6.7460  155.001 10.226  118.853 2.8416 124.076 4.1307 0.000000       0.000000  
1 1 1 12  0  4  o 83.863  4.9414 73.173  5.3561  69.253  13.415  75.778  8.9159  81.379  8.4030 86.347  5.2020 0.000000       0.000000  
1 1 1 12  0  5  o 101.569 3.1347 103.943 4.3981  106.094 9.9773  102.247 7.8650  102.405 4.8954 100.733 3.9168 0.000000       0.000000  
1 1 1 12  0  6  o 41.918  1.5114 17.790  0.8746  17.166  1.9397  18.303  1.5929  41.198  2.3705 42.639  1.8757 0.000000       0.000000  
1 1 1 12  0  7  f 5.5564  2.2101 0.2105  0.3158  0.7243  0.5454  -0.4963 0.7503  6.9953  3.3787 4.1175  2.8499 0.000000       0.000000  
1 1 1 12  0  8  o 112.898 4.4480 129.985 7.0351  131.205 14.749  128.871 13.451  113.313 6.5538 112.482 6.0156 0.000000       0.000000  
1 1 1 12  0  9  o 9.6185  2.5763 1.2725  0.4064  1.8527  0.6881  0.4355  0.9928  12.561  3.1715 6.6758  4.0609 0.000000       0.000000  
1 1 1 12  0  10 o 32.802  2.3267 11.144  1.0534  9.7496  2.0776  12.578  2.1369  30.594  3.4724 35.011  3.0978 0.000000       0.000000  
1 1 1 12  0  11 o 73.485  2.6912 54.180  2.7435  49.685  4.9044  59.888  6.2268  70.095  3.5172 76.875  4.0741 0.000000       0.000000  
1 1 1 12  0  12 o 4.7934  2.2518 0.0196  0.2846  -0.1459 1.0826  0.0787  0.3861  5.7467  3.7960 3.8402  2.4234 0.000000       0.000000  
1 1 1 12  0  13 o 66.611  2.0177 44.772  1.8922  45.129  3.7270  44.403  3.8437  66.895  2.7963 66.328  2.9095 0.000000       0.000000  
1 1 1 12  0  14 o 8.6608  1.6539 0.9012  0.1753  1.0357  0.3593  0.7729  0.3424  9.5087  2.1718 7.8128  2.4951 0.000000       0.000000  
1 1 1 12  0  15 o 4.7174  1.9021 0.2570  0.2080  0.4167  0.3624  0.0420  0.4880  5.2993  2.7188 4.1355  2.6608 0.000000       0.000000  
1 1 1 12  0  16 o 19.163  2.0754 3.7813  0.4651  3.3835  0.7119  4.5308  1.3416  18.013  2.0201 20.312  3.6261 0.000000       0.000000  
1 1 1 12  0  17 o 11.203  2.5727 1.6743  0.3652  1.8796  0.6022  1.3580  0.9276  12.930  2.6297 9.4755  4.4227 0.000000       0.000000  
1 1 1 12  0  18 o 6.0395  2.3740 0.4732  0.3174  0.7233  0.5578  0.1430  0.7364  6.8834  3.4032 5.1955  3.3108 0.000000       0.000000  
1 1 1 12  0  19 o 7.7612  2.4076 0.8648  0.2963  1.3258  0.6477  0.4761  0.5462  9.8040  3.5910 5.7185  3.2080 0.000000       0.000000  
1 1 1 12  0  20 o 7.8450  2.5640 0.9323  0.3030  0.9085  0.4882  0.9714  0.7984  7.9408  3.1810 7.7491  4.0222 0.000000       0.000000  
1 1 1 12  0  21 o 7.4662  2.2701 0.8291  0.2365  0.6706  0.4001  1.0583  0.5784  6.6253  2.9097 8.3071  3.4853 0.000000       0.000000  
1 1 1 12  0  22 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 12  1  0  o 35.925  1.5912 13.000  0.7986  12.032  1.7047  13.853  1.5023  34.654  2.4596 37.196  2.0195 -2.541710      3.182435  
1 1 1 12  1  1  o 98.233  2.4494 95.958  3.0262  100.273 8.4893  93.568  4.7025  99.832  4.2518 96.634  2.4332 3.198044       4.898763  
1 1 1 12  1  2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 12  1  3  o 63.074  2.0615 39.982  1.8347  36.906  3.6689  43.059  3.6701  60.635  3.0253 65.513  2.8011 -4.877983      4.122942  
1 1 1 12  1  4  o 142.892 2.4078 205.217 4.8200  204.424 10.454  205.895 8.9432  142.582 3.6661 143.202 3.1226 -0.6203003     4.815677  
1 1 1 12  1  5  o 56.678  1.5987 32.209  1.2760  32.524  2.4318  31.861  2.6848  56.976  2.1340 56.380  2.3809 0.5960197      3.197343  
1 1 1 12  1  6  o 77.831  1.9306 60.399  2.0827  64.413  4.8014  57.325  3.6781  80.067  2.9984 75.594  2.4328 4.472664       3.861159  
1 1 1 12  1  7  o 57.539  1.7879 33.182  1.4531  31.539  2.8014  34.954  3.0192  56.062  2.4985 59.015  2.5580 -2.952362      3.575741  
1 1 1 12  1  8  o 45.274  1.3586 20.543  0.8694  20.366  1.7669  20.714  1.7115  45.080  1.9598 45.468  1.8821 -0.3880157     2.717160  
1 1 1 12  1  9  o 56.235  1.5494 31.352  1.2053  34.636  2.8222  28.905  2.1037  58.761  2.4014 53.708  1.9585 5.053467       3.098775  
1 1 1 12  1  10 o 89.836  2.2671 81.242  2.8697  80.493  6.0175  81.924  5.4859  89.412  3.3650 90.260  3.0389 -0.8477783     4.534159  
1 1 1 12  1  11 o 84.740  2.0810 71.458  2.4373  78.128  5.7073  66.486  4.2540  88.110  3.2387 81.370  2.6140 6.739571       4.162014  
1 1 1 12  1  12 o 31.579  1.4306 9.9733  0.6350  9.5478  1.1792  10.470  1.3758  30.856  1.9108 32.301  2.1297 -1.444561      2.861207  
1 1 1 12  1  13 o 13.003  1.1456 1.6444  0.2044  1.3337  0.3443  2.0984  0.5031  11.538  1.4919 14.467  1.7388 -2.929783      2.291104  
1 1 1 12  1  14 o 32.315  1.1786 10.500  0.5369  10.967  1.0458  10.008  1.1036  33.061  1.5816 31.570  1.7478 1.490822       2.357188  
1 1 1 12  1  15 o 19.150  1.3090 3.6865  0.3529  3.1634  0.6732  4.2627  0.7415  17.722  1.8994 20.579  1.8017 -2.857370      2.617956  
1 1 1 12  1  16 o 20.716  1.6116 4.3834  0.4663  3.5364  0.9197  5.2544  0.9457  18.646  2.4662 22.785  2.0753 -4.138439      3.223249  
1 1 1 12  1  17 o 40.164  2.2075 16.729  1.2515  16.957  2.6042  16.518  2.4094  40.378  3.2248 39.949  3.0155 0.4290695      4.415063  
1 1 1 12  1  18 f 9.6734  1.4736 0.9682  0.2102  0.3803  0.3844  1.6777  0.4640  6.5172  2.3271 12.830  1.8083 -6.312278      2.947111  
1 1 1 12  1  19 o 16.745  1.2830 2.8310  0.2956  3.2673  0.7101  2.5198  0.5064  17.784  1.9964 15.705  1.6122 2.078901       2.566076  
1 1 1 12  1  20 o 21.431  1.8321 4.8964  0.5399  5.3148  1.2750  4.5890  0.9366  22.030  2.8938 20.833  2.2478 1.197409       3.664245  
1 1 1 12  1  21 o 10.924  1.7643 1.2111  0.2433  0.6539  0.3596  2.3767  0.7522  7.6132  2.2237 14.235  2.7399 -6.621804      3.528667  
1 1 1 12  1  22 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 12  2  0  o 158.900 2.9252 254.011 6.2313  253.180 15.323  254.581 10.502  158.522 4.8330 159.278 3.2969 -0.7556763     5.850418  
1 1 1 12  2  1  o 102.918 2.5021 106.810 3.3977  104.352 8.5741  108.424 5.6280  101.841 4.2095 103.995 2.7059 -2.153893      5.004189  
1 1 1 12  2  2  o 40.046  1.3117 16.020  0.7410  17.048  1.5675  15.099  1.4052  41.260  1.8995 38.833  1.8093 2.427498       2.623332  
1 1 1 12  2  3  o 100.405 2.6439 101.251 3.7466  97.410  7.1584  105.469 7.8610  98.426  3.6364 102.384 3.8390 -3.958389      5.287844  
1 1 1 12  2  4  o 15.166  1.6337 2.1324  0.3219  3.1507  0.9281  1.5916  0.4929  17.725  2.6180 12.606  1.9550 5.119039       3.267424  
1 1 1 12  2  5  o 123.808 2.2145 154.255 3.8481  148.771 8.1752  159.131 7.2701  121.686 3.3591 125.929 2.8866 -4.242706      4.429015  
1 1 1 12  2  6  o 49.837  2.3353 25.382  1.4630  23.534  3.9468  26.471  2.3247  48.295  4.0861 51.379  2.2623 -3.083710      4.670604  
1 1 1 12  2  7  o 25.464  1.7253 6.6117  0.6066  5.4134  1.2766  7.6965  1.1558  23.218  2.7491 27.709  2.0856 -4.490887      3.450634  
1 1 1 12  2  8  o 48.079  1.2770 23.201  0.8567  23.629  1.5756  22.692  1.8777  48.573  1.6219 47.584  1.9730 0.9895058      2.554099  
1 1 1 12  2  9  o 47.980  1.5412 23.073  1.0402  23.174  2.2148  22.984  1.9616  48.071  2.3036 47.888  2.0481 0.1834564      3.082436  
1 1 1 12  2  10 o 33.401  1.5680 11.193  0.7394  10.256  1.4531  12.163  1.5054  31.975  2.2722 34.826  2.1613 -2.850594      3.135903  
1 1 1 12  2  11 o 56.182  1.4059 31.580  1.1149  33.538  2.3405  29.798  2.1292  57.839  2.0232 54.524  1.9525 3.315659       2.811729  
1 1 1 12  2  12 o 76.855  2.0702 59.509  2.2408  60.484  4.2836  58.440  4.6988  77.543  2.7621 76.166  3.0845 1.376709       4.140455  
1 1 1 12  2  13 o 33.972  1.0822 11.575  0.5193  12.161  1.0326  10.983  1.0445  34.839  1.4819 33.105  1.5776 1.734539       2.164445  
1 1 1 12  2  14 o 80.384  1.7801 65.088  2.0144  66.692  4.2950  63.672  3.7938  81.280  2.6421 79.488  2.3864 1.792496       3.560282  
1 1 1 12  2  15 o 18.535  1.1609 3.2672  0.2873  1.9983  0.4661  5.3062  0.7490  14.097  1.6532 22.973  1.6302 -8.876276      2.321811  
1 1 1 12  2  16 o 30.545  1.3899 9.3898  0.5965  8.7919  1.1008  10.097  1.3018  29.505  1.8655 31.584  2.0609 -2.079529      2.779802  
1 1 1 12  2  17 o 41.238  1.8747 17.440  1.0764  17.837  2.4101  17.121  1.9451  41.552  2.9001 40.925  2.3764 0.6262741      3.749390  
1 1 1 12  2  18 o 18.542  1.5563 3.5274  0.4069  3.8060  0.8644  3.2796  0.7689  19.220  2.2487 17.864  2.1522 1.356382       3.112660  
1 1 1 12  2  19 o 16.105  1.2223 2.6532  0.2776  2.7853  0.5876  2.5350  0.5261  16.471  1.7839 15.738  1.6715 0.7325373      2.444650  
1 1 1 12  2  20 o 33.228  2.3049 12.348  1.0776  13.096  2.3192  11.700  2.0129  33.992  3.4115 32.463  3.1003 1.528179       4.609753  
1 1 1 12  2  21 o 8.4393  1.8355 0.8070  0.2610  1.1533  0.4816  0.3972  0.5699  9.9822  2.4315 6.8965  2.7503 3.085730       3.671007  
1 1 1 12  2  22 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 12  3  0  o 76.084  2.4433 58.106  2.6282  60.350  5.3404  55.931  5.1748  77.532  3.4440 74.637  3.4667 2.894760       4.886614  
1 1 1 12  3  1  o 119.229 1.6998 142.591 2.7885  141.419 6.4294  143.489 4.9241  118.763 2.7068 119.696 2.0569 -0.9325790     3.399658  
1 1 1 12  3  2  o 117.017 1.5136 136.815 2.4653  140.688 5.5445  133.714 4.4391  118.484 2.3398 115.550 1.9208 2.933304       3.027234  
1 1 1 12  3  3  o 44.141  1.4102 19.399  0.8679  20.724  1.9605  18.346  1.5572  45.480  2.1553 42.803  1.8191 2.676655       2.820376  
1 1 1 12  3  4  o 15.658  1.5384 2.4485  0.3319  2.5156  0.7708  2.3978  0.5829  15.842  2.4329 15.474  1.8835 0.3679600      3.076843  
1 1 1 12  3  5  o 29.838  1.3137 9.0451  0.5423  7.5862  1.1472  10.353  1.0287  27.518  2.0844 32.159  1.5993 -4.641497      2.627301  
1 1 1 12  3  6  o 92.007  2.4113 86.214  2.6892  81.950  7.7366  88.486  4.1221  90.072  4.2947 93.943  2.1939 -3.871017      4.822612  
1 1 1 12  3  7  o 75.599  2.2112 57.459  2.3639  57.459  4.7665  57.459  4.6896  75.596  3.1526 75.603  3.1015 -0.6904602E-02 4.422459  
1 1 1 12  3  8  o 69.725  2.3619 48.808  2.2715  49.799  5.2466  48.052  4.0057  70.293  3.7319 69.157  2.8961 1.136261       4.723848  
1 1 1 12  3  9  o 19.107  1.5518 3.6293  0.4056  3.8678  0.9716  3.4584  0.6963  19.635  2.4741 18.580  1.8738 1.055239       3.103611  
1 1 1 12  3  10 f 33.001  1.7601 11.129  0.7728  9.9185  1.8558  11.994  1.3244  31.410  2.9543 34.593  1.9142 -3.183214      3.520214  
1 1 1 12  3  11 o 51.996  1.5413 27.048  1.1308  29.567  2.3814  24.771  2.1534  54.294  2.1930 49.698  2.1665 4.595901       3.082697  
1 1 1 12  3  12 o 70.085  1.5394 49.299  1.5254  49.130  3.0125  49.472  3.0902  69.966  2.1528 70.203  2.2009 -0.2369080     3.078708  
1 1 1 12  3  13 o 25.120  1.3414 6.4238  0.4660  4.8940  0.9331  7.9499  0.9309  22.078  2.1131 28.161  1.6528 -6.082893      2.682737  
1 1 1 12  3  14 o 57.418  1.1951 33.098  0.9704  33.416  1.9433  32.781  1.9384  57.695  1.6841 57.142  1.6962 0.5527000      2.390244  
1 1 1 12  3  15 o 46.385  1.2695 21.661  0.8221  21.622  1.8107  21.693  1.5056  46.319  1.9546 46.451  1.6206 -0.1318741     2.539098  
1 1 1 12  3  16 o 15.318  1.0712 2.3472  0.2281  2.5024  0.5206  2.2262  0.4060  15.756  1.6520 14.880  1.3641 0.8760633      2.142354  
1 1 1 12  3  17 o 12.212  1.6669 1.5362  0.2796  2.2436  0.6326  0.9759  0.5011  14.842  2.1311 9.5833  2.5636 5.258216       3.333727  
1 1 1 12  3  18 o 19.801  1.6755 4.0492  0.4664  3.9526  0.8722  4.1603  1.0025  19.586  2.2266 20.016  2.5042 -0.4299049     3.350950  
1 1 1 12  3  19 o 26.800  1.5271 7.4699  0.5771  7.4216  1.2038  7.5144  1.1084  26.670  2.2568 26.931  2.0579 -0.2608528     3.054181  
1 1 1 12  3  20 f 12.550  1.6548 1.7416  0.2816  1.2254  0.5728  2.2409  0.5540  10.434  2.7179 14.667  1.8886 -4.232324      3.309657  
1 1 1 12  3  21 o 13.058  2.3263 2.0736  0.4033  1.7758  0.6434  2.5737  1.0807  12.267  2.6956 13.849  3.7921 -1.581807      4.652585  
1 1 1 12  3  22 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 12  4  0  o 57.941  1.9474 33.298  1.5727  30.044  2.7944  37.486  3.5972  54.749  2.5520 61.132  2.9422 -6.382736      3.894777  
1 1 1 12  4  1  o 144.199 1.9002 208.449 3.8743  213.796 7.8774  203.275 7.6238  146.017 2.6974 142.382 2.6772 3.635239       3.800487  
1 1 1 12  4  2  o 120.678 1.8675 145.894 3.1585  144.108 5.8390  147.999 6.8801  119.900 2.4349 121.456 2.8323 -1.556496      3.735099  
1 1 1 12  4  3  o 111.738 2.1942 125.090 3.4444  121.437 6.4027  129.344 7.4546  110.003 2.9102 113.474 3.2847 -3.470230      4.388489  
1 1 1 12  4  4  o 59.728  1.5733 35.706  1.3264  36.831  2.7751  34.676  2.5408  60.625  2.2888 58.831  2.1594 1.793869       3.146690  
1 1 1 12  4  5  o 61.352  1.5335 37.692  1.3295  36.464  2.5790  38.998  2.7440  60.324  2.1376 62.381  2.1994 -2.057026      3.067085  
1 1 1 12  4  6  o 89.454  2.3941 80.549  3.0268  81.512  5.9600  79.555  6.1502  90.009  3.3108 88.898  3.4591 1.111603       4.788188  
1 1 1 12  4  7  f 93.833  1.8963 88.501  2.1649  88.039  6.2914  88.744  3.3008  93.541  3.3629 94.125  1.7534 -0.5841827     3.792562  
1 1 1 12  4  8  o 108.823 3.2053 120.061 4.4291  118.773 12.000  120.814 7.0202  108.048 5.5531 109.599 3.2027 -1.551567      6.410502  
1 1 1 12  4  9  o 65.883  2.4466 43.967  2.1501  42.198  5.2742  45.185  3.6299  64.676  4.0774 67.090  2.7052 -2.413780      4.893223  
1 1 1 12  4  10 o 66.095  2.6979 43.874  2.4298  45.388  5.8227  42.790  4.1699  66.981  4.3465 65.208  3.1973 1.772545       5.395842  
1 1 1 12  4  11 o 156.417 3.7419 250.061 6.7151  246.191 21.040  251.874 9.8629  154.622 6.8038 158.212 3.1170 -3.590775      7.483777  
1 1 1 12  4  12 o 95.684  2.3309 91.835  3.1374  83.137  5.8122  102.037 6.8173  90.812  3.2001 100.557 3.3898 -9.744621      4.661711  
1 1 1 12  4  13 o 35.247  1.5346 12.096  0.6298  13.583  2.0229  11.424  0.9146  36.723  2.7543 33.771  1.3542 2.952820       3.069163  
1 1 1 12  4  14 o 38.177  1.2117 14.646  0.6523  13.090  1.2793  16.264  1.3310  36.102  1.7718 40.252  1.6534 -4.150600      2.423372  
1 1 1 12  4  15 o 38.510  1.6468 14.957  0.8929  15.746  1.9139  14.267  1.6739  39.441  2.4263 37.578  2.2272 1.862568       3.293515  
1 1 1 12  4  16 o 30.412  1.0548 9.3271  0.4518  8.1979  0.8887  10.495  0.9190  28.527  1.5576 32.297  1.4228 -3.769495      2.109637  
1 1 1 12  4  17 o 28.592  1.1532 8.2224  0.4638  9.1784  1.0073  7.4066  0.8597  30.115  1.6725 27.068  1.5881 3.046593       2.306315  
1 1 1 12  4  18 o 16.124  1.2281 2.6547  0.2779  2.5661  0.5909  2.7334  0.5245  15.847  1.8643 16.402  1.5990 -0.5549173     2.456124  
1 1 1 12  4  19 o 27.495  1.5457 7.6266  0.5683  6.6024  0.9214  9.2748  1.4828  25.333  1.8187 29.658  2.4998 -4.325304      3.091377  
1 1 1 12  4  20 o 13.739  1.3007 1.9260  0.2466  2.6604  0.5750  1.3744  0.4319  16.000  1.7968 11.479  1.8812 4.520781       2.601465  
1 1 1 12  4  21 o 11.037  2.0077 1.4698  0.3150  1.3842  0.6083  1.5618  0.6534  10.721  2.8048 11.354  2.8733 -0.6338520     4.015326  
1 1 1 12  4  22 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 12  5  0  o 78.798  2.4141 62.462  2.6813  64.726  5.1963  60.047  5.5401  80.294  3.2358 77.303  3.5834 2.991188       4.828160  
1 1 1 12  5  1  o 168.887 2.3077 286.544 5.4994  283.633 11.400  289.257 10.624  168.030 3.3924 169.745 3.1295 -1.715286      4.615421  
1 1 1 12  5  2  f 121.555 2.0325 148.206 3.4920  151.174 7.1614  145.383 6.8150  122.735 2.9174 120.374 2.8308 2.361542       4.065052  
1 1 1 12  5  3  o 105.880 2.2360 112.029 3.2062  115.782 7.7993  109.410 5.4443  107.308 3.6341 104.452 2.6061 2.856232       4.471961  
1 1 1 12  5  4  o 8.9567  1.5618 0.8160  0.1946  0.6125  0.3414  1.0858  0.4525  7.7060  2.1401 10.207  2.2753 -2.501261      3.123602  
1 1 1 12  5  5  o 100.579 2.2437 101.644 3.1912  100.511 6.3268  102.798 6.4389  100.015 3.1629 101.143 3.1831 -1.128319      4.487309  
1 1 1 12  5  6  o 89.943  1.7329 82.526  1.9380  76.485  5.3224  85.985  3.0477  87.228  3.0508 92.658  1.6446 -5.429489      3.465886  
1 1 1 12  5  7  o 66.329  2.1009 43.723  1.8922  47.174  4.6335  41.341  3.1983  68.470  3.3836 64.188  2.4913 4.281609       4.201861  
1 1 1 12  5  8  o 59.533  1.5166 35.297  1.2639  32.753  2.2916  38.427  2.8184  57.166  2.0043 61.900  2.2766 -4.734112      3.033216  
1 1 1 12  5  9  o 50.682  1.6765 25.777  1.2006  25.045  2.4290  26.492  2.3742  49.966  2.4307 51.397  2.3097 -1.431480      3.353007  
1 1 1 12  5  10 o 31.112  1.4495 9.6686  0.6330  10.217  1.3836  9.2059  1.1669  31.918  2.1674 30.307  1.9252 1.611504       2.898984  
1 1 1 12  5  11 o 17.806  1.6695 3.2372  0.4047  2.8061  0.9116  3.5815  0.7279  16.710  2.7279 18.901  1.9256 -2.191719      3.339017  
1 1 1 12  5  12 o 137.721 2.7224 191.845 5.2988  195.620 10.883  188.262 10.327  139.014 3.9144 136.428 3.7847 2.585510       5.444826  
1 1 1 12  5  13 o 16.845  1.1916 2.8143  0.2801  3.5855  0.6269  2.1915  0.5062  18.909  1.6576 14.782  1.7123 4.127410       2.383210  
1 1 1 12  5  14 o 22.204  1.1760 4.9732  0.3653  4.6359  0.7768  5.2726  0.6897  21.482  1.8081 22.926  1.5042 -1.443989      2.351986  
1 1 1 12  5  15 o 30.048  1.2360 9.0228  0.5166  9.7000  1.1788  8.4945  0.9196  31.027  1.8997 29.069  1.5817 1.958113       2.471961  
1 1 1 12  5  16 o 42.946  1.4552 18.633  0.8579  19.095  2.0095  18.289  1.4971  43.333  2.3187 42.559  1.7588 0.7737312      2.910319  
1 1 1 12  5  17 o 9.4016  1.5759 0.9393  0.2066  0.9137  0.4118  0.9651  0.4146  9.2704  2.2422 9.5328  2.2150 -0.2624130     3.151742  
1 1 1 12  5  18 o 28.505  1.3698 8.2054  0.5394  9.3004  1.2747  7.4022  0.9351  30.064  2.1200 26.947  1.7351 3.117342       2.739526  
1 1 1 12  5  19 o 30.261  1.8917 9.7417  0.8095  9.8248  1.6204  9.6588  1.6177  30.396  2.6655 30.125  2.6850 0.2709522      3.783420  
1 1 1 12  5  20 o 13.939  1.9075 2.0830  0.3394  1.8237  0.5368  2.5290  0.9231  13.155  2.0403 14.722  3.2235 -1.567077      3.814923  
1 1 1 12  5  21 o 17.833  2.1124 3.7863  0.4576  3.7507  0.7239  3.8473  1.2438  18.628  1.9430 17.037  3.7515 1.591003       4.224834  
1 1 1 12  5  22 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 12  6  0  o 107.065 1.8631 114.732 2.7619  116.766 6.3012  113.146 4.9172  107.874 2.9206 106.256 2.3138 1.617981       3.726116  
1 1 1 12  6  1  o 139.292 2.0284 194.646 3.9946  197.383 8.1324  192.004 7.8510  140.250 2.8992 138.335 2.8377 1.914154       4.056847  
1 1 1 12  6  2  o 127.766 2.5998 162.533 4.2691  170.744 11.569  157.730 6.7660  130.132 4.4450 125.400 2.6978 4.731827       5.199606  
1 1 1 12  6  3  o 100.355 2.1610 100.790 3.0242  98.007  5.4688  104.232 6.7655  98.845  2.7664 101.866 3.3208 -3.020721      4.322089  
1 1 1 12  6  4  o 124.601 2.3444 155.403 3.9757  152.486 6.8184  159.483 9.5360  123.290 2.7652 125.912 3.7868 -2.622597      4.688900  
1 1 1 12  6  5  o 84.417  2.1968 71.090  2.5364  68.141  4.3606  75.190  6.0633  82.398  2.6460 86.436  3.5074 -4.037895      4.393554  
1 1 1 12  6  6  o 59.433  1.9026 35.467  1.5991  35.623  3.1884  35.310  3.2081  59.566  2.6763 59.301  2.7049 0.2652626      3.805164  
1 1 1 12  6  7  o 98.458  2.7122 97.866  3.6795  98.839  6.5300  96.611  8.4292  99.122  3.2939 97.793  4.3097 1.329651       5.424345  
1 1 1 12  6  8  o 63.267  1.9981 39.744  1.7573  36.033  3.0987  44.607  4.0593  59.916  2.5859 66.617  3.0467 -6.701122      3.996140  
1 1 1 12  6  9  o 63.999  1.3718 40.968  1.2394  38.614  2.3705  43.548  2.5975  62.078  1.9093 65.920  1.9702 -3.842258      2.743561  
1 1 1 12  6  10 o 33.128  1.4072 10.980  0.6555  12.893  1.3842  9.2596  1.2453  35.866  1.9297 30.391  2.0488 5.475111       2.814443  
1 1 1 12  6  11 o 53.747  2.0562 28.821  1.4778  27.842  2.4534  30.305  3.7164  52.665  2.3293 54.829  3.3891 -2.163799      4.112367  
1 1 1 12  6  12 o 71.577  1.6170 51.235  1.5861  52.912  3.7457  50.003  2.7509  72.548  2.5815 70.606  1.9481 1.942047       3.234068  
1 1 1 12  6  13 o 12.402  1.1766 1.5471  0.2049  1.4739  0.4321  1.6131  0.3897  12.120  1.7826 12.684  1.5361 -0.5647364     2.353132  
1 1 1 12  6  14 o 36.271  1.3095 13.461  0.6343  11.934  1.5078  14.570  1.0951  34.427  2.1898 38.114  1.4366 -3.686176      2.618954  
1 1 1 12  6  15 o 6.7175  1.5265 0.4423  0.1635  0.4216  0.3671  0.4588  0.2947  6.7168  2.2841 6.7182  2.0258 -0.1375675E-02 3.053077  
1 1 1 12  6  16 o 51.863  1.8415 27.377  1.3092  28.326  3.0858  26.677  2.2739  52.487  2.9396 51.240  2.2189 1.247337       3.683004  
1 1 1 12  6  17 o 49.447  1.8274 25.196  1.2238  25.352  2.9412  25.084  2.0958  49.328  2.9812 49.565  2.1142 -0.2362709     3.654795  
1 1 1 12  6  18 o 38.836  1.8029 15.662  0.9813  16.597  2.1606  14.885  1.7979  39.786  2.7152 37.886  2.3728 1.899952       3.605895  
1 1 1 12  6  19 o 22.079  1.2944 5.0245  0.4041  4.9596  0.8116  5.0888  0.8049  21.929  1.8506 22.228  1.8105 -0.2983246     2.588892  
1 1 1 12  6  20 o 26.244  2.7961 8.4574  0.8959  8.8689  1.4668  7.8117  2.3016  28.499  2.5734 23.990  4.9648 4.508242       5.592130  
1 1 1 12  6  21 o 8.0192  1.6713 0.7439  0.2074  0.8796  0.3635  0.5636  0.4830  8.8009  2.0931 7.2374  2.6061 1.563543       3.342543  
1 1 1 12  6  22 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 12  7  0  o 84.317  1.8367 69.721  1.9298  65.964  2.9485  76.839  5.5858  81.163  1.8164 87.472  3.1929 -6.309486      3.673439  
1 1 1 12  7  1  o 166.992 2.5309 280.350 5.9767  283.417 12.033  277.323 11.875  167.899 3.5833 166.086 3.5750 1.812790       5.061734  
1 1 1 12  7  2  o 167.691 2.2719 282.530 5.3780  278.571 11.089  286.258 10.442  166.524 3.3296 168.859 3.0920 -2.334869      4.543858  
1 1 1 12  7  3  o 112.075 2.2899 126.113 3.6259  127.128 7.4592  125.154 7.0557  112.503 3.3151 111.648 3.1598 0.8545837      4.579766  
1 1 1 12  7  4  o 44.388  1.0618 19.718  0.6640  19.816  1.4006  19.631  1.2626  44.490  1.5740 44.286  1.4255 0.2038269      2.123581  
1 1 1 12  7  5  o 78.184  2.0774 61.348  2.2946  64.496  4.7578  58.415  4.4321  80.115  2.9693 76.253  2.9062 3.862526       4.154870  
1 1 1 12  7  6  o 126.690 1.9769 161.236 3.5403  158.237 7.1509  164.178 7.0118  125.512 2.8487 127.867 2.7418 -2.355446      3.953816  
1 1 1 12  7  7  o 88.323  1.6337 77.329  1.8624  81.993  5.0267  74.585  2.9584  90.355  2.7817 86.292  1.7142 4.062988       3.267432  
1 1 1 12  7  8  o 150.919 1.9520 228.843 4.1364  230.731 7.7602  226.688 8.8578  151.630 2.5589 150.208 2.9485 1.421555       3.904098  
1 1 1 12  7  9  o 112.741 2.6975 127.960 4.2909  122.768 8.1708  133.702 9.0362  110.364 3.7018 115.118 3.9248 -4.753685      5.395067  
1 1 1 12  7  10 o 79.698  1.8496 63.775  2.0840  63.512  4.0993  64.046  4.2388  79.536  2.5770 79.860  2.6539 -0.3237991     3.699237  
1 1 1 12  7  11 o 69.380  1.4906 48.261  1.4434  47.963  2.6349  48.621  3.1920  69.164  1.9048 69.596  2.2932 -0.4317245     2.981154  
1 1 1 12  7  12 o 93.429  2.6889 88.947  3.3547  91.868  5.6860  84.743  8.1822  95.517  2.9764 91.340  4.4789 4.176476       5.377734  
1 1 1 12  7  13 o 56.028  1.2633 31.518  0.9986  31.255  2.0743  31.762  1.9256  55.794  1.8589 56.262  1.7113 -0.4680099     2.526656  
1 1 1 12  7  14 o 75.852  2.0580 58.437  2.1476  59.468  3.8096  57.106  4.9225  76.754  2.4817 74.951  3.2838 1.802643       4.116094  
1 1 1 12  7  15 o 41.268  1.6851 17.425  0.9223  16.351  2.2683  18.161  1.5542  40.078  2.8299 42.457  1.8303 -2.378410      3.370219  
1 1 1 12  7  16 o 22.034  1.1713 4.8959  0.3436  4.9190  0.8591  4.8804  0.5725  22.038  1.9491 22.029  1.2994 0.9210587E-02  2.342549  
1 1 1 12  7  17 o 21.881  1.2623 4.7681  0.3781  5.4924  0.9217  4.2644  0.6410  23.226  1.9843 20.535  1.5608 2.690603       2.524590  
1 1 1 12  7  18 f 19.847  1.4881 4.0222  0.4090  2.8859  0.7415  5.4201  0.9121  16.715  2.2180 22.980  1.9846 -6.265167      2.976249  
1 1 1 12  7  19 o 16.696  1.4177 2.8706  0.3305  2.2352  0.6053  3.6349  0.7281  14.658  2.0648 18.734  1.9432 -4.075890      2.835371  
1 1 1 12  7  20 o 27.292  2.9325 9.2258  1.0063  8.9317  1.6453  9.6889  2.5912  28.167  2.9206 26.416  5.0861 1.751028       5.864969  
1 1 1 12  7  21 o 14.401  2.0625 2.5038  0.3959  2.4550  0.6756  2.5729  0.9564  14.797  2.2829 14.005  3.4358 0.7913399      4.125038  
1 1 1 12  7  22 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 12  8  0  o 79.737  1.6975 64.088  1.8360  61.567  4.3434  65.934  3.1805  78.339  2.7722 81.135  1.9600 -2.795464      3.395085  
1 1 1 12  8  1  o 7.3977  1.4932 0.5608  0.1639  0.5949  0.3326  0.5276  0.3233  7.5959  2.1134 7.1995  2.1101 0.3963909      2.986489  
1 1 1 12  8  2  o 42.650  1.2357 18.185  0.7409  18.642  1.5935  17.788  1.3848  43.147  1.8466 42.152  1.6427 0.9946823      2.471478  
1 1 1 12  8  3  o 35.748  1.2732 12.797  0.6437  12.693  1.2888  12.900  1.2858  35.603  1.8100 35.893  1.7912 -0.2899895     2.546463  
1 1 1 12  8  4  o 28.300  1.1271 8.0227  0.4505  7.4475  0.8903  8.6117  0.9118  27.272  1.6323 29.328  1.5546 -2.055990      2.254107  
1 1 1 12  8  5  o 59.760  1.6752 35.928  1.4041  34.342  2.9830  37.338  2.6528  58.496  2.5498 61.024  2.1736 -2.528286      3.350481  
1 1 1 12  8  6  o 34.786  1.2968 12.102  0.6356  12.535  1.3513  11.717  1.2001  35.370  1.9102 34.202  1.7545 1.168125       2.593656  
1 1 1 12  8  7  o 32.560  1.4762 10.679  0.6751  11.805  1.3262  9.5109  1.3751  34.323  1.9319 30.797  2.2325 3.526184       2.952371  
1 1 1 12  8  8  o 66.839  1.6766 44.925  1.5505  45.799  2.7863  43.828  3.4958  67.599  2.0609 66.080  2.6451 1.519051       3.353206  
1 1 1 12  8  9  o 65.178  1.7233 42.732  1.5832  39.789  3.2209  45.577  3.1138  62.954  2.5581 67.402  2.3099 -4.447872      3.446669  
1 1 1 12  8  10 o 11.681  1.5273 1.3945  0.2426  0.7262  0.4354  2.2359  0.5481  8.4240  2.4424 14.938  1.8346 -6.513674      3.054689  
1 1 1 12  8  11 o 50.114  1.3894 24.942  0.9739  22.321  1.7510  28.227  2.1945  47.185  1.8554 53.044  2.0685 -5.859367      2.778745  
1 1 1 12  8  12 o 20.771  1.2519 4.1187  0.3510  3.1099  0.5693  5.7407  0.9153  17.617  1.6157 23.925  1.9127 -6.308588      2.503767  
1 1 1 12  8  13 o 71.908  2.1633 52.270  2.1867  52.960  4.6867  51.666  4.0995  72.302  3.2411 71.514  2.8662 0.7880478      4.326616  
1 1 1 12  8  14 o 73.342  2.5798 54.826  2.4005  55.733  6.5568  54.302  3.7869  73.411  4.4658 73.272  2.5842 0.1394272      5.159551  
1 1 1 12  8  15 o 8.9998  1.6202 0.8357  0.2099  0.5542  0.3846  1.1738  0.4620  7.4286  2.3297 10.571  2.2522 -3.142486      3.240324  
1 1 1 12  8  16 o 62.261  1.9679 39.932  1.7157  37.868  3.6542  41.759  3.2343  60.598  3.0151 63.923  2.5299 -3.324833      3.935869  
1 1 1 12  8  17 o 30.678  1.3836 9.1895  0.5123  10.831  1.5828  8.4040  0.7576  32.479  2.4367 28.878  1.3116 3.600590       2.767283  
1 1 1 12  8  18 f 10.926  1.3514 1.2803  0.1871  1.0895  0.4661  1.4082  0.3125  10.056  2.3561 11.796  1.3246 -1.740021      2.702896  
1 1 1 12  8  19 o 38.969  2.0203 16.398  1.1099  18.434  2.3205  14.531  2.1276  41.335  2.8070 36.602  2.9064 4.732807       4.040594  
1 1 1 12  8  20 o 9.6475  2.1170 0.9795  0.2557  0.9039  0.3421  1.2034  1.0130  9.0919  1.9387 10.203  3.7640 -1.111099      4.233927  
1 1 1 12  8  21 o 7.4057  2.1419 0.6273  0.3352  0.6273  0.3352  ?       ?       7.4057  2.1419 ?       ?      ?              ?         
1 1 1 12  8  22 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 12  9  0  o 49.101  1.3518 24.144  0.9386  24.584  1.8871  23.709  1.8675  49.546  1.9044 48.656  1.9191 0.8897285      2.703635  
1 1 1 12  9  1  f 135.246 1.9977 183.364 3.8180  190.011 7.8744  177.108 7.4115  137.618 2.8610 132.874 2.7889 4.743958       3.995394  
1 1 1 12  9  2  o 23.282  1.4878 5.4104  0.4878  5.8239  1.0482  5.0504  0.9125  24.109  2.1739 22.454  2.0320 1.655243       2.975674  
1 1 1 12  9  3  o 15.451  1.3283 2.3890  0.2891  2.4374  0.6132  2.3457  0.5470  15.598  1.9656 15.304  1.7872 0.2937145      2.656578  
1 1 1 12  9  4  o 26.918  1.1587 7.2749  0.4363  7.4855  0.8128  7.0307  0.9420  27.343  1.4863 26.493  1.7778 0.8505516      2.317304  
1 1 1 12  9  5  o 59.851  1.9599 35.798  1.6101  34.748  2.7974  37.222  3.7933  58.855  2.3765 60.846  3.1172 -1.990940      3.919776  
1 1 1 12  9  6  o 95.168  1.9219 90.065  2.2500  93.853  6.5278  88.073  3.4334  96.575  3.3796 93.761  1.8309 2.814034       3.843738  
1 1 1 12  9  7  o 103.437 1.3920 106.894 1.9950  110.033 4.5580  104.451 3.5479  104.758 2.1755 102.116 1.7372 2.642784       2.783996  
1 1 1 12  9  8  o 127.875 1.8960 164.192 3.3450  163.816 7.6652  164.484 5.9350  127.683 3.0016 128.067 2.3171 -0.3840714     3.791955  
1 1 1 12  9  9  f 114.291 2.3048 131.261 3.7161  126.120 7.0686  136.958 7.8351  111.959 3.1568 116.623 3.3591 -4.664063      4.609690  
1 1 1 12  9  10 o 43.947  1.2737 19.353  0.7914  19.343  1.5603  19.363  1.6059  43.937  1.7756 43.957  1.8267 -0.2037048E-01 2.547483  
1 1 1 12  9  11 o 29.142  1.2836 8.4799  0.5265  7.3240  0.9897  9.7937  1.1249  27.028  1.8310 31.256  1.7995 -4.227777      2.567254  
1 1 1 12  9  12 o 46.102  1.1915 21.120  0.7520  20.079  1.2921  22.569  1.7991  44.770  1.4431 47.435  1.8963 -2.665039      2.382975  
1 1 1 12  9  13 o 55.326  1.3444 30.672  1.0478  29.126  1.9684  32.432  2.2406  53.849  1.8277 56.803  1.9722 -2.953354      2.688887  
1 1 1 12  9  14 o 12.797  1.4218 1.6736  0.2485  1.3094  0.4696  2.0830  0.5279  11.207  2.1725 14.386  1.8348 -3.179052      2.843687  
1 1 1 12  9  15 o 41.992  1.6084 17.656  0.9376  19.837  2.1762  16.005  1.6474  44.196  2.4620 39.788  2.0702 4.408195       3.216722  
1 1 1 12  9  16 o 37.005  1.7671 14.073  0.9166  12.554  1.8879  15.506  1.7816  34.989  2.6980 39.022  2.2829 -4.033665      3.534174  
1 1 1 12  9  17 o 47.370  1.8024 23.233  1.1699  22.411  2.6925  23.864  2.0689  46.415  2.9005 48.324  2.1407 -1.908550      3.604874  
1 1 1 12  9  18 o 13.620  1.1740 1.8493  0.2202  2.2433  0.5325  1.5715  0.3755  14.806  1.7983 12.434  1.5099 2.371575       2.348100  
1 1 1 12  9  19 o 11.819  1.9213 1.6180  0.3600  2.5656  0.6387  0.3938  0.8251  15.671  2.0378 7.9676  3.2578 7.703689       3.842642  
1 1 1 12  9  20 o 19.186  2.1307 4.2637  0.5610  3.8602  1.1371  4.6567  1.1075  17.978  3.2843 20.393  2.7154 -2.414864      4.261448  
1 1 1 12  9  21 o 9.7741  4.0185 1.2825  1.2622  1.2825  1.2622  ?       ?       9.7741  4.0185 ?       ?      ?              ?         
1 1 1 12  10 0  o 79.936  2.2145 64.190  2.5004  60.099  4.9686  68.334  5.0334  77.362  3.2113 82.509  3.0502 -5.146736      4.428985  
1 1 1 12  10 1  o 52.473  1.6757 27.721  1.2345  25.464  2.5626  29.819  2.3822  50.394  2.5425 54.552  2.1834 -4.158306      3.351391  
1 1 1 12  10 2  o 120.636 1.9876 145.778 3.3748  141.183 6.3309  151.023 7.2274  118.626 2.6684 122.646 2.9465 -4.019981      3.975207  
1 1 1 12  10 3  o 58.242  1.4472 34.046  1.1896  36.082  2.3585  31.974  2.4002  60.007  1.9652 56.477  2.1249 3.529415       2.894320  
1 1 1 12  10 4  o 96.343  2.4613 93.208  3.3408  98.336  7.1349  88.692  6.2824  98.803  3.6107 93.882  3.3459 4.921349       4.922622  
1 1 1 12  10 5  o 23.191  1.3766 5.3665  0.4441  5.6073  1.0059  5.1762  0.7951  23.651  2.1265 22.732  1.7487 0.9181480      2.753202  
1 1 1 12  10 6  o 62.367  1.7969 39.038  1.5846  40.029  3.1886  38.059  3.1501  63.156  2.5244 61.579  2.5578 1.576408       3.593720  
1 1 1 12  10 7  o 63.800  1.5813 40.630  1.4198  44.249  3.0721  37.520  2.6397  66.424  2.3125 61.176  2.1574 5.247448       3.162655  
1 1 1 12  10 8  o 98.382  2.1595 97.416  2.9784  98.842  5.5635  95.773  6.4098  99.198  2.8042 97.566  3.2849 1.632553       4.319056  
1 1 1 12  10 9  o 46.530  1.5489 21.632  1.0112  20.625  1.8606  22.831  2.2149  45.357  2.0510 47.703  2.3215 -2.346054      3.097800  
1 1 1 12  10 10 o 63.421  1.5234 40.713  1.3321  43.412  2.4172  37.399  2.9675  65.811  1.8365 61.030  2.4311 4.780781       3.046796  
1 1 1 12  10 11 o 70.458  1.6381 49.634  1.5791  48.375  2.7291  51.363  3.7472  69.445  1.9650 71.471  2.6215 -2.026566      3.276186  
1 1 1 12  10 12 o 43.848  1.2361 19.304  0.7627  19.658  1.4521  18.912  1.6067  44.280  1.6396 43.416  1.8504 0.8638382      2.472292  
1 1 1 12  10 13 o 73.248  1.6848 53.914  1.7258  52.256  3.1481  55.927  3.8198  72.051  2.1846 74.446  2.5655 -2.395424      3.369601  
1 1 1 12  10 14 o 61.497  2.0971 38.870  1.7770  35.382  3.9441  41.729  3.2340  58.810  3.3532 64.183  2.5194 -5.372284      4.194211  
1 1 1 12  10 15 o 18.837  1.3611 3.5723  0.3582  3.7309  0.7977  3.4430  0.6500  19.199  2.0775 18.475  1.7592 0.7239914      2.722235  
1 1 1 12  10 16 o 19.300  1.4349 3.7747  0.3908  3.4434  0.7479  4.1374  0.8187  18.415  2.0307 20.186  2.0278 -1.771040      2.869768  
1 1 1 12  10 17 o 45.053  1.8803 20.881  1.1418  22.296  2.8254  19.922  1.9161  46.041  3.0683 44.064  2.1742 1.977108       3.760565  
1 1 1 12  10 18 o 9.6921  1.4897 0.9659  0.1696  1.0520  0.5425  0.9268  0.2466  9.8188  2.6860 9.5654  1.2892 0.2534170      2.979355  
1 1 1 12  10 19 o 13.456  1.3072 1.8554  0.2445  2.4358  0.5526  1.3945  0.4387  15.332  1.8020 11.580  1.8942 3.752430       2.614416  
1 1 1 12  10 20 o 13.306  2.1240 2.0383  0.3265  1.9594  0.4666  2.2223  1.0879  13.647  1.7095 12.966  3.8889 0.6811943      4.248095  
1 1 1 12  10 21 o 13.074  5.2938 3.8552  2.1553  3.8552  2.1553  ?       ?       13.074  5.2938 ?       ?      ?              ?         
1 1 1 12  11 0  o 106.721 2.6203 113.184 3.8544  104.136 6.6679  125.579 9.1349  101.801 3.2750 111.641 4.0912 -9.839828      5.240573  
1 1 1 12  11 1  o 74.255  1.8949 55.292  1.9851  54.397  3.7988  56.271  4.1579  73.636  2.5794 74.875  2.7766 -1.238525      3.789816  
1 1 1 12  11 2  o 98.960  2.0484 96.115  2.0824  103.473 7.7459  93.409  2.8481  101.327 3.8222 96.592  1.4743 4.735191       4.096702  
1 1 1 12  11 3  o 68.509  1.7644 47.236  1.7025  51.384  3.3691  42.999  3.4415  71.571  2.3537 65.447  2.6292 6.124168       3.528819  
1 1 1 12  11 4  o 67.490  1.9670 45.215  1.7895  42.862  2.9905  48.722  4.4559  65.375  2.2872 69.605  3.2008 -4.230515      3.934000  
1 1 1 12  11 5  o 29.702  1.4981 8.7942  0.6254  8.0540  1.1536  9.6705  1.3660  28.347  2.0348 31.056  2.1992 -2.708828      2.996140  
1 1 1 12  11 6  o 98.716  2.6946 98.113  3.7449  95.917  7.0542  100.598 7.9828  97.580  3.6146 99.852  3.9973 -2.272057      5.389225  
1 1 1 12  11 7  o 142.590 1.9005 204.358 3.8135  208.891 7.2712  199.359 8.0195  144.288 2.5197 140.893 2.8459 3.395309       3.801078  
1 1 1 12  11 8  o 41.636  1.2828 17.305  0.7487  18.213  1.6467  16.548  1.3728  42.628  1.9314 40.644  1.6888 1.984234       2.565657  
1 1 1 12  11 9  o 39.011  1.1502 15.246  0.6343  14.980  1.2823  15.508  1.2550  38.672  1.6579 39.350  1.5947 -0.6778221     2.300383  
1 1 1 12  11 10 o 57.178  1.5576 32.491  1.1727  31.368  1.9067  34.284  3.0463  55.948  1.7040 58.407  2.6078 -2.458946      3.115166  
1 1 1 12  11 11 o 50.066  1.2739 25.161  0.9002  26.235  1.7688  24.049  1.8332  51.160  1.7287 48.972  1.8716 2.188099       2.547851  
1 1 1 12  11 12 o 57.960  1.3948 33.597  1.1064  32.787  1.9141  34.706  2.6220  57.171  1.6740 58.749  2.2315 -1.578541      2.789607  
1 1 1 12  11 13 o 39.865  1.1054 16.024  0.6076  16.555  1.0882  15.352  1.3755  40.635  1.3390 39.095  1.7592 1.540306       2.210798  
1 1 1 12  11 14 o 22.377  1.1265 5.0279  0.3384  5.0008  0.5701  5.0675  0.8327  22.324  1.2769 22.429  1.8562 -0.1053543     2.253032  
1 1 1 12  11 15 o 25.537  1.3266 6.6094  0.4695  6.4484  1.0524  6.7391  0.8475  25.223  2.0862 25.851  1.6393 -0.6286507     2.653164  
1 1 1 12  11 16 o 10.981  1.1607 1.1697  0.1705  1.5037  0.4508  0.9666  0.2741  12.172  1.8518 9.7900  1.4000 2.382085       2.321431  
1 1 1 12  11 17 o 22.696  1.3340 5.3455  0.4057  4.8004  0.9593  5.7451  0.7030  21.582  2.2223 23.809  1.4764 -2.226465      2.668035  
1 1 1 12  11 18 o 46.612  3.0213 25.031  1.9887  23.144  3.8305  27.068  4.1358  44.782  4.2768 48.442  4.2688 -3.660027      6.042686  
1 1 1 12  11 19 o 17.644  1.4687 3.2338  0.3629  2.6521  0.6611  3.9418  0.8046  15.901  2.0789 19.387  2.0751 -3.486220      2.937313  
1 1 1 12  11 20 o 9.7021  2.0875 1.1040  0.2955  1.0281  0.4682  1.2338  0.8013  9.4247  2.4583 9.9795  3.3746 -0.5548143     4.175084  
1 1 1 12  11 21 o 6.2592  2.4815 0.3682  0.4615  0.3682  0.4615  ?       ?       6.2592  2.4815 ?       ?      ?              ?         
1 1 1 12  12 0  o 73.266  1.8793 53.847  1.9460  52.113  3.7874  55.678  4.0025  72.057  2.6280 74.475  2.6871 -2.417526      3.758611  
1 1 1 12  12 1  o 87.384  2.1584 76.780  2.6257  76.455  5.8390  77.045  4.7713  87.170  3.3492 87.597  2.7234 -0.4267044     4.316703  
1 1 1 12  12 2  o 86.609  1.9924 75.794  2.3340  72.695  5.5536  78.041  4.0260  85.007  3.2666 88.212  2.2820 -3.204842      3.984713  
1 1 1 12  12 3  o 50.267  1.4522 25.327  1.0262  25.311  2.1901  25.342  1.9309  50.244  2.1795 50.289  1.9197 -0.4482269E-01 2.904399  
1 1 1 12  12 4  o 60.940  1.7227 37.322  1.4744  38.266  2.7866  36.263  3.1311  61.774  2.2555 60.107  2.6046 1.666374       3.445421  
1 1 1 12  12 5  o 39.267  1.1713 15.500  0.6249  15.800  1.0819  15.090  1.4794  39.728  1.3616 38.806  1.9062 0.9224243      2.342571  
1 1 1 12  12 6  o 92.369  2.3843 86.360  3.0757  92.398  5.7937  79.526  6.5563  95.887  3.0211 88.850  3.6895 7.036560       4.768625  
1 1 1 12  12 7  o 38.075  1.3897 14.531  0.7463  14.452  1.5547  14.604  1.4353  37.972  2.0472 38.178  1.8798 -0.2064285     2.779329  
1 1 1 12  12 8  o 104.749 2.4263 109.420 3.5326  120.965 8.1369  100.562 6.2428  109.518 3.7149 99.980  3.1220 9.537903       4.852576  
1 1 1 12  12 9  o 86.801  2.3317 75.633  2.8545  69.097  5.4044  82.949  6.0499  82.845  3.2618 90.757  3.3330 -7.911629      4.663473  
1 1 1 12  12 10 o 36.110  1.1951 13.250  0.5744  14.031  0.9775  12.138  1.3928  37.434  1.3056 34.786  2.0020 2.648335       2.390127  
1 1 1 12  12 11 o 41.383  1.2670 17.116  0.7370  16.352  1.3690  18.007  1.5966  40.391  1.6947 42.375  1.8839 -1.984081      2.533963  
1 1 1 12  12 12 o 6.6933  1.5166 0.4365  0.1641  0.3561  0.3478  0.5083  0.3106  6.3333  2.2181 7.0534  2.0687 -0.7201271     3.033103  
1 1 1 12  12 13 o 14.593  1.2435 2.1247  0.2548  1.9056  0.4660  2.3890  0.5620  13.772  1.6918 15.414  1.8230 -1.642308      2.487021  
1 1 1 12  12 14 f 28.662  1.1385 8.3017  0.4440  8.0201  1.0443  8.5099  0.7724  28.211  1.8509 29.114  1.3264 -0.9031143     2.277084  
1 1 1 12  12 15 o 29.862  1.3878 9.0368  0.5772  8.9870  1.2802  9.0776  1.0513  29.749  2.1516 29.975  1.7536 -0.2264557     2.775690  
1 1 1 12  12 16 o 24.547  1.3240 6.1380  0.4580  5.5387  0.9140  6.7398  0.9180  23.325  1.9593 25.770  1.7812 -2.444742      2.647901  
1 1 1 12  12 17 o 39.671  1.8970 16.379  0.9743  16.911  2.5743  16.055  1.5675  39.780  3.2357 39.562  1.9811 0.2173805      3.794024  
1 1 1 12  12 18 f 8.4112  1.4729 0.7590  0.1674  0.7322  0.4282  0.7762  0.2748  8.2542  2.4314 8.5682  1.6630 -0.3139277     2.945709  
1 1 1 12  12 19 o 10.590  1.3866 1.2245  0.1987  1.5797  0.3906  0.8565  0.4046  12.375  1.5781 8.8046  2.2803 3.569974       2.773125  
1 1 1 12  12 20 o 7.4899  1.5507 0.6118  0.1698  0.4543  0.2863  0.8413  0.4171  6.4425  2.0077 8.5374  2.3638 -2.094896      3.101396  
1 1 1 12  12 21 o 12.849  5.4751 4.9169  2.4767  4.9169  2.4767  ?       ?       12.849  5.4751 ?       ?      ?              ?         
1 1 1 12  13 0  o 47.947  1.2241 23.034  0.8296  22.031  1.6501  24.048  1.6683  46.896  1.7593 48.998  1.7024 -2.102238      2.448161  
1 1 1 12  13 1  o 22.222  1.3500 4.9364  0.4228  4.7090  0.7968  5.1934  0.9006  21.680  1.8377 22.764  1.9781 -1.084372      2.699981  
1 1 1 12  13 2  o 55.033  1.4319 30.362  1.1136  30.745  2.1894  29.966  2.2663  55.389  1.9764 54.676  2.0724 0.7125244      2.863777  
1 1 1 12  13 3  f 38.613  1.1200 14.874  0.6095  16.592  1.2995  13.356  1.1478  40.705  1.5963 36.522  1.5714 4.182907       2.239944  
1 1 1 12  13 4  o 47.115  1.2807 22.066  0.8100  21.325  1.3519  23.172  2.0205  46.152  1.4646 48.078  2.1013 -1.926113      2.561334  
1 1 1 12  13 5  o 82.066  1.9601 67.636  2.2668  67.639  4.3247  67.632  4.7638  82.085  2.6343 82.047  2.9031 0.3750610E-01  3.920151  
1 1 1 12  13 6  o 44.183  1.3573 19.567  0.8413  19.463  1.8125  19.657  1.5700  44.067  2.0565 44.299  1.7721 -0.2320938     2.714693  
1 1 1 12  13 7  o 116.422 2.3418 136.415 3.5418  136.535 9.2718  136.341 5.7311  116.292 3.9864 116.553 2.4586 -0.2610779     4.683639  
1 1 1 12  13 8  o 48.672  1.5934 23.839  1.0850  24.732  2.0284  22.811  2.3329  49.669  2.0419 47.675  2.4466 1.994465       3.186779  
1 1 1 12  13 9  o 28.089  1.2933 7.8895  0.5119  7.5292  0.9647  8.2969  1.0907  27.409  1.7597 28.768  1.8958 -1.358328      2.586625  
1 1 1 12  13 10 o 46.835  1.2548 22.002  0.8065  22.072  1.4152  21.910  1.8751  46.938  1.5075 46.733  2.0062 0.2049675      2.509513  
1 1 1 12  13 11 o 82.970  1.9625 68.688  2.2175  65.327  3.7738  73.477  5.3768  80.618  2.3405 85.322  3.1509 -4.704231      3.925076  
1 1 1 12  13 12 o 35.807  1.0979 12.837  0.5549  12.077  1.0582  13.675  1.1666  34.697  1.5249 36.918  1.5800 -2.221176      2.195841  
1 1 1 12  13 13 o 48.131  1.4848 23.402  0.9990  23.803  1.8480  22.929  2.1743  48.619  1.9005 47.644  2.2818 0.9745865      2.969642  
1 1 1 12  13 14 f 28.869  1.0323 8.3670  0.4208  8.7859  0.8783  7.9816  0.8079  29.559  1.4857 28.179  1.4335 1.379974       2.064515  
1 1 1 12  13 15 o 22.872  1.2805 5.2113  0.4086  6.3721  0.9351  4.3104  0.7257  25.093  1.8633 20.651  1.7570 4.441458       2.561062  
1 1 1 12  13 16 o 30.342  1.3472 9.4112  0.5731  8.1642  1.1608  10.627  1.1318  28.306  2.0505 32.377  1.7478 -4.070942      2.694326  
1 1 1 12  13 17 o 18.143  1.1948 3.3555  0.3065  3.3916  0.6187  3.3200  0.6075  18.239  1.6963 18.047  1.6830 0.1910267      2.389548  
1 1 1 12  13 18 o 30.010  1.8726 9.6139  0.7934  9.6737  1.5411  9.5505  1.6354  30.173  2.5537 29.848  2.7397 0.3252125      3.745280  
1 1 1 12  13 19 o 16.103  1.2118 2.6840  0.2740  3.1697  0.6006  2.2767  0.5037  17.428  1.7229 14.777  1.7044 2.651043       2.423559  
1 1 1 12  13 20 o 10.967  1.3631 1.3126  0.2059  1.5461  0.4444  1.1110  0.3838  11.975  1.8557 9.9592  1.9971 2.015343       2.726232  
1 1 1 12  13 21 o 14.028  4.8124 4.0583  1.6298  4.0583  1.6298  ?       ?       14.028  4.8124 ?       ?      ?              ?         
1 1 1 12  14 0  o 103.193 1.9509 107.522 2.7187  103.512 6.5018  110.404 4.6724  101.456 3.2042 104.931 2.2264 -3.475159      3.901804  
1 1 1 12  14 1  o 165.336 2.3813 274.874 5.5611  281.115 11.520  269.051 10.750  167.125 3.4467 163.547 3.2866 3.577499       4.762507  
1 1 1 12  14 2  o 127.620 2.0061 163.638 3.6107  164.827 6.9439  162.349 7.5222  128.128 2.7097 127.112 2.9589 1.015846       4.012195  
1 1 1 12  14 3  o 75.560  2.0304 57.344  2.1572  57.139  4.0580  57.577  4.6051  75.437  2.6897 75.683  3.0424 -0.2454758     4.060842  
1 1 1 12  14 4  o 30.118  1.6158 9.1471  0.6823  9.9444  1.3152  8.2876  1.4178  31.496  2.0878 28.739  2.4667 2.757095       3.231652  
1 1 1 12  14 5  o 93.650  2.4072 88.756  3.0575  91.431  5.2997  85.107  7.2268  95.424  2.7769 91.877  3.9329 3.547302       4.814433  
1 1 1 12  14 6  o 57.566  1.4997 33.252  1.1951  33.467  2.1407  32.981  2.7057  57.794  1.8520 57.339  2.3594 0.4553375      2.999425  
1 1 1 12  14 7  o 13.976  1.3982 1.9527  0.2755  1.7330  0.5236  2.1967  0.5813  13.148  1.9912 14.804  1.9635 -1.655685      2.796434  
1 1 1 12  14 8  o 111.722 2.8366 126.052 4.4355  125.830 8.1898  126.315 9.6758  111.706 3.6658 111.738 4.3297 -0.3165436E-01 5.673116  
1 1 1 12  14 9  o 97.476  2.2018 95.816  3.0011  97.003  5.5493  94.419  6.5357  98.196  2.8256 96.756  3.3774 1.440025       4.403518  
1 1 1 12  14 10 o 59.914  1.2514 36.054  1.0418  36.635  1.8903  35.341  2.3207  60.469  1.5630 59.360  1.9548 1.108982       2.502844  
1 1 1 12  14 11 o 15.033  1.4405 2.2561  0.2978  2.1683  0.5180  2.3748  0.7005  14.700  1.7620 15.366  2.2794 -0.6659746     2.881030  
1 1 1 12  14 12 o 45.789  1.5123 20.538  0.8806  19.029  1.3637  23.289  2.4859  43.546  1.5659 48.031  2.5878 -4.484768      3.024640  
1 1 1 12  14 13 o 39.807  1.3754 15.962  0.7733  16.281  1.6017  15.664  1.4951  40.184  1.9930 39.430  1.8959 0.7539215      2.750703  
1 1 1 12  14 14 o 34.160  1.4802 11.800  0.7141  12.457  1.4899  11.194  1.3713  35.067  2.1244 33.254  2.0618 1.812656       2.960382  
1 1 1 12  14 15 o 12.165  1.3571 1.4896  0.2297  1.6015  0.5233  1.4020  0.4094  12.554  2.0842 11.775  1.7386 0.7795858      2.714103  
1 1 1 12  14 16 f 40.554  1.7230 17.001  0.9699  16.479  2.1533  17.429  1.7649  39.846  2.7020 41.261  2.1387 -1.414764      3.446014  
1 1 1 12  14 17 o 27.407  1.6441 7.7641  0.6332  7.0514  1.1660  8.6112  1.3859  26.078  2.2355 28.735  2.4115 -2.656832      3.288289  
1 1 1 12  14 18 f 13.786  1.3016 1.8681  0.2416  1.2394  0.3932  2.8699  0.6266  10.945  1.7962 16.627  1.8842 -5.681754      2.603188  
1 1 1 12  14 19 o 7.7976  1.4645 0.6711  0.1640  0.7199  0.3425  0.6262  0.3147  8.0584  2.1030 7.5368  2.0387 0.5215936      2.928929  
1 1 1 12  14 20 o 8.0432  1.5755 0.7393  0.1797  0.8043  0.4441  0.6951  0.3019  8.2457  2.4870 7.8407  1.9347 0.4049392      3.150917  
1 1 1 12  14 21 o 8.1036  3.3807 0.9231  0.9119  0.9231  0.9119  ?       ?       8.1036  3.3807 ?       ?      ?              ?         
1 1 1 12  15 0  o 197.351 2.6028 392.362 7.2583  393.198 14.876  391.567 14.174  197.522 3.7657 197.180 3.5941 0.3419189      5.205633  
1 1 1 12  15 1  o 54.638  1.5445 29.940  1.1929  30.434  2.3595  29.434  2.4126  55.097  2.1413 54.179  2.2265 0.9182091      3.089095  
1 1 1 12  15 2  o 85.169  1.4232 72.757  1.6248  72.416  3.9963  72.991  2.7381  84.965  2.3517 85.373  1.6036 -0.4073868     2.846421  
1 1 1 12  15 3  o 103.673 1.7784 106.414 2.4489  115.004 6.2989  100.951 4.0066  106.982 2.9439 100.363 1.9961 6.619270       3.556804  
1 1 1 12  15 4  o 90.762  1.8605 81.048  2.1457  88.934  6.0094  76.668  3.3374  94.049  3.1948 87.475  1.9076 6.573997       3.721004  
1 1 1 12  15 5  o 106.376 2.6401 114.141 3.9067  115.148 7.0962  112.908 8.6917  106.984 3.3165 105.768 4.1088 1.215797       5.280295  
1 1 1 12  15 6  o 70.249  1.9642 49.602  1.9455  49.149  4.0593  50.020  3.7361  69.925  2.9026 70.573  2.6470 -0.6479797     3.928310  
1 1 1 12  15 7  o 138.276 2.3939 192.770 4.6690  199.662 9.0923  185.496 9.5973  140.863 3.2273 135.689 3.5365 5.173584       4.787750  
1 1 1 12  15 8  o 102.158 1.9621 105.152 2.7072  103.647 6.5244  106.219 4.6272  101.437 3.2160 102.879 2.2489 -1.441582      3.924257  
1 1 1 12  15 9  o 53.570  1.4214 29.106  0.9675  30.012  1.5461  27.591  2.5856  54.739  1.4122 52.400  2.4672 2.338947       2.842775  
1 1 1 12  15 10 o 64.354  1.6179 41.358  1.4476  39.391  2.5807  43.871  3.2972  62.648  2.0596 66.059  2.4957 -3.411163      3.235813  
1 1 1 12  15 11 o 22.381  1.1969 5.0289  0.3787  4.8354  0.7553  5.2234  0.7594  21.948  1.7206 22.814  1.6643 -0.8661633     2.393779  
1 1 1 12  15 12 o 7.8356  1.5940 0.6302  0.1869  0.7377  0.3168  0.4755  0.4559  8.3975  1.9262 7.2736  2.5403 1.123833       3.187982  
1 1 1 12  15 13 o 20.214  1.0167 4.0700  0.2835  4.3770  0.6651  3.8421  0.4940  20.862  1.5941 19.567  1.2623 1.295887       2.033380  
1 1 1 12  15 14 o 25.844  1.1594 6.8480  0.4071  6.0064  0.9257  7.5088  0.7268  24.365  1.8996 27.324  1.3300 -2.958506      2.318882  
1 1 1 12  15 15 o 31.328  1.5603 10.034  0.6904  9.9249  1.4152  10.137  1.3482  31.141  2.2723 31.514  2.1390 -0.3729153     3.120670  
1 1 1 12  15 16 o 23.969  1.1352 5.8441  0.3777  5.7671  0.8449  5.9064  0.6831  23.783  1.7763 24.154  1.4141 -0.3704853     2.270417  
1 1 1 12  15 17 o 25.295  1.6276 6.6728  0.5817  7.0946  1.1981  6.2748  1.1307  26.074  2.2975 24.517  2.3060 1.556423       3.255152  
1 1 1 12  15 18 o 11.775  1.6223 1.5039  0.2592  1.5950  0.4688  1.3911  0.5797  12.384  1.8928 11.166  2.6353 1.218378       3.244617  
1 1 1 12  15 19 o 12.848  1.8423 1.8885  0.3290  2.2967  0.6744  1.4995  0.6425  14.458  2.3322 11.238  2.8526 3.220190       3.684643  
1 1 1 12  15 20 o 7.2770  1.5738 0.5803  0.1594  0.7521  0.4763  0.4939  0.2395  7.9220  2.6019 6.6321  1.7713 1.289881       3.147627  
1 1 1 12  16 0  o 63.444  1.7743 40.043  1.5701  36.841  2.8050  44.114  3.5662  60.605  2.3141 66.284  2.6901 -5.678497      3.548505  
1 1 1 12  16 1  o 55.609  1.6613 30.590  1.1703  29.449  1.8238  32.632  3.2664  54.224  1.6817 56.993  2.8656 -2.769073      3.322617  
1 1 1 12  16 2  o 32.584  1.4786 10.647  0.6786  10.558  1.4271  10.729  1.2940  32.449  2.1989 32.719  1.9774 -0.2700920     2.957246  
1 1 1 12  16 3  o 5.6624  1.5936 0.1217  0.1890  -0.0500 0.3229  0.3640  0.4556  4.4937  1.9471 6.8311  2.5234 -2.337477      3.187277  
1 1 1 12  16 4  o 67.415  1.6595 45.554  1.5808  42.736  3.0802  48.525  3.2473  65.273  2.3595 69.556  2.3343 -4.282829      3.319027  
1 1 1 12  16 5  o 114.074 1.9630 131.441 3.0752  125.571 7.0323  136.003 5.4651  111.722 3.1472 116.425 2.3471 -4.703255      3.926023  
1 1 1 12  16 6  o 99.312  2.6273 100.047 3.5083  102.812 5.9933  96.143  8.4614  101.127 2.9633 97.497  4.3393 3.630081       5.254563  
1 1 1 12  16 7  o 77.050  1.9535 59.679  2.1266  60.389  4.1673  58.939  4.3428  77.528  2.6876 76.572  2.8358 0.9563599      3.907031  
1 1 1 12  16 8  o 39.604  1.1689 15.593  0.6370  14.828  1.1064  16.633  1.5017  38.477  1.4378 40.731  1.8434 -2.253788      2.337821  
1 1 1 12  16 9  o 86.188  2.2189 74.873  2.7027  78.780  5.4503  71.031  5.3611  88.430  3.0817 83.946  3.1932 4.484566       4.437721  
1 1 1 12  16 10 o 60.400  1.5259 36.476  1.2830  34.886  2.2973  38.488  2.9057  58.945  1.9487 61.856  2.3488 -2.911709      3.051889  
1 1 1 12  16 11 o 38.643  1.1241 14.980  0.6132  14.847  1.1823  15.123  1.2739  38.469  1.5366 38.816  1.6410 -0.3472023     2.248124  
1 1 1 12  16 12 o 18.455  1.1533 3.3814  0.2976  2.8233  0.5345  4.0828  0.6717  16.760  1.5946 20.150  1.6667 -3.390076      2.306583  
1 1 1 12  16 13 o 20.256  1.1268 4.1259  0.3222  4.0274  0.6192  4.2326  0.6718  20.008  1.5474 20.504  1.6383 -0.4958458     2.253536  
1 1 1 12  16 14 o 28.497  1.3024 8.3189  0.4932  7.6877  1.2016  8.7584  0.8367  27.502  2.1846 29.493  1.4185 -1.990992      2.604737  
1 1 1 12  16 15 o 25.052  1.1878 6.3679  0.4184  6.1668  0.8817  6.5495  0.7961  24.654  1.7882 25.451  1.5639 -0.7966061     2.375618  
1 1 1 12  16 16 o 16.448  1.4081 2.7786  0.3247  2.8061  0.6066  2.7469  0.6988  16.568  1.8307 16.327  2.1401 0.2409306      2.816257  
1 1 1 12  16 17 o 11.185  1.5197 1.3342  0.2306  1.5501  0.5003  1.1497  0.4278  12.036  2.1565 10.334  2.1418 1.701207       3.039340  
1 1 1 12  16 18 o 17.780  1.6231 3.3732  0.4056  3.4688  0.7721  3.2674  0.8543  18.122  2.1304 17.439  2.4493 0.6826534      3.246178  
1 1 1 12  16 19 o 16.043  2.1432 2.9841  0.4659  4.2881  1.1401  2.0830  0.7879  19.050  2.9923 13.036  3.0691 6.014330       4.286461  
1 1 1 12  16 20 o 7.5654  2.9460 0.6704  0.6417  0.6704  0.6417  ?       ?       7.5654  2.9460 ?       ?      ?              ?         
1 1 1 12  17 0  o 73.487  1.8130 54.212  1.8786  54.577  3.6059  53.815  3.9216  73.757  2.4444 73.217  2.6780 0.5402832      3.625905  
1 1 1 12  17 1  o 38.061  1.5583 14.467  0.8347  13.518  1.5548  15.567  1.8024  36.722  2.1169 39.400  2.2873 -2.677162      3.116604  
1 1 1 12  17 2  o 50.919  1.3979 25.986  1.0063  26.542  2.0038  25.425  2.0216  51.468  1.9467 50.369  2.0068 1.098221       2.795849  
1 1 1 12  17 3  o 52.777  1.3849 27.911  1.0333  26.769  2.0408  29.082  2.0930  51.682  1.9743 53.871  1.9426 -2.189098      2.769794  
1 1 1 12  17 4  o 85.613  1.6570 73.511  1.9916  73.108  3.7166  73.976  4.2909  85.380  2.1765 85.846  2.4992 -0.4658813     3.314071  
1 1 1 12  17 5  o 58.592  1.4028 34.349  1.1481  35.106  2.5425  33.726  2.0933  59.167  2.1486 58.016  1.8040 1.150208       2.805530  
1 1 1 12  17 6  o 82.402  2.0105 68.132  2.3127  69.416  5.1287  67.077  4.2121  83.072  3.0869 81.733  2.5767 1.338959       4.021024  
1 1 1 12  17 7  o 133.337 2.3406 179.180 4.4117  181.119 9.0071  177.319 8.6468  134.028 3.3602 132.647 3.2594 1.381454       4.681245  
1 1 1 12  17 8  o 90.456  2.2784 82.197  2.5412  81.478  3.9034  83.538  7.2814  90.096  2.1663 90.816  4.0089 -0.7201462     4.556746  
1 1 1 12  17 9  o 25.511  1.2216 6.4227  0.4178  6.0001  0.6895  7.0722  1.0599  24.474  1.4087 26.548  1.9962 -2.073742      2.443215  
1 1 1 12  17 10 o 22.819  1.1757 5.2727  0.3744  5.9621  0.7249  4.5363  0.7744  24.383  1.4865 21.254  1.8218 3.129271       2.351306  
1 1 1 12  17 11 o 84.375  2.6009 73.021  2.7594  73.996  4.3492  71.328  7.5491  85.598  2.5405 83.152  4.5393 2.446091       5.201870  
1 1 1 12  17 12 o 24.074  1.3213 5.6771  0.4158  5.1549  0.6598  6.5669  1.1244  22.653  1.4562 25.494  2.2052 -2.840654      2.642644  
1 1 1 12  17 13 o 31.867  1.1875 10.214  0.5278  9.9662  0.9565  10.519  1.1778  31.461  1.5201 32.273  1.8248 -0.8122635     2.375039  
1 1 1 12  17 14 o 13.914  1.3913 1.9422  0.2620  2.0942  0.6460  1.8385  0.4407  14.336  2.2529 13.492  1.6330 0.8440895      2.782525  
1 1 1 12  17 15 o 21.267  1.1980 4.6009  0.3588  4.9406  0.7037  4.2475  0.7319  22.088  1.5930 20.446  1.7898 1.641520       2.396018  
1 1 1 12  17 16 o 17.143  1.1811 2.9969  0.2863  2.9793  0.5682  3.0147  0.5772  17.094  1.6619 17.192  1.6789 -0.9772301E-01 2.362288  
1 1 1 12  17 17 o 8.5195  1.5631 0.7871  0.1892  0.7483  0.3544  0.8315  0.4057  8.3076  2.1246 8.7315  2.2933 -0.4238920     3.126214  
1 1 1 12  17 18 o 12.294  1.4119 1.6244  0.2387  1.7375  0.4672  1.5062  0.4879  12.870  1.8152 11.718  2.1630 1.151452       2.823751  
1 1 1 12  17 19 o 7.3343  1.4226 0.5572  0.1553  0.2525  0.2576  1.0199  0.3911  5.1959  1.9000 9.4728  2.1180 -4.276943      2.845294  
1 1 1 12  17 20 o 5.2148  2.1546 0.1815  0.3649  0.1815  0.3649  ?       ?       5.2148  2.1546 ?       ?      ?              ?         
1 1 1 12  18 0  o 18.550  1.2280 3.4369  0.3209  3.9319  0.6790  2.9935  0.6083  19.813  1.7136 17.287  1.7594 2.525953       2.455969  
1 1 1 12  18 1  o 74.107  1.4674 54.997  1.5312  54.085  2.8905  56.025  3.2558  73.464  1.9673 74.751  2.1778 -1.287354      2.934806  
1 1 1 12  18 2  f 52.722  1.4158 27.860  1.0554  28.000  2.1355  27.723  2.0868  52.852  2.0203 52.592  1.9839 0.2602425      2.831548  
1 1 1 12  18 3  o 40.198  1.4173 16.216  0.7991  16.434  1.4950  15.965  1.7167  40.497  1.8459 39.900  2.1512 0.5970306      2.834634  
1 1 1 12  18 4  o 76.257  1.5681 58.316  1.6793  58.191  3.1426  58.460  3.6066  76.184  2.0625 76.330  2.3625 -0.1452179     3.136146  
1 1 1 12  18 5  o 37.386  1.2434 14.089  0.6495  15.120  1.2264  12.930  1.3806  38.854  1.5782 35.917  1.9220 2.937218       2.486876  
1 1 1 12  18 6  o 75.281  1.7846 56.922  1.8986  60.359  3.8649  53.602  3.7318  77.519  2.4928 73.043  2.5545 4.475761       3.569269  
1 1 1 12  18 7  o 122.789 1.5181 151.704 2.5275  148.994 6.0295  153.660 4.3517  121.770 2.4758 123.809 1.7574 -2.039238      3.036105  
1 1 1 12  18 8  o 20.688  1.2541 4.3076  0.3628  4.5062  0.6790  4.0797  0.7788  21.206  1.6010 20.169  1.9308 1.037552       2.508170  
1 1 1 12  18 9  o 6.1484  1.4353 0.3604  0.1440  0.3541  0.2651  0.3679  0.3151  6.0227  1.9395 6.2742  2.1163 -0.2515230     2.870628  
1 1 1 12  18 10 o 29.703  1.4098 8.9696  0.5770  9.7236  1.0534  8.0564  1.2758  31.121  1.6925 28.284  2.2553 2.836567       2.819696  
1 1 1 12  18 11 f 23.787  1.4617 5.6783  0.4896  5.0798  0.9152  6.3670  1.0529  22.448  2.0385 25.126  2.0954 -2.678053      2.923335  
1 1 1 12  18 12 o 25.823  1.1924 6.7097  0.4264  6.6797  0.7616  6.7478  0.9685  25.778  1.4773 25.868  1.8720 -0.9031105E-01 2.384736  
1 1 1 12  18 13 o 39.518  1.5296 15.883  0.8523  16.402  1.6528  15.330  1.7596  40.215  2.0550 38.821  2.2663 1.394512       3.059218  
1 1 1 12  18 14 o 40.041  1.5103 16.349  0.8536  15.636  1.6311  17.133  1.7908  39.146  2.0833 40.936  2.1873 -1.789951      3.020650  
1 1 1 12  18 15 o 28.828  1.6327 8.5912  0.6650  8.9527  1.3238  8.2264  1.3362  29.462  2.2467 28.193  2.3698 1.268566       3.265474  
1 1 1 12  18 16 o 9.0573  1.5003 0.8845  0.1890  0.8223  0.3905  0.9427  0.3662  8.7286  2.2286 9.3860  2.0091 -0.6573849     3.000557  
1 1 1 12  18 17 o 19.528  1.4645 3.9931  0.4012  3.9620  0.7470  4.0291  0.8665  19.511  1.9144 19.545  2.2167 -0.3424454E-01 2.928903  
1 1 1 12  18 18 o 4.6852  1.3675 0.0664  0.1523  0.1975  0.2829  -0.0864 0.3298  5.0797  1.9605 4.2907  1.9069 0.7890506      2.734948  
1 1 1 12  18 19 o 13.067  1.7120 1.9835  0.2963  1.9211  0.6987  2.0294  0.5144  12.476  2.8599 13.659  1.8829 -1.183596      3.424079  
1 1 1 12  18 20 o 6.8849  2.7631 0.5435  0.5798  0.5435  0.5798  ?       ?       6.8849  2.7631 ?       ?      ?              ?         
1 1 1 12  19 0  o 58.884  2.1398 34.856  1.7725  34.682  3.3414  35.054  3.7752  58.746  2.8439 59.022  3.1981 -0.2758179     4.279697  
1 1 1 12  19 1  o 8.3045  1.6140 0.7123  0.1948  0.6952  0.3680  0.7315  0.4140  8.1865  2.1998 8.4224  2.3624 -0.2359104     3.228062  
1 1 1 12  19 2  o 58.002  1.5964 33.746  1.3090  33.883  2.6615  33.613  2.5759  58.115  2.2898 57.888  2.2249 0.2270622      3.192702  
1 1 1 12  19 3  o 44.873  1.2290 20.156  0.7793  19.338  1.5123  21.025  1.6078  43.936  1.7210 45.810  1.7549 -1.874031      2.457919  
1 1 1 12  19 4  o 117.760 1.9802 138.971 3.2720  144.566 7.1368  134.234 6.0420  119.906 2.9760 115.615 2.6130 4.291588       3.960335  
1 1 1 12  19 5  o 11.846  1.3630 1.3972  0.2176  1.9877  0.5127  0.9619  0.3779  14.082  1.8204 9.6107  2.0292 4.471139       2.726077  
1 1 1 12  19 6  o 69.477  1.4539 48.552  1.3681  49.164  2.3508  47.698  3.2728  70.041  1.6781 68.914  2.3746 1.127533       2.907705  
1 1 1 12  19 7  o 63.637  1.5390 40.421  1.3208  39.394  2.2260  41.920  3.2477  62.688  1.7755 64.586  2.5143 -1.898102      3.077980  
1 1 1 12  19 8  o 75.203  1.9189 56.432  1.9769  53.411  3.3983  60.633  4.7266  72.890  2.3311 77.517  3.0487 -4.626526      3.837842  
1 1 1 12  19 9  o 22.024  1.3361 4.8184  0.4059  4.4613  0.7044  5.3041  0.9580  21.083  1.6704 22.965  2.0858 -1.882013      2.672253  
1 1 1 12  19 10 o 46.542  1.3319 21.887  0.8347  22.375  1.4258  21.198  2.0132  47.217  1.5098 45.867  2.1946 1.349892       2.663751  
1 1 1 12  19 11 o 36.743  1.5810 13.747  0.8097  14.917  1.5264  12.424  1.7244  38.462  1.9843 35.023  2.4618 3.439472       3.161905  
1 1 1 12  19 12 o 50.129  1.8556 25.560  1.3111  24.198  2.4709  27.101  2.7931  48.742  2.5347 51.516  2.7109 -2.773785      3.711249  
1 1 1 12  19 13 o 29.523  1.0797 8.7925  0.4503  8.9867  0.8850  8.5914  0.9167  29.862  1.4819 29.184  1.5706 0.6779842      2.159343  
1 1 1 12  19 14 f 21.992  1.4411 4.9001  0.4459  5.6047  0.9642  4.2939  0.8295  23.451  2.0558 20.533  2.0200 2.918043       2.882168  
1 1 1 12  19 15 o 12.497  1.1762 1.5734  0.2045  1.7634  0.4703  1.4272  0.3620  13.139  1.7897 11.854  1.5268 1.284976       2.352477  
1 1 1 12  19 16 o 13.473  1.4989 1.8827  0.2846  1.6788  0.5376  2.1121  0.6049  12.702  2.1164 14.245  2.1231 -1.543372      2.997787  
1 1 1 12  19 17 o 8.7997  1.6742 0.8580  0.2121  0.7440  0.4959  0.9432  0.3706  8.2869  2.6512 9.3125  2.0452 -1.025614      3.348392  
1 1 1 12  19 18 o 11.297  1.4532 1.3612  0.2040  1.2397  0.3174  1.5798  0.5712  10.909  1.4547 11.686  2.5162 -0.7762060     2.906439  
1 1 1 12  19 19 o 5.0266  1.3975 0.1736  0.1500  0.3535  0.3202  0.0151  0.2821  5.8473  2.1203 4.2058  1.8211 1.641490       2.794970  
1 1 1 12  20 0  o 32.335  1.4480 10.483  0.6620  10.682  1.3200  10.283  1.3280  32.643  2.0219 32.026  2.0733 0.6168404      2.895977  
1 1 1 12  20 1  o 113.052 2.5561 128.736 4.0757  130.562 8.5484  127.072 7.7896  113.783 3.7564 112.322 3.4676 1.461357       5.112216  
1 1 1 12  20 2  o 49.261  1.4443 24.323  0.9972  24.265  1.8495  24.392  2.1638  49.207  1.8793 49.316  2.1938 -0.1096306     2.888664  
1 1 1 12  20 3  o 78.469  1.9684 61.919  2.1603  61.504  4.7137  62.271  3.9881  78.192  3.0142 78.746  2.5323 -0.5542297     3.936717  
1 1 1 12  20 4  o 88.710  2.1966 80.104  2.5265  82.970  4.1307  75.591  6.5053  90.918  2.2717 86.501  3.7602 4.416481       4.393163  
1 1 1 12  20 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 12  20 6  o 34.192  1.0805 11.706  0.5217  11.513  1.0054  11.914  1.0842  33.901  1.4828 34.484  1.5720 -0.5829582     2.161038  
1 1 1 12  20 7  o 57.463  1.5275 32.852  1.1519  31.799  1.8666  34.548  3.0081  56.322  1.6571 58.605  2.5664 -2.283123      3.054925  
1 1 1 12  20 8  o 39.895  1.0769 16.159  0.5779  17.115  0.9987  14.847  1.3714  41.333  1.2081 38.458  1.7830 2.875431       2.153746  
1 1 1 12  20 9  o 62.434  1.5708 39.246  1.3423  39.211  2.3401  39.293  3.1478  62.464  1.8732 62.404  2.5221 0.5954742E-01  3.141631  
1 1 1 12  20 10 o 20.119  1.2970 4.0512  0.3652  3.7972  0.6629  4.3627  0.8132  19.430  1.7060 20.808  1.9540 -1.377867      2.593944  
1 1 1 12  20 11 o 31.380  1.2955 9.9864  0.5558  10.348  0.9798  9.5124  1.2842  32.078  1.5273 30.681  2.0929 1.397572       2.590914  
1 1 1 12  20 12 o 15.511  1.1185 2.4251  0.2448  2.6798  0.5041  2.1846  0.4759  16.305  1.5458 14.716  1.6170 1.588809       2.236972  
1 1 1 12  20 13 o 18.546  1.4356 3.4261  0.3257  3.2558  0.4914  3.7608  0.9656  17.969  1.3675 19.123  2.5247 -1.154161      2.871292  
1 1 1 12  20 14 o 7.0543  1.4245 0.4665  0.1575  0.8967  0.3803  0.1622  0.2689  9.1765  2.1140 4.9322  1.9098 4.244316       2.848907  
1 1 1 12  20 15 o 15.794  1.4156 2.5414  0.3122  2.0014  0.5656  3.2070  0.6970  13.935  2.0293 17.654  1.9742 -3.718792      2.831178  
1 1 1 12  20 16 o 13.197  1.2780 1.8002  0.2384  1.7881  0.4659  1.8129  0.4880  13.161  1.7701 13.234  1.8438 -0.7297421E-01 2.555978  
1 1 1 12  20 17 o 16.598  1.6999 2.9891  0.3978  3.0840  0.8388  2.9035  0.7567  16.796  2.4971 16.400  2.3071 0.3961239      3.399790  
1 1 1 12  20 18 o 13.715  2.0164 2.2882  0.3828  1.7918  0.8033  2.7401  0.7313  11.801  3.2847 15.629  2.3396 -3.828150      4.032711  
1 1 1 12  20 19 o 14.121  5.8027 6.2670  2.6306  6.2670  2.6306  ?       ?       14.121  5.8027 ?       ?      ?              ?         
1 1 1 12  21 0  o 47.193  1.3565 22.420  0.8937  23.435  1.6632  21.240  1.9315  48.364  1.7195 46.022  2.0984 2.341957       2.712930  
1 1 1 12  21 1  o 64.943  2.2630 42.513  2.0750  45.154  4.1410  39.860  4.1591  66.982  3.0911 62.904  3.3059 4.078217       4.525944  
1 1 1 12  21 2  o 22.394  1.3024 4.8098  0.3962  3.5709  0.6516  6.7322  1.0110  18.877  1.7259 25.911  1.9509 -7.034758      2.604805  
1 1 1 12  21 3  o 8.4931  1.6047 0.7498  0.1969  0.6908  0.4082  0.8049  0.3804  8.2042  2.3604 8.7820  2.1745 -0.5778284     3.209318  
1 1 1 12  21 4  o 52.377  1.2758 27.363  0.9406  30.517  2.0328  24.647  1.7506  55.169  1.8423 49.585  1.7653 5.583778       2.551547  
1 1 1 12  21 5  o 40.178  1.2353 16.181  0.7011  16.140  1.3626  16.223  1.4441  40.130  1.6977 40.227  1.7950 -0.9765625E-01 2.470671  
1 1 1 12  21 6  o 30.703  1.0308 9.3841  0.4428  8.7545  0.8017  10.161  0.9890  29.564  1.3558 31.843  1.5530 -2.278189      2.061553  
1 1 1 12  21 7  o 57.159  1.7654 32.938  1.2487  33.006  1.9302  32.812  3.5363  57.356  1.6826 56.962  3.1041 0.3936806      3.530811  
1 1 1 12  21 8  o 79.882  2.7869 65.137  2.5849  65.069  3.8170  65.278  8.0085  80.353  2.3751 79.411  5.0424 0.9414520      5.573783  
1 1 1 12  21 9  o 12.734  1.2228 1.5377  0.1992  1.2867  0.3039  2.0155  0.5784  11.325  1.3418 14.144  2.0447 -2.818791      2.445675  
1 1 1 12  21 10 o 23.302  1.2084 5.4607  0.3970  5.3776  0.7567  5.5525  0.8353  23.122  1.6363 23.483  1.7786 -0.3605919     2.416771  
1 1 1 12  21 11 o 11.307  1.3003 1.2996  0.1925  1.2443  0.3222  1.3818  0.4782  11.120  1.4487 11.495  2.1597 -0.3743601     2.600532  
1 1 1 12  21 12 f 19.466  1.4253 3.8720  0.3852  4.1352  0.7124  3.5621  0.8387  20.225  1.7611 18.708  2.2415 1.516474       2.850600  
1 1 1 12  21 13 o 14.604  1.0827 2.1120  0.2170  1.8591  0.3687  2.4738  0.5273  13.579  1.3575 15.628  1.6870 -2.049713      2.165333  
1 1 1 12  21 14 o 33.965  1.8074 11.920  0.8176  11.455  1.3522  12.631  2.0683  33.396  2.0245 34.534  2.9946 -1.137314      3.614721  
1 1 1 12  21 15 o 13.237  1.2108 1.7723  0.2217  1.5989  0.3855  2.0069  0.5217  12.517  1.5401 13.957  1.8688 -1.440020      2.421638  
1 1 1 12  21 16 o 6.3712  1.6792 0.3461  0.2007  0.2865  0.4732  0.3900  0.3485  6.3874  2.5190 6.3551  2.2211 0.3232908E-01  3.358327  
1 1 1 12  21 17 o 17.271  1.6484 3.2621  0.4024  3.1849  0.7841  3.3435  0.8265  17.084  2.2949 17.458  2.3670 -0.3736115     3.296830  
1 1 1 12  21 18 o 15.657  2.3305 3.0233  0.4673  2.5790  0.7349  3.7992  1.2834  14.979  2.4531 16.335  3.9633 -1.356000      4.661051  
1 1 1 12  21 19 o 13.888  3.5724 2.9502  0.9977  2.9502  0.9977  ?       ?       13.888  3.5724 ?       ?      ?              ?         
1 1 1 12  22 0  o 145.058 1.7165 211.652 2.8435  210.492 9.0291  212.185 4.1507  144.561 3.1230 145.556 1.4258 -0.9951019     3.433044  
1 1 1 12  22 1  o 39.852  1.2847 15.914  0.7115  15.857  1.2832  15.986  1.5970  39.782  1.6128 39.922  2.0002 -0.1396866     2.569419  
1 1 1 12  22 2  o 92.029  1.5999 84.533  1.8578  86.870  5.1572  83.216  2.9039  92.925  2.7749 91.133  1.5932 1.792442       3.199779  
1 1 1 12  22 3  o 28.979  1.1111 8.4112  0.4552  8.6793  0.9292  8.1537  0.8923  29.431  1.5786 28.527  1.5640 0.9045391      2.222140  
1 1 1 12  22 4  o 84.220  2.0979 71.029  2.4394  68.402  4.2838  74.503  5.6657  82.489  2.5966 85.951  3.2959 -3.462601      4.195846  
1 1 1 12  22 5  o 26.523  1.2544 7.1869  0.4449  7.8071  0.7703  6.3390  1.0531  27.917  1.3796 25.128  2.0954 2.789627       2.508764  
1 1 1 12  22 6  o 57.477  1.3892 33.255  1.0895  33.652  1.8963  32.717  2.5606  57.921  1.6370 57.033  2.2448 0.8880653      2.778306  
1 1 1 12  22 7  o 57.325  1.4425 33.445  1.1197  35.567  1.9596  30.617  2.6121  59.528  1.6460 55.122  2.3694 4.406075       2.885006  
1 1 1 12  22 8  o 6.9303  1.2355 0.4788  0.1215  0.2853  0.2085  0.7491  0.2912  5.3860  1.7187 8.4746  1.7752 -3.088597      2.470936  
1 1 1 12  22 9  o 34.145  1.5459 11.749  0.7243  11.590  1.2642  11.962  1.6958  33.922  1.8634 34.368  2.4671 -0.4459572     3.091779  
1 1 1 12  22 10 o 45.616  1.7350 20.522  1.0404  18.433  1.6591  24.037  2.7901  42.724  1.9417 48.508  2.8759 -5.783974      3.470022  
1 1 1 12  22 11 o 41.959  1.8477 18.047  1.0884  18.547  2.0576  17.485  2.3105  42.648  2.4123 41.270  2.7993 1.377747       3.695303  
1 1 1 12  22 12 o 13.604  1.0771 1.9400  0.1960  2.3978  0.3642  1.4066  0.4244  15.436  1.1798 11.773  1.8025 3.662675       2.154286  
1 1 1 12  22 13 f 9.0866  1.5008 0.8612  0.1802  0.7980  0.2947  0.9608  0.4637  8.7078  1.7540 9.4655  2.4358 -0.7576971     3.001558  
1 1 1 12  22 14 o 24.257  1.2623 5.9338  0.4219  5.3795  0.7273  6.6994  1.0045  22.987  1.5821 25.528  1.9675 -2.541838      2.524691  
1 1 1 12  22 15 o 26.596  2.0326 7.6455  0.7634  7.5070  1.5614  7.7780  1.4937  26.294  2.9692 26.898  2.7767 -0.6042194     4.065229  
1 1 1 12  22 16 o 20.236  1.9382 4.5386  0.5483  4.9693  1.0570  4.0744  1.1393  21.418  2.4675 19.054  2.9896 2.363998       3.876423  
1 1 1 12  22 17 o 5.3527  1.3457 0.2728  0.1302  0.1938  0.2748  0.3439  0.2473  4.9867  1.9308 5.7187  1.8749 -0.7319927     2.691312  
1 1 1 12  22 18 f 7.4369  1.5512 0.6481  0.1863  0.8966  0.3557  0.3748  0.3912  8.7687  2.0606 6.1051  2.3192 2.663658       3.102374  
1 1 1 12  23 0  o 24.362  1.2213 5.9199  0.4006  5.7896  0.6743  6.1108  0.9873  24.043  1.4023 24.681  2.0001 -0.6379261     2.442691  
1 1 1 12  23 1  o 42.140  1.6362 17.909  0.9611  18.666  1.7784  17.020  2.0914  43.131  2.0617 41.149  2.5413 1.981735       3.272390  
1 1 1 12  23 2  o 107.852 2.8580 117.745 4.2908  118.383 9.5713  117.228 7.7772  107.979 4.4320 107.725 3.6098 0.2539597      5.716043  
1 1 1 12  23 3  o 70.982  1.2442 50.703  1.2296  48.579  2.6971  52.483  2.2597  69.592  1.9378 72.373  1.5612 -2.781021      2.488440  
1 1 1 12  23 4  o 31.703  1.1110 10.224  0.4779  11.061  0.8452  9.1352  1.0996  33.231  1.2716 30.175  1.8221 3.056475       2.221950  
1 1 1 12  23 5  o 80.848  1.1718 65.529  1.3301  66.286  2.8693  64.875  2.4796  81.265  1.7654 80.431  1.5414 0.8341141      2.343618  
1 1 1 12  23 6  o 48.855  1.4853 24.019  1.0247  24.247  1.9940  23.778  2.1079  49.103  2.0305 48.607  2.1683 0.4960098      2.970576  
1 1 1 12  23 7  f 53.594  1.9122 29.262  1.3809  30.293  2.3740  27.829  3.3009  54.839  2.1645 52.348  3.1528 2.491196       3.824317  
1 1 1 12  23 8  o 75.084  3.3228 60.681  2.7797  63.821  4.0902  54.021  8.6759  79.348  2.5774 70.820  6.1253 8.528008       6.645506  
1 1 1 12  23 9  o 29.655  1.2915 8.8899  0.4999  8.9764  0.8162  8.7531  1.2901  29.894  1.3652 29.417  2.1928 0.4771309      2.583030  
1 1 1 12  23 10 o 23.172  1.2293 5.3498  0.3643  5.1459  0.5733  5.7053  0.9995  22.626  1.2669 23.717  2.1071 -1.090845      2.458626  
1 1 1 12  23 11 o 9.1717  1.6217 0.7889  0.1680  0.6500  0.2308  1.1601  0.6170  7.9000  1.5149 10.443  2.8678 -2.543383      3.243384  
1 1 1 12  23 12 o 12.440  1.3822 1.7410  0.2106  2.2903  0.3721  1.0247  0.4852  15.082  1.2336 9.7991  2.4740 5.282540       2.764477  
1 1 1 12  23 13 o 23.356  1.4876 5.6876  0.4787  6.3195  0.8869  4.9465  1.0403  24.878  1.7825 21.835  2.3822 3.043825       2.975213  
1 1 1 12  23 14 o 7.1602  1.4024 0.5337  0.1330  0.5660  0.1938  0.4632  0.4238  7.3504  1.3691 6.9701  2.4480 0.3802557      2.804819  
1 1 1 12  23 15 o 22.819  1.9106 5.6315  0.6164  5.8187  1.2379  5.4460  1.2276  23.220  2.6656 22.419  2.7379 0.8011055      3.821236  
1 1 1 12  23 16 o 7.6218  1.5888 0.6426  0.1848  0.5420  0.3856  0.7352  0.3547  7.1144  2.3411 8.1292  2.1487 -1.014756      3.177684  
1 1 1 12  23 17 o 12.040  1.6377 1.6581  0.2653  1.5386  0.4775  1.8076  0.5970  11.664  2.1259 12.416  2.4919 -0.7523909     3.275466  
1 1 1 12  23 18 o 6.5220  1.5507 0.4898  0.1699  0.5767  0.3506  0.4082  0.3295  6.9648  2.2294 6.0793  2.1560 0.8855062      3.101401  
1 1 1 12  24 0  o 87.849  2.1458 77.648  2.6117  78.763  5.9389  76.773  4.6616  88.335  3.3616 87.363  2.6680 0.9726486      4.291667  
1 1 1 12  24 1  o 121.213 2.1314 147.194 3.5432  154.484 8.3879  141.861 6.1345  123.668 3.3913 118.757 2.5828 4.909950       4.262845  
1 1 1 12  24 2  o 44.851  1.7533 20.152  1.1058  17.127  2.0742  23.607  2.3687  41.257  2.5138 48.445  2.4447 -7.188385      3.506521  
1 1 1 12  24 3  o 21.184  1.2254 4.5138  0.3579  4.5885  0.6373  4.4181  0.8164  21.394  1.4895 20.975  1.9461 0.4193001      2.450719  
1 1 1 12  24 4  o 47.557  1.2627 22.708  0.8403  22.702  1.5508  22.716  1.8342  47.566  1.6302 47.549  1.9287 0.1727295E-01  2.525347  
1 1 1 12  24 5  o 70.937  2.7525 50.851  2.5531  49.063  4.1226  53.760  6.7067  69.623  2.9606 72.251  4.6412 -2.627838      5.505098  
1 1 1 12  24 6  o 63.997  2.1212 41.968  1.7891  43.626  2.9883  39.494  4.4582  65.781  2.2714 62.213  3.5830 3.568531       4.242310  
1 1 1 12  24 7  o 27.958  1.2248 7.8876  0.4815  8.3129  0.9263  7.4274  1.0025  28.756  1.6107 27.159  1.8457 1.596954       2.449640  
1 1 1 12  24 8  o 67.193  2.6877 47.071  2.4623  49.700  4.3618  43.662  5.6539  69.717  3.1282 64.670  4.3714 5.047249       5.375381  
1 1 1 12  24 9  o 15.302  1.4254 2.3696  0.2858  2.3675  0.4674  2.3729  0.7358  15.333  1.5242 15.271  2.4092 0.6212521E-01  2.850897  
1 1 1 12  24 10 o 31.322  1.4782 9.8518  0.5711  9.5975  0.8736  10.332  1.6495  30.872  1.4149 31.772  2.5958 -0.8998165     2.956394  
1 1 1 12  24 11 o 16.199  1.4563 2.4911  0.2793  2.1497  0.4024  3.2664  0.9135  14.597  1.3782 17.801  2.5658 -3.203861      2.912529  
1 1 1 12  24 12 o 6.4239  1.2523 0.4294  0.1135  0.4395  0.1871  0.4138  0.2888  6.4602  1.4792 6.3875  2.0212 0.7268429E-01  2.504645  
1 1 1 12  24 13 o 7.2885  1.4152 0.5630  0.1472  0.6168  0.2415  0.4790  0.3770  7.6370  1.6290 6.9400  2.3147 0.6969776      2.830439  
1 1 1 12  24 14 o 20.896  1.5566 4.5622  0.4424  4.5087  0.7623  4.6362  1.0543  20.898  1.8238 20.894  2.5231 0.4066467E-02  3.113272  
1 1 1 12  24 15 o 18.287  1.6338 3.6014  0.4167  4.2902  0.8406  2.9243  0.8263  20.144  2.0864 16.430  2.5146 3.713135       3.267503  
1 1 1 12  24 16 f 12.211  1.8729 1.7442  0.3134  1.7431  0.6001  1.7454  0.6559  12.283  2.5292 12.139  2.7629 0.1447134      3.745755  
1 1 1 12  24 17 o 10.784  1.4979 1.2671  0.2203  0.6581  0.3651  2.1936  0.5554  7.4959  2.2539 14.072  1.9735 -6.576375      2.995760  
1 1 1 12  24 18 o 7.4936  2.3584 0.7182  0.3937  0.7182  0.3937  ?       ?       7.4936  2.3584 ?       ?      ?              ?         
1 1 1 12  25 0  o 49.857  1.6193 24.877  1.1269  26.406  2.5295  23.648  2.0324  51.207  2.4698 48.508  2.0949 2.699821       3.238653  
1 1 1 12  25 1  o 50.840  1.7799 26.042  1.2797  26.444  2.5765  25.646  2.5424  51.230  2.5146 50.450  2.5198 0.7800941      3.559828  
1 1 1 12  25 2  o 39.880  1.3984 16.023  0.7832  16.613  1.4874  15.366  1.6544  40.672  1.8285 39.088  2.1163 1.584801       2.796779  
1 1 1 12  25 3  o 17.257  1.0589 2.9781  0.2577  2.7268  0.4879  3.2595  0.5463  16.488  1.4795 18.026  1.5153 -1.537495      2.117825  
1 1 1 12  25 4  o 26.090  1.2784 6.8518  0.4480  6.9101  0.7588  6.7678  1.0938  26.248  1.4454 25.933  2.1090 0.3149490      2.556755  
1 1 1 12  25 5  o 63.600  2.2347 41.145  2.0099  40.889  4.0257  41.400  4.0140  63.397  3.1750 63.802  3.1457 -0.4052010     4.469437  
1 1 1 12  25 6  o 55.167  2.0916 31.043  1.6270  33.141  3.2130  28.891  3.2958  57.105  2.8133 53.228  3.0959 3.877182       4.183219  
1 1 1 12  25 7  o 25.676  1.2326 6.6201  0.4233  6.5430  0.7079  6.7349  1.0528  25.523  1.3868 25.829  2.0381 -0.3059006     2.465171  
1 1 1 12  25 8  o 32.452  1.7962 10.848  0.7272  11.160  1.1441  10.302  1.9958  33.264  1.7197 31.639  3.1540 1.624331       3.592368  
1 1 1 12  25 9  o 35.080  2.2066 12.684  0.8773  12.633  1.2767  12.795  2.8037  35.346  1.8061 34.814  4.0267 0.5322762      4.413194  
1 1 1 12  25 10 o 12.247  1.5916 1.4528  0.2246  1.2462  0.3234  1.9218  0.7344  11.110  1.4556 13.384  2.8308 -2.273823      3.183150  
1 1 1 12  25 11 o 18.915  1.8452 3.6336  0.4406  3.4462  0.6839  3.9731  1.2390  18.401  1.8582 19.430  3.1883 -1.028990      3.690314  
1 1 1 12  25 12 o 25.783  1.5778 6.8851  0.5347  6.9396  0.8821  6.8011  1.3577  26.092  1.6903 25.474  2.6648 0.6182976      3.155680  
1 1 1 12  25 13 f 9.8569  1.4422 0.9865  0.1822  0.7773  0.2883  1.3455  0.4949  8.5558  1.7454 11.158  2.2965 -2.602242      2.884474  
1 1 1 12  25 14 o 12.965  1.3688 1.7990  0.2373  2.3303  0.4839  1.2879  0.4655  15.050  1.6075 10.881  2.2160 4.169125       2.737685  
1 1 1 12  25 15 o 16.052  1.6299 2.8973  0.3050  3.1039  0.4787  2.5344  0.8405  17.357  1.3789 14.747  2.9539 2.609047       3.259896  
1 1 1 12  25 16 o 16.246  1.9511 3.0806  0.4293  3.5989  1.0059  2.6947  0.7489  17.097  3.0515 15.395  2.4321 1.701998       3.902138  
1 1 1 12  25 17 o 10.228  1.8669 1.3241  0.2707  1.2420  0.5066  1.4185  0.5815  9.9647  2.5350 10.491  2.7412 -0.5258970     3.733735  
1 1 1 12  26 0  o 34.162  1.3470 11.670  0.6346  11.284  1.1127  12.183  1.4769  33.528  1.6594 34.796  2.1222 -1.268028      2.693939  
1 1 1 12  26 1  o 97.939  1.9460 97.231  2.6712  101.218 5.0384  92.732  5.6855  100.166 2.5150 95.711  2.9702 4.455650       3.891934  
1 1 1 12  26 2  o 51.065  2.2632 25.729  1.4657  23.784  2.2641  29.298  4.1562  48.580  2.3302 53.551  3.8806 -4.971039      4.526490  
1 1 1 12  26 3  o 26.853  1.3741 7.2211  0.5173  6.8262  0.9471  7.6963  1.1399  26.058  1.8174 27.648  2.0615 -1.589937      2.748205  
1 1 1 12  26 4  o 13.820  1.3063 1.8746  0.2472  1.6049  0.4161  2.2691  0.6087  12.635  1.6467 15.004  2.0284 -2.368373      2.612622  
1 1 1 12  26 5  o 5.8554  1.2573 0.3403  0.1138  0.4137  0.1857  0.2243  0.2937  6.2911  1.4959 5.4198  2.0213 0.8712592      2.514652  
1 1 1 12  26 6  o 75.258  4.3525 61.669  4.0592  61.905  6.3491  61.252  11.255  77.160  4.1143 73.355  7.6714 3.804390       8.705074  
1 1 1 12  26 7  o 25.171  1.4523 6.4707  0.4712  6.6521  0.7638  6.1786  1.2297  25.709  1.4855 24.633  2.4960 1.075653       2.904579  
1 1 1 12  26 8  f 20.623  1.7315 4.2861  0.4642  4.1114  0.7433  4.5766  1.2363  20.160  1.8434 21.086  2.9315 -0.9259415     3.462960  
1 1 1 12  26 9  o 16.931  1.4051 2.8803  0.3036  2.7846  0.4778  3.0471  0.8329  16.615  1.4378 17.247  2.4146 -0.6315746     2.810236  
1 1 1 12  26 10 o 24.488  1.9957 6.4288  0.5480  6.8111  0.8108  5.6313  1.6914  25.952  1.5620 23.024  3.6731 2.928251       3.991408  
1 1 1 12  26 11 o 37.179  2.0012 14.666  1.0184  15.509  1.8219  13.598  2.3089  38.685  2.3548 35.673  3.2363 3.012760       4.002355  
1 1 1 12  26 12 o 24.297  1.4127 6.0946  0.4771  6.1190  0.8646  6.0644  1.0644  24.433  1.7694 24.162  2.2027 0.2709064      2.825349  
1 1 1 12  26 13 o 27.636  1.7915 8.1571  0.6933  8.3322  1.2968  7.9561  1.4895  28.102  2.3074 27.170  2.7411 0.9317245      3.582961  
1 1 1 12  26 14 o 22.431  1.9453 5.5959  0.5824  5.8143  0.9989  5.2906  1.3969  23.384  2.1358 21.478  3.2519 1.905241       3.890584  
1 1 1 12  26 15 o 19.246  1.5819 4.1004  0.4119  4.2897  0.7222  3.8491  0.9587  20.076  1.7988 18.417  2.6026 1.658230       3.163727  
1 1 1 12  26 16 o 16.175  2.3146 3.3445  0.4988  4.1927  1.1964  2.7379  0.8555  17.646  3.5146 14.705  3.0128 2.941336       4.629146  
1 1 1 12  26 17 o 8.2958  1.7217 0.8772  0.2135  1.0367  0.4735  0.7463  0.3889  8.9005  2.5365 7.6910  2.3288 1.209476       3.443399  
1 1 1 12  27 0  o 39.578  2.5840 15.994  1.4437  17.372  3.0163  14.729  2.7692  41.208  3.6598 37.947  3.6488 3.260963       5.167931  
1 1 1 12  27 1  o 37.969  1.7919 13.604  0.8968  9.9986  1.3982  20.054  2.5010  31.478  2.2209 44.459  2.8127 -12.98134      3.583796  
1 1 1 12  27 2  o 48.582  2.9459 22.777  1.7863  18.849  2.6620  30.789  5.4301  43.009  3.0946 54.154  5.0136 -11.14475      5.891751  
1 1 1 12  27 3  o 19.310  1.9340 3.7580  0.7469  3.7580  0.7469  ?       ?       19.310  1.9340 ?       ?      ?              ?         
1 1 1 12  27 4  o 19.476  1.2308 3.6952  0.3221  3.1755  0.5244  4.5224  0.8347  17.777  1.4749 21.175  1.9708 -3.397997      2.461582  
1 1 1 12  27 5  o 47.925  2.4201 22.959  1.5332  20.464  2.4601  27.085  4.0694  44.815  2.7447 51.035  3.9868 -6.219597      4.840261  
1 1 1 12  27 6  o 55.656  2.6133 31.449  1.8646  29.045  2.9175  35.706  5.1668  53.288  2.7375 58.025  4.4522 -4.737236      5.226502  
1 1 1 12  27 7  o 42.968  2.2431 18.947  1.2168  18.539  1.9060  19.667  3.3655  42.695  2.2321 43.241  3.8916 -0.5457916     4.486279  
1 1 1 12  27 8  o 50.815  3.8371 28.313  2.2172  27.340  3.2351  30.431  7.0473  51.258  3.1556 50.371  6.9954 0.8873978      7.674231  
1 1 1 12  27 9  o 35.901  2.0235 13.236  0.9111  12.902  1.4172  13.837  2.5512  35.603  1.9903 36.199  3.5238 -0.5959244     4.047049  
1 1 1 12  27 10 o 38.912  2.6716 16.229  1.1833  15.774  1.7252  17.224  3.7675  39.120  2.2050 38.704  4.8671 0.4157600      5.343296  
1 1 1 12  27 11 f 34.437  2.0052 12.652  0.9442  13.292  1.6824  11.833  2.1519  35.737  2.3538 33.136  3.2471 2.600315       4.010494  
1 1 1 12  27 12 o 18.390  1.2342 3.5032  0.3141  3.7190  0.5752  3.2435  0.6919  19.084  1.5071 17.697  1.9549 1.386745       2.468386  
1 1 1 12  27 13 o 16.534  1.1622 2.8288  0.2698  3.0172  0.5189  2.6248  0.5618  17.147  1.5132 15.921  1.7644 1.226733       2.324403  
1 1 1 12  27 14 o 5.5362  1.4091 0.2860  0.1388  0.2951  0.2427  0.2738  0.3244  5.4395  1.8574 5.6329  2.1195 -0.1934152     2.818168  
1 1 1 12  27 15 o 9.8884  1.6252 1.0767  0.1936  0.9985  0.2818  1.2482  0.6181  9.7554  1.4444 10.021  2.9118 -0.2660418     3.250349  
1 1 1 12  27 16 o 5.6479  1.2868 0.3243  0.1013  0.2458  0.1481  0.4943  0.3208  4.7593  1.4365 6.5366  2.1353 -1.777357      2.573560  
1 1 1 12  28 0  o 24.439  2.5346 6.2491  0.8103  6.4126  1.3880  6.0199  1.9466  25.121  2.7628 23.758  4.2502 1.363134       5.069255  
1 1 1 12  28 1  o 59.612  5.3528 41.186  3.7478  35.402  10.053  44.623  5.9755  53.884  9.6800 65.340  4.5727 -11.45615      10.70566  
1 1 1 12  28 2  o 53.558  4.1391 31.152  2.9207  29.416  7.2103  32.334  4.9094  51.462  7.0054 55.654  4.4106 -4.192135      8.278261  
1 1 1 12  28 3  o 53.652  2.8757 29.841  2.1744  26.911  4.0901  33.167  4.6424  50.875  4.0198 56.429  4.1135 -5.553841      5.751454  
1 1 1 12  28 4  o 10.483  1.1416 1.0541  0.1374  0.9239  0.1985  1.3467  0.4461  9.5974  1.0341 11.369  2.0356 -1.771813      2.283234  
1 1 1 12  28 5  f 33.716  1.7387 10.761  0.7351  8.7508  1.0961  14.857  2.2325  29.416  1.8630 38.016  2.9362 -8.599556      3.477368  
1 1 1 12  28 6  o 11.345  1.3391 1.2788  0.1792  1.1784  0.2672  1.4833  0.5441  10.827  1.2338 11.863  2.3770 -1.036491      2.678119  
1 1 1 12  28 7  o 11.979  1.0571 1.4055  0.1701  1.2245  0.2776  1.6920  0.4393  11.029  1.2586 12.929  1.6987 -1.900146      2.114208  
1 1 1 12  28 8  o 15.300  1.3818 2.3347  0.2586  2.2313  0.3907  2.5369  0.7646  14.880  1.3128 15.720  2.4318 -0.8399210     2.763583  
1 1 1 12  28 9  o 19.677  1.9114 4.0116  0.3257  3.9362  0.4260  4.2563  1.3835  19.769  1.0774 19.584  3.6678 0.1853046      3.822758  
1 1 1 12  28 10 o 18.445  1.5607 3.3997  0.3275  3.2014  0.4699  3.8558  1.0806  17.784  1.3212 19.106  2.8281 -1.321991      3.121484  
1 1 1 12  28 11 o 26.348  1.4287 7.2445  0.5121  7.5403  0.8987  6.8527  1.1905  27.129  1.6564 25.566  2.3283 1.562946       2.857390  
1 1 1 12  28 12 f 22.719  1.9037 5.6327  0.5755  5.9195  0.9851  5.2296  1.3843  23.768  2.0724 21.670  3.1939 2.097918       3.807333  
1 1 1 12  28 13 o 10.123  0.9485 1.0463  0.1315  1.0083  0.2276  1.0984  0.3118  9.9432  1.1443 10.304  1.5130 -0.3605309     1.896990  
1 1 1 12  28 14 o 21.912  2.0740 5.4152  0.5694  4.7407  0.8702  6.6918  1.6472  20.848  2.0870 22.975  3.5848 -2.127245      4.147999  
1 1 1 12  28 15 o 7.1228  1.3362 0.5820  0.1380  0.6605  0.2585  0.4921  0.2960  7.6734  1.7263 6.5722  2.0401 1.101254       2.672446  
1 1 1 12  28 16 o 8.4283  1.4746 0.8763  0.1735  0.9803  0.2774  0.7025  0.4633  9.4929  1.4609 7.3637  2.5619 2.129250       2.949198  
1 1 1 12  29 0  o 34.699  2.4826 12.453  1.2056  12.101  2.5985  12.757  2.2490  34.147  3.8048 35.251  3.1900 -1.103893      4.965168  
1 1 1 12  29 1  o 15.868  1.3596 2.5406  0.3047  2.4486  0.5854  2.6404  0.6352  15.573  1.8796 16.164  1.9650 -0.5910158     2.719237  
1 1 1 12  29 2  o 41.654  3.2701 18.659  1.8785  16.245  4.0535  20.743  3.5007  38.769  5.2278 44.539  3.9300 -5.769920      6.540177  
1 1 1 12  29 3  o 19.042  1.9418 3.6955  0.5188  3.4614  0.9518  3.9761  1.1404  18.408  2.5854 19.676  2.8980 -1.268269      3.883682  
1 1 1 12  29 4  o 18.763  2.1734 3.6110  0.5569  4.4446  1.3006  2.9867  0.9740  20.737  3.1359 16.788  3.0100 3.949614       4.346731  
1 1 1 12  29 5  o 41.674  3.1072 18.480  1.6876  18.949  4.3813  18.186  2.7450  41.503  5.2784 41.844  3.2800 -0.3417282     6.214437  
1 1 1 12  29 6  o 13.279  1.3081 1.3978  0.1649  1.0385  0.2084  2.7585  0.7891  10.166  1.0250 16.392  2.4070 -6.226023      2.616163  
1 1 1 12  29 7  o 28.603  1.7533 7.8989  0.6033  6.8762  0.8810  10.121  1.9140  26.054  1.6907 31.151  3.0720 -5.097746      3.506551  
1 1 1 12  29 8  o 18.672  1.8062 3.3624  0.3717  2.9749  0.5163  4.3588  1.3273  17.128  1.5072 20.215  3.2829 -3.087259      3.612320  
1 1 1 12  29 9  o 26.874  2.0235 7.7025  0.6761  7.9104  1.0652  7.3411  1.8514  27.774  1.9176 25.975  3.5638 1.798841       4.046916  
1 1 1 12  29 10 o 11.909  1.2136 1.4254  0.1921  1.3132  0.3127  1.6041  0.4980  11.367  1.3754 12.451  1.9999 -1.084709      2.427187  
1 1 1 12  29 11 o 15.930  1.3021 2.6220  0.2745  2.5897  0.4538  2.6715  0.6949  15.919  1.4254 15.941  2.1796 -0.2199841E-01 2.604270  
1 1 1 12  29 12 o 9.3941  1.4167 0.9799  0.1602  1.0588  0.2413  0.8239  0.4770  10.192  1.1836 8.5965  2.5743 1.595311       2.833390  
1 1 1 12  29 13 o 9.5186  1.5107 0.9944  0.1821  0.9813  0.2807  1.0186  0.5186  9.7147  1.4445 9.3224  2.6536 0.3923159      3.021312  
1 1 1 12  29 14 o 15.578  1.9153 2.8993  0.4061  3.1032  0.7693  2.6713  0.8603  16.548  2.3245 14.608  3.0446 1.939893       3.830538  
1 1 1 12  29 15 o 5.3811  1.4053 0.2633  0.1141  0.1815  0.1591  0.4707  0.4033  4.2758  1.5001 6.4863  2.3768 -2.210461      2.810601  
1 1 1 12  30 0  o 30.232  2.3059 9.5220  0.9671  8.8856  2.1188  10.056  1.7790  29.173  3.6314 31.292  2.8427 -2.119215      4.611728  
1 1 1 12  30 1  o 15.454  1.6322 2.4092  0.3501  2.2366  0.6178  2.6350  0.8080  14.847  2.0807 16.061  2.5154 -1.214643      3.264480  
1 1 1 12  30 2  o 20.267  2.2148 4.2108  0.6253  4.6235  1.4245  3.8879  1.1147  21.091  3.3771 19.444  2.8664 1.647076       4.429557  
1 1 1 12  30 3  o 29.213  2.0381 8.7743  0.8391  9.0900  1.7794  8.4926  1.5880  29.675  2.9982 28.751  2.7616 0.9236202      4.076169  
1 1 1 12  30 4  o 15.546  1.5440 2.3355  0.3203  1.8018  0.5100  3.2367  0.8612  13.320  1.9144 17.771  2.4229 -4.451195      3.087921  
1 1 1 12  30 5  o 11.978  1.9402 1.5396  0.2967  1.6478  0.4573  1.3397  0.8451  12.742  1.7946 11.214  3.4405 1.527535       3.880412  
1 1 1 12  30 6  o 16.326  2.1742 2.8008  0.4580  2.6637  0.7461  3.0187  1.1859  16.110  2.3157 16.542  3.6806 -0.4317799     4.348499  
1 1 1 12  30 7  o 9.5735  1.7594 0.5744  0.1034  0.4106  0.1172  1.8082  0.8825  6.3910  0.9166 12.756  3.3973 -6.364974      3.518801  
1 1 1 12  30 8  o 34.065  2.6079 10.064  0.9930  5.7529  1.3306  22.743  3.9130  23.332  2.8515 44.798  4.3674 -21.46630      5.215866  
1 1 1 12  30 9  f 33.721  2.8633 12.467  1.1315  11.494  1.6627  14.540  3.5412  33.016  2.5180 34.425  5.1433 -1.408733      5.726589  
1 1 1 12  30 10 o 25.377  1.7621 6.7531  0.5925  6.3455  0.9686  7.3953  1.5260  24.700  1.9607 26.054  2.9284 -1.354235      3.524173  
1 1 1 12  30 11 o 18.804  1.5254 3.7201  0.3609  3.6669  0.5662  3.8135  0.9949  18.886  1.4991 18.722  2.6571 0.1649017      3.050784  
1 1 1 12  30 12 o 10.992  1.4761 1.3871  0.1897  1.5406  0.2911  1.1003  0.5442  12.264  1.1869 9.7201  2.7030 2.543604       2.952134  
1 1 1 12  30 13 o 6.4288  1.2162 0.4633  0.1184  0.6087  0.2024  0.2582  0.2853  7.5273  1.3966 5.3302  1.9914 2.197070       2.432313  
1 1 1 12  30 14 o 18.494  2.8526 5.2013  0.6710  5.0421  1.0536  5.4807  1.8479  20.387  2.5841 16.601  5.0864 3.785652       5.705143  
1 1 1 12  31 0  o 26.737  2.0710 7.3638  0.7791  7.8241  1.6807  6.9661  1.4523  27.474  3.0588 26.000  2.7928 1.473816       4.141948  
1 1 1 12  31 1  o 6.0718  1.7148 0.1986  0.2164  0.2382  0.3655  0.1412  0.5306  5.8259  2.2333 6.3178  2.6028 -0.4918523     3.429603  
1 1 1 12  31 2  f 29.891  2.5585 9.5224  1.0367  9.1334  2.4354  9.8107  1.8051  29.066  4.1893 30.716  2.9384 -1.649168      5.117064  
1 1 1 12  31 3  o 31.911  2.7875 10.860  1.2283  10.455  2.1660  11.390  2.8376  31.483  3.4399 32.339  4.3872 -0.8561134     5.574965  
1 1 1 12  31 4  f 27.438  2.1539 7.8685  0.8303  8.1633  1.5836  7.5435  1.7457  28.060  2.8218 26.817  3.2549 1.243044       4.307741  
1 1 1 12  31 5  o 32.987  3.1898 12.545  1.2847  10.682  3.2512  13.762  2.1240  29.766  5.6653 36.208  2.9331 -6.441730      6.379584  
1 1 1 12  31 6  o 14.124  2.2680 1.7684  0.3806  0.8185  0.5291  4.2049  1.3570  8.8097  2.7261 19.438  3.6254 -10.62827      4.536040  
1 1 1 12  31 7  o 9.4372  2.0277 0.9277  0.2969  0.6251  0.5358  1.3037  0.6657  7.9855  2.7574 10.889  2.9738 -2.903388      4.055471  
1 1 1 12  31 8  o 28.048  3.7546 9.9166  1.4363  9.0779  3.0763  10.651  2.6943  25.976  6.0319 30.120  4.4726 -4.144117      7.509167  
1 1 1 12  31 9  o 15.922  1.9009 2.3540  0.2918  1.9029  0.3817  3.8199  1.2402  13.657  1.3973 18.188  3.5356 -4.530626      3.801712  
1 1 1 12  31 10 o 8.5000  1.3017 0.7663  0.1262  0.7750  0.1810  0.7464  0.4168  8.7476  1.0346 8.2524  2.3889 0.4951916      2.603353  
1 1 1 12  31 11 o 10.218  1.4823 1.1612  0.1898  1.2344  0.3003  1.0357  0.5156  10.944  1.3717 9.4916  2.6281 1.452851       2.964544  
1 1 1 12  31 12 o 8.4807  1.2182 0.7649  0.1354  0.7084  0.2215  0.8537  0.3480  8.2574  1.3414 8.7041  2.0339 -0.4466114     2.436416  
1 1 1 12  31 13 o 9.2825  1.5998 1.0177  0.1984  1.0316  0.3201  0.9951  0.5218  9.6420  1.7218 8.9231  2.6968 0.7188644      3.199552  
1 1 1 12  31 14 o 6.9513  2.0876 0.4454  0.2650  1.2608  1.0003  0.1515  0.3605  8.8736  3.6009 5.0291  2.1132 3.844546       4.175196  
1 1 1 12  32 0  o 38.152  3.2851 15.973  1.7702  15.930  3.6358  16.015  3.4501  37.999  4.7841 38.305  4.5034 -0.3065796     6.570277  
1 1 1 12  32 1  o 7.9573  1.8043 0.6031  0.2189  0.4114  0.3545  0.9126  0.5725  6.5839  2.2445 9.3307  2.8256 -2.746751      3.608555  
1 1 1 12  32 2  o 40.204  3.5638 18.178  2.0182  20.489  4.3244  16.154  3.7843  42.552  5.0813 37.855  4.9984 4.697357       7.127672  
1 1 1 12  32 3  o 8.2473  1.8433 0.6755  0.2280  0.5326  0.3705  0.9042  0.5929  7.2235  2.2897 9.2712  2.8894 -2.047692      3.686653  
1 1 1 12  32 4  o 6.3519  1.6145 0.3277  0.1748  0.1775  0.2796  0.5779  0.4660  5.0625  1.9502 7.6414  2.5736 -2.578967      3.229061  
1 1 1 12  32 5  o 15.266  2.2118 2.5418  0.4603  1.9954  0.8462  3.1935  1.0094  13.417  3.1950 17.114  3.0595 -3.697738      4.423603  
1 1 1 12  32 6  o 29.425  3.2667 10.177  1.3001  9.7288  2.8361  10.556  2.4004  28.127  5.2369 30.723  3.9065 -2.596046      6.533424  
1 1 1 12  32 7  o 9.6876  1.7260 0.9894  0.2244  0.8323  0.3642  1.2416  0.5848  8.7817  2.0991 10.593  2.7404 -1.811668      3.451961  
1 1 1 12  32 8  o 32.069  4.7855 15.562  2.1033  13.956  4.6928  16.866  3.8115  28.090  7.9784 36.048  5.2868 -7.957783      9.571074  
1 1 1 12  32 9  o 14.390  1.6247 2.2216  0.3178  1.6676  0.5917  2.8645  0.6865  12.278  2.4963 16.503  2.0801 -4.224452      3.249344  
1 1 1 12  32 10 o 18.938  1.9547 3.6210  0.4439  2.7775  0.6366  5.5634  1.4662  16.176  1.9678 21.701  3.3781 -5.525517      3.909416  
1 1 1 12  32 11 o 9.3204  1.3527 0.8429  0.1424  0.6542  0.1990  1.3170  0.4999  7.9595  1.2503 10.681  2.3991 -2.721947      2.705321  
1 1 1 12  32 12 f 9.3110  1.0881 0.9559  0.1341  1.1463  0.2514  0.7379  0.2876  10.513  1.1955 8.1094  1.8184 2.403306       2.176214  
1 1 1 12  32 13 o 12.773  3.5107 3.7359  0.8466  5.7841  2.6358  2.7668  1.2472  13.109  5.6189 12.437  4.2103 0.6718426      7.021303  
1 1 1 12  33 0  o 19.661  2.1251 3.9789  0.5607  4.7347  1.4421  3.4982  0.9173  20.982  3.4366 18.341  2.5007 2.641237       4.250159  
1 1 1 12  33 1  o 24.895  2.7129 6.7763  0.9524  6.3965  1.8016  7.2023  2.0204  24.223  3.7188 25.568  3.9510 -1.344625      5.425871  
1 1 1 12  33 2  o 7.3587  1.6312 0.5567  0.1877  0.5645  0.3426  0.5473  0.4149  7.3391  2.1785 7.3784  2.4285 -0.3926516E-01 3.262406  
1 1 1 12  33 3  o 18.856  1.6245 3.6730  0.4103  3.6205  0.6888  3.7503  1.0146  18.811  1.8308 18.901  2.6842 -0.8980370E-01 3.249066  
1 1 1 12  33 4  o 19.499  2.2019 4.0517  0.5992  4.4198  1.3518  3.7587  1.0762  20.185  3.3486 18.814  2.8602 1.370771       4.403873  
1 1 1 12  33 5  o 18.901  2.7482 4.1196  0.6991  4.2916  1.5849  3.9839  1.2507  18.998  4.2747 18.804  3.4549 0.1942825      5.496326  
1 1 1 12  33 6  o 23.697  3.2715 6.8560  1.0514  7.0452  2.2436  6.6892  1.9785  23.761  4.8888 23.632  4.3488 0.1283455      6.543063  
1 1 1 12  33 7  o 20.250  2.9283 4.9916  0.8091  4.6732  1.6655  5.2923  1.5733  19.374  4.3980 21.127  3.8675 -1.753422      5.856600  
1 1 1 12  33 8  o 10.672  1.9782 1.2913  0.2963  1.3057  0.5090  1.2713  0.7091  10.847  2.4098 10.498  3.1379 0.3489914      3.956492  
1 1 1 12  33 9  o 8.9459  1.7806 0.8350  0.2238  1.4223  0.6116  0.4960  0.3530  11.061  2.7686 6.8305  2.2399 4.230858       3.561205  
1 1 1 12  33 10 o 15.150  2.7139 3.0345  0.5464  3.2106  1.6077  2.9439  0.8276  14.205  4.7802 16.095  2.5710 -1.890085      5.427739  
1 1 1 12  33 11 o 15.794  3.9180 5.3625  1.1210  6.2972  3.2943  4.8803  1.6993  14.344  6.2170 17.244  4.7698 -2.900264      7.835979  
1 1 1 12  33 12 o 7.6736  1.6084 0.7076  0.1845  0.6623  0.4683  0.7371  0.3044  7.3792  2.5749 7.9680  1.9280 -0.5888128     3.216739  
1 1 1 12  34 0  o 29.784  4.6237 11.670  1.8280  13.621  4.5123  10.341  3.0727  30.745  7.4136 28.822  5.5277 1.923077       9.247490  
1 1 1 12  34 1  o 27.170  2.9829 8.4010  1.1431  8.7071  2.2362  8.0808  2.3383  27.829  4.0178 26.511  4.4101 1.317995       5.965874  
1 1 1 12  34 2  o 6.5984  1.6416 0.3689  0.2016  0.5733  0.3433  0.0781  0.4882  7.3649  2.1796 5.8319  2.4553 1.533041       3.283190  
1 1 1 12  34 3  o 7.7845  1.7975 0.6138  0.2319  0.8078  0.4742  0.4281  0.4537  8.6554  2.5616 6.9135  2.5222 1.741865       3.594902  
1 1 1 12  34 4  o 11.912  2.3564 1.6091  0.4099  1.4611  0.7592  1.7827  0.8912  11.368  3.2027 12.457  3.4572 -1.088853      4.712733  
1 1 1 12  34 5  f 7.3860  1.6015 0.5639  0.1804  0.7594  0.4244  0.4195  0.3137  8.3490  2.4083 6.4230  2.1116 1.926038       3.202966  
1 1 1 12  34 6  o 21.430  3.4511 5.9494  1.0226  5.7354  2.0089  6.1712  2.0829  21.037  4.8675 21.824  4.8935 -0.7874088     6.902116  
1 1 1 12  34 7  o 7.3767  1.5750 0.5892  0.1818  0.7146  0.3472  0.4514  0.3817  8.0537  2.1244 6.6997  2.3259 1.353966       3.150071  
1 1 1 12  34 8  o 14.748  2.2011 0.0000  0.0000  ?       ?       2.3527  0.6493  ?       ?      14.748  2.2011 ?              ?         
1 1 1 12  34 9  o 19.840  3.1954 5.7225  0.8372  5.7194  2.2241  5.7244  1.3426  17.815  5.6051 21.866  3.0701 -4.051554      6.390847  
1 1 1 12  34 10 o 9.9635  1.8841 1.1658  0.2614  1.6114  0.6566  0.8710  0.4344  11.360  2.8837 8.5666  2.4255 2.793768       3.768126  
1 1 1 12  34 11 o 7.3463  1.4295 0.6366  0.1547  0.5328  0.3515  0.7182  0.2762  6.7521  2.2351 7.9404  1.7828 -1.188318      2.859003  
1 1 1 12  35 0  o 19.313  2.9687 4.4621  0.7888  4.0905  1.6019  4.8226  1.5539  18.328  4.4159 20.299  3.9690 -1.971197      5.937438  
1 1 1 12  35 1  o 22.754  3.0048 6.0776  0.9251  6.5792  2.1294  5.6923  1.6357  23.022  4.7839 22.486  3.6372 0.5361767      6.009545  
1 1 1 12  35 2  o 10.795  1.9306 1.2460  0.2720  1.0961  0.4227  1.5167  0.7629  10.056  2.1638 11.534  3.1980 -1.478436      3.861263  
1 1 1 12  35 3  o 9.0395  1.9968 0.8928  0.2866  1.0458  0.5614  0.7332  0.5854  9.6808  2.7626 8.3983  2.8839 1.282541       3.993585  
1 1 1 12  35 4  o 10.757  2.1127 1.3179  0.3450  1.6832  0.6567  0.9134  0.7269  12.256  2.7473 9.2587  3.2103 2.997366       4.225373  
1 1 1 12  35 5  o 13.037  2.5987 2.0637  0.4990  1.9739  0.9614  2.1607  1.0376  12.780  3.6052 13.293  3.7438 -0.5129805     5.197464  
1 1 1 12  35 6  o 10.894  2.0267 1.3699  0.3154  1.6611  0.6955  1.1282  0.5772  11.911  2.9349 9.8768  2.7957 2.034167       4.053326  
1 1 1 12  35 7  o 7.2872  1.5744 0.5564  0.1981  0.8945  0.3760  0.1799  0.4187  8.9259  2.1322 5.6485  2.3171 3.277397       3.148850  
1 1 1 12  35 8  f 15.270  2.2886 2.8931  0.4669  3.1668  1.1060  2.6932  0.8079  15.496  3.6287 15.043  2.7899 0.4528160      4.577194  
1 1 1 12  35 9  o 12.442  2.6870 2.1431  0.4781  2.7536  1.3701  1.8160  0.7343  12.984  4.4129 11.900  3.0668 1.084407       5.373931  
1 1 1 12  35 10 o 5.7410  1.6034 0.2948  0.1935  0.2379  0.4068  0.3464  0.3690  5.5900  2.2869 5.8921  2.2481 -0.3021212     3.206837  
1 1 1 12  36 0  o 25.818  4.8750 10.575  1.8139  11.289  3.7076  9.8920  3.5515  26.773  6.8863 24.862  6.9022 1.911283       9.749902  
1 1 1 12  36 1  o 7.6269  1.8248 0.5565  0.2376  0.9246  0.5489  0.2757  0.4188  9.1389  2.7667 6.1148  2.3801 3.024111       3.649638  
1 1 1 12  36 2  o 9.2295  2.1147 0.8962  0.3028  0.6159  0.4983  1.3305  0.7721  7.7335  2.6602 10.726  3.2881 -2.992045      4.229454  
1 1 1 12  36 3  o 19.050  3.1642 4.1339  1.2055  4.1339  1.2055  ?       ?       19.050  3.1642 ?       ?      ?              ?         
1 1 1 12  36 4  o 12.556  2.4475 1.9295  0.4476  1.8168  0.8570  2.0528  0.9371  12.213  3.3905 12.899  3.5307 -0.6858072     4.895023  
1 1 1 12  36 5  o 17.938  4.1495 5.6709  1.2228  5.3105  2.5234  6.0098  2.3725  17.023  5.9738 18.852  5.7608 -1.828901      8.298970  
1 1 1 12  36 6  o 17.997  3.6957 5.3544  1.0057  5.0797  2.1716  5.5914  1.8734  16.833  5.5556 19.161  4.8753 -2.327751      7.391396  
1 1 1 12  36 7  o 10.922  1.9362 1.4570  0.2992  1.3100  0.6483  1.5830  0.5557  10.227  2.9855 11.617  2.4662 -1.390578      3.872380  
1 1 1 12  36 8  o 11.218  2.2518 1.5595  0.3330  2.2395  1.0132  1.2266  0.4960  12.358  3.7623 10.079  2.4753 2.278660       4.503551  
1 1 1 12  36 9  o 7.4296  1.6828 0.6552  0.2089  0.3947  0.5720  0.8051  0.3292  6.5684  2.7036 8.2909  2.0043 -1.722484      3.365521  
1 1 1 12  37 0  o 13.081  2.3736 2.0789  0.4473  2.5435  0.9135  1.6332  0.8763  14.620  3.2115 11.541  3.4960 3.078496       4.747226  
1 1 1 12  37 1  o 16.462  3.0543 3.5775  0.7118  4.3991  1.6224  2.9353  1.2683  17.982  4.5143 14.942  4.1153 3.039888       6.108532  
1 1 1 12  37 2  o 6.2498  1.4139 0.3646  0.1534  0.0890  0.2803  0.6977  0.3388  4.5798  1.8902 7.9197  2.1033 -3.339927      2.827813  
1 1 1 12  37 3  o 7.8381  1.7641 0.6640  0.2188  0.9704  0.5151  0.4377  0.3804  9.1227  2.6603 6.5535  2.3174 2.569206       3.528118  
1 1 1 12  37 4  o 16.741  3.7616 4.7593  0.9856  5.3644  2.4317  4.3469  1.6574  16.549  5.8585 16.932  4.7198 -0.3830242     7.523211  
1 1 1 12  37 5  o 13.523  3.0441 2.7770  0.6767  3.3964  1.3337  2.1391  1.3738  15.230  4.2303 11.815  4.3784 3.414460       6.088180  
1 1 1 12  37 6  o 10.488  2.2696 1.4200  0.3585  1.5811  0.8738  1.3080  0.6080  10.744  3.5241 10.232  2.8609 0.5113211      4.539141  
1 1 1 12  37 7  o 12.948  1.9969 2.1131  0.3503  2.4305  0.8010  1.8664  0.6226  13.626  3.0192 12.271  2.6145 1.354609       3.993866  
1 1 1 12  37 8  f 10.006  2.1933 1.3858  0.3323  1.5264  0.8628  1.2977  0.5403  9.9811  3.4940 10.032  2.6524 -0.5045605E-01 4.386668  
1 1 1 12  38 0  o 16.854  3.8268 4.9545  1.0316  5.1467  2.1741  4.7809  1.9632  16.890  5.5588 16.819  5.2610 0.7052231E-01  7.653650  
1 1 1 12  38 1  f 15.462  2.3414 3.0214  0.4974  2.6205  1.0118  3.4091  0.9785  14.146  3.5731 16.778  3.0269 -2.631861      4.682805  
1 1 1 12  38 2  o 7.2060  1.6594 0.5828  0.1943  0.5402  0.3903  0.6250  0.3867  6.9974  2.3553 7.4145  2.3381 -0.4171419     3.318760  
1 1 1 12  38 3  o 4.6735  1.3275 0.1380  0.1238  0.0777  0.1966  0.2406  0.3341  3.9115  1.5932 5.4356  2.1238 -1.524081      2.655024  
1 1 1 12  38 4  o 9.1881  2.0191 1.0462  0.2875  0.9764  0.5272  1.1300  0.6324  8.9308  2.7128 9.4454  2.9913 -0.5146112     4.038192  
1 1 1 12  38 5  o 10.779  2.2523 1.5936  0.3842  2.0299  0.7513  1.1371  0.7862  12.426  3.0433 9.1317  3.3212 3.294720       4.504658  
1 1 1 12  38 6  o 9.3572  2.0305 1.1416  0.2846  1.2492  0.7355  1.0738  0.4642  9.4138  3.2325 9.3005  2.4582 0.1132822      4.061014  
1 1 1 12  38 7  o 8.2562  1.6726 0.8626  0.2045  0.8789  0.4420  0.8486  0.3807  8.2492  2.4797 8.2632  2.2453 -0.1404095E-01 3.345195  
1 1 1 12  39 0  o 6.7985  1.7567 0.4528  0.1950  0.2780  0.2925  0.8024  0.5852  5.4275  2.0186 8.1696  2.8757 -2.742115      3.513445  
1 1 1 12  39 1  o 13.936  3.4209 3.5560  0.8178  3.9072  1.8555  3.2792  1.4624  14.007  5.1014 13.865  4.5591 0.1419563      6.841790  
1 1 1 12  39 2  o 7.6537  1.7257 0.6963  0.2189  0.8901  0.4145  0.4795  0.4638  8.6003  2.3456 6.7072  2.5318 1.893116       3.451346  
1 1 1 12  39 3  o 10.660  1.4999 0.0000  0.0000  ?       ?       1.2181  0.3198  ?       ?      10.660  1.4999 ?              ?         
1 1 1 12  39 4  o 6.5613  1.9184 0.3872  0.2563  0.3485  0.3767  0.4696  0.8019  5.9103  2.2668 7.2123  3.0955 -1.301979      3.836708  
1 1 1 12  39 5  o 11.002  3.0226 2.4850  0.6912  1.9644  1.3914  2.9989  1.3735  9.8947  4.1546 12.110  4.3912 -2.215023      6.045129  
1 1 1 12  40 0  o 8.0120  1.7874 0.7951  0.2241  0.8549  0.3486  0.6874  0.6272  8.4978  2.0678 7.5262  2.9162 0.9715400      3.574893  
1 1 1 12  40 1  o 7.6652  1.6991 0.7204  0.2218  0.9677  0.3945  0.4028  0.5068  8.9347  2.2159 6.3956  2.5763 2.539172       3.398211  
1 1 1 12  40 2  o 12.071  2.9155 2.6863  0.5944  2.8971  1.3772  2.5262  1.0456  11.881  4.3877 12.261  3.8403 -0.3793087     5.830938  
1 1 1 13  0  0  o 7.3718  2.4931 0.5372  0.3761  -0.3083 0.7024  1.5119  0.8097  4.2411  2.8784 10.503  4.0716 0.000000       0.000000  
1 1 1 13  0  1  o 40.449  1.5767 16.534  0.8936  14.810  1.7474  18.338  1.8287  38.257  2.3011 42.640  2.1561 0.000000       0.000000  
1 1 1 13  0  2  o 20.992  1.9840 4.4198  0.5712  3.7909  0.9858  5.2863  1.3582  19.230  2.5970 22.753  3.0001 0.000000       0.000000  
1 1 1 13  0  3  o 21.722  2.1279 4.9228  0.6276  4.7631  1.1541  5.1133  1.3756  21.273  2.7887 22.172  3.2147 0.000000       0.000000  
1 1 1 13  0  4  o 26.531  1.8795 7.4682  0.6412  6.2888  1.5278  8.3211  1.1049  24.428  3.2152 28.635  1.9476 0.000000       0.000000  
1 1 1 13  0  5  o 60.118  2.6201 36.729  2.1935  36.071  4.6832  37.308  4.1261  59.539  3.9688 60.696  3.4218 0.000000       0.000000  
1 1 1 13  0  6  o 17.427  2.6377 3.4090  0.5682  2.7967  1.0619  4.1136  1.2221  15.357  4.0095 19.497  3.4285 0.000000       0.000000  
1 1 1 13  0  7  o 101.274 3.6389 103.903 5.0941  102.283 9.1659  105.929 11.467  100.536 4.5789 102.012 5.6569 0.000000       0.000000  
1 1 1 13  0  8  o 60.248  2.5559 36.448  2.1297  33.211  3.7871  40.606  4.8664  57.255  3.3307 63.242  3.8776 0.000000       0.000000  
1 1 1 13  0  9  o 69.617  5.6584 51.479  3.7659  49.356  13.545  52.296  5.2161  67.341  10.713 71.894  3.6476 0.000000       0.000000  
1 1 1 13  0  10 o 63.470  2.3817 38.891  1.8686  34.561  2.8101  47.485  5.5771  58.585  2.4071 68.354  4.1104 0.000000       0.000000  
1 1 1 13  0  11 o 17.188  1.7103 3.1731  0.3742  2.7364  0.8227  3.5374  0.6864  15.866  2.8516 18.511  1.8894 0.000000       0.000000  
1 1 1 13  0  12 o 11.022  1.9265 1.4320  0.2492  1.2878  0.6003  1.5343  0.4262  9.9677  3.3728 12.077  1.8630 0.000000       0.000000  
1 1 1 13  0  13 o 43.207  1.7580 18.931  1.0667  18.675  2.1271  19.188  2.1397  42.909  2.4963 43.505  2.4759 0.000000       0.000000  
1 1 1 13  0  14 o 15.016  2.0996 2.5725  0.3780  2.1685  0.8381  2.9045  0.6886  13.423  3.6194 16.609  2.1293 0.000000       0.000000  
1 1 1 13  0  15 o 4.2159  1.9972 -0.0000 0.2243  0.0052  0.3057  -0.0145 0.8424  3.2028  2.0764 5.2291  3.4123 0.000000       0.000000  
1 1 1 13  0  16 o 33.461  2.0698 11.651  0.9583  12.158  1.8313  11.096  2.0103  34.334  2.6996 32.588  3.1381 0.000000       0.000000  
1 1 1 13  0  17 o 35.002  3.0359 13.348  1.4262  14.580  2.6641  11.929  3.0693  37.033  3.6623 32.971  4.8429 0.000000       0.000000  
1 1 1 13  0  18 o 7.0776  2.3662 0.6072  0.2637  0.1725  0.4028  1.4315  0.7639  4.1869  2.5659 9.9683  3.9763 0.000000       0.000000  
1 1 1 13  0  19 o 10.006  2.5182 1.3894  0.3442  0.9254  0.6503  1.9110  0.7312  7.6647  3.6905 12.347  3.4271 0.000000       0.000000  
1 1 1 13  0  20 o 10.113  2.6029 1.4520  0.3378  1.3485  0.6087  1.5811  0.7588  9.8506  3.4266 10.375  3.9192 0.000000       0.000000  
1 1 1 13  0  21 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 13  1  0  o 46.166  1.5689 21.250  0.9985  22.159  2.3263  20.566  1.7493  47.015  2.4740 45.316  1.9301 1.699154       3.137840  
1 1 1 13  1  1  f 83.622  2.8421 70.601  3.3144  68.002  7.2361  72.798  6.1154  82.143  4.4046 85.101  3.5931 -2.957993      5.684243  
1 1 1 13  1  2  o 55.234  1.6205 30.414  1.2574  28.182  2.3153  33.067  2.7519  53.033  2.1828 57.434  2.3957 -4.400921      3.240994  
1 1 1 13  1  3  o 20.788  1.3714 4.3130  0.4015  4.6636  0.8626  4.0076  0.7513  21.574  1.9991 20.002  1.8780 1.572483       2.742879  
1 1 1 13  1  4  f 33.424  1.1100 11.250  0.5193  12.088  0.9882  10.321  1.0946  34.748  1.4219 32.100  1.7050 2.648342       2.220086  
1 1 1 13  1  5  o 38.138  1.1482 14.576  0.6187  15.095  1.2262  14.047  1.2488  38.826  1.5791 37.451  1.6673 1.374866       2.296396  
1 1 1 13  1  6  o 82.403  3.4202 68.667  3.1480  69.081  10.304  68.484  4.5330  82.223  6.2657 82.582  2.7445 -0.3598633     6.840446  
1 1 1 13  1  7  o 64.269  1.7961 41.458  1.6321  40.609  3.2691  42.305  3.2595  63.610  2.5696 64.929  2.5100 -1.319691      3.592106  
1 1 1 13  1  8  f 37.986  1.5253 14.471  0.8189  14.114  1.6511  14.822  1.6249  37.519  2.2004 38.453  2.1128 -0.9333992     3.050508  
1 1 1 13  1  9  o 32.602  1.5999 10.661  0.7291  10.675  1.5997  10.651  1.3396  32.612  2.4527 32.593  2.0550 0.1891327E-01  3.199792  
1 1 1 13  1  10 o 30.922  1.4671 9.5663  0.6377  9.9452  1.3768  9.2394  1.1881  31.486  2.1864 30.358  1.9568 1.128304       2.934138  
1 1 1 13  1  11 o 16.574  1.2831 2.7531  0.3006  2.8344  0.6148  2.6753  0.5883  16.813  1.8284 16.335  1.8006 0.4782982      2.566160  
1 1 1 13  1  12 o 89.652  2.1269 81.113  2.6799  82.161  5.0599  79.932  5.6975  90.317  2.8012 88.986  3.2013 1.331589       4.253844  
1 1 1 13  1  13 o 68.043  1.6506 46.549  1.5847  44.184  3.0148  49.170  3.3409  66.237  2.2758 69.848  2.3915 -3.611420      3.301282  
1 1 1 13  1  14 o 7.5976  1.2287 0.5829  0.1210  0.5155  0.1926  0.6970  0.3257  7.0412  1.4171 8.1540  2.0077 -1.112781      2.457449  
1 1 1 13  1  15 o 8.7882  1.5263 0.8268  0.1931  1.0686  0.3546  0.5376  0.4241  10.140  1.8140 7.4367  2.4551 2.703062       3.052577  
1 1 1 13  1  16 o 17.702  1.5155 3.1475  0.3605  3.3996  0.9033  2.9801  0.6000  18.235  2.4767 17.168  1.7474 1.067636       3.031089  
1 1 1 13  1  17 o 10.769  1.6178 1.2330  0.2374  1.3593  0.4208  1.0694  0.5449  11.558  1.8205 9.9791  2.6749 1.578982       3.235645  
1 1 1 13  1  18 o 27.263  1.3768 7.6209  0.5246  7.9602  1.1652  7.3430  0.9540  27.750  2.0995 26.775  1.7816 0.9750710      2.753535  
1 1 1 13  1  19 o 12.690  1.4138 1.6403  0.2369  2.6057  0.5884  0.9899  0.3964  15.841  1.8573 9.5377  2.1322 6.303694       2.827676  
1 1 1 13  1  20 o 12.153  1.5279 1.6698  0.2352  1.3838  0.5799  1.8650  0.3956  10.903  2.6758 13.403  1.4759 -2.500531      3.055830  
1 1 1 13  1  21 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 13  2  0  o 140.283 2.4982 198.157 4.9335  190.293 10.283  205.409 9.4830  137.561 3.7378 143.005 3.3156 -5.444321      4.996441  
1 1 1 13  2  1  f 43.408  1.3698 18.658  0.7924  19.950  2.0182  17.823  1.3047  44.619  2.2616 42.197  1.5460 2.422127       2.739537  
1 1 1 13  2  2  f 108.037 3.3232 116.031 4.6592  110.388 7.4210  125.549 12.519  104.783 3.5412 111.292 5.6245 -6.509125      6.646378  
1 1 1 13  2  3  o 60.138  1.7516 36.416  1.4410  35.332  3.3490  37.235  2.5292  59.322  2.8228 60.954  2.0747 -1.632431      3.503217  
1 1 1 13  2  4  o 88.499  2.7501 79.132  3.3126  78.031  7.8365  79.939  5.7381  87.847  4.4603 89.150  3.2182 -1.303444      5.500160  
1 1 1 13  2  5  o 37.717  1.5277 13.909  0.7334  15.628  2.0630  12.961  1.1380  39.458  2.6142 35.977  1.5815 3.481228       3.055369  
1 1 1 13  2  6  f 126.469 3.2205 161.346 4.6839  163.026 14.780  160.567 6.8570  126.482 5.8425 126.456 2.7112 0.2666473E-01  6.440959  
1 1 1 13  2  7  o 12.545  1.7253 1.6066  0.2937  1.6390  0.6716  1.5814  0.5221  12.530  2.7544 12.561  2.0785 -0.3037453E-01 3.450663  
1 1 1 13  2  8  o 54.142  1.4911 29.460  1.1250  28.617  2.4721  30.165  2.0645  53.416  2.3140 54.868  1.8813 -1.452816      2.982268  
1 1 1 13  2  9  o 92.924  3.1737 86.235  4.0627  78.710  7.0097  96.609  9.6637  88.292  3.9696 97.556  4.9529 -9.264679      6.347340  
1 1 1 13  2  10 o 17.215  1.2369 2.9688  0.3011  3.0533  0.6129  2.8873  0.5917  17.456  1.7557 16.975  1.7428 0.4810925      2.473849  
1 1 1 13  2  11 f 35.161  1.3160 12.531  0.6431  13.990  1.2184  10.900  1.3620  37.363  1.6305 32.959  2.0661 4.403584       2.632015  
1 1 1 13  2  12 o 47.559  1.3705 22.769  0.9099  21.901  1.9778  23.510  1.6852  46.700  2.1176 48.418  1.7403 -1.718090      2.740993  
1 1 1 13  2  13 o 62.279  1.6723 38.994  1.4696  36.510  2.7955  41.748  3.0987  60.201  2.3218 64.357  2.4075 -4.155506      3.344619  
1 1 1 13  2  14 o 40.329  1.4817 16.430  0.8430  15.799  1.7296  17.030  1.6446  39.556  2.1862 41.101  2.0007 -1.545212      2.963496  
1 1 1 13  2  15 o 30.509  1.3252 9.3745  0.5702  10.037  1.2089  8.7834  1.0794  31.519  1.9177 29.499  1.8295 2.019869       2.650408  
1 1 1 13  2  16 o 18.438  1.3904 3.4145  0.3594  4.0555  0.7986  2.8901  0.6534  19.992  1.9973 16.884  1.9349 3.107475       2.780818  
1 1 1 13  2  17 o 67.173  2.6350 48.607  2.4924  46.213  5.1425  50.858  4.8365  65.290  3.9382 69.056  3.5019 -3.765457      5.269980  
1 1 1 13  2  18 o 20.180  1.4278 4.1823  0.4057  4.7524  0.8695  3.6835  0.7608  21.462  2.0255 18.899  2.0127 2.563438       2.855518  
1 1 1 13  2  19 o 20.422  1.4620 4.3729  0.4208  4.4632  0.8103  4.2754  0.8753  20.689  1.9582 20.155  2.1716 0.5344486      2.924064  
1 1 1 13  2  20 o 18.971  1.4257 3.8632  0.3811  3.4486  0.7515  4.2898  0.7733  17.882  2.1014 20.060  1.9274 -2.178011      2.851441  
1 1 1 13  2  21 o 6.1838  2.2473 0.3981  0.3599  0.3981  0.3599  ?       ?       6.1838  2.2473 ?       ?      ?              ?         
1 1 1 13  3  0  o 78.979  1.8121 62.511  1.9948  62.855  4.4320  62.229  3.6276  79.157  2.7995 78.802  2.3017 0.3549881      3.624235  
1 1 1 13  3  1  o 20.999  1.3309 4.4137  0.3950  4.5925  0.8095  4.2432  0.7716  21.414  1.8901 20.584  1.8743 0.8302555      2.661818  
1 1 1 13  3  2  o 53.726  1.4934 28.952  1.1331  27.541  2.2861  30.338  2.2465  52.424  2.1804 55.029  2.0413 -2.604359      2.986796  
1 1 1 13  3  3  o 32.119  1.2021 10.161  0.5359  8.8074  0.9349  11.979  1.2557  29.658  1.5761 34.581  1.8156 -4.922529      2.404247  
1 1 1 13  3  4  o 36.712  1.5543 13.257  0.6971  14.357  2.0690  12.698  1.0512  37.811  2.7360 35.613  1.4759 2.198692       3.108679  
1 1 1 13  3  5  o 34.948  1.8458 12.567  0.7563  11.379  2.2466  13.169  1.1402  33.631  3.3401 36.265  1.5720 -2.634007      3.691566  
1 1 1 13  3  6  o 91.591  2.6979 84.054  3.3717  87.981  8.0819  81.243  5.7852  93.308  4.3307 89.874  3.2185 3.434227       5.395719  
1 1 1 13  3  7  o 80.805  2.2035 65.824  2.5077  60.869  5.1166  70.587  4.9180  77.790  3.2887 83.820  2.9337 -6.029846      4.407065  
1 1 1 13  3  8  o 107.633 2.3513 115.471 2.9255  119.656 9.2540  113.536 4.2779  108.834 4.2514 106.432 2.0097 2.401978       4.702509  
1 1 1 13  3  9  o 96.843  3.2670 94.813  4.2242  96.035  10.522  93.994  7.0577  97.130  5.4163 96.557  3.6547 0.5728073      6.534006  
1 1 1 13  3  10 o 13.669  1.4378 1.8785  0.2741  1.8240  0.6005  1.9243  0.5042  13.482  2.2269 13.856  1.8193 -0.3736515     2.875579  
1 1 1 13  3  11 o 30.499  1.5042 9.3982  0.6152  8.9965  1.4915  9.6802  1.0470  29.920  2.4925 31.078  1.6844 -1.157871      3.008339  
1 1 1 13  3  12 o 44.074  1.5031 19.542  0.9327  18.886  1.9474  20.145  1.7900  43.351  2.2461 44.796  1.9979 -1.444710      3.006133  
1 1 1 13  3  13 o 38.255  1.2449 14.822  0.6252  14.130  1.5797  15.275  1.0346  37.475  2.1078 39.036  1.3252 -1.561062      2.489718  
1 1 1 13  3  14 o 54.315  1.5922 29.807  1.2229  29.630  2.4257  29.987  2.4663  54.156  2.2395 54.475  2.2637 -0.3187637     3.184306  
1 1 1 13  3  15 o 50.987  1.5739 25.770  1.1023  30.955  2.6835  22.154  1.8707  55.172  2.4319 46.802  1.9985 8.370670       3.147771  
1 1 1 13  3  16 o 57.963  2.8575 35.540  2.2590  34.760  3.9022  36.612  5.3645  57.719  3.3804 58.207  4.6081 -0.4883080     5.715043  
1 1 1 13  3  17 f 52.365  7.1583 43.027  5.1051  42.167  10.262  43.877  10.159  51.393  10.347 53.336  9.8943 -1.942276      14.31658  
1 1 1 13  3  18 o 23.631  1.5108 5.7863  0.5047  5.7094  1.0213  5.8613  0.9976  23.460  2.1767 23.801  2.0958 -0.3412685     3.021604  
1 1 1 13  3  19 o 27.359  2.0528 8.2363  0.7829  9.7857  1.5769  6.7084  1.5550  30.153  2.6148 24.564  3.1651 5.589001       4.105519  
1 1 1 13  3  20 o 6.6451  1.5933 0.4426  0.1708  0.6586  0.4361  0.3034  0.2809  7.6905  2.4889 5.5997  1.9901 2.090873       3.186692  
1 1 1 13  3  21 o 7.3478  2.4692 0.6327  0.4290  0.6327  0.4290  ?       ?       7.3478  2.4692 ?       ?      ?              ?         
1 1 1 13  4  0  o 49.960  1.5682 25.002  1.1076  25.915  2.2562  24.121  2.1758  50.856  2.2182 49.064  2.2173 1.791332       3.136358  
1 1 1 13  4  1  o 68.113  1.8344 46.518  1.7664  44.631  3.4827  48.460  3.5843  66.710  2.6103 69.516  2.5781 -2.805336      3.668814  
1 1 1 13  4  2  f 29.956  1.0978 8.9790  0.4648  8.5905  0.9085  9.3861  0.9518  29.293  1.5507 30.619  1.5542 -1.326336      2.195530  
1 1 1 13  4  3  o 6.1908  1.5565 0.3256  0.1684  0.2934  0.2956  0.3683  0.3914  5.7998  2.0436 6.5817  2.3484 -0.7819219     3.113065  
1 1 1 13  4  4  o 16.746  1.4113 2.8107  0.3318  2.8112  0.6203  2.8100  0.7133  16.751  1.8517 16.742  2.1303 0.8731842E-02  2.822538  
1 1 1 13  4  5  o 82.897  2.2518 69.105  2.6395  70.527  5.2846  67.686  5.2735  83.754  3.1548 82.041  3.2139 1.712738       4.503589  
1 1 1 13  4  6  o 37.620  1.3008 13.907  0.6515  12.865  1.0624  15.559  1.6847  35.846  1.4819 39.395  2.1382 -3.548756      2.601522  
1 1 1 13  4  7  f 23.311  1.3323 5.3826  0.4343  6.2504  0.9821  4.6944  0.7787  24.975  1.9661 21.648  1.7986 3.327188       2.664664  
1 1 1 13  4  8  o 57.215  1.6481 32.644  1.3245  29.942  2.4338  35.870  2.9057  54.641  2.2271 59.790  2.4299 -5.148705      3.296122  
1 1 1 13  4  9  o 115.206 9.0763 140.755 6.5339  152.707 40.382  138.448 7.7953  113.140 17.846 117.272 3.3236 -4.131851      18.15265  
1 1 1 13  4  10 o 50.650  1.7799 25.625  1.2216  26.631  2.9728  24.923  2.0737  51.454  2.8888 49.847  2.0801 1.607079       3.559717  
1 1 1 13  4  11 o 52.390  1.4804 27.548  1.0963  28.791  2.2083  26.323  2.1771  53.566  2.0613 51.213  2.1255 2.352825       2.960823  
1 1 1 13  4  12 o 58.133  1.4672 34.473  1.1355  36.771  1.9391  31.226  2.7398  60.559  1.6010 55.707  2.4591 4.851830       2.934341  
1 1 1 13  4  13 o 13.600  1.6837 1.8505  0.3047  2.2028  0.7544  1.6118  0.5110  14.540  2.6955 12.660  2.0184 1.880461       3.367452  
1 1 1 13  4  14 o 13.229  1.4467 1.6979  0.2564  2.1464  0.6733  1.4221  0.4140  14.570  2.3107 11.888  1.7414 2.682256       2.893430  
1 1 1 13  4  15 f 31.558  1.1435 10.064  0.5054  9.6723  1.0831  10.407  0.9475  30.960  1.7492 32.156  1.4733 -1.196102      2.287000  
1 1 1 13  4  16 o 13.718  1.3880 1.9778  0.2523  1.6134  0.5489  2.2878  0.4668  12.383  2.3026 15.054  1.5505 -2.670682      2.775993  
1 1 1 13  4  17 o 24.909  1.1948 6.3084  0.4209  6.3224  0.8446  6.2945  0.8389  24.935  1.6936 24.882  1.6858 0.5332947E-01  2.389625  
1 1 1 13  4  18 o 10.315  1.5844 1.1564  0.2285  0.8201  0.4895  1.4511  0.4287  8.7395  2.6059 11.890  1.8029 -3.150873      3.168770  
1 1 1 13  4  19 o 23.040  1.7329 5.6280  0.5599  6.2038  1.2393  5.1534  1.0213  24.030  2.5786 22.050  2.3158 1.980652       3.465875  
1 1 1 13  4  20 o 28.412  2.1920 9.5246  0.8795  9.8174  1.8263  9.2525  1.6964  28.719  3.1796 28.104  3.0181 0.6151619      4.383910  
1 1 1 13  4  21 o 15.023  3.7262 3.2598  1.1156  3.2598  1.1156  ?       ?       15.023  3.7262 ?       ?      ?              ?         
1 1 1 13  5  0  o 54.848  1.4131 30.144  1.0950  29.748  2.2376  30.523  2.1442  54.493  2.0531 55.204  1.9421 -0.7104301     2.826137  
1 1 1 13  5  1  o 80.214  2.0445 64.682  2.1314  64.162  5.5614  65.006  3.4559  79.884  3.4809 80.543  2.1454 -0.6585770     4.088940  
1 1 1 13  5  2  o 44.229  1.2021 19.654  0.7466  18.557  1.5687  20.651  1.4245  43.041  1.8223 45.416  1.5683 -2.374367      2.404233  
1 1 1 13  5  3  o 55.880  1.5399 31.391  1.2119  34.711  2.4269  28.079  2.4209  58.847  2.0620 52.913  2.2876 5.934082       3.079806  
1 1 1 13  5  4  o 37.920  1.2566 14.418  0.6720  12.958  1.3224  15.926  1.3664  35.964  1.8385 39.875  1.7133 -3.911224      2.513120  
1 1 1 13  5  5  o 89.770  1.9022 80.384  2.2762  78.304  3.7705  83.553  5.7433  88.380  2.1331 91.160  3.1501 -2.780380      3.804397  
1 1 1 13  5  6  o 94.051  1.9623 88.516  2.3962  90.213  6.3191  87.479  3.8598  94.684  3.3369 93.418  2.0658 1.266006       3.924634  
1 1 1 13  5  7  o 118.604 2.5490 142.443 3.5087  139.367 10.836  143.916 5.1888  117.392 4.6153 119.816 2.1653 -2.424393      5.097980  
1 1 1 13  5  8  o 26.877  1.4787 7.2423  0.5608  7.2298  1.0787  7.2558  1.1679  26.856  2.0083 26.899  2.1709 -0.4272842E-01 2.957422  
1 1 1 13  5  9  o 39.428  1.2585 15.528  0.6921  16.066  1.5475  15.093  1.2520  40.038  1.9326 38.819  1.6126 1.218605       2.516970  
1 1 1 13  5  10 o 54.959  1.7108 30.215  1.2378  30.882  3.1845  29.790  2.0248  55.406  2.8738 54.512  1.8572 0.8936081      3.421665  
1 1 1 13  5  11 o 61.551  1.7832 37.790  1.5257  40.756  3.4929  35.490  2.7090  63.651  2.7438 59.451  2.2783 4.200104       3.566380  
1 1 1 13  5  12 o 46.099  1.4781 21.388  0.9613  20.071  1.9468  22.673  1.8992  44.686  2.1783 47.513  1.9986 -2.827183      2.956246  
1 1 1 13  5  13 o 14.712  1.4363 1.9950  0.2731  3.0740  0.8000  1.4357  0.4147  17.468  2.2900 11.956  1.7342 5.511663       2.872580  
1 1 1 13  5  14 o 10.248  1.4455 1.0961  0.2021  1.1201  0.4067  1.0724  0.4017  10.364  2.0344 10.131  2.0540 0.2328062      2.890906  
1 1 1 13  5  15 o 21.180  1.1994 4.5407  0.3546  4.3556  0.7699  4.6987  0.6574  20.760  1.8542 21.599  1.5218 -0.8392963     2.398733  
1 1 1 13  5  16 o 13.257  1.1696 1.7609  0.2173  1.4607  0.3955  2.1269  0.4820  12.016  1.6457 14.498  1.6623 -2.482023      2.339157  
1 1 1 13  5  17 f 42.378  1.7486 18.626  1.0457  18.830  2.1784  18.437  2.0112  42.546  2.5601 42.210  2.3824 0.3358574      3.497105  
1 1 1 13  5  18 o 19.548  1.4055 3.9536  0.3832  4.9513  0.8080  3.0539  0.7287  21.942  1.8412 17.154  2.1240 4.787916       2.810924  
1 1 1 13  5  19 o 34.247  2.2543 13.070  1.0909  13.861  2.2273  12.310  2.1383  35.299  3.1549 33.195  3.2207 2.103317       4.508523  
1 1 1 13  5  20 o 7.8075  1.7146 0.6631  0.2154  0.3832  0.3941  1.0004  0.4750  6.3329  2.3454 9.2821  2.5017 -2.949220      3.429209  
1 1 1 13  5  21 o 6.6113  2.5718 0.4488  0.4888  0.4488  0.4888  ?       ?       6.6113  2.5718 ?       ?      ?              ?         
1 1 1 13  6  0  o 21.918  1.2536 4.8087  0.3845  3.8149  0.7278  5.9218  0.8152  19.516  1.8646 24.319  1.6760 -4.802917      2.507110  
1 1 1 13  6  1  o 103.401 2.7986 106.330 3.6109  112.721 10.296  102.878 5.5611  105.559 4.8771 101.243 2.7464 4.316368       5.597217  
1 1 1 13  6  2  o 74.880  1.9994 56.276  2.1155  54.808  4.1071  57.835  4.3626  73.879  2.7796 75.881  2.8746 -2.001678      3.998702  
1 1 1 13  6  3  o 145.216 2.0937 211.854 4.2825  213.102 9.0489  210.733 8.1302  145.586 3.1078 144.846 2.8065 0.7394104      4.187441  
1 1 1 13  6  4  o 56.373  1.8515 32.235  1.3772  30.305  3.4294  33.530  2.3015  54.903  3.1231 57.843  1.9894 -2.939926      3.702930  
1 1 1 13  6  5  o 25.103  1.3330 6.2967  0.4720  5.7854  0.8959  6.8661  0.9977  24.030  1.8642 26.177  1.9058 -2.147224      2.665908  
1 1 1 13  6  6  o 134.346 1.7170 181.128 3.2582  179.446 6.6843  182.727 6.3569  133.725 2.4993 134.968 2.3550 -1.243332      3.433992  
1 1 1 13  6  7  o 94.692  2.4659 90.313  3.2904  88.749  6.8728  91.749  6.3128  93.874  3.6607 95.510  3.3048 -1.636208      4.931737  
1 1 1 13  6  8  o 23.222  1.3553 5.4099  0.4426  5.4941  0.8389  5.3160  0.9368  23.416  1.7914 23.027  2.0342 0.3891354      2.710530  
1 1 1 13  6  9  o 92.801  2.2137 86.084  2.8566  81.646  5.0892  91.762  6.5118  90.142  2.8229 95.459  3.4108 -5.316574      4.427430  
1 1 1 13  6  10 o 132.257 3.3554 176.644 5.2874  181.464 15.954  174.254 7.9082  132.947 6.0002 131.566 3.0054 1.381424       6.710827  
1 1 1 13  6  11 o 52.814  1.6164 27.448  1.1499  31.167  2.9102  25.018  1.9012  55.679  2.6133 49.948  1.9032 5.731785       3.232887  
1 1 1 13  6  12 o 81.798  2.2533 66.744  2.5079  61.923  4.2361  73.740  6.1473  78.362  2.7029 85.235  3.6061 -6.873070      4.506623  
1 1 1 13  6  13 o 57.958  1.6926 33.206  1.3227  37.725  3.3392  30.242  2.1902  61.085  2.7333 54.831  1.9972 6.254044       3.385182  
1 1 1 13  6  14 f 53.132  1.6567 28.559  1.2446  29.292  2.5294  27.848  2.4502  53.802  2.3506 52.462  2.3352 1.339512       3.313403  
1 1 1 13  6  15 o 17.205  0.8908 2.9826  0.2160  2.7072  0.4336  3.2557  0.4302  16.408  1.3214 18.002  1.1949 -1.594629      1.781572  
1 1 1 13  6  16 o 27.909  1.5336 7.8082  0.5951  9.8739  1.3837  6.2496  1.0440  31.071  2.2267 24.748  2.1094 6.323376       3.067226  
1 1 1 13  6  17 o 21.802  1.1898 4.7554  0.3564  4.2501  0.6088  5.4688  0.8595  20.472  1.4869 23.132  1.8579 -2.660345      2.379601  
1 1 1 13  6  18 o 31.546  1.7698 10.556  0.7787  9.6470  1.6551  11.363  1.4705  30.087  2.7506 33.006  2.2277 -2.919121      3.539525  
1 1 1 13  6  19 o 9.6780  1.8757 1.0253  0.2554  0.8952  0.4297  1.2160  0.6299  9.0059  2.3579 10.350  2.9176 -1.344192      3.751316  
1 1 1 13  6  20 o 6.7761  1.5025 0.4525  0.1516  0.2426  0.2367  0.8268  0.4219  5.0776  1.8246 8.4746  2.3876 -3.397097      3.004925  
1 1 1 13  6  21 o 10.323  3.0673 1.4450  0.6789  1.4450  0.6789  ?       ?       10.323  3.0673 ?       ?      ?              ?         
1 1 1 13  7  0  o 150.717 2.4508 228.492 5.2114  229.376 10.866  227.677 10.014  150.962 3.5990 150.473 3.3276 0.4896698      4.901606  
1 1 1 13  7  1  o 98.267  2.1378 97.085  2.9686  93.396  5.9666  100.738 5.9081  96.397  3.0948 100.137 2.9500 -3.740433      4.275557  
1 1 1 13  7  2  f 31.931  1.2168 10.183  0.5477  9.0627  1.0393  11.431  1.1580  30.079  1.7276 33.782  1.7139 -3.702669      2.433527  
1 1 1 13  7  3  o 72.599  1.7296 53.050  1.7620  50.319  3.7214  55.506  3.3467  70.799  2.6281 74.398  2.2492 -3.598328      3.459152  
1 1 1 13  7  4  o 84.446  1.7612 70.911  2.0186  75.449  4.9291  67.763  3.4185  86.671  2.8436 82.222  2.0788 4.449020       3.522430  
1 1 1 13  7  5  o 64.232  1.8976 41.411  1.7232  42.443  3.5154  40.419  3.3801  65.015  2.7035 63.449  2.6636 1.565731       3.795239  
1 1 1 13  7  6  o 103.877 2.3611 108.528 3.4665  114.345 7.0707  102.934 6.8006  106.611 3.3161 101.143 3.3619 5.468048       4.722157  
1 1 1 13  7  7  o 37.683  1.5253 14.263  0.8105  12.979  1.6184  15.550  1.6235  35.977  2.2492 39.389  2.0608 -3.411160      3.050525  
1 1 1 13  7  8  o 135.640 2.7087 185.620 5.1774  184.941 9.8628  186.370 10.898  135.438 3.6411 135.842 4.0114 -0.4041748     5.417487  
1 1 1 13  7  9  o 80.895  1.5794 65.664  1.8054  64.670  3.6766  66.623  3.5472  80.287  2.2897 81.503  2.1761 -1.215996      3.158830  
1 1 1 13  7  10 o 68.737  1.7174 47.444  1.6665  47.906  3.4629  47.016  3.2126  69.049  2.5075 68.425  2.3475 0.6241913      3.434884  
1 1 1 13  7  11 o 62.151  1.5116 38.719  1.3237  37.826  2.5050  39.720  2.8072  61.402  2.0398 62.900  2.2314 -1.498650      3.023281  
1 1 1 13  7  12 o 29.126  1.4293 8.5189  0.5881  9.1653  1.2116  7.9092  1.1426  30.200  2.0060 28.052  2.0366 2.147848       2.858648  
1 1 1 13  7  13 o 26.748  1.3370 7.2033  0.5050  7.5265  0.9976  6.8719  1.0225  27.362  1.8230 26.135  1.9563 1.227362       2.674035  
1 1 1 13  7  14 o 46.407  1.6057 21.775  1.0523  22.110  2.1815  21.463  2.0328  46.737  2.3338 46.078  2.2059 0.6586189      3.211308  
1 1 1 13  7  15 o 20.724  1.2951 4.3078  0.3709  4.6291  0.8646  4.0664  0.6496  21.370  2.0228 20.078  1.6178 1.292072       2.590193  
1 1 1 13  7  16 o 66.300  2.2765 46.179  2.1008  45.247  4.6325  46.951  3.8441  65.361  3.5438 67.240  2.8585 -1.878326      4.552924  
1 1 1 13  7  17 o 21.615  1.4879 4.8809  0.4058  4.5204  1.0817  5.0974  0.6495  20.806  2.5996 22.424  1.4483 -1.618404      2.975833  
1 1 1 13  7  18 o 25.243  1.7715 6.3684  0.5863  8.6015  1.6299  5.1138  0.9157  28.293  2.8804 22.193  2.0631 6.099680       3.542989  
1 1 1 13  7  19 o 8.9401  1.5831 0.8785  0.2046  0.5896  0.3950  1.1891  0.4246  7.4280  2.3651 10.452  2.1051 -3.024112      3.166217  
1 1 1 13  7  20 o 12.281  1.6961 1.7353  0.2876  2.5279  0.6099  1.0282  0.5441  15.277  1.9962 9.2858  2.7426 5.990977       3.392112  
1 1 1 13  7  21 o 9.3491  3.1859 1.2156  0.7141  1.2156  0.7141  ?       ?       9.3491  3.1859 ?       ?      ?              ?         
1 1 1 13  8  0  f 136.596 2.1359 187.370 4.1223  181.643 7.9914  193.472 8.5144  134.452 2.9718 138.739 3.0685 -4.287033      4.271704  
1 1 1 13  8  1  o 100.597 2.0954 99.765  2.5774  108.048 7.6360  95.545  3.8905  103.554 3.6869 97.639  1.9923 5.915405       4.190798  
1 1 1 13  8  2  o 15.629  1.2018 2.2421  0.2434  3.4773  0.7095  1.5971  0.3705  18.629  1.9042 12.630  1.4666 5.998766       2.403535  
1 1 1 13  8  3  o 75.099  1.8474 56.711  1.9306  57.616  3.5186  55.612  4.2777  75.793  2.3212 74.405  2.8746 1.388123       3.694809  
1 1 1 13  8  4  o 83.368  2.0663 69.893  2.4079  70.565  4.4412  69.096  5.2596  83.842  2.6485 82.895  3.1725 0.9468536      4.132701  
1 1 1 13  8  5  o 95.510  2.1477 91.607  2.8619  92.637  6.3450  90.762  5.2135  95.953  3.3063 95.068  2.7420 0.8853378      4.295362  
1 1 1 13  8  6  o 50.423  1.5135 25.464  1.0775  26.164  2.2458  24.818  2.0712  51.085  2.1980 49.760  2.0812 1.325489       3.027006  
1 1 1 13  8  7  o 64.185  1.5939 41.208  1.4378  39.671  2.6731  42.996  3.1115  62.904  2.1247 65.466  2.3764 -2.561729      3.187739  
1 1 1 13  8  8  o 55.019  1.3883 30.439  1.0731  28.711  2.2468  32.019  2.0542  53.511  2.0994 56.528  1.8170 -3.017082      2.776510  
1 1 1 13  8  9  o 20.656  1.3506 4.2761  0.3944  4.1617  0.7775  4.3939  0.8006  20.375  1.9079 20.936  1.9121 -0.5606327     2.701147  
1 1 1 13  8  10 o 46.306  1.1696 21.398  0.7624  23.224  1.6454  19.822  1.4207  48.136  1.7092 44.477  1.5972 3.658676       2.339268  
1 1 1 13  8  11 f 39.086  1.2501 15.308  0.6417  15.275  1.0504  15.360  1.6490  39.053  1.3448 39.118  2.1077 -0.6476593E-01 2.500216  
1 1 1 13  8  12 o 51.482  1.4899 26.657  1.0687  26.656  1.9446  26.659  2.3726  51.509  1.8877 51.455  2.3055 0.5487442E-01  2.979707  
1 1 1 13  8  13 o 10.821  1.5050 1.1147  0.1983  1.6578  0.6046  0.8497  0.2951  12.593  2.4888 9.0493  1.6930 3.544184       3.010091  
1 1 1 13  8  14 o 22.083  1.3369 4.9294  0.4023  4.8422  0.9478  4.9938  0.6990  21.883  2.1655 22.282  1.5685 -0.3982620     2.673855  
1 1 1 13  8  15 o 20.008  1.2886 4.0279  0.3598  4.2677  0.8079  3.8354  0.6486  20.523  1.9682 19.492  1.6636 1.030790       2.577107  
1 1 1 13  8  16 f 52.181  1.7724 28.019  1.3072  26.873  2.6116  29.168  2.6172  51.083  2.5562 53.280  2.4560 -2.196674      3.544891  
1 1 1 13  8  17 o 44.660  3.4014 23.198  2.0694  24.837  3.7284  21.154  4.6509  47.446  3.9291 41.874  5.5534 5.571171       6.802781  
1 1 1 13  8  18 o 7.5001  1.6126 0.5874  0.1897  0.3864  0.4779  0.7197  0.3145  6.8182  2.5710 8.1821  1.9474 -1.363829      3.225294  
1 1 1 13  8  19 o 11.059  1.5829 1.3295  0.2433  1.0113  0.4606  1.6860  0.5158  9.4965  2.4180 12.621  2.0435 -3.124029      3.165834  
1 1 1 13  8  20 o 8.4369  1.9395 0.8281  0.2614  0.8768  0.4294  0.7524  0.6679  8.6757  2.3968 8.1980  3.0500 0.4776869      3.879091  
1 1 1 13  8  21 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 13  9  0  o 69.787  1.7720 48.894  1.7474  49.916  3.4449  47.843  3.5463  70.533  2.4420 69.041  2.5683 1.492561       3.543956  
1 1 1 13  9  1  o 35.469  1.1530 12.603  0.5778  11.874  1.1450  13.347  1.1665  34.432  1.6628 36.507  1.5976 -2.075737      2.305904  
1 1 1 13  9  2  o 152.990 2.2727 234.014 4.8081  246.692 11.131  224.374 8.4643  156.520 3.5558 149.461 2.8316 7.058304       4.545478  
1 1 1 13  9  3  o 114.476 1.9391 130.912 3.1091  139.984 6.8884  123.449 5.6667  118.041 2.9178 110.911 2.5546 7.130676       3.878112  
1 1 1 13  9  4  o 49.483  1.3091 24.534  0.9160  24.333  1.8409  24.734  1.8232  49.280  1.8678 49.686  1.8347 -0.4059944     2.618198  
1 1 1 13  9  5  o 45.688  1.4053 20.912  0.9044  21.069  1.9121  20.772  1.7159  45.845  2.0854 45.531  1.8843 0.3140221      2.810628  
1 1 1 13  9  6  o 32.872  1.3970 10.804  0.6473  11.349  1.3761  10.320  1.2221  33.650  2.0447 32.094  1.9040 1.556107       2.793926  
1 1 1 13  9  7  o 19.585  1.2660 3.8166  0.3484  4.3166  0.7638  3.3971  0.6407  20.755  1.8399 18.414  1.7396 2.340797       2.532081  
1 1 1 13  9  8  o 51.897  1.3772 27.046  1.0081  25.272  2.0426  28.774  1.9903  50.209  2.0341 53.586  1.8571 -3.377205      2.754347  
1 1 1 13  9  9  o 115.498 2.6104 134.525 4.2443  131.727 7.9953  137.691 9.0467  114.276 3.4982 116.719 3.8754 -2.443642      5.220784  
1 1 1 13  9  10 o 55.531  1.7059 30.826  1.3207  32.559  2.9746  29.443  2.3753  56.905  2.6136 54.157  2.1929 2.747711       3.411745  
1 1 1 13  9  11 o 24.462  1.2770 6.0080  0.4357  7.5851  0.9254  4.6050  0.8233  27.504  1.6822 21.421  1.9216 6.082409       2.553933  
1 1 1 13  9  12 o 44.534  1.4695 19.999  0.9178  20.668  1.7303  19.243  1.9547  45.350  1.9077 43.718  2.2356 1.631660       2.938909  
1 1 1 13  9  13 o 86.035  2.0584 75.190  2.4365  74.751  4.2898  75.767  5.6398  85.932  2.4960 86.138  3.2737 -0.2059174     4.116726  
1 1 1 13  9  14 o 8.1038  1.3624 0.6984  0.1576  0.4354  0.3755  0.8888  0.2717  6.8055  2.3101 9.4022  1.4448 -2.596751      2.724736  
1 1 1 13  9  15 o 48.694  2.0270 24.384  1.3939  26.378  2.8508  22.477  2.7276  50.666  2.8133 46.722  2.9190 3.944416       4.054022  
1 1 1 13  9  16 o 28.640  1.2888 8.3229  0.5138  8.3650  1.1456  8.2886  0.9317  28.663  1.9985 28.618  1.6278 0.4488564E-01  2.577536  
1 1 1 13  9  17 o 32.379  1.6918 10.804  0.7435  11.499  1.8090  10.318  1.2624  33.067  2.7353 31.692  1.9918 1.375662       3.383654  
1 1 1 13  9  18 o 29.011  2.3058 9.3999  0.8826  8.6174  2.1382  9.9499  1.5030  27.373  3.9058 30.650  2.4518 -3.277254      4.611546  
1 1 1 13  9  19 o 23.941  1.8817 6.2884  0.6241  6.8297  1.4401  5.8743  1.1015  24.601  2.9269 23.280  2.3657 1.321472       3.763381  
1 1 1 13  9  20 o 12.235  2.1627 1.8329  0.3420  1.7855  0.5106  1.9291  1.0357  12.782  1.9974 11.688  3.8367 1.093411       4.325459  
1 1 1 13  9  21 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 13  10 0  o 43.543  1.0430 18.980  0.6421  19.570  1.2999  18.404  1.2690  44.212  1.4701 42.874  1.4799 1.337311       2.085972  
1 1 1 13  10 1  o 58.783  1.5770 34.564  1.2921  33.798  2.3367  35.512  2.8903  58.072  2.0119 59.495  2.4290 -1.423618      3.154048  
1 1 1 13  10 2  o 68.500  1.4952 46.909  1.4435  44.392  2.7188  49.758  3.0772  66.552  2.0426 70.448  2.1841 -3.896126      2.990386  
1 1 1 13  10 3  o 27.404  1.4544 7.5278  0.5633  7.9220  1.1409  7.1433  1.1127  28.114  2.0291 26.695  2.0842 1.419262       2.908809  
1 1 1 13  10 4  o 80.281  2.4486 64.861  2.7789  63.305  5.4448  66.483  5.6758  79.302  3.4329 81.259  3.4924 -1.956932      4.897141  
1 1 1 13  10 5  f 98.823  2.3394 98.719  3.1983  102.476 5.7868  94.076  7.1502  101.008 2.8645 96.638  3.6995 4.369926       4.678849  
1 1 1 13  10 6  o 105.025 2.2151 110.942 3.1608  111.151 5.4413  110.651 7.5419  105.234 2.5854 104.816 3.5977 0.4180374      4.430288  
1 1 1 13  10 7  f 91.393  2.5822 84.338  3.3304  79.210  6.7242  89.371  6.5988  88.606  3.7944 94.179  3.5033 -5.572914      5.164393  
1 1 1 13  10 8  o 44.172  1.4692 19.548  0.9165  20.044  1.9043  19.088  1.7669  44.708  2.1296 43.636  2.0246 1.072727       2.938435  
1 1 1 13  10 9  o 19.772  1.3214 3.8705  0.3536  4.2078  0.8749  3.6417  0.5933  20.478  2.1363 19.066  1.5560 1.412119       2.642869  
1 1 1 13  10 10 o 55.096  1.5960 30.398  1.2351  29.329  2.2908  31.648  2.6803  54.061  2.1187 56.131  2.3875 -2.070004      3.192044  
1 1 1 13  10 11 o 88.667  2.1819 80.147  2.6554  84.970  4.7624  74.068  6.0018  91.844  2.5927 85.491  3.5102 6.353134       4.363882  
1 1 1 13  10 12 o 53.187  1.4764 28.334  1.1016  26.764  2.0220  30.213  2.4200  51.595  1.9595 54.779  2.2088 -3.184479      2.952704  
1 1 1 13  10 13 o 45.423  1.4006 20.847  0.8883  21.338  1.6411  20.268  1.9366  46.042  1.7821 44.803  2.1612 1.238140       2.801198  
1 1 1 13  10 14 o 59.741  1.7932 36.143  1.4905  38.282  3.3824  34.458  2.6648  61.212  2.7629 58.270  2.2866 2.942104       3.586337  
1 1 1 13  10 15 o 7.1210  1.4792 0.5228  0.1608  0.4164  0.3490  0.6137  0.2983  6.6072  2.2273 7.6348  1.9471 -1.027678      2.958341  
1 1 1 13  10 16 o 22.378  1.3537 5.0988  0.4280  5.0105  0.8312  5.1925  0.8824  22.187  1.8731 22.569  1.9548 -0.3816376     2.707349  
1 1 1 13  10 17 f 22.434  1.3968 5.2164  0.4359  4.7221  0.9346  5.6483  0.8168  21.359  2.1877 23.508  1.7373 -2.148478      2.793613  
1 1 1 13  10 18 o 8.9691  1.3854 0.8740  0.1707  0.9916  0.3262  0.7449  0.3581  9.6626  1.7527 8.2756  2.1460 1.386939       2.770741  
1 1 1 13  10 19 o 19.131  1.6120 3.8830  0.4077  3.5853  0.6623  4.3598  1.0606  18.472  1.7926 19.789  2.6798 -1.316837      3.224080  
1 1 1 13  10 20 o 8.2011  2.1623 0.7426  0.3267  1.1615  0.7994  0.4531  0.5524  9.4818  3.3588 6.9205  2.7240 2.561310       4.324600  
1 1 1 13  10 21 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 13  11 0  o 21.378  1.3793 4.4421  0.4051  3.2118  0.6904  6.1897  0.9807  17.903  1.9280 24.853  1.9730 -6.949303      2.758597  
1 1 1 13  11 1  o 89.044  1.4671 79.145  1.8306  83.674  4.0355  75.384  3.3506  91.352  2.2088 86.736  1.9315 4.616219       2.934155  
1 1 1 13  11 2  o 48.831  1.4049 23.846  0.9579  23.354  1.7425  24.447  2.1272  48.282  1.8045 49.381  2.1538 -1.098907      2.809872  
1 1 1 13  11 3  o 37.527  0.9970 14.093  0.5289  13.525  1.0374  14.684  1.0790  36.756  1.4112 38.298  1.4087 -1.542606      1.993952  
1 1 1 13  11 4  o 52.339  1.5075 27.463  1.1154  27.531  2.1966  27.392  2.2661  52.407  2.0957 52.270  2.1676 0.1371078      3.015085  
1 1 1 13  11 5  o 131.732 2.0005 175.699 3.6011  184.316 6.3706  164.495 8.2837  135.565 2.3497 127.900 3.2384 7.664413       4.000981  
1 1 1 13  11 6  o 115.501 2.8272 134.089 4.0525  132.658 6.2558  136.720 11.506  114.923 2.7217 116.079 4.9562 -1.155670      5.654340  
1 1 1 13  11 7  o 91.301  2.0283 83.828  2.6100  84.903  5.0043  82.656  5.4549  91.936  2.7216 90.666  3.0082 1.269775       4.056685  
1 1 1 13  11 8  o 69.175  1.7948 48.008  1.7534  49.682  3.6495  46.461  3.3748  70.328  2.5947 68.023  2.4806 2.304703       3.589678  
1 1 1 13  11 9  o 78.215  2.1163 61.402  2.3236  64.431  5.0685  58.838  4.2906  79.957  3.1695 76.473  2.8053 3.484741       4.232678  
1 1 1 13  11 10 o 84.337  1.9399 71.998  2.2763  76.293  4.2177  66.961  4.9451  87.143  2.4200 81.531  3.0327 5.611809       3.879877  
1 1 1 13  11 11 o 71.343  1.7611 51.224  1.7706  50.125  3.3555  52.452  3.7485  70.557  2.3778 72.129  2.5985 -1.572037      3.522241  
1 1 1 13  11 12 o 59.094  2.1165 35.197  1.7597  31.641  3.2632  39.359  3.8193  55.891  2.9192 62.296  3.0654 -6.405029      4.233046  
1 1 1 13  11 13 o 48.265  1.4721 23.403  0.9756  22.736  1.6974  24.303  2.2944  47.520  1.7860 49.010  2.3408 -1.490566      2.944288  
1 1 1 13  11 14 o 19.982  1.2113 4.0470  0.3344  3.8845  0.7525  4.1770  0.6018  19.596  1.9200 20.368  1.4774 -0.7718906     2.422653  
1 1 1 13  11 15 o 18.354  1.3225 3.2273  0.3115  4.2340  0.8988  2.6935  0.4767  20.370  2.2063 16.339  1.4587 4.030569       2.644923  
1 1 1 13  11 16 o 25.441  1.2635 6.5822  0.4538  6.9810  0.9521  6.2190  0.8669  26.167  1.8192 24.715  1.7539 1.452553       2.526994  
1 1 1 13  11 17 o 9.3180  1.3404 0.9400  0.1635  0.7558  0.4016  1.0664  0.2758  8.3825  2.3190 10.253  1.3448 -1.870924      2.680718  
1 1 1 13  11 18 o 26.022  2.1755 7.5077  0.7630  7.2790  1.8114  7.6742  1.3183  25.229  3.5900 26.814  2.4582 -1.585230      4.350964  
1 1 1 13  11 19 o 24.757  2.6752 7.6454  0.9361  7.3129  1.8287  7.9941  1.9179  24.215  3.7761 25.298  3.7906 -1.083488      5.350426  
1 1 1 13  11 20 o 15.668  5.7593 5.5621  2.3696  5.5621  2.3696  ?       ?       15.668  5.7593 ?       ?      ?              ?         
1 1 1 13  12 0  o 107.998 1.2652 116.822 1.9316  115.545 3.7916  118.150 3.9378  107.399 1.7652 108.598 1.8130 -1.198868      2.530378  
1 1 1 13  12 1  o 6.9813  1.4065 0.4966  0.1434  0.4771  0.2540  0.5218  0.3293  6.7872  1.8294 7.1754  2.1368 -0.3882422     2.812980  
1 1 1 13  12 2  o 39.532  1.0572 15.689  0.5880  14.850  1.2232  16.465  1.1322  38.509  1.5882 40.555  1.3959 -2.045715      2.114433  
1 1 1 13  12 3  o 42.646  1.3381 18.167  0.8016  17.426  1.4848  19.037  1.7420  41.708  1.7800 43.583  1.9985 -1.874905      2.676232  
1 1 1 13  12 4  o 107.658 2.1228 116.239 3.0910  117.731 7.4932  115.192 5.2615  108.160 3.4639 107.156 2.4550 1.003815       4.245697  
1 1 1 13  12 5  o 46.214  1.3196 21.423  0.8598  21.960  1.6600  20.845  1.7835  46.821  1.7727 45.607  1.9553 1.213348       2.639238  
1 1 1 13  12 6  o 26.483  1.3550 6.9368  0.5008  8.1351  1.1445  6.0043  0.8906  28.487  2.0088 24.479  1.8191 4.007952       2.710033  
1 1 1 13  12 7  o 89.635  1.9518 80.730  2.4669  80.318  5.1520  81.110  4.7333  89.397  2.8815 89.874  2.6333 -0.4764175     3.903509  
1 1 1 13  12 8  o 34.981  1.2879 12.370  0.6205  11.449  1.3910  13.111  1.1201  33.785  2.0587 36.178  1.5481 -2.392586      2.575773  
1 1 1 13  12 9  o 49.525  1.3410 24.584  0.9382  25.111  1.9412  24.091  1.8156  50.035  1.9399 49.015  1.8521 1.019646       2.682032  
1 1 1 13  12 10 o 78.245  1.8438 61.730  2.0148  63.038  3.7215  60.186  4.3935  79.196  2.3495 77.293  2.8421 1.902687       3.687531  
1 1 1 13  12 11 o 22.813  1.3286 5.3083  0.4125  5.7913  0.7366  4.6937  0.9375  24.028  1.5329 21.597  2.1704 2.430157       2.657134  
1 1 1 13  12 12 o 37.576  1.7585 14.096  0.9090  12.990  1.5662  15.625  2.1660  35.889  2.1820 39.263  2.7583 -3.373421      3.517017  
1 1 1 13  12 13 o 13.656  1.5679 1.9259  0.2931  1.6566  0.5918  2.1900  0.5805  12.579  2.4395 14.733  1.9702 -2.153936      3.135796  
1 1 1 13  12 14 o 36.874  1.4970 13.768  0.7786  13.009  1.4752  14.618  1.6487  35.814  2.0595 37.934  2.1732 -2.120209      2.994023  
1 1 1 13  12 15 o 20.637  1.1984 4.3141  0.3483  4.3644  0.7379  4.2691  0.6596  20.737  1.7792 20.537  1.6058 0.1994438      2.396733  
1 1 1 13  12 16 o 7.6757  1.2012 0.5910  0.1374  0.2198  0.2444  1.0675  0.3139  5.0963  1.8520 10.255  1.5303 -5.158821      2.402478  
1 1 1 13  12 17 o 9.2187  1.3970 0.9284  0.1825  0.5172  0.3801  1.3081  0.3510  7.1172  2.3243 11.320  1.5505 -4.203074      2.794007  
1 1 1 13  12 18 o 13.409  1.6867 1.7751  0.2600  2.5177  0.8603  1.4535  0.3726  14.926  2.9876 11.891  1.5665 3.034364       3.373368  
1 1 1 13  12 19 o 19.101  1.3999 3.9259  0.3776  4.0036  0.7386  3.8447  0.7724  19.342  1.9094 18.861  2.0476 0.4802170      2.799755  
1 1 1 13  12 20 o 9.2918  3.1081 1.1479  0.6797  1.1479  0.6797  ?       ?       9.2918  3.1081 ?       ?      ?              ?         
1 1 1 13  13 0  o 83.306  1.7985 69.640  2.1081  69.451  3.9806  69.853  4.4815  83.203  2.3921 83.409  2.6865 -0.2050858     3.597094  
1 1 1 13  13 1  o 152.667 2.2048 234.339 4.7601  235.195 9.5728  233.492 9.4682  152.942 3.1296 152.393 3.1065 0.5487061      4.409588  
1 1 1 13  13 2  o 72.867  1.7233 53.511  1.7620  57.383  3.3845  49.306  3.6753  75.648  2.2370 70.086  2.6220 5.561623       3.446584  
1 1 1 13  13 3  o 92.784  2.0282 85.830  2.5889  91.157  6.0989  81.902  4.4985  95.217  3.2027 90.351  2.4895 4.865898       4.056400  
1 1 1 13  13 4  o 97.136  1.9687 94.904  2.6825  96.880  5.0351  92.649  5.7412  98.251  2.5624 96.020  2.9896 2.231552       3.937414  
1 1 1 13  13 5  o 82.468  2.4816 68.499  2.8460  68.313  5.1455  68.729  6.3684  82.407  3.1220 82.529  3.8583 -0.1222153     4.963201  
1 1 1 13  13 6  o 58.733  1.5716 34.682  1.2971  36.015  2.4715  33.211  2.7297  59.935  2.0618 57.531  2.3724 2.404598       3.143165  
1 1 1 13  13 7  o 58.950  1.7695 34.946  1.4715  37.967  2.9548  31.950  2.9313  61.501  2.4023 56.399  2.5987 5.101486       3.538907  
1 1 1 13  13 8  o 29.801  1.2441 8.8998  0.5234  9.7263  1.0739  8.1139  1.0210  31.152  1.7236 28.450  1.7944 2.701790       2.488105  
1 1 1 13  13 9  o 14.790  1.3301 2.1972  0.2774  2.2872  0.5394  2.1020  0.5709  15.105  1.7856 14.476  1.9720 0.6282530      2.660266  
1 1 1 13  13 10 o 58.440  1.2678 34.336  1.0392  35.182  1.9524  33.374  2.2216  59.227  1.6483 57.654  1.9267 1.572948       2.535501  
1 1 1 13  13 11 f 25.018  1.1557 6.2549  0.4049  5.9538  0.7390  6.6198  0.8957  24.361  1.5167 25.675  1.7443 -1.313164      2.311466  
1 1 1 13  13 12 o 53.868  1.6839 29.291  1.2495  28.900  2.1991  29.805  2.8935  53.531  2.0541 54.205  2.6690 -0.6742821     3.367891  
1 1 1 13  13 13 o 40.785  1.6693 16.799  0.9536  17.830  2.1086  15.947  1.7407  41.883  2.5173 39.686  2.1931 2.196812       3.338649  
1 1 1 13  13 14 o 44.464  1.4911 20.068  0.9373  20.879  1.9092  19.286  1.8412  45.347  2.1051 43.581  2.1125 1.766014       2.982264  
1 1 1 13  13 15 o 11.886  1.3804 1.4932  0.2000  1.3480  0.5357  1.5797  0.3191  11.249  2.4492 12.523  1.2742 -1.273976      2.760806  
1 1 1 13  13 16 o 14.010  1.1996 1.9630  0.2184  2.1658  0.5880  1.8432  0.3475  14.519  2.0250 13.502  1.2867 1.016745       2.399217  
1 1 1 13  13 17 o 13.475  1.4013 1.8111  0.2557  2.3529  0.6559  1.4649  0.4191  15.014  2.1845 11.936  1.7558 3.078125       2.802675  
1 1 1 13  13 18 o 10.204  1.7853 1.1347  0.2321  1.2380  0.6821  1.0815  0.3517  10.361  3.0737 10.047  1.8169 0.3144627      3.570524  
1 1 1 13  13 19 o 9.7647  1.6425 1.1081  0.2264  1.3426  0.4349  0.8535  0.4721  10.977  2.0572 8.5529  2.5612 2.423672       3.285074  
1 1 1 13  13 20 o 5.1451  2.3484 -0.1437 0.5421  -0.1437 0.5421  ?       ?       5.1451  2.3484 ?       ?      ?              ?         
1 1 1 13  14 0  o 19.062  1.1503 3.4542  0.2940  2.6561  0.4714  4.7763  0.7810  16.288  1.4472 21.836  1.7884 -5.547194      2.300607  
1 1 1 13  14 1  f 77.084  1.7533 59.574  1.8994  58.978  3.5577  60.256  4.0751  76.686  2.3197 77.481  2.6298 -0.7940826     3.506646  
1 1 1 13  14 2  o 95.741  1.7771 92.073  2.4022  97.904  4.7952  86.219  4.8137  98.793  2.4269 92.689  2.5967 6.103409       3.554238  
1 1 1 13  14 3  o 91.573  2.2162 84.282  2.8479  83.959  5.3085  84.656  6.1438  91.419  2.9034 91.727  3.3490 -0.3085938     4.432305  
1 1 1 13  14 4  o 118.788 1.7178 141.604 2.8780  141.650 6.0106  141.562 5.5222  118.788 2.5300 118.787 2.3244 0.9460449E-03  3.435646  
1 1 1 13  14 5  o 58.394  1.5365 34.196  1.2686  34.109  2.5026  34.286  2.5726  58.321  2.1455 58.467  2.2000 -0.1466751     3.073018  
1 1 1 13  14 6  o 101.316 2.5840 103.452 3.7004  105.377 7.5795  101.615 7.2303  102.225 3.7073 100.408 3.6005 1.817276       5.167923  
1 1 1 13  14 7  o 41.187  1.0838 16.990  0.6302  17.087  1.3057  16.899  1.2183  41.299  1.5808 41.076  1.4830 0.2234497      2.167521  
1 1 1 13  14 8  o 70.758  1.6219 49.988  1.5889  47.904  2.8054  52.710  3.6642  69.099  2.0300 72.416  2.5300 -3.317291      3.243725  
1 1 1 13  14 9  o 88.045  2.2619 78.048  2.5988  77.560  4.2197  78.830  6.7655  87.853  2.4016 88.237  3.8337 -0.3837662     4.523819  
1 1 1 13  14 10 o 22.322  1.2953 5.0016  0.4045  4.9822  0.7446  5.0248  0.8854  22.282  1.6708 22.361  1.9799 -0.7936478E-01 2.590627  
1 1 1 13  14 11 o 23.536  1.3897 5.4774  0.4544  4.6831  0.7946  6.5385  1.0616  21.585  1.8406 25.487  2.0826 -3.901787      2.779364  
1 1 1 13  14 12 o 46.807  1.3591 22.067  0.8629  21.994  1.4790  22.169  2.0713  46.773  1.5811 46.841  2.2110 -0.6764984E-01 2.718149  
1 1 1 13  14 13 o 31.292  1.3106 9.9367  0.5746  11.722  1.1704  8.2145  1.1289  34.088  1.7167 28.495  1.9809 5.593334       2.621264  
1 1 1 13  14 14 o 45.199  2.1763 21.102  1.3216  21.397  3.2398  20.899  2.2321  45.191  3.5846 45.206  2.4688 -0.1580811E-01 4.352522  
1 1 1 13  14 15 o 29.921  1.2501 9.1286  0.5194  8.7490  1.1486  9.4420  0.9481  29.298  1.9602 30.544  1.5520 -1.245951      2.500230  
1 1 1 13  14 16 o 21.969  1.4635 4.9230  0.4475  4.4846  0.7933  5.4902  1.0266  20.911  1.8968 23.028  2.2291 -2.116570      2.926914  
1 1 1 13  14 17 o 16.480  1.9860 3.0646  0.3629  2.6909  1.1015  3.2482  0.5412  15.143  3.6701 17.818  1.5187 -2.674612      3.971953  
1 1 1 13  14 18 o 12.239  1.3374 1.5783  0.2304  1.5705  0.4856  1.5853  0.4385  12.175  1.9944 12.302  1.7823 -0.1269541     2.674722  
1 1 1 13  14 19 o 8.9008  1.4829 0.8986  0.1825  0.9386  0.3985  0.8649  0.3366  9.0297  2.2194 8.7718  1.9673 0.2579699      2.965838  
1 1 1 13  14 20 o 7.8915  2.9923 0.7910  0.6503  0.7910  0.6503  ?       ?       7.8915  2.9923 ?       ?      ?              ?         
1 1 1 13  15 0  o 53.247  1.4451 28.306  1.0763  29.679  2.3875  27.179  1.9598  54.409  2.1940 52.084  1.8813 2.324909       2.890160  
1 1 1 13  15 1  o 10.341  1.7602 1.1219  0.2580  1.4062  0.5079  0.8282  0.5245  11.646  2.2612 9.0365  2.6981 2.609857       3.520344  
1 1 1 13  15 2  f 76.346  1.8776 58.795  1.9922  61.267  3.6534  55.830  4.3816  78.153  2.3373 74.538  2.9392 3.615120       3.755232  
1 1 1 13  15 3  o 29.985  1.5917 9.0071  0.6739  8.2951  1.3011  9.7722  1.3981  28.757  2.2623 31.213  2.2396 -2.456539      3.183409  
1 1 1 13  15 4  o 25.666  1.3050 6.6062  0.4729  6.4343  0.9673  6.7705  0.9253  25.337  1.9089 25.995  1.7799 -0.6574059     2.609967  
1 1 1 13  15 5  o 105.572 2.5474 112.311 3.7752  112.490 8.1225  112.156 7.0534  105.594 3.8461 105.551 3.3412 0.4275513E-01  5.094747  
1 1 1 13  15 6  o 60.633  1.9062 37.301  1.5519  38.943  2.6604  35.001  3.7245  62.307  2.1350 58.959  3.1585 3.347950       3.812407  
1 1 1 13  15 7  o 36.980  1.2170 13.706  0.6364  13.607  1.2653  13.806  1.2805  36.846  1.7169 37.114  1.7251 -0.2674408     2.433916  
1 1 1 13  15 8  o 88.422  2.2402 78.725  2.7919  77.302  5.3019  80.307  5.8973  87.609  3.0259 89.235  3.3044 -1.625710      4.480475  
1 1 1 13  15 9  o 43.142  1.3613 18.697  0.8297  18.050  1.6784  19.330  1.6408  42.399  1.9794 43.885  1.8694 -1.486641      2.722601  
1 1 1 13  15 10 o 85.869  2.2094 74.809  2.6555  75.849  4.9321  73.595  5.7531  86.612  2.8472 85.125  3.3792 1.487602       4.418820  
1 1 1 13  15 11 o 8.4978  1.2397 0.7532  0.1440  0.7395  0.2952  0.7663  0.2812  8.4118  1.8064 8.5838  1.6984 -0.1720228     2.479434  
1 1 1 13  15 12 f 23.193  1.2166 5.3925  0.3868  5.2555  0.6713  5.5788  0.9127  22.868  1.4678 23.517  1.9406 -0.6491623     2.433148  
1 1 1 13  15 13 o 27.753  1.1351 7.7762  0.4423  7.6453  0.9441  7.8915  0.8323  27.516  1.7155 27.990  1.4868 -0.4731617     2.270151  
1 1 1 13  15 14 o 13.816  1.1808 1.9343  0.2304  1.8906  0.4708  1.9762  0.4512  13.658  1.7237 13.975  1.6142 -0.3172712     2.361535  
1 1 1 13  15 15 o 14.378  1.1200 2.0975  0.2263  2.1207  0.4849  2.0771  0.4245  14.440  1.6792 14.317  1.4824 0.1224718      2.239899  
1 1 1 13  15 16 o 9.2792  1.3171 0.9424  0.1664  0.5906  0.3588  1.2464  0.3102  7.4799  2.2315 11.079  1.3999 -3.598685      2.634218  
1 1 1 13  15 17 o 16.592  1.4414 2.9099  0.3241  2.6735  0.7509  3.0894  0.5701  15.865  2.3666 17.318  1.6461 -1.452852      2.882736  
1 1 1 13  15 18 o 13.505  1.3143 1.9213  0.2493  1.8416  0.4623  2.0147  0.5412  13.245  1.7453 13.766  1.9657 -0.5213795     2.628672  
1 1 1 13  15 19 o 19.866  3.3775 6.3138  0.9466  5.3945  1.8929  7.2335  1.8936  17.688  5.0811 22.044  4.4510 -4.355484      6.754953  
1 1 1 13  15 20 o 6.1308  2.6676 0.2394  0.6110  0.2394  0.6110  ?       ?       6.1308  2.6676 ?       ?      ?              ?         
1 1 1 13  16 0  o 104.786 2.2662 110.445 3.3575  110.104 6.6253  110.795 6.8070  104.629 3.1661 104.942 3.2432 -0.3126450     4.532390  
1 1 1 13  16 1  o 151.490 1.9661 230.665 4.2045  226.955 8.6575  234.168 8.1745  150.280 2.8805 152.700 2.6767 -2.420486      3.932120  
1 1 1 13  16 2  o 41.437  1.3019 17.206  0.7627  17.843  1.5409  16.581  1.5103  42.198  1.8259 40.677  1.8564 1.520584       2.603841  
1 1 1 13  16 3  o 91.850  1.9239 84.493  2.4051  86.366  5.7605  83.150  4.1291  92.658  3.1085 91.043  2.2677 1.615593       3.847710  
1 1 1 13  16 4  o 141.196 2.1136 200.716 4.1848  196.499 8.9804  204.395 7.8366  139.746 3.2131 142.645 2.7469 -2.898285      4.227226  
1 1 1 13  16 5  o 29.275  1.4873 8.6163  0.6083  8.8368  1.1263  8.3573  1.3225  29.691  1.8967 28.859  2.2913 0.8326187      2.974509  
1 1 1 13  16 6  o 26.197  1.2170 7.0627  0.4253  5.8734  0.9884  7.9610  0.7466  24.197  2.0424 28.197  1.3240 -3.999443      2.434025  
1 1 1 13  16 7  o 77.212  2.0843 60.459  2.2095  63.292  3.9431  56.849  5.0253  79.361  2.4843 75.063  3.3474 4.298233       4.168576  
1 1 1 13  16 8  o 60.651  1.6289 36.873  1.3759  36.149  2.4841  37.771  3.0840  60.012  2.0697 61.290  2.5159 -1.277920      3.257778  
1 1 1 13  16 9  o 51.972  1.4890 27.136  1.0884  26.789  2.0449  27.532  2.3271  51.634  1.9802 52.311  2.2243 -0.6776161     2.978007  
1 1 1 13  16 10 o 55.809  1.5861 31.217  1.2146  30.281  2.1085  32.488  2.8646  54.882  1.9210 56.736  2.5245 -1.854767      3.172282  
1 1 1 13  16 11 o 44.563  1.4722 20.039  0.9276  20.163  1.8346  19.912  1.8762  44.709  2.0517 44.418  2.1119 0.2903709      2.944421  
1 1 1 13  16 12 o 37.159  1.4581 13.465  0.6874  12.154  1.0558  15.913  1.9697  34.755  1.5189 39.563  2.4894 -4.808552      2.916178  
1 1 1 13  16 13 o 40.122  2.1088 16.675  1.1274  16.150  2.7697  17.034  1.9014  39.352  3.5190 40.892  2.3249 -1.539478      4.217674  
1 1 1 13  16 14 o 15.531  1.4170 2.4813  0.3057  2.1719  0.6495  2.7564  0.5774  14.574  2.2284 16.488  1.7510 -1.914083      2.834023  
1 1 1 13  16 15 o 38.044  1.9450 15.236  1.0396  15.971  1.9926  14.433  2.1737  39.136  2.5457 36.952  2.9412 2.184128       3.889929  
1 1 1 13  16 16 o 29.376  1.6235 9.0677  0.6384  8.8080  1.5516  9.2492  1.0846  28.770  2.6965 29.983  1.8087 -1.213133      3.246968  
1 1 1 13  16 17 o 8.8608  1.3820 0.8255  0.1621  1.0053  0.4068  0.7064  0.2694  9.5963  2.1702 8.1254  1.7117 1.470948       2.764012  
1 1 1 13  16 18 o 15.238  1.4689 2.5717  0.2994  3.0783  0.5797  2.0307  0.6191  17.085  1.6965 13.391  2.3983 3.693357       2.937703  
1 1 1 13  16 19 o 6.2265  1.5979 0.3769  0.1822  0.1699  0.5243  0.4871  0.2792  5.8957  2.5158 6.5572  1.9707 -0.6615362     3.195754  
1 1 1 13  17 0  o 57.257  1.4554 32.811  1.1716  31.957  2.1881  33.795  2.5219  56.465  1.9376 58.049  2.1723 -1.583797      2.910840  
1 1 1 13  17 1  o 47.335  1.1630 22.431  0.7775  22.041  1.5036  22.849  1.6101  46.911  1.6026 47.759  1.6857 -0.8477707     2.325941  
1 1 1 13  17 2  o 39.945  1.2747 15.979  0.7153  15.864  1.3376  16.112  1.5374  39.795  1.6805 40.095  1.9172 -0.2994270     2.549486  
1 1 1 13  17 3  o 85.095  2.1426 73.040  2.5588  76.430  4.8637  69.277  5.3996  87.221  2.7882 82.969  3.2540 4.251923       4.285134  
1 1 1 13  17 4  o 121.471 2.5333 148.654 4.3139  150.908 9.3832  146.736 7.9851  122.247 3.8378 120.696 3.3080 1.551117       5.066682  
1 1 1 13  17 5  o 29.911  1.1762 8.9914  0.4953  9.5896  0.9658  8.3617  1.0167  30.939  1.5608 28.884  1.7600 2.055712       2.352333  
1 1 1 13  17 6  o 19.924  1.2264 3.8142  0.3079  4.5998  0.8984  3.4045  0.4685  21.410  2.0980 18.439  1.2705 2.970247       2.452708  
1 1 1 13  17 7  o 17.187  1.2651 2.9547  0.3032  3.7677  0.6539  2.2518  0.5653  19.389  1.6862 14.985  1.8863 4.403892       2.530157  
1 1 1 13  17 8  o 62.052  1.4360 38.665  1.2598  39.966  2.5684  37.412  2.4724  63.076  2.0360 61.029  2.0256 2.047478       2.872005  
1 1 1 13  17 9  o 39.905  1.0442 16.018  0.5817  16.496  1.0761  15.456  1.2662  40.566  1.3263 39.244  1.6132 1.322338       2.088447  
1 1 1 13  17 10 o 53.256  1.6680 28.680  1.2227  28.895  2.1634  28.400  2.8120  53.557  2.0198 52.955  2.6551 0.6021080      3.336005  
1 1 1 13  17 11 o 49.718  1.7726 24.810  1.1491  23.968  1.8488  26.192  3.0360  48.762  1.8957 50.674  2.9957 -1.911289      3.545129  
1 1 1 13  17 12 o 5.6945  1.1475 0.3169  0.1085  0.0866  0.2307  0.5215  0.2049  4.3264  1.7402 7.0626  1.4964 -2.736246      2.295096  
1 1 1 13  17 13 o 12.473  1.0494 1.5676  0.1818  1.5836  0.4094  1.5548  0.3271  12.519  1.6350 12.428  1.3160 0.9185886E-01  2.098830  
1 1 1 13  17 14 o 47.444  1.9333 23.313  1.2951  25.015  2.7077  21.754  2.4824  49.085  2.7582 45.804  2.7098 3.281509       3.866640  
1 1 1 13  17 15 o 30.814  1.8973 9.9005  0.8073  10.584  1.8788  9.3858  1.4156  31.569  2.9757 30.058  2.3547 1.510599       3.794667  
1 1 1 13  17 16 f 6.3145  1.5890 0.3343  0.1848  0.1194  0.3422  0.5864  0.4016  5.1460  2.1001 7.4830  2.3852 -2.336933      3.177964  
1 1 1 13  17 17 o 22.778  1.6385 5.6052  0.5194  5.2078  1.1192  5.9494  0.9693  21.845  2.5616 23.712  2.0439 -1.866907      3.277093  
1 1 1 13  17 18 o 7.8378  1.7231 0.6978  0.2081  0.7570  0.4745  0.6516  0.3706  8.0964  2.5938 7.5792  2.2691 0.5171309      3.446189  
1 1 1 13  17 19 o 9.8139  3.5584 1.4365  0.9019  1.4365  0.9019  ?       ?       9.8139  3.5584 ?       ?      ?              ?         
1 1 1 13  18 0  o 38.242  1.2304 14.684  0.6625  13.965  1.3740  15.354  1.2794  37.331  1.8402 39.152  1.6339 -1.820770      2.460888  
1 1 1 13  18 1  o 48.325  1.3371 23.318  0.9086  24.781  1.9691  22.065  1.6869  49.722  1.9801 46.928  1.7974 2.794182       2.674174  
1 1 1 13  18 2  o 52.217  1.4137 27.326  1.0433  28.856  2.1286  25.854  2.0462  53.652  1.9837 50.783  2.0147 2.869343       2.827342  
1 1 1 13  18 3  o 85.749  1.9876 74.098  2.4012  78.102  4.6748  69.870  4.9369  88.162  2.6513 83.337  2.9620 4.824966       3.975291  
1 1 1 13  18 4  o 30.992  1.2425 9.5752  0.5350  9.1637  0.9529  10.102  1.2201  30.244  1.5754 31.740  1.9219 -1.496531      2.485085  
1 1 1 13  18 5  o 67.363  1.5277 45.919  1.3988  47.964  2.4459  43.188  3.2672  69.170  1.7681 65.556  2.4919 3.614365       3.055425  
1 1 1 13  18 6  o 84.653  2.1901 72.712  2.5868  78.741  4.8864  65.930  5.4968  88.474  2.7615 80.833  3.4001 7.640297       4.380260  
1 1 1 13  18 7  f 67.779  1.6352 46.210  1.5242  46.385  2.6874  45.981  3.5215  67.975  1.9768 67.583  2.6053 0.3920898      3.270340  
1 1 1 13  18 8  f 40.902  1.2768 16.950  0.7044  17.689  1.2156  15.933  1.6749  42.001  1.4471 39.803  2.1040 2.198570       2.553568  
1 1 1 13  18 9  o 63.926  2.0293 41.083  1.8076  38.583  3.2339  44.251  4.0986  61.802  2.6164 66.051  3.1026 -4.248791      4.058502  
1 1 1 13  18 10 o 61.697  2.5803 39.238  2.1822  40.036  3.8509  38.194  5.0359  62.665  3.0726 60.730  4.1461 1.934238       5.160546  
1 1 1 13  18 11 o 23.549  1.2094 5.6242  0.3890  5.8414  0.6852  5.3389  0.8999  24.106  1.4213 22.992  1.9570 1.113813       2.418716  
1 1 1 13  18 12 o 24.816  1.3854 6.3801  0.4420  6.8456  0.7266  5.6572  1.1283  26.078  1.3932 23.555  2.3951 2.522614       2.770786  
1 1 1 13  18 13 o 49.761  2.0842 25.736  1.4643  27.083  3.0630  24.502  2.8055  50.968  3.0048 48.553  2.8891 2.414951       4.168424  
1 1 1 13  18 14 o 19.117  1.3371 3.7849  0.3464  3.4201  0.8002  4.0634  0.6109  18.222  2.1957 20.013  1.5263 -1.791344      2.674104  
1 1 1 13  18 15 o 19.226  1.6079 3.8856  0.4298  3.3588  0.9013  4.3658  0.8216  17.880  2.5205 20.571  1.9971 -2.690123      3.215762  
1 1 1 13  18 16 o 11.602  1.4115 1.4204  0.2242  1.4777  0.4914  1.3724  0.4122  11.690  2.1830 11.514  1.7900 0.1763382      2.823049  
1 1 1 13  18 17 o 7.3573  1.4025 0.5420  0.1583  1.0341  0.3844  0.1973  0.2692  9.6951  2.0460 5.0195  1.9189 4.675629       2.805043  
1 1 1 13  18 18 o 15.120  2.3178 2.9922  0.4431  2.5522  1.2297  3.2401  0.6927  13.045  4.1751 17.195  2.0143 -4.150273      4.635652  
1 1 1 13  18 19 o 7.0983  2.8709 0.5477  0.6328  0.5477  0.6328  ?       ?       7.0983  2.8709 ?       ?      ?              ?         
1 1 1 13  19 0  o 66.156  2.0733 44.262  1.6765  44.826  2.5743  43.209  4.8070  66.870  1.9248 65.442  3.6727 1.427979       4.146512  
1 1 1 13  19 1  o 61.702  1.5948 38.304  1.3734  39.299  2.5351  37.126  2.9969  62.601  2.0248 60.804  2.4644 1.796520       3.189528  
1 1 1 13  19 2  o 27.465  1.3981 7.5022  0.5382  6.7464  0.9765  8.4301  1.1988  25.941  1.8822 28.990  2.0677 -3.049253      2.796106  
1 1 1 13  19 3  o 15.179  0.9965 2.3050  0.2135  2.2402  0.4097  2.3756  0.4460  14.957  1.3696 15.401  1.4479 -0.4439678     1.993092  
1 1 1 13  19 4  o 99.105  2.0763 99.305  2.8229  101.892 4.9911  95.937  6.4982  100.695 2.4783 97.516  3.3319 3.178734       4.152505  
1 1 1 13  19 5  o 75.646  1.9676 57.779  2.0724  59.757  3.8093  55.419  4.5450  77.119  2.4697 74.173  3.0638 2.946106       3.935253  
1 1 1 13  19 6  o 50.436  1.2731 25.515  0.9080  25.714  1.8075  25.315  1.8245  50.634  1.7848 50.237  1.8159 0.3970451      2.546159  
1 1 1 13  19 7  o 36.406  1.2040 13.447  0.5732  13.965  0.9470  12.652  1.4525  37.333  1.2683 35.480  2.0469 1.853069       2.407995  
1 1 1 13  19 8  o 50.115  1.8068 25.404  1.1705  25.592  1.8893  25.097  3.0765  50.465  1.8719 49.765  3.0910 0.6994972      3.613672  
1 1 1 13  19 9  o 100.024 3.2429 104.123 4.5500  104.729 8.5081  103.425 9.7806  100.629 4.2275 99.419  4.9188 1.209084       6.485882  
1 1 1 13  19 10 o 24.205  1.2402 5.8760  0.4020  5.7768  0.6725  6.0234  0.9996  23.982  1.4021 24.428  2.0461 -0.4457474     2.480430  
1 1 1 13  19 11 o 52.086  1.9508 27.731  1.3725  27.535  2.3367  28.010  3.3260  52.067  2.2439 52.104  3.1917 -0.3754807E-01 3.901521  
1 1 1 13  19 12 o 41.184  2.0408 17.687  1.0637  18.303  1.7014  16.659  2.8377  42.470  2.0031 39.898  3.5563 2.572338       4.081586  
1 1 1 13  19 13 o 48.356  2.3434 24.593  1.5859  24.169  3.4278  24.959  2.9515  47.766  3.5881 48.945  3.0151 -1.178448      4.686717  
1 1 1 13  19 14 o 33.862  1.8774 12.005  0.8766  12.026  2.0066  11.990  1.5565  33.690  2.9781 34.034  2.2867 -0.3442116     3.754749  
1 1 1 13  19 15 o 8.1048  1.6786 0.6609  0.2069  1.0831  0.4987  0.3615  0.3537  9.9416  2.5072 6.2681  2.2327 3.673510       3.357204  
1 1 1 13  19 16 o 20.513  1.5689 4.4552  0.4530  4.7027  0.8808  4.1930  0.9328  21.167  2.0807 19.858  2.3487 1.308218       3.137763  
1 1 1 13  19 17 o 7.0788  1.6608 0.5158  0.1858  0.3499  0.3047  0.7750  0.4759  5.9178  2.0760 8.2399  2.5928 -2.322100      3.321509  
1 1 1 13  19 18 o 7.0746  1.4774 0.5619  0.1547  0.4686  0.2687  0.6884  0.3643  6.4622  1.9317 7.6870  2.2361 -1.224800      2.954882  
1 1 1 13  19 19 o 4.5192  2.1193 -0.2695 0.4856  -0.2695 0.4856  ?       ?       4.5192  2.1193 ?       ?      ?              ?         
1 1 1 13  20 0  o 119.253 2.3633 142.827 3.8869  147.829 9.0191  139.039 6.8307  120.960 3.7281 117.546 2.9055 3.414665       4.726631  
1 1 1 13  20 1  o 51.744  1.5351 27.350  1.0368  29.076  1.7246  24.747  2.5998  53.870  1.6007 49.617  2.6198 4.252224       3.070138  
1 1 1 13  20 2  o 84.092  2.0534 71.198  2.4340  71.505  4.6574  70.862  5.0983  84.308  2.7621 83.875  3.0392 0.4327164      4.106858  
1 1 1 13  20 3  o 88.682  2.3682 77.572  2.7795  71.128  4.4889  88.049  7.2989  84.098  2.6688 93.265  3.9130 -9.166451      4.736497  
1 1 1 13  20 4  o 65.766  1.5899 43.660  1.4475  45.553  2.6285  41.341  3.2218  67.393  1.9501 64.139  2.5116 3.254265       3.179808  
1 1 1 13  20 5  o 23.647  1.3874 5.6144  0.4629  6.1844  0.9451  5.0673  0.9072  24.827  1.9035 22.468  2.0189 2.358566       2.774718  
1 1 1 13  20 6  o 21.059  1.3851 4.4950  0.4055  4.9069  0.7603  4.0241  0.8690  22.113  1.7192 20.004  2.1721 2.108347       2.770175  
1 1 1 13  20 7  o 58.492  1.6217 34.771  1.2156  35.714  1.9570  33.226  3.2085  59.650  1.6404 57.333  2.7981 2.317020       3.243488  
1 1 1 13  20 8  o 8.6359  1.0497 0.7541  0.1240  0.5868  0.2263  0.9570  0.2745  7.5054  1.5597 9.7664  1.4051 -2.261010      2.099327  
1 1 1 13  20 9  o 12.917  1.2757 1.6787  0.2203  1.6737  0.3693  1.6861  0.5461  12.909  1.4305 12.924  2.1127 -0.1472950E-01 2.551423  
1 1 1 13  20 10 o 21.734  1.2236 4.7884  0.3663  4.9748  0.6563  4.5530  0.8290  22.239  1.4755 21.229  1.9524 1.009983       2.447264  
1 1 1 13  20 11 o 21.979  1.4598 4.9361  0.4463  5.2885  0.8310  4.5273  0.9640  22.868  1.8169 21.090  2.2855 1.778126       2.919680  
1 1 1 13  20 12 f 23.175  1.4678 5.3605  0.4403  4.9938  0.6960  5.9918  1.1983  22.219  1.5662 24.131  2.4829 -1.912209      2.935606  
1 1 1 13  20 13 o 17.510  0.9802 2.8881  0.2160  2.3646  0.3234  3.9414  0.6507  15.326  1.0551 19.694  1.6521 -4.367048      1.960318  
1 1 1 13  20 14 o 17.713  1.2055 3.1557  0.2960  4.2315  0.6776  2.3212  0.5257  20.361  1.6640 15.065  1.7446 5.295821       2.410918  
1 1 1 13  20 15 o 20.189  1.6572 4.3021  0.4707  4.9612  0.9759  3.6879  0.9093  21.726  2.2458 18.652  2.4376 3.074661       3.314477  
1 1 1 13  20 16 o 12.084  1.5132 1.5816  0.2515  1.3400  0.4924  1.8338  0.5142  10.982  2.3143 13.185  1.9500 -2.202883      3.026302  
1 1 1 13  20 17 o 9.3554  1.4031 0.9442  0.1683  1.1381  0.4521  0.8291  0.2681  9.9527  2.3131 8.7580  1.5889 1.194692       2.806250  
1 1 1 13  20 18 f 10.078  2.0310 1.3045  0.2801  1.3578  0.8893  1.2801  0.4088  9.6188  3.5289 10.538  2.0118 -0.9187374     4.062059  
1 1 1 13  21 0  o 46.753  1.4344 21.927  0.9456  22.003  1.9802  21.858  1.8100  46.824  2.1145 46.682  1.9387 0.1419563      2.868731  
1 1 1 13  21 1  o 75.366  1.8739 56.924  1.9884  53.607  3.7156  60.744  4.2772  73.029  2.5440 77.704  2.7523 -4.675690      3.747883  
1 1 1 13  21 2  f 57.182  1.5371 32.821  1.2423  31.238  2.4599  34.437  2.5098  55.786  2.2048 58.578  2.1423 -2.792255      3.074123  
1 1 1 13  21 3  o 84.869  2.1071 72.615  2.5233  74.443  4.9052  70.679  5.1964  85.996  2.8520 83.743  3.1026 2.252686       4.214265  
1 1 1 13  21 4  o 71.342  1.6756 51.322  1.6838  56.098  3.3458  46.483  3.3896  74.714  2.2391 67.971  2.4935 6.743492       3.351254  
1 1 1 13  21 5  o 61.959  1.6263 38.940  1.3605  40.474  2.3491  36.828  3.2331  63.489  1.8500 60.429  2.6751 3.060661       3.252515  
1 1 1 13  21 6  o 10.516  1.3132 1.1269  0.1900  1.0937  0.3551  1.1652  0.4085  10.437  1.7010 10.594  2.0010 -0.1563349     2.626335  
1 1 1 13  21 7  f 48.492  1.5163 23.724  1.0146  23.995  1.8071  23.376  2.3135  48.853  1.8495 48.131  2.4033 0.7222977      3.032557  
1 1 1 13  21 8  o 26.068  1.0848 6.8244  0.3993  6.9541  0.8292  6.7039  0.7702  26.303  1.5761 25.833  1.4908 0.4705505      2.169516  
1 1 1 13  21 9  o 28.414  1.2532 8.2117  0.4956  9.0810  0.9387  7.2394  1.0499  30.046  1.5620 26.782  1.9601 3.264143       2.506424  
1 1 1 13  21 10 o 32.723  1.3096 10.743  0.5580  10.468  0.8986  11.193  1.4725  32.253  1.3930 33.192  2.2182 -0.9386063     2.619287  
1 1 1 13  21 11 f 25.495  1.3654 6.5012  0.4525  6.2113  0.7232  6.9856  1.2088  24.823  1.4568 26.167  2.3097 -1.344326      2.730749  
1 1 1 13  21 12 o 20.315  1.2971 4.1927  0.3685  3.3177  0.7006  5.1639  0.7776  18.059  1.9397 22.571  1.7226 -4.511858      2.594149  
1 1 1 13  21 13 f 7.3836  1.5818 0.5444  0.1629  0.5156  0.2446  0.6017  0.4877  6.9747  1.7540 7.7924  2.6329 -0.8177524     3.163623  
1 1 1 13  21 14 o 26.087  1.7136 7.2451  0.6162  8.1476  1.1525  6.2082  1.3240  28.034  2.0554 24.140  2.7424 3.893999       3.427166  
1 1 1 13  21 15 o 8.6549  1.3346 0.7260  0.1782  0.1434  0.3011  1.5714  0.4368  4.9885  1.9956 12.321  1.7726 -7.332882      2.669183  
1 1 1 13  21 16 o 6.7923  1.4715 0.4922  0.1624  0.6509  0.2933  0.2952  0.3640  7.6933  1.9121 5.8914  2.2372 1.801888       2.943011  
1 1 1 13  21 17 o 6.0566  1.5046 0.3679  0.1503  0.3290  0.4362  0.3883  0.2292  6.1636  2.4225 5.9496  1.7853 0.2140374      3.009254  
1 1 1 13  21 18 o 10.024  3.1494 1.4175  0.7025  1.4175  0.7025  ?       ?       10.024  3.1494 ?       ?      ?              ?         
1 1 1 13  22 0  o 45.332  1.4331 20.747  0.9075  22.298  1.7140  19.002  1.9284  47.159  1.8173 43.505  2.2163 3.653343       2.866154  
1 1 1 13  22 1  o 56.181  1.8851 31.910  1.4859  34.557  2.8680  29.064  3.0832  58.637  2.4456 53.724  2.8695 4.912815       3.770243  
1 1 1 13  22 2  o 18.997  1.2986 3.5686  0.3443  3.0106  0.6120  4.2862  0.7871  17.326  1.7660 20.668  1.9043 -3.341991      2.597132  
1 1 1 13  22 3  o 7.3561  1.4325 0.4982  0.1780  0.0506  0.3407  0.9875  0.3725  4.9711  2.0696 9.7412  1.9811 -4.770124      2.864975  
1 1 1 13  22 4  o 18.921  1.4094 3.4330  0.3601  2.6369  0.5848  4.7088  0.9371  16.206  1.8043 21.637  2.1656 -5.430933      2.818743  
1 1 1 13  22 5  o 12.338  1.1050 1.5356  0.1907  1.6398  0.3606  1.4187  0.4046  12.788  1.4098 11.887  1.7020 0.9008789      2.210054  
1 1 1 13  22 6  f 38.644  1.5516 15.147  0.8064  15.625  1.3798  14.474  1.9404  39.435  1.7495 37.853  2.5631 1.582680       3.103269  
1 1 1 13  22 7  o 39.438  1.7433 15.850  0.9410  16.510  1.6663  14.995  2.1617  40.459  2.0592 38.417  2.8135 2.041641       3.486546  
1 1 1 13  22 8  o 38.682  1.5075 15.145  0.7569  15.234  1.2266  15.001  1.9764  38.920  1.5758 38.443  2.5705 0.4774437      3.015064  
1 1 1 13  22 9  o 13.985  1.2642 2.0035  0.2412  2.1888  0.4332  1.7707  0.5443  14.747  1.4688 13.223  2.0581 1.523698       2.528463  
1 1 1 13  22 10 o 9.4117  1.3745 0.9303  0.1760  0.9449  0.3302  0.9136  0.3768  9.5152  1.8007 9.3083  2.0772 0.2068739      2.749050  
1 1 1 13  22 11 o 31.396  1.2714 9.9814  0.5518  9.8012  0.9781  10.215  1.2661  31.127  1.5711 31.665  1.9993 -0.5374851     2.542764  
1 1 1 13  22 12 o 11.530  1.5704 1.5233  0.2308  1.9810  0.3913  0.8653  0.5626  13.992  1.3984 9.0676  2.8122 4.924396       3.140710  
1 1 1 13  22 13 o 7.4061  1.3844 0.5901  0.1483  0.7087  0.2504  0.4178  0.3638  8.2115  1.5814 6.6007  2.2728 1.610801       2.768829  
1 1 1 13  22 14 o 7.7903  1.4965 0.6465  0.1679  0.7841  0.3752  0.5350  0.3040  8.4986  2.1931 7.0820  2.0369 1.416602       2.993093  
1 1 1 13  22 15 o 11.205  1.6260 1.3787  0.2525  1.5828  0.4890  1.1607  0.5222  12.262  1.9938 10.149  2.5692 2.113256       3.252086  
1 1 1 13  22 16 o 8.3921  1.3461 0.7816  0.1563  0.7458  0.3135  0.8172  0.3117  8.1841  1.9418 8.6001  1.8648 -0.4159899     2.692225  
1 1 1 13  22 17 o 6.6872  1.5191 0.5016  0.1684  0.6496  0.3252  0.3427  0.3493  7.4823  2.0925 5.8921  2.2028 1.590263       3.038235  
1 1 1 13  23 0  o 91.762  1.9327 85.482  2.4019  81.255  5.6771  88.581  4.1634  89.656  3.1661 93.868  2.2177 -4.211853      3.865490  
1 1 1 13  23 1  o 58.157  1.5076 34.098  1.2265  35.256  2.2889  32.762  2.6425  59.251  1.9316 57.063  2.3154 2.187424       3.015273  
1 1 1 13  23 2  o 25.550  1.3028 6.5510  0.4705  6.8244  0.9658  6.2912  0.9173  26.069  1.8524 25.031  1.8323 1.037954       2.605523  
1 1 1 13  23 3  o 37.371  1.2751 14.027  0.6738  14.343  1.3516  13.714  1.3436  37.791  1.7883 36.951  1.8180 0.8401451      2.550129  
1 1 1 13  23 4  o 64.760  2.4973 42.990  2.1435  44.296  3.5955  41.062  5.3078  66.214  2.7150 63.305  4.1922 2.909077       4.994623  
1 1 1 13  23 5  o 68.554  2.3393 47.571  2.2004  46.019  3.8199  49.680  5.1902  67.401  2.8337 69.707  3.7229 -2.305946      4.678631  
1 1 1 13  23 6  o 32.066  1.3052 10.476  0.5750  11.361  1.0436  9.3897  1.2807  33.625  1.5519 30.507  2.0991 3.117981       2.610439  
1 1 1 13  23 7  o 84.766  3.4031 74.464  3.3892  72.348  5.0181  78.867  10.441  84.226  2.9789 85.306  6.1197 -1.080498      6.806206  
1 1 1 13  23 8  o 31.185  1.2120 9.8438  0.5296  10.352  1.0024  9.2739  1.1230  32.065  1.5631 30.306  1.8527 1.758389       2.424057  
1 1 1 13  23 9  o 16.507  1.1560 2.7796  0.2618  2.9864  0.4718  2.5219  0.5881  17.226  1.3695 15.787  1.8626 1.438830       2.311926  
1 1 1 13  23 10 o 7.4085  1.3607 0.5808  0.1413  0.6440  0.2371  0.4876  0.3495  7.8488  1.5662 6.9681  2.2255 0.8806968      2.721387  
1 1 1 13  23 11 o 6.8778  1.4250 0.4710  0.1304  0.5050  0.1843  0.3888  0.4453  6.9560  1.3738 6.7997  2.4970 0.1563139      2.849918  
1 1 1 13  23 12 o 23.360  1.2283 5.5477  0.4025  5.2993  0.7410  5.8432  0.8812  22.819  1.6236 23.901  1.8435 -1.082352      2.456537  
1 1 1 13  23 13 o 28.331  1.8976 8.5790  0.7201  8.8347  1.2312  8.2188  1.7346  29.162  2.1110 27.500  3.1538 1.661604       3.795131  
1 1 1 13  23 14 o 18.901  1.8230 3.8274  0.4757  3.7584  0.8438  3.9165  1.0905  18.868  2.2361 18.934  2.8799 -0.6636047E-01 3.646037  
1 1 1 13  23 15 f 8.1769  1.6280 0.7443  0.1978  0.6039  0.3845  0.8931  0.4074  7.4286  2.3293 8.9252  2.2750 -1.496583      3.256029  
1 1 1 13  23 16 o 18.346  2.9478 4.0985  0.6110  7.7031  2.1888  2.7026  0.8476  21.818  5.1021 14.874  2.9543 6.943919       5.895693  
1 1 1 13  23 17 o 10.022  2.0787 1.3749  0.3444  1.7429  0.5764  0.8286  0.8556  11.903  2.5006 8.1415  3.3213 3.761415       4.157449  
1 1 1 13  24 0  o 11.515  1.4178 1.3517  0.2260  1.2570  0.4360  1.4536  0.4693  11.004  2.0573 12.026  1.9514 -1.021859      2.835567  
1 1 1 13  24 1  o 41.717  1.5328 17.541  0.9019  19.115  1.8133  15.984  1.7946  43.593  2.0798 39.842  2.2521 3.750874       3.065529  
1 1 1 13  24 2  f 53.414  1.7855 28.802  1.3474  27.983  2.7329  29.598  2.6578  52.651  2.5953 54.177  2.4529 -1.525642      3.571038  
1 1 1 13  24 3  f 21.967  1.2101 4.7164  0.3587  4.1382  0.5903  5.6120  0.9144  20.311  1.4532 23.624  1.9353 -3.313496      2.420136  
1 1 1 13  24 4  o 41.804  1.7659 18.029  0.9050  18.894  1.4111  16.482  2.5230  43.364  1.6270 40.244  3.1346 3.120575       3.531742  
1 1 1 13  24 5  o 52.165  2.0210 27.897  1.4715  31.016  2.8246  24.505  3.0717  55.322  2.5529 49.009  3.1338 6.312931       4.042044  
1 1 1 13  24 6  o 31.245  1.2200 9.6736  0.5047  9.1064  0.8207  10.579  1.3105  30.114  1.3627 32.377  2.0239 -2.262928      2.439907  
1 1 1 13  24 7  o 50.694  2.0866 26.631  1.3802  27.776  2.2836  24.882  3.4890  52.359  2.1807 49.029  3.5580 3.329559       4.173160  
1 1 1 13  24 8  o 38.711  1.8214 15.365  0.9658  15.652  1.7003  14.988  2.2360  39.255  2.1657 38.168  2.9291 1.086555       3.642763  
1 1 1 13  24 9  o 9.1099  1.2683 0.8459  0.1534  0.6993  0.2603  1.0561  0.3732  8.1765  1.6498 10.043  1.9268 -1.866756      2.536591  
1 1 1 13  24 10 o 11.724  1.1710 1.4581  0.1796  1.8945  0.3496  0.9974  0.3691  13.714  1.2747 9.7350  1.9647 3.978883       2.341978  
1 1 1 13  24 11 o 19.985  2.1296 4.2527  0.4639  4.2108  0.6745  4.3451  1.4858  20.341  1.6580 19.630  3.9233 0.7118359      4.259227  
1 1 1 13  24 12 o 11.449  1.1511 1.2558  0.1684  1.0320  0.2560  1.6859  0.4920  10.096  1.2679 12.803  1.9215 -2.706468      2.302138  
1 1 1 13  24 13 o 14.266  1.3282 1.9764  0.2162  1.7618  0.3066  2.4895  0.7331  13.184  1.1628 15.347  2.3883 -2.162458      2.656302  
1 1 1 13  24 14 o 8.6965  1.3569 0.8610  0.1818  1.3846  0.3270  0.2054  0.4094  11.616  1.4075 5.7772  2.3203 5.838580       2.713844  
1 1 1 13  24 15 o 17.958  2.6029 4.1313  0.6515  5.3797  1.3732  3.0042  1.2397  21.123  3.2504 14.792  4.0663 6.330614       5.205746  
1 1 1 13  24 16 o 10.141  1.8648 1.2664  0.2706  1.3750  0.4876  1.1311  0.6079  10.832  2.3179 9.4502  2.9217 1.381591       3.729526  
1 1 1 13  24 17 o 10.356  2.0659 1.2760  0.4127  1.2760  0.4127  ?       ?       10.356  2.0659 ?       ?      ?              ?         
1 1 1 13  25 0  o 18.124  1.2140 3.3081  0.3095  3.7596  0.6278  2.8690  0.6105  19.351  1.6222 16.897  1.8065 2.454760       2.427981  
1 1 1 13  25 1  o 5.4381  1.2500 0.2469  0.1075  0.4946  0.2883  0.0997  0.1714  6.9279  1.9805 3.9484  1.5255 2.979502       2.499902  
1 1 1 13  25 2  o 35.866  1.7030 13.031  0.8524  13.365  1.5730  12.636  1.8605  36.405  2.1605 35.327  2.6332 1.077072       3.406069  
1 1 1 13  25 3  o 16.293  1.2076 2.5860  0.2648  2.2250  0.4322  3.1567  0.6833  14.885  1.4519 17.701  1.9301 -2.816093      2.415209  
1 1 1 13  25 4  o 46.011  1.6557 21.651  1.0004  22.536  1.6638  20.318  2.5089  47.317  1.7581 44.704  2.8061 2.612816       3.311374  
1 1 1 13  25 5  o 25.456  1.2534 6.5854  0.4455  7.5763  0.8741  5.5553  0.9086  27.444  1.5926 23.467  1.9359 3.976723       2.506823  
1 1 1 13  25 6  o 36.877  1.6585 13.836  0.8344  13.979  1.4523  13.643  1.9609  37.188  1.9527 36.566  2.6813 0.6219177      3.316945  
1 1 1 13  25 7  o 17.077  1.0623 2.9161  0.2496  2.7779  0.4335  3.1036  0.5881  16.620  1.3042 17.535  1.6771 -0.9150314     2.124504  
1 1 1 13  25 8  o 16.152  1.1617 2.6638  0.2604  2.9662  0.4910  2.3224  0.5545  17.158  1.4309 15.146  1.8304 2.011742       2.323342  
1 1 1 13  25 9  o 18.422  1.3563 3.4155  0.3398  3.2335  0.5765  3.6769  0.8275  17.875  1.6127 18.969  2.1811 -1.093733      2.712565  
1 1 1 13  25 10 o 21.522  2.3184 4.7852  0.5273  4.4790  0.7415  5.5389  1.8250  20.968  1.7682 22.075  4.2865 -1.107334      4.636864  
1 1 1 13  25 11 f 12.987  1.6853 1.6780  0.2460  1.4912  0.3515  2.1139  0.8201  12.122  1.4498 13.852  3.0428 -1.730295      3.370512  
1 1 1 13  25 12 o 23.197  1.7882 5.6776  0.5469  5.6251  0.9024  5.7584  1.3879  23.325  1.9344 23.069  3.0081 0.2556553      3.576442  
1 1 1 13  25 13 o 20.921  1.3537 4.5947  0.3940  5.0579  0.7459  4.0760  0.8351  22.141  1.6844 19.700  2.1195 2.441055       2.707318  
1 1 1 13  25 14 o 12.782  1.5823 1.6998  0.2546  1.4226  0.3949  2.2029  0.7168  11.663  1.6930 13.900  2.6737 -2.237542      3.164613  
1 1 1 13  25 15 o 9.8465  1.7146 1.1332  0.2353  1.1018  0.4292  1.1713  0.5206  9.7893  2.2397 9.9037  2.5967 -0.1143980     3.429181  
1 1 1 13  25 16 o 10.443  1.8278 1.3592  0.2607  1.3258  0.4389  1.4080  0.6421  10.626  2.1406 10.260  2.9633 0.3659096      3.655589  
1 1 1 13  26 0  o 26.190  1.5128 6.9284  0.5595  6.4526  1.1123  7.4100  1.1258  25.278  2.2001 27.103  2.0770 -1.824932      3.025566  
1 1 1 13  26 1  o 8.4358  0.9832 0.7301  0.1133  0.6633  0.2379  0.7909  0.2165  7.9917  1.5432 8.8799  1.2188 -0.8881655     1.966478  
1 1 1 13  26 2  o 24.930  1.3718 6.2669  0.4816  6.3050  0.9168  6.2248  1.0146  25.020  1.8321 24.840  2.0422 0.1808968      2.743624  
1 1 1 13  26 3  o 42.749  1.9789 18.122  1.1133  16.472  1.7829  20.865  2.9645  40.365  2.2085 45.132  3.2842 -4.767521      3.957762  
1 1 1 13  26 4  o 8.4190  1.2559 0.7614  0.1436  0.9506  0.2540  0.5153  0.3306  9.7286  1.3055 7.1094  2.1459 2.619223       2.511823  
1 1 1 13  26 5  o 9.3153  1.1019 0.8838  0.1421  0.9643  0.3014  0.8119  0.2688  9.7851  1.5401 8.8455  1.5762 0.9395971      2.203732  
1 1 1 13  26 6  o 27.516  1.5053 7.6442  0.5412  7.4972  0.8769  7.8812  1.4136  27.262  1.6082 27.771  2.5451 -0.5085964     3.010643  
1 1 1 13  26 7  o 18.203  1.3089 3.3440  0.3078  3.3079  0.4938  3.4036  0.8173  18.126  1.3623 18.281  2.2354 -0.1551933     2.617795  
1 1 1 13  26 8  o 18.976  1.7140 3.6374  0.3869  3.5140  0.5752  3.8910  1.1822  18.643  1.5427 19.308  3.0613 -0.6658401     3.428042  
1 1 1 13  26 9  o 39.581  2.1633 16.308  1.0987  15.774  1.7452  17.215  2.9662  39.178  2.2273 39.983  3.7093 -0.8051605     4.326613  
1 1 1 13  26 10 o 11.526  1.6302 1.3486  0.2119  1.2592  0.3032  1.5562  0.7034  11.152  1.3594 11.900  2.9635 -0.7479038     3.260408  
1 1 1 13  26 11 o 23.672  2.1358 6.0244  0.6136  6.0098  0.9407  6.0518  1.7648  24.128  1.9493 23.215  3.8010 0.9127102      4.271691  
1 1 1 13  26 12 o 10.084  1.3490 1.1549  0.1738  1.4623  0.2984  0.7262  0.4163  11.992  1.2442 8.1758  2.3941 3.816477       2.698095  
1 1 1 13  26 13 o 6.8504  1.3913 0.4821  0.1402  0.3044  0.2361  0.7417  0.3448  5.4976  1.8320 8.2033  2.0943 -2.705741      2.782540  
1 1 1 13  26 14 o 10.300  1.2488 1.1605  0.1735  1.4056  0.3389  0.9032  0.3556  11.612  1.4593 8.9872  2.0269 2.624760       2.497563  
1 1 1 13  26 15 o 5.7949  1.3387 0.3440  0.1217  0.4089  0.1770  0.2009  0.3902  6.1077  1.4652 5.4821  2.2408 0.6256452      2.677331  
1 1 1 13  26 16 o 5.5081  1.5636 0.2682  0.1803  0.2396  0.3075  0.3088  0.4361  5.1676  2.0329 5.8485  2.3762 -0.6809578     3.127104  
1 1 1 13  27 0  o 54.611  2.3360 31.584  1.6806  25.277  3.9255  36.305  2.9388  49.383  3.9745 59.838  2.4556 -10.45505      4.671942  
1 1 1 13  27 1  o 15.651  0.9553 2.4521  0.2108  2.2020  0.3984  2.7329  0.4475  14.807  1.3454 16.495  1.3566 -1.688080      1.910595  
1 1 1 13  27 2  o 14.599  1.1037 2.1484  0.2231  2.1756  0.4005  2.1144  0.5035  14.715  1.3609 14.484  1.7379 0.2302227      2.207343  
1 1 1 13  27 3  o 7.7972  1.0286 0.6292  0.1065  0.6600  0.1850  0.5875  0.2508  8.1085  1.1406 7.4859  1.7119 0.6226482      2.057101  
1 1 1 13  27 4  o 40.917  2.3750 17.508  1.3145  18.353  2.2909  16.369  3.0840  42.341  2.7053 39.494  3.9044 2.847248       4.750075  
1 1 1 13  27 5  o 14.395  1.2511 2.1500  0.2451  2.6398  0.4676  1.6106  0.5150  16.189  1.4443 12.601  2.0433 3.588663       2.502245  
1 1 1 13  27 6  o 16.009  1.6454 2.7829  0.3053  3.0847  0.4800  2.2552  0.8390  17.500  1.3713 14.519  2.9915 2.980865       3.290858  
1 1 1 13  27 7  o 11.959  1.3058 1.5494  0.2007  2.0090  0.3754  1.0211  0.4315  14.116  1.3296 9.8021  2.2478 4.314148       2.611631  
1 1 1 13  27 8  o 44.138  2.9551 21.284  1.5100  21.295  2.2472  21.262  4.6026  45.397  2.4751 42.879  5.3669 2.517708       5.910125  
1 1 1 13  27 9  o 18.805  1.4501 3.6624  0.3429  3.7392  0.5424  3.5303  0.9322  19.210  1.4118 18.400  2.5333 0.8102093      2.900110  
1 1 1 13  27 10 o 29.125  2.0401 9.0202  0.7628  8.9420  1.2237  9.1496  2.0253  29.396  2.0814 28.855  3.5095 0.5416031      4.080292  
1 1 1 13  27 11 o 9.1204  1.1413 0.7946  0.1330  0.5774  0.2024  1.2105  0.3877  7.4088  1.4166 10.832  1.7898 -3.423162      2.282614  
1 1 1 13  27 12 o 8.6078  1.3868 0.8136  0.1749  1.1578  0.3332  0.4332  0.3682  10.603  1.5713 6.6122  2.2856 3.991249       2.773615  
1 1 1 13  27 13 o 16.702  1.7733 3.1274  0.3809  3.1764  0.6417  3.0560  0.9373  17.313  1.8533 16.091  3.0238 1.222773       3.546532  
1 1 1 13  27 14 o 9.6869  1.3935 1.0425  0.1724  1.0500  0.2772  1.0300  0.4559  10.023  1.3827 9.3503  2.4198 0.6731577      2.786960  
1 1 1 13  27 15 f 4.0633  1.0980 0.1272  0.0904  0.1939  0.1735  0.0547  0.1888  4.4292  1.5652 3.6974  1.5402 0.7318311      2.195941  
1 1 1 13  28 0  o 23.493  1.9932 5.7777  0.5785  6.1067  0.9123  5.2075  1.5809  24.584  1.8554 22.403  3.5283 2.181679       3.986415  
1 1 1 13  28 1  o 14.439  1.1821 1.5870  0.1555  1.1608  0.1935  3.3318  0.7923  10.760  0.8993 18.117  2.1865 -7.356871      2.364245  
1 1 1 13  28 2  o 21.048  1.8380 3.0157  0.3591  1.6444  0.4428  8.9046  1.9015  12.760  1.7349 29.336  3.2408 -16.57616      3.675956  
1 1 1 13  28 3  o 9.2879  1.3668 0.8577  0.1528  0.7875  0.2268  1.0026  0.4682  8.8493  1.2812 9.7264  2.4148 -0.8770742     2.733682  
1 1 1 13  28 4  o 20.324  1.4323 3.8724  0.3629  3.1302  0.5376  5.4141  1.1166  17.619  1.5255 23.028  2.4245 -5.408646      2.864521  
1 1 1 13  28 5  o 13.706  1.4021 1.6436  0.1931  1.3578  0.2529  2.5659  0.8161  11.622  1.0880 15.789  2.5845 -4.166859      2.804171  
1 1 1 13  28 6  o 18.354  1.6774 3.1759  0.3384  2.7794  0.4675  4.2146  1.2248  16.597  1.4085 20.112  3.0449 -3.514715      3.354870  
1 1 1 13  28 7  o 11.360  1.6174 1.2188  0.1906  1.0476  0.2571  1.7094  0.7365  10.190  1.2614 12.529  2.9788 -2.338941      3.234886  
1 1 1 13  28 8  o 23.410  1.3385 5.6211  0.4312  5.6921  0.7649  5.5293  0.9885  23.653  1.6168 23.166  2.1335 0.4870110      2.676977  
1 1 1 13  28 9  o 12.195  1.6853 1.5710  0.2024  1.5625  0.2738  1.5951  0.7755  12.441  1.1003 11.949  3.1859 0.4921331      3.370543  
1 1 1 13  28 10 o 23.565  1.9511 5.8757  0.5643  5.7009  0.8642  6.2045  1.6264  23.505  1.8384 23.625  3.4420 -0.1200485     3.902152  
1 1 1 13  28 11 o 12.272  1.3947 1.6746  0.2124  1.9713  0.3612  1.2512  0.5155  13.909  1.2984 10.635  2.4688 3.274583       2.789425  
1 1 1 13  28 12 o 11.904  1.5836 1.5414  0.2081  1.5255  0.3005  1.5772  0.6769  12.208  1.2307 11.600  2.9183 0.6082802      3.167151  
1 1 1 13  28 13 f 7.1113  1.4957 0.5170  0.1400  0.3981  0.2039  0.7774  0.4465  6.0351  1.6448 8.1875  2.4987 -2.152360      2.991453  
1 1 1 13  28 14 o 7.3498  1.4151 0.5764  0.1371  0.4234  0.2085  0.8701  0.4004  6.1579  1.6567 8.5416  2.2945 -2.383725      2.830100  
1 1 1 13  28 15 o 10.089  1.3270 1.1106  0.1517  0.9875  0.2192  1.3874  0.4929  9.6920  1.1309 10.486  2.4009 -0.7943153     2.653945  
1 1 1 13  29 0  o 27.730  2.0095 7.9227  0.7852  7.3269  1.5930  8.5019  1.5484  26.659  2.9877 28.800  2.6883 -2.140606      4.019077  
1 1 1 13  29 1  f 27.955  2.3699 8.1319  0.9333  7.9133  1.9434  8.3340  1.7955  27.535  3.5290 28.374  3.1640 -0.8392963     4.739738  
1 1 1 13  29 2  o 7.6363  1.3630 0.4890  0.1804  1.2661  0.4180  -0.1013 0.3175  11.011  1.9690 4.2613  1.8852 6.750114       2.725948  
1 1 1 13  29 3  o 10.429  2.1369 1.1499  0.3346  1.3639  0.6991  0.9535  0.6417  11.264  3.0348 9.5932  3.0091 1.670748       4.273716  
1 1 1 13  29 4  o 9.6416  1.7260 0.9426  0.2132  0.8266  0.3239  1.1658  0.6238  8.8529  1.8853 10.430  2.8916 -1.577519      3.451901  
1 1 1 13  29 5  o 16.050  1.5481 2.6047  0.4969  2.6047  0.4969  ?       ?       16.050  1.5481 ?       ?      ?              ?         
1 1 1 13  29 6  o 10.431  1.2575 1.1357  0.1598  1.1545  0.2510  1.1028  0.4398  10.701  1.1727 10.162  2.2249 0.5389204      2.515062  
1 1 1 13  29 7  o 19.000  1.6347 3.6793  0.3903  3.5222  0.6050  3.9650  1.1003  18.603  1.6259 19.396  2.8365 -0.7926502     3.269442  
1 1 1 13  29 8  f 16.189  1.3018 2.5434  0.2461  2.2816  0.3544  3.1385  0.8057  15.024  1.1794 17.355  2.3212 -2.331218      2.603606  
1 1 1 13  29 9  o 6.6264  1.2793 0.4573  0.1192  0.5547  0.1731  0.2420  0.3827  7.4010  1.1693 5.8517  2.2758 1.549277       2.558646  
1 1 1 13  29 10 o 8.2772  1.5806 0.6948  0.1578  0.6345  0.2211  0.8453  0.5514  7.7511  1.4794 8.8034  2.7936 -1.052270      3.161183  
1 1 1 13  29 11 o 8.3615  1.1986 0.7475  0.1374  0.7987  0.2526  0.6865  0.3014  8.8030  1.4350 7.9201  1.9202 0.8828654      2.397105  
1 1 1 13  29 12 o 10.792  1.4687 1.2642  0.2004  1.2016  0.3183  1.3704  0.5410  10.731  1.4830 10.853  2.5355 -0.1222591     2.937346  
1 1 1 13  29 13 o 7.0002  1.2490 0.5348  0.1156  0.5515  0.1762  0.5030  0.3364  7.2942  1.2076 6.7062  2.1867 0.5880055      2.498002  
1 1 1 13  29 14 o 7.3913  1.3802 0.6231  0.1358  0.5956  0.2100  0.6734  0.3846  7.3400  1.4824 7.4427  2.3286 -0.1027098     2.760390  
1 1 1 13  30 0  o 49.520  4.9883 30.145  3.4210  29.873  7.5891  30.369  6.2287  48.171  7.8772 50.870  6.1223 -2.698524      9.976593  
1 1 1 13  30 1  o 19.131  2.2816 3.8891  0.5821  3.8666  1.0174  3.9192  1.3605  19.351  2.6288 18.911  3.7299 0.4398994      4.563179  
1 1 1 13  30 2  o 8.3592  1.7074 0.6985  0.2397  1.1081  0.4252  0.1693  0.5493  10.233  2.1462 6.4850  2.6560 3.748291       3.414756  
1 1 1 13  30 3  o 26.275  2.1500 7.1970  0.7987  7.2567  1.6231  7.1393  1.5724  26.369  3.0777 26.181  3.0029 0.1878910      4.299979  
1 1 1 13  30 4  o 15.405  1.8506 2.6437  0.3704  3.6500  0.7095  1.5449  0.7748  18.921  1.8750 11.888  3.1912 7.033314       3.701261  
1 1 1 13  30 5  o 7.3704  1.6818 0.5118  0.1904  0.3200  0.3064  0.8264  0.5027  5.9149  2.0810 8.8258  2.6427 -2.910871      3.363663  
1 1 1 13  30 6  o 23.714  2.5075 5.7440  0.7662  7.8548  2.2025  4.6180  1.1749  26.498  4.1559 20.930  2.8068 5.567766       5.014934  
1 1 1 13  30 7  o 6.0664  1.1703 0.3577  0.0906  0.2889  0.1333  0.5035  0.2828  5.2367  1.2817 6.8961  1.9584 -1.659441      2.340510  
1 1 1 13  30 8  o 5.5449  1.4642 0.2366  0.1191  0.2224  0.1596  0.2782  0.4702  4.7079  1.5036 6.3820  2.5129 -1.674082      2.928431  
1 1 1 13  30 9  o 8.1429  1.2137 0.6020  0.1163  0.3708  0.1647  1.1563  0.3951  5.9083  1.4114 10.378  1.9749 -4.469262      2.427387  
1 1 1 13  30 10 o 8.8669  1.2653 0.7596  0.1354  0.5399  0.1987  1.2300  0.4252  7.1216  1.4452 10.612  2.0775 -3.490718      2.530674  
1 1 1 13  30 11 o 7.5033  1.3412 0.5972  0.1263  0.5909  0.1838  0.6108  0.4035  7.5835  1.2117 7.4231  2.3931 0.1604118      2.682424  
1 1 1 13  30 12 o 7.0551  1.4455 0.5523  0.1476  0.4918  0.2491  0.6403  0.3623  6.6408  1.8215 7.4694  2.2450 -0.8286576     2.891020  
1 1 1 13  30 13 o 11.649  1.5896 1.6148  0.2411  1.7053  0.4080  1.4840  0.5891  12.534  1.6277 10.764  2.7309 1.769529       3.179191  
1 1 1 13  31 0  o 28.344  2.8614 8.6866  1.1362  8.8320  2.4714  8.5628  2.1030  28.394  4.3520 28.294  3.7163 0.1000214      5.722836  
1 1 1 13  31 1  o 21.752  2.1634 4.9916  0.6585  4.6784  1.3970  5.2710  1.2458  21.009  3.3247 22.496  2.7690 -1.486540      4.326788  
1 1 1 13  31 2  o 13.644  1.7216 1.9221  0.3121  1.7342  0.5259  2.1964  0.7675  13.011  2.0210 14.276  2.7877 -1.265294      3.443176  
1 1 1 13  31 3  o 27.461  2.5101 8.1648  0.9722  7.5497  1.9488  8.7771  1.9400  26.339  3.6995 28.584  3.3935 -2.244770      5.020117  
1 1 1 13  31 4  o 7.9263  1.7920 0.6106  0.2200  0.3982  0.3649  0.9332  0.5542  6.5179  2.2732 9.3348  2.7708 -2.816888      3.583944  
1 1 1 13  31 5  f 7.8677  1.9400 0.5984  0.2657  0.6299  0.5107  0.5641  0.5539  7.9456  2.6941 7.7897  2.7921 0.1559668      3.879930  
1 1 1 13  31 6  f 10.556  1.8717 1.1674  0.2548  1.0146  0.3913  1.4526  0.7303  9.7211  2.0739 11.392  3.1164 -1.670490      3.743402  
1 1 1 13  31 7  f 5.5030  1.4184 0.2261  0.1510  0.0337  0.2896  0.4356  0.3155  4.4763  1.8882 6.5298  2.1171 -2.053457      2.836797  
1 1 1 13  31 8  o 17.685  1.9626 2.1881  0.2995  1.2218  0.3618  6.8394  1.7413  10.887  1.6614 24.482  3.5563 -13.59490      3.925300  
1 1 1 13  31 9  o 21.775  2.2630 4.0216  0.4399  2.7733  0.5444  9.2735  2.2905  16.334  1.6666 27.217  4.2080 -10.88299      4.525965  
1 1 1 13  31 10 f 19.074  2.2528 4.2601  0.5120  4.0934  0.7893  4.5681  1.4575  19.523  2.0214 18.625  4.0267 0.8971443      4.505568  
1 1 1 13  31 11 o 9.8521  1.3368 1.0577  0.1569  1.0376  0.2376  1.0966  0.4621  10.026  1.1850 9.6780  2.3966 0.3480883      2.673607  
1 1 1 13  31 12 o 14.026  2.0901 2.4010  0.3696  2.0246  0.5706  3.0933  1.0493  13.329  2.1403 14.722  3.5907 -1.392764      4.180229  
1 1 1 13  31 13 o 5.1109  1.4663 0.2081  0.1607  0.1850  0.4027  0.2235  0.2673  5.2962  2.2299 4.9256  1.9047 0.3705454      2.932652  
1 1 1 13  32 0  o 25.216  2.7705 7.1188  0.9223  6.6837  2.1307  7.4509  1.6262  23.952  4.6124 26.481  3.0705 -2.529144      5.540992  
1 1 1 13  32 1  o 13.371  2.0124 1.8240  0.3516  1.2078  0.5607  2.8602  0.9429  10.541  2.6581 16.202  3.0222 -5.660229      4.024866  
1 1 1 13  32 2  o 19.101  2.9990 4.2287  0.7890  4.1072  1.6211  4.3440  1.5372  18.735  4.3972 19.467  4.0793 -0.7320728     5.998002  
1 1 1 13  32 3  o 9.0745  1.5398 0.8651  0.2152  1.3701  0.4336  0.3675  0.4272  11.555  1.8761 6.5942  2.4421 4.960710       3.079595  
1 1 1 13  32 4  o 18.401  1.9263 3.5924  0.5012  3.4890  0.9870  3.6991  1.0182  18.133  2.7216 18.669  2.7269 -0.5357037     3.852661  
1 1 1 13  32 5  o 12.098  2.0150 1.6009  0.3427  1.0570  0.6192  2.2748  0.7673  9.8043  2.9326 14.392  2.7642 -4.588045      4.030070  
1 1 1 13  32 6  o 22.202  1.6049 5.2459  0.4836  4.8120  1.1145  5.5786  0.8544  21.189  2.6300 23.215  1.8402 -2.025808      3.209844  
1 1 1 13  32 7  o 7.2163  1.9374 0.4161  0.2542  0.2337  0.4048  0.7242  0.6834  5.8932  2.3281 8.5393  3.0975 -2.646154      3.874846  
1 1 1 13  32 8  o 7.7939  1.6405 0.5335  0.1891  0.1397  0.2839  1.3189  0.5663  4.8394  1.9371 10.748  2.6481 -5.909078      3.280920  
1 1 1 13  32 9  o 13.338  2.9173 2.3156  0.5500  3.0022  1.6683  1.9780  0.8205  13.988  4.8622 12.689  3.2251 1.299385       5.834561  
1 1 1 13  32 10 o 11.770  1.2152 1.2799  0.1506  1.0288  0.2012  2.0264  0.5982  10.030  1.0029 13.510  2.2139 -3.479506      2.430487  
1 1 1 13  32 11 o 13.776  2.7750 2.8627  0.5380  3.1442  1.6896  2.7312  0.7893  12.671  4.8178 14.882  2.7554 -2.211101      5.550039  
1 1 1 13  32 12 o 14.322  3.2781 4.4569  0.8494  4.1524  2.2421  4.6427  1.3674  11.798  5.1215 16.846  4.0931 -5.048351      6.556116  
1 1 1 13  33 0  o 27.529  3.0104 8.9256  1.0415  7.5991  2.5221  9.8587  1.7740  24.677  5.2654 30.380  2.9197 -5.703520      6.020742  
1 1 1 13  33 1  o 26.991  3.5442 8.8665  1.2835  8.8480  2.9433  8.8808  2.2758  26.040  5.8019 27.942  4.0724 -1.902113      7.088449  
1 1 1 13  33 2  o 18.823  2.4875 3.8681  0.6024  4.5611  1.5956  3.4478  0.9678  19.635  4.1870 18.010  2.6869 1.625113       4.974939  
1 1 1 13  33 3  o 15.040  2.2214 2.5310  0.4501  2.6727  0.7823  2.3390  1.0600  15.913  2.4580 14.166  3.7009 1.747211       4.442764  
1 1 1 13  33 4  o 17.407  2.1851 3.3690  0.5029  3.3212  1.1926  3.4038  0.8697  16.886  3.6353 17.927  2.4255 -1.040998      4.370210  
1 1 1 13  33 5  f 20.013  3.4815 5.2118  0.9759  5.8295  2.0991  4.6750  1.8238  21.032  5.0470 18.994  4.7970 2.038952       6.962949  
1 1 1 13  33 6  o 5.7074  1.6388 0.1656  0.2085  0.0588  0.4101  0.2762  0.4241  5.2891  2.2397 6.1257  2.3929 -0.8365703     3.277552  
1 1 1 13  33 7  o 26.245  4.6563 12.035  1.7769  10.043  3.7468  13.832  3.3796  22.196  7.2974 30.293  5.7854 -8.096642      9.312520  
1 1 1 13  33 8  o 14.108  2.0924 2.4016  0.4114  1.7159  0.8496  3.0455  0.7977  11.645  3.4233 16.571  2.4069 -4.926076      4.184784  
1 1 1 13  33 9  f 13.742  2.2330 2.3503  0.4066  2.3541  1.0716  2.3480  0.6552  12.976  3.8531 14.507  2.2582 -1.531334      4.466061  
1 1 1 13  33 10 o 7.9438  1.6864 0.7513  0.2120  0.5391  0.4454  0.9440  0.4046  6.9529  2.5027 8.9347  2.2611 -1.981814      3.372867  
1 1 1 13  33 11 o 11.618  2.6082 2.1430  0.4879  2.0410  1.1446  2.2187  0.8505  10.824  3.9995 12.411  3.3488 -1.586591      5.216372  
1 1 1 13  34 0  o 8.8612  1.9061 0.7554  0.2512  0.3624  0.3950  1.4418  0.6900  6.4097  2.3520 11.313  3.0001 -4.903035      3.812178  
1 1 1 13  34 1  o 11.032  2.1174 1.3561  0.3453  0.9385  0.6479  1.8328  0.7395  9.3040  3.0345 12.759  2.9539 -3.455325      4.234854  
1 1 1 13  34 2  f 22.254  3.2528 6.1107  0.9687  6.4789  2.3455  5.8515  1.6502  21.896  5.3859 22.613  3.6489 -0.7163105     6.505580  
1 1 1 13  34 3  o 21.459  3.0011 5.5172  0.8214  5.9234  2.1723  5.2702  1.3209  21.046  5.1872 21.872  3.0196 -0.8258114     6.002116  
1 1 1 13  34 4  o 17.207  3.1241 3.8131  0.7771  3.0844  1.6892  4.4339  1.4391  15.204  4.8962 19.209  3.8818 -4.005664      6.248268  
1 1 1 13  34 5  o 21.662  4.2003 7.4272  1.3358  6.9375  2.8194  7.8681  2.5387  20.247  6.2990 23.078  5.5582 -2.831429      8.400644  
1 1 1 13  34 6  o 19.255  3.9548 5.9110  1.1421  6.1093  2.2469  5.7060  2.3229  19.820  5.4858 18.690  5.6981 1.129385       7.909628  
1 1 1 13  34 7  o 11.715  1.9990 1.6367  0.3241  1.5969  0.5862  1.6859  0.7250  11.710  2.5729 11.720  3.0602 -0.9723663E-02 3.998071  
1 1 1 13  34 8  o 16.598  3.1957 4.2354  0.7712  4.5010  1.5639  3.9770  1.5215  17.203  4.4958 15.993  4.5430 1.209199       6.391482  
1 1 1 13  34 9  o 15.039  2.4744 2.9387  0.4694  4.0635  1.3546  2.3423  0.7182  16.268  4.1495 13.810  2.6966 2.458571       4.948724  
1 1 1 13  34 10 o 5.6891  1.3229 0.3266  0.1291  0.1220  0.2283  0.5926  0.2969  4.2817  1.7274 7.0965  2.0040 -2.814794      2.645744  
1 1 1 13  35 0  o 17.276  2.7439 3.6135  0.6469  3.4169  1.4529  3.7714  1.1660  16.462  4.3478 18.091  3.3486 -1.629351      5.487834  
1 1 1 13  35 1  o 15.896  2.3882 2.8780  0.4980  3.4292  1.2607  2.5180  0.8232  16.833  3.8299 14.960  2.8539 1.873307       4.776324  
1 1 1 13  35 2  o 21.191  4.0703 6.7401  1.2500  6.8534  2.6112  6.6360  2.3977  21.083  5.9398 21.300  5.5668 -0.2173767     8.140624  
1 1 1 13  35 3  o 13.158  2.3143 2.0751  0.4284  2.1110  0.8135  2.0352  0.9051  13.388  3.0973 12.928  3.4394 0.4604120      4.628526  
1 1 1 13  35 4  o 9.9611  2.2631 1.1712  0.3593  1.1954  0.7981  1.1514  0.6535  10.031  3.3680 9.8910  3.0236 0.1401377      4.526151  
1 1 1 13  35 5  o 20.101  3.5222 6.0412  0.9867  6.6730  2.1996  5.5272  1.7893  20.559  5.3127 19.643  4.6257 0.9166069      7.044300  
1 1 1 13  35 6  o 13.017  2.7377 2.3196  0.5277  2.2420  0.8558  2.4443  1.3766  13.337  3.2367 12.696  4.4163 0.6406813      5.475403  
1 1 1 13  35 7  o 15.953  2.6740 3.5507  0.5973  3.1116  1.2842  3.9325  1.1168  14.387  4.2022 17.520  3.3080 -3.133531      5.348045  
1 1 1 13  35 8  o 14.614  2.7854 3.2469  0.5601  3.6579  1.5824  3.0217  0.8670  13.840  4.7424 15.387  2.9229 -1.547017      5.570841  
1 1 1 13  35 9  o 6.6508  1.6103 0.5000  0.1945  0.2585  0.4282  0.7011  0.3565  5.6973  2.3412 7.6043  2.2117 -1.907021      3.220684  
1 1 1 13  36 0  o 14.987  2.9848 2.7957  0.6198  4.5074  1.7017  1.8150  0.9750  17.975  4.6860 11.998  3.6984 5.976479       5.969604  
1 1 1 13  36 1  o 18.146  2.4835 3.9541  0.6061  4.4507  1.4417  3.5939  1.0456  18.574  3.9956 17.718  2.9508 0.8567562      4.967059  
1 1 1 13  36 2  o 14.269  2.9979 2.7392  0.6156  2.3860  0.9882  3.3225  1.6323  13.700  3.5707 14.838  4.8165 -1.138472      5.995730  
1 1 1 13  36 3  f 11.464  2.6117 1.7041  0.4689  1.9526  1.1351  1.5291  0.7990  11.923  4.0166 11.006  3.3393 0.9170504      5.223387  
1 1 1 13  36 4  o 7.5392  1.9900 0.5346  0.2281  0.3521  0.3170  1.0026  0.8131  5.9333  2.1137 9.1451  3.3724 -3.211887      3.980056  
1 1 1 13  36 5  o 14.028  3.1747 3.1321  0.7164  3.2021  1.3208  3.0491  1.5657  14.596  4.2611 13.459  4.7072 1.137901       6.349376  
1 1 1 13  36 6  o 7.9212  1.7947 0.7161  0.2189  0.5050  0.3619  1.0391  0.5538  6.7155  2.2680 9.1270  2.7821 -2.411519      3.589425  
1 1 1 13  36 7  o 9.8928  2.4344 1.4297  0.4160  1.5723  0.8982  1.3066  0.7750  10.210  3.5657 9.5760  3.3153 0.6334839      4.868804  
1 1 1 13  36 8  o 10.190  2.7198 1.8278  0.5776  2.2941  1.0349  1.2389  1.3070  11.612  3.8352 8.7673  3.8575 2.844909       5.439582  
1 1 1 13  37 0  o 9.4538  1.8923 1.0751  0.2799  1.3769  0.4884  0.6698  0.6559  10.973  2.2991 7.9342  3.0061 3.039048       3.784501  
1 1 1 13  37 1  o 13.445  2.0808 2.2027  0.3846  2.3458  0.7938  2.0681  0.7462  13.874  2.9492 13.016  2.9363 0.8578882      4.161693  
1 1 1 13  37 2  o 15.110  3.8965 4.5668  1.0955  4.0702  2.2350  5.0443  2.1486  14.079  5.4947 16.140  5.5261 -2.060664      7.792902  
1 1 1 13  37 3  o 8.4392  1.9245 0.8503  0.2575  0.8090  0.4526  0.9047  0.5975  8.2600  2.5145 8.6184  2.9140 -0.3583870     3.848972  
1 1 1 13  37 4  o 6.8160  1.7833 0.4927  0.2243  0.4669  0.3929  0.5271  0.5229  6.5762  2.3521 7.0558  2.6810 -0.4796143     3.566520  
1 1 1 13  37 5  o 11.836  2.8950 2.3611  0.5907  2.3990  1.2212  2.3255  1.1440  11.819  4.1550 11.854  4.0324 -0.3521633E-01 5.789972  
1 1 1 13  37 6  o 12.611  3.1152 3.0011  0.6835  2.9071  1.2513  3.1141  1.5065  12.835  4.2172 12.387  4.5862 0.4478493      6.230361  
1 1 1 13  38 0  o 12.145  2.8192 2.2410  0.5574  2.5787  1.1963  1.9465  1.0437  12.864  4.1181 11.425  3.8514 1.438774       5.638447  
1 1 1 13  38 1  o 13.779  2.4357 2.6192  0.4755  2.9010  0.9502  2.3368  0.9519  14.733  3.3064 12.824  3.5776 1.908989       4.871473  
1 1 1 13  38 2  o 9.9018  2.3188 1.3552  0.3886  1.8002  0.8083  0.9430  0.7485  11.308  3.3437 8.4955  3.2135 2.812543       4.637558  
1 1 1 13  38 3  o 7.4565  1.7433 0.6315  0.1960  0.4419  0.3039  0.9761  0.5520  6.2415  2.0782 8.6716  2.7995 -2.430124      3.486560  
1 1 1 13  38 4  f 7.9762  1.8730 0.7919  0.2586  1.1193  0.5253  0.4744  0.5095  9.2919  2.6793 6.6605  2.6179 2.631350       3.745922  
1 1 1 13  38 5  o 7.9419  2.1010 0.8563  0.3021  0.7073  0.4879  1.0986  0.7933  7.3828  2.6231 8.5010  3.2826 -1.118257      4.201939  
1 1 1 13  39 0  o 7.6522  1.7003 0.7088  0.2280  0.9899  0.3911  0.3157  0.5469  9.0711  2.1796 6.2333  2.6103 2.837840       3.400633  
1 1 1 13  39 1  o 10.373  1.9903 1.4680  0.3065  1.6582  0.5299  1.2071  0.7268  11.630  2.3605 9.1167  3.2053 2.513305       3.980674  
1 1 1 13  39 2  o 6.8966  1.5833 0.5664  0.1917  0.8073  0.3578  0.2885  0.4128  8.1087  2.1650 5.6845  2.3109 2.424178       3.166639  
1 1 1 14  0  0  o 14.922  2.7481 2.5583  0.4545  2.4072  0.7055  2.8320  1.2774  14.966  2.5610 14.879  4.8631 0.000000       0.000000  
1 1 1 14  0  1  o 61.487  2.5226 38.333  2.1749  38.834  4.2400  37.805  4.4653  61.931  3.4455 61.042  3.6855 0.000000       0.000000  
1 1 1 14  0  2  o 41.975  1.3126 17.425  0.7412  16.011  1.2337  19.553  1.8567  39.911  1.5506 44.040  2.1184 0.000000       0.000000  
1 1 1 14  0  3  f 99.367  3.8025 99.482  4.8506  96.728  7.7489  104.092 12.968  97.899  3.9718 100.834 6.4855 0.000000       0.000000  
1 1 1 14  0  4  o 67.733  2.5986 45.955  2.3900  43.261  4.0845  49.756  5.7612  65.459  3.1352 70.006  4.1450 0.000000       0.000000  
1 1 1 14  0  5  o 29.432  2.2606 9.0281  0.9098  10.824  1.8755  7.3359  1.7670  32.472  2.9330 26.391  3.4408 0.000000       0.000000  
1 1 1 14  0  6  o 35.634  2.1619 12.985  1.0706  12.525  2.0274  13.499  2.2688  34.986  2.9374 36.282  3.1728 0.000000       0.000000  
1 1 1 14  0  7  o 29.755  1.9202 9.0749  0.7932  8.6907  1.5045  9.5033  1.6776  29.100  2.6253 30.410  2.8028 0.000000       0.000000  
1 1 1 14  0  8  o 54.046  2.1750 29.755  1.6359  33.091  3.1982  26.262  3.3490  57.252  2.8075 50.841  3.3226 0.000000       0.000000  
1 1 1 14  0  9  o 58.245  2.0454 34.425  1.6526  35.928  3.0683  32.670  3.5819  59.701  2.5801 56.790  3.1744 0.000000       0.000000  
1 1 1 14  0  10 o 37.466  2.7460 14.565  1.3754  14.565  2.3926  14.564  3.2355  37.683  3.2197 37.249  4.4493 0.000000       0.000000  
1 1 1 14  0  11 o 83.204  3.5277 71.038  4.0138  72.107  7.1523  69.671  9.1470  84.186  4.2712 82.222  5.6155 0.000000       0.000000  
1 1 1 14  0  12 o 5.0508  2.3390 -0.0368 0.3724  0.2161  0.9338  -0.2047 0.6194  6.0026  3.7804 4.0989  2.7555 0.000000       0.000000  
1 1 1 14  0  13 o 4.8523  1.9333 0.2796  0.2020  0.0589  0.5850  0.3960  0.3084  4.5450  2.9204 5.1597  2.5340 0.000000       0.000000  
1 1 1 14  0  14 o 55.099  2.8725 31.880  2.1615  34.911  4.0137  28.342  4.6841  58.294  3.4681 51.904  4.5800 0.000000       0.000000  
1 1 1 14  0  15 o 6.6668  2.4198 0.5705  0.2659  0.2688  0.4078  1.1354  0.7639  4.6233  2.7003 8.7102  4.0161 0.000000       0.000000  
1 1 1 14  0  16 o 14.301  2.7079 2.6707  0.4959  3.5222  0.8865  1.5899  1.1252  18.486  2.3969 10.116  4.8565 0.000000       0.000000  
1 1 1 14  0  17 o 6.3446  2.4516 0.5835  0.3176  0.4053  0.7357  0.7188  0.5589  5.8571  3.5311 6.8322  3.4019 0.000000       0.000000  
1 1 1 14  0  18 o 16.416  2.3299 3.0707  0.4753  3.8798  1.0697  2.4237  0.8555  18.715  3.0703 14.116  3.5053 0.000000       0.000000  
1 1 1 14  0  19 o 17.712  2.5256 3.6847  0.5329  6.0717  1.3056  2.0383  0.9005  23.435  2.8558 11.990  4.1665 0.000000       0.000000  
1 1 1 14  0  20 o 5.0191  2.0387 0.3290  0.2017  0.1279  0.3071  0.7136  0.5873  3.5699  2.2143 6.4683  3.4238 0.000000       0.000000  
1 1 1 14  0  21 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 14  1  0  o 35.310  1.1792 12.476  0.5737  12.576  1.3242  12.399  1.0123  35.428  1.8690 35.192  1.4383 0.2353477      2.358311  
1 1 1 14  1  1  o 93.469  2.0475 87.207  2.4808  85.437  3.9784  90.139  6.5900  92.314  2.1549 94.625  3.4822 -2.311523      4.094986  
1 1 1 14  1  2  o 63.559  1.5875 40.517  1.4255  40.149  2.9193  40.869  2.7856  63.271  2.3070 63.846  2.1815 -0.5750809     3.175088  
1 1 1 14  1  3  o 72.731  1.8118 53.013  1.8518  54.274  3.9888  51.920  3.4566  73.522  2.7127 71.941  2.4024 1.580849       3.623555  
1 1 1 14  1  4  o 43.165  1.1086 18.649  0.6703  18.547  1.2390  18.769  1.4601  43.041  1.4393 43.288  1.6865 -0.2475357     2.217197  
1 1 1 14  1  5  o 74.604  2.2897 55.878  2.4016  57.478  5.1675  54.489  4.4867  75.576  3.4188 73.632  3.0467 1.943855       4.579378  
1 1 1 14  1  6  o 73.483  1.7590 54.082  1.8216  56.228  3.8684  52.172  3.4429  74.848  2.5842 72.118  2.3870 2.730911       3.517909  
1 1 1 14  1  7  o 47.747  1.2377 22.862  0.8346  24.114  1.6634  21.601  1.6751  49.063  1.6951 46.431  1.8039 2.632141       2.475386  
1 1 1 14  1  8  f 126.926 3.3678 163.797 5.9114  159.227 13.317  167.445 10.630  125.115 5.3220 128.737 4.1286 -3.621788      6.735606  
1 1 1 14  1  9  o 41.509  1.2508 17.275  0.7333  15.993  1.4445  18.596  1.4892  39.943  1.8082 43.075  1.7286 -3.131832      2.501533  
1 1 1 14  1  10 f 61.996  1.2975 38.539  1.1373  38.767  2.2499  38.307  2.2999  62.183  1.8091 61.809  1.8605 0.3744240      2.595085  
1 1 1 14  1  11 o 18.701  1.4960 3.4826  0.3906  2.7137  0.7119  4.4177  0.8656  16.431  2.1662 20.970  2.0640 -4.538486      2.992023  
1 1 1 14  1  12 o 20.620  1.4527 4.2717  0.4226  4.1474  0.8069  4.4083  0.8874  20.309  1.9866 20.930  2.1200 -0.6211777     2.905350  
1 1 1 14  1  13 o 30.000  1.4567 8.9712  0.5883  9.6816  1.4692  8.4969  0.9812  30.935  2.3746 29.064  1.6880 1.871468       2.913408  
1 1 1 14  1  14 o 26.478  1.2820 7.0764  0.4800  7.1227  0.9631  7.0304  0.9571  26.564  1.8128 26.392  1.8132 0.1727428      2.563930  
1 1 1 14  1  15 o 20.916  1.5365 4.4404  0.4526  4.6452  0.9680  4.2605  0.8500  21.353  2.2666 20.480  2.0751 0.8724804      3.073033  
1 1 1 14  1  16 o 46.506  2.0262 22.706  1.3069  24.333  2.4203  20.797  2.8409  48.559  2.4921 44.452  3.1954 4.106819       4.052319  
1 1 1 14  1  17 o 19.145  1.2053 3.5855  0.3135  4.9601  0.8006  2.7012  0.5151  22.004  1.8193 16.286  1.5815 5.718494       2.410601  
1 1 1 14  1  18 o 10.996  1.6376 1.3226  0.2497  1.0511  0.5283  1.5658  0.4735  9.7226  2.6466 12.270  1.9295 -2.547082      3.275284  
1 1 1 14  1  19 o 7.2307  1.6906 0.5576  0.2013  0.4787  0.3882  0.6426  0.4181  6.8133  2.3475 7.6481  2.4333 -0.8347502     3.381101  
1 1 1 14  1  20 o 12.083  1.6274 1.6714  0.2646  1.5268  0.4754  1.8529  0.5968  11.597  2.1292 12.569  2.4619 -0.9717503     3.254878  
1 1 1 14  1  21 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 14  2  0  o 41.364  1.3290 17.420  0.7345  15.675  1.7550  18.676  1.2633  39.538  2.2194 43.190  1.4624 -3.652790      2.657920  
1 1 1 14  2  1  o 34.954  1.7535 12.985  0.7757  9.3891  1.8828  15.505  1.3193  30.562  3.0804 39.346  1.6766 -8.783800      3.507084  
1 1 1 14  2  2  o 41.066  1.2221 16.960  0.6944  16.308  1.5579  17.484  1.2527  40.343  1.9308 41.789  1.4988 -1.446190      2.444282  
1 1 1 14  2  3  o 123.103 2.3731 152.821 4.1062  146.856 8.6417  158.221 7.8236  120.757 3.5782 125.449 3.1182 -4.692001      4.746218  
1 1 1 14  2  4  o 55.859  1.8732 31.212  1.4451  32.230  3.3377  30.434  2.5486  56.633  2.9467 55.084  2.3133 1.548595       3.746309  
1 1 1 14  2  5  o 42.595  1.7505 18.153  1.0011  18.470  2.4709  17.938  1.6830  42.881  2.8811 42.308  1.9890 0.5726166      3.500929  
1 1 1 14  2  6  o 78.942  2.0197 62.654  2.2070  62.142  4.9966  63.059  3.9531  78.611  3.1781 79.273  2.4933 -0.6623917     4.039402  
1 1 1 14  2  7  o 59.043  1.9211 34.847  1.4821  35.785  3.8725  34.265  2.4009  59.626  3.2473 58.460  2.0535 1.166573       3.842118  
1 1 1 14  2  8  o 90.335  2.0549 81.858  2.6024  79.875  4.8009  84.204  5.6828  89.176  2.6918 91.494  3.1056 -2.317978      4.109789  
1 1 1 14  2  9  o 121.285 2.3994 148.349 4.1151  144.756 8.1553  152.009 8.3064  119.800 3.4037 122.770 3.3829 -2.970810      4.798881  
1 1 1 14  2  10 o 56.191  1.8157 32.104  1.3568  29.879  3.3135  33.648  2.2977  54.464  3.0419 57.918  1.9836 -3.453506      3.631467  
1 1 1 14  2  11 o 24.492  1.3353 6.0395  0.4606  6.5786  0.9127  5.4903  0.9300  25.604  1.7824 23.380  1.9888 2.223635       2.670609  
1 1 1 14  2  12 o 39.153  1.1520 15.399  0.6283  15.505  1.1446  15.270  1.3927  39.318  1.4556 38.989  1.7860 0.3291779      2.304068  
1 1 1 14  2  13 o 32.084  1.6048 10.464  0.6973  10.038  1.6530  10.775  1.2060  31.458  2.6274 32.710  1.8435 -1.251694      3.209611  
1 1 1 14  2  14 o 48.407  1.6549 23.796  1.1294  23.970  2.3708  23.638  2.1569  48.542  2.4420 48.272  2.2341 0.2705421      3.309784  
1 1 1 14  2  15 o 9.3086  1.2195 0.9019  0.1545  0.8358  0.2970  0.9735  0.3222  8.9477  1.7209 9.6694  1.7282 -0.7217236     2.438906  
1 1 1 14  2  16 o 42.061  1.7233 18.248  1.0243  19.194  2.0655  17.318  2.0321  43.165  2.3925 40.957  2.4808 2.207928       3.446537  
1 1 1 14  2  17 o 38.261  1.9315 15.476  1.0421  14.689  2.1276  16.233  2.0425  37.208  2.8590 39.313  2.5978 -2.104126      3.862943  
1 1 1 14  2  18 o 20.861  1.5916 4.5934  0.4692  4.7547  0.9360  4.4312  0.9410  21.252  2.2022 20.470  2.2984 0.7815189      3.183117  
1 1 1 14  2  19 o 8.4754  1.6397 0.7714  0.1802  0.8778  0.5578  0.7206  0.2662  8.7841  2.8120 8.1667  1.6872 0.6173878      3.279330  
1 1 1 14  2  20 o 6.7017  1.7427 0.4467  0.2081  0.6889  0.5273  0.2889  0.3437  7.7306  2.7290 5.6727  2.1683 2.057932       3.485478  
1 1 1 14  2  21 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 14  3  0  o 50.052  1.5839 24.890  1.1023  23.023  1.9521  27.312  2.5320  47.927  2.0365 52.176  2.4264 -4.248920      3.167786  
1 1 1 14  3  1  o 56.222  1.6761 31.656  1.2827  32.029  3.0617  31.386  2.2076  56.481  2.7104 55.964  1.9724 0.5167465      3.352119  
1 1 1 14  3  2  o 65.182  2.0786 43.295  1.8090  39.482  4.3490  46.011  3.0973  62.630  3.4720 67.735  2.2864 -5.105587      4.157163  
1 1 1 14  3  3  o 70.419  1.8013 49.978  1.7816  45.931  3.6901  53.755  3.4449  67.632  2.7280 73.205  2.3529 -5.572479      3.602558  
1 1 1 14  3  4  o 58.708  3.4104 35.412  2.4683  33.223  6.8810  36.636  3.8490  57.060  6.0297 60.356  3.1886 -3.295803      6.820858  
1 1 1 14  3  5  o 50.925  1.6701 26.052  1.1798  25.638  2.6461  26.385  2.1290  50.542  2.6177 51.308  2.0747 -0.7659798     3.340192  
1 1 1 14  3  6  o 26.727  1.7611 7.3082  0.6459  5.9559  1.3839  8.4917  1.2113  24.349  2.8418 29.105  2.0809 -4.755613      3.522220  
1 1 1 14  3  7  o 50.442  1.9204 25.427  1.2266  26.056  3.3822  25.070  1.9245  50.872  3.3242 50.012  1.9240 0.8592072      3.840861  
1 1 1 14  3  8  o 17.476  2.0093 3.1109  0.4644  3.1708  1.1150  3.0682  0.7959  17.464  3.3121 17.488  2.2757 -0.2360153E-01 4.018538  
1 1 1 14  3  9  o 63.194  1.7511 40.497  1.5180  37.328  3.4355  43.006  2.7196  60.915  2.8199 65.473  2.0769 -4.557747      3.502211  
1 1 1 14  3  10 o 78.796  1.6429 62.203  1.8237  65.254  3.8924  59.514  3.4314  80.597  2.4147 76.996  2.2283 3.600868       3.285789  
1 1 1 14  3  11 o 73.159  1.7235 53.704  1.7545  55.602  3.9570  52.192  3.1520  74.269  2.6640 72.049  2.1874 2.219826       3.446961  
1 1 1 14  3  12 o 52.928  1.4328 27.991  1.0156  29.167  2.5390  27.207  1.6926  53.794  2.3600 52.063  1.6256 1.731091       2.865660  
1 1 1 14  3  13 o 20.837  1.5484 4.3422  0.4522  3.7323  0.8200  5.0921  1.0082  19.228  2.1323 22.447  2.2458 -3.219446      3.096784  
1 1 1 14  3  14 o 12.990  1.3990 1.7036  0.2394  2.6865  0.5664  0.9840  0.4146  16.318  1.7355 9.6629  2.1948 6.654996       2.798059  
1 1 1 14  3  15 f 38.444  1.5149 15.046  0.8218  16.509  1.6753  13.636  1.6130  40.299  2.0786 36.588  2.2043 3.711094       3.029753  
1 1 1 14  3  16 o 48.411  2.3229 24.844  1.5425  24.577  3.5619  25.049  2.7206  47.794  3.7263 49.027  2.7746 -1.233177      4.645860  
1 1 1 14  3  17 o 40.661  2.3376 17.689  1.2018  17.094  1.8873  18.731  3.3084  40.518  2.3290 40.805  4.0539 -0.2864990     4.675275  
1 1 1 14  3  18 o 12.999  2.0822 1.8625  0.3580  2.2213  0.9082  1.6291  0.5909  13.843  3.3185 12.154  2.5159 1.688603       4.164413  
1 1 1 14  3  19 o 5.9492  1.3133 0.3372  0.1408  0.5832  0.2537  0.0306  0.3162  7.3139  1.7543 4.5845  1.9549 2.729407       2.626660  
1 1 1 14  3  20 o 8.6376  2.3457 0.8588  0.3664  0.6395  0.5652  1.2628  1.0416  7.5781  2.8084 9.6971  3.7580 -2.119003      4.691421  
1 1 1 14  3  21 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 14  4  0  o 43.456  1.1340 18.910  0.6969  18.720  1.3851  19.102  1.4024  43.236  1.6018 43.675  1.6055 -0.4390984     2.267917  
1 1 1 14  4  1  o 68.615  1.7264 47.189  1.6728  45.812  3.2194  48.677  3.4822  67.580  2.3819 69.651  2.4998 -2.070511      3.452867  
1 1 1 14  4  2  o 32.103  1.3895 10.463  0.6174  9.0010  1.3209  11.745  1.1591  29.962  2.2043 34.244  1.6924 -4.282738      2.779048  
1 1 1 14  4  3  f 152.732 2.2568 234.536 4.8728  239.036 9.9505  230.216 9.5490  154.158 3.2274 151.306 3.1555 2.851349       4.513667  
1 1 1 14  4  4  o 97.260  1.4284 94.042  1.7542  97.640  4.8814  92.024  2.7383  98.645  2.4742 95.875  1.4280 2.769699       2.856769  
1 1 1 14  4  5  o 55.354  1.3667 30.356  0.9814  29.279  1.5676  32.159  2.6247  54.080  1.4494 56.629  2.3175 -2.548569      2.733377  
1 1 1 14  4  6  o 65.758  1.6302 43.501  1.5042  41.475  3.1850  45.315  2.8504  64.287  2.4771 67.229  2.1199 -2.941971      3.260388  
1 1 1 14  4  7  o 131.176 3.2001 174.080 5.7819  175.469 13.348  173.020 10.200  131.426 5.0783 130.927 3.8954 0.4986572      6.400192  
1 1 1 14  4  8  o 24.900  1.4431 6.2037  0.5070  6.8443  1.0630  5.6194  0.9694  26.127  2.0344 23.674  2.0474 2.453478       2.886290  
1 1 1 14  4  9  o 18.624  1.6777 3.4037  0.3995  3.7979  1.1125  3.1829  0.6234  19.428  2.8633 17.820  1.7493 1.607761       3.355328  
1 1 1 14  4  10 o 21.464  1.7183 4.6233  0.4905  4.6533  1.2306  4.6034  0.8155  21.503  2.8615 21.425  1.9031 0.7755852E-01  3.436578  
1 1 1 14  4  11 o 55.976  1.4639 31.393  1.1511  32.936  2.5013  30.079  2.1323  57.230  2.1853 54.722  1.9483 2.507481       2.927717  
1 1 1 14  4  12 o 62.381  3.0163 38.872  2.4224  35.681  3.7956  44.501  6.6955  59.291  3.2008 65.470  5.1134 -6.178486      6.032597  
1 1 1 14  4  13 o 35.655  1.6792 12.864  0.8464  13.379  1.7140  12.361  1.6722  36.363  2.3569 34.947  2.3925 1.415718       3.358415  
1 1 1 14  4  14 o 14.485  1.0593 2.1151  0.2166  1.9927  0.4358  2.2361  0.4307  14.065  1.5494 14.906  1.4449 -0.8411331     2.118568  
1 1 1 14  4  15 o 16.116  1.4586 2.6564  0.3290  2.4273  0.6912  2.8646  0.6280  15.424  2.2405 16.807  1.8683 -1.382924      2.917228  
1 1 1 14  4  16 o 25.422  1.2364 6.5655  0.4393  6.4546  0.8032  6.6994  0.9696  25.223  1.5921 25.621  1.8921 -0.3982201     2.472821  
1 1 1 14  4  17 o 21.827  1.5161 4.9244  0.4460  4.8730  0.7566  4.9980  1.0863  21.820  1.7338 21.834  2.4876 -0.1432800E-01 3.032243  
1 1 1 14  4  18 o 29.065  2.1696 9.3539  0.8680  9.0778  1.9622  9.5730  1.5566  28.298  3.4671 29.832  2.6090 -1.534250      4.339120  
1 1 1 14  4  19 o 24.650  2.0639 6.9585  0.7193  7.0229  1.4585  6.8958  1.4193  24.730  2.9488 24.570  2.8884 0.1603451      4.127706  
1 1 1 14  4  20 o 16.076  5.8395 5.8741  2.4298  5.8741  2.4298  ?       ?       16.076  5.8395 ?       ?      ?              ?         
1 1 1 14  5  0  o 61.590  1.8634 38.076  1.6225  37.974  3.1928  38.181  3.2988  61.510  2.5953 61.670  2.6745 -0.1601677     3.726800  
1 1 1 14  5  1  o 52.131  1.7066 27.041  1.2387  25.159  2.2058  29.451  2.8255  50.093  2.2017 54.169  2.6081 -4.076080      3.413128  
1 1 1 14  5  2  o 33.695  1.4497 11.527  0.6640  10.432  1.5286  12.368  1.1739  32.249  2.3700 35.142  1.6702 -2.893093      2.899411  
1 1 1 14  5  3  o 100.713 2.6344 102.002 3.7322  98.580  6.9767  105.937 8.0252  98.941  3.5257 102.484 3.9154 -3.542290      5.268836  
1 1 1 14  5  4  o 73.751  1.7464 54.001  1.7837  49.890  3.1237  59.472  4.1579  70.538  2.2142 76.964  2.7012 -6.426147      3.492702  
1 1 1 14  5  5  o 34.687  1.4994 12.023  0.7335  11.047  1.3874  13.118  1.5562  33.198  2.0896 36.175  2.1510 -2.976509      2.998868  
1 1 1 14  5  6  o 71.106  1.6522 50.690  1.6602  52.393  3.4213  49.085  3.2254  72.262  2.3673 69.950  2.3055 2.312477       3.304458  
1 1 1 14  5  7  o 98.381  2.1053 97.191  2.9251  101.401 6.0924  93.303  5.6267  100.417 3.0335 96.344  2.9201 4.073563       4.210618  
1 1 1 14  5  8  o 62.623  6.0958 0.0000  0.0000  ?       ?       40.188  7.6347  ?       ?      62.623  6.0958 ?              ?         
1 1 1 14  5  9  o 8.6693  1.9503 0.6938  0.2624  1.0878  0.6584  0.4328  0.4362  10.302  3.0088 7.0369  2.4824 3.264965       3.900648  
1 1 1 14  5  10 o 82.572  2.1815 68.682  2.5381  69.111  5.3510  68.295  4.8281  82.787  3.2318 82.358  2.9312 0.4293900      4.363061  
1 1 1 14  5  11 o 8.6751  1.7647 0.6663  0.2226  0.2798  0.3464  1.3610  0.6227  5.9634  2.2009 11.387  2.7592 -5.423329      3.529465  
1 1 1 14  5  12 o 64.838  2.0019 42.566  1.8303  42.789  3.5141  42.324  3.8200  65.050  2.7010 64.625  2.9555 0.4250870      4.003842  
1 1 1 14  5  13 o 78.050  2.1947 62.211  2.4203  63.150  4.7545  61.237  4.9300  78.692  3.0210 77.407  3.1845 1.284790       4.389439  
1 1 1 14  5  14 o 56.578  2.1167 32.826  1.6705  33.936  3.7274  31.925  3.0271  57.301  3.2525 55.855  2.7097 1.445408       4.233408  
1 1 1 14  5  15 o 8.2610  1.7678 0.7053  0.2259  0.5935  0.4899  0.8011  0.4193  7.8221  2.6388 8.6998  2.3530 -0.8776946     3.535529  
1 1 1 14  5  16 o 27.589  1.4045 7.8263  0.5401  8.1785  1.0019  7.4143  1.1719  28.332  1.7681 26.846  2.1826 1.485975       2.808903  
1 1 1 14  5  17 o 18.282  1.3853 3.4364  0.3572  3.7976  0.7548  3.1119  0.6781  19.189  1.9667 17.375  1.9515 1.814455       2.770648  
1 1 1 14  5  18 o 15.659  1.5970 2.5917  0.3513  2.1792  0.6765  3.0376  0.7310  14.323  2.3615 16.996  2.1506 -2.672465      3.194000  
1 1 1 14  5  19 o 16.340  1.7164 3.0266  0.3722  3.5883  0.7076  2.4032  0.7853  18.343  1.9288 14.338  2.8397 4.005202       3.432804  
1 1 1 14  5  20 o 14.840  1.9007 2.6251  0.3878  2.1054  0.7080  3.2544  0.8574  13.054  2.7930 16.625  2.5786 -3.570939      3.801356  
1 1 1 14  6  0  o 129.123 2.2443 167.613 4.0533  167.296 7.4632  167.989 8.8712  129.049 2.8916 129.196 3.4332 -0.1466827     4.488698  
1 1 1 14  6  1  o 14.082  1.3444 1.9448  0.2582  1.7265  0.4337  2.2660  0.6380  13.130  1.6517 15.035  2.1217 -1.904988      2.688766  
1 1 1 14  6  2  o 23.514  1.3139 5.5363  0.4348  5.6016  0.9255  5.4784  0.8201  23.642  1.9573 23.386  1.7533 0.2564106      2.627791  
1 1 1 14  6  3  o 44.915  1.0358 20.201  0.6577  20.007  1.3319  20.389  1.2994  44.702  1.4897 45.128  1.4397 -0.4264793     2.071696  
1 1 1 14  6  4  o 38.729  1.4089 15.029  0.7697  16.713  1.5851  13.439  1.4962  40.840  1.9406 36.618  2.0430 4.222229       2.817781  
1 1 1 14  6  5  o 77.989  1.8601 60.455  2.0160  66.629  4.6436  55.718  3.5629  81.448  2.8506 74.529  2.3902 6.918808       3.720138  
1 1 1 14  6  6  o 127.838 2.8882 163.658 5.0838  175.966 11.983  154.588 8.8297  131.822 4.5453 123.853 3.5646 7.968773       5.776326  
1 1 1 14  6  7  o 26.369  1.2886 6.9395  0.4788  7.7184  1.0233  6.2545  0.8999  27.754  1.8436 24.985  1.8010 2.768970       2.577293  
1 1 1 14  6  8  o 147.816 3.0861 221.559 6.3776  223.232 11.768  219.579 13.923  148.597 3.9599 147.034 4.7344 1.562668       6.172157  
1 1 1 14  6  9  o 92.927  3.4422 92.378  3.6538  75.881  10.821  100.788 5.5163  85.763  6.3089 100.091 2.7556 -14.32803      6.884429  
1 1 1 14  6  10 o 32.751  1.3698 10.999  0.5759  9.8006  1.4799  11.763  0.9427  31.231  2.3692 34.270  1.3755 -3.038380      2.739525  
1 1 1 14  6  11 o 13.254  2.1101 1.6387  0.3472  2.8470  1.0679  1.0567  0.5144  16.464  3.3594 10.044  2.5543 6.419251       4.220212  
1 1 1 14  6  12 o 38.420  1.7193 14.920  0.9324  15.378  1.8241  14.441  1.9075  39.038  2.3363 37.802  2.5230 1.236225       3.438541  
1 1 1 14  6  13 o 6.7061  1.2803 0.4586  0.1281  0.1688  0.3754  0.6087  0.1945  5.6239  2.2355 7.7884  1.2486 -2.164499      2.560515  
1 1 1 14  6  14 o 57.066  1.9906 33.406  1.6062  34.068  3.2636  32.764  3.1626  57.614  2.8323 56.518  2.7979 1.095520       3.981223  
1 1 1 14  6  15 o 22.388  1.4851 5.0992  0.4689  4.7042  0.8868  5.5424  0.9951  21.479  2.0643 23.298  2.1355 -1.819401      2.970164  
1 1 1 14  6  16 f 16.512  1.2804 2.7521  0.2920  3.0341  0.6861  2.5431  0.5085  17.205  1.9938 15.819  1.6071 1.385691       2.560887  
1 1 1 14  6  17 o 22.827  1.3145 5.3667  0.4237  5.0146  0.8447  5.7212  0.8502  22.055  1.9150 23.598  1.8014 -1.543447      2.629081  
1 1 1 14  6  18 o 23.852  1.4514 6.0133  0.4691  5.5818  1.0912  6.3388  0.8229  22.908  2.3817 24.797  1.6593 -1.888973      2.902768  
1 1 1 14  6  19 o 11.078  1.3620 1.3073  0.2063  1.5552  0.4793  1.1200  0.3622  12.030  1.9920 10.126  1.8579 1.903949       2.723922  
1 1 1 14  6  20 o 6.6263  1.9083 0.3831  0.2814  0.3689  0.5799  0.3965  0.5468  6.6279  2.7241 6.6248  2.6731 0.3079891E-02  3.816552  
1 1 1 14  7  0  o 33.239  1.5042 11.111  0.6972  10.696  1.5225  11.462  1.2863  32.656  2.3311 33.822  1.9016 -1.166000      3.008335  
1 1 1 14  7  1  o 119.384 2.3910 143.457 4.0349  149.847 8.1334  137.166 8.0073  122.034 3.3324 116.735 3.4297 5.298935       4.782043  
1 1 1 14  7  2  o 89.416  2.3359 80.540  2.9356  78.910  6.2270  81.993  5.5537  88.523  3.5171 90.309  3.0748 -1.786240      4.671708  
1 1 1 14  7  3  o 80.521  1.5805 64.795  1.7859  68.068  3.9035  62.035  3.2920  82.375  2.3694 78.667  2.0924 3.708649       3.160995  
1 1 1 14  7  4  o 40.507  1.4089 16.456  0.7903  16.558  1.4164  16.328  1.7878  40.659  1.7418 40.355  2.2151 0.3038521      2.817844  
1 1 1 14  7  5  o 41.897  1.3600 17.568  0.8028  17.150  1.5184  18.036  1.7035  41.374  1.8350 42.421  2.0078 -1.047508      2.720022  
1 1 1 14  7  6  o 15.207  1.6132 2.3034  0.3229  1.3439  0.5538  3.6449  0.7743  11.347  2.5073 19.067  2.0305 -7.720290      3.226426  
1 1 1 14  7  7  o 27.178  1.3254 7.4007  0.5087  6.8204  0.9954  8.0073  1.0405  26.087  1.9077 28.268  1.8404 -2.180975      2.650745  
1 1 1 14  7  8  o 44.086  1.1852 19.419  0.7370  21.089  1.5610  17.925  1.3963  45.875  1.7014 42.296  1.6506 3.578323       2.370452  
1 1 1 14  7  9  o 48.407  1.4025 23.496  0.9593  23.093  1.8656  23.923  1.9749  47.983  1.9440 48.831  2.0222 -0.8488388     2.805063  
1 1 1 14  7  10 o 68.278  1.5987 46.735  1.5254  48.050  3.3771  45.651  2.7821  69.125  2.4428 67.432  2.0629 1.693871       3.197304  
1 1 1 14  7  11 o 19.765  1.4825 3.9323  0.4140  3.7371  0.8290  4.1271  0.8270  19.272  2.1507 20.259  2.0411 -0.9869690     2.965099  
1 1 1 14  7  12 o 30.963  1.4375 9.6003  0.6138  9.2115  1.0740  10.119  1.4325  30.263  1.7744 31.662  2.2621 -1.398861      2.874985  
1 1 1 14  7  13 o 51.526  1.7179 26.808  1.2275  25.969  2.1840  27.885  2.8030  50.684  2.1545 52.367  2.6763 -1.683193      3.435743  
1 1 1 14  7  14 o 19.609  1.3401 3.9868  0.3493  3.3882  0.8236  4.4276  0.6065  18.251  2.2564 20.968  1.4463 -2.717089      2.680166  
1 1 1 14  7  15 o 15.910  1.0832 2.4892  0.2361  3.0875  0.5823  2.0813  0.3971  17.458  1.6679 14.362  1.3826 3.095364       2.166411  
1 1 1 14  7  16 o 36.472  2.4061 14.097  1.1305  13.447  1.7994  15.194  3.0414  35.945  2.5030 37.000  4.1100 -1.054855      4.812195  
1 1 1 14  7  17 o 56.474  3.0779 37.211  2.4554  38.683  4.8864  35.724  4.9353  57.830  4.2248 55.117  4.4771 2.713039       6.155762  
1 1 1 14  7  18 o 17.969  1.5430 3.4409  0.3856  3.9751  0.7512  2.8776  0.7922  19.521  1.9240 16.416  2.4129 3.104959       3.086076  
1 1 1 14  7  19 o 9.4001  1.8749 0.9737  0.2572  0.5557  0.4238  1.6193  0.6546  7.1659  2.4543 11.634  2.8351 -4.468490      3.749799  
1 1 1 14  7  20 o 7.5313  1.8913 0.6469  0.2390  0.4385  0.3870  0.9836  0.6251  6.3739  2.3290 8.6888  2.9805 -2.314912      3.782542  
1 1 1 14  8  0  o 47.680  1.2321 22.762  0.8298  23.149  1.7175  22.400  1.6053  48.071  1.7864 47.290  1.6973 0.7804565      2.464167  
1 1 1 14  8  1  o 22.395  1.4308 5.0316  0.4525  4.6765  0.9003  5.3903  0.9095  21.599  2.0842 23.192  1.9609 -1.592999      2.861660  
1 1 1 14  8  2  o 30.144  1.5016 9.1122  0.6397  9.2810  1.2644  8.9392  1.2950  30.428  2.0776 29.859  2.1685 0.5687027      3.003120  
1 1 1 14  8  3  o 65.414  1.7788 42.938  1.6451  41.452  3.2658  44.445  3.3151  64.272  2.5406 66.556  2.4904 -2.284164      3.557647  
1 1 1 14  8  4  o 55.938  1.2656 31.023  0.9913  35.824  2.2243  27.163  1.7884  59.798  1.8598 52.077  1.7171 7.720291       2.531298  
1 1 1 14  8  5  o 28.799  1.5525 8.3244  0.6313  7.6875  1.2515  8.9726  1.2738  27.684  2.2602 29.914  2.1291 -2.229744      3.105090  
1 1 1 14  8  6  o 34.292  1.2749 11.799  0.6152  11.487  1.2936  12.082  1.1729  33.855  1.9105 34.729  1.6887 -0.8740196     2.549855  
1 1 1 14  8  7  o 73.641  1.7321 54.727  1.7473  56.518  3.0867  52.390  4.0266  75.079  2.0556 72.204  2.7883 2.874092       3.464167  
1 1 1 14  8  8  o 102.964 1.7497 105.929 2.3770  109.194 6.1053  103.848 3.8924  104.162 2.9307 101.767 1.9124 2.395714       3.499441  
1 1 1 14  8  9  o 41.651  1.2435 17.448  0.7200  16.837  1.5917  17.952  1.3148  40.973  1.9424 42.329  1.5531 -1.356571      2.486905  
1 1 1 14  8  10 o 54.669  1.4250 29.935  1.0989  32.131  2.3260  27.969  2.0830  56.560  2.0562 52.779  1.9733 3.780941       2.849934  
1 1 1 14  8  11 o 32.466  1.3368 10.628  0.6108  11.464  1.1955  9.7553  1.2487  33.786  1.7693 31.147  2.0045 2.638483       2.673639  
1 1 1 14  8  12 o 41.825  1.6010 17.796  0.9294  16.448  2.0304  18.935  1.7140  40.304  2.5188 43.347  1.9770 -3.043293      3.202061  
1 1 1 14  8  13 o 9.8138  1.2466 0.9857  0.1675  0.7323  0.3123  1.2789  0.3614  8.3549  1.9096 11.273  1.6028 -2.917793      2.493122  
1 1 1 14  8  14 o 14.301  1.3584 2.0926  0.2651  1.9222  0.6069  2.2247  0.4706  13.750  2.2069 14.852  1.5844 -1.101868      2.716750  
1 1 1 14  8  15 o 20.865  1.3081 4.4907  0.3529  4.1237  0.9028  4.7262  0.5793  20.078  2.2484 21.652  1.3377 -1.574301      2.616239  
1 1 1 14  8  16 o 22.504  1.4101 5.2603  0.4399  6.4370  0.8805  4.0855  0.8790  25.116  1.7528 19.892  2.2094 5.223564       2.820223  
1 1 1 14  8  17 o 20.323  1.7177 4.2208  0.4580  3.7627  0.7293  4.9943  1.2312  19.083  1.9107 21.563  2.8549 -2.479509      3.435341  
1 1 1 14  8  18 o 12.646  1.7525 1.7468  0.2987  1.7180  0.5230  1.7850  0.6963  12.771  2.0477 12.521  2.8447 0.2504787      3.505035  
1 1 1 14  8  19 o 21.858  1.9293 5.5027  0.5954  5.7136  1.2424  5.3086  1.1431  22.182  2.8006 21.534  2.6543 0.6480350      3.858592  
1 1 1 14  8  20 o 7.6017  2.9141 0.6920  0.6223  0.6920  0.6223  ?       ?       7.6017  2.9141 ?       ?      ?              ?         
1 1 1 14  9  0  o 21.583  1.3938 4.6330  0.4210  4.2524  0.7613  5.1037  0.9418  20.602  1.8478 22.564  2.0871 -1.962254      2.787504  
1 1 1 14  9  1  o 78.553  1.7731 61.902  1.9692  63.670  4.0141  60.199  3.8654  79.652  2.5197 77.454  2.4953 2.198631       3.546211  
1 1 1 14  9  2  o 39.211  1.4136 15.442  0.7795  14.807  1.6339  16.022  1.4908  38.432  2.1257 39.989  1.8640 -1.557365      2.827205  
1 1 1 14  9  3  o 105.455 1.7855 111.661 2.6018  112.220 4.6378  110.947 5.9264  105.799 2.1918 105.110 2.8191 0.6892548      3.570921  
1 1 1 14  9  4  o 57.664  1.4734 33.257  1.1952  32.120  2.2335  34.566  2.5708  56.613  1.9726 58.714  2.1893 -2.101147      2.946872  
1 1 1 14  9  5  o 19.377  1.2766 3.6674  0.3406  4.5561  0.8264  3.0443  0.5795  21.320  1.9381 17.433  1.6620 3.887228       2.553101  
1 1 1 14  9  6  o 116.404 2.8300 136.396 4.6099  132.028 8.4278  141.670 10.176  114.438 3.6823 118.370 4.2984 -3.931717      5.659951  
1 1 1 14  9  7  f 89.893  1.8909 81.346  2.3965  85.161  4.6748  77.332  4.9172  92.081  2.5384 87.704  2.8033 4.376640       3.781777  
1 1 1 14  9  8  o 40.934  1.1602 16.867  0.6646  15.786  1.4141  17.826  1.2541  39.682  1.7817 42.185  1.4864 -2.502190      2.320336  
1 1 1 14  9  9  o 36.040  1.5203 12.928  0.7684  11.539  1.3976  14.625  1.7067  33.913  2.0606 38.167  2.2358 -4.254837      3.040564  
1 1 1 14  9  10 o 49.023  1.3250 24.197  0.8965  23.586  2.0358  24.678  1.6018  48.443  2.1013 49.603  1.6147 -1.160023      2.649984  
1 1 1 14  9  11 o 24.847  1.3003 6.2090  0.4529  6.2801  0.8449  6.1269  0.9762  25.010  1.6891 24.684  1.9773 0.3253479      2.600556  
1 1 1 14  9  12 o 11.732  1.2017 1.3843  0.1992  1.3004  0.3913  1.4712  0.4058  11.369  1.7209 12.094  1.6776 -0.7253036     2.403356  
1 1 1 14  9  13 o 50.356  1.9408 25.859  1.3808  24.922  2.6721  26.861  2.8572  49.429  2.7030 51.284  2.7857 -1.855137      3.881553  
1 1 1 14  9  14 o 38.028  1.3329 14.659  0.7141  14.279  1.4890  15.008  1.3721  37.529  1.9838 38.526  1.7808 -0.9968987     2.665789  
1 1 1 14  9  15 o 15.849  1.1568 2.5430  0.2567  2.5386  0.5585  2.5466  0.4749  15.821  1.7652 15.877  1.4956 -0.5654430E-01 2.313555  
1 1 1 14  9  16 o 15.998  1.4404 2.6083  0.3168  2.8121  0.7494  2.4590  0.5489  16.480  2.2737 15.516  1.7689 0.9642286      2.880730  
1 1 1 14  9  17 o 13.341  1.3118 1.8364  0.2472  1.9014  0.5125  1.7759  0.4776  13.561  1.8896 13.121  1.8200 0.4393749      2.623545  
1 1 1 14  9  18 o 12.305  1.5041 1.6211  0.2429  1.5610  0.4098  1.7087  0.5964  12.253  1.6721 12.357  2.5006 -0.1039534     3.008180  
1 1 1 14  9  19 o 9.2186  1.8358 0.9717  0.2492  0.6344  0.4305  1.4353  0.5916  7.4953  2.4735 10.942  2.7133 -3.446668      3.671518  
1 1 1 14  9  20 f 8.0757  3.0620 0.8359  0.6809  0.8359  0.6809  ?       ?       8.0757  3.0620 ?       ?      ?              ?         
1 1 1 14  10 0  o 188.505 2.5091 357.835 6.3849  357.606 15.472  357.995 10.871  188.232 4.1099 188.777 2.8793 -0.5455933     5.018140  
1 1 1 14  10 1  o 86.679  2.1546 75.282  2.6333  70.037  4.9703  81.191  5.6004  83.488  2.9766 89.870  3.1158 -6.382248      4.309126  
1 1 1 14  10 2  o 41.587  1.2376 17.331  0.7271  16.284  1.4439  18.394  1.4646  40.319  1.7906 42.855  1.7088 -2.535545      2.475167  
1 1 1 14  10 3  o 43.788  1.4478 19.437  0.8783  21.501  1.6413  17.061  1.8895  46.329  1.7713 41.246  2.2906 5.083054       2.895555  
1 1 1 14  10 4  o 51.884  1.4718 26.994  1.0794  28.180  2.1736  25.824  2.1442  53.018  2.0499 50.749  2.1126 2.269230       2.943626  
1 1 1 14  10 5  o 59.822  1.7074 35.956  1.4414  37.199  2.8179  34.654  2.9509  60.891  2.3139 58.753  2.5113 2.137440       3.414781  
1 1 1 14  10 6  o 68.221  2.0640 47.750  1.8005  50.748  2.9293  42.970  4.6726  71.145  2.0587 65.297  3.5780 5.848557       4.127960  
1 1 1 14  10 7  o 67.193  1.3441 45.292  1.2674  45.630  2.3712  44.904  2.7225  67.475  1.7571 66.910  2.0344 0.5643158      2.688166  
1 1 1 14  10 8  o 102.332 2.0782 105.744 2.8728  103.682 6.9064  107.213 4.9189  101.354 3.4071 103.309 2.3807 -1.954979      4.156411  
1 1 1 14  10 9  o 130.677 3.0369 172.791 5.4890  168.001 9.7124  179.016 12.623  128.835 3.7693 132.518 4.7628 -3.682800      6.073856  
1 1 1 14  10 10 o 34.781  1.2494 12.230  0.6052  13.113  1.1303  11.213  1.3025  36.156  1.5631 33.406  1.9495 2.750065       2.498749  
1 1 1 14  10 11 o 19.128  1.3222 3.4856  0.3358  2.7612  0.5315  4.7283  0.9118  16.584  1.6025 21.671  2.1036 -5.087057      2.644464  
1 1 1 14  10 12 o 63.003  2.2162 40.906  1.8603  42.567  3.1555  38.520  4.5325  64.834  2.4335 61.173  3.7046 3.661362       4.432395  
1 1 1 14  10 13 o 68.364  3.0376 49.106  2.8868  47.083  5.1649  51.668  6.5449  67.134  3.8468 69.595  4.7021 -2.461014      6.075175  
1 1 1 14  10 14 o 8.9357  1.4724 0.7894  0.1691  1.1185  0.4752  0.6076  0.2624  10.270  2.3614 7.6015  1.7596 2.668475       2.944885  
1 1 1 14  10 15 o 19.546  1.3322 3.8888  0.3680  4.1271  0.7521  3.6606  0.7204  20.135  1.8677 18.957  1.9001 1.178127       2.664333  
1 1 1 14  10 16 o 7.2450  1.5356 0.5474  0.1688  0.6070  0.3648  0.4961  0.3141  7.5883  2.2471 6.9017  2.0935 0.6866331      3.071252  
1 1 1 14  10 17 o 16.560  1.3616 2.7914  0.3016  3.1527  0.7714  2.5594  0.4952  17.320  2.2270 15.800  1.5672 1.520150       2.723178  
1 1 1 14  10 18 o 6.2608  1.4819 0.3628  0.1633  0.6484  0.3581  0.1234  0.3001  7.6655  2.2127 4.8561  1.9717 2.809405       2.963699  
1 1 1 14  10 19 o 5.2065  1.4992 0.1684  0.1704  0.1344  0.3007  0.2129  0.3933  4.8304  1.9694 5.5826  2.2610 -0.7521677     2.998476  
1 1 1 14  10 20 o 5.8724  2.3252 0.3231  0.4047  0.3231  0.4047  ?       ?       5.8724  2.3252 ?       ?      ?              ?         
1 1 1 14  11 0  o 105.172 1.8604 110.588 2.6346  113.413 6.4782  108.651 4.4406  106.233 3.0490 104.110 2.1327 2.123291       3.720868  
1 1 1 14  11 1  o 45.676  1.3175 20.904  0.8507  20.093  1.6907  21.724  1.7122  44.783  1.8877 46.568  1.8384 -1.784760      2.634953  
1 1 1 14  11 2  o 65.729  1.9785 43.412  1.8376  45.095  3.6545  41.710  3.6960  67.017  2.7266 64.440  2.8678 2.577553       3.957042  
1 1 1 14  11 3  o 83.703  1.6426 70.303  1.9406  69.744  4.0148  70.825  3.7564  83.371  2.4078 84.035  2.2350 -0.6634369     3.285219  
1 1 1 14  11 4  o 53.112  1.7244 27.822  1.2456  31.407  3.0761  25.383  2.0931  55.911  2.7509 50.314  2.0801 5.597076       3.448799  
1 1 1 14  11 5  o 81.077  2.0902 65.241  2.2173  69.823  5.8535  62.447  3.5694  83.252  3.5156 78.903  2.2619 4.349197       4.180352  
1 1 1 14  11 6  o 42.940  1.3664 18.519  0.8175  18.843  1.4959  18.129  1.8024  43.366  1.7247 42.514  2.1198 0.8511696      2.732777  
1 1 1 14  11 7  o 75.244  2.0478 56.903  2.1601  56.042  3.9962  57.917  4.7015  74.659  2.6763 75.828  3.1001 -1.169197      4.095533  
1 1 1 14  11 8  o 100.339 2.6922 101.853 3.8186  99.922  7.7047  103.750 7.5708  99.375  3.8766 101.303 3.7367 -1.927681      5.384316  
1 1 1 14  11 9  o 65.902  1.6716 43.665  1.5213  43.744  3.4808  43.603  2.7024  65.910  2.6405 65.895  2.0506 0.1531219E-01  3.343243  
1 1 1 14  11 10 o 71.747  1.8922 51.972  1.9007  51.952  3.5150  51.995  4.1386  71.788  2.4482 71.706  2.8858 0.8267212E-01  3.784392  
1 1 1 14  11 11 o 12.351  1.5152 1.4808  0.2482  0.9807  0.4041  2.2768  0.6432  9.6741  2.1453 15.028  2.1402 -5.353476      3.030336  
1 1 1 14  11 12 o 39.913  1.4868 16.158  0.8254  16.781  1.5158  15.413  1.8124  40.805  1.8573 39.022  2.3222 1.783466       2.973615  
1 1 1 14  11 13 o 19.610  1.3571 3.8521  0.3712  2.9751  0.6731  4.9304  0.8275  17.141  1.9634 22.078  1.8741 -4.937281      2.714204  
1 1 1 14  11 14 o 35.536  1.5131 12.885  0.7584  12.853  1.5817  12.914  1.4570  35.463  2.2300 35.608  2.0458 -0.1450844     3.026277  
1 1 1 14  11 15 o 11.037  1.1986 1.2254  0.1825  1.3474  0.4301  1.1354  0.3171  11.489  1.8717 10.585  1.4977 0.9036837      2.397141  
1 1 1 14  11 16 o 21.106  1.2869 4.5044  0.3789  5.3839  0.8691  3.8247  0.6717  22.883  1.8990 19.330  1.7374 3.552746       2.573848  
1 1 1 14  11 17 o 18.128  1.2425 3.3159  0.2960  3.7945  0.7876  3.0278  0.4741  19.035  2.0689 17.221  1.3765 1.813520       2.484954  
1 1 1 14  11 18 o 13.038  1.4290 1.8040  0.2624  2.0402  0.5621  1.5973  0.4921  13.830  2.0322 12.245  2.0095 1.584234       2.857944  
1 1 1 14  11 19 o 9.2064  2.2747 0.9388  0.3613  0.3222  0.5851  1.9342  0.9445  6.6057  2.7288 11.807  3.6403 -5.201339      4.549462  
1 1 1 14  11 20 o 9.2585  2.8621 1.1763  0.5833  1.1763  0.5833  ?       ?       9.2585  2.8621 ?       ?      ?              ?         
1 1 1 14  12 0  o 36.063  1.4733 13.034  0.7509  13.804  1.5268  12.289  1.4776  37.112  2.0570 35.014  2.1099 2.097824       2.946670  
1 1 1 14  12 1  o 53.927  1.2785 29.171  0.9732  30.605  1.9214  27.698  1.9720  55.276  1.7380 52.578  1.8753 2.698006       2.556900  
1 1 1 14  12 2  o 70.751  1.4650 50.060  1.4608  52.816  3.1112  47.620  2.7537  72.577  2.1434 68.926  1.9976 3.650513       2.929924  
1 1 1 14  12 3  o 57.727  1.6242 33.505  1.3190  32.097  2.7591  34.795  2.5269  56.551  2.4395 58.904  2.1450 -2.353073      3.248361  
1 1 1 14  12 4  o 59.657  2.1486 35.406  1.6415  34.306  2.5908  37.309  4.4801  58.484  2.2149 60.831  3.6825 -2.346344      4.297274  
1 1 1 14  12 5  f 46.889  1.3737 22.041  0.9100  22.216  1.7795  21.858  1.8625  47.082  1.8898 46.695  1.9943 0.3865356      2.747489  
1 1 1 14  12 6  o 50.394  1.3780 25.459  0.9814  26.901  1.9987  24.068  1.9283  51.796  1.9293 48.991  1.9680 2.805672       2.755968  
1 1 1 14  12 7  o 53.370  1.2732 28.574  0.9456  28.392  2.1047  28.723  1.7169  53.201  1.9781 53.539  1.6034 -0.3382912     2.546323  
1 1 1 14  12 8  o 94.855  2.5855 90.817  3.4634  87.091  6.6559  94.860  7.2206  92.848  3.5843 96.861  3.7273 -4.013100      5.171071  
1 1 1 14  12 9  o 19.020  1.4156 3.6355  0.3794  3.1871  0.7375  4.1105  0.7813  17.809  2.0706 20.231  1.9309 -2.422445      2.831197  
1 1 1 14  12 10 o 44.462  1.1400 19.882  0.6736  20.047  1.1234  19.635  1.6822  44.725  1.2560 44.199  1.9030 0.5253067      2.280076  
1 1 1 14  12 11 f 44.990  1.3304 20.342  0.8028  20.157  1.3492  20.614  1.9824  44.795  1.5060 45.184  2.1936 -0.3894806     2.660824  
1 1 1 14  12 12 o 40.824  1.6178 16.624  0.8882  15.488  1.4734  18.347  2.2364  39.182  1.8802 42.466  2.6332 -3.283813      3.235523  
1 1 1 14  12 13 o 27.474  1.2952 7.6531  0.5015  6.9823  1.0095  8.3152  0.9964  26.259  1.9222 28.689  1.7366 -2.429792      2.590495  
1 1 1 14  12 14 o 41.410  1.6698 17.506  0.9675  18.689  2.1513  16.539  1.7581  42.599  2.5251 40.221  2.1855 2.377583       3.339547  
1 1 1 14  12 15 o 17.320  1.1805 3.0545  0.2888  3.0336  0.5938  3.0743  0.5621  17.253  1.7208 17.388  1.6165 -0.1346092     2.360945  
1 1 1 14  12 16 o 15.951  1.0853 2.6152  0.2410  2.3679  0.5158  2.8320  0.4522  15.203  1.6963 16.698  1.3542 -1.495661      2.170521  
1 1 1 14  12 17 o 8.5204  1.3757 0.7878  0.1622  0.6982  0.3372  0.8708  0.3127  8.0144  2.0844 9.0263  1.7958 -1.011930      2.751308  
1 1 1 14  12 18 o 10.999  1.5584 1.3639  0.2344  1.0657  0.5005  1.6266  0.4410  9.5932  2.5601 12.404  1.7776 -2.811108      3.116762  
1 1 1 14  12 19 f 8.7164  3.0938 0.9517  0.6786  0.9517  0.6786  ?       ?       8.7164  3.0938 ?       ?      ?              ?         
1 1 1 14  13 0  o 74.033  1.4719 54.580  1.5267  50.373  2.7749  59.725  3.3941  70.894  1.9570 77.173  2.1991 -6.278183      2.943776  
1 1 1 14  13 1  o 79.132  1.6643 62.209  1.7941  66.771  4.3526  59.011  3.0521  81.538  2.6690 76.727  1.9889 4.811348       3.328596  
1 1 1 14  13 2  o 49.113  1.6393 24.435  1.1232  28.354  2.2072  20.375  2.2868  53.178  2.0753 45.048  2.5381 8.129471       3.278589  
1 1 1 14  13 3  o 74.905  1.5028 56.116  1.5870  59.580  3.3742  53.039  2.9963  77.076  2.1889 72.734  2.0598 4.341713       3.005616  
1 1 1 14  13 4  o 28.030  1.3134 7.8246  0.5173  8.6726  1.1332  7.1124  0.9517  29.416  1.9261 26.643  1.7860 2.772936       2.626737  
1 1 1 14  13 5  o 58.057  1.3914 33.948  1.1349  36.949  2.2109  30.784  2.3319  60.716  1.8207 55.399  2.1046 5.317352       2.782849  
1 1 1 14  13 6  o 22.403  1.4203 5.0382  0.4495  5.2359  0.8912  4.8369  0.9070  22.849  1.9501 21.957  2.0654 0.8916378      2.840569  
1 1 1 14  13 7  o 61.361  1.8751 38.221  1.5396  39.827  2.6243  35.942  3.7250  63.000  2.0827 59.722  3.1186 3.278244       3.750110  
1 1 1 14  13 8  o 61.544  1.3662 38.012  1.1854  38.102  2.2698  37.914  2.4813  61.630  1.8415 61.458  2.0187 0.1722145      2.732442  
1 1 1 14  13 9  o 22.449  1.3303 5.0798  0.4183  4.8241  0.8914  5.3059  0.7884  21.906  2.0345 22.991  1.7145 -1.085501      2.660579  
1 1 1 14  13 10 o 49.506  1.7044 24.582  1.1534  23.777  1.9864  25.696  2.7506  48.607  2.0434 50.405  2.7285 -1.798145      3.408825  
1 1 1 14  13 11 o 51.552  1.8202 26.712  1.3026  24.875  2.3007  29.109  3.0027  49.594  2.3195 53.510  2.8058 -3.915863      3.640393  
1 1 1 14  13 12 o 16.716  1.3525 2.8554  0.3143  2.4115  0.6540  3.2663  0.6052  15.431  2.1192 18.000  1.6812 -2.569893      2.705057  
1 1 1 14  13 13 o 9.6612  1.5061 0.9591  0.1978  1.3084  0.4657  0.7012  0.3439  11.166  2.1626 8.1565  2.0969 3.009330       3.012235  
1 1 1 14  13 14 o 14.286  1.2875 2.0715  0.2601  2.0676  0.5220  2.0754  0.5184  14.272  1.8289 14.301  1.8126 -0.2878380E-01 2.574973  
1 1 1 14  13 15 o 19.150  1.4025 3.8513  0.3494  3.3627  0.8656  4.1820  0.5859  17.991  2.4057 20.308  1.4425 -2.317114      2.804986  
1 1 1 14  13 16 o 6.8598  1.5052 0.4799  0.1546  0.5647  0.3887  0.4239  0.2568  7.3630  2.3466 6.3567  1.8858 1.006247       3.010407  
1 1 1 14  13 17 f 22.607  1.3512 5.3266  0.4289  5.5319  0.9309  5.1512  0.7952  22.949  2.0282 22.265  1.7858 0.6831932      2.702328  
1 1 1 14  13 18 o 9.3279  1.6526 0.9636  0.2033  1.1668  0.5523  0.8453  0.3217  9.9178  2.7086 8.7380  1.8944 1.179720       3.305288  
1 1 1 14  13 19 o 10.697  3.5557 1.6756  0.8895  1.6756  0.8895  ?       ?       10.697  3.5557 ?       ?      ?              ?         
1 1 1 14  14 0  o 11.484  1.2879 1.2428  0.1920  1.8942  0.5357  0.8789  0.2992  13.747  1.9484 9.2217  1.6849 4.525297       2.575874  
1 1 1 14  14 1  o 88.632  2.4291 80.371  2.7380  84.030  4.4035  74.355  7.2389  91.504  2.4062 85.759  4.2205 5.745888       4.858246  
1 1 1 14  14 2  o 60.412  1.7165 36.661  1.4642  37.929  2.8762  35.347  2.9824  61.485  2.3390 59.340  2.5130 2.144901       3.433067  
1 1 1 14  14 3  o 28.116  1.2834 7.8912  0.5086  7.1992  0.9565  8.6768  1.0860  26.806  1.7842 29.426  1.8453 -2.620558      2.566766  
1 1 1 14  14 4  o 58.608  1.6522 34.225  1.3604  39.045  2.9850  30.188  2.4995  62.367  2.3931 54.849  2.2786 7.517925       3.304383  
1 1 1 14  14 5  o 43.941  1.2734 19.388  0.7882  21.760  1.6017  17.090  1.5518  46.597  1.7187 41.286  1.8793 5.310558       2.546751  
1 1 1 14  14 6  o 74.192  1.8484 55.778  1.8490  57.887  3.1828  52.855  4.4123  75.950  2.0954 72.433  3.0457 3.516777       3.696897  
1 1 1 14  14 7  o 74.928  1.5924 56.397  1.6858  57.709  3.3212  55.044  3.4237  75.821  2.1901 74.034  2.3123 1.787445       3.184867  
1 1 1 14  14 8  o 78.837  2.1201 62.661  2.3595  66.496  4.9469  59.164  4.5112  81.126  3.0489 76.549  2.9466 4.576851       4.240127  
1 1 1 14  14 9  o 32.591  1.4315 10.681  0.6597  10.482  1.3036  10.884  1.3357  32.286  2.0188 32.897  2.0300 -0.6115837     2.862988  
1 1 1 14  14 10 o 47.024  1.4008 22.280  0.9310  21.904  1.8861  22.647  1.8385  46.625  2.0227 47.423  1.9385 -0.7980843     2.801587  
1 1 1 14  14 11 o 12.453  1.1297 1.5590  0.1981  1.5733  0.4201  1.5463  0.3748  12.503  1.6799 12.403  1.5108 0.9993744E-01  2.259396  
1 1 1 14  14 12 o 51.285  3.0572 27.694  2.1937  25.635  3.9728  30.233  4.8988  49.365  4.0239 53.206  4.6037 -3.840710      6.114359  
1 1 1 14  14 13 o 12.710  1.4406 1.5039  0.2324  0.8675  0.3539  2.7207  0.6767  9.0663  2.0052 16.354  2.0688 -7.287648      2.881107  
1 1 1 14  14 14 o 6.6030  1.6058 0.4050  0.1751  0.3785  0.4489  0.4219  0.2872  6.7645  2.5036 6.4414  2.0116 0.3231039      3.211620  
1 1 1 14  14 15 o 27.365  1.5608 7.8238  0.5611  7.3806  1.4027  8.1193  0.9352  26.512  2.6454 28.219  1.6570 -1.706812      3.121518  
1 1 1 14  14 16 o 21.415  1.3735 4.7603  0.4085  4.7219  0.9125  4.7914  0.7395  21.251  2.1469 21.579  1.7135 -0.3272686     2.746900  
1 1 1 14  14 17 o 24.445  1.5936 6.4662  0.5261  6.0457  1.2318  6.7796  0.9183  23.445  2.6271 25.445  1.8045 -2.000141      3.187106  
1 1 1 14  14 18 o 15.951  1.8700 2.9527  0.4072  2.9161  0.8794  2.9843  0.7582  15.551  2.9349 16.352  2.3184 -0.8010159     3.740082  
1 1 1 14  14 19 o 9.7453  2.9485 1.2704  0.6236  1.2704  0.6236  ?       ?       9.7453  2.9485 ?       ?      ?              ?         
1 1 1 14  15 0  o 90.534  2.7224 83.494  3.3735  88.587  6.0179  76.995  7.6774  93.830  3.2068 87.239  4.4002 6.591293       5.444766  
1 1 1 14  15 1  o 108.491 2.4937 118.669 3.7276  117.895 8.5604  119.266 6.6026  108.073 3.9605 108.910 3.0312 -0.8368835     4.987358  
1 1 1 14  15 2  o 24.349  1.3101 5.9369  0.4489  5.8696  0.8457  6.0130  0.9566  24.205  1.7470 24.493  1.9529 -0.2880917     2.620214  
1 1 1 14  15 3  o 50.628  1.2948 25.553  0.9202  27.673  2.0211  23.781  1.6894  52.539  1.9234 48.716  1.7339 3.823090       2.589615  
1 1 1 14  15 4  o 43.322  1.0543 18.615  0.6388  21.076  1.4394  16.652  1.1487  45.867  1.5691 40.777  1.4085 5.089458       2.108513  
1 1 1 14  15 5  o 31.929  1.3194 10.222  0.5954  10.188  1.1656  10.257  1.2170  31.876  1.8283 31.981  1.9027 -0.1053066     2.638718  
1 1 1 14  15 6  o 51.814  1.3542 27.058  0.9559  27.801  1.6677  26.061  2.2394  52.675  1.5831 50.954  2.1975 1.720615       2.708332  
1 1 1 14  15 7  o 59.324  1.5786 35.358  1.3240  36.671  2.6810  34.077  2.6158  60.413  2.2188 58.235  2.2459 2.178940       3.157138  
1 1 1 14  15 8  o 25.925  1.3331 6.7447  0.4839  6.6666  0.8915  6.8374  1.0582  25.770  1.7298 26.080  2.0288 -0.3095016     2.666118  
1 1 1 14  15 9  o 27.669  1.3142 7.6844  0.5109  7.5382  0.9535  7.8531  1.1008  27.395  1.7403 27.944  1.9696 -0.5489254     2.628338  
1 1 1 14  15 10 o 46.585  1.4280 21.941  0.9370  23.352  1.8317  20.463  1.9183  48.144  1.9023 45.026  2.1302 3.118282       2.855994  
1 1 1 14  15 11 o 26.586  1.3166 6.9858  0.4701  6.3702  0.7741  7.9377  1.1973  25.163  1.5383 28.010  2.1373 -2.846910      2.633274  
1 1 1 14  15 12 f 15.871  1.2936 2.5507  0.2897  2.4591  0.5939  2.6379  0.5656  15.585  1.9052 16.157  1.7503 -0.5721579     2.587144  
1 1 1 14  15 13 o 22.835  1.3615 5.2391  0.4278  4.8252  0.7380  5.8103  1.0181  21.820  1.6910 23.850  2.1343 -2.030075      2.723055  
1 1 1 14  15 14 o 40.690  2.0738 17.443  1.1890  17.506  2.4997  17.386  2.2678  40.658  3.0741 40.723  2.7844 -0.6523514E-01 4.147639  
1 1 1 14  15 15 o 11.439  1.3782 1.3552  0.2111  1.4670  0.5014  1.2738  0.3645  11.710  2.2213 11.168  1.6319 0.5417509      2.756368  
1 1 1 14  15 16 o 15.469  1.6827 2.6070  0.3481  2.2303  0.7532  2.9306  0.6471  14.160  2.7581 16.778  1.9284 -2.618768      3.365421  
1 1 1 14  15 17 o 14.927  1.3609 2.3265  0.2782  2.5911  0.6699  2.1386  0.4758  15.538  2.1555 14.316  1.6618 1.222438       2.721710  
1 1 1 14  15 18 o 8.2437  1.5209 0.7693  0.1765  0.6495  0.3114  0.9259  0.4072  7.5627  2.0199 8.9246  2.2743 -1.361957      3.041811  
1 1 1 14  15 19 o 9.3083  3.1303 1.2194  0.6894  1.2194  0.6894  ?       ?       9.3083  3.1303 ?       ?      ?              ?         
1 1 1 14  16 0  o 32.143  1.5097 10.361  0.6862  10.108  1.3610  10.618  1.3839  31.747  2.1436 32.539  2.1265 -0.7919178     3.019451  
1 1 1 14  16 1  o 9.7454  1.5435 0.9663  0.2248  0.3935  0.4260  1.6062  0.4760  6.8316  2.4486 12.659  1.8800 -5.827481      3.087066  
1 1 1 14  16 2  o 26.789  1.3656 7.1984  0.5160  7.2685  0.9945  7.1227  1.0726  26.928  1.8466 26.651  2.0123 0.2773266      2.731204  
1 1 1 14  16 3  o 82.893  2.4785 69.459  2.8907  71.647  5.5291  67.061  6.0578  84.310  3.2790 81.476  3.7175 2.834396       4.957027  
1 1 1 14  16 4  o 99.278  2.1640 99.236  3.0366  104.261 6.2118  94.431  5.9406  101.737 3.0529 96.819  3.0679 4.918610       4.328059  
1 1 1 14  16 5  o 23.985  1.3970 5.7716  0.4735  5.8175  0.9284  5.7237  0.9663  24.084  1.9273 23.886  2.0229 0.1984844      2.794014  
1 1 1 14  16 6  o 55.018  1.3949 30.550  1.0518  31.658  1.8621  29.111  2.4168  56.199  1.6567 53.838  2.2446 2.361237       2.789773  
1 1 1 14  16 7  o 45.297  1.4907 20.649  0.9527  21.346  1.8575  19.915  1.9557  46.093  2.0149 44.501  2.1974 1.592312       2.981360  
1 1 1 14  16 8  o 64.602  1.9776 42.213  1.8049  43.591  3.5686  40.803  3.6520  65.689  2.7163 63.515  2.8749 2.174328       3.955165  
1 1 1 14  16 9  o 31.989  1.3482 10.244  0.5811  9.9860  0.9783  10.621  1.4312  31.532  1.5514 32.447  2.2055 -0.9151402     2.696456  
1 1 1 14  16 10 o 13.552  1.1600 1.8499  0.2212  1.8907  0.4212  1.8047  0.4657  13.715  1.5355 13.390  1.7391 0.3251610      2.320005  
1 1 1 14  16 11 o 7.6821  1.3985 0.6218  0.1572  0.8111  0.3033  0.4181  0.3265  8.8085  1.7841 6.5557  2.1541 2.252815       2.796992  
1 1 1 14  16 12 o 19.411  1.3605 3.6236  0.3486  2.9363  0.5490  4.8190  0.9551  17.057  1.6095 21.765  2.1940 -4.708519      2.721022  
1 1 1 14  16 13 f 23.910  1.6502 5.8698  0.5551  6.6792  1.1300  5.0884  1.0910  25.563  2.2103 22.257  2.4509 3.306084       3.300306  
1 1 1 14  16 14 o 17.972  1.4301 3.2637  0.3417  3.5975  0.8799  3.0518  0.5586  18.624  2.3622 17.320  1.6126 1.304058       2.860156  
1 1 1 14  16 15 o 24.780  1.4895 6.3244  0.5175  7.2804  1.1517  5.5443  0.9398  26.432  2.1785 23.127  2.0318 3.305096       2.978928  
1 1 1 14  16 16 o 34.754  2.4266 13.656  1.1546  13.838  2.6823  13.519  2.0272  34.356  3.9036 35.151  2.8835 -0.7953491     4.853113  
1 1 1 14  16 17 o 12.921  2.0401 1.9786  0.3669  2.5717  0.7735  1.4436  0.6978  14.932  2.6881 10.909  3.0695 4.023191       4.080183  
1 1 1 14  16 18 o 14.151  1.8035 2.3589  0.3074  2.3367  0.8558  2.3713  0.4797  13.391  3.2284 14.911  1.6086 -1.520083      3.606993  
1 1 1 14  16 19 o 8.4312  2.8555 0.9908  0.5737  0.9908  0.5737  ?       ?       8.4312  2.8555 ?       ?      ?              ?         
1 1 1 14  17 0  o 151.702 2.1661 230.070 4.3423  224.137 7.1126  239.368 11.149  149.410 2.3802 153.995 3.6198 -4.585159      4.332285  
1 1 1 14  17 1  o 53.192  1.4846 28.421  1.1089  28.934  2.0886  27.841  2.3639  53.716  1.9441 52.668  2.2441 1.047821       2.969112  
1 1 1 14  17 2  o 129.474 2.9016 169.608 5.3084  177.581 10.968  162.130 10.288  132.404 4.1417 126.543 4.0649 5.861168       5.803217  
1 1 1 14  17 3  o 41.432  1.2384 17.369  0.7137  19.089  1.3443  15.423  1.5215  43.650  1.5399 39.213  1.9400 4.437107       2.476864  
1 1 1 14  17 4  o 38.077  1.6183 15.060  0.7273  16.091  1.1096  13.098  2.1106  40.083  1.3841 36.070  2.9257 4.013493       3.236605  
1 1 1 14  17 5  f 44.060  1.1655 19.441  0.7252  21.064  1.4948  17.912  1.4087  45.845  1.6303 42.274  1.6662 3.571827       2.331091  
1 1 1 14  17 6  o 30.338  1.2420 9.2241  0.5321  9.5978  1.1088  8.8793  1.0231  30.926  1.7926 29.750  1.7195 1.175907       2.483923  
1 1 1 14  17 7  o 29.025  1.2540 8.4608  0.5145  8.5161  1.0132  8.4038  1.0453  29.124  1.7396 28.926  1.8068 0.1972446      2.508087  
1 1 1 14  17 8  o 57.906  1.9618 33.650  1.5765  31.539  2.7856  36.403  3.6317  55.895  2.4918 59.917  3.0306 -4.021339      3.923522  
1 1 1 14  17 9  o 43.265  1.5742 18.940  0.9578  18.392  2.0173  19.436  1.8236  42.640  2.3656 43.891  2.0775 -1.250866      3.148314  
1 1 1 14  17 10 o 37.745  1.2710 14.281  0.6713  13.419  1.2183  15.339  1.4953  36.505  1.6686 38.986  1.9177 -2.480862      2.542049  
1 1 1 14  17 11 f 21.951  1.3420 4.8604  0.4109  4.7093  0.7436  5.0470  0.9186  21.594  1.7218 22.307  2.0589 -0.7136917     2.683953  
1 1 1 14  17 12 o 8.2247  1.7932 0.6593  0.2251  0.4222  0.3789  1.0061  0.5545  6.7201  2.3191 9.7293  2.7358 -3.009150      3.586425  
1 1 1 14  17 13 o 14.003  1.5980 2.0086  0.2938  2.2603  0.7377  1.8421  0.4882  14.555  2.6308 13.450  1.8147 1.104527       3.195950  
1 1 1 14  17 14 o 21.544  1.2420 4.7629  0.3734  4.5229  0.8076  4.9694  0.6946  20.991  1.9236 22.098  1.5717 -1.106596      2.484044  
1 1 1 14  17 15 o 22.086  1.4005 5.0662  0.4353  4.3801  0.8468  5.7922  0.8959  20.511  2.0643 23.661  1.8933 -3.150030      2.801069  
1 1 1 14  17 16 o 7.9065  1.6005 0.6879  0.1891  0.6034  0.3950  0.7655  0.3626  7.4789  2.3637 8.3342  2.1587 -0.8552651     3.201057  
1 1 1 14  17 17 o 14.492  1.5821 2.3468  0.3126  2.7645  0.6313  1.9372  0.6193  16.003  1.9724 12.981  2.4743 3.022045       3.164222  
1 1 1 14  17 18 o 7.8319  3.2102 0.6875  0.8031  0.6875  0.8031  ?       ?       7.8319  3.2102 ?       ?      ?              ?         
1 1 1 14  18 0  o 20.714  1.5154 4.3031  0.4434  4.4126  0.9188  4.2009  0.8569  20.967  2.1910 20.462  2.0940 0.5056896      3.030707  
1 1 1 14  18 1  o 11.311  1.3739 1.2939  0.2073  1.2311  0.3563  1.3814  0.4959  11.084  1.6073 11.538  2.2286 -0.4541731     2.747733  
1 1 1 14  18 2  o 41.110  1.1426 16.930  0.6640  17.704  1.3536  16.185  1.3033  42.033  1.6101 40.188  1.6215 1.844463       2.285146  
1 1 1 14  18 3  o 23.647  1.3581 5.6056  0.4538  5.7052  0.9328  5.5112  0.8838  23.850  1.9555 23.443  1.8851 0.4065933      2.716154  
1 1 1 14  18 4  o 47.660  1.5565 22.882  1.0439  24.609  2.0394  21.072  2.1386  49.520  2.0591 45.799  2.3348 3.720570       3.113070  
1 1 1 14  18 5  o 58.054  1.3211 34.152  1.0303  35.670  1.7674  32.031  2.4703  59.655  1.4814 56.452  2.1880 3.202579       2.642287  
1 1 1 14  18 6  o 38.879  1.1671 15.168  0.6415  14.525  1.2679  15.826  1.2983  38.044  1.6664 39.714  1.6346 -1.669666      2.334264  
1 1 1 14  18 7  o 34.051  1.3833 11.690  0.6635  12.675  1.3120  10.683  1.3423  35.516  1.8471 32.586  2.0596 2.929581       2.766531  
1 1 1 14  18 8  f 34.776  1.6087 12.350  0.7623  13.151  1.3502  11.311  1.7505  36.142  1.8679 33.410  2.6197 2.732479       3.217465  
1 1 1 14  18 9  f 53.279  1.7986 28.816  1.3492  29.162  2.5717  28.434  2.8385  53.659  2.3963 52.900  2.6829 0.7591934      3.597235  
1 1 1 14  18 10 o 11.672  1.3411 1.4171  0.2019  1.4885  0.3419  1.3142  0.4932  12.164  1.4052 11.179  2.2847 0.9852219      2.682208  
1 1 1 14  18 11 o 50.824  2.8052 27.354  1.8804  27.774  3.1307  26.723  4.7082  51.877  3.0175 49.772  4.7298 2.105007       5.610326  
1 1 1 14  18 12 o 6.9615  1.6465 0.4648  0.1924  0.3589  0.3775  0.5749  0.3922  6.4155  2.3046 7.5074  2.3520 -1.091897      3.292933  
1 1 1 14  18 13 o 17.884  1.3095 3.2658  0.3308  3.3985  0.6874  3.1428  0.6377  18.227  1.8857 17.542  1.8176 0.6852531      2.619076  
1 1 1 14  18 14 o 21.710  1.1662 4.7919  0.3563  4.2553  0.6624  5.4164  0.7710  20.410  1.6227 23.011  1.6752 -2.600916      2.332310  
1 1 1 14  18 15 o 8.7290  1.5891 0.7878  0.1872  1.1422  0.4984  0.5746  0.2997  10.158  2.4729 7.2998  1.9963 2.858478       3.178122  
1 1 1 14  18 16 o 10.545  1.7006 1.2555  0.2457  1.3080  0.4448  1.1907  0.5487  10.912  2.1137 10.178  2.6646 0.7345877      3.401135  
1 1 1 14  18 17 o 8.2908  1.5757 0.7905  0.1946  1.0488  0.3965  0.5416  0.3820  9.6002  2.1216 6.9814  2.3302 2.618775       3.151367  
1 1 1 14  18 18 o 13.248  4.5182 3.3080  1.4363  3.3080  1.4363  ?       ?       13.248  4.5182 ?       ?      ?              ?         
1 1 1 14  19 0  o 49.672  1.2784 24.819  0.8881  23.731  1.9114  25.763  1.6590  48.640  1.9648 50.704  1.6360 -2.063519      2.556708  
1 1 1 14  19 1  o 80.513  1.9882 65.102  2.2271  64.058  4.0141  66.403  5.0025  79.839  2.5139 81.187  3.0809 -1.348320      3.976318  
1 1 1 14  19 2  o 30.261  1.2010 9.1433  0.5050  8.8660  0.9026  9.4955  1.1462  29.749  1.5171 30.773  1.8623 -1.023907      2.402059  
1 1 1 14  19 3  o 67.644  1.6496 46.267  1.5189  47.864  2.6536  44.128  3.5522  69.071  1.9209 66.217  2.6823 2.853317       3.299146  
1 1 1 14  19 4  o 41.356  1.2392 17.221  0.7120  16.580  1.5765  17.750  1.2983  40.636  1.9398 42.076  1.5428 -1.440647      2.478494  
1 1 1 14  19 5  o 38.007  1.2108 14.634  0.6272  15.417  1.1060  13.609  1.4489  39.215  1.4101 36.800  1.9687 2.415344       2.421589  
1 1 1 14  19 6  o 92.651  2.8273 87.676  3.6989  95.400  7.6475  80.441  7.1637  96.620  3.9575 88.682  4.0390 7.937691       5.654681  
1 1 1 14  19 7  o 85.845  2.2395 75.010  2.7164  75.246  5.3112  74.763  5.5600  86.021  3.0872 85.670  3.2450 0.3512192      4.478938  
1 1 1 14  19 8  o 37.094  1.8726 13.927  0.9672  13.602  1.7447  14.332  2.1706  36.661  2.3795 37.527  2.8921 -0.8654938     3.745145  
1 1 1 14  19 9  o 71.963  3.8105 55.743  3.8759  56.265  7.6404  55.206  7.8665  72.411  5.2757 71.515  5.4998 0.8957214      7.621092  
1 1 1 14  19 10 o 26.188  1.0205 6.9397  0.3650  7.1339  0.6403  6.6823  0.8491  26.645  1.2015 25.732  1.6499 0.9123135      2.041020  
1 1 1 14  19 11 o 16.079  1.1622 2.6153  0.2604  2.6150  0.4745  2.6157  0.5773  16.096  1.4739 16.061  1.7973 0.3446388E-01  2.324364  
1 1 1 14  19 12 o 14.776  1.2969 2.1053  0.2566  1.6042  0.4104  2.9411  0.6846  12.580  1.6311 16.973  2.0168 -4.392752      2.593796  
1 1 1 14  19 13 o 20.163  1.1267 4.1191  0.3176  5.1489  0.6869  3.2332  0.5909  22.512  1.5255 17.814  1.6585 4.698427       2.253414  
1 1 1 14  19 14 o 29.341  1.6075 8.9850  0.6450  9.2161  1.5216  8.8150  1.1196  29.477  2.5811 29.205  1.9168 0.2714233      3.214982  
1 1 1 14  19 15 o 6.6740  1.5430 0.4546  0.1641  0.5031  0.3856  0.4186  0.2857  7.0048  2.3409 6.3431  2.0107 0.6616225      3.085902  
1 1 1 14  19 16 o 17.181  1.6312 3.2409  0.3956  3.0882  0.8001  3.3903  0.7826  16.723  2.3921 17.639  2.2184 -0.9157753     3.262463  
1 1 1 14  19 17 o 7.7692  1.6947 0.7069  0.2047  0.6843  0.4167  0.7286  0.4022  7.6541  2.4286 7.8843  2.3644 -0.2301774     3.389469  
1 1 1 14  19 18 o 5.2374  2.0853 0.2393  0.3272  0.2393  0.3272  ?       ?       5.2374  2.0853 ?       ?      ?              ?         
1 1 1 14  20 0  o 75.670  1.8736 57.858  1.9745  60.389  3.6454  54.867  4.3075  77.531  2.3510 73.809  2.9180 3.721916       3.747241  
1 1 1 14  20 1  f 63.046  1.8770 40.369  1.6187  42.671  2.8783  37.410  3.6988  65.180  2.2079 60.912  3.0361 4.267941       3.754080  
1 1 1 14  20 2  o 28.744  1.2718 8.3202  0.5140  9.3892  1.0308  7.2572  1.0250  30.598  1.6844 26.890  1.9060 3.708120       2.543633  
1 1 1 14  20 3  o 88.647  2.2209 80.227  2.6916  84.950  4.7879  74.162  6.1476  91.810  2.6075 85.484  3.5958 6.326202       4.441704  
1 1 1 14  20 4  o 16.959  1.2782 2.8920  0.3058  3.1636  0.6175  2.6256  0.6058  17.752  1.7393 16.167  1.8735 1.584873       2.556376  
1 1 1 14  20 5  o 62.349  1.7374 39.060  1.5268  42.623  3.2616  35.925  2.8704  65.001  2.5089 59.696  2.4042 5.304512       3.474866  
1 1 1 14  20 6  o 57.317  2.0675 33.354  1.6703  33.966  3.2128  32.692  3.4790  57.906  2.7742 56.729  3.0663 1.177124       4.135007  
1 1 1 14  20 7  o 9.3987  1.2377 0.9077  0.1592  0.9323  0.2949  0.8789  0.3458  9.6322  1.5308 9.1652  1.9455 0.4669752      2.475495  
1 1 1 14  20 8  o 27.041  1.1613 7.3677  0.4383  7.4474  0.8051  7.2725  0.9622  27.219  1.4790 26.864  1.7908 0.3541622      2.322577  
1 1 1 14  20 9  f 13.091  1.0873 1.7252  0.1979  2.2412  0.4266  1.2788  0.3691  14.922  1.4293 11.261  1.6389 3.661772       2.174614  
1 1 1 14  20 10 o 10.917  1.2624 1.2292  0.1883  1.3041  0.3567  1.1454  0.3989  11.370  1.5688 10.463  1.9783 0.9064283      2.524839  
1 1 1 14  20 11 o 30.591  1.3206 9.4784  0.5637  9.2118  1.0216  9.8066  1.2576  30.155  1.6940 31.027  2.0265 -0.8721905     2.641275  
1 1 1 14  20 12 o 20.781  1.3360 4.3911  0.3833  4.2150  0.6729  4.6240  0.8904  20.354  1.6530 21.207  2.0993 -0.8534584     2.672007  
1 1 1 14  20 13 o 12.974  1.3450 1.7294  0.2465  1.7919  0.5105  1.6711  0.4767  13.194  1.9347 12.754  1.8689 0.4403868      2.689945  
1 1 1 14  20 14 o 15.216  1.2780 2.4371  0.2667  1.9970  0.5710  2.8226  0.5002  13.827  2.0649 16.605  1.5063 -2.777943      2.555902  
1 1 1 14  20 15 o 15.511  1.8588 2.6244  0.3934  2.1732  0.6865  3.2301  0.9216  13.928  2.5603 17.094  2.6955 -3.166203      3.717624  
1 1 1 14  20 16 o 9.6361  1.6181 1.0606  0.2162  0.9995  0.4008  1.1321  0.4694  9.3834  2.1762 9.8888  2.3951 -0.5054131     3.236136  
1 1 1 14  20 17 f 7.8095  2.0300 0.6734  0.2381  1.1109  0.8644  0.5071  0.3287  8.9799  3.4368 6.6391  2.1613 2.340789       4.059918  
1 1 1 14  21 0  o 126.323 3.1566 163.156 5.6352  171.438 11.344  154.980 11.198  129.562 4.3778 123.084 4.5489 6.478188       6.313251  
1 1 1 14  21 1  o 27.503  1.3376 7.5990  0.5199  7.7572  1.0262  7.4366  1.0538  27.796  1.8460 27.211  1.9363 0.5858974      2.675257  
1 1 1 14  21 2  f 58.727  1.5663 34.742  1.2533  34.965  2.1719  34.438  2.9633  59.005  1.8404 58.448  2.5350 0.5577316      3.132620  
1 1 1 14  21 3  o 20.552  1.2420 4.2458  0.3602  3.8850  0.7139  4.6134  0.7271  19.667  1.8150 21.437  1.6959 -1.770523      2.484001  
1 1 1 14  21 4  o 68.553  2.4296 47.661  2.2687  47.012  3.9071  48.558  5.4104  68.170  2.8657 68.936  3.9242 -0.7658234     4.859177  
1 1 1 14  21 5  o 81.930  2.1915 68.228  2.5385  67.947  5.1379  68.502  5.0175  81.745  3.1427 82.115  3.0551 -0.3703918     4.382938  
1 1 1 14  21 6  o 20.398  1.2690 4.1594  0.3628  3.8196  0.6599  4.5742  0.8058  19.487  1.6931 21.309  1.8906 -1.822710      2.537932  
1 1 1 14  21 7  o 47.307  1.6775 22.767  1.0774  23.291  1.8672  22.052  2.5470  48.053  1.9429 46.561  2.7351 1.492096       3.354960  
1 1 1 14  21 8  o 29.060  1.2909 8.4668  0.5054  8.1908  0.8489  8.8728  1.2488  28.527  1.4878 29.594  2.1099 -1.067043      2.581762  
1 1 1 14  21 9  o 24.166  1.3414 6.1881  0.4141  7.1713  0.7009  4.7679  1.0123  26.700  1.3124 21.632  2.3398 5.067869       2.682753  
1 1 1 14  21 10 o 22.836  1.0850 5.1962  0.3374  4.8082  0.5705  5.7579  0.8260  21.842  1.3060 23.831  1.7330 -1.989141      2.170038  
1 1 1 14  21 11 o 19.582  1.1284 3.8296  0.3027  3.5051  0.5164  4.2893  0.7315  18.626  1.3863 20.537  1.7809 -1.910524      2.256875  
1 1 1 14  21 12 o 22.614  1.4496 5.2635  0.4632  5.1424  0.9403  5.3811  0.9128  22.341  2.1043 22.888  1.9941 -0.5470715     2.899120  
1 1 1 14  21 13 o 23.933  1.6137 5.9285  0.5125  6.3388  1.3092  5.6645  0.8421  24.402  2.6826 23.464  1.7945 0.9379845      3.227489  
1 1 1 14  21 14 o 7.2917  1.5387 0.5623  0.1765  0.3775  0.3565  0.7435  0.3494  6.3206  2.2427 8.2629  2.1074 -1.942291      3.077469  
1 1 1 14  21 15 o 13.931  1.5541 2.0985  0.2964  2.6088  0.6549  1.6765  0.5415  15.592  2.1000 12.270  2.2915 3.321404       3.108247  
1 1 1 14  21 16 o 8.5622  1.7484 0.8599  0.2217  0.7513  0.4052  0.9911  0.4897  8.0283  2.3654 9.0960  2.5752 -1.067700      3.496715  
1 1 1 14  21 17 o 9.2745  3.2452 1.2201  0.7442  1.2201  0.7442  ?       ?       9.2745  3.2452 ?       ?      ?              ?         
1 1 1 14  22 0  o 28.293  1.4442 8.0563  0.5769  8.2959  1.1304  7.8066  1.1782  28.728  1.9675 27.857  2.1147 0.8710575      2.888392  
1 1 1 14  22 1  o 49.741  1.4155 24.953  0.9871  25.973  1.8628  23.805  2.0996  50.847  1.8317 48.635  2.1585 2.211723       2.830985  
1 1 1 14  22 2  o 57.380  1.8215 33.101  1.4061  33.951  3.4618  32.519  2.3678  57.906  2.9892 56.853  2.0824 1.052647       3.642987  
1 1 1 14  22 3  o 16.856  1.2959 2.8239  0.3043  3.6536  0.6820  2.1555  0.5494  19.069  1.7883 14.643  1.8761 4.425632       2.591885  
1 1 1 14  22 4  o 56.955  2.1019 33.199  1.6583  35.232  3.0406  30.759  3.6475  59.000  2.5768 54.910  3.3214 4.089439       4.203743  
1 1 1 14  22 5  o 41.357  1.5757 17.435  0.8505  17.982  1.3992  16.587  2.1687  42.286  1.6545 40.427  2.6822 1.858498       3.151403  
1 1 1 14  22 6  o 19.887  1.1655 3.9861  0.3267  4.4043  0.6600  3.5760  0.6471  20.927  1.5769 18.847  1.7167 2.080042       2.331032  
1 1 1 14  22 7  o 23.634  1.1457 5.5741  0.3741  5.2156  0.6533  6.0546  0.8755  22.771  1.4344 24.496  1.7870 -1.724216      2.291492  
1 1 1 14  22 8  o 36.304  1.4735 13.427  0.7262  13.712  1.2577  13.037  1.7182  36.849  1.7066 35.759  2.4025 1.089397       2.946923  
1 1 1 14  22 9  o 12.902  1.0392 1.6632  0.1878  1.9023  0.4200  1.4698  0.3398  13.728  1.5297 12.076  1.4071 1.652545       2.078448  
1 1 1 14  22 10 o 29.424  1.4132 8.7982  0.5806  8.6311  1.0578  9.0016  1.2871  29.161  1.8138 29.687  2.1678 -0.5258026     2.826486  
1 1 1 14  22 11 f 5.3267  1.2645 0.2536  0.1187  0.1041  0.2377  0.4026  0.2369  4.4405  1.7745 6.2130  1.8020 -1.772465      2.529022  
1 1 1 14  22 12 o 13.482  1.2861 2.0156  0.2011  2.3457  0.3244  1.4769  0.5293  15.247  1.0638 11.716  2.3419 3.531862       2.572170  
1 1 1 14  22 13 f 17.017  1.5804 3.0086  0.3757  3.7602  0.8430  2.4044  0.6778  18.914  2.2286 15.120  2.2414 3.793653       3.160781  
1 1 1 14  22 14 o 8.5918  1.5802 0.8001  0.1898  0.9998  0.4508  0.6549  0.3277  9.4558  2.3829 7.7278  2.0759 1.727958       3.160326  
1 1 1 14  22 15 o 9.0408  1.7426 0.9488  0.2293  1.0053  0.4489  0.8898  0.4687  9.3342  2.3935 8.7474  2.5334 0.5868492      3.485227  
1 1 1 14  22 16 o 14.099  2.1536 2.5389  0.4172  2.8481  0.8642  2.2503  0.8067  15.027  2.9815 13.171  3.1085 1.855211       4.307236  
1 1 1 14  22 17 o 4.8373  2.2049 -0.0921 0.4745  -0.0921 0.4745  ?       ?       4.8373  2.2049 ?       ?      ?              ?         
1 1 1 14  23 0  o 71.386  2.1638 51.485  2.0245  50.863  3.2997  52.473  5.2389  71.036  2.3226 71.735  3.6515 -0.6996002     4.327583  
1 1 1 14  23 1  o 52.039  2.0713 27.395  1.5216  25.942  2.9068  28.992  3.1929  50.607  2.8719 53.471  2.9856 -2.863995      4.142692  
1 1 1 14  23 2  o 21.446  1.5399 4.6267  0.4644  4.4615  0.8655  4.8179  1.0018  21.044  2.0566 21.848  2.2927 -0.8047714     3.079893  
1 1 1 14  23 3  o 22.599  1.4107 5.1818  0.4461  5.6880  0.8580  4.6336  0.9293  23.772  1.8046 21.425  2.1688 2.347023       2.821373  
1 1 1 14  23 4  o 30.432  1.3949 9.3879  0.5941  10.072  1.1296  8.6285  1.2533  31.631  1.7855 29.233  2.1437 2.397827       2.789885  
1 1 1 14  23 5  o 37.026  1.3364 13.908  0.6888  14.766  1.2801  12.909  1.4914  38.303  1.6710 35.749  2.0860 2.554546       2.672712  
1 1 1 14  23 6  o 28.125  1.2820 7.9882  0.5043  8.0390  0.9311  7.9280  1.1001  28.245  1.6482 28.005  1.9641 0.2403584      2.564034  
1 1 1 14  23 7  o 17.835  1.0798 3.2140  0.2669  3.2792  0.4821  3.1331  0.5981  18.055  1.3350 17.616  1.6976 0.4391708      2.159613  
1 1 1 14  23 8  o 51.267  2.4820 27.502  1.7960  28.125  3.5018  26.845  3.6869  51.951  3.3703 50.583  3.6444 1.368206       4.963959  
1 1 1 14  23 9  o 11.571  1.1716 1.3847  0.1837  1.7209  0.3767  1.0647  0.3586  13.056  1.4426 10.087  1.8465 2.969448       2.343201  
1 1 1 14  23 10 o 39.879  2.3120 16.983  1.2668  17.401  2.2568  16.448  2.8879  40.784  2.7668 38.974  3.7049 1.809879       4.624027  
1 1 1 14  23 11 o 11.495  1.1424 1.3862  0.1696  1.4876  0.2906  1.2441  0.4072  12.135  1.1971 10.854  1.9462 1.281404       2.284881  
1 1 1 14  23 12 o 9.0433  1.6295 0.8921  0.2126  1.0892  0.3437  0.5723  0.5576  10.307  1.6673 7.7797  2.8002 2.527169       3.258976  
1 1 1 14  23 13 o 22.793  1.5507 5.5825  0.4751  6.2206  0.8445  4.7617  1.0862  24.537  1.7209 21.050  2.5800 3.487125       3.101307  
1 1 1 14  23 14 o 20.804  2.0951 4.7683  0.5915  6.2792  1.5078  3.7929  0.9734  23.146  3.2571 18.463  2.6362 4.683439       4.190222  
1 1 1 14  23 15 o 13.145  1.9248 2.0550  0.3426  2.2669  0.7641  1.8827  0.6210  13.630  2.8908 12.660  2.5423 0.9706450      3.849687  
1 1 1 14  23 16 o 5.3485  1.3909 0.2835  0.1388  0.2331  0.3075  0.3251  0.2531  5.1957  2.0361 5.5014  1.8956 -0.3057284     2.781885  
1 1 1 14  24 0  o 7.8969  1.4368 0.6531  0.1621  0.5759  0.3291  0.7280  0.3196  7.4582  2.1110 8.3356  1.9497 -0.8773503     2.873604  
1 1 1 14  24 1  o 7.7248  1.1681 0.6141  0.1206  0.5625  0.2078  0.6856  0.2875  7.3563  1.4647 8.0933  1.8202 -0.7370358     2.336299  
1 1 1 14  24 2  o 82.855  3.2213 71.680  3.7651  64.717  7.3935  78.904  7.6722  78.641  4.7008 87.069  4.4058 -8.428345      6.442699  
1 1 1 14  24 3  o 29.040  1.4174 8.4871  0.5770  8.2341  1.0629  8.7876  1.2624  28.586  1.8591 29.495  2.1400 -0.9088688     2.834719  
1 1 1 14  24 4  o 33.864  1.4877 11.630  0.6749  11.794  1.1414  11.393  1.6513  34.225  1.6674 33.503  2.4644 0.7219009      2.975491  
1 1 1 14  24 5  o 40.560  1.3255 16.622  0.7602  16.383  1.5261  16.859  1.5146  40.265  1.8951 40.854  1.8537 -0.5892639     2.650930  
1 1 1 14  24 6  o 21.428  1.2428 4.7302  0.3634  5.3742  0.6656  3.9559  0.8003  23.102  1.4406 19.754  2.0256 3.347971       2.485610  
1 1 1 14  24 7  o 35.261  1.6591 12.744  0.8211  13.963  1.5997  11.459  1.6869  37.055  2.1586 33.467  2.5202 3.588089       3.318273  
1 1 1 14  24 8  o 10.307  1.1477 1.1137  0.1539  1.2172  0.2681  0.9742  0.3611  10.995  1.2191 9.6191  1.9450 1.375406       2.295492  
1 1 1 14  24 9  o 21.693  1.2365 4.7862  0.3744  4.8062  0.6864  4.7621  0.8235  21.776  1.5761 21.609  1.9055 0.1668091      2.472916  
1 1 1 14  24 10 o 4.8696  1.2279 0.1484  0.0966  0.0087  0.1416  0.4486  0.3043  3.1230  1.3190 6.6162  2.0716 -3.493225      2.455867  
1 1 1 14  24 11 o 17.313  1.5438 2.8381  0.3238  2.2611  0.4683  4.1307  1.0490  14.882  1.5734 19.744  2.6565 -4.862307      3.087509  
1 1 1 14  24 12 o 10.225  1.4382 1.1413  0.1978  1.3295  0.3552  0.9048  0.4463  11.382  1.5603 9.0679  2.4165 2.314207       2.876399  
1 1 1 14  24 13 o 14.490  1.4505 2.3084  0.2741  3.1836  0.5588  1.4656  0.5381  17.528  1.5941 11.452  2.4239 6.075810       2.901082  
1 1 1 14  24 14 o 8.3839  1.6872 0.7941  0.2054  0.6768  0.3579  0.9521  0.4819  7.7370  2.2051 9.0307  2.5542 -1.293694      3.374393  
1 1 1 14  24 15 o 9.1184  1.5734 0.9757  0.2025  0.8271  0.4109  1.1202  0.3993  8.3512  2.3574 9.8857  2.0844 -1.534590      3.146805  
1 1 1 14  24 16 o 7.2114  2.6747 0.6472  0.5129  0.6472  0.5129  ?       ?       7.2114  2.6747 ?       ?      ?              ?         
1 1 1 14  25 0  o 24.895  1.3763 6.2470  0.4842  6.6457  0.9911  5.8662  0.9467  25.673  1.9301 24.117  1.9626 1.556028       2.752697  
1 1 1 14  25 1  o 9.1974  1.1259 0.8575  0.1405  0.9339  0.3223  0.7984  0.2492  9.4795  1.7656 8.9152  1.3974 0.5643682      2.251722  
1 1 1 14  25 2  o 17.562  1.3836 3.1149  0.3427  3.1546  0.6610  3.0723  0.7118  17.685  1.8689 17.439  2.0408 0.2465534      2.767232  
1 1 1 14  25 3  o 22.129  1.1894 4.8973  0.3677  4.5266  0.6615  5.3613  0.8280  21.205  1.5598 23.053  1.7959 -1.847662      2.378723  
1 1 1 14  25 4  o 29.008  1.5274 8.6107  0.6095  9.1349  1.0993  7.9583  1.3681  30.067  1.8280 27.949  2.4475 2.117718       3.054852  
1 1 1 14  25 5  o 8.6138  1.0579 0.7619  0.1242  0.9907  0.2649  0.5597  0.2340  9.9233  1.3345 7.3042  1.6420 2.619129       2.115874  
1 1 1 14  25 6  o 19.769  1.3024 3.9403  0.3524  3.8431  0.6102  4.0732  0.8343  19.516  1.5635 20.022  2.0834 -0.5064621     2.604770  
1 1 1 14  25 7  o 29.681  1.7117 9.2787  0.6205  9.8433  0.9715  8.2805  1.7174  31.197  1.5571 28.166  3.0487 3.030376       3.423351  
1 1 1 14  25 8  o 24.271  1.5217 6.1755  0.4689  6.6268  0.7625  5.4545  1.2179  25.598  1.4894 22.945  2.6540 2.652905       3.043338  
1 1 1 14  25 9  o 12.253  1.1550 1.5067  0.1965  1.3402  0.3442  1.7281  0.4578  11.492  1.4976 13.014  1.7588 -1.521867      2.310044  
1 1 1 14  25 10 o 14.206  1.5482 1.9502  0.2814  1.5470  0.4266  2.7317  0.8268  12.294  1.7350 16.118  2.5648 -3.824321      3.096493  
1 1 1 14  25 11 o 7.7899  1.4912 0.5278  0.1512  0.2223  0.2163  1.2376  0.5025  4.9444  1.7476 10.635  2.4166 -5.690992      2.982331  
1 1 1 14  25 12 o 7.5281  1.2639 0.6232  0.1413  0.8719  0.2488  0.2965  0.3270  9.2400  1.3465 5.8162  2.1393 3.423758       2.527768  
1 1 1 14  25 13 o 8.0083  1.3456 0.6897  0.1383  0.6600  0.2147  0.7433  0.3884  7.8816  1.4130 8.1351  2.2904 -0.2535005     2.691211  
1 1 1 14  25 14 o 12.360  1.5689 1.7438  0.2611  1.9416  0.4835  1.5118  0.5674  13.436  1.7994 11.283  2.5707 2.153493       3.137865  
1 1 1 14  25 15 o 4.8210  1.3569 0.1513  0.1438  0.3076  0.2933  0.0010  0.2820  5.5079  2.0260 4.1340  1.8055 1.373939       2.713753  
1 1 1 14  26 0  o 9.3415  1.0275 0.8763  0.1355  0.9391  0.2830  0.8186  0.2601  9.6618  1.4646 9.0213  1.4415 0.6405602      2.054975  
1 1 1 14  26 1  o 5.8618  1.2942 0.2999  0.1057  0.5620  0.3286  0.1754  0.1559  7.3637  2.1175 4.3598  1.4886 3.003900       2.588384  
1 1 1 14  26 2  o 24.939  1.6175 6.3183  0.5677  6.2559  1.0715  6.3886  1.2074  24.830  2.1577 25.047  2.4103 -0.2172222     3.235004  
1 1 1 14  26 3  o 14.665  1.3043 2.1801  0.2688  2.2628  0.5125  2.0888  0.5653  14.969  1.7118 14.360  1.9683 0.6096430      2.608510  
1 1 1 14  26 4  o 19.132  1.3374 3.5065  0.3116  3.0903  0.4598  4.3814  0.9668  17.527  1.3117 20.737  2.3310 -3.209949      2.674703  
1 1 1 14  26 5  o 28.754  1.4303 8.4386  0.5670  8.7017  1.0160  8.1063  1.2832  29.325  1.7324 28.184  2.2765 1.140968       2.860675  
1 1 1 14  26 6  o 13.086  1.0420 1.7279  0.1926  1.6280  0.3729  1.8346  0.3985  12.695  1.4687 13.476  1.4786 -0.7806969     2.084059  
1 1 1 14  26 7  o 9.6461  1.0590 0.9597  0.1398  1.0951  0.2784  0.8233  0.2807  10.417  1.3361 8.8750  1.6434 1.542147       2.118050  
1 1 1 14  26 8  o 12.937  1.1690 1.6604  0.2090  1.3062  0.3588  2.1544  0.5004  11.336  1.5825 14.538  1.7212 -3.201568      2.338073  
1 1 1 14  26 9  f 20.572  2.3871 4.6296  0.4877  4.6113  0.6765  4.6768  1.7478  21.274  1.5900 19.870  4.5017 1.404303       4.774223  
1 1 1 14  26 10 o 10.593  1.2405 1.0066  0.1575  0.7183  0.2232  1.6983  0.5356  8.4079  1.3273 12.777  2.0960 -4.369420      2.480904  
1 1 1 14  26 11 o 8.0135  1.3434 0.6961  0.1500  0.7630  0.2859  0.6222  0.3156  8.4456  1.7515 7.5814  2.0375 0.8642573      2.686830  
1 1 1 14  26 12 o 6.9656  1.5317 0.5146  0.1695  0.6204  0.2789  0.3509  0.4319  7.5365  1.8595 6.3947  2.4346 1.141757       3.063453  
1 1 1 14  26 13 o 10.515  1.4500 1.2842  0.2013  1.6173  0.3578  0.8557  0.4602  12.455  1.4365 8.5746  2.5193 3.880300       2.900020  
1 1 1 14  26 14 o 16.726  1.6404 3.1329  0.3686  2.7645  0.6075  3.7014  0.9376  15.848  1.9166 17.604  2.6628 -1.756393      3.280855  
1 1 1 14  26 15 o 12.658  1.9031 2.0385  0.3081  1.9346  0.4895  2.2149  0.8314  13.058  1.8745 12.258  3.3126 0.7999706      3.806188  
1 1 1 14  27 0  o 6.5232  1.2204 0.4446  0.1142  0.4156  0.2212  0.4756  0.2363  6.3107  1.7100 6.7357  1.7417 -0.4249296     2.440827  
1 1 1 14  27 1  o 5.8781  1.1660 0.3528  0.1087  0.1405  0.2595  0.5059  0.1870  4.7872  1.8715 6.9691  1.3912 -2.181881      2.331950  
1 1 1 14  27 2  o 7.7615  1.0613 0.6178  0.1092  0.6123  0.1857  0.6257  0.2653  7.8060  1.1895 7.7171  1.7579 0.8885145E-01  2.122561  
1 1 1 14  27 3  o 13.174  1.2064 1.7302  0.2120  1.6337  0.3485  1.8800  0.5410  12.737  1.3681 13.611  1.9875 -0.8741970     2.412800  
1 1 1 14  27 4  o 22.758  1.3789 5.2471  0.4294  5.1200  0.7432  5.4211  1.0170  22.488  1.6524 23.029  2.2080 -0.5409603     2.757830  
1 1 1 14  27 5  o 9.8431  1.1245 0.9840  0.1507  0.7390  0.2726  1.2869  0.3370  8.3989  1.6820 11.287  1.4929 -2.888420      2.248970  
1 1 1 14  27 6  o 28.527  1.4358 8.3270  0.5779  9.1143  1.1704  7.5592  1.1414  29.882  1.9583 27.172  2.1003 2.709929       2.871669  
1 1 1 14  27 7  o 19.053  1.6836 3.7981  0.4094  3.9043  0.6592  3.6241  1.0806  19.578  1.6835 18.528  2.9162 1.050564       3.367231  
1 1 1 14  27 8  o 31.466  2.2506 10.715  0.8759  10.962  1.3749  10.281  2.4135  32.581  2.1100 30.352  3.9759 2.228502       4.501117  
1 1 1 14  27 9  f 7.8142  1.6417 0.6312  0.1828  0.7346  0.2627  0.3947  0.6009  8.3375  1.6336 7.2909  2.8483 1.046640       3.283454  
1 1 1 14  27 10 o 11.616  1.7072 1.4971  0.2345  1.5807  0.3506  1.3284  0.7080  12.437  1.4096 10.795  3.1098 1.642237       3.414320  
1 1 1 14  27 11 o 7.5366  1.4968 0.5928  0.1944  0.9713  0.3338  0.0644  0.4659  9.4971  1.8222 5.5761  2.3752 3.921053       2.993627  
1 1 1 14  27 12 o 6.4081  1.3064 0.4473  0.1239  0.4761  0.2143  0.4079  0.2935  6.6090  1.6296 6.2072  2.0424 0.4017205      2.612831  
1 1 1 14  27 13 o 8.0054  1.1396 0.6992  0.1275  1.0555  0.2743  0.3899  0.2381  10.049  1.3648 5.9618  1.8255 4.087281       2.279285  
1 1 1 14  27 14 f 4.6232  1.2063 0.2005  0.1036  0.2083  0.1860  0.1906  0.2338  4.5748  1.6203 4.6717  1.7874 -0.9691858E-01 2.412516  
1 1 1 14  28 0  o 13.907  1.1312 1.9737  0.2192  2.2924  0.4292  1.6412  0.4479  15.081  1.4232 12.734  1.7587 2.347079       2.262404  
1 1 1 14  28 1  o 16.123  1.2925 2.5746  0.2689  2.3906  0.4232  2.8953  0.7377  15.400  1.3741 16.845  2.1896 -1.445163      2.585065  
1 1 1 14  28 2  o 10.834  0.9586 1.1972  0.1444  1.3657  0.2777  1.0145  0.3009  11.648  1.1919 10.020  1.5016 1.628199       1.917110  
1 1 1 14  28 3  o 15.091  1.0069 2.2947  0.2124  2.8593  0.4542  1.7986  0.3991  16.839  1.3487 13.343  1.4955 3.496312       2.013831  
1 1 1 14  28 4  o 8.7620  1.5532 0.7114  0.1490  0.6093  0.2002  1.0090  0.5833  7.7753  1.2872 9.7488  2.8272 -1.973513      3.106443  
1 1 1 14  28 5  o 11.446  1.6349 1.3548  0.2026  1.3251  0.2848  1.4278  0.7024  11.459  1.2428 11.434  3.0245 0.2507114E-01  3.269882  
1 1 1 14  28 6  o 8.0973  1.4294 0.7056  0.1666  0.8838  0.2718  0.4238  0.4302  9.3354  1.4558 6.8592  2.4604 2.476191       2.858781  
1 1 1 14  28 7  o 7.9442  1.4403 0.6599  0.1468  0.6605  0.2200  0.6586  0.4414  7.9477  1.4369 7.9407  2.4966 0.6983757E-02  2.880551  
1 1 1 14  28 8  o 10.497  1.5457 1.1343  0.2104  0.9029  0.3390  1.5129  0.5546  9.1945  1.9072 11.799  2.4331 -2.604894      3.091493  
1 1 1 14  28 9  o 12.458  2.0396 1.6806  0.2777  1.6470  0.3811  1.7709  1.0232  12.680  1.5029 12.235  3.7922 0.4450674      4.079170  
1 1 1 14  28 10 o 18.926  2.8143 4.4354  0.5729  4.5626  0.8051  4.1213  1.9862  20.870  1.9289 16.982  5.2877 3.888302       5.628564  
1 1 1 14  28 11 o 5.8966  1.2611 0.3015  0.0990  0.1402  0.1406  0.6854  0.3346  3.9460  1.4075 7.8473  2.0930 -3.901223      2.522253  
1 1 1 14  28 12 o 4.3900  1.1118 0.1761  0.0832  0.1651  0.1347  0.1939  0.2173  4.0919  1.3836 4.6881  1.7406 -0.5962024     2.223536  
1 1 1 14  28 13 o 7.7764  1.3314 0.6589  0.1333  0.5466  0.2068  0.8628  0.3754  7.0297  1.5139 8.5230  2.1906 -1.493291      2.662884  
1 1 1 14  28 14 o 8.1991  1.0316 0.7739  0.1101  0.9644  0.2002  0.5408  0.2449  9.6057  1.0420 6.7924  1.7807 2.813306       2.063148  
1 1 1 14  29 0  o 10.777  1.9441 1.1320  0.2551  0.9070  0.3679  1.6405  0.8316  9.2599  2.0416 12.293  3.3090 -3.033396      3.888122  
1 1 1 14  29 1  o 37.361  3.3877 15.484  1.7521  14.646  3.8589  16.180  3.2093  35.985  5.3618 38.738  4.1423 -2.753101      6.775477  
1 1 1 14  29 2  o 15.544  1.5363 1.5871  0.2179  0.7357  0.2675  5.3284  1.1756  8.3800  1.6552 22.708  2.5887 -14.32767      3.072562  
1 1 1 14  29 3  o 16.109  1.9214 1.9993  0.2190  1.5743  0.2595  4.3005  1.4049  12.508  1.0374 19.710  3.7001 -7.202655      3.842783  
1 1 1 14  29 4  o 19.591  1.4920 3.6237  0.3577  2.9279  0.5222  5.1368  1.1355  16.982  1.5376 22.200  2.5574 -5.217924      2.984070  
1 1 1 14  29 5  o 9.7571  1.3607 1.0321  0.1601  1.1246  0.2478  0.8629  0.4528  10.555  1.1737 8.9590  2.4553 1.596235       2.721409  
1 1 1 14  29 6  o 4.8572  1.2072 0.1881  0.0974  0.2649  0.1372  -0.0000 0.3362  5.0240  1.3400 4.6904  2.0085 0.3336434      2.414451  
1 1 1 14  29 7  o 6.0243  1.4772 0.2951  0.1040  0.2715  0.1301  0.3887  0.5177  5.0752  1.2807 6.9734  2.6624 -1.898211      2.954400  
1 1 1 14  29 8  o 6.4780  1.2993 0.4217  0.1119  0.3643  0.1683  0.5356  0.3342  5.8560  1.4439 7.1000  2.1606 -1.243942      2.598669  
1 1 1 14  29 9  o 13.433  1.9814 1.7300  0.2498  1.4457  0.3221  2.7114  1.1121  11.891  1.3546 14.976  3.7241 -3.085122      3.962839  
1 1 1 14  29 10 o 9.4133  1.2804 0.9983  0.1571  1.2224  0.2739  0.6969  0.3685  10.918  1.2543 7.9088  2.2325 3.009069       2.560714  
1 1 1 14  29 11 o 13.019  1.3599 1.8808  0.2292  2.0731  0.4018  1.6255  0.5335  14.097  1.4251 11.941  2.3166 2.156969       2.719809  
1 1 1 14  29 12 o 10.527  1.6808 1.3164  0.2443  1.3906  0.4744  1.2376  0.5038  10.929  2.2476 10.126  2.4997 0.8030519      3.361605  
1 1 1 14  29 13 o 6.4819  1.1495 0.4731  0.1038  0.4503  0.1852  0.5023  0.2363  6.3521  1.4830 6.6117  1.7568 -0.2595658     2.298997  
1 1 1 14  30 0  o 28.690  3.3083 9.4217  1.3123  10.010  2.6357  8.8381  2.6136  29.900  4.4075 27.479  4.9349 2.421715       6.616611  
1 1 1 14  30 1  o 30.245  3.1438 10.296  1.3443  9.9689  2.6408  10.635  2.7380  29.763  4.4365 30.727  4.4554 -0.9639587     6.287513  
1 1 1 14  30 2  o 20.795  2.3726 4.7384  0.6292  4.4988  1.5661  4.8994  1.0519  19.870  4.0809 21.719  2.4216 -1.849236      4.745266  
1 1 1 14  30 3  o 5.4116  1.5426 0.1417  0.1755  0.2190  0.2817  0.0140  0.4656  5.2812  1.9776 5.5419  2.3680 -0.2607040     3.085169  
1 1 1 14  30 4  o 10.889  2.0334 1.2804  0.3032  1.4223  0.4552  0.9971  0.9085  11.765  1.9344 10.013  3.5772 1.752102       4.066747  
1 1 1 14  30 5  o 33.791  3.4020 13.627  1.4340  13.511  3.6773  13.701  2.3508  32.164  5.9398 35.418  3.3187 -3.253956      6.804068  
1 1 1 14  30 6  o 12.513  1.8412 1.7341  0.2786  1.8371  0.4241  1.5370  0.8124  13.399  1.5826 11.627  3.3250 1.771975       3.682473  
1 1 1 14  30 7  o 8.1377  1.4391 0.4092  0.0941  0.1914  0.1113  1.5948  0.6060  4.2889  1.2324 11.987  2.6010 -7.697696      2.878199  
1 1 1 14  30 8  o 8.8698  1.5466 0.7627  0.1553  0.6115  0.2141  1.1616  0.5650  7.6018  1.4604 10.138  2.7268 -2.536102      3.093272  
1 1 1 14  30 9  f 12.979  1.7805 1.8014  0.2663  1.6423  0.3879  2.1496  0.8491  12.579  1.5419 13.379  3.2098 -0.7991276     3.560923  
1 1 1 14  30 10 o 23.370  3.2877 6.6755  1.5367  6.6755  1.5367  ?       ?       23.370  3.2877 ?       ?      ?              ?         
1 1 1 14  30 11 o 9.4090  1.3830 1.0266  0.1752  1.2439  0.3076  0.7391  0.4069  10.883  1.4130 7.9349  2.3779 2.948199       2.766046  
1 1 1 14  30 12 o 11.101  2.3795 1.8283  0.4461  1.1738  1.0070  2.3488  0.8008  8.9811  3.6259 13.222  3.0822 -4.240761      4.758929  
1 1 1 14  31 0  o 22.344  2.3154 5.3623  0.7295  5.4957  1.5353  5.2416  1.3898  22.545  3.4051 22.143  3.1383 0.4018250      4.630717  
1 1 1 14  31 1  o 19.390  2.2331 4.0922  0.5743  4.1783  1.0068  3.9778  1.3368  19.987  2.5187 18.793  3.6882 1.193783       4.466142  
1 1 1 14  31 2  o 6.3373  1.4704 0.3921  0.1563  0.5003  0.2795  0.2548  0.3544  6.8781  1.9451 5.7965  2.2057 1.081605       2.940848  
1 1 1 14  31 3  o 31.426  3.0567 11.475  1.3390  10.221  2.7889  12.634  2.5757  29.316  4.7566 33.536  3.8402 -4.219681      6.113318  
1 1 1 14  31 4  o 14.252  1.9748 2.2164  0.3802  2.4912  0.8490  1.9936  0.6884  15.001  2.9345 13.503  2.6433 1.498025       3.949511  
1 1 1 14  31 5  o 24.290  2.9097 6.9620  0.9747  6.5676  1.9784  7.3451  1.9211  23.247  4.4147 25.333  3.7917 -2.086193      5.819484  
1 1 1 14  31 6  o 17.987  2.3085 3.6313  0.5724  4.2453  1.2565  3.1176  1.0512  19.506  3.2209 16.468  3.3079 3.037815       4.616921  
1 1 1 14  31 7  o 16.481  2.6689 3.3412  0.6272  2.5603  1.3303  4.0378  1.1866  14.062  4.3171 18.901  3.1391 -4.838943      5.337717  
1 1 1 14  31 8  o 16.364  2.8348 2.3589  0.3868  1.4447  0.4682  6.7067  2.2265  11.461  2.1223 21.267  5.2575 -9.806479      5.669693  
1 1 1 14  31 9  o 6.7426  1.7653 0.3510  0.1187  0.2863  0.1397  0.7178  0.7916  5.1606  1.3414 8.3245  3.2658 -3.163849      3.530550  
1 1 1 14  31 10 o 10.870  1.4328 1.2950  0.1823  1.2430  0.2725  1.4002  0.5506  10.942  1.2453 10.799  2.5809 0.1429768      2.865621  
1 1 1 14  31 11 o 6.5696  1.4208 0.4172  0.1816  -0.1126 0.3906  0.8773  0.3393  4.4579  2.0235 8.6813  1.9950 -4.223392      2.841563  
1 1 1 14  32 0  o 12.312  1.7923 1.5726  0.2824  1.3833  0.4442  1.9030  0.7755  11.576  1.9188 13.048  3.0278 -1.471754      3.584588  
1 1 1 14  32 1  o 25.520  3.8038 8.3498  1.3268  8.3442  2.5542  8.3558  2.7610  25.772  5.1375 25.269  5.6109 0.5029793      7.607649  
1 1 1 14  32 2  o 7.7781  1.8308 0.5998  0.2186  0.5709  0.3368  0.6533  0.6227  7.3252  2.1560 8.2310  2.9595 -0.9058013     3.661594  
1 1 1 14  32 3  o 12.811  1.8209 1.6973  0.2974  1.2990  0.4670  2.3959  0.8191  10.957  2.2086 14.666  2.8955 -3.709448      3.641713  
1 1 1 14  32 4  o 19.257  2.3869 4.1824  0.6278  4.6747  1.4133  3.7889  1.1297  19.980  3.6742 18.533  3.0477 1.446815       4.773718  
1 1 1 14  32 5  o 16.379  2.7658 3.1934  0.6143  3.7631  1.4860  2.7920  1.0473  17.333  4.3014 15.424  3.4779 1.909053       5.531556  
1 1 1 14  32 6  o 22.655  3.1542 6.6899  0.9735  6.2117  1.8811  7.2028  2.0178  21.784  4.4713 23.527  4.4502 -1.743105      6.308486  
1 1 1 14  32 7  o 9.7655  1.8825 1.0973  0.2657  0.9422  0.4887  1.2823  0.5824  9.0560  2.5754 10.475  2.7465 -1.418983      3.765070  
1 1 1 14  32 8  o 5.9618  1.6261 0.3052  0.1937  0.3253  0.3686  0.2828  0.4085  5.9779  2.2568 5.9457  2.3418 0.3221512E-01  3.252282  
1 1 1 14  32 9  o 9.0635  2.0822 1.0161  0.3034  1.1339  0.6577  0.9151  0.5632  9.4644  3.0559 8.6625  2.8292 0.8018141      4.164455  
1 1 1 14  32 10 o 6.7352  1.7314 0.5132  0.2133  0.5294  0.4454  0.4984  0.4091  6.8245  2.4982 6.6459  2.3980 0.1786056      3.462831  
1 1 1 14  32 11 o 5.4388  1.4159 0.3042  0.1443  0.2062  0.3608  0.3695  0.2405  5.1986  2.1448 5.6789  1.8490 -0.4803457     2.831757  
1 1 1 14  33 0  o 22.141  3.2888 6.1743  0.9968  5.9097  2.0320  6.4291  1.9566  21.455  4.8491 22.827  4.4442 -1.372141      6.577633  
1 1 1 14  33 1  o 20.767  3.3766 5.5243  0.9659  5.7386  2.1051  5.3425  1.7849  20.820  5.0909 20.714  4.4371 0.1061535      6.753170  
1 1 1 14  33 2  o 14.850  2.3717 2.5633  0.4873  2.8344  0.9708  2.2900  0.9783  15.750  3.1932 13.949  3.5076 1.801042       4.743394  
1 1 1 14  33 3  o 11.869  2.2321 1.6378  0.3852  1.8780  0.7271  1.3672  0.8192  12.868  2.8951 10.870  3.3980 1.998143       4.464115  
1 1 1 14  33 4  o 8.8204  2.1447 0.8376  0.3235  0.6434  0.5997  1.0651  0.7023  7.9883  2.9012 9.6525  3.1594 -1.664218      4.289387  
1 1 1 14  33 5  o 21.454  4.3736 7.7608  1.3956  8.1038  3.0011  7.4627  2.6086  21.347  6.4704 21.561  5.8860 -0.2139034     8.747125  
1 1 1 14  33 6  o 13.101  2.3478 2.1099  0.4266  1.8659  0.7419  2.4400  1.0036  12.429  3.0119 13.773  3.6024 -1.343978      4.695587  
1 1 1 14  33 7  o 9.4322  2.2612 1.0926  0.3554  1.1007  0.6130  1.0815  0.8458  9.4894  2.9341 9.3751  3.4414 0.1143188      4.522400  
1 1 1 14  33 8  o 8.6273  2.0566 0.9105  0.3003  1.0231  0.5685  0.7844  0.6365  9.0911  2.8285 8.1635  2.9864 0.9276361      4.113226  
1 1 1 14  33 9  o 14.418  3.4929 4.0026  0.7728  6.2835  2.3736  2.9015  1.1458  15.350  5.7419 13.486  3.9791 1.864095       6.985876  
1 1 1 14  33 10 o 5.5064  1.4443 0.3161  0.1484  0.2734  0.3560  0.3465  0.2546  5.4527  2.1740 5.5600  1.9022 -0.1072640     2.888672  
1 1 1 14  34 0  o 7.6450  1.9820 0.5353  0.2899  0.8043  0.5793  0.2657  0.5805  8.5911  2.8695 6.6988  2.7347 1.892330       3.963901  
1 1 1 14  34 1  o 7.0064  1.7945 0.4224  0.1856  0.2756  0.2594  0.7919  0.6528  5.4077  1.9134 8.6050  3.0366 -3.197263      3.589095  
1 1 1 14  34 2  o 12.717  2.2775 1.8144  0.3641  1.5279  0.5420  2.4010  1.1093  11.691  2.4004 13.743  3.8712 -2.052136      4.555030  
1 1 1 14  34 3  o 16.382  2.4252 3.2341  0.5169  3.2591  0.8460  3.1947  1.3286  17.244  2.4531 15.520  4.1844 1.723274       4.850482  
1 1 1 14  34 4  o 15.882  2.5132 3.1808  0.5507  3.0467  1.1253  3.3093  1.0785  15.403  3.6946 16.361  3.4081 -0.9577780     5.026468  
1 1 1 14  34 5  o 10.673  1.9181 1.3673  0.2926  1.5528  0.5453  1.1526  0.6313  11.614  2.4265 9.7313  2.9713 1.883046       3.836195  
1 1 1 14  34 6  o 4.9767  1.5392 -0.0073 0.2049  -0.1011 0.3808  0.1021  0.4437  4.5173  2.0270 5.4362  2.3168 -0.9189501     3.078366  
1 1 1 14  34 7  o 8.8700  1.9288 0.9735  0.2658  1.0149  0.5022  0.9268  0.5647  9.1007  2.6181 8.6394  2.8331 0.4613161      3.857546  
1 1 1 14  34 8  o 15.014  3.1391 4.1009  0.7467  3.7052  1.7540  4.3943  1.3003  13.004  4.9192 17.023  3.9008 -4.019277      6.278111  
1 1 1 14  34 9  o 6.3130  1.5051 0.4715  0.1590  0.4435  0.3598  0.4937  0.2849  6.1919  2.2474 6.4341  2.0025 -0.2422209     3.010141  
1 1 1 14  35 0  o 4.8658  1.4475 0.0810  0.1609  0.1114  0.2605  0.0318  0.4207  4.5424  1.8398 5.1893  2.2351 -0.6468840     2.894928  
1 1 1 14  35 1  o 15.320  2.7831 3.1060  0.6029  2.8629  1.1190  3.3899  1.3070  14.820  3.7662 15.821  4.0987 -1.000330      5.566285  
1 1 1 14  35 2  o 11.120  2.2706 1.5434  0.3775  1.6141  0.7136  1.4640  0.8016  11.477  3.0545 10.764  3.3606 0.7125101      4.541276  
1 1 1 14  35 3  o 15.426  2.7816 3.2466  0.6077  3.3409  1.2842  3.1619  1.1535  15.462  4.0894 15.391  3.7716 0.7021809E-01  5.563121  
1 1 1 14  35 4  o 14.677  2.7744 3.0295  0.5880  2.9443  1.2236  3.1084  1.1318  14.259  4.0817 15.094  3.7589 -0.8347387     5.548807  
1 1 1 14  35 5  o 7.9872  1.9216 0.7235  0.2412  0.7224  0.3583  0.7258  0.7382  7.8966  2.1922 8.0778  3.1567 -0.1811934     3.843269  
1 1 1 14  35 6  o 8.0627  2.1269 0.8087  0.3252  0.8220  0.6552  0.7956  0.6458  8.1087  3.0201 8.0167  2.9957 0.9191418E-01  4.253842  
1 1 1 14  35 7  o 12.964  3.2222 3.2812  0.7348  3.0070  1.4443  3.5652  1.4958  12.398  4.5023 13.530  4.6108 -1.132178      6.444348  
1 1 1 14  36 0  f 6.5000  1.4882 0.3641  0.1908  0.8134  0.3622  -0.1362 0.4033  8.4325  2.1425 4.5676  2.0659 3.864910       2.976300  
1 1 1 14  36 1  o 12.454  2.3911 2.0402  0.4320  2.0674  0.8481  2.0119  0.8804  12.601  3.3190 12.307  3.4429 0.2930841      4.782219  
1 1 1 14  36 2  o 8.4252  2.0105 0.8191  0.2629  0.8010  0.3895  0.8569  0.8087  8.2905  2.2795 8.5598  3.3124 -0.2693110     4.020946  
1 1 1 14  36 3  o 10.557  1.9908 1.3835  0.2992  1.4772  0.6785  1.3096  0.5353  10.719  3.0302 10.396  2.5829 0.3235903      3.981599  
1 1 1 14  36 4  o 9.2387  1.9145 1.0664  0.2580  1.0035  0.4301  1.1607  0.6451  9.1214  2.3449 9.3560  3.0270 -0.2346144     3.829031  
1 1 1 14  36 5  o 9.0699  2.0538 1.0793  0.3263  1.5245  0.6150  0.5761  0.6950  10.820  2.8153 7.3200  2.9911 3.499736       4.107591  
1 1 1 14  36 6  o 8.0260  2.1003 0.8187  0.3114  1.3764  0.7581  0.4300  0.5284  9.5779  3.2825 6.4740  2.6213 3.103839       4.200698  
1 1 1 14  37 0  o 7.5972  1.9072 0.6900  0.2575  0.6275  0.4961  0.7575  0.5353  7.3299  2.6409 7.8646  2.7522 -0.5347152     3.814327  
1 1 1 14  37 1  o 12.997  3.2300 3.1491  0.7464  4.1187  1.6063  2.3075  1.3942  14.756  4.7767 11.238  4.3492 3.517975       6.460057  
1 1 1 14  37 2  o 5.4230  1.5458 0.1355  0.1919  0.5378  0.4399  -0.1757 0.3403  6.8487  2.4849 3.9973  1.8394 2.851462       3.091644  
1 1 1 14  37 3  o 8.7163  2.0847 1.0041  0.3164  1.3187  0.6334  0.6901  0.6323  9.8755  2.9683 7.5571  2.9280 2.318311       4.169460  
1 1 1 14  37 4  o 6.8019  1.7728 0.5459  0.2276  0.6415  0.4328  0.4398  0.4801  7.1858  2.4784 6.4180  2.5354 0.7678685      3.545535  
1 1 1 14  38 0  o 5.2751  1.5896 0.1565  0.2018  0.1715  0.3392  0.1346  0.4984  5.0206  2.0761 5.5296  2.4077 -0.5089908     3.179198  
1 1 1 14  38 1  o 12.931  2.9924 3.2851  0.6543  3.2690  1.6232  3.2960  1.0961  11.612  4.6382 14.250  3.7822 -2.637959      5.984755  
1 1 1 15  0  0  o 109.848 2.8664 120.886 3.4915  119.631 5.0037  123.784 11.553  109.225 2.2928 110.471 5.2543 0.000000       0.000000  
1 1 1 15  0  1  o 108.371 3.6111 119.551 5.4610  127.098 10.430  111.257 11.463  112.120 4.6688 104.623 5.5103 0.000000       0.000000  
1 1 1 15  0  2  o 104.233 3.2200 109.667 4.7112  113.885 9.9925  105.904 8.9140  106.091 4.7296 102.374 4.3708 0.000000       0.000000  
1 1 1 15  0  3  o 32.259  2.3739 10.844  1.0418  12.470  1.9238  8.9235  2.2722  34.947  2.7871 29.570  3.8437 0.000000       0.000000  
1 1 1 15  0  4  o 17.443  2.2997 3.2057  0.4960  2.4154  0.8286  4.3843  1.2356  14.549  3.2683 20.338  3.2362 0.000000       0.000000  
1 1 1 15  0  5  o 46.654  1.5987 21.949  1.0489  23.037  2.1325  20.895  2.0644  47.804  2.2410 45.504  2.2805 0.000000       0.000000  
1 1 1 15  0  6  o 58.329  1.9645 34.321  1.6095  37.619  3.3104  31.199  3.1326  61.085  2.7213 55.573  2.8341 0.000000       0.000000  
1 1 1 15  0  7  o 70.037  2.5913 50.175  2.3835  52.078  3.9963  47.362  5.9062  71.903  2.7881 68.172  4.3686 0.000000       0.000000  
1 1 1 15  0  8  o 64.763  2.2113 42.702  1.7186  43.360  2.6196  41.448  4.9968  65.705  1.9975 63.822  3.9458 0.000000       0.000000  
1 1 1 15  0  9  o 30.193  2.0966 9.4125  0.8779  9.4497  1.7030  9.3728  1.8120  30.290  2.8584 30.095  3.0680 0.000000       0.000000  
1 1 1 15  0  10 o 16.175  2.4849 2.9745  0.4971  2.6629  0.9866  3.2909  1.0020  15.024  3.8024 17.327  3.2001 0.000000       0.000000  
1 1 1 15  0  11 o 37.075  2.1944 14.008  1.1241  15.821  2.5147  12.543  2.0329  39.219  3.2492 34.932  2.9503 0.000000       0.000000  
1 1 1 15  0  12 o 28.605  2.6181 8.4454  1.4743  8.4454  1.4743  8.4454  1.4743  28.605  2.6181 28.605  2.6181 0.000000       0.000000  
1 1 1 15  0  13 f 87.755  5.5645 81.566  9.6855  81.566  9.6855  81.566  9.6855  87.755  5.5645 87.755  5.5645 0.000000       0.000000  
1 1 1 15  0  14 o 31.573  1.9900 10.397  0.8232  10.575  1.3882  10.137  2.0225  32.153  2.1790 30.993  3.3306 0.000000       0.000000  
1 1 1 15  0  15 o 21.057  2.6398 4.9082  0.7128  4.2177  1.3514  5.6790  1.5086  19.098  4.0197 23.016  3.4229 0.000000       0.000000  
1 1 1 15  0  16 o 5.2878  2.1014 0.3666  0.2045  0.3686  0.2899  0.3618  0.6949  4.9399  2.4515 5.6357  3.4137 0.000000       0.000000  
1 1 1 15  0  17 o 16.451  2.4971 3.1495  0.5049  2.6739  0.9054  3.7490  1.1415  14.941  3.4893 17.961  3.5729 0.000000       0.000000  
1 1 1 15  0  18 o 16.072  2.1623 2.9268  0.4326  2.1105  0.7747  3.9589  0.9795  12.934  3.4726 19.210  2.5775 0.000000       0.000000  
1 1 1 15  0  19 o 6.9290  2.5031 0.7603  0.3428  1.2245  0.6859  0.2966  0.6853  8.6912  3.8096 5.1668  3.2479 0.000000       0.000000  
1 1 1 15  0  20 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 15  1  0  o 15.234  1.1637 2.3090  0.2482  2.8568  0.5421  1.8463  0.4578  16.890  1.6047 13.577  1.6857 3.312765       2.327358  
1 1 1 15  1  1  o 161.547 2.1995 262.283 5.0232  265.983 10.237  258.718 9.8632  162.655 3.1468 160.438 3.0738 2.217331       4.398920  
1 1 1 15  1  2  o 57.393  1.4825 32.357  1.1463  29.492  1.8955  36.741  2.9001  54.263  1.7466 60.523  2.3958 -6.259781      2.964931  
1 1 1 15  1  3  o 93.760  2.1447 87.771  2.8107  94.977  6.3022  81.970  5.0733  97.177  3.2427 90.343  2.8078 6.834473       4.289340  
1 1 1 15  1  4  o 76.802  1.9375 58.755  2.0089  56.476  3.3780  62.099  4.9563  75.036  2.2509 78.568  3.1542 -3.531921      3.874973  
1 1 1 15  1  5  o 35.003  1.2674 12.243  0.6253  13.022  1.3317  11.553  1.1790  36.048  1.8471 33.958  1.7359 2.089729       2.534803  
1 1 1 15  1  6  o 25.674  1.3061 6.5952  0.4733  7.2581  0.9862  5.9835  0.9099  26.913  1.8322 24.435  1.8618 2.477932       2.612159  
1 1 1 15  1  7  o 44.125  1.1730 19.461  0.7252  20.115  1.5902  18.913  1.3331  44.798  1.7749 43.452  1.5340 1.346493       2.345943  
1 1 1 15  1  8  o 44.637  1.2055 19.951  0.7596  20.563  1.5870  19.389  1.4571  45.290  1.7520 43.984  1.6564 1.306316       2.411035  
1 1 1 15  1  9  o 33.584  1.1639 11.326  0.5513  12.330  1.1048  10.326  1.1003  35.076  1.5749 32.092  1.7142 2.983643       2.327826  
1 1 1 15  1  10 o 43.661  1.1358 19.115  0.7008  18.067  1.3685  20.215  1.4365  42.435  1.6125 44.887  1.6001 -2.452885      2.271671  
1 1 1 15  1  11 o 32.193  1.5656 10.423  0.7114  9.6006  1.3609  11.324  1.4908  30.866  2.2045 33.520  2.2237 -2.654501      3.131234  
1 1 1 15  1  12 o 23.316  2.1819 0.0000  0.0000  ?       ?       5.4924  1.0175  ?       ?      23.316  2.1819 ?              ?         
1 1 1 15  1  13 o 28.137  1.5656 8.0622  0.5949  8.1850  1.0196  7.8902  1.4285  28.468  1.7908 27.806  2.5687 0.6622448      3.131282  
1 1 1 15  1  14 o 22.519  1.4381 5.1599  0.4573  4.8901  0.9219  5.4253  0.9073  21.921  2.1028 23.116  1.9625 -1.194304      2.876298  
1 1 1 15  1  15 o 11.006  1.5187 1.2738  0.2242  1.3558  0.5121  1.2100  0.3987  11.277  2.3480 10.735  1.9269 0.5419302      3.037430  
1 1 1 15  1  16 o 16.187  1.2200 2.6721  0.2787  2.4919  0.5305  2.8714  0.5870  15.619  1.6984 16.755  1.7518 -1.135898      2.439951  
1 1 1 15  1  17 o 15.514  1.3902 2.5076  0.3027  2.4791  0.6477  2.5327  0.5684  15.386  2.1047 15.642  1.8168 -0.2557554     2.780360  
1 1 1 15  1  18 o 10.507  1.5495 1.2313  0.2241  0.9653  0.4843  1.4604  0.4171  9.2120  2.5457 11.802  1.7671 -2.590014      3.098946  
1 1 1 15  1  19 o 11.524  1.8260 1.5472  0.2817  1.8746  0.6866  1.3193  0.4778  12.378  2.8333 10.670  2.3044 1.708694       3.652092  
1 1 1 15  1  20 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 15  2  0  o 123.131 3.0239 147.386 4.3489  170.053 14.005  137.178 6.3075  129.371 5.4127 116.890 2.6981 12.48087       6.047874  
1 1 1 15  2  1  o 83.688  2.7211 70.348  3.0021  71.755  7.6929  69.448  4.9236  84.237  4.5662 83.139  2.9610 1.097740       5.442216  
1 1 1 15  2  2  o 120.434 2.5335 144.857 3.8691  141.676 6.0656  150.461 10.685  118.823 2.5524 122.045 4.3773 -3.221733      5.067086  
1 1 1 15  2  3  o 77.903  1.9410 61.176  2.0754  59.239  4.7769  62.664  3.6699  76.762  3.1115 79.043  2.3215 -2.280960      3.882066  
1 1 1 15  2  4  o 97.478  2.4709 96.139  3.3429  91.831  7.4004  99.689  6.0971  95.394  3.8789 99.562  3.0620 -4.167442      4.941777  
1 1 1 15  2  5  f 49.507  1.5919 24.312  1.0702  26.261  2.6216  22.968  1.8085  51.142  2.5630 47.873  1.8888 3.269726       3.183828  
1 1 1 15  2  6  o 55.478  1.4170 30.617  1.0838  32.681  2.5414  29.082  1.8898  57.080  2.2262 53.876  1.7538 3.203510       2.834049  
1 1 1 15  2  7  o 74.582  1.7006 55.815  1.7704  56.352  3.9159  55.372  3.2314  74.880  2.6148 74.284  2.1750 0.5965424      3.401158  
1 1 1 15  2  8  o 59.333  1.7819 35.415  1.4319  35.190  3.4380  35.576  2.4540  59.121  2.9076 59.545  2.0607 -0.4238777     3.563799  
1 1 1 15  2  9  o 40.038  1.3079 15.997  0.7261  16.804  1.6650  15.372  1.2876  40.917  2.0347 39.160  1.6440 1.756996       2.615867  
1 1 1 15  2  10 o 89.449  2.5650 80.342  2.9199  85.412  8.0592  77.461  4.5790  91.273  4.4149 87.625  2.6128 3.648132       5.130097  
1 1 1 15  2  11 o 62.954  2.0142 40.249  1.7732  39.012  3.8361  41.312  3.2974  61.978  3.0947 63.929  2.5789 -1.951088      4.028407  
1 1 1 15  2  12 o 43.476  2.0810 18.848  1.1300  20.756  3.2485  17.830  1.7327  44.921  3.6158 42.031  2.0612 2.890251       4.162054  
1 1 1 15  2  13 o 8.1330  1.6777 0.6610  0.2107  0.9834  0.4639  0.3927  0.3859  9.6410  2.4098 6.6249  2.3350 3.016065       3.355446  
1 1 1 15  2  14 o 35.323  1.7204 12.753  0.8526  13.126  1.8536  12.435  1.5790  35.744  2.5928 34.901  2.2621 0.8430672      3.440897  
1 1 1 15  2  15 o 7.8694  1.6113 0.6382  0.1857  0.5253  0.3225  0.7914  0.4377  7.1080  2.1142 8.6307  2.4320 -1.522663      3.222515  
1 1 1 15  2  16 o 30.797  1.4675 9.7763  0.6378  10.236  1.3402  9.3587  1.2170  31.461  2.1299 30.133  2.0194 1.328091       2.935032  
1 1 1 15  2  17 o 8.2709  1.6079 0.7432  0.1925  0.7172  0.3527  0.7743  0.4238  8.1227  2.1406 8.4192  2.3998 -0.2965307     3.215766  
1 1 1 15  2  18 o 16.645  1.7580 2.9193  0.3845  2.4843  0.6092  3.6639  1.0429  15.294  1.9915 17.996  2.8977 -2.701190      3.516039  
1 1 1 15  2  19 o 8.5614  1.6213 0.8521  0.1987  0.8354  0.3606  0.8725  0.4427  8.5343  2.1196 8.5886  2.4539 -0.5432510E-01 3.242611  
1 1 1 15  2  20 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 15  3  0  o 9.4889  1.6853 0.9055  0.2677  -0.2057 0.7463  1.5268  0.4173  6.6310  2.9163 12.347  1.6900 -5.715858      3.370538  
1 1 1 15  3  1  o 87.033  1.6723 75.155  1.9486  71.785  3.2291  80.284  4.9136  84.644  1.9075 89.421  2.7475 -4.777290      3.344688  
1 1 1 15  3  2  o 72.057  1.7138 51.674  1.6677  54.436  4.1082  49.786  2.8074  73.629  2.7898 70.485  1.9915 3.143997       3.427647  
1 1 1 15  3  3  o 65.685  1.9395 44.102  1.7161  38.778  3.9899  48.120  3.0112  62.092  3.2129 69.277  2.1733 -7.184498      3.878916  
1 1 1 15  3  4  o 30.454  1.7626 9.4055  0.7387  8.5528  1.6482  10.098  1.3386  29.174  2.8247 31.734  2.1090 -2.560360      3.525204  
1 1 1 15  3  5  o 103.419 2.7974 108.708 3.9697  102.539 9.0502  113.528 7.0715  100.645 4.4961 106.192 3.3296 -5.547195      5.594741  
1 1 1 15  3  6  f 50.631  1.7963 25.886  1.2104  25.003  2.9906  26.486  2.0334  49.861  2.9990 51.401  1.9780 -1.540382      3.592538  
1 1 1 15  3  7  o 67.955  1.7793 46.139  1.6719  48.490  3.8678  44.349  2.9448  69.435  2.7852 66.474  2.2150 2.960793       3.558568  
1 1 1 15  3  8  o 67.163  1.4976 45.255  1.4209  42.035  2.7783  48.625  2.9083  64.716  2.1466 69.610  2.0890 -4.894447      2.995265  
1 1 1 15  3  9  o 41.724  1.2637 17.507  0.7396  16.803  1.5734  18.131  1.3955  40.921  1.9225 42.527  1.6407 -1.606621      2.527424  
1 1 1 15  3  10 o 70.325  2.1718 50.494  1.9989  52.018  3.2988  48.150  5.0728  71.874  2.2948 68.776  3.6879 3.098259       4.343599  
1 1 1 15  3  11 o 95.274  3.4217 94.313  4.5157  94.791  10.217  93.935  8.0924  95.066  5.3734 95.481  4.2377 -0.4143829     6.843393  
1 1 1 15  3  12 o 54.218  2.2734 30.058  1.7332  35.087  3.6178  25.433  3.3272  58.619  3.0859 49.818  3.3394 8.800343       4.546853  
1 1 1 15  3  13 o 50.247  2.2514 26.066  1.5997  26.491  3.2252  25.648  3.1741  50.654  3.1836 49.841  3.1842 0.8130341      4.502752  
1 1 1 15  3  14 o 24.725  1.3570 6.1660  0.4716  7.0752  1.0306  5.3991  0.8693  26.387  1.9529 23.063  1.8846 3.324003       2.713976  
1 1 1 15  3  15 o 33.655  1.8269 11.810  0.8638  10.392  1.7379  13.211  1.7173  31.554  2.7540 35.757  2.4013 -4.203365      3.653836  
1 1 1 15  3  16 o 30.555  1.4029 9.5874  0.6040  10.290  1.2913  8.9696  1.1348  31.576  2.0448 29.534  1.9212 2.041929       2.805718  
1 1 1 15  3  17 o 15.895  1.2890 2.6075  0.2854  2.5089  0.5140  2.7307  0.6420  15.610  1.6464 16.180  1.9838 -0.5705605     2.577987  
1 1 1 15  3  18 o 10.865  1.4312 1.2666  0.2068  1.4991  0.4931  1.0985  0.3563  11.651  2.1963 10.078  1.8357 1.573182       2.862466  
1 1 1 15  3  19 o 8.0096  1.6803 0.7506  0.2041  0.7330  0.4195  0.7673  0.3975  7.9137  2.4232 8.1055  2.3284 -0.1917825     3.360592  
1 1 1 15  3  20 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 15  4  0  o 14.759  1.4512 2.1857  0.2999  2.2168  0.5577  2.1495  0.6489  14.875  1.8746 14.642  2.2159 0.2331028      2.902467  
1 1 1 15  4  1  o 30.164  1.4739 9.1173  0.6280  9.8207  1.2848  8.4447  1.2284  31.303  2.0522 29.025  2.1161 2.277727       2.947809  
1 1 1 15  4  2  o 35.525  1.5086 12.665  0.7567  13.297  1.4994  12.022  1.5278  36.424  2.0583 34.627  2.2061 1.796501       3.017171  
1 1 1 15  4  3  o 30.314  1.3977 9.2060  0.5990  9.5051  1.2259  8.9203  1.1712  30.795  1.9904 29.834  1.9629 0.9614067      2.795431  
1 1 1 15  4  4  o 83.720  2.4151 70.076  2.6531  72.958  6.9052  68.278  4.3085  84.983  4.0627 82.457  2.6126 2.526573       4.830215  
1 1 1 15  4  5  o 28.474  1.3056 8.1202  0.5255  8.3850  1.0774  7.8681  1.0258  28.927  1.8624 28.022  1.8303 0.9047852      2.611232  
1 1 1 15  4  6  o 11.197  1.5571 1.2956  0.2403  1.0832  0.4971  1.4943  0.4651  10.184  2.4638 12.210  1.9047 -2.025903      3.114174  
1 1 1 15  4  7  o 11.570  1.9135 1.4096  0.3057  1.0524  0.7502  1.6554  0.5160  10.294  3.2578 12.847  2.0082 -2.552523      3.826997  
1 1 1 15  4  8  o 71.498  1.7374 51.435  1.7532  54.567  3.4803  48.255  3.5330  73.708  2.3609 69.289  2.5495 4.418999       3.474751  
1 1 1 15  4  9  o 55.424  2.1236 31.480  1.3101  29.738  4.2257  32.263  1.8988  54.126  3.9035 56.722  1.6738 -2.595264      4.247226  
1 1 1 15  4  10 o 9.5523  1.5659 0.9452  0.2076  1.2101  0.4545  0.7224  0.3821  10.774  2.1854 8.3305  2.2433 2.443521       3.131855  
1 1 1 15  4  11 o 42.759  2.1436 18.539  1.2309  18.826  3.0295  18.343  2.0733  42.914  3.5298 42.605  2.4332 0.3093185      4.287195  
1 1 1 15  4  12 o 24.786  1.4196 6.2224  0.4947  5.7336  1.0199  6.6828  0.9606  23.821  2.1407 25.750  1.8652 -1.928345      2.839288  
1 1 1 15  4  13 o 38.653  2.4452 14.891  1.0045  14.038  1.3902  17.113  3.6209  37.255  1.8658 40.050  4.5205 -2.794640      4.890454  
1 1 1 15  4  14 o 31.486  1.5714 10.179  0.6910  10.730  1.2946  9.5482  1.4821  32.471  1.9936 30.502  2.4295 1.969023       3.142767  
1 1 1 15  4  15 o 9.4443  1.5874 0.9172  0.2046  0.6415  0.3448  1.3196  0.5033  7.7796  2.1471 11.109  2.3387 -3.329329      3.174831  
1 1 1 15  4  16 o 24.167  1.3298 5.9392  0.4465  6.6189  1.0310  5.4201  0.7875  25.316  2.0363 23.017  1.7107 2.299438       2.659513  
1 1 1 15  4  17 o 17.647  1.6584 3.3030  0.4137  3.3746  0.8459  3.2345  0.8096  17.822  2.3733 17.472  2.3169 0.3496857      3.316751  
1 1 1 15  4  18 f 13.548  1.5515 1.9796  0.2971  1.9481  0.5803  2.0127  0.6087  13.454  2.1567 13.642  2.2309 -0.1874504     3.102975  
1 1 1 15  4  19 o 5.3330  1.6091 0.0546  0.2186  0.2390  0.3639  -0.2228 0.5473  5.5432  2.2018 5.1227  2.3470 0.4205379      3.218143  
1 1 1 15  4  20 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 15  5  0  o 112.696 2.6246 127.905 4.1800  126.679 8.1605  129.192 8.5696  112.158 3.6379 113.233 3.7840 -1.074814      5.249159  
1 1 1 15  5  1  o 112.147 2.0170 121.931 2.5294  115.277 3.5847  137.882 8.5923  107.288 1.6706 117.006 3.6718 -9.718178      4.033934  
1 1 1 15  5  2  o 55.622  1.3042 30.955  1.0222  30.191  1.9350  31.811  2.1671  54.900  1.7623 56.344  1.9231 -1.444134      2.608438  
1 1 1 15  5  3  o 106.141 1.6784 113.898 2.3881  108.399 5.7828  117.766 4.0681  103.875 2.7835 108.407 1.8763 -4.531128      3.356868  
1 1 1 15  5  4  o 51.716  1.3282 26.829  0.9701  28.049  1.9228  25.586  1.9580  52.907  1.8171 50.524  1.9377 2.382511       2.656443  
1 1 1 15  5  5  o 123.120 3.5112 153.800 6.1126  156.876 12.397  150.808 12.058  124.327 4.9858 121.914 4.9452 2.413712       7.022355  
1 1 1 15  5  6  o 35.258  1.5146 12.573  0.7354  11.658  1.6503  13.309  1.3264  34.076  2.4216 36.440  1.8200 -2.364254      3.029256  
1 1 1 15  5  7  o 120.719 2.7792 146.781 4.6870  154.995 10.467  140.120 8.4873  123.650 4.2326 117.787 3.6028 5.862785       5.558378  
1 1 1 15  5  8  o 43.338  1.5641 18.957  0.9471  17.570  2.0206  20.181  1.7828  41.821  2.4158 44.854  1.9873 -3.032581      3.128181  
1 1 1 15  5  9  o 54.156  1.9355 30.473  1.2768  26.602  3.5393  32.657  1.9974  51.257  3.4525 57.055  1.7505 -5.797382      3.870905  
1 1 1 15  5  10 o 85.333  2.4582 66.757  2.1640  91.843  8.5706  58.284  2.8949  94.511  4.5342 76.156  1.9006 18.35555       4.916409  
1 1 1 15  5  11 o 57.819  3.1820 34.784  2.5432  34.074  5.7389  35.350  4.5672  57.021  5.0323 58.618  3.8957 -1.597679      6.363985  
1 1 1 15  5  12 o 54.386  2.0128 30.057  1.5261  31.021  3.4122  29.276  2.7609  55.079  3.0976 53.692  2.5710 1.386745       4.025537  
1 1 1 15  5  13 o 19.510  1.3324 3.8787  0.3586  3.6279  0.8026  4.0813  0.6482  18.905  2.1226 20.115  1.6113 -1.210022      2.664899  
1 1 1 15  5  14 o 13.868  1.1834 1.9466  0.2311  1.9798  0.4910  1.9171  0.4365  13.970  1.7573 13.765  1.5855 0.2046871      2.366833  
1 1 1 15  5  15 o 7.4316  1.4216 0.5842  0.1505  0.5331  0.3627  0.6205  0.2573  7.2045  2.2629 7.6587  1.7215 -0.4542265     2.843274  
1 1 1 15  5  16 o 16.089  1.2850 2.6868  0.2876  3.1043  0.5591  2.2446  0.5922  17.437  1.6033 14.741  2.0085 2.695634       2.569999  
1 1 1 15  5  17 o 19.083  1.4178 3.7802  0.3792  4.1456  0.8411  3.4801  0.6905  19.871  2.1163 18.295  1.8872 1.575256       2.835528  
1 1 1 15  5  18 o 7.4814  1.6032 0.6183  0.1838  0.5637  0.3501  0.6787  0.3871  7.1671  2.2175 7.7957  2.3161 -0.6286635     3.206440  
1 1 1 15  5  19 o 16.294  3.4399 4.4893  0.8435  4.1273  1.5093  4.9481  1.9124  16.177  4.5022 16.411  5.2021 -0.2341347     6.879838  
1 1 1 15  5  20 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 15  6  0  o 67.793  1.6064 46.242  1.5293  48.731  2.9231  43.512  3.2071  69.726  2.0961 65.860  2.4348 3.866409       3.212757  
1 1 1 15  6  1  o 83.940  2.0557 70.776  2.4395  71.060  4.9586  70.502  4.8019  84.099  2.9480 83.780  2.8658 0.3198700      4.111402  
1 1 1 15  6  2  o 50.166  1.1249 25.188  0.7914  25.019  1.4691  25.387  1.7155  49.988  1.4694 50.344  1.7038 -0.3558044     2.249879  
1 1 1 15  6  3  o 45.277  1.3550 20.477  0.8526  21.179  1.9309  19.923  1.5269  45.958  2.1007 44.595  1.7120 1.363457       2.709933  
1 1 1 15  6  4  o 63.921  1.8159 40.552  1.5873  44.208  3.8293  37.964  2.7112  66.320  2.8870 61.523  2.2034 4.796307       3.631747  
1 1 1 15  6  5  o 47.868  1.1523 22.928  0.7794  21.767  1.5105  24.165  1.6101  46.618  1.6201 49.118  1.6390 -2.499928      2.304607  
1 1 1 15  6  6  f 27.762  1.4386 7.6607  0.5599  8.7535  1.2469  6.7701  1.0163  29.540  2.1105 25.984  1.9556 3.555494       2.877249  
1 1 1 15  6  7  f 46.136  1.3786 21.311  0.8947  20.733  1.6755  21.974  1.9199  45.472  1.8424 46.799  2.0512 -1.326180      2.757112  
1 1 1 15  6  8  o 67.861  1.6002 46.142  1.5182  45.167  2.7740  47.321  3.3536  67.094  2.0673 68.629  2.4433 -1.535446      3.200488  
1 1 1 15  6  9  o 46.043  1.8917 21.394  1.0743  21.284  3.0557  21.454  1.6567  45.851  3.3322 46.235  1.7916 -0.3842163     3.783352  
1 1 1 15  6  10 o 45.351  1.4780 19.296  0.8684  27.175  2.4995  15.102  1.3307  51.920  2.4070 38.781  1.7157 13.13902       2.955902  
1 1 1 15  6  11 o 25.878  1.6283 6.6907  0.5794  7.3362  1.3785  6.2227  0.9994  26.910  2.5612 24.846  2.0112 2.064695       3.256512  
1 1 1 15  6  12 o 13.240  1.5409 1.8026  0.2815  1.9067  0.5549  1.6955  0.5712  13.739  2.0193 12.742  2.3279 0.9975395      3.081707  
1 1 1 15  6  13 o 42.191  1.4218 18.145  0.8368  16.896  1.7995  19.230  1.5640  40.768  2.2070 43.614  1.7930 -2.845936      2.843565  
1 1 1 15  6  14 o 10.363  1.4270 1.1009  0.2039  1.4635  0.4570  0.8088  0.3681  11.996  1.9050 8.7295  2.1252 3.266220       2.854059  
1 1 1 15  6  15 o 10.320  1.5862 1.1333  0.2239  1.0145  0.4157  1.2720  0.4852  9.7391  2.1877 10.901  2.2974 -1.161570      3.172389  
1 1 1 15  6  16 o 9.2783  1.7639 0.9235  0.2361  1.1764  0.5256  0.7172  0.4287  10.366  2.5497 8.1910  2.4382 2.174640       3.527862  
1 1 1 15  6  17 o 12.848  1.3552 1.6947  0.2430  1.4334  0.4322  2.0306  0.5554  11.752  1.8386 13.944  1.9915 -2.191311      2.710449  
1 1 1 15  6  18 o 19.691  1.7949 4.3279  0.4995  4.5745  1.0189  4.0908  0.9798  20.260  2.5146 19.122  2.5620 1.138605       3.589844  
1 1 1 15  6  19 o 7.9089  2.1343 0.6871  0.3399  0.4062  0.6667  0.9792  0.6934  7.0101  2.9053 8.8076  3.1272 -1.797497      4.268569  
1 1 1 15  7  0  f 65.455  1.6233 43.366  1.4469  45.643  2.5457  40.369  3.3520  67.494  1.8859 63.416  2.6428 4.077835       3.246696  
1 1 1 15  7  1  o 123.646 2.0908 150.135 3.2186  165.991 9.3340  141.790 4.9125  128.359 3.6359 118.932 2.0653 9.426750       4.181512  
1 1 1 15  7  2  o 149.401 2.7038 224.889 5.4687  223.567 9.3361  226.757 13.202  149.085 3.1311 149.716 4.4089 -0.6313171     5.407656  
1 1 1 15  7  3  o 149.331 3.5984 224.075 6.9400  237.039 18.656  216.396 11.051  152.202 6.1286 146.460 3.7727 5.741364       7.196766  
1 1 1 15  7  4  o 43.882  1.3860 19.301  0.8601  19.503  1.7244  19.099  1.7161  44.111  1.9546 43.652  1.9656 0.4591980      2.772042  
1 1 1 15  7  5  o 95.396  2.0682 91.342  2.7784  94.422  5.9255  88.622  5.2312  96.884  3.0580 93.908  2.7853 2.975899       4.136351  
1 1 1 15  7  6  o 31.052  1.2659 9.6293  0.5517  10.164  1.2063  9.1791  1.0167  31.839  1.8944 30.266  1.6796 1.572819       2.531759  
1 1 1 15  7  7  o 44.279  1.1963 19.701  0.7413  19.040  1.5982  20.272  1.3825  43.576  1.8338 44.982  1.5368 -1.405392      2.392570  
1 1 1 15  7  8  o 129.299 3.5462 171.072 6.2449  173.387 10.855  167.936 14.705  130.747 4.1510 127.852 5.7508 2.895607       7.092415  
1 1 1 15  7  9  o 16.938  1.5482 2.8675  0.3687  3.2291  0.8037  2.5610  0.6813  17.916  2.2431 15.960  2.1345 1.956162       3.096388  
1 1 1 15  7  10 o 10.311  2.4360 0.7176  0.3145  2.1734  1.3101  0.2576  0.4139  14.432  4.2537 6.1896  2.3755 8.242691       4.872030  
1 1 1 15  7  11 o 27.694  1.6391 7.7423  0.6371  7.9244  1.3811  7.5863  1.1827  27.976  2.4684 27.412  2.1572 0.5632210      3.278225  
1 1 1 15  7  12 o 26.520  1.0809 7.0807  0.3978  7.1132  0.7169  7.0402  0.8938  26.607  1.3473 26.434  1.6906 0.1729679      2.161757  
1 1 1 15  7  13 o 20.151  1.2746 4.1977  0.3478  3.4946  0.7796  4.7641  0.6280  18.553  2.1010 21.749  1.4437 -3.195818      2.549215  
1 1 1 15  7  14 o 30.104  1.4662 9.2332  0.6234  8.9963  1.2031  9.4881  1.2939  29.717  2.0243 30.491  2.1217 -0.7739792     2.932451  
1 1 1 15  7  15 o 33.160  1.7369 11.524  0.7906  12.183  1.4206  10.697  1.7827  34.424  2.0634 31.896  2.7945 2.528412       3.473727  
1 1 1 15  7  16 o 18.770  1.5953 3.6813  0.4195  3.6818  0.9087  3.6810  0.7793  18.707  2.4290 18.833  2.0689 -0.1264534     3.190627  
1 1 1 15  7  17 o 6.6552  1.5008 0.4609  0.1592  0.4184  0.3093  0.5061  0.3281  6.3942  2.0966 6.9161  2.1481 -0.5218735     3.001689  
1 1 1 15  7  18 o 20.571  1.9665 4.8567  0.5667  5.7834  1.1794  3.9995  1.0909  22.622  2.6068 18.520  2.9451 4.102131       3.933082  
1 1 1 15  7  19 o 5.7848  1.5030 0.3215  0.1619  0.4853  0.3603  0.1877  0.2941  6.5892  2.2626 4.9804  1.9791 1.608777       3.006054  
1 1 1 15  8  0  o 59.719  1.5843 35.810  1.3356  34.058  2.7085  37.515  2.6349  58.269  2.3241 61.168  2.1539 -2.898567      3.168697  
1 1 1 15  8  1  o 70.954  1.4678 50.457  1.4697  50.918  3.0636  50.032  2.8250  71.259  2.1497 70.649  1.9993 0.6096115      2.935674  
1 1 1 15  8  2  o 26.557  1.2947 7.0702  0.4860  7.2374  0.9618  6.8995  0.9822  26.876  1.7894 26.239  1.8717 0.6372585      2.589434  
1 1 1 15  8  3  f 61.919  1.8868 38.495  1.6517  37.461  3.2431  39.568  3.3660  61.073  2.6551 62.765  2.6815 -1.691132      3.773582  
1 1 1 15  8  4  o 84.116  2.1613 70.620  2.0127  72.506  6.7213  69.813  2.8730  84.751  3.9653 83.480  1.7207 1.270988       4.322583  
1 1 1 15  8  5  o 78.352  1.6408 61.374  1.8013  64.663  3.9699  58.641  3.2976  80.247  2.4736 76.457  2.1565 3.789795       3.281646  
1 1 1 15  8  6  o 39.654  1.1687 15.731  0.6387  15.560  1.1257  15.956  1.4765  39.415  1.4280 39.893  1.8506 -0.4776917     2.337491  
1 1 1 15  8  7  o 102.438 2.2958 105.662 3.3152  102.633 6.2858  109.043 7.0149  100.921 3.1142 103.955 3.3740 -3.034981      4.591549  
1 1 1 15  8  8  o 91.963  2.1575 84.814  2.7882  77.806  5.1372  93.131  6.0977  87.864  2.9234 96.061  3.1738 -8.197411      4.315032  
1 1 1 15  8  9  o 28.161  1.3528 7.9633  0.5379  8.6999  1.1074  7.2675  1.0459  29.429  1.8814 26.893  1.9445 2.535755       2.705642  
1 1 1 15  8  10 f 18.516  1.2443 3.3576  0.2996  3.0868  0.4740  3.8230  0.8146  17.545  1.3508 19.488  2.0900 -1.942881      2.488522  
1 1 1 15  8  11 o 30.888  1.9971 9.9290  0.7992  8.7038  2.0021  10.743  1.3302  29.141  3.4352 32.634  2.0380 -3.492277      3.994269  
1 1 1 15  8  12 o 25.152  1.2968 6.3853  0.4605  5.8579  0.9000  6.9379  0.9432  24.084  1.8685 26.219  1.7986 -2.135721      2.593512  
1 1 1 15  8  13 o 40.183  1.9197 16.426  1.0542  15.633  1.8083  17.535  2.5278  39.172  2.3082 41.195  3.0681 -2.022884      3.839438  
1 1 1 15  8  14 o 31.711  1.4814 10.256  0.6644  10.146  1.3253  10.367  1.3322  31.539  2.1011 31.884  2.0891 -0.3450451     2.962900  
1 1 1 15  8  15 o 37.463  1.8280 14.664  0.9683  14.868  1.9603  14.465  1.9137  37.712  2.5990 37.214  2.5711 0.4973869      3.655904  
1 1 1 15  8  16 o 7.8487  1.9095 0.6009  0.2504  0.4583  0.4302  0.7995  0.5990  6.9571  2.4639 8.7403  2.9178 -1.783143      3.818933  
1 1 1 15  8  17 o 13.157  1.7343 1.9069  0.3103  1.8795  0.5939  1.9368  0.6496  13.100  2.3523 13.214  2.5490 -0.1141968     3.468574  
1 1 1 15  8  18 o 17.323  1.5065 3.1097  0.3310  3.9841  0.9606  2.6502  0.5049  18.764  2.5596 15.881  1.5896 2.882827       3.013079  
1 1 1 15  8  19 o 10.866  2.8579 1.5987  0.5030  0.5376  0.7233  4.0219  1.6518  7.3347  3.0322 14.398  4.8452 -7.063654      5.715813  
1 1 1 15  9  0  o 81.659  1.7594 67.075  2.0240  63.642  4.1754  70.304  3.9283  79.610  2.6224 83.708  2.3464 -4.097847      3.518900  
1 1 1 15  9  1  o 123.632 2.9962 152.432 4.9270  165.208 12.636  144.267 8.0759  127.573 4.9526 119.692 3.3736 7.880432       5.992430  
1 1 1 15  9  2  o 129.108 3.3376 168.997 6.0889  179.226 12.339  159.032 12.021  132.995 4.6388 125.221 4.8000 7.774094       6.675209  
1 1 1 15  9  3  o 105.849 1.9940 110.365 2.5357  119.474 7.7080  105.899 3.7788  108.895 3.5392 102.803 1.8379 6.092026       3.987929  
1 1 1 15  9  4  o 74.858  1.6217 56.198  1.7156  53.083  3.3569  59.454  3.5090  72.736  2.3076 76.981  2.2791 -4.244629      3.243357  
1 1 1 15  9  5  o 47.675  1.1772 22.791  0.7928  21.598  1.5868  23.982  1.5845  46.424  1.7090 48.925  1.6193 -2.501038      2.354344  
1 1 1 15  9  6  o 76.009  1.6601 57.915  1.7815  62.294  3.7267  53.904  3.4129  78.754  2.3661 73.264  2.3292 5.489876       3.320159  
1 1 1 15  9  7  o 56.479  1.4390 32.067  1.1008  32.388  1.8897  31.618  2.6366  56.849  1.6620 56.109  2.3495 0.7397270      2.877943  
1 1 1 15  9  8  o 59.599  1.8026 35.729  1.5179  34.481  2.9369  37.064  3.1414  58.530  2.5089 60.669  2.5890 -2.139366      3.605195  
1 1 1 15  9  9  o 87.630  2.4885 78.818  3.0099  71.579  6.6408  84.819  5.5048  83.720  3.9661 91.540  3.0068 -7.820366      4.977022  
1 1 1 15  9  10 o 51.399  2.5376 24.146  1.3101  33.831  5.3753  21.025  1.7323  57.085  4.7081 45.712  1.8948 11.37311       5.075124  
1 1 1 15  9  11 o 8.8587  1.9850 0.7468  0.2718  0.3589  0.8340  0.9343  0.4031  8.2856  3.3185 9.4318  2.1791 -1.146162      3.969999  
1 1 1 15  9  12 o 33.889  1.3386 11.589  0.6315  11.393  1.1399  11.833  1.4158  33.604  1.6961 34.173  2.0715 -0.5692177     2.677244  
1 1 1 15  9  13 f 8.9467  1.4808 0.8432  0.1850  0.6638  0.3540  1.0396  0.3874  7.9474  2.1678 9.9461  2.0179 -1.998629      2.961605  
1 1 1 15  9  14 o 16.770  1.2876 3.0486  0.2667  2.1691  0.6672  3.6343  0.4444  14.540  2.2944 19.000  1.1694 -4.459413      2.575212  
1 1 1 15  9  15 o 16.038  1.4790 2.5809  0.3177  3.0405  0.8203  2.2904  0.5185  17.097  2.3988 14.978  1.7309 2.119081       2.958062  
1 1 1 15  9  16 o 18.318  1.8799 3.5336  0.4786  4.0945  1.1114  3.1095  0.8405  19.490  2.8512 17.147  2.4507 2.342836       3.759702  
1 1 1 15  9  17 o 6.3767  1.5263 0.3926  0.1544  0.5757  0.4078  0.2810  0.2486  7.3535  2.4074 5.4000  1.8769 1.953508       3.052605  
1 1 1 15  9  18 o 6.8983  1.4079 0.5279  0.1438  0.5550  0.3161  0.5054  0.2639  7.0466  2.0929 6.7501  1.8838 0.2964463      2.815801  
1 1 1 15  9  19 o 6.6760  1.8350 0.4141  0.2645  0.0635  0.6536  0.6525  0.4444  5.9987  2.6745 7.3534  2.5131 -1.354728      3.670009  
1 1 1 15  10 0  o 132.166 3.6293 176.971 6.6525  182.483 15.145  172.653 11.863  133.766 5.6612 130.566 4.5430 3.199646       7.258660  
1 1 1 15  10 1  o 37.823  1.1561 14.322  0.6179  14.654  1.2731  14.008  1.2006  38.248  1.6642 37.398  1.6052 0.8507500      2.312193  
1 1 1 15  10 2  o 105.980 1.9633 109.731 2.5496  123.224 7.6126  102.936 3.8335  110.612 3.4411 101.348 1.8913 9.264191       3.926611  
1 1 1 15  10 3  o 98.908  2.2319 98.502  3.1053  97.008  6.5664  99.843  5.8915  98.159  3.3448 99.657  2.9559 -1.497612      4.463720  
1 1 1 15  10 4  o 72.140  1.5447 52.128  1.5566  51.293  2.8404  53.140  3.4441  71.523  1.9857 72.757  2.3669 -1.234756      3.089484  
1 1 1 15  10 5  o 75.179  1.5381 56.765  1.6325  55.191  3.3421  58.269  3.1913  74.149  2.2537 76.209  2.0938 -2.059525      3.076182  
1 1 1 15  10 6  o 15.851  1.2614 2.5060  0.2616  2.5766  0.6824  2.4621  0.4242  16.023  2.1296 15.680  1.3527 0.3431101      2.522887  
1 1 1 15  10 7  o 8.7800  1.5457 0.7970  0.1912  0.9810  0.4151  0.6398  0.3545  9.6936  2.1921 7.8664  2.1797 1.827184       3.091396  
1 1 1 15  10 8  o 77.071  1.6646 59.888  1.8091  56.702  3.6979  62.939  3.5418  75.037  2.4641 79.105  2.2387 -4.067932      3.329147  
1 1 1 15  10 9  o 9.4549  1.5096 0.9326  0.1971  0.8123  0.3755  1.0654  0.4150  8.8093  2.1477 10.100  2.1219 -1.291179      3.019145  
1 1 1 15  10 10 o 13.329  1.3232 1.5639  0.2192  1.0076  0.3183  2.7947  0.7043  10.013  1.5896 16.645  2.1157 -6.631549      2.646312  
1 1 1 15  10 11 o 25.495  1.2692 6.5256  0.4541  6.8714  0.9932  6.2344  0.8365  26.103  1.9025 24.887  1.6806 1.216221       2.538449  
1 1 1 15  10 12 o 30.889  1.1225 9.6304  0.4882  9.8095  0.9326  9.4337  1.0244  31.206  1.4943 30.573  1.6754 0.6322575      2.244981  
1 1 1 15  10 13 o 15.918  1.1803 2.5693  0.2631  2.0667  0.5053  3.1151  0.5487  14.279  1.7695 17.557  1.5626 -3.277781      2.360655  
1 1 1 15  10 14 o 29.374  1.4424 8.8110  0.5762  8.9671  1.3781  8.6989  0.9901  29.491  2.3364 29.257  1.6922 0.2344112      2.884850  
1 1 1 15  10 15 o 14.662  1.0967 2.1983  0.2239  2.0799  0.4879  2.2987  0.4136  14.268  1.7100 15.056  1.3736 -0.7886829     2.193336  
1 1 1 15  10 16 o 20.859  2.0049 4.7122  0.5909  4.6242  1.1494  4.8052  1.2162  20.692  2.7774 21.027  2.8921 -0.3353672     4.009768  
1 1 1 15  10 17 o 5.9361  1.5459 0.3165  0.1695  0.2698  0.3103  0.3726  0.3735  5.5775  2.0781 6.2947  2.2891 -0.7172012     3.091701  
1 1 1 15  10 18 o 8.4062  1.7290 0.8185  0.2119  0.7752  0.5566  0.8452  0.3423  8.1589  2.8111 8.6536  2.0137 -0.4946804     3.457926  
1 1 1 15  10 19 o 6.7733  1.8765 0.3593  0.2930  -0.1877 0.5936  0.8922  0.5784  5.2623  2.4248 8.2843  2.8645 -3.021923      3.752971  
1 1 1 15  11 0  o 47.054  1.4046 22.213  0.9335  23.451  1.8643  20.971  1.8698  48.372  1.9270 45.736  2.0441 2.636051       2.809267  
1 1 1 15  11 1  o 46.315  1.1870 21.461  0.7766  22.761  1.6101  20.250  1.5003  47.667  1.6889 44.962  1.6683 2.704975       2.373974  
1 1 1 15  11 2  o 44.189  1.2332 19.498  0.7643  18.724  1.4060  20.420  1.6745  43.237  1.6259 45.142  1.8547 -1.904621      2.466480  
1 1 1 15  11 3  o 90.470  2.0990 82.476  2.6570  84.171  4.9380  80.500  5.7521  91.524  2.6976 89.416  3.2165 2.108612       4.197994  
1 1 1 15  11 4  o 33.308  1.1055 11.110  0.5101  11.079  0.9123  11.150  1.1570  33.262  1.3713 33.355  1.7344 -0.9263229E-01 2.211064  
1 1 1 15  11 5  o 40.715  1.0548 16.591  0.6058  16.245  1.1565  16.972  1.2722  40.273  1.4359 41.158  1.5455 -0.8853455     2.109600  
1 1 1 15  11 6  o 24.440  1.3280 5.9844  0.4584  5.8091  0.8839  6.1733  0.9523  24.070  1.8360 24.810  1.9193 -0.7398739     2.656020  
1 1 1 15  11 7  o 49.762  1.3613 24.535  0.9094  23.196  1.5091  26.564  2.2885  48.106  1.5685 51.419  2.2254 -3.312328      2.722613  
1 1 1 15  11 8  o 23.651  1.1906 5.5891  0.3938  5.3331  0.7157  5.9024  0.8757  23.058  1.5520 24.245  1.8060 -1.186495      2.381199  
1 1 1 15  11 9  o 64.196  2.0256 41.711  1.8364  38.503  3.6074  45.038  3.7407  61.664  2.9250 66.727  2.8030 -5.062519      4.051255  
1 1 1 15  11 10 o 46.823  1.8761 21.475  1.2024  28.691  2.9905  16.622  2.0109  53.132  2.8142 40.514  2.4817 12.61799       3.752137  
1 1 1 15  11 11 o 28.760  1.4789 8.3646  0.6011  8.3941  1.2305  8.3364  1.1750  28.803  2.1361 28.718  2.0458 0.8536720E-01  2.957745  
1 1 1 15  11 12 o 25.362  1.2935 6.6935  0.4312  7.4778  0.7397  5.5973  1.0337  27.260  1.3568 23.465  2.2027 3.795090       2.587051  
1 1 1 15  11 13 o 13.425  1.4510 1.8030  0.2706  1.4790  0.4727  2.2370  0.6331  12.053  1.9610 14.798  2.1393 -2.745002      2.902056  
1 1 1 15  11 14 o 9.0338  1.6830 0.8308  0.2146  1.2755  0.5339  0.5320  0.3588  10.877  2.5042 7.1903  2.2491 3.687048       3.365900  
1 1 1 15  11 15 o 10.078  1.5520 1.1038  0.2191  0.7691  0.4699  1.3963  0.4105  8.4854  2.5578 11.672  1.7586 -3.186220      3.104069  
1 1 1 15  11 16 o 13.683  1.3146 1.9456  0.2539  2.0954  0.5114  1.7979  0.5043  14.223  1.7979 13.143  1.9184 1.079686       2.629173  
1 1 1 15  11 17 o 6.2658  1.4516 0.4055  0.1503  0.5058  0.3065  0.3090  0.2949  6.8273  2.0676 5.7042  2.0381 1.123078       2.903238  
1 1 1 15  11 18 o 11.645  1.8925 1.6355  0.3031  1.6057  0.6636  1.6606  0.5579  11.366  2.9073 11.925  2.4236 -0.5586729     3.784956  
1 1 1 15  11 19 o 11.016  4.1097 2.2129  1.2144  2.2129  1.2144  ?       ?       11.016  4.1097 ?       ?      ?              ?         
1 1 1 15  12 0  o 29.881  1.2908 8.9237  0.5441  8.3233  1.0326  9.5926  1.1504  28.822  1.7913 30.940  1.8590 -2.117472      2.581616  
1 1 1 15  12 1  o 63.922  2.0621 40.968  1.7612  41.630  4.3895  40.525  2.9415  64.289  3.4139 63.554  2.3142 0.7353249      4.124290  
1 1 1 15  12 2  o 35.813  1.2122 12.844  0.6132  12.634  1.1861  13.069  1.2695  35.512  1.6700 36.114  1.7576 -0.6023979     2.424473  
1 1 1 15  12 3  f 122.597 2.0461 149.002 3.1986  159.793 8.8404  142.884 5.0121  125.850 3.5123 119.344 2.0999 6.506088       4.092137  
1 1 1 15  12 4  o 53.660  1.5198 28.901  1.1272  28.852  2.5691  28.939  2.0085  53.596  2.3967 53.723  1.8693 -0.1273880     3.039512  
1 1 1 15  12 5  o 85.869  1.9406 74.828  2.3135  67.642  5.0042  81.007  4.3027  81.940  3.0536 89.798  2.3958 -7.858009      3.881255  
1 1 1 15  12 6  o 39.223  1.1292 15.405  0.5950  15.354  1.0037  15.479  1.4612  39.157  1.2816 39.288  1.8596 -0.1309013     2.258431  
1 1 1 15  12 7  f 25.565  1.4574 6.5608  0.5254  7.3475  1.0909  5.8297  1.0138  27.045  2.0167 24.086  2.1045 2.959579       2.914804  
1 1 1 15  12 8  o 31.612  1.3307 10.059  0.5934  9.4916  1.2073  10.606  1.1669  30.728  1.9645 32.496  1.7955 -1.768444      2.661416  
1 1 1 15  12 9  o 57.890  2.0030 34.003  1.6320  29.355  3.1744  38.922  3.3589  53.781  2.9512 61.999  2.7088 -8.218536      4.005942  
1 1 1 15  12 10 o 44.358  2.0840 0.0000  0.0000  ?       ?       19.861  1.8488  ?       ?      44.358  2.0840 ?              ?         
1 1 1 15  12 11 o 40.186  2.0914 16.609  1.1831  15.267  2.4109  17.903  2.3231  38.527  3.1289 41.845  2.7758 -3.318573      4.182713  
1 1 1 15  12 12 o 40.100  1.6401 16.543  0.8884  17.371  1.5432  15.419  2.0938  41.426  1.8626 38.773  2.7001 2.653217       3.280162  
1 1 1 15  12 13 o 6.6206  1.4809 0.4239  0.1596  0.6208  0.3404  0.2502  0.3004  7.6851  2.1379 5.5561  2.0497 2.128921       2.961718  
1 1 1 15  12 14 o 16.308  1.1925 2.7137  0.2674  2.6773  0.6155  2.7417  0.4728  16.170  1.9031 16.446  1.4375 -0.2760315     2.384974  
1 1 1 15  12 15 o 24.943  1.5015 6.4656  0.5287  5.9090  1.0337  7.0485  1.0823  23.824  2.1694 26.063  2.0764 -2.239037      3.002913  
1 1 1 15  12 16 o 12.374  1.4604 1.6311  0.2457  1.5691  0.5362  1.6834  0.4535  11.998  2.3172 12.750  1.7783 -0.7520819     2.920886  
1 1 1 15  12 17 o 8.8490  1.5126 0.8840  0.1855  0.7752  0.4291  0.9667  0.3267  8.2666  2.4340 9.4315  1.7965 -1.164951      3.025167  
1 1 1 15  12 18 o 8.4871  1.9921 0.8292  0.2780  0.4752  0.4759  1.3265  0.6686  6.8030  2.5655 10.171  3.0482 -3.368275      3.984189  
1 1 1 15  12 19 o 9.1101  3.2931 1.2754  0.7719  1.2754  0.7719  ?       ?       9.1101  3.2931 ?       ?      ?              ?         
1 1 1 15  13 0  o 24.356  1.2696 5.9449  0.4372  5.9629  0.8656  5.9266  0.8834  24.394  1.7743 24.318  1.8164 0.7556534E-01  2.539185  
1 1 1 15  13 1  o 22.226  1.4207 4.8885  0.4395  6.3523  0.9942  3.7288  0.7877  25.170  1.9750 19.282  2.0426 5.887596       2.841307  
1 1 1 15  13 2  o 26.636  1.4273 7.0772  0.5283  6.7697  0.9413  7.4705  1.2041  25.988  1.8110 27.284  2.2066 -1.296173      2.854630  
1 1 1 15  13 3  f 84.829  2.3610 72.545  2.8233  73.072  5.9331  72.067  5.3863  85.090  3.4864 84.567  3.1846 0.5229874      4.721930  
1 1 1 15  13 4  o 75.933  1.7350 57.707  1.8514  61.497  4.0279  54.483  3.4264  78.213  2.5750 73.654  2.3260 4.559158       3.469991  
1 1 1 15  13 5  o 66.225  1.1977 43.922  1.1197  43.021  2.1512  44.901  2.3351  65.522  1.6416 66.928  1.7445 -1.406700      2.395421  
1 1 1 15  13 6  o 41.448  1.0965 17.223  0.6424  17.486  1.2703  16.954  1.2998  41.769  1.5206 41.126  1.5803 0.6432343      2.193093  
1 1 1 15  13 7  o 48.534  1.5387 23.837  1.0110  24.565  1.7475  22.839  2.3990  49.466  1.7664 47.601  2.5199 1.865402       3.077345  
1 1 1 15  13 8  o 53.523  1.4967 28.815  1.1299  29.167  2.3681  28.495  2.1608  53.822  2.2000 53.225  2.0298 0.5971794      2.993355  
1 1 1 15  13 9  o 16.310  1.4020 2.6814  0.3233  2.7202  0.6423  2.6420  0.6510  16.431  1.9544 16.189  2.0107 0.2417316      2.804078  
1 1 1 15  13 10 o 23.696  1.2507 4.7063  0.3537  2.7125  0.4956  9.6779  1.2358  16.426  1.5086 30.966  1.9954 -14.53957      2.501500  
1 1 1 15  13 11 o 16.937  1.3479 2.9069  0.3221  2.7007  0.6475  3.1110  0.6410  16.330  1.9825 17.544  1.8269 -1.213301      2.695889  
1 1 1 15  13 12 o 43.623  2.6126 20.083  1.6033  19.500  3.3625  20.616  3.0646  42.875  3.9213 44.371  3.4534 -1.495758      5.225170  
1 1 1 15  13 13 o 22.489  1.6940 5.1972  0.5360  4.4306  1.0281  6.0321  1.1196  20.736  2.4790 24.242  2.3093 -3.506516      3.387974  
1 1 1 15  13 14 o 22.258  1.2267 5.0762  0.3837  4.6578  0.7908  5.4706  0.7452  21.331  1.8536 23.184  1.6072 -1.852873      2.453360  
1 1 1 15  13 15 o 19.128  1.2966 3.7941  0.3361  3.6347  0.7928  3.9114  0.5835  18.679  2.1223 19.577  1.4902 -0.8979588     2.593230  
1 1 1 15  13 16 o 7.3041  1.3290 0.5776  0.1405  0.4316  0.2790  0.7257  0.2829  6.3976  1.9798 8.2106  1.7734 -1.813064      2.657904  
1 1 1 15  13 17 o 24.897  2.2015 7.4515  0.7128  6.7108  1.7314  7.9698  1.2117  22.875  3.7844 26.918  2.2506 -4.043060      4.403067  
1 1 1 15  13 18 o 8.7049  2.1686 0.9759  0.3328  0.9512  0.6750  0.9998  0.6566  8.6160  3.0829 8.7937  3.0508 -0.1776657     4.337259  
1 1 1 15  14 0  o 59.032  1.5152 34.903  1.2611  36.313  2.6706  33.642  2.3894  60.152  2.2199 57.912  2.0629 2.239998       3.030425  
1 1 1 15  14 1  o 49.897  1.2583 24.956  0.8878  24.518  1.7711  25.396  1.7802  49.457  1.7906 50.337  1.7683 -0.8794441     2.516529  
1 1 1 15  14 2  o 26.761  1.3421 7.1679  0.5067  7.9730  1.0601  6.4308  0.9705  28.198  1.8797 25.323  1.9162 2.874897       2.684236  
1 1 1 15  14 3  o 33.055  1.3202 10.905  0.6145  9.8266  1.1474  12.149  1.3232  31.305  1.8326 34.805  1.9008 -3.499954      2.640332  
1 1 1 15  14 4  o 49.275  1.2515 24.459  0.8632  26.005  1.6346  22.728  1.8291  50.944  1.6043 47.605  1.9212 3.339203       2.502945  
1 1 1 15  14 5  o 46.694  1.4919 22.034  0.9700  23.510  1.8069  20.323  2.0942  48.413  1.8661 44.974  2.3283 3.438923       2.983817  
1 1 1 15  14 6  o 9.9495  1.4408 1.0050  0.1890  0.8706  0.3165  1.2043  0.4694  9.1584  1.7918 10.741  2.2568 -1.582220      2.881635  
1 1 1 15  14 7  o 39.507  1.1180 15.659  0.6244  14.934  1.2296  16.406  1.2685  38.577  1.5937 40.437  1.5684 -1.859428      2.236077  
1 1 1 15  14 8  o 69.027  2.3227 48.498  2.2571  48.681  4.2873  48.295  4.7666  69.231  3.0964 68.823  3.4630 0.4085541      4.645413  
1 1 1 15  14 9  o 31.376  1.3536 9.9491  0.5961  10.367  1.1315  9.4833  1.2598  32.094  1.7628 30.659  2.0546 1.434507       2.707154  
1 1 1 15  14 10 o 47.431  3.1415 24.914  1.8071  19.218  4.7502  28.411  2.9168  42.093  5.6424 52.769  2.7637 -10.67585      6.282911  
1 1 1 15  14 11 o 30.940  1.2556 9.6830  0.5488  9.2886  1.1065  10.071  1.0889  30.305  1.8255 31.575  1.7244 -1.269636      2.511150  
1 1 1 15  14 12 o 24.713  1.4038 6.2308  0.4890  6.4985  0.9507  5.9474  1.0068  25.283  1.8801 24.142  2.0850 1.141190       2.807547  
1 1 1 15  14 13 o 28.029  1.5981 8.0456  0.6297  7.2355  1.1608  9.0060  1.3762  26.522  2.1883 29.535  2.3297 -3.012764      3.196275  
1 1 1 15  14 14 o 31.068  1.7001 10.005  0.7321  10.675  1.6840  9.4893  1.2951  31.847  2.6439 30.289  2.1379 1.557785       3.400122  
1 1 1 15  14 15 o 14.025  0.9220 1.9329  0.1770  2.7359  0.4349  1.3814  0.2986  16.394  1.3263 11.656  1.2810 4.737852       1.843951  
1 1 1 15  14 16 f 10.835  1.4781 1.1921  0.2008  1.7498  0.5760  0.8937  0.3082  12.554  2.3805 9.1156  1.7529 3.438635       2.956270  
1 1 1 15  14 17 o 15.261  1.2223 2.4097  0.2565  1.7236  0.4402  3.3682  0.6150  12.728  1.7291 17.793  1.7280 -5.065464      2.444563  
1 1 1 15  14 18 o 6.3850  1.7934 0.3821  0.2443  0.2506  0.5636  0.4827  0.4310  6.1593  2.6178 6.6107  2.4520 -0.4513893     3.586788  
1 1 1 15  15 0  o 62.346  1.4851 39.012  1.3085  39.518  2.5740  38.489  2.6612  62.762  2.0506 61.930  2.1486 0.8322487      2.970124  
1 1 1 15  15 1  o 39.121  1.0754 15.387  0.5920  16.889  1.1707  13.850  1.1976  41.063  1.4255 37.178  1.6106 3.884636       2.150801  
1 1 1 15  15 2  o 20.875  1.4227 4.3720  0.4195  4.0363  0.8230  4.7211  0.8554  20.057  2.0517 21.694  1.9716 -1.637556      2.845453  
1 1 1 15  15 3  o 98.993  2.7318 98.575  3.7989  108.040 8.3243  90.628  6.9881  103.289 4.0296 94.697  3.6897 8.592545       5.463666  
1 1 1 15  15 4  o 73.918  1.4811 54.995  1.4718  55.696  2.4994  53.991  3.5799  74.541  1.6765 73.294  2.4421 1.247566       2.962206  
1 1 1 15  15 5  o 39.751  1.3708 15.996  0.7550  17.125  1.3890  14.652  1.6540  41.320  1.6808 38.182  2.1660 3.138046       2.741663  
1 1 1 15  15 6  o 10.756  1.4142 1.1608  0.2068  0.7310  0.3615  1.7357  0.4834  8.3658  2.1492 13.146  1.8388 -4.779963      2.828475  
1 1 1 15  15 7  o 54.183  1.5270 29.595  1.1612  30.152  2.1830  28.963  2.4807  54.755  1.9934 53.611  2.3136 1.143780       3.053950  
1 1 1 15  15 8  o 14.465  1.3364 2.0490  0.2664  1.5240  0.4566  2.7843  0.6396  12.303  1.8557 16.626  1.9236 -4.322139      2.672833  
1 1 1 15  15 9  o 35.263  1.5498 12.568  0.7727  12.828  1.5678  12.315  1.5237  35.621  2.2007 34.904  2.1827 0.7169266      3.099561  
1 1 1 15  15 10 o 17.117  1.1732 2.8833  0.2726  2.5372  0.4532  3.4052  0.6837  15.879  1.4271 18.356  1.8624 -2.476592      2.346320  
1 1 1 15  15 11 o 14.869  1.2980 2.2294  0.2700  2.3318  0.5976  2.1451  0.4926  15.166  1.9702 14.572  1.6903 0.5935831      2.595925  
1 1 1 15  15 12 o 13.594  1.6265 1.9581  0.2945  1.6627  0.6527  2.2010  0.5366  12.463  2.6949 14.726  1.8219 -2.263072      3.252996  
1 1 1 15  15 13 o 21.466  1.3233 4.7120  0.3979  4.6967  0.7375  4.7299  0.8643  21.466  1.7178 21.466  2.0133 -0.5722046E-05 2.646529  
1 1 1 15  15 14 f 20.876  1.2962 4.4895  0.3655  4.4262  0.8780  4.5347  0.6261  20.651  2.1259 21.101  1.4836 -0.4501648     2.592430  
1 1 1 15  15 15 o 10.873  1.4251 1.2573  0.2079  1.2481  0.4821  1.2643  0.3656  10.669  2.3238 11.077  1.6501 -0.4086857     2.850102  
1 1 1 15  15 16 o 19.358  1.6819 4.0854  0.4578  4.1102  0.8668  4.0576  0.9701  19.524  2.2199 19.193  2.5272 0.3305454      3.363753  
1 1 1 15  15 17 o 16.856  2.4180 3.7121  0.5242  3.3459  1.3326  3.9496  0.8641  14.977  4.2508 18.734  2.3062 -3.756672      4.836045  
1 1 1 15  15 18 o 6.8089  2.6270 0.5129  0.5079  0.5129  0.5079  ?       ?       6.8089  2.6270 ?       ?      ?              ?         
1 1 1 15  16 0  o 57.913  1.5315 33.603  1.2459  34.581  2.6939  32.763  2.3178  58.682  2.2954 57.145  2.0280 1.536774       3.062962  
1 1 1 15  16 1  o 53.293  1.4174 28.502  1.0507  28.594  1.9041  28.389  2.3443  53.406  1.7826 53.179  2.2041 0.2269325      2.834785  
1 1 1 15  16 2  o 95.933  2.3481 92.816  2.9881  92.779  4.9600  92.871  7.5163  96.072  2.5814 95.794  3.9231 0.2776184      4.696226  
1 1 1 15  16 3  o 59.546  1.2286 35.717  1.0192  37.372  1.8856  33.771  2.2182  61.070  1.5438 58.021  1.9116 3.048447       2.457107  
1 1 1 15  16 4  o 39.847  1.3016 16.316  0.6723  17.644  1.1174  14.310  1.6880  41.966  1.3313 37.729  2.2370 4.236988       2.603210  
1 1 1 15  16 5  o 13.452  1.5474 1.8160  0.2935  1.9188  0.6234  1.7246  0.5544  13.808  2.2576 13.096  2.1168 0.7122030      3.094717  
1 1 1 15  16 6  o 41.306  1.2444 17.172  0.7158  17.509  1.3091  16.766  1.5793  41.772  1.5670 40.840  1.9335 0.9324112      2.488763  
1 1 1 15  16 7  o 39.087  1.6895 15.433  0.9330  16.390  1.8871  14.498  1.8455  40.292  2.3418 37.881  2.4359 2.411346       3.379030  
1 1 1 15  16 8  o 47.800  1.5805 23.244  1.0573  25.623  2.0398  20.684  2.1951  50.401  2.0236 45.199  2.4283 5.202236       3.160916  
1 1 1 15  16 9  o 44.073  1.7996 19.856  1.0705  20.377  1.8403  19.132  2.5592  44.896  2.0496 43.250  2.9586 1.646004       3.599171  
1 1 1 15  16 10 o 36.284  1.7680 12.905  0.8222  11.393  1.2703  15.681  2.3306  33.551  1.8931 39.017  2.9866 -5.465740      3.536021  
1 1 1 15  16 11 o 28.569  1.5420 8.3296  0.6069  8.3228  1.3950  8.3349  1.0743  28.483  2.4487 28.654  1.8747 -0.1705570     3.083937  
1 1 1 15  16 12 o 6.0132  1.5918 0.2720  0.1760  0.1522  0.4814  0.3411  0.2775  6.0844  2.4883 5.9420  1.9860 0.1424637      3.183694  
1 1 1 15  16 13 o 10.895  1.6269 1.1647  0.2174  0.8805  0.3245  1.7414  0.6585  9.1225  1.8431 12.668  2.6814 -3.545233      3.253743  
1 1 1 15  16 14 o 18.829  1.3567 3.6600  0.3571  3.7171  0.7856  3.6125  0.6546  18.911  2.0772 18.747  1.7458 0.1632996      2.713371  
1 1 1 15  16 15 o 20.174  1.3000 4.2228  0.3642  4.2960  0.8205  4.1644  0.6550  20.250  2.0259 20.099  1.6295 0.1505966      2.599944  
1 1 1 15  16 16 o 12.627  1.6126 1.7716  0.2724  1.7560  0.6312  1.7835  0.4792  12.300  2.6420 12.953  1.8498 -0.6525612     3.225149  
1 1 1 15  16 17 o 12.351  1.5924 1.7522  0.2579  1.6702  0.6174  1.8110  0.4428  11.717  2.6899 12.986  1.7050 -1.269514      3.184701  
1 1 1 15  16 18 o 7.1315  2.3856 0.6321  0.4004  0.6321  0.4004  ?       ?       7.1315  2.3856 ?       ?      ?              ?         
1 1 1 15  17 0  o 21.360  1.3069 4.5533  0.3931  4.0722  0.7350  5.1066  0.8451  20.153  1.8235 22.566  1.8725 -2.413370      2.613714  
1 1 1 15  17 1  o 51.327  1.4811 26.451  1.0732  26.114  2.2113  26.769  2.0852  51.003  2.1679 51.652  2.0185 -0.6489182     2.962109  
1 1 1 15  17 2  o 54.720  1.5673 30.347  1.1540  31.613  1.9828  28.584  2.7606  56.143  1.7658 53.297  2.5898 2.846455       3.134528  
1 1 1 15  17 3  o 97.770  2.4171 96.358  3.2873  101.100 7.4487  92.612  5.8840  99.795  3.7320 95.744  3.0728 4.050339       4.834222  
1 1 1 15  17 4  o 34.322  1.4289 11.959  0.6645  12.589  1.1594  11.112  1.5566  35.422  1.6365 33.221  2.3428 2.200802       2.857755  
1 1 1 15  17 5  o 73.524  2.1346 54.236  2.1258  51.818  3.5903  57.747  5.2117  71.675  2.5046 75.372  3.4573 -3.697403      4.269200  
1 1 1 15  17 6  f 5.0674  1.4433 0.0392  0.1696  0.2619  0.2753  -0.3181 0.4417  5.5263  1.9695 4.6084  2.1102 0.9178438      2.886539  
1 1 1 15  17 7  o 21.204  1.3137 4.5427  0.3913  4.2752  0.8187  4.7877  0.7496  20.594  1.9877 21.815  1.7181 -1.221601      2.627383  
1 1 1 15  17 8  o 36.164  1.5239 13.183  0.7479  12.996  1.2786  13.446  1.8017  35.918  1.7799 36.411  2.4742 -0.4923210     3.047864  
1 1 1 15  17 9  o 19.704  1.2278 3.8937  0.3385  3.6336  0.6132  4.2141  0.7556  18.986  1.6147 20.421  1.8499 -1.434862      2.455532  
1 1 1 15  17 10 o 34.753  1.3631 12.147  0.6330  11.781  1.0515  12.701  1.5902  34.181  1.5381 35.324  2.2509 -1.143200      2.726225  
1 1 1 15  17 11 o 18.167  1.4224 3.3925  0.3560  3.1083  0.7924  3.6243  0.6465  17.424  2.2740 18.911  1.7094 -1.487005      2.844841  
1 1 1 15  17 12 o 14.002  1.4415 2.0117  0.2854  2.0301  0.5662  1.9930  0.5754  14.071  2.0120 13.932  2.0650 0.1384230      2.883067  
1 1 1 15  17 13 f 14.952  1.5479 2.3224  0.3263  2.1514  0.6589  2.4901  0.6465  14.381  2.2907 15.524  2.0824 -1.142774      3.095762  
1 1 1 15  17 14 o 27.387  1.8610 8.0283  0.7164  8.0769  1.5291  7.9854  1.3479  27.349  2.7954 27.425  2.4574 -0.7591438E-01 3.721965  
1 1 1 15  17 15 o 15.558  1.8379 2.8700  0.3592  1.7117  0.8015  3.8105  0.6508  11.985  3.2585 19.131  1.7010 -7.145797      3.675717  
1 1 1 15  17 16 o 6.2598  1.5310 0.3997  0.1597  0.4901  0.3907  0.3372  0.2700  6.7884  2.3535 5.7312  1.9590 1.057153       3.062100  
1 1 1 15  17 17 o 9.6862  3.6995 1.3872  1.0000  1.3872  1.0000  ?       ?       9.6862  3.6995 ?       ?      ?              ?         
1 1 1 15  18 0  o 50.223  1.3681 25.350  0.9699  26.864  1.9267  23.815  1.9532  51.742  1.8619 48.704  2.0052 3.037868       2.736296  
1 1 1 15  18 1  o 110.688 2.7768 124.660 4.2693  123.268 9.5374  125.788 7.7291  109.931 4.3379 111.444 3.4677 -1.513428      5.553571  
1 1 1 15  18 2  f 7.8331  1.4497 0.6416  0.1642  0.7553  0.3111  0.5146  0.3475  8.5058  1.8790 7.1603  2.2082 1.345521       2.899445  
1 1 1 15  18 3  o 8.0568  1.7254 0.6430  0.2096  0.5104  0.3654  0.8213  0.4913  7.1775  2.2738 8.9360  2.5958 -1.758462      3.450833  
1 1 1 15  18 4  o 32.546  1.3662 10.707  0.6235  11.722  1.2075  9.6231  1.2890  34.164  1.7673 30.928  2.0839 3.235510       2.732345  
1 1 1 15  18 5  o 22.439  1.5986 5.0424  0.4981  4.7919  0.8843  5.3654  1.1404  21.822  2.0262 23.056  2.4731 -1.233824      3.197161  
1 1 1 15  18 6  o 25.285  1.4435 6.4801  0.5003  6.6939  0.8853  6.2023  1.1503  25.797  1.7159 24.773  2.3217 1.024891       2.886934  
1 1 1 15  18 7  o 26.616  1.3496 7.0532  0.4946  7.8076  1.1751  6.5049  0.8540  27.806  2.1131 25.426  1.6794 2.380102       2.699172  
1 1 1 15  18 8  o 14.886  1.1300 2.2630  0.2295  2.4606  0.4110  2.0133  0.5195  15.649  1.3133 14.124  1.8393 1.525607       2.260006  
1 1 1 15  18 9  o 35.679  1.4488 12.831  0.7248  11.862  1.3221  14.007  1.6042  34.225  1.9315 37.133  2.1600 -2.908684      2.897612  
1 1 1 15  18 10 o 7.4136  1.2693 0.5885  0.1358  0.7634  0.2286  0.3325  0.3347  8.7054  1.3130 6.1217  2.1728 2.583631       2.538697  
1 1 1 15  18 11 o 34.022  1.5574 11.844  0.7438  14.094  1.5603  9.7949  1.4215  37.144  2.1004 30.900  2.3001 6.243351       3.114836  
1 1 1 15  18 12 o 14.481  1.7139 2.2000  0.3398  2.3253  0.7497  2.0961  0.6216  14.709  2.6448 14.253  2.1805 0.4562922      3.427751  
1 1 1 15  18 13 o 15.170  1.7539 2.4713  0.3315  2.4041  0.8700  2.5127  0.5356  14.687  3.0622 15.653  1.7109 -0.9658785     3.507747  
1 1 1 15  18 14 o 8.3807  1.4748 0.7575  0.1744  0.9393  0.3777  0.6017  0.3239  9.2990  2.0827 7.4624  2.0886 1.836616       2.949551  
1 1 1 15  18 15 o 13.343  1.3035 1.8829  0.2402  1.8145  0.5394  1.9377  0.4330  13.035  2.0692 13.650  1.5860 -0.6156540     2.607085  
1 1 1 15  18 16 o 9.9001  1.7407 1.1577  0.2430  1.2303  0.4693  1.0798  0.5041  10.296  2.3326 9.5040  2.5845 0.7920647      3.481479  
1 1 1 15  18 17 o 5.0061  2.1505 0.0887  0.3876  0.0887  0.3876  ?       ?       5.0061  2.1505 ?       ?      ?              ?         
1 1 1 15  19 0  o 82.015  2.5180 68.448  2.8590  69.554  5.1439  67.065  6.4363  82.913  3.1020 81.117  3.9673 1.796646       5.036044  
1 1 1 15  19 1  o 8.8789  1.5927 0.8137  0.2052  1.1436  0.4360  0.5203  0.3876  10.472  2.1556 7.2859  2.3454 3.185938       3.185476  
1 1 1 15  19 2  o 55.861  1.3697 31.411  1.0417  31.676  1.8038  31.050  2.4657  56.184  1.6053 55.538  2.2198 0.6455231      2.739445  
1 1 1 15  19 3  o 78.479  2.3862 62.629  2.5998  63.115  4.6974  62.026  5.8218  78.958  2.9746 78.001  3.7319 0.9572372      4.772363  
1 1 1 15  19 4  o 37.286  1.5998 14.128  0.8305  12.701  1.7728  15.387  1.5625  35.467  2.4992 39.105  1.9978 -3.638100      3.199595  
1 1 1 15  19 5  o 31.013  1.4355 9.7628  0.6233  10.939  1.2161  8.5264  1.2788  32.964  1.8446 29.063  2.2001 3.901327       2.871089  
1 1 1 15  19 6  f 24.343  1.5168 5.9666  0.5179  5.7491  0.9548  6.2246  1.1320  23.875  1.9996 24.811  2.2813 -0.9358406     3.033568  
1 1 1 15  19 7  o 25.793  1.2787 6.7319  0.4573  6.9245  0.8293  6.4950  1.0194  26.231  1.5808 25.355  2.0102 0.8759079      2.557299  
1 1 1 15  19 8  o 30.686  1.2174 9.5806  0.5151  10.133  0.9324  8.8986  1.1512  31.722  1.4697 29.650  1.9412 2.071562       2.434803  
1 1 1 15  19 9  o 6.1561  1.3332 0.3720  0.1195  0.4156  0.1791  0.2844  0.3595  6.2993  1.4503 6.0129  2.2375 0.2863545      2.666425  
1 1 1 15  19 10 o 36.902  1.4603 13.975  0.7480  14.810  1.3786  12.983  1.6354  38.200  1.8044 35.604  2.2966 2.595352       2.920643  
1 1 1 15  19 11 o 17.240  1.2505 3.0961  0.2922  3.5228  0.5295  2.5709  0.6519  18.653  1.4193 15.828  2.0593 2.825678       2.500976  
1 1 1 15  19 12 o 27.784  1.4226 7.9505  0.5590  7.9230  1.1164  7.9780  1.1195  27.736  2.0125 27.832  2.0112 -0.9651375E-01 2.845197  
1 1 1 15  19 13 o 5.4724  1.3795 0.2662  0.1366  0.3415  0.2698  0.1890  0.2767  5.8714  1.9582 5.0734  1.9436 0.7979684      2.759022  
1 1 1 15  19 14 o 10.776  1.4715 1.2844  0.2154  0.8563  0.4468  1.6829  0.4160  8.7882  2.4507 12.764  1.6294 -3.976180      2.942972  
1 1 1 15  19 15 o 6.7646  1.4097 0.4997  0.1421  0.4386  0.3583  0.5398  0.2356  6.5035  2.2539 7.0257  1.6939 -0.5222178     2.819418  
1 1 1 15  19 16 o 8.8473  1.5397 0.9064  0.1911  0.8844  0.3639  0.9307  0.4024  8.7696  2.0993 8.9249  2.2528 -0.1552916     3.079350  
1 1 1 15  19 17 o 13.344  3.5089 2.6907  0.9490  2.6907  0.9490  ?       ?       13.344  3.5089 ?       ?      ?              ?         
1 1 1 15  20 0  o 52.994  1.4066 28.668  1.0247  32.047  1.8893  24.663  2.2393  56.501  1.6719 49.487  2.2625 7.014206       2.813196  
1 1 1 15  20 1  o 85.841  2.6870 75.709  3.1793  79.715  5.7436  70.743  7.1212  88.635  3.2400 83.047  4.2875 5.587151       5.374016  
1 1 1 15  20 2  o 32.075  1.4115 10.352  0.6341  10.401  1.1759  10.295  1.3761  32.173  1.8274 31.978  2.1517 0.1944351      2.822973  
1 1 1 15  20 3  o 50.975  1.5338 26.229  1.1031  27.401  2.1608  25.007  2.2534  52.158  2.0714 49.793  2.2627 2.364590       3.067669  
1 1 1 15  20 4  o 14.002  1.4802 2.0177  0.2831  2.3563  0.5679  1.6813  0.5644  15.298  1.8563 12.706  2.3062 2.591946       2.960450  
1 1 1 15  20 5  o 25.348  1.4055 6.4798  0.5038  6.4003  1.0053  6.5596  1.0100  25.192  1.9952 25.505  1.9800 -0.3133469     2.810944  
1 1 1 15  20 6  f 10.785  1.1766 1.1662  0.1776  1.2290  0.3937  1.1147  0.3234  11.043  1.7826 10.527  1.5361 0.5158720      2.353139  
1 1 1 15  20 7  f 66.687  2.8059 46.754  2.5456  47.489  4.4302  45.762  5.9838  67.803  3.2670 65.570  4.5629 2.232368       5.611900  
1 1 1 15  20 8  o 8.1977  1.4448 0.7074  0.1666  0.6853  0.3165  0.7320  0.3519  8.0646  1.9754 8.3308  2.1088 -0.2661715     2.889511  
1 1 1 15  20 9  o 52.474  2.0939 28.853  1.4466  29.692  2.4115  27.594  3.6156  53.872  2.2382 51.076  3.5395 2.796616       4.187738  
1 1 1 15  20 10 o 26.950  1.4089 7.3545  0.5032  7.1406  0.8275  7.6865  1.2839  26.558  1.5580 27.342  2.3478 -0.7844296     2.817725  
1 1 1 15  20 11 o 17.699  1.3810 3.2193  0.3368  3.2648  0.5992  3.1608  0.7689  17.901  1.6735 17.497  2.1972 0.4038754      2.761971  
1 1 1 15  20 12 o 11.510  1.3008 1.3638  0.2116  1.3924  0.4169  1.3343  0.4295  11.641  1.7905 11.379  1.8874 0.2621374      2.601611  
1 1 1 15  20 13 o 25.243  1.6921 6.7893  0.5967  6.5917  1.2924  6.9588  1.1084  24.758  2.6101 25.727  2.1541 -0.9691963     3.384174  
1 1 1 15  20 14 o 12.315  1.3408 1.6254  0.2259  1.4098  0.4555  1.8375  0.4483  11.358  2.0831 13.272  1.6888 -1.914470      2.681688  
1 1 1 15  20 15 o 12.126  1.5431 1.6414  0.2577  1.7048  0.4983  1.5735  0.5338  12.539  1.9868 11.713  2.3617 0.8263235      3.086257  
1 1 1 15  20 16 o 12.712  2.3091 2.2085  0.4174  1.8625  0.7802  2.6065  0.8976  11.625  3.2376 13.799  3.2934 -2.174570      4.618277  
1 1 1 15  21 0  o 65.310  2.1567 43.316  1.9785  43.825  3.7252  42.740  4.2194  65.784  2.8314 64.836  3.2540 0.9488144      4.313342  
1 1 1 15  21 1  f 19.380  1.5985 3.7893  0.4366  3.3421  0.8491  4.2627  0.8988  18.197  2.3332 20.562  2.1856 -2.365522      3.196989  
1 1 1 15  21 2  o 36.142  1.7936 13.260  0.9129  14.207  1.7895  12.275  1.8637  37.488  2.3868 34.797  2.6780 2.690746       3.587257  
1 1 1 15  21 3  o 28.393  1.3273 8.1634  0.5227  8.5319  0.9543  7.7172  1.1554  29.129  1.6381 27.656  2.0890 1.473167       2.654643  
1 1 1 15  21 4  o 32.275  1.3535 10.476  0.6127  10.818  1.3368  10.187  1.1310  32.742  2.0414 31.808  1.7779 0.9345074      2.707053  
1 1 1 15  21 5  o 31.009  1.3698 9.7079  0.5990  10.826  1.2285  8.6438  1.1688  32.762  1.8749 29.257  1.9975 3.505178       2.739596  
1 1 1 15  21 6  o 53.196  2.0211 29.109  1.4619  29.742  2.5422  28.253  3.4404  54.086  2.3502 52.305  3.2887 1.781040       4.042156  
1 1 1 15  21 7  o 29.598  1.1392 8.9971  0.4336  9.5087  0.7083  8.1897  1.1180  30.767  1.1512 28.430  1.9662 2.336447       2.278411  
1 1 1 15  21 8  o 14.856  1.0303 2.1939  0.2090  2.0203  0.3547  2.4427  0.5089  14.168  1.2519 15.544  1.6368 -1.375611      2.060688  
1 1 1 15  21 9  o 13.160  1.0281 1.8067  0.1822  2.2269  0.3416  1.3264  0.3904  14.879  1.1479 11.442  1.7060 3.436899       2.056217  
1 1 1 15  21 10 o 32.523  2.0410 10.937  0.7655  10.574  1.1183  11.724  2.4263  32.209  1.7360 32.837  3.6945 -0.6283798     4.082026  
1 1 1 15  21 11 o 21.247  1.3706 4.5990  0.4010  4.3202  0.6964  4.9775  0.9455  20.565  1.6931 21.930  2.1557 -1.365633      2.741134  
1 1 1 15  21 12 o 6.7872  1.4381 0.4776  0.1453  0.5633  0.3445  0.4150  0.2513  7.2870  2.1889 6.2875  1.8658 0.9995089      2.876250  
1 1 1 15  21 13 o 25.626  1.8942 7.1307  0.6835  6.9903  1.4289  7.2595  1.3102  25.269  2.8275 25.982  2.5213 -0.7134132     3.788314  
1 1 1 15  21 14 o 23.295  1.9432 6.1169  0.6341  6.6708  1.4053  5.6615  1.1555  24.073  2.9188 22.516  2.5659 1.557709       3.886352  
1 1 1 15  21 15 o 7.5114  1.6731 0.6454  0.1996  0.7844  0.4185  0.5185  0.3817  8.1756  2.4026 6.8471  2.3291 1.328481       3.346164  
1 1 1 15  21 16 f 7.4104  2.7718 0.6641  0.5531  0.6641  0.5531  ?       ?       7.4104  2.7718 ?       ?      ?              ?         
1 1 1 15  22 0  o 20.546  1.5744 4.2085  0.4513  5.3286  1.0187  3.3176  0.8103  22.969  2.2174 18.122  2.2356 4.846996       3.148777  
1 1 1 15  22 1  o 44.714  1.7016 20.684  0.9966  22.432  1.6802  18.136  2.4496  47.208  1.7795 42.220  2.9010 4.988037       3.403297  
1 1 1 15  22 2  o 31.208  1.3292 9.8842  0.5741  10.464  1.0482  9.1825  1.2693  32.257  1.6247 30.160  2.1042 2.096413       2.658467  
1 1 1 15  22 3  o 25.976  1.2130 6.8104  0.4413  7.0263  0.8266  6.5630  0.9467  26.434  1.5636 25.519  1.8550 0.9151707      2.426054  
1 1 1 15  22 4  o 21.293  1.1574 4.5616  0.3473  5.1632  0.7218  4.0036  0.6695  22.649  1.5935 19.937  1.6791 2.711908       2.314805  
1 1 1 15  22 5  o 10.434  1.1178 1.1132  0.1589  0.8589  0.3008  1.3981  0.3371  9.0809  1.7186 11.787  1.4298 -2.706451      2.235625  
1 1 1 15  22 6  o 16.592  1.0862 2.7615  0.2537  2.4950  0.4725  3.0705  0.5479  15.735  1.5015 17.450  1.5699 -1.714582      2.172327  
1 1 1 15  22 7  o 31.235  1.3354 9.9706  0.5674  10.430  0.9954  9.3617  1.3197  32.147  1.5483 30.322  2.1762 1.825447       2.670751  
1 1 1 15  22 8  o 23.655  0.9722 5.6643  0.3234  6.3542  0.6471  4.9750  0.6465  25.112  1.2883 22.197  1.4562 2.915092       1.944312  
1 1 1 15  22 9  o 39.843  1.5436 16.358  0.8551  16.706  1.5605  15.936  1.8919  40.432  1.9298 39.254  2.4097 1.177910       3.087191  
1 1 1 15  22 10 o 9.8576  1.3179 1.0734  0.1643  1.2825  0.2753  0.7639  0.4075  11.267  1.2219 8.4484  2.3355 2.818407       2.635777  
1 1 1 15  22 11 o 17.663  1.1651 3.1657  0.2831  2.9868  0.4907  3.4096  0.6689  17.129  1.4325 18.197  1.8379 -1.068336      2.330199  
1 1 1 15  22 12 o 11.572  1.6744 1.4416  0.2584  1.4144  0.4376  1.4808  0.6307  11.667  1.8752 11.476  2.7746 0.1916294      3.348895  
1 1 1 15  22 13 o 28.977  2.5193 9.9931  1.0150  9.8732  2.2297  10.093  1.8632  28.302  3.9392 29.652  3.1418 -1.350054      5.038674  
1 1 1 15  22 14 o 9.2220  1.5389 0.9677  0.1975  1.0166  0.3800  0.9147  0.4111  9.5187  2.0546 8.9252  2.2917 0.5935745      3.077818  
1 1 1 15  22 15 o 6.7645  1.5168 0.5235  0.1627  0.4739  0.3146  0.5767  0.3372  6.4793  2.1144 7.0496  2.1753 -0.5703297     3.033645  
1 1 1 15  22 16 o 7.3495  2.8890 0.7036  0.6205  0.7036  0.6205  ?       ?       7.3495  2.8890 ?       ?      ?              ?         
1 1 1 15  23 0  o 7.3397  1.4340 0.5464  0.1527  0.4071  0.2694  0.7285  0.3524  6.3465  1.9414 8.3329  2.1110 -1.986376      2.868021  
1 1 1 15  23 1  o 42.737  1.5257 18.328  0.9051  19.683  2.0797  17.284  1.6025  44.081  2.3589 41.394  1.9357 2.687176       3.051444  
1 1 1 15  23 2  o 29.407  1.2159 8.7714  0.4931  9.2106  0.8900  8.2256  1.1059  30.267  1.4702 28.546  1.9370 1.720819       2.431764  
1 1 1 15  23 3  o 14.903  1.3453 2.2340  0.2818  2.3922  0.6135  2.0996  0.5210  15.381  1.9943 14.424  1.8062 0.9569817      2.690667  
1 1 1 15  23 4  o 13.789  1.2070 1.9296  0.2332  2.0883  0.4477  1.7570  0.4869  14.395  1.5552 13.184  1.8464 1.211752       2.414093  
1 1 1 15  23 5  o 28.015  1.2605 7.9716  0.4932  8.3984  0.9232  7.4819  1.0590  28.854  1.5997 27.177  1.9484 1.677094       2.520956  
1 1 1 15  23 6  o 20.787  1.3560 4.3602  0.3889  4.2156  0.6829  4.5515  0.9033  20.423  1.6718 21.151  2.1355 -0.7277679     2.712037  
1 1 1 15  23 7  f 12.349  0.9275 1.5234  0.1582  2.0914  0.3554  1.0677  0.2851  14.411  1.2330 10.287  1.3858 4.123562       1.854918  
1 1 1 15  23 8  o 43.001  1.8723 19.374  1.0996  20.578  1.9602  17.836  2.5047  44.787  2.1883 41.216  3.0385 3.570740       3.744518  
1 1 1 15  23 9  o 14.489  1.0022 2.1716  0.1988  2.5446  0.3732  1.7463  0.4255  15.879  1.1750 13.100  1.6240 2.778798       2.004471  
1 1 1 15  23 10 o 17.879  1.1422 3.3253  0.2799  3.8480  0.5233  2.7244  0.6017  19.475  1.3435 16.283  1.8475 3.192312       2.284378  
1 1 1 15  23 11 o 26.640  1.9688 7.6279  0.7299  7.4544  1.3185  7.8430  1.6349  26.494  2.4883 26.785  3.0518 -0.2906628     3.937681  
1 1 1 15  23 12 o 6.6357  1.3844 0.4630  0.1341  0.4377  0.2242  0.5007  0.3337  6.3898  1.7170 6.8816  2.1721 -0.4918799     2.768817  
1 1 1 15  23 13 o 18.750  2.1077 4.0286  0.5491  4.5311  1.2644  3.6427  0.9708  19.546  3.2343 17.955  2.7034 1.591223       4.215332  
1 1 1 15  23 14 o 15.537  1.7354 2.7919  0.3686  3.0474  0.7170  2.5216  0.7584  16.553  2.1658 14.521  2.7122 2.031815       3.470852  
1 1 1 15  23 15 o 5.9295  1.5108 0.3758  0.1626  0.4146  0.3058  0.3318  0.3474  6.0902  2.0847 5.7688  2.1872 0.3213487      3.021587  
1 1 1 15  24 0  f 13.005  1.1346 1.6456  0.1949  1.9861  0.5224  1.4429  0.3108  14.025  1.8622 11.984  1.2967 2.041151       2.269228  
1 1 1 15  24 1  o 47.357  2.0739 23.019  1.3865  24.102  2.7387  21.908  2.8082  48.530  2.8217 46.184  3.0403 2.346008       4.147892  
1 1 1 15  24 2  o 18.632  1.3325 3.5028  0.3474  3.4194  0.6367  3.6031  0.7647  18.405  1.7297 18.860  2.0274 -0.4548664     2.664966  
1 1 1 15  24 3  o 26.997  1.2832 7.3695  0.4870  7.3809  0.9171  7.3566  1.0384  27.038  1.6959 26.956  1.9262 0.8194351E-01  2.566395  
1 1 1 15  24 4  o 20.429  1.3503 4.1433  0.3599  3.8743  0.5742  4.5952  0.9643  19.610  1.4640 21.247  2.2693 -1.636700      2.700545  
1 1 1 15  24 5  o 6.8938  1.3897 0.4945  0.1430  0.4207  0.2950  0.5639  0.2775  6.4686  2.0424 7.3190  1.8849 -0.8503914     2.779317  
1 1 1 15  24 6  o 10.929  1.1319 1.1820  0.1680  1.0519  0.2801  1.3769  0.4195  10.212  1.3715 11.647  1.8011 -1.435454      2.263839  
1 1 1 15  24 7  o 19.739  1.1755 3.9388  0.3003  3.8956  0.4826  4.0101  0.7948  19.660  1.2273 19.819  2.0052 -0.1585674     2.351028  
1 1 1 15  24 8  o 26.886  1.5258 7.4688  0.5731  7.6857  1.0639  7.2156  1.2420  27.386  1.9425 26.386  2.3536 0.9998188      3.051672  
1 1 1 15  24 9  o 28.130  1.5757 8.3095  0.5972  8.8433  1.0408  7.5910  1.4010  29.391  1.7705 26.870  2.6071 2.521519       3.151484  
1 1 1 15  24 10 o 7.9958  1.3068 0.6771  0.1527  0.9624  0.3092  0.3987  0.3018  9.6966  1.5942 6.2950  2.0711 3.401523       2.613615  
1 1 1 15  24 11 o 13.452  1.3233 1.8945  0.2486  2.1241  0.4817  1.6497  0.5138  14.350  1.6784 12.554  2.0464 1.796737       2.646626  
1 1 1 15  24 12 o 14.809  2.0297 2.7072  0.3848  3.4662  0.6537  1.6211  0.9354  18.171  1.7988 11.448  3.6392 6.723154       4.059433  
1 1 1 15  24 13 o 12.965  1.5419 1.8701  0.2754  2.0952  0.5598  1.6521  0.5420  13.895  2.0144 12.035  2.3350 1.859928       3.083887  
1 1 1 15  24 14 o 4.5281  1.3342 0.0987  0.1369  0.1194  0.3312  0.0842  0.2333  4.8833  2.0373 4.1728  1.7234 0.7105942      2.668428  
1 1 1 15  24 15 o 6.8075  2.8439 0.4907  0.6467  0.4907  0.6467  ?       ?       6.8075  2.8439 ?       ?      ?              ?         
1 1 1 15  25 0  o 40.851  1.6550 16.993  0.9560  16.596  1.8909  17.398  1.9337  40.369  2.3420 41.334  2.3391 -0.9651909     3.310098  
1 1 1 15  25 1  o 32.520  1.5695 10.772  0.7185  12.180  1.4633  9.4124  1.4118  34.638  2.1124 30.402  2.3219 4.236290       3.138977  
1 1 1 15  25 2  o 45.182  2.3736 21.623  1.3825  23.088  2.2826  19.374  3.5056  47.577  2.3989 42.787  4.0966 4.790100       4.747283  
1 1 1 15  25 3  o 32.561  1.5791 10.826  0.6880  10.958  1.1617  10.635  1.6871  32.915  1.7647 32.207  2.6191 0.7076111      3.158150  
1 1 1 15  25 4  o 32.002  1.7382 10.511  0.7776  10.431  1.4278  10.607  1.7074  31.941  2.2350 32.063  2.6626 -0.1211605     3.476367  
1 1 1 15  25 5  o 15.365  1.0625 2.2917  0.2168  1.9446  0.3465  2.8721  0.5793  13.896  1.2469 16.834  1.7206 -2.938502      2.124956  
1 1 1 15  25 6  o 42.304  2.0991 18.470  1.2043  17.126  2.0265  20.438  2.9680  40.717  2.4886 43.891  3.3811 -3.174271      4.198232  
1 1 1 15  25 7  o 11.134  1.0968 1.2546  0.1706  1.2091  0.3096  1.3104  0.3799  10.924  1.4169 11.344  1.6746 -0.4195366     2.193641  
1 1 1 15  25 8  o 25.741  1.5527 6.9280  0.5553  7.7440  1.0554  6.0218  1.1720  27.460  1.9217 24.022  2.4395 3.437515       3.105478  
1 1 1 15  25 9  o 20.551  1.4413 4.4062  0.4061  4.5831  0.7228  4.1794  0.9267  21.133  1.7100 19.968  2.3205 1.165279       2.882527  
1 1 1 15  25 10 o 5.7835  1.2525 0.3471  0.1115  0.3233  0.2080  0.3747  0.2404  5.5775  1.7060 5.9894  1.8343 -0.4119496     2.505012  
1 1 1 15  25 11 o 17.551  1.4733 3.2063  0.3411  2.9729  0.5524  3.5832  0.8919  16.928  1.6317 18.175  2.4536 -1.246803      2.946611  
1 1 1 15  25 12 o 11.717  1.2780 1.5038  0.1946  1.6609  0.3425  1.2971  0.4507  12.669  1.3516 10.765  2.1695 1.904840       2.556092  
1 1 1 15  25 13 o 16.789  1.8865 3.3569  0.4135  3.6016  0.7306  3.0377  0.9530  18.101  2.0179 15.476  3.1880 2.625461       3.772945  
1 1 1 15  25 14 o 8.0960  1.7631 0.8121  0.2339  1.0646  0.4432  0.5297  0.4954  9.3202  2.3711 6.8718  2.6100 2.448457       3.526185  
1 1 1 15  26 0  o 35.545  1.9123 12.985  0.9590  13.186  1.8568  12.770  1.9833  35.869  2.5884 35.221  2.8155 0.6479416      3.824523  
1 1 1 15  26 1  o 29.108  1.6591 8.6601  0.6826  8.7495  1.3463  8.5681  1.3848  29.273  2.2995 28.944  2.3922 0.3295383      3.318163  
1 1 1 15  26 2  o 6.8240  1.1317 0.4889  0.1072  0.4666  0.2052  0.5134  0.2246  6.6624  1.5650 6.9856  1.6351 -0.3231492     2.263316  
1 1 1 15  26 3  o 21.330  1.4213 4.6463  0.4252  4.7916  0.8010  4.4819  0.9061  21.718  1.8442 20.943  2.1632 0.7749596      2.842658  
1 1 1 15  26 4  o 21.615  1.1056 4.7185  0.3340  4.6549  0.6111  4.7950  0.7365  21.476  1.4228 21.755  1.6927 -0.2793865     2.211268  
1 1 1 15  26 5  o 17.158  1.1786 3.0049  0.2832  3.1984  0.5381  2.7900  0.5979  17.767  1.5143 16.548  1.8066 1.218664       2.357260  
1 1 1 15  26 6  o 17.100  1.2073 3.0135  0.2826  3.2370  0.5074  2.7326  0.6378  17.873  1.4195 16.327  1.9533 1.546629       2.414607  
1 1 1 15  26 7  o 33.679  1.9723 11.960  0.9259  11.706  1.6800  12.271  2.0629  33.453  2.5109 33.905  3.0422 -0.4518929     3.944540  
1 1 1 15  26 8  o 24.723  1.5796 6.3083  0.5282  5.9563  0.8889  6.8236  1.3015  24.047  1.8483 25.399  2.5622 -1.351980      3.159286  
1 1 1 15  26 9  o 15.967  1.7022 2.6641  0.3205  2.4971  0.4828  2.9940  0.9533  15.605  1.5470 16.328  3.0327 -0.7228661     3.404497  
1 1 1 15  26 10 o 17.869  1.6771 3.2138  0.3785  2.6735  0.5718  4.2717  1.1195  16.036  1.7828 19.702  2.8412 -3.665066      3.354243  
1 1 1 15  26 11 o 25.985  2.9819 8.7092  0.9510  8.7303  1.5416  8.6753  2.4820  27.798  2.7729 24.171  5.2800 3.626451       5.963819  
1 1 1 15  26 12 o 5.5115  1.2519 0.3138  0.1140  0.3992  0.1900  0.1860  0.2847  6.0421  1.5617 4.9809  1.9572 1.061230       2.503864  
1 1 1 15  26 13 o 12.247  1.3688 1.6012  0.1999  1.3964  0.2994  2.0127  0.6017  11.524  1.2991 12.970  2.4098 -1.445594      2.737607  
1 1 1 15  26 14 o 8.1342  1.6763 0.8331  0.1969  0.7969  0.3169  0.8924  0.5198  8.1627  1.9626 8.1056  2.7181 0.5710030E-01  3.352634  
1 1 1 15  27 0  o 24.679  1.7691 6.2726  0.6159  6.4275  1.1950  6.1079  1.2707  25.025  2.3877 24.333  2.6111 0.6913624      3.538217  
1 1 1 15  27 1  o 9.0228  1.1654 0.8779  0.1390  1.1180  0.2566  0.5942  0.3032  10.538  1.2175 7.5073  1.9875 3.030956       2.330753  
1 1 1 15  27 2  o 13.253  0.9861 1.7421  0.1806  1.5351  0.3120  2.0267  0.4289  12.344  1.2637 14.161  1.5142 -1.816827      1.972253  
1 1 1 15  27 3  o 11.295  0.9419 1.2775  0.1481  0.9630  0.2699  1.6600  0.3283  9.7630  1.3824 12.828  1.2797 -3.064729      1.883848  
1 1 1 15  27 4  o 5.6700  1.4573 0.2529  0.1193  0.2030  0.1636  0.3876  0.4408  4.5892  1.5248 6.7509  2.4839 -2.161714      2.914560  
1 1 1 15  27 5  o 13.744  1.1641 1.8706  0.2174  2.2690  0.5467  1.6077  0.3609  14.896  1.8351 12.593  1.4328 2.302895       2.328244  
1 1 1 15  27 6  o 13.670  1.0719 1.9065  0.2063  2.0807  0.4085  1.7287  0.4168  14.316  1.4268 13.024  1.6000 1.292053       2.143768  
1 1 1 15  27 7  o 6.3671  1.1807 0.4332  0.1108  0.5544  0.2059  0.2920  0.2401  7.2515  1.4711 5.4827  1.8472 1.768819       2.361435  
1 1 1 15  27 8  o 9.8880  1.3974 1.0669  0.1864  1.2724  0.3377  0.8136  0.4161  11.148  1.5146 8.6279  2.3489 2.520133       2.794888  
1 1 1 15  27 9  o 12.000  1.5366 1.5487  0.2334  1.5659  0.3791  1.5211  0.6072  12.345  1.5356 11.656  2.6620 0.6885252      3.073176  
1 1 1 15  27 10 o 20.249  2.4974 4.6360  0.5836  3.9930  0.8542  6.0222  1.8418  19.251  2.2186 21.246  4.4749 -1.995184      4.994706  
1 1 1 15  27 11 o 11.488  1.7943 1.5002  0.2517  1.4608  0.3773  1.5794  0.7567  11.777  1.6016 11.199  3.2113 0.5782337      3.588520  
1 1 1 15  27 12 o 5.8588  1.3747 0.3321  0.1167  0.2111  0.1726  0.5849  0.3609  4.5834  1.5661 7.1343  2.2597 -2.550948      2.749339  
1 1 1 15  27 13 o 8.7753  1.2223 0.7821  0.1309  0.5295  0.1938  1.3077  0.4032  6.9188  1.4474 10.632  1.9702 -3.713062      2.444695  
1 1 1 15  28 0  o 11.277  1.0832 1.2436  0.1552  1.1240  0.2389  1.4653  0.4431  10.564  1.1307 11.990  1.8480 -1.426076      2.166441  
1 1 1 15  28 1  o 26.987  2.1174 7.6056  0.8016  6.5211  1.4612  8.9235  1.7756  24.903  2.9338 29.072  3.0538 -4.168894      4.234742  
1 1 1 15  28 2  o 7.5744  1.0367 0.5948  0.1079  0.6261  0.2032  0.5593  0.2301  7.8713  1.2907 7.2775  1.6227 0.5937734      2.073400  
1 1 1 15  28 3  o 12.676  1.1007 1.6435  0.1915  1.7159  0.3417  1.5511  0.4359  13.025  1.3117 12.327  1.7680 0.6981897      2.201469  
1 1 1 15  28 4  o 3.2693  0.9576 0.0132  0.0750  0.0845  0.1464  -0.0618 0.1540  3.6267  1.4080 2.9120  1.2982 0.7146657      1.915140  
1 1 1 15  28 5  o 5.2793  1.1678 0.2825  0.0971  0.3099  0.1909  0.2540  0.1977  5.4713  1.6264 5.0873  1.6763 0.3840580      2.335614  
1 1 1 15  28 6  o 10.634  1.5326 0.9186  0.1554  0.6282  0.1979  1.9820  0.7246  7.8698  1.2573 13.399  2.7955 -5.529041      3.065236  
1 1 1 15  28 7  o 21.559  2.1264 5.0495  0.6259  4.8105  1.0767  5.3813  1.4946  21.225  2.5364 21.893  3.4135 -0.6673298     4.252707  
1 1 1 15  28 8  o 13.076  1.7753 1.9487  0.2730  2.1443  0.4189  1.5827  0.7838  14.469  1.4476 11.683  3.2421 2.786138       3.550617  
1 1 1 15  28 9  f 7.7038  1.6015 0.6189  0.1628  0.5810  0.2344  0.7051  0.5328  7.3370  1.6389 8.0706  2.7518 -0.7335663     3.202926  
1 1 1 15  28 10 o 7.1047  1.4589 0.5589  0.1574  0.6791  0.2473  0.3485  0.4332  7.9088  1.6192 6.3006  2.4274 1.608193       2.917826  
1 1 1 15  28 11 o 9.2191  1.2388 0.9319  0.1568  0.9987  0.2980  0.8579  0.3307  9.7179  1.5331 8.7202  1.9463 0.9976883      2.477604  
1 1 1 15  28 12 o 8.1511  1.3298 0.7366  0.1325  0.7059  0.1959  0.8007  0.4098  8.2140  1.1922 8.0882  2.3775 0.1257620      2.659666  
1 1 1 15  29 0  o 18.365  2.0925 1.2498  0.1726  9.3197  2.3246  0.6025  0.1865  29.005  4.0072 7.7241  1.2070 21.28085       4.184991  
1 1 1 15  29 1  o 11.204  1.1045 0.9435  0.1245  2.2441  0.5760  0.5848  0.1589  14.790  1.9473 7.6188  1.0428 7.171068       2.208944  
1 1 1 15  29 2  o 9.0102  0.8595 0.5505  0.0752  1.8553  0.3642  0.2111  0.0948  13.534  1.3457 4.4866  1.0696 9.047078       1.718950  
1 1 1 15  29 3  o 10.061  1.6303 0.8277  0.1480  0.6143  0.1847  1.6885  0.7451  7.7952  1.1850 12.327  3.0377 -4.531632      3.260674  
1 1 1 15  29 4  o 5.7529  1.2764 0.3245  0.1136  0.3992  0.1717  0.1787  0.3355  6.1454  1.4239 5.3605  2.1189 0.7848554      2.552871  
1 1 1 15  29 5  o 7.1414  1.2947 0.5335  0.1221  0.5195  0.1905  0.5586  0.3403  7.0242  1.4059 7.2586  2.1744 -0.2344389     2.589345  
1 1 1 15  29 6  o 27.706  2.1776 8.0165  0.7679  6.7017  1.1721  10.514  2.2269  25.151  2.3302 30.261  3.6795 -5.109573      4.355235  
1 1 1 15  29 7  o 5.6652  1.4654 0.2334  0.1459  0.3653  0.2018  -0.1106 0.5266  5.8651  1.6511 5.4653  2.4216 0.3997741      2.930885  
1 1 1 15  29 8  o 6.9457  1.6708 0.4610  0.1656  0.3710  0.2359  0.6732  0.5560  5.9175  1.8182 7.9739  2.8036 -2.056462      3.341571  
1 1 1 15  29 9  o 8.5612  1.8365 0.7238  0.1806  0.5732  0.2377  1.2003  0.7523  7.2429  1.6732 9.8796  3.2698 -2.636741      3.673077  
1 1 1 15  29 10 o 9.4891  1.5448 0.9589  0.1766  0.7930  0.2588  1.3159  0.5567  8.5420  1.5736 10.436  2.6589 -1.894329      3.089641  
1 1 1 15  29 11 f 5.5821  1.4041 0.3158  0.1296  0.2642  0.2039  0.4057  0.3554  5.0154  1.7024 6.1488  2.2333 -1.133416      2.808209  
1 1 1 15  29 12 o 6.2327  1.3976 0.4527  0.1364  0.3824  0.2445  0.5413  0.3085  5.7674  1.8635 6.6981  2.0835 -0.9307427     2.795282  
1 1 1 15  30 0  o 23.585  3.1722 6.6569  0.9844  5.7358  2.3028  7.3446  1.7194  21.193  5.4128 25.977  3.3095 -4.783524      6.344395  
1 1 1 15  30 1  o 21.860  2.4136 5.3037  0.7195  5.4239  1.3382  5.1639  1.5564  22.468  2.9781 21.251  3.7990 1.217215       4.827137  
1 1 1 15  30 2  o 9.9203  1.9101 0.9960  0.2551  0.6719  0.3943  1.5898  0.7224  7.9273  2.3326 11.913  3.0253 -3.985872      3.820164  
1 1 1 15  30 3  o 12.382  2.3098 1.7397  0.4067  1.7113  0.7339  1.7751  0.9122  12.346  2.9979 12.418  3.5147 -0.7160091E-01 4.619548  
1 1 1 15  30 4  o 5.4247  1.3275 0.2139  0.0663  0.1828  0.0780  0.3897  0.4400  4.1735  0.9550 6.6759  2.4772 -2.502418      2.654924  
1 1 1 15  30 5  o 8.9680  1.6141 0.7345  0.1327  0.6373  0.1657  1.1257  0.6672  7.9351  1.0439 10.001  3.0548 -2.065792      3.228241  
1 1 1 15  30 6  o 10.373  1.4095 0.9083  0.1476  0.6168  0.1924  1.8686  0.6336  7.7776  1.2367 12.969  2.5333 -5.190962      2.819053  
1 1 1 15  30 7  o 10.522  1.6128 1.1109  0.1688  0.9921  0.2234  1.4786  0.6914  9.8624  1.1324 11.181  3.0203 -1.319019      3.225602  
1 1 1 15  30 8  o 11.746  1.6722 1.4361  0.1947  1.2963  0.2603  1.8506  0.7722  11.239  1.1582 12.252  3.1375 -1.013262      3.344428  
1 1 1 15  30 9  o 10.691  1.5574 1.1707  0.1791  0.9874  0.2461  1.6607  0.6579  9.7559  1.2612 11.626  2.8481 -1.870566      3.114842  
1 1 1 15  30 10 o 8.3470  1.4580 0.8397  0.1761  1.0489  0.2813  0.4891  0.4712  9.9476  1.4138 6.7463  2.5504 3.201308       2.916035  
1 1 1 15  30 11 o 5.9741  1.5019 0.3922  0.1586  0.3316  0.3887  0.4340  0.2678  5.8219  2.2872 6.1263  1.9472 -0.3043985     3.003829  
1 1 1 15  31 0  o 15.406  2.7531 2.8163  0.5995  2.7186  1.2714  2.9034  1.1346  15.024  4.1126 15.788  3.6613 -0.7636194     5.506212  
1 1 1 15  31 1  o 14.550  2.1528 2.3144  0.4181  3.0399  1.0167  1.8076  0.7102  16.390  3.2161 12.710  2.8625 3.680049       4.305542  
1 1 1 15  31 2  o 13.179  1.7904 1.8922  0.3220  1.9529  0.5910  1.8194  0.7073  13.634  2.1673 12.725  2.8504 0.9083099      3.580753  
1 1 1 15  31 3  o 7.8088  1.8844 0.6182  0.2517  0.4660  0.4874  0.7808  0.5207  7.1185  2.6124 8.4991  2.7166 -1.380620      3.768873  
1 1 1 15  31 4  o 7.3876  1.8037 0.5427  0.2256  0.4312  0.3983  0.6884  0.5202  6.6907  2.3707 8.0846  2.7190 -1.393825      3.607372  
1 1 1 15  31 5  o 16.935  2.5273 3.4780  0.5864  3.5610  1.1876  3.3971  1.1583  17.137  3.5815 16.734  3.5667 0.4022999      5.054584  
1 1 1 15  31 6  o 9.7082  1.7848 0.9607  0.2278  1.7608  0.6777  0.5556  0.3432  12.289  2.8161 7.1273  2.1936 5.161774       3.569597  
1 1 1 15  31 7  o 13.897  2.5140 1.6763  0.2998  0.9608  0.3640  5.0185  1.7005  9.2741  2.0189 18.519  4.6049 -9.245182      5.027985  
1 1 1 15  31 8  o 17.676  3.1585 4.4953  0.7023  3.8725  1.0226  5.8610  2.2423  18.036  2.8348 17.316  5.6453 0.7194538      6.317075  
1 1 1 15  31 9  o 4.7984  1.4012 0.1307  0.1534  0.1382  0.2799  0.1215  0.3392  4.6774  1.9025 4.9193  2.0577 -0.2419095     2.802423  
1 1 1 15  31 10 o 6.4948  1.8796 0.3685  0.2444  0.8264  0.7074  0.1267  0.3735  7.9544  3.0940 5.0353  2.1351 2.919044       3.759190  
1 1 1 15  32 0  o 28.665  4.3471 11.907  1.7244  10.767  3.7574  12.874  3.1870  25.680  7.0879 31.650  5.0348 -5.970053      8.694105  
1 1 1 15  32 1  o 11.169  2.2172 1.4343  0.3624  1.4882  0.6464  1.3655  0.8250  11.464  2.8322 10.873  3.4122 0.5909462      4.434456  
1 1 1 15  32 2  o 23.377  3.5197 7.3267  1.1208  7.0252  2.4363  7.5835  2.0757  22.212  5.5049 24.541  4.3875 -2.328606      7.039406  
1 1 1 15  32 3  o 9.3164  1.9333 0.9847  0.2758  1.2077  0.5561  0.7654  0.5470  10.275  2.6789 8.3579  2.7884 1.916958       3.866689  
1 1 1 15  32 4  o 7.6942  1.7670 0.5647  0.2517  1.0649  0.4951  0.0476  0.5119  9.6627  2.5316 5.7256  2.4657 3.937098       3.533948  
1 1 1 15  32 5  o 9.8649  1.8722 1.0972  0.2799  1.7833  0.6364  0.5586  0.4996  12.391  2.6457 7.3385  2.6496 5.052869       3.744367  
1 1 1 15  32 6  o 16.244  3.2782 4.0182  0.7898  4.0465  1.5380  3.9884  1.6237  16.474  4.5295 16.015  4.7403 0.4590454      6.556388  
1 1 1 15  32 7  o 13.118  2.2207 2.0839  0.3702  1.7498  0.5673  2.7112  1.0654  12.257  2.3999 13.979  3.7372 -1.722004      4.441464  
1 1 1 15  32 8  o 6.3120  1.6778 0.3991  0.2064  0.2394  0.3914  0.5774  0.4368  5.5707  2.2558 7.0533  2.4843 -1.482607      3.355650  
1 1 1 15  32 9  o 7.1077  1.9189 0.5872  0.2607  0.5609  0.4338  0.6269  0.6532  6.8829  2.4707 7.3325  2.9369 -0.4495716     3.837870  
1 1 1 15  33 0  o 6.2601  1.6418 0.3308  0.1746  0.2056  0.2671  0.5671  0.5044  5.0564  1.9176 7.4638  2.6654 -2.407454      3.283576  
1 1 1 15  33 1  o 13.531  2.4965 2.2330  0.4970  3.2595  1.1027  1.3906  0.9049  16.365  3.4739 10.697  3.5863 5.668370       4.992952  
1 1 1 15  33 2  o 11.955  2.2518 1.7276  0.3890  1.4805  0.7471  1.9961  0.8115  11.053  3.1977 12.857  3.1713 -1.804564      4.503611  
1 1 1 15  33 3  o 16.840  3.1617 4.0361  0.7661  3.8253  1.5200  4.2503  1.5447  16.316  4.5102 17.364  4.4322 -1.048101      6.323472  
1 1 1 15  33 4  o 15.599  2.2662 3.0021  0.4808  3.1821  0.8643  2.7763  1.0839  16.730  2.5830 14.469  3.7244 2.261054       4.532472  
1 1 1 15  33 5  o 9.0625  2.1882 1.0078  0.3397  1.1244  0.6300  0.8713  0.7374  9.5171  2.9810 8.6078  3.2042 0.9093285      4.376478  
1 1 1 15  33 6  o 12.233  2.1706 1.9113  0.3738  1.8376  0.7040  1.9947  0.7968  12.091  2.9363 12.374  3.1976 -0.2829666     4.341259  
1 1 1 15  33 7  o 12.256  2.4575 2.1829  0.4537  2.6060  0.9175  1.7691  0.8974  13.641  3.3767 10.871  3.5713 2.770343       4.914946  
1 1 1 15  33 8  o 7.6364  1.9693 0.6883  0.2387  0.4860  0.3491  1.1256  0.7546  6.4538  2.2260 8.8190  3.2492 -2.365255      3.938572  
1 1 1 15  34 0  f 10.266  2.0234 1.2646  0.2950  1.3382  0.4602  1.1333  0.8215  10.909  2.1865 9.6225  3.4053 1.286774       4.046840  
1 1 1 15  34 1  o 11.218  3.6724 0.0000  0.0000  ?       ?       1.6669  0.9489  ?       ?      11.218  3.6724 ?              ?         
1 1 1 15  34 2  o 9.1306  2.1781 1.0053  0.3307  1.1882  0.7325  0.8547  0.6029  9.7398  3.2267 8.5214  2.9267 1.218372       4.356233  
1 1 1 15  34 3  o 6.5488  1.8345 0.3709  0.2417  0.3561  0.3957  0.3941  0.6213  6.1556  2.3341 6.9421  2.8309 -0.7864265     3.669004  
1 1 1 15  34 4  f 11.361  2.4776 1.7623  0.4368  1.6752  0.8412  1.8564  0.9088  11.128  3.4362 11.594  3.5701 -0.4658442     4.955175  
1 1 1 15  34 5  o 7.2613  1.7781 0.6094  0.2252  0.7746  0.4633  0.4532  0.4381  7.9680  2.5641 6.5547  2.4640 1.413242       3.556103  
1 1 1 15  34 6  f 7.1856  1.9528 0.5765  0.2772  0.8199  0.6213  0.3803  0.5007  8.0130  2.9487 6.3583  2.5610 1.654769       3.905529  
1 1 1 15  34 7  o 7.0060  1.8806 0.5810  0.2356  0.4986  0.3599  0.7372  0.6824  6.4733  2.2574 7.5387  3.0085 -1.065382      3.761259  
1 1 1 15  35 0  o 7.1325  1.7459 0.5233  0.2336  0.8443  0.4460  0.1702  0.4906  8.4382  2.4803 5.8267  2.4577 2.611509       3.491717  
1 1 1 15  35 1  o 11.741  2.5217 1.9037  0.4551  1.8928  0.9612  1.9136  0.8643  11.583  3.6898 11.899  3.4383 -0.3162928     5.043456  
1 1 1 15  35 2  o 13.331  3.4273 3.2976  0.8295  3.8294  1.8315  2.8573  1.5164  13.950  5.0696 12.711  4.6135 1.238509       6.854559  
1 1 1 15  35 3  o 10.379  1.9043 1.2212  0.2692  2.3748  0.7759  0.6083  0.4122  13.576  2.9405 7.1813  2.4205 6.394871       3.808621  
1 1 1 15  35 4  o 11.410  2.2706 1.8249  0.3879  2.0764  0.7505  1.5558  0.8030  12.465  3.0346 10.354  3.3784 2.111053       4.541154  
1 1 1 15  35 5  o 5.5444  1.6024 0.2197  0.2053  0.3968  0.4038  0.0365  0.4177  6.1321  2.3483 4.9567  2.1808 1.175432       3.204734  
1 1 1 15  36 0  o 11.601  2.4687 1.9884  0.4439  2.1776  0.8440  1.7784  0.9364  12.438  3.3270 10.764  3.6482 1.674596       4.937448  
1 1 1 15  36 1  o 12.169  2.3097 2.0852  0.4143  2.5550  0.8397  1.6276  0.8180  13.785  3.1184 10.553  3.4079 3.231225       4.619365  
1 1 1 15  36 2  o 4.4204  1.2754 0.1233  0.1225  0.1353  0.2079  0.1060  0.2984  4.2346  1.6698 4.6061  1.9284 -0.3714886     2.550897  
1 1 1 15  36 3  o 7.6153  1.9479 0.6240  0.2561  1.4754  0.7279  0.1618  0.3952  10.014  3.2130 5.2163  2.2033 4.797878       3.895838  
1 1 1 16  0  0  o 42.812  1.8771 18.606  1.1247  20.036  2.2512  17.178  2.2477  44.501  2.5469 41.124  2.7581 0.000000       0.000000  
1 1 1 16  0  1  o 5.4062  2.3456 0.2073  0.3247  0.4067  0.4832  -0.2011 0.9897  5.4275  3.0284 5.3849  3.5829 0.000000       0.000000  
1 1 1 16  0  2  o 25.860  1.8722 6.9083  0.6693  7.7499  1.3835  6.1197  1.2965  27.460  2.5607 24.261  2.7318 0.000000       0.000000  
1 1 1 16  0  3  o 86.940  3.5087 78.100  3.4457  80.212  5.0772  73.640  10.723  89.313  2.8487 84.567  6.4132 0.000000       0.000000  
1 1 1 16  0  4  o 30.079  1.6714 9.2360  0.7016  8.7042  1.3931  9.7755  1.4133  29.176  2.4197 30.983  2.3063 0.000000       0.000000  
1 1 1 16  0  5  o 52.768  1.7889 28.136  1.3246  27.271  2.7353  28.949  2.5682  51.952  2.6471 53.585  2.4068 0.000000       0.000000  
1 1 1 16  0  6  o 54.385  2.0939 29.914  1.5982  29.053  3.0794  30.842  3.3226  53.581  2.8913 55.189  3.0294 0.000000       0.000000  
1 1 1 16  0  7  o 160.786 3.9711 263.467 8.9791  249.938 18.364  276.410 17.570  156.593 5.8817 164.979 5.3372 0.000000       0.000000  
1 1 1 16  0  8  o 39.242  1.6060 15.597  0.8846  16.341  1.7997  14.879  1.7397  40.174  2.2548 38.310  2.2875 0.000000       0.000000  
1 1 1 16  0  9  o 35.129  1.7030 12.514  0.8281  12.014  1.5045  13.125  1.8420  34.393  2.2058 35.866  2.5951 0.000000       0.000000  
1 1 1 16  0  10 o 3.5023  1.6396 -0.0780 0.2066  -0.1678 0.4444  0.0001  0.3860  3.4243  2.3118 3.5802  2.3256 0.000000       0.000000  
1 1 1 16  0  11 o 9.4318  3.5746 1.2169  0.6302  1.2169  0.6302  1.2169  0.6302  9.4318  3.5746 9.4318  3.5746 0.000000       0.000000  
1 1 1 16  0  12 o 6.4134  3.5979 0.5801  0.6870  0.5801  0.6870  0.5801  0.6870  6.4134  3.5979 6.4134  3.5979 0.000000       0.000000  
1 1 1 16  0  13 o 7.9727  4.1569 0.9736  0.8556  0.9736  0.8556  0.9736  0.8556  7.9727  4.1569 7.9727  4.1569 0.000000       0.000000  
1 1 1 16  0  14 o 17.025  3.1652 3.6056  0.6607  4.1970  1.3137  3.0071  1.3294  19.106  3.8809 14.944  5.0013 0.000000       0.000000  
1 1 1 16  0  15 o 8.3814  2.4562 0.9283  0.2752  0.5622  0.4297  1.5805  0.7653  6.0667  2.9891 10.696  3.8982 0.000000       0.000000  
1 1 1 16  0  16 o 13.763  2.3393 2.3247  0.4006  3.2535  0.8356  1.4695  0.7695  17.509  2.4436 10.017  3.9897 0.000000       0.000000  
1 1 1 16  0  17 o 5.2021  2.0922 0.3964  0.2281  0.3659  0.3863  0.4404  0.5571  4.9176  2.7225 5.4866  3.1776 0.000000       0.000000  
1 1 1 16  0  18 o 4.9391  2.3619 -0.1025 0.4209  -0.7455 1.3760  0.1808  0.6064  5.1984  3.6549 4.6798  2.9927 0.000000       0.000000  
1 1 1 16  0  19 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 16  1  0  o 54.453  1.4376 29.744  1.1014  29.419  2.3300  30.036  2.0887  54.162  2.1510 54.743  1.9078 -0.5809937     2.875118  
1 1 1 16  1  1  o 21.931  1.2055 4.7924  0.3720  5.4603  0.8035  4.2166  0.6928  23.346  1.7209 20.516  1.6885 2.829653       2.410907  
1 1 1 16  1  2  o 52.871  1.2402 28.016  0.9263  28.440  1.8130  27.574  1.8938  53.283  1.7013 52.459  1.8050 0.8236389      2.480459  
1 1 1 16  1  3  o 72.986  1.4571 53.423  1.4964  53.621  2.8321  53.200  3.1728  73.141  1.9360 72.830  2.1782 0.3104706      2.914230  
1 1 1 16  1  4  o 115.634 2.7335 136.083 4.3999  124.712 9.4773  145.937 8.2126  110.960 4.2706 120.309 3.4131 -9.348831      5.466960  
1 1 1 16  1  5  o 71.306  1.5846 50.664  1.5863  45.326  2.9027  57.095  3.4979  67.205  2.1596 75.407  2.3193 -8.201553      3.169111  
1 1 1 16  1  6  o 10.478  1.6872 1.1913  0.2589  0.4703  0.6037  1.7325  0.4533  7.8096  2.9009 13.147  1.7238 -5.337534      3.374397  
1 1 1 16  1  7  o 80.605  2.1113 65.488  2.3911  65.385  5.1152  65.578  4.4899  80.504  3.1770 80.706  2.7817 -0.2016754     4.222672  
1 1 1 16  1  8  o 96.423  2.7758 94.813  3.7778  97.774  7.3881  91.715  7.7309  98.035  3.7681 94.812  4.0770 3.223526       5.551616  
1 1 1 16  1  9  o 31.680  1.4214 10.093  0.6363  10.100  1.3032  10.087  1.2433  31.686  2.0565 31.674  1.9626 0.1207161E-01  2.842726  
1 1 1 16  1  10 o 12.436  1.3438 1.2143  0.1871  0.4437  0.2536  3.3818  0.7134  6.5524  1.8527 18.319  1.9470 -11.76704      2.687627  
1 1 1 16  1  11 o 14.049  1.3550 2.0043  0.2667  2.2279  0.5194  1.7683  0.5482  14.870  1.7465 13.228  2.0723 1.642339       2.710066  
1 1 1 16  1  12 o 29.826  1.7245 8.9824  0.7203  7.4089  1.3083  10.910  1.6026  26.952  2.4271 32.700  2.4505 -5.747763      3.449062  
1 1 1 16  1  13 o 36.229  1.8997 12.652  0.9015  9.4928  1.3957  18.415  2.5461  30.438  2.2926 42.019  3.0296 -11.58104      3.799310  
1 1 1 16  1  14 o 5.9601  1.5995 0.1453  0.2110  -0.3491 0.5130  0.4908  0.3584  4.9427  2.2678 6.9774  2.2563 -2.034716      3.198969  
1 1 1 16  1  15 o 12.771  1.3119 1.6598  0.2264  2.2783  0.5290  1.1968  0.3959  14.911  1.7738 10.631  1.9333 4.279840       2.623762  
1 1 1 16  1  16 o 15.174  1.6087 2.4867  0.3285  2.7577  0.6154  2.1763  0.7048  16.291  1.8889 14.057  2.6046 2.233857       3.217432  
1 1 1 16  1  17 o 15.939  1.1960 2.6197  0.2664  2.1848  0.4768  3.1705  0.6038  14.477  1.6467 17.400  1.7350 -2.923762      2.391988  
1 1 1 16  1  18 o 11.152  1.9958 1.5495  0.3112  1.6944  0.5180  1.3315  0.7794  12.201  2.2036 10.103  3.3283 2.097728       3.991618  
1 1 1 16  1  19 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 16  2  0  o 142.200 3.4183 202.840 5.6825  211.751 17.706  198.629 8.3681  143.848 6.1544 140.553 2.9769 3.295288       6.836509  
1 1 1 16  2  1  o 69.335  2.0160 48.547  1.9464  45.850  4.2419  50.834  3.5966  67.511  3.1417 71.160  2.5271 -3.649628      4.031932  
1 1 1 16  2  2  o 76.770  1.7013 59.240  1.8411  56.671  3.7944  61.661  3.5764  75.137  2.5250 78.403  2.2808 -3.266083      3.402596  
1 1 1 16  2  3  o 19.358  1.6272 3.7656  0.4341  3.7151  0.9945  3.8047  0.7703  19.234  2.5852 19.481  1.9770 -0.2475586     3.254452  
1 1 1 16  2  4  o 65.673  1.8661 43.706  1.5071  42.138  4.2648  44.563  2.3308  64.663  3.2977 66.683  1.7477 -2.019714      3.732193  
1 1 1 16  2  5  o 92.477  1.9430 86.277  2.4080  84.621  5.8936  87.422  4.0715  91.626  3.2161 93.329  2.1813 -1.703247      3.886069  
1 1 1 16  2  6  o 56.445  1.9552 32.662  1.2603  30.411  3.9147  33.730  1.8588  54.871  3.5672 58.019  1.6019 -3.147682      3.910316  
1 1 1 16  2  7  o 70.196  2.0870 50.728  1.8889  45.236  4.8132  54.274  3.1089  66.869  3.5990 73.523  2.1143 -6.654297      4.174077  
1 1 1 16  2  8  o 72.579  2.3512 53.357  2.2232  53.571  5.7890  53.223  3.6093  72.481  3.9934 72.678  2.4831 -0.1971207     4.702478  
1 1 1 16  2  9  o 32.991  1.4444 10.931  0.6723  12.101  1.4035  9.8550  1.2906  34.685  2.0232 31.297  2.0618 3.387480       2.888710  
1 1 1 16  2  10 o 28.273  1.5411 8.0012  0.5943  8.5287  1.4334  7.6276  1.0152  29.024  2.4694 27.523  1.8444 1.501087       3.082114  
1 1 1 16  2  11 o 20.318  1.7180 4.1831  0.4928  4.5545  1.0254  3.8395  0.9489  21.186  2.4200 19.450  2.4393 1.736132       3.436079  
1 1 1 16  2  12 o 22.802  1.7317 5.4448  0.5359  6.5429  1.0047  4.1897  1.1485  25.411  1.9770 20.193  2.8437 5.217556       3.463399  
1 1 1 16  2  13 o 14.040  1.8253 2.0369  0.3345  1.9019  0.5518  2.2447  0.8496  13.660  2.0198 14.420  3.0409 -0.7600012     3.650589  
1 1 1 16  2  14 o 8.9289  1.4363 0.8415  0.1797  0.5471  0.3330  1.1868  0.3905  7.2371  2.1476 10.621  1.9079 -3.383652      2.872655  
1 1 1 16  2  15 o 18.584  1.3460 3.5559  0.3521  3.5016  0.7408  3.6052  0.6711  18.418  2.0110 18.750  1.7895 -0.3313046     2.691949  
1 1 1 16  2  16 o 8.4827  1.5669 0.7862  0.1901  0.7708  0.3856  0.8012  0.3749  8.3990  2.2497 8.5665  2.1815 -0.1674938     3.133741  
1 1 1 16  2  17 o 14.889  1.3466 2.3362  0.2827  2.5730  0.6010  2.1259  0.5338  15.589  1.9276 14.189  1.8809 1.400395       2.693268  
1 1 1 16  2  18 o 17.341  2.2643 3.7780  0.5077  3.8776  0.8579  3.6336  1.2440  18.543  2.3133 16.138  3.8933 2.404503       4.528688  
1 1 1 16  2  19 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 16  3  0  o 75.561  1.8568 57.039  1.9221  59.380  4.5536  55.329  3.3259  76.852  2.9626 74.270  2.2391 2.582436       3.713544  
1 1 1 16  3  1  o 18.453  1.5536 3.3874  0.3895  3.5855  0.9472  3.2490  0.6616  18.900  2.5059 18.007  1.8372 0.8929939      3.107175  
1 1 1 16  3  2  o 114.703 8.9997 138.735 6.7849  152.244 39.975  135.974 8.1718  113.229 17.652 116.176 3.5170 -2.946815      17.99934  
1 1 1 16  3  3  o 72.733  2.0038 53.320  1.9231  52.501  4.8644  53.855  3.1806  72.192  3.3691 73.274  2.1703 -1.082184      4.007617  
1 1 1 16  3  4  o 7.9921  1.9215 0.5830  0.2606  0.4456  0.5954  0.6900  0.4634  7.6940  2.8762 8.2901  2.5487 -0.5961075     3.842945  
1 1 1 16  3  5  o 105.074 2.3956 111.632 3.4277  109.841 8.0929  112.948 5.9463  104.195 3.8835 105.952 2.8061 -1.757462      4.791253  
1 1 1 16  3  6  o 59.422  1.3392 35.478  1.1218  33.585  2.2988  37.282  2.1911  57.863  1.9864 60.982  1.7965 -3.118103      2.678309  
1 1 1 16  3  7  f 57.653  1.9357 33.762  1.5323  31.294  3.4652  35.718  2.7470  55.689  3.1112 59.617  2.3039 -3.927628      3.871410  
1 1 1 16  3  8  o 33.774  1.8736 11.556  0.7705  11.353  2.2248  11.663  1.1786  33.461  3.3245 34.087  1.7288 -0.6260033     3.747129  
1 1 1 16  3  9  o 43.049  1.3442 18.494  0.7717  19.323  1.9481  17.950  1.2780  43.801  2.2238 42.297  1.5108 1.503475       2.688459  
1 1 1 16  3  10 o 31.801  1.4050 10.207  0.6077  10.121  1.4432  10.269  1.0496  31.645  2.2803 31.957  1.6422 -0.3119984     2.810068  
1 1 1 16  3  11 o 63.627  3.0246 42.523  2.6955  40.504  5.7372  44.311  5.0841  61.953  4.6303 65.302  3.8928 -3.349384      6.049248  
1 1 1 16  3  12 o 31.668  1.4796 10.180  0.6623  10.237  1.3033  10.121  1.3466  31.767  2.0513 31.569  2.1329 0.1979046      2.959216  
1 1 1 16  3  13 o 28.062  2.1729 8.1673  0.8014  7.9589  1.3087  8.4965  2.0672  27.852  2.3495 28.272  3.6559 -0.4205418     4.345774  
1 1 1 16  3  14 o 11.933  1.3987 1.5076  0.2244  1.9376  0.4527  1.0848  0.4452  13.803  1.6398 10.064  2.2663 3.739295       2.797313  
1 1 1 16  3  15 o 21.383  1.7803 4.7873  0.5315  6.0402  1.1498  3.7104  0.9883  24.025  2.3930 18.741  2.6367 5.284018       3.560680  
1 1 1 16  3  16 o 20.762  1.4986 4.4975  0.4374  4.0299  0.8065  5.0515  0.9557  19.620  2.0553 21.904  2.1815 -2.284512      2.997174  
1 1 1 16  3  17 o 25.307  1.7192 6.9334  0.6045  7.8579  1.3976  6.2286  1.0653  26.591  2.6280 24.023  2.2173 2.567430       3.438382  
1 1 1 16  3  18 o 11.790  1.6976 1.6197  0.2734  1.8846  0.5715  1.3768  0.5241  12.790  2.3195 10.790  2.4793 2.000038       3.395129  
1 1 1 16  3  19 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 16  4  0  o 100.130 2.0736 100.750 2.9328  101.913 6.0548  99.658  5.6880  100.676 3.0071 99.583  2.8559 1.093750       4.147114  
1 1 1 16  4  1  o 98.354  2.0808 97.138  2.8782  95.633  5.4000  98.856  6.1631  97.568  2.7673 99.139  3.1083 -1.570923      4.161660  
1 1 1 16  4  2  o 128.715 3.0375 167.559 5.5265  168.652 10.888  166.432 11.223  129.168 4.2146 128.261 4.3752 0.9067535      6.074936  
1 1 1 16  4  3  o 35.963  1.4734 12.760  0.7110  14.113  1.8022  11.878  1.1742  37.494  2.4033 34.432  1.7052 3.062687       2.946735  
1 1 1 16  4  4  o 98.034  2.1528 96.723  2.7234  96.913  7.2169  96.608  4.3740  97.957  3.6837 98.111  2.2291 -0.1533203     4.305641  
1 1 1 16  4  5  o 41.064  1.2051 16.856  0.6956  17.613  1.5044  16.205  1.2939  41.914  1.7946 40.214  1.6088 1.700054       2.410151  
1 1 1 16  4  6  o 23.002  1.6681 5.3234  0.5351  5.2141  1.1756  5.4146  0.9821  22.775  2.5810 23.229  2.1139 -0.4534798     3.336169  
1 1 1 16  4  7  o 60.613  1.4802 36.862  1.2598  37.416  2.7185  36.384  2.3479  61.019  2.2276 60.207  1.9499 0.8129044      2.960435  
1 1 1 16  4  8  o 45.919  1.6955 20.993  0.9820  22.167  2.7494  20.341  1.5275  46.820  2.9361 45.017  1.6966 1.803310       3.391078  
1 1 1 16  4  9  f 35.050  1.9917 12.934  0.8739  10.594  2.2652  14.404  1.4229  32.249  3.5120 37.852  1.8796 -5.603107      3.983361  
1 1 1 16  4  10 o 45.925  1.6611 19.888  0.8764  25.542  2.9754  17.527  1.2424  50.080  2.9706 41.769  1.4872 8.311817       3.322125  
1 1 1 16  4  11 o 47.587  2.3504 22.729  1.3412  25.195  4.0956  21.527  1.9943  49.064  4.1737 46.110  2.1626 2.954247       4.700737  
1 1 1 16  4  12 o 24.994  1.6457 6.5300  0.5381  7.1930  0.9129  5.5782  1.3106  26.686  1.7104 23.303  2.8120 3.382524       3.291344  
1 1 1 16  4  13 o 13.697  1.8119 2.0137  0.3188  2.1866  0.5329  1.7562  0.7938  14.675  1.8156 12.720  3.1362 1.955372       3.623840  
1 1 1 16  4  14 o 12.036  1.4695 1.4882  0.2398  1.7249  0.5613  1.3116  0.4187  12.743  2.2853 11.329  1.8480 1.413998       2.938965  
1 1 1 16  4  15 o 20.752  1.1905 4.4351  0.3369  4.5972  0.5922  4.2211  0.7817  21.270  1.3920 20.233  1.9318 1.036741       2.381073  
1 1 1 16  4  16 o 7.8760  1.6463 0.6563  0.2060  0.9351  0.4148  0.3812  0.4092  9.2344  2.2610 6.5176  2.3935 2.716832       3.292552  
1 1 1 16  4  17 o 16.234  1.5938 2.8173  0.3611  3.4896  0.8224  2.2911  0.6438  17.912  2.2956 14.556  2.2114 3.355821       3.187504  
1 1 1 16  4  18 o 15.165  1.8297 2.6944  0.3839  2.4889  0.7439  2.9135  0.7931  14.430  2.6780 15.901  2.4939 -1.470516      3.659415  
1 1 1 16  4  19 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 16  5  0  o 32.255  1.4873 10.419  0.6774  10.830  1.4135  10.041  1.3008  32.863  2.1506 31.648  2.0551 1.214890       2.974659  
1 1 1 16  5  1  o 89.651  2.0336 80.666  2.5701  83.087  5.4337  78.492  4.8769  90.909  2.9885 88.394  2.7586 2.514595       4.067115  
1 1 1 16  5  2  o 46.481  1.2527 21.629  0.8228  22.717  1.6958  20.604  1.5985  47.615  1.7807 45.347  1.7625 2.267262       2.505473  
1 1 1 16  5  3  o 11.885  1.6846 1.4575  0.2920  2.6754  0.6401  0.4358  0.5370  16.335  1.9594 7.4351  2.7408 8.899848       3.369226  
1 1 1 16  5  4  o 41.420  1.1566 17.245  0.6672  16.634  1.4651  17.755  1.2251  40.736  1.7983 42.104  1.4549 -1.367546      2.313114  
1 1 1 16  5  5  o 36.104  1.5746 12.887  0.7908  15.162  1.8355  11.164  1.3894  38.852  2.3621 33.355  2.0827 5.497070       3.149147  
1 1 1 16  5  6  o 75.440  2.2951 57.131  2.2314  58.417  5.9642  56.361  3.5652  75.973  3.9253 74.908  2.3797 1.064957       4.590289  
1 1 1 16  5  7  o 70.522  1.3870 49.722  1.3468  51.525  3.1422  48.368  2.3572  71.601  2.1943 69.443  1.6972 2.158073       2.774065  
1 1 1 16  5  8  o 51.271  1.3489 26.303  0.9727  28.305  2.1096  24.591  1.8050  53.062  1.9879 49.479  1.8240 3.583008       2.697872  
1 1 1 16  5  9  o 63.124  3.2269 42.491  2.1695  37.903  7.2007  44.469  3.1051  59.853  6.0153 66.395  2.3384 -6.542278      6.453857  
1 1 1 16  5  10 o 39.201  1.6714 15.215  0.9076  20.170  2.1278  11.530  1.5827  44.643  2.3831 33.759  2.3442 10.88383       3.342809  
1 1 1 16  5  11 f 23.912  1.5898 5.9009  0.4959  5.3397  1.2423  6.2737  0.8253  22.873  2.7157 24.952  1.6538 -2.079367      3.179692  
1 1 1 16  5  12 o 30.307  1.1348 9.3270  0.4810  10.146  0.9187  8.4266  1.0096  31.738  1.4474 28.875  1.7482 2.862669       2.269591  
1 1 1 16  5  13 f 21.164  1.4965 4.5126  0.4191  4.2965  0.6841  4.8543  1.0821  20.599  1.6606 21.728  2.4902 -1.128847      2.993070  
1 1 1 16  5  14 o 23.865  1.4042 5.9068  0.4659  4.8261  0.9490  6.9493  0.9154  21.630  2.1938 26.100  1.7536 -4.469887      2.808488  
1 1 1 16  5  15 o 11.064  1.4768 1.2599  0.2223  1.8870  0.5264  0.8015  0.3849  13.518  1.9470 8.6105  2.2209 4.907956       2.953547  
1 1 1 16  5  16 o 8.6445  1.5470 0.8075  0.1871  0.9341  0.4240  0.7076  0.3348  9.2197  2.3035 8.0693  2.0655 1.150435       3.093935  
1 1 1 16  5  17 o 6.9495  1.6056 0.5203  0.1814  0.5338  0.3488  0.5058  0.3781  7.0004  2.2219 6.8987  2.3183 0.1016932      3.211110  
1 1 1 16  5  18 o 7.4263  1.7939 0.6243  0.2312  0.7457  0.4178  0.4738  0.5177  7.9613  2.4145 6.8913  2.6536 1.070038       3.587719  
1 1 1 16  5  19 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 16  6  0  o 81.236  1.6752 66.209  1.9244  67.083  3.8854  65.352  3.8128  81.766  2.3759 80.705  2.3621 1.060059       3.350355  
1 1 1 16  6  1  o 129.412 4.0604 170.462 7.2028  173.814 16.902  167.972 12.552  130.159 6.4927 128.665 4.8777 1.494507       8.120846  
1 1 1 16  6  2  o 51.827  1.3202 27.046  0.9566  25.397  2.0475  28.492  1.7953  50.327  2.0342 53.328  1.6832 -3.001259      2.640332  
1 1 1 16  6  3  o 113.819 2.4805 130.593 3.9396  131.798 8.7216  129.601 7.1852  114.204 3.8184 113.433 3.1672 0.7715912      4.960975  
1 1 1 16  6  4  o 63.475  1.4733 40.820  1.2848  43.543  2.3135  37.418  2.8895  65.910  1.7550 61.040  2.3669 4.869553       2.946593  
1 1 1 16  6  5  o 55.536  1.5108 30.960  1.1860  31.201  2.3358  30.711  2.4093  55.760  2.0945 55.313  2.1779 0.4467506      3.021641  
1 1 1 16  6  6  o 89.531  2.2341 81.227  2.7918  85.810  5.2195  75.957  6.0025  92.332  2.8265 86.729  3.4605 5.603317       4.468100  
1 1 1 16  6  7  o 31.068  1.3353 9.8851  0.5489  8.7333  1.3287  10.696  0.9352  29.468  2.2545 32.667  1.4315 -3.198399      2.670535  
1 1 1 16  6  8  o 30.391  1.5132 9.3294  0.6302  9.0455  1.4571  9.5458  1.1105  29.955  2.4322 30.828  1.8012 -0.8733559     3.026479  
1 1 1 16  6  9  o 27.473  1.1344 7.4698  0.4142  7.0446  0.6771  8.1398  1.0667  26.504  1.2773 28.443  1.8751 -1.939213      2.268823  
1 1 1 16  6  10 o 10.639  1.9870 0.9508  0.2417  2.0629  0.9287  0.5596  0.3267  13.919  3.3678 7.3587  2.1098 6.560514       3.974055  
1 1 1 16  6  11 o 38.088  1.5554 14.496  0.8228  16.846  1.9188  12.732  1.4404  40.710  2.3567 35.466  2.0306 5.243690       3.110887  
1 1 1 16  6  12 o 12.097  1.7755 0.0000  0.0000  ?       ?       1.4798  0.4296  ?       ?      12.097  1.7755 ?              ?         
1 1 1 16  6  13 o 31.260  1.8198 10.066  0.8041  9.9014  1.6244  10.227  1.5924  30.990  2.6208 31.529  2.5254 -0.5388832     3.639529  
1 1 1 16  6  14 o 10.291  1.3763 1.0635  0.1917  1.5604  0.4721  0.7238  0.3227  12.342  1.9125 8.2396  1.9798 4.102800       2.752674  
1 1 1 16  6  15 o 10.477  1.4614 1.1985  0.2072  0.8569  0.4492  1.4910  0.3847  8.8782  2.4507 12.075  1.5928 -3.197247      2.922853  
1 1 1 16  6  16 o 9.3056  1.6046 0.9516  0.2110  0.7684  0.4159  1.1401  0.4283  8.3760  2.3738 10.235  2.1595 -1.859382      3.209127  
1 1 1 16  6  17 o 13.731  1.6638 2.1472  0.3050  2.9359  0.6224  1.3893  0.5980  16.606  1.8739 10.856  2.7499 5.750142       3.327672  
1 1 1 16  6  18 f 6.5916  1.6505 0.4558  0.1806  0.4630  0.5146  0.4520  0.2783  6.8228  2.6420 6.3603  1.9789 0.4625297      3.300919  
1 1 1 16  6  19 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 16  7  0  o 121.357 3.5573 147.898 5.8864  160.679 14.281  138.935 10.014  125.505 5.6892 117.209 4.2720 8.296486       7.114578  
1 1 1 16  7  1  o 116.392 2.8496 136.829 4.6852  134.310 9.0738  139.517 9.6871  115.313 3.9344 117.470 4.1232 -2.156677      5.699172  
1 1 1 16  7  2  o 47.950  1.0627 23.115  0.7142  24.271  1.3509  21.818  1.5152  49.233  1.3719 46.666  1.6234 2.566643       2.125494  
1 1 1 16  7  3  o 57.086  1.6875 32.699  1.3595  33.453  2.8428  32.007  2.6056  57.709  2.4631 56.464  2.3073 1.245186       3.374958  
1 1 1 16  7  4  o 82.429  2.3001 68.171  2.6667  74.540  5.7951  62.743  4.9397  85.953  3.3711 78.906  3.1301 7.046150       4.600194  
1 1 1 16  7  5  o 20.255  1.3575 4.1139  0.3878  4.5875  0.7989  3.6672  0.7536  21.389  1.8675 19.121  1.9706 2.268421       2.714920  
1 1 1 16  7  6  o 43.814  1.3539 19.241  0.8364  18.841  1.5919  19.683  1.7624  43.341  1.8365 44.288  1.9898 -0.9472427     2.707770  
1 1 1 16  7  7  o 37.802  1.1323 14.396  0.5789  14.708  0.9954  13.963  1.3836  38.312  1.2990 37.291  1.8551 1.021286       2.264701  
1 1 1 16  7  8  o 59.960  1.4258 36.005  1.1980  38.082  2.6405  34.280  2.1931  61.513  2.1463 58.406  1.8774 3.107613       2.851549  
1 1 1 16  7  9  o 12.132  1.6646 1.5273  0.2759  1.3927  0.6006  1.6418  0.5104  11.499  2.6619 12.765  1.9994 -1.265751      3.329187  
1 1 1 16  7  10 o 41.312  1.7649 15.293  0.8148  23.128  2.9948  12.365  1.1192  47.562  3.1484 35.063  1.5960 12.49815       3.529835  
1 1 1 16  7  11 o 18.379  1.5729 3.4648  0.3917  3.2133  0.9154  3.6529  0.6846  17.741  2.5798 19.016  1.8001 -1.275042      3.145703  
1 1 1 16  7  12 o 22.460  1.4519 5.1244  0.4612  5.1279  0.9239  5.1210  0.9208  22.468  2.0561 22.453  2.0505 0.1423073E-01  2.903808  
1 1 1 16  7  13 o 48.537  2.0772 24.520  1.3983  24.549  2.5187  24.483  3.1435  48.786  2.5814 48.288  3.2549 0.4982185      4.154318  
1 1 1 16  7  14 o 14.326  1.5941 2.1331  0.3132  2.6078  0.6867  1.7351  0.5758  15.899  2.1595 12.753  2.3454 3.145966       3.188184  
1 1 1 16  7  15 o 24.693  1.3216 6.2824  0.4607  5.7533  0.8866  6.8548  0.9592  23.609  1.8776 25.777  1.8605 -2.168310      2.643230  
1 1 1 16  7  16 o 12.780  1.4264 1.7391  0.2501  1.4998  0.4952  1.9832  0.5053  11.752  2.1886 13.808  1.8298 -2.056099      2.852742  
1 1 1 16  7  17 o 11.066  1.4405 1.3487  0.2188  1.6473  0.4482  1.0638  0.4277  12.450  1.7998 9.6817  2.2495 2.768359       2.880924  
1 1 1 16  7  18 o 9.4674  2.4137 1.2131  0.4132  1.4218  0.8786  1.0279  0.7800  10.043  3.5248 8.8917  3.2983 1.151360       4.827318  
1 1 1 16  8  0  o 15.091  1.2588 2.2448  0.2474  2.4435  0.6625  2.1264  0.3948  15.608  2.1222 14.573  1.3546 1.034935       2.517623  
1 1 1 16  8  1  o 17.491  0.9631 3.0591  0.2379  2.8792  0.4589  3.2529  0.4942  16.957  1.3530 18.024  1.3710 -1.066574      1.926198  
1 1 1 16  8  2  o 123.924 2.5882 154.508 4.2882  152.138 7.1608  158.046 10.690  122.965 2.9117 124.884 4.2798 -1.920059      5.176393  
1 1 1 16  8  3  o 55.271  1.4404 30.650  1.1257  31.251  2.2472  30.046  2.2555  55.817  2.0130 54.725  2.0607 1.091293       2.880749  
1 1 1 16  8  4  o 58.857  1.3130 34.781  1.0910  32.871  2.2032  36.655  2.1611  57.248  1.9243 60.466  1.7870 -3.218384      2.626087  
1 1 1 16  8  5  o 62.607  1.5026 39.333  1.3302  39.174  2.6337  39.495  2.6877  62.481  2.1076 62.733  2.1422 -0.2518959     3.005208  
1 1 1 16  8  6  o 24.886  1.4297 6.2195  0.5024  6.7153  1.0223  5.7404  0.9881  25.864  1.9763 23.908  2.0665 1.955406       2.859362  
1 1 1 16  8  7  o 85.743  1.6885 74.278  2.0226  76.707  3.7558  71.444  4.3827  87.325  2.1505 84.161  2.6038 3.164375       3.376999  
1 1 1 16  8  8  o 55.565  1.3505 30.902  1.0533  29.174  1.9385  32.959  2.3068  53.887  1.7987 57.243  2.0149 -3.355331      2.700968  
1 1 1 16  8  9  o 46.290  1.5635 21.640  0.9722  21.631  2.3812  21.646  1.6429  46.200  2.5771 46.379  1.7712 -0.1784821     3.127023  
1 1 1 16  8  10 o 51.538  1.7042 26.864  1.2241  27.617  2.7379  26.256  2.2138  52.122  2.6264 50.953  2.1724 1.169216       3.408414  
1 1 1 16  8  11 o 23.002  1.4904 5.3491  0.4802  5.6106  1.0582  5.1319  0.8791  23.491  2.2524 22.513  1.9525 0.9785118      2.980873  
1 1 1 16  8  12 o 57.189  2.5348 34.455  1.9692  34.474  3.4015  34.428  4.6765  57.678  2.9486 56.700  4.1239 0.9784546      5.069626  
1 1 1 16  8  13 o 10.095  1.4395 1.0821  0.1978  1.2458  0.3621  0.8851  0.4359  11.084  1.6335 9.1060  2.3707 1.978127       2.878999  
1 1 1 16  8  14 o 16.198  1.5235 2.6244  0.3283  3.1622  0.8644  2.2950  0.5295  17.410  2.4826 14.986  1.7665 2.423860       3.046910  
1 1 1 16  8  15 o 16.227  1.4447 2.7389  0.3300  2.3692  0.6408  3.1314  0.6804  15.072  2.1258 17.383  1.9571 -2.310222      2.889493  
1 1 1 16  8  16 o 17.386  1.5290 3.1961  0.3745  2.8815  0.7010  3.5568  0.8039  16.489  2.1257 18.284  2.1985 -1.794718      3.058053  
1 1 1 16  8  17 o 11.129  1.5938 1.3302  0.2412  2.0001  0.6019  0.8822  0.4026  13.478  2.2330 8.7802  2.2748 4.697586       3.187644  
1 1 1 16  8  18 o 6.8171  1.7885 0.5073  0.2311  0.3829  0.4452  0.6416  0.4806  6.2750  2.4517 7.3592  2.6045 -1.084210      3.576906  
1 1 1 16  9  0  o 57.907  1.4733 33.839  1.1592  34.932  2.0168  32.361  2.7263  59.043  1.7079 56.771  2.4011 2.271549       2.946587  
1 1 1 16  9  1  o 41.683  1.0685 17.259  0.6238  15.612  1.1287  19.293  1.3942  39.482  1.4294 43.884  1.5885 -4.401699      2.136972  
1 1 1 16  9  2  o 36.382  1.1321 13.262  0.5823  12.746  1.1534  13.789  1.1761  35.666  1.6169 37.098  1.5851 -1.431805      2.264278  
1 1 1 16  9  3  o 39.029  1.0352 15.178  0.5538  14.713  0.9589  15.815  1.3109  38.334  1.2508 39.725  1.6500 -1.390640      2.070450  
1 1 1 16  9  4  o 80.460  1.7320 65.062  1.9437  64.864  4.2946  65.226  3.5509  80.312  2.6737 80.609  2.2026 -0.2960815     3.464057  
1 1 1 16  9  5  o 121.384 2.9277 149.534 5.0208  152.841 9.8822  146.118 10.206  122.796 4.0238 119.971 4.2536 2.825539       5.855305  
1 1 1 16  9  6  o 50.723  1.2297 25.807  0.8783  25.968  1.8597  25.663  1.6642  50.864  1.8282 50.583  1.6450 0.2812614      2.459306  
1 1 1 16  9  7  o 60.873  1.7748 37.284  1.5180  38.678  3.2837  36.085  2.8231  61.898  2.6525 59.847  2.3586 2.051441       3.549518  
1 1 1 16  9  8  o 37.577  1.6321 14.214  0.8619  11.892  1.6373  16.795  1.8198  34.330  2.3846 40.823  2.2289 -6.492058      3.264099  
1 1 1 16  9  9  o 37.900  2.2595 14.957  1.0530  13.682  2.9153  15.677  1.6483  36.384  4.0062 39.415  2.0910 -3.030457      4.519074  
1 1 1 16  9  10 o 11.160  1.4431 1.2789  0.2225  1.1235  0.4287  1.4467  0.4628  10.350  2.1432 11.970  1.9330 -1.620073      2.886166  
1 1 1 16  9  11 o 24.725  1.5408 6.3104  0.4972  5.7640  1.2481  6.6723  0.8265  23.731  2.6296 25.718  1.6068 -1.987358      3.081635  
1 1 1 16  9  12 o 18.777  1.3718 3.5393  0.3567  3.1868  0.6221  4.0132  0.8364  17.725  1.7547 19.829  2.1090 -2.103764      2.743556  
1 1 1 16  9  13 o 16.780  1.3671 2.8885  0.3214  3.4202  0.6580  2.3807  0.6285  18.320  1.7958 15.240  2.0619 3.080477       2.734295  
1 1 1 16  9  14 f 13.001  1.4499 1.7744  0.2582  1.5384  0.5186  2.0085  0.5144  12.004  2.2434 13.997  1.8374 -1.992954      2.899785  
1 1 1 16  9  15 o 4.9939  1.2649 0.2103  0.1153  0.0981  0.2840  0.2869  0.1940  4.6961  1.9144 5.2918  1.6537 -0.5957179     2.529715  
1 1 1 16  9  16 o 8.7381  1.7128 0.7919  0.2061  0.5172  0.3238  1.2734  0.5674  6.9272  2.1304 10.549  2.6825 -3.621796      3.425553  
1 1 1 16  9  17 o 14.176  1.8619 2.3480  0.3621  2.7852  0.7251  1.9118  0.7234  15.826  2.2910 12.526  2.9357 3.299683       3.723801  
1 1 1 16  9  18 o 7.6530  1.9998 0.6185  0.2940  0.1396  0.5037  1.2899  0.7064  5.6552  2.4408 9.6509  3.1685 -3.995689      3.999582  
1 1 1 16  10 0  o 121.654 2.6878 148.386 4.4635  141.917 7.6432  157.467 10.729  118.674 3.2203 124.633 4.3043 -5.959373      5.375618  
1 1 1 16  10 1  o 44.135  1.0942 19.586  0.6754  18.634  1.4510  20.414  1.2637  43.121  1.6824 45.149  1.3995 -2.027405      2.188412  
1 1 1 16  10 2  o 83.545  2.1478 70.285  2.5356  71.129  5.2093  69.485  4.9403  84.021  3.1000 83.069  2.9736 0.9518585      4.295609  
1 1 1 16  10 3  o 129.954 2.7106 171.299 4.9133  175.708 9.0550  166.069 10.742  131.936 3.4316 127.971 4.1970 3.964890       5.421286  
1 1 1 16  10 4  o 67.550  1.4426 46.069  1.3301  47.750  2.3365  43.847  3.0877  69.024  1.6926 66.075  2.3365 2.948517       2.885137  
1 1 1 16  10 5  o 60.955  1.1810 37.174  1.0113  38.477  2.1891  36.054  1.8798  61.937  1.7672 59.974  1.5672 1.962242       2.361997  
1 1 1 16  10 6  o 18.664  1.3476 3.5217  0.3519  3.8461  0.6744  3.1677  0.7360  19.576  1.7224 17.752  2.0730 1.824421       2.695156  
1 1 1 16  10 7  o 31.461  1.3871 9.9312  0.6145  10.316  1.3123  9.5922  1.1557  32.025  2.0489 30.896  1.8703 1.129171       2.774164  
1 1 1 16  10 8  o 63.640  1.8331 40.389  1.6196  35.574  2.8333  46.814  3.7808  59.337  2.3875 67.943  2.7823 -8.606537      3.666227  
1 1 1 16  10 9  o 15.584  1.6442 2.5788  0.3324  1.4521  0.6372  3.8076  0.6950  11.723  2.7604 19.446  1.7872 -7.722468      3.288384  
1 1 1 16  10 10 o 72.330  3.4515 51.840  2.9743  69.876  9.6396  43.791  4.3015  79.497  6.0629 65.163  3.3006 14.33460       6.903057  
1 1 1 16  10 11 o 7.6575  1.7575 0.5449  0.2096  0.8512  0.5386  0.3498  0.3431  9.0642  2.7398 6.2507  2.2019 2.813548       3.514928  
1 1 1 16  10 12 o 9.7039  1.1901 0.9333  0.1546  1.4201  0.3823  0.6027  0.2596  11.846  1.6136 7.5622  1.7499 4.283410       2.380295  
1 1 1 16  10 13 o 19.801  1.4463 4.0908  0.3944  4.7459  0.7476  3.3591  0.8351  21.580  1.7321 18.023  2.3167 3.557367       2.892604  
1 1 1 16  10 14 o 9.2286  1.5256 0.9121  0.2101  0.4697  0.4255  1.3436  0.4150  7.0156  2.4538 11.441  1.8135 -4.425853      3.051213  
1 1 1 16  10 15 o 16.484  1.5321 2.8690  0.3546  3.1442  0.6936  2.5812  0.7253  17.357  1.9981 15.612  2.3230 1.744941       3.064133  
1 1 1 16  10 16 f 12.729  1.5788 1.7354  0.2747  2.1779  0.6338  1.3969  0.4849  14.224  2.2280 11.233  2.2375 2.991242       3.157583  
1 1 1 16  10 17 o 5.9829  1.3099 0.3367  0.1408  0.6744  0.2926  0.0234  0.2715  7.7540  1.8995 4.2118  1.8043 3.542183       2.619821  
1 1 1 16  10 18 o 7.4464  1.8968 0.6631  0.2620  0.4694  0.5545  0.8366  0.4969  6.7651  2.7074 8.1276  2.6574 -1.362515      3.793648  
1 1 1 16  11 0  o 67.778  1.1886 45.903  1.1358  42.912  2.1429  49.277  2.4167  65.439  1.6373 70.117  1.7234 -4.677422      2.377133  
1 1 1 16  11 1  o 27.651  1.2542 7.7471  0.4802  6.8897  1.0415  8.4806  0.8909  26.207  1.9870 29.094  1.5311 -2.887251      2.508458  
1 1 1 16  11 2  o 53.860  1.3648 29.083  1.0286  28.942  1.8954  29.250  2.2494  53.731  1.7637 53.989  2.0832 -0.2581253     2.729531  
1 1 1 16  11 3  o 93.690  1.7963 88.249  2.3788  90.109  4.7113  86.352  4.8050  94.697  2.4875 92.683  2.5922 2.014061       3.592674  
1 1 1 16  11 4  o 70.003  1.4009 49.295  1.3587  50.249  2.4498  48.106  3.0506  70.794  1.7302 69.213  2.2038 1.581779       2.801832  
1 1 1 16  11 5  o 14.671  1.3203 2.1364  0.2679  2.3624  0.6280  1.9683  0.4671  15.334  2.0478 14.008  1.6672 1.326236       2.640677  
1 1 1 16  11 6  o 52.981  1.4040 28.263  0.9702  28.422  1.5802  28.010  2.5136  53.235  1.4841 52.727  2.3836 0.5081291      2.807905  
1 1 1 16  11 7  o 59.878  1.9524 36.357  1.6443  38.312  3.1706  34.251  3.4158  61.598  2.5736 58.158  2.9367 3.440910       3.904807  
1 1 1 16  11 8  o 35.912  1.4447 12.611  0.6783  11.339  1.0742  14.791  1.8403  33.587  1.5991 38.236  2.4065 -4.649517      2.889335  
1 1 1 16  11 9  o 23.225  1.6673 5.4631  0.5392  5.4694  1.2000  5.4580  0.9791  23.207  2.5853 23.243  2.1062 -0.3547478E-01 3.334646  
1 1 1 16  11 10 o 36.758  1.7461 12.677  0.8260  18.921  2.4306  9.4620  1.2513  42.958  2.8291 30.558  2.0473 12.39987       3.492155  
1 1 1 16  11 11 o 24.000  1.3915 5.9222  0.4628  4.7912  0.9519  6.9926  0.9009  21.698  2.1936 26.302  1.7125 -4.604292      2.782907  
1 1 1 16  11 12 o 6.8356  1.6209 0.4365  0.1741  0.5663  0.4588  0.3572  0.2806  7.6180  2.5535 6.0533  1.9971 1.564660       3.241771  
1 1 1 16  11 13 o 6.3195  1.4307 0.4028  0.1447  0.4229  0.2815  0.3815  0.2978  6.4189  1.9888 6.2202  2.0572 0.1987286      2.861360  
1 1 1 16  11 14 o 17.764  1.1927 3.1719  0.2920  3.7339  0.7008  2.7704  0.5006  19.047  1.8396 16.481  1.5187 2.565786       2.385447  
1 1 1 16  11 15 o 9.2872  1.6006 0.9438  0.2083  0.8571  0.4004  1.0379  0.4343  8.8430  2.2562 9.7314  2.2708 -0.8883877     3.201120  
1 1 1 16  11 16 o 9.7631  1.7608 1.0932  0.2428  1.1738  0.4342  0.9909  0.5509  10.269  2.1802 9.2570  2.7656 1.012149       3.521620  
1 1 1 16  11 17 o 7.2395  1.7565 0.5561  0.1935  0.7563  0.5866  0.4576  0.2887  8.0559  2.8748 6.4231  2.0190 1.632764       3.512938  
1 1 1 16  11 18 o 7.7277  1.8914 0.7152  0.2247  0.8648  0.7328  0.6491  0.3240  8.0829  3.1480 7.3725  2.0974 0.7104306      3.782728  
1 1 1 16  12 0  o 53.023  1.0635 28.179  0.7958  27.808  1.6458  28.526  1.5410  52.682  1.5620 53.365  1.4438 -0.6830063     2.127075  
1 1 1 16  12 1  o 60.935  1.3751 37.269  1.1804  36.695  2.4724  37.793  2.2590  60.476  2.0441 61.394  1.8397 -0.9173126     2.750102  
1 1 1 16  12 2  o 88.495  2.0813 78.769  2.6007  76.632  5.0008  81.085  5.4187  87.261  2.8654 89.729  3.0195 -2.467789      4.162679  
1 1 1 16  12 3  o 94.140  2.0189 89.232  2.6876  90.110  5.3671  88.351  5.3835  94.608  2.8365 93.671  2.8736 0.9365005      4.037737  
1 1 1 16  12 4  o 51.759  1.2317 26.874  0.9014  27.702  1.8144  26.057  1.7914  52.553  1.7262 50.965  1.7575 1.587669       2.463456  
1 1 1 16  12 5  o 51.507  1.4120 26.638  1.0277  25.453  1.9947  27.897  2.1200  50.329  1.9817 52.686  2.0119 -2.357273      2.824004  
1 1 1 16  12 6  o 38.596  1.0747 14.968  0.5852  15.695  1.1490  14.212  1.1926  39.560  1.4522 37.633  1.5845 1.926144       2.149335  
1 1 1 16  12 7  o 21.757  1.5379 4.6689  0.4638  3.6003  0.8080  6.1087  1.0887  18.901  2.1374 24.613  2.2117 -5.712236      3.075699  
1 1 1 16  12 8  o 24.604  1.4444 6.0989  0.4950  6.0314  0.8965  6.1822  1.1051  24.473  1.8316 24.734  2.2340 -0.2617950     2.888873  
1 1 1 16  12 9  o 35.317  2.6078 13.079  1.1769  12.208  3.0774  13.618  1.9058  34.052  4.5187 36.583  2.6047 -2.531136      5.215673  
1 1 1 16  12 10 o 37.233  1.6330 13.177  0.7894  18.570  2.2615  10.284  1.2127  42.591  2.6549 31.876  1.9023 10.71563       3.266029  
1 1 1 16  12 11 o 28.802  1.5884 8.5774  0.6273  7.6801  1.4017  9.3042  1.1354  27.330  2.5644 30.275  1.8751 -2.945358      3.176871  
1 1 1 16  12 12 o 22.846  1.2538 5.3098  0.4044  5.6749  0.8093  4.9452  0.8082  23.644  1.7114 22.048  1.8328 1.596354       2.507539  
1 1 1 16  12 13 o 30.080  1.6582 9.3895  0.7053  9.1234  1.3956  9.6614  1.4257  29.645  2.3539 30.515  2.3361 -0.8700027     3.316320  
1 1 1 16  12 14 o 6.9553  1.4742 0.5055  0.1615  0.3468  0.3498  0.6416  0.3000  6.1816  2.2187 7.7289  1.9417 -1.547316      2.948337  
1 1 1 16  12 15 o 7.5690  1.5188 0.6146  0.1672  0.5615  0.2953  0.6840  0.3856  7.2109  1.9856 7.9271  2.2987 -0.7162275     3.037530  
1 1 1 16  12 16 o 17.898  2.5863 4.0195  0.6154  3.7050  1.0614  4.4535  1.4648  17.568  3.1336 18.228  4.1153 -0.6597385     5.172536  
1 1 1 16  12 17 o 6.7126  1.6757 0.4554  0.2114  0.7269  0.4168  0.1760  0.4289  7.8537  2.4174 5.5716  2.3211 2.282114       3.351341  
1 1 1 16  12 18 o 5.8128  1.7355 0.1923  0.2543  0.5295  0.5290  -0.1199 0.4896  6.7637  2.6647 4.8619  2.2244 1.901802       3.471056  
1 1 1 16  13 0  o 7.9862  1.6238 0.5867  0.2286  -0.0395 0.5255  1.0687  0.4045  5.8350  2.5052 10.137  2.0667 -4.302510      3.247670  
1 1 1 16  13 1  o 23.528  1.3105 5.5473  0.4347  4.9027  0.8403  6.2382  0.9006  22.111  1.9002 24.944  1.8053 -2.833691      2.621053  
1 1 1 16  13 2  o 64.017  1.3363 41.069  1.1919  41.481  2.6558  40.733  2.1624  64.290  2.0655 63.744  1.6962 0.5452232      2.672676  
1 1 1 16  13 3  o 25.005  1.4218 6.2780  0.5027  6.1225  0.9999  6.4352  1.0111  24.693  2.0247 25.317  1.9968 -0.6241970     2.843677  
1 1 1 16  13 4  o 74.794  1.9285 57.103  1.8639  59.291  3.0399  53.636  4.8183  76.823  1.9785 72.765  3.3108 4.057274       3.856960  
1 1 1 16  13 5  o 51.317  1.3375 26.543  0.9657  28.179  1.8713  24.798  1.9954  52.972  1.7663 49.662  2.0089 3.309925       2.674978  
1 1 1 16  13 6  o 39.405  1.2075 15.537  0.6664  14.898  1.2189  16.307  1.4701  38.527  1.5819 40.284  1.8247 -1.756451      2.414944  
1 1 1 16  13 7  o 117.308 4.3508 148.680 7.0879  156.525 13.101  139.433 15.443  121.658 5.3842 112.958 6.8357 8.699928       8.701572  
1 1 1 16  13 8  o 30.014  1.4409 9.0322  0.5730  8.8050  0.9423  9.3848  1.4622  29.589  1.5924 30.439  2.4018 -0.8493462     2.881720  
1 1 1 16  13 9  o 31.930  2.1194 10.959  0.8672  8.2717  2.0818  12.878  1.4864  28.201  3.6909 35.659  2.0842 -7.457693      4.238730  
1 1 1 16  13 10 o 11.547  2.2015 1.3581  0.3463  1.8284  0.9249  1.0767  0.5534  13.021  3.4827 10.074  2.6938 2.946355       4.402945  
1 1 1 16  13 11 o 58.592  3.0730 37.866  2.4387  33.474  5.5324  41.327  4.3612  54.661  5.0606 62.524  3.4876 -7.862820      6.146038  
1 1 1 16  13 12 o 27.978  1.3734 8.0469  0.5389  8.7400  1.0412  7.3033  1.1169  29.284  1.7777 26.672  2.0938 2.611963       2.746737  
1 1 1 16  13 13 o 18.265  1.4337 3.4247  0.3647  4.4106  0.7926  2.5845  0.6755  20.721  1.9126 15.810  2.1364 4.911181       2.867448  
1 1 1 16  13 14 o 10.552  1.4279 1.1741  0.2012  1.3627  0.4731  1.0345  0.3499  11.243  2.1817 9.8607  1.8428 1.382532       2.855841  
1 1 1 16  13 15 f 18.390  1.5680 3.5991  0.3808  3.6562  0.9626  3.5616  0.6301  18.272  2.6339 18.508  1.7021 -0.2361088     3.136058  
1 1 1 16  13 16 o 8.2569  1.5940 0.7778  0.1928  0.8892  0.3849  0.6659  0.3864  8.8479  2.1854 7.6660  2.3212 1.181900       3.188091  
1 1 1 16  13 17 o 8.3177  2.0795 0.8703  0.3059  0.8370  0.6364  0.9011  0.5892  8.1978  2.9874 8.4375  2.8936 -0.2397366     4.159005  
1 1 1 16  14 0  o 40.433  1.1813 16.366  0.6704  16.685  1.4520  16.092  1.2454  40.793  1.7798 40.074  1.5538 0.7193947      2.362608  
1 1 1 16  14 1  o 61.798  1.4310 38.495  1.2364  40.390  2.3171  36.327  2.6510  63.457  1.8257 60.139  2.2041 3.318123       2.862051  
1 1 1 16  14 2  o 5.6640  1.7221 -0.0232 0.2372  0.0506  0.3891  -0.1383 0.6075  5.2859  2.2070 6.0421  2.6443 -0.7561936     3.444299  
1 1 1 16  14 3  o 48.631  1.5923 23.881  1.0768  24.694  1.9723  22.902  2.3717  49.578  1.9891 47.683  2.4870 1.895512       3.184574  
1 1 1 16  14 4  o 84.851  1.7607 72.964  2.0464  75.291  3.6153  69.928  4.7158  86.521  2.0893 83.182  2.8346 3.338593       3.521409  
1 1 1 16  14 5  o 61.284  1.6753 37.976  1.4410  39.797  2.7421  35.960  3.0371  62.874  2.1807 59.694  2.5439 3.179264       3.350625  
1 1 1 16  14 6  o 55.853  2.0713 31.632  1.6328  32.808  3.4222  30.558  3.1227  56.821  3.0114 54.885  2.8447 1.935471       4.142557  
1 1 1 16  14 7  o 30.973  1.1684 9.6224  0.5095  10.122  1.0936  9.1864  0.9537  31.716  1.7241 30.230  1.5775 1.486366       2.336858  
1 1 1 16  14 8  o 18.459  1.2625 3.4335  0.3295  3.3659  0.6476  3.5035  0.6707  18.275  1.7719 18.642  1.7989 -0.3675385     2.524989  
1 1 1 16  14 9  o 16.794  1.2815 2.8453  0.3022  2.9297  0.6542  2.7729  0.5618  17.014  1.9226 16.574  1.6948 0.4392490      2.562956  
1 1 1 16  14 10 o 22.441  1.2977 4.9624  0.3824  4.4988  0.6100  5.7412  1.0247  21.128  1.4436 23.754  2.1569 -2.626019      2.595455  
1 1 1 16  14 11 o 21.754  1.4072 4.8155  0.4315  4.8566  0.9077  4.7782  0.8225  21.825  2.0794 21.684  1.8966 0.1418457      2.814451  
1 1 1 16  14 12 o 15.409  1.3031 2.4752  0.2741  1.7185  0.5410  3.2524  0.5557  12.925  2.0930 17.893  1.5529 -4.968474      2.606156  
1 1 1 16  14 13 o 20.312  1.1953 4.2178  0.3389  4.2852  0.7506  4.1623  0.6178  20.417  1.8382 20.207  1.5286 0.2097797      2.390689  
1 1 1 16  14 14 o 5.7960  1.4490 0.2568  0.1633  -0.0769 0.4162  0.4724  0.2688  4.9364  2.1744 6.6556  1.9158 -1.719261      2.898009  
1 1 1 16  14 15 o 11.916  1.4434 1.5166  0.2149  1.5980  0.5776  1.4683  0.3421  11.901  2.5055 11.932  1.4337 -0.3088570E-01 2.886723  
1 1 1 16  14 16 o 6.9972  1.3440 0.5194  0.1261  0.6830  0.3522  0.4282  0.1963  7.7379  2.1817 6.2564  1.5701 1.481590       2.687965  
1 1 1 16  14 17 o 11.068  2.6195 1.8482  0.4577  1.6247  0.7128  2.2492  1.2790  10.894  3.1143 11.242  4.2130 -0.3482151     5.239086  
1 1 1 16  15 0  o 38.050  1.1040 14.605  0.5828  15.383  1.0682  13.671  1.2825  39.184  1.3631 36.916  1.7370 2.267967       2.208000  
1 1 1 16  15 1  o 34.407  1.2862 11.882  0.6256  12.375  1.2637  11.399  1.2391  35.115  1.7994 33.699  1.8384 1.416412       2.572464  
1 1 1 16  15 2  o 90.886  2.3139 83.798  2.9291  84.967  5.3514  82.386  6.4708  91.706  2.9177 90.066  3.5923 1.639999       4.627879  
1 1 1 16  15 3  o 23.197  1.3160 5.4038  0.4314  5.0737  0.8448  5.7484  0.8816  22.472  1.8796 23.922  1.8426 -1.449898      2.632086  
1 1 1 16  15 4  o 75.596  1.6603 57.674  1.7237  58.217  3.0366  56.962  3.9868  76.089  1.9954 75.104  2.6542 0.9849243      3.320590  
1 1 1 16  15 5  o 59.352  2.3067 36.238  1.8542  38.431  3.2470  33.318  4.3225  61.645  2.6336 57.059  3.7877 4.586254       4.613348  
1 1 1 16  15 6  o 52.777  1.6744 28.290  1.2020  28.935  2.0892  27.416  2.8302  53.584  1.9495 51.969  2.7229 1.614223       3.348855  
1 1 1 16  15 7  o 16.698  1.4217 2.7951  0.3331  3.0847  0.7354  2.5553  0.6090  17.476  2.1040 15.919  1.9127 1.556474       2.843458  
1 1 1 16  15 8  o 13.531  1.3316 1.8598  0.2528  2.0498  0.4931  1.6599  0.5188  14.255  1.7295 12.807  2.0253 1.447696       2.663250  
1 1 1 16  15 9  o 14.214  1.5322 2.0928  0.2977  1.9033  0.6235  2.2660  0.5698  13.469  2.4008 14.960  1.9044 -1.491642      3.064426  
1 1 1 16  15 10 o 6.1512  1.5860 0.3132  0.1809  0.3892  0.3405  0.2271  0.3859  6.4255  2.1999 5.8768  2.2853 0.5487351      3.172047  
1 1 1 16  15 11 o 21.407  1.1817 4.6446  0.3563  4.0237  0.6821  5.3235  0.7458  19.903  1.7135 22.911  1.6277 -3.007450      2.363392  
1 1 1 16  15 12 o 28.135  1.5371 8.1742  0.6113  8.4533  1.2244  7.8959  1.2209  28.629  2.1384 27.641  2.2085 0.9880352      3.074149  
1 1 1 16  15 13 o 8.0800  1.6507 0.6943  0.2045  0.9110  0.4151  0.4840  0.4031  9.1576  2.2739 7.0025  2.3935 2.155033       3.301423  
1 1 1 16  15 14 o 10.965  1.4248 1.2804  0.2142  1.2294  0.4569  1.3254  0.4033  10.619  2.2232 11.312  1.7827 -0.6935234     2.849696  
1 1 1 16  15 15 o 14.435  1.2987 2.2036  0.2649  2.1318  0.5326  2.2746  0.5272  14.184  1.8774 14.687  1.7949 -0.5030146     2.597361  
1 1 1 16  15 16 o 14.754  1.9234 2.6105  0.3849  2.2966  0.8247  2.8852  0.7217  13.470  3.1201 16.037  2.2501 -2.567163      3.846816  
1 1 1 16  15 17 o 11.871  3.0104 2.4549  0.5982  1.7052  0.9468  3.7412  1.6246  10.395  3.6581 13.347  4.7820 -2.951485      6.020743  
1 1 1 16  16 0  f 75.201  1.8070 56.710  1.9058  53.132  3.4881  61.019  4.2011  72.635  2.4011 77.767  2.7011 -5.132462      3.614047  
1 1 1 16  16 1  o 39.937  1.1012 16.015  0.6132  16.165  1.1212  15.835  1.3532  40.155  1.3961 39.719  1.7035 0.4365234      2.202494  
1 1 1 16  16 2  o 31.440  1.4020 9.8948  0.6210  8.9139  1.1639  11.017  1.3312  29.779  1.9542 33.101  2.0109 -3.321846      2.804021  
1 1 1 16  16 3  o 36.791  1.2728 13.713  0.6449  14.545  1.1645  12.680  1.4451  38.076  1.5292 35.506  2.0350 2.569454       2.545545  
1 1 1 16  16 4  o 24.845  1.5140 6.2670  0.5092  6.5223  0.8831  5.9194  1.2024  25.478  1.7330 24.212  2.4831 1.266588       3.028075  
1 1 1 16  16 5  o 66.527  2.1819 45.160  2.0474  47.075  4.0010  43.153  4.1930  68.030  2.9406 65.024  3.2242 3.006424       4.363802  
1 1 1 16  16 6  o 44.016  1.7862 20.057  0.9881  21.227  1.5803  18.106  2.6364  45.926  1.7205 42.106  3.1307 3.819229       3.572314  
1 1 1 16  16 7  o 13.146  1.1311 1.7116  0.2063  2.0065  0.4836  1.4922  0.3598  14.111  1.7137 12.181  1.4769 1.929946       2.262297  
1 1 1 16  16 8  o 20.948  1.3790 4.4508  0.4073  4.8498  0.8163  4.0534  0.8130  21.898  1.8640 19.998  2.0327 1.899969       2.757976  
1 1 1 16  16 9  o 45.043  2.6223 21.544  1.6206  23.326  2.9438  19.361  3.6054  47.465  3.1010 42.621  4.2296 4.843601       5.244602  
1 1 1 16  16 10 o 6.8303  1.5909 0.4217  0.1753  0.7089  0.4357  0.2283  0.2934  8.2488  2.4584 5.4118  2.0199 2.836986       3.181809  
1 1 1 16  16 11 f 16.066  1.4993 2.6538  0.3304  2.6603  0.7691  2.6488  0.5792  16.021  2.4002 16.111  1.7975 -0.9041405E-01 2.998664  
1 1 1 16  16 12 o 28.732  1.7341 8.6101  0.6967  8.3691  1.2735  8.9013  1.5382  28.392  2.2428 29.072  2.6455 -0.6801529     3.468213  
1 1 1 16  16 13 o 7.3728  1.5564 0.5398  0.1878  0.9163  0.4051  0.2144  0.3502  9.1745  2.2271 5.5710  2.1747 3.603531       3.112826  
1 1 1 16  16 14 o 19.718  1.2607 4.0742  0.3481  4.5396  0.6790  3.5848  0.7142  20.949  1.6206 18.487  1.9316 2.461761       2.521369  
1 1 1 16  16 15 o 4.6852  1.3950 0.0684  0.1550  0.0202  0.3647  0.1040  0.2695  4.8177  2.0780 4.5527  1.8617 0.2649598      2.790010  
1 1 1 16  16 16 o 7.4491  1.8873 0.6162  0.2369  0.7084  0.6521  0.5636  0.3720  7.8746  2.9933 7.0236  2.2995 0.8510351      3.774629  
1 1 1 16  16 17 o 7.0891  1.9750 0.5996  0.2754  0.7848  0.7179  0.4843  0.4469  7.6850  3.0785 6.4933  2.4751 1.191684       3.950092  
1 1 1 16  17 0  o 52.276  1.5121 27.659  1.0550  28.346  1.7809  26.662  2.5885  53.139  1.6757 51.412  2.5174 1.726074       3.024153  
1 1 1 16  17 1  o 15.066  1.7455 2.4516  0.3417  3.4094  0.6656  1.4416  0.7020  18.423  1.8065 11.710  2.9873 6.712856       3.491016  
1 1 1 16  17 2  o 74.026  1.7516 55.356  1.8121  56.148  3.3471  54.422  3.9515  74.663  2.2415 73.390  2.6922 1.272812       3.503117  
1 1 1 16  17 3  o 30.099  1.3863 9.1330  0.5886  9.7605  1.1664  8.4938  1.1880  31.153  1.8721 29.045  2.0451 2.107655       2.772589  
1 1 1 16  17 4  o 11.599  1.4474 1.3160  0.2243  1.8907  0.5722  0.9455  0.3689  13.691  2.0898 9.5073  2.0031 4.184058       2.894761  
1 1 1 16  17 5  o 13.556  1.5084 1.8929  0.2760  1.9738  0.5028  1.7945  0.6117  14.001  1.7956 13.111  2.4241 0.8902979      3.016733  
1 1 1 16  17 6  o 44.084  1.5749 19.685  0.9805  20.959  1.9674  18.419  1.9546  45.523  2.1608 42.645  2.2917 2.877769       3.149808  
1 1 1 16  17 7  o 23.303  1.0488 5.5384  0.3392  4.5382  0.6994  6.4806  0.6588  21.215  1.6485 25.391  1.2972 -4.176815      2.097669  
1 1 1 16  17 8  o 29.128  1.2562 8.5818  0.5164  8.4324  1.0654  8.7224  1.0020  28.869  1.8453 29.386  1.7049 -0.5172615     2.512311  
1 1 1 16  17 9  o 10.204  0.9654 0.9423  0.1171  0.7455  0.1665  1.4083  0.3942  8.6156  0.9665 11.792  1.6715 -3.175931      1.930850  
1 1 1 16  17 10 o 36.108  1.6250 13.386  0.8295  12.869  1.6328  13.921  1.6860  35.395  2.3066 36.821  2.2895 -1.425137      3.249936  
1 1 1 16  17 11 o 33.018  1.7845 11.415  0.8239  12.026  1.5520  10.722  1.7563  34.091  2.2763 31.944  2.7489 2.146299       3.569045  
1 1 1 16  17 12 o 10.008  1.3820 1.0589  0.1910  0.6037  0.3532  1.5950  0.4160  7.5338  2.2051 12.481  1.6666 -4.947466      2.764052  
1 1 1 16  17 13 o 14.325  1.4486 2.1473  0.2934  2.0698  0.5800  2.2267  0.5937  14.059  2.0627 14.591  2.0346 -0.5322094     2.897258  
1 1 1 16  17 14 o 21.106  1.6525 4.5908  0.4527  5.9585  1.2685  3.8319  0.7038  23.123  2.7430 19.088  1.8435 4.034746       3.304942  
1 1 1 16  17 15 o 12.559  1.3642 1.6939  0.2398  1.8322  0.5337  1.5810  0.4353  12.957  2.0594 12.162  1.7897 0.7957840      2.728410  
1 1 1 16  17 16 o 7.9920  1.9119 0.7671  0.2488  1.1074  0.6147  0.5357  0.4179  9.1498  2.9542 6.8341  2.4278 2.315632       3.823833  
1 1 1 16  18 0  o 48.099  1.2508 23.166  0.8475  21.737  1.5892  24.798  1.8160  46.523  1.7079 49.675  1.8279 -3.152081      2.501631  
1 1 1 16  18 1  o 40.663  1.7991 16.738  1.0248  17.167  1.9174  16.246  2.2016  41.258  2.3237 40.068  2.7474 1.189720       3.598251  
1 1 1 16  18 2  o 48.073  1.3887 23.282  0.9433  23.865  1.8625  22.684  1.9115  48.692  1.9126 47.455  2.0140 1.236462       2.777406  
1 1 1 16  18 3  o 12.760  1.3429 1.5400  0.2254  2.1586  0.6280  1.1936  0.3517  14.624  2.1470 10.897  1.6138 3.727841       2.685882  
1 1 1 16  18 4  o 29.198  1.3689 8.5655  0.5602  8.9518  1.2301  8.2424  1.0287  29.785  2.0650 28.611  1.7977 1.173307       2.737879  
1 1 1 16  18 5  o 42.570  1.3571 18.276  0.8120  18.213  1.5254  18.348  1.7365  42.514  1.7939 42.625  2.0370 -0.1101456     2.714287  
1 1 1 16  18 6  o 34.052  1.4628 11.824  0.6880  12.477  1.2490  11.022  1.5316  35.162  1.7761 32.941  2.3247 2.221066       2.925561  
1 1 1 16  18 7  o 29.470  1.3416 8.8808  0.5448  9.5718  0.9927  8.0403  1.2073  30.803  1.6113 28.137  2.1455 2.666260       2.683177  
1 1 1 16  18 8  o 14.523  1.1184 2.1283  0.2295  2.0587  0.4459  2.2023  0.4731  14.280  1.5612 14.766  1.6019 -0.4859085     2.236866  
1 1 1 16  18 9  o 36.124  1.6755 13.077  0.7925  12.057  1.2663  14.784  2.1179  34.462  1.8373 37.787  2.8025 -3.324909      3.351061  
1 1 1 16  18 10 o 35.870  1.8586 13.449  0.9181  13.624  1.6337  13.223  2.0961  36.339  2.2479 35.402  2.9604 0.9364510      3.717166  
1 1 1 16  18 11 o 6.3552  1.5102 0.3929  0.1609  0.4608  0.3310  0.3287  0.3132  6.7352  2.1673 5.9753  2.1038 0.7598634      3.020463  
1 1 1 16  18 12 o 30.064  2.1748 9.8347  0.9240  9.5049  1.7954  10.184  1.9039  29.578  3.0350 30.551  3.1158 -0.9734287     4.349684  
1 1 1 16  18 13 o 13.827  1.9226 2.1760  0.3560  2.6072  0.6428  1.6407  0.7980  15.772  2.0377 11.882  3.2608 3.889638       3.845193  
1 1 1 16  18 14 o 6.3324  1.5208 0.4087  0.1572  0.4525  0.3903  0.3791  0.2632  6.6670  2.3484 5.9979  1.9329 0.6691184      3.041545  
1 1 1 16  18 15 o 9.1703  1.2820 0.9109  0.1568  0.8510  0.2663  0.9967  0.3816  8.9912  1.4810 9.3493  2.0931 -0.3581219     2.564058  
1 1 1 16  18 16 o 8.7431  1.9012 0.9848  0.2578  1.0088  0.5071  0.9600  0.5243  8.8705  2.6540 8.6157  2.7231 0.2547922      3.802470  
1 1 1 16  19 0  f 52.284  1.6362 27.742  1.2001  29.799  2.3063  25.511  2.5022  54.355  2.1215 50.212  2.4916 4.142864       3.272448  
1 1 1 16  19 1  o 20.906  1.4643 4.4229  0.4301  4.1468  0.8975  4.6769  0.8259  20.265  2.2144 21.547  1.9165 -1.282623      2.928584  
1 1 1 16  19 2  o 46.907  1.5935 22.281  1.0464  22.834  1.9517  21.643  2.2558  47.577  2.0511 46.237  2.4393 1.340023       3.187025  
1 1 1 16  19 3  o 56.241  1.8441 32.120  1.4636  32.791  2.8452  31.410  3.0142  56.879  2.5011 55.602  2.7105 1.276375       3.688114  
1 1 1 16  19 4  f 58.901  1.9154 35.305  1.5955  35.404  3.1756  35.205  3.2064  58.991  2.6916 58.812  2.7259 0.1790924      3.830875  
1 1 1 16  19 5  o 27.654  1.1879 7.6558  0.4615  8.6441  1.0126  6.8280  0.8481  29.276  1.7294 26.032  1.6290 3.244112       2.375766  
1 1 1 16  19 6  o 24.461  1.0849 6.0310  0.3752  5.7785  0.7436  6.2881  0.7572  23.942  1.5529 24.981  1.5155 -1.038158      2.169857  
1 1 1 16  19 7  o 37.120  1.6761 14.128  0.8672  14.888  1.6140  13.246  1.8744  38.280  2.1081 35.959  2.6063 2.320942       3.352124  
1 1 1 16  19 8  o 16.012  1.2956 2.4783  0.2708  2.0761  0.4226  3.1959  0.7540  14.336  1.4738 17.689  2.1312 -3.353459      2.591200  
1 1 1 16  19 9  o 6.5274  1.4445 0.4224  0.1449  0.4863  0.2287  0.3119  0.3955  6.7882  1.6890 6.2666  2.3440 0.5216804      2.889072  
1 1 1 16  19 10 o 27.190  1.6053 7.6441  0.6132  7.5678  1.1479  7.7316  1.3165  27.103  2.1177 27.276  2.4133 -0.1726494     3.210699  
1 1 1 16  19 11 o 24.789  1.5495 6.4185  0.5366  5.1161  1.0400  7.8068  1.1086  22.106  2.3522 27.471  2.0178 -5.364218      3.099091  
1 1 1 16  19 12 o 8.4495  1.7038 0.7799  0.2135  0.7458  0.4172  0.8157  0.4372  8.2731  2.3884 8.6259  2.4306 -0.3528843     3.407680  
1 1 1 16  19 13 o 5.0855  1.5013 0.1089  0.1595  0.1005  0.4758  0.1131  0.2399  5.7267  2.4182 4.4443  1.7800 1.282461       3.002643  
1 1 1 16  19 14 o 8.9071  1.3648 0.8646  0.1721  1.2178  0.3727  0.5618  0.3197  10.714  1.7395 7.1004  2.1036 3.613469       2.729662  
1 1 1 16  19 15 f 13.391  1.7678 2.1339  0.3157  2.2491  0.5591  1.9844  0.7250  14.273  1.9586 12.509  2.9436 1.764505       3.535604  
1 1 1 16  19 16 o 8.4779  3.3657 1.0817  0.8499  1.0817  0.8499  ?       ?       8.4779  3.3657 ?       ?      ?              ?         
1 1 1 16  20 0  o 25.932  1.3765 6.7840  0.5043  6.4979  1.0166  7.0655  1.0005  25.384  2.0025 26.481  1.8891 -1.097727      2.752969  
1 1 1 16  20 1  o 45.964  1.4511 21.368  0.9362  22.058  1.7706  20.593  1.9867  46.784  1.8923 45.143  2.2005 1.641224       2.902201  
1 1 1 16  20 2  o 48.546  1.7353 23.889  1.1909  23.829  2.3449  23.952  2.4200  48.493  2.4178 48.599  2.4898 -0.1057892     3.470581  
1 1 1 16  20 3  o 27.178  1.3332 7.4510  0.5043  7.4382  0.9142  7.4668  1.1246  27.176  1.6820 27.179  2.0689 -0.2923965E-02 2.666339  
1 1 1 16  20 4  o 65.106  2.4719 43.900  2.2755  45.192  4.5902  42.629  4.5125  66.071  3.4737 64.142  3.5176 1.928864       4.943711  
1 1 1 16  20 5  o 14.694  1.1730 2.1765  0.2435  2.0934  0.4693  2.2660  0.5059  14.405  1.6288 14.982  1.6884 -0.5771360     2.345971  
1 1 1 16  20 6  o 17.315  1.3457 3.0322  0.3281  3.4866  0.6872  2.6169  0.6279  18.561  1.8513 16.069  1.9537 2.491629       2.691498  
1 1 1 16  20 7  o 26.023  1.1860 6.8759  0.4342  7.1784  0.8346  6.5478  0.9051  26.642  1.5664 25.404  1.7814 1.238703       2.372086  
1 1 1 16  20 8  o 34.578  1.5001 12.256  0.7106  12.547  1.2536  11.875  1.6407  35.159  1.7827 33.996  2.4130 1.162838       3.000119  
1 1 1 16  20 9  o 8.7543  1.3516 0.7248  0.1359  0.5700  0.1921  1.0994  0.4649  7.3933  1.3490 10.115  2.3424 -2.721878      2.703123  
1 1 1 16  20 10 o 10.325  1.2997 1.1229  0.1831  1.3793  0.3692  0.8705  0.3633  11.635  1.5866 9.0162  2.0589 2.618599       2.599346  
1 1 1 16  20 11 o 20.843  1.5611 4.5023  0.4092  4.3950  0.6390  4.6933  1.1378  20.734  1.5409 20.951  2.7154 -0.2168999     3.122107  
1 1 1 16  20 12 o 21.842  1.4250 4.9779  0.4391  5.4809  0.9250  4.5232  0.8359  22.887  2.0207 20.796  2.0097 2.090418       2.849926  
1 1 1 16  20 13 o 12.417  1.8167 1.7731  0.3067  1.4407  0.6889  2.0398  0.5529  10.998  3.0348 13.837  1.9978 -2.839170      3.633376  
1 1 1 16  20 14 o 17.326  1.4724 3.2987  0.3605  3.1205  0.7079  3.4837  0.7348  16.834  2.1025 17.818  2.0618 -0.9841099     2.944701  
1 1 1 16  20 15 o 10.480  2.3471 1.5504  0.3808  1.6677  0.9873  1.4767  0.6200  10.337  3.7255 10.624  2.8559 -0.2869263     4.694211  
1 1 1 16  21 0  o 30.827  0.9487 9.5454  0.4121  9.5652  0.7868  9.5236  0.8655  30.867  1.2745 30.787  1.4056 0.8019638E-01  1.897373  
1 1 1 16  21 1  o 40.609  1.6177 16.748  0.8953  16.961  1.5566  16.460  2.1074  40.996  1.8985 40.222  2.6197 0.7739677      3.235330  
1 1 1 16  21 2  o 22.714  1.3776 5.2341  0.4392  5.5610  0.8413  4.8770  0.9189  23.478  1.7918 21.951  2.0931 1.526464       2.755285  
1 1 1 16  21 3  o 29.545  1.3996 8.8183  0.5676  8.7182  0.9925  8.9520  1.3259  29.397  1.6881 29.692  2.2328 -0.2945290     2.799130  
1 1 1 16  21 4  o 12.089  1.1292 1.4224  0.1868  2.0057  0.4606  1.0243  0.3144  14.099  1.6335 10.080  1.5594 4.019251       2.258346  
1 1 1 16  21 5  o 16.227  1.1088 2.6301  0.2522  3.1042  0.5610  2.2428  0.4583  17.540  1.5991 14.914  1.5364 2.625817       2.217582  
1 1 1 16  21 6  o 15.111  1.1174 2.3091  0.2377  1.9913  0.4595  2.6496  0.4925  14.028  1.6378 16.194  1.5207 -2.166510      2.234890  
1 1 1 16  21 7  o 18.360  1.1940 3.2962  0.2974  2.7129  0.4897  4.1987  0.7575  16.388  1.4939 20.332  1.8629 -3.943441      2.387921  
1 1 1 16  21 8  o 11.774  1.0121 1.4189  0.1633  1.5216  0.2935  1.2900  0.3681  12.282  1.1950 11.266  1.6338 1.015951       2.024226  
1 1 1 16  21 9  o 5.1568  1.2041 0.2593  0.1020  0.2771  0.1925  0.2393  0.2170  5.2385  1.6494 5.0750  1.7546 0.1635480      2.408122  
1 1 1 16  21 10 o 17.734  1.2727 3.2066  0.3027  3.0867  0.5050  3.3859  0.7555  17.410  1.4505 18.059  2.0918 -0.6490288     2.545486  
1 1 1 16  21 11 o 32.989  2.1432 12.018  0.9931  13.210  1.9580  10.791  2.0152  34.868  2.8077 31.109  3.2389 3.759706       4.286465  
1 1 1 16  21 12 o 8.9689  1.1621 0.8960  0.1307  0.6603  0.3253  1.0544  0.2186  7.7530  2.0614 10.185  1.0734 -2.431751      2.324145  
1 1 1 16  21 13 o 4.5204  1.3038 0.1035  0.1320  0.1428  0.2553  0.0616  0.2733  4.6438  1.8443 4.3970  1.8435 0.2468615      2.607647  
1 1 1 16  21 14 o 10.918  1.3651 1.2665  0.1868  1.5750  0.5228  1.0950  0.2907  11.632  2.3293 10.204  1.4242 1.427475       2.730236  
1 1 1 16  21 15 o 7.3910  2.6102 0.6791  0.4825  0.6791  0.4825  ?       ?       7.3910  2.6102 ?       ?      ?              ?         
1 1 1 16  22 0  o 64.603  2.7662 43.609  2.5249  40.854  4.9113  46.524  5.1963  62.492  3.9295 66.714  3.8944 -4.222149      5.532428  
1 1 1 16  22 1  o 32.250  1.5050 10.527  0.6843  11.036  1.4516  10.072  1.2944  32.972  2.2013 31.529  2.0527 1.442553       3.009901  
1 1 1 16  22 2  o 42.343  2.0172 18.508  1.1777  19.227  2.1183  17.607  2.6521  43.424  2.4391 41.263  3.2137 2.161114       4.034482  
1 1 1 16  22 3  o 20.113  1.4190 4.0658  0.3989  4.5198  0.8992  3.7038  0.7170  21.096  2.1312 19.130  1.8740 1.965738       2.837970  
1 1 1 16  22 4  o 32.303  1.3739 10.502  0.5765  10.261  0.9266  10.900  1.5254  31.912  1.4518 32.695  2.3328 -0.7829742     2.747729  
1 1 1 16  22 5  o 18.902  1.1795 3.6512  0.3035  3.8435  0.5341  3.3981  0.7027  19.522  1.3679 18.282  1.9219 1.240665       2.359019  
1 1 1 16  22 6  o 43.724  1.6344 19.577  0.9853  19.578  1.7471  19.576  2.2596  43.856  1.9919 43.591  2.5919 0.2657433      3.268842  
1 1 1 16  22 7  o 12.248  1.0472 1.5140  0.1803  1.4328  0.3343  1.6090  0.3914  11.901  1.4046 12.596  1.5536 -0.6943398     2.094442  
1 1 1 16  22 8  o 16.647  1.1723 2.8825  0.2570  3.1315  0.4369  2.5268  0.6242  17.605  1.2408 15.688  1.9893 1.916904       2.344594  
1 1 1 16  22 9  o 16.512  1.2402 2.7816  0.2694  2.7342  0.4407  2.8560  0.6928  16.416  1.3424 16.608  2.0857 -0.1926785     2.480365  
1 1 1 16  22 10 o 4.7209  1.2728 0.1635  0.1183  0.1250  0.2486  0.1985  0.2259  4.5918  1.8211 4.8500  1.7786 -0.2582421     2.545530  
1 1 1 16  22 11 o 14.289  1.4449 2.1409  0.2918  2.2481  0.5944  2.0374  0.5733  14.645  2.0294 13.933  2.0572 0.7118893      2.889711  
1 1 1 16  22 12 o 9.3062  1.3876 0.9389  0.1814  1.2851  0.3861  0.6321  0.3423  11.061  1.7451 7.5513  2.1578 3.509744       2.775170  
1 1 1 16  22 13 o 9.0722  1.5298 0.9442  0.1941  1.0423  0.3783  0.8408  0.3987  9.6218  2.0293 8.5225  2.2897 1.099309       3.059543  
1 1 1 16  22 14 o 10.221  1.6082 1.2342  0.2253  1.5366  0.5032  0.9891  0.4079  11.360  2.2950 9.0830  2.2535 2.276800       3.216355  
1 1 1 16  23 0  o 27.729  1.2809 7.7958  0.4985  8.1049  0.9452  7.4508  1.0547  28.335  1.6679 27.122  1.9444 1.213123       2.561705  
1 1 1 16  23 1  o 45.796  2.3785 21.933  1.4082  22.430  2.2935  21.142  3.6485  46.879  2.4462 44.714  4.0798 2.164482       4.756979  
1 1 1 16  23 2  o 28.094  1.4013 7.9946  0.5560  7.7410  1.0707  8.2685  1.1566  27.640  1.9369 28.548  2.0256 -0.9085560     2.802590  
1 1 1 16  23 3  o 20.352  1.4429 4.2110  0.4147  4.1793  0.8532  4.2410  0.8069  20.267  2.1049 20.437  1.9742 -0.1702576     2.885867  
1 1 1 16  23 4  o 20.316  1.4663 4.2425  0.4148  3.8405  0.8863  4.5962  0.7799  19.360  2.2889 21.271  1.8332 -1.911369      2.932519  
1 1 1 16  23 5  f 21.123  1.1363 4.4840  0.3292  4.3074  0.5697  4.7258  0.7799  20.665  1.3784 21.580  1.8069 -0.9144611     2.272647  
1 1 1 16  23 6  o 19.039  1.3500 3.6627  0.3500  3.4573  0.5950  3.9560  0.8500  18.455  1.6122 19.623  2.1657 -1.168549      2.699903  
1 1 1 16  23 7  o 11.570  1.0942 1.3704  0.1753  1.4601  0.3220  1.2630  0.3850  12.012  1.3402 11.128  1.7300 0.8838854      2.188345  
1 1 1 16  23 8  o 16.389  0.9757 2.7619  0.2060  2.8806  0.3355  2.5733  0.5333  16.908  0.9923 15.869  1.6803 1.038797       1.951421  
1 1 1 16  23 9  o 4.8240  1.2554 0.1785  0.1144  0.0781  0.2103  0.2982  0.2508  4.0930  1.6552 5.5551  1.8879 -1.462136      2.510738  
1 1 1 16  23 10 o 21.322  1.4841 4.7203  0.4320  4.4435  0.7383  5.1107  1.0410  20.716  1.7821 21.928  2.3736 -1.212381      2.968130  
1 1 1 16  23 11 f 33.761  2.8811 14.171  1.3364  13.926  2.3736  14.486  3.0584  34.377  3.4522 33.145  4.6137 1.231697       5.762270  
1 1 1 16  23 12 o 5.2612  1.3048 0.2378  0.1290  0.4373  0.2652  0.0489  0.2511  6.3307  1.9244 4.1917  1.7627 2.139024       2.609691  
1 1 1 16  23 13 o 8.5355  1.6453 0.8497  0.2029  1.0151  0.4480  0.7128  0.3709  9.2484  2.4011 7.8227  2.2500 1.425658       3.290580  
1 1 1 16  23 14 o 6.5196  2.4408 0.4731  0.4291  0.4731  0.4291  ?       ?       6.5196  2.4408 ?       ?      ?              ?         
1 1 1 16  24 0  o 41.465  1.9486 17.653  1.1014  17.411  1.9008  17.985  2.6186  41.308  2.3008 41.623  3.1456 -0.3150826     3.897251  
1 1 1 16  24 1  o 16.192  1.1325 2.5767  0.2498  2.1977  0.4163  3.1454  0.6247  14.763  1.4097 17.620  1.7728 -2.856366      2.265003  
1 1 1 16  24 2  o 37.411  1.7198 14.423  0.9023  15.033  1.7084  13.741  1.9121  38.331  2.2285 36.490  2.6200 1.840870       3.439581  
1 1 1 16  24 3  o 20.186  1.4010 4.1429  0.3897  4.1088  0.6877  4.1874  0.8991  20.136  1.7076 20.236  2.2216 -0.9966469E-01 2.802037  
1 1 1 16  24 4  o 37.854  1.6544 14.719  0.8839  15.255  1.7322  14.161  1.8048  38.597  2.2439 37.111  2.4315 1.486076       3.308708  
1 1 1 16  24 5  o 29.694  1.5805 9.0988  0.6365  9.1852  1.0976  8.9796  1.5151  30.006  1.8289 29.383  2.5782 0.6232624      3.160973  
1 1 1 16  24 6  o 4.8525  1.3135 0.1660  0.1208  0.1353  0.2015  0.2119  0.3016  4.3553  1.6614 5.3497  2.0350 -0.9944177     2.627089  
1 1 1 16  24 7  o 6.5267  1.2800 0.4345  0.1375  0.6904  0.2498  0.1211  0.3058  8.0978  1.5990 4.9555  1.9991 3.142238       2.559943  
1 1 1 16  24 8  o 20.340  1.5415 4.1609  0.4002  3.7272  0.6189  4.9544  1.1327  19.081  1.6218 21.599  2.6220 -2.518177      3.083028  
1 1 1 16  24 9  o 22.843  1.6755 5.5195  0.5071  5.4447  0.8412  5.6331  1.2769  22.914  1.8355 22.772  2.8036 0.1423569      3.351028  
1 1 1 16  24 10 o 12.474  1.1353 1.5630  0.1888  1.3762  0.3058  1.8644  0.4936  11.597  1.3186 13.352  1.8485 -1.754799      2.270664  
1 1 1 16  24 11 o 6.0940  1.2611 0.3989  0.1142  0.3763  0.2049  0.4275  0.2580  5.9013  1.6641 6.2866  1.8954 -0.3852963     2.522273  
1 1 1 16  24 12 o 19.075  3.0100 5.1363  0.6406  4.9264  0.8986  5.6573  2.2311  21.109  2.1284 17.042  5.6311 4.067131       6.019972  
1 1 1 16  24 13 o 6.6791  1.5914 0.5064  0.1830  0.6637  0.3644  0.3476  0.3677  7.4508  2.2539 5.9074  2.2472 1.543470       3.182756  
1 1 1 16  25 0  o 29.292  1.7230 8.8160  0.7131  9.3324  1.4423  8.3108  1.4106  30.155  2.3915 28.429  2.4810 1.726160       3.445986  
1 1 1 16  25 1  o 17.629  1.2396 3.0746  0.3020  2.4903  0.5182  3.8904  0.7236  15.684  1.6521 19.574  1.8484 -3.889556      2.479166  
1 1 1 16  25 2  o 18.845  1.3966 3.6262  0.3696  3.4561  0.7784  3.7801  0.7038  18.398  2.1154 19.292  1.8241 -0.8942146     2.793243  
1 1 1 16  25 3  f 24.849  1.4955 6.2325  0.5172  5.3798  0.9099  7.3552  1.1981  22.946  1.9827 26.752  2.2394 -3.805613      2.990978  
1 1 1 16  25 4  o 17.699  1.1398 2.9573  0.2468  2.4767  0.3619  3.9872  0.7755  15.671  1.1547 19.727  1.9656 -4.055679      2.279666  
1 1 1 16  25 5  o 7.7916  1.0520 0.5856  0.1092  0.3224  0.1751  1.0213  0.2899  5.5477  1.5299 10.035  1.4443 -4.487734      2.103929  
1 1 1 16  25 6  o 26.014  1.4645 6.9708  0.5196  6.8700  0.8977  7.1094  1.2336  25.916  1.7319 26.113  2.3620 -0.1976013     2.928908  
1 1 1 16  25 7  o 17.259  1.0875 3.0414  0.2642  2.6215  0.5102  3.4926  0.5481  16.010  1.5932 18.508  1.4807 -2.497774      2.175038  
1 1 1 16  25 8  o 15.598  1.5004 2.3144  0.2972  1.6657  0.4428  3.6382  0.9036  12.702  1.7429 18.495  2.4428 -5.792668      3.000826  
1 1 1 16  25 9  o 13.917  1.2401 2.0146  0.2414  2.4408  0.5005  1.6175  0.4663  15.378  1.6273 12.456  1.8718 2.922033       2.480269  
1 1 1 16  25 10 o 13.994  1.4365 2.1176  0.2488  2.1427  0.4003  2.0764  0.6572  14.416  1.3883 13.573  2.5154 0.8426838      2.873060  
1 1 1 16  25 11 o 15.301  2.3797 2.9105  0.4766  2.6520  0.7818  3.3141  1.2209  15.023  2.7002 15.578  3.9192 -0.5546045     4.759371  
1 1 1 16  25 12 o 6.7558  1.2125 0.5137  0.1306  0.7473  0.2212  0.1772  0.3187  8.4505  1.3091 5.0611  2.0412 3.389394       2.424905  
1 1 1 16  25 13 o 11.240  2.0927 1.7657  0.3477  1.4041  0.8161  2.0341  0.6059  9.6358  3.3957 12.844  2.4468 -3.207787      4.185359  
1 1 1 16  26 0  o 24.295  1.6032 6.0471  0.5467  6.4161  1.1959  5.7365  1.0071  24.935  2.3980 23.655  2.1286 1.279932       3.206462  
1 1 1 16  26 1  o 27.788  1.8643 8.0472  0.7296  8.1795  1.3962  7.9024  1.5281  28.089  2.4853 27.488  2.7796 0.6016273      3.728669  
1 1 1 16  26 2  o 14.465  1.6085 2.1381  0.2984  1.9473  0.4800  2.4517  0.7886  13.823  1.7362 15.106  2.7083 -1.283408      3.217097  
1 1 1 16  26 3  o 16.015  1.2830 2.5503  0.2739  2.2732  0.4443  2.9957  0.7143  14.968  1.4842 17.062  2.0932 -2.093637      2.565956  
1 1 1 16  26 4  o 20.941  1.3313 4.4926  0.3924  3.8615  0.7563  5.1729  0.8154  19.394  1.9498 22.487  1.8132 -3.092363      2.662585  
1 1 1 16  26 5  o 11.251  1.1207 1.2906  0.1731  1.2878  0.3036  1.2944  0.4025  11.267  1.3474 11.235  1.7912 0.3204632E-01  2.241423  
1 1 1 16  26 6  o 18.908  1.2190 3.6878  0.3176  3.8093  0.5691  3.5345  0.7185  19.329  1.4723 18.487  1.9433 0.8415546      2.437999  
1 1 1 16  26 7  f 10.434  1.0806 1.1028  0.1564  1.0051  0.2743  1.2324  0.3637  9.9253  1.3817 10.942  1.6619 -1.016845      2.161252  
1 1 1 16  26 8  o 11.289  1.0699 1.3107  0.1701  1.4613  0.3444  1.1637  0.3363  11.945  1.4416 10.634  1.5812 1.310648       2.139736  
1 1 1 16  26 9  o 15.524  1.4076 2.6023  0.2926  2.8549  0.5138  2.2681  0.6797  16.592  1.5482 14.456  2.3512 2.136538       2.815135  
1 1 1 16  26 10 o 11.156  2.0371 1.3801  0.2541  1.2704  0.3408  1.7018  0.9994  11.010  1.5477 11.302  3.7689 -0.2918711     4.074268  
1 1 1 16  26 11 o 18.965  2.6458 4.7505  0.6176  4.4634  0.9639  5.2626  1.7195  19.726  2.4432 18.205  4.6938 1.520563       5.291603  
1 1 1 16  26 12 o 12.130  2.3049 1.9142  0.3555  2.7123  1.1132  1.5398  0.5223  13.004  3.9406 11.257  2.3921 1.746966       4.609827  
1 1 1 16  27 0  o 33.556  2.1177 11.923  1.0040  12.310  2.0755  11.561  1.9447  34.049  3.0478 33.063  2.9409 0.9860764      4.235319  
1 1 1 16  27 1  o 11.429  1.4060 1.3341  0.2195  1.1026  0.3835  1.6439  0.5130  10.212  1.9477 12.647  2.0282 -2.434344      2.811981  
1 1 1 16  27 2  o 19.534  1.3529 3.8774  0.3693  3.5019  0.6626  4.3502  0.8344  18.506  1.7903 20.562  2.0289 -2.055660      2.705867  
1 1 1 16  27 3  o 7.9276  1.0790 0.6447  0.1174  0.9622  0.2662  0.3944  0.2100  9.7398  1.3666 6.1154  1.6701 3.624461       2.158003  
1 1 1 16  27 4  o 13.122  1.1211 1.7602  0.1966  1.7672  0.3306  1.7500  0.4851  13.206  1.2518 13.038  1.8603 0.1675558      2.242257  
1 1 1 16  27 5  o 6.1069  1.3235 0.3847  0.1259  0.3152  0.2448  0.4583  0.2594  5.6377  1.8652 6.5762  1.8784 -0.9384775     2.647095  
1 1 1 16  27 6  o 6.8432  1.1737 0.4891  0.1097  0.4066  0.1873  0.6056  0.2647  6.1785  1.5231 7.5078  1.7862 -1.329348      2.347371  
1 1 1 16  27 7  o 17.217  1.7089 3.1651  0.4157  3.2321  0.8576  3.1021  0.8067  17.370  2.4687 17.065  2.3638 0.3055840      3.417879  
1 1 1 16  27 8  o 16.876  2.0619 3.4159  0.3756  3.7391  0.5582  2.7511  1.1482  19.027  1.4670 14.726  3.8541 4.301558       4.123850  
1 1 1 16  27 9  o 7.7710  1.4197 0.6705  0.1811  1.0053  0.2962  0.1438  0.4660  9.8122  1.5093 5.7299  2.4050 4.082284       2.839388  
1 1 1 16  27 10 o 12.290  1.5545 1.7107  0.2245  1.7299  0.3428  1.6743  0.6501  12.885  1.3303 11.696  2.8101 1.188995       3.109068  
1 1 1 16  27 11 o 7.9083  1.6054 0.6530  0.1410  0.5489  0.1845  0.9903  0.5978  7.1092  1.3462 8.7074  2.9149 -1.598161      3.210775  
1 1 1 16  27 12 o 4.8730  1.1911 0.2397  0.0909  0.2523  0.1316  0.2115  0.2938  4.7774  1.3293 4.9685  1.9768 -0.1911297     2.382171  
1 1 1 16  28 0  o 22.256  1.6302 4.8223  0.4709  6.7856  1.3478  3.7682  0.7237  25.363  2.6570 19.148  1.8896 6.215218       3.260416  
1 1 1 16  28 1  o 24.322  2.0732 6.0657  0.6817  8.1612  1.7635  4.7452  1.1113  27.443  3.2130 21.201  2.6208 6.241642       4.146373  
1 1 1 16  28 2  o 7.3487  1.1922 0.5727  0.1213  0.6544  0.2564  0.4992  0.2304  7.8492  1.6821 6.8482  1.6900 1.001044       2.384459  
1 1 1 16  28 3  o 16.464  1.1860 2.7807  0.2740  3.3138  0.5730  2.2922  0.5251  17.997  1.5919 14.931  1.7585 3.066259       2.372072  
1 1 1 16  28 4  o 22.920  1.9184 5.6428  0.6113  7.1892  1.2965  4.2631  1.1568  26.018  2.4915 19.822  2.9179 6.196480       3.836886  
1 1 1 16  28 5  o 5.9170  1.0875 0.3608  0.0968  0.5728  0.2108  0.1808  0.1790  7.3541  1.4851 4.4800  1.5891 2.874136       2.175041  
1 1 1 16  28 6  o 10.860  1.0684 1.1493  0.1501  1.9467  0.4001  0.6707  0.2401  13.776  1.4523 7.9439  1.5673 5.831890       2.136741  
1 1 1 16  28 7  o 13.624  1.8142 2.0585  0.2740  2.0367  0.3972  2.1069  0.8831  14.058  1.4127 13.190  3.3422 0.8683290      3.628480  
1 1 1 16  28 8  o 7.4819  1.5647 0.5698  0.1504  0.4550  0.2150  0.8372  0.5003  6.4561  1.6568 8.5077  2.6548 -2.051549      3.129396  
1 1 1 16  28 9  o 8.5704  1.6911 0.7739  0.1899  0.5153  0.2824  1.3049  0.5797  6.7844  1.9669 10.356  2.7516 -3.571851      3.382261  
1 1 1 16  28 10 o 7.6738  1.3960 0.6843  0.1487  0.7445  0.2428  0.5891  0.3838  8.2423  1.5301 7.1054  2.3355 1.136908       2.792037  
1 1 1 16  28 11 o 5.9854  1.4550 0.3851  0.1359  0.3822  0.1995  0.3913  0.4267  5.8104  1.6433 6.1605  2.4015 -0.3501015     2.909913  
1 1 1 16  29 0  o 11.309  1.0060 1.3072  0.1598  1.5074  0.3245  1.1130  0.3148  12.178  1.3324 10.441  1.5076 1.737487       2.012017  
1 1 1 16  29 1  o 16.211  1.7352 2.7265  0.3910  3.4584  0.9101  2.1753  0.6855  18.058  2.5199 14.364  2.3862 3.693775       3.470453  
1 1 1 16  29 2  o 3.8743  0.9282 0.1407  0.0598  0.1667  0.1354  0.1202  0.1072  4.1537  1.3871 3.5949  1.2339 0.5587790      1.856484  
1 1 1 16  29 3  o 13.427  1.5299 1.4739  0.2318  4.1333  0.8876  0.5336  0.3138  19.788  2.2427 7.0659  2.0816 12.72166       3.059860  
1 1 1 16  29 4  o 8.3022  0.9865 0.6961  0.1089  1.1161  0.2639  0.4010  0.1855  10.471  1.2601 6.1334  1.5182 4.337419       1.972961  
1 1 1 16  29 5  o 17.939  1.9822 3.4574  0.4169  3.1457  0.6224  4.0899  1.2628  17.359  1.7927 18.520  3.5360 -1.161486      3.964445  
1 1 1 16  29 6  o 4.8284  1.3133 0.1554  0.0924  0.0862  0.1230  0.3647  0.3718  3.4159  1.2995 6.2409  2.2825 -2.824993      2.626532  
1 1 1 16  29 7  o 18.086  2.1093 3.5361  0.4263  2.9308  0.6063  4.9698  1.4362  16.589  1.8274 19.584  3.8024 -2.994814      4.218698  
1 1 1 16  29 8  o 9.3118  1.6496 0.8567  0.1670  0.6438  0.2242  1.4785  0.6545  7.7091  1.5078 10.914  2.9346 -3.205252      3.299263  
1 1 1 16  29 9  o 9.1356  1.8165 0.8140  0.1782  0.5344  0.2325  1.7317  0.7631  6.9091  1.6934 11.362  3.2142 -4.453012      3.633002  
1 1 1 16  29 10 o 9.6084  2.0462 1.2244  0.2938  1.1447  0.4981  1.3389  0.7163  9.5005  2.5626 9.7164  3.1907 -0.2159615     4.092383  
1 1 1 16  30 0  o 11.342  2.1111 1.4354  0.3437  1.0377  0.6151  1.9390  0.7789  9.6402  2.9309 13.044  3.0392 -3.403280      4.222157  
1 1 1 16  30 1  f 14.542  2.1995 2.4122  0.4396  2.8081  0.9078  2.0405  0.8525  15.796  2.9825 13.289  3.2336 2.507011       4.399021  
1 1 1 16  30 2  o 12.092  1.9767 0.8556  0.1520  0.4752  0.1729  3.6320  1.2617  6.7130  1.3351 17.472  3.7212 -10.75897      3.953459  
1 1 1 16  30 3  o 20.133  2.5026 4.1531  0.6059  2.7144  0.8651  7.5166  2.0224  15.450  2.9064 24.816  4.0749 -9.365664      5.005223  
1 1 1 16  30 4  o 16.780  2.1024 2.6387  0.3660  1.8245  0.4860  5.1231  1.4829  13.173  1.8448 20.388  3.7786 -7.215097      4.204859  
1 1 1 16  30 5  o 15.260  1.8015 1.9804  0.2877  1.1897  0.3737  4.6279  1.2512  10.629  1.7578 19.891  3.1451 -9.261718      3.602958  
1 1 1 16  30 6  o 7.5592  1.4437 0.6366  0.1535  0.7628  0.2218  0.3526  0.4989  8.5906  1.2909 6.5279  2.5828 2.062715       2.887427  
1 1 1 16  30 7  o 11.820  1.5252 1.4337  0.1986  1.2038  0.2786  2.0039  0.6908  10.762  1.2946 12.878  2.7621 -2.115963      3.050382  
1 1 1 16  30 8  o 10.867  1.4941 1.2258  0.1787  1.0237  0.2498  1.7337  0.6276  9.8987  1.2617 11.835  2.7087 -1.936436      2.988112  
1 1 1 16  30 9  o 11.982  2.6077 2.2191  0.4875  1.9027  0.9393  2.5605  1.0134  11.064  3.6537 12.900  3.7217 -1.835528      5.215422  
1 1 1 16  31 0  o 14.394  2.2951 2.4448  0.4512  2.4083  0.8161  2.4898  1.0092  14.480  2.9203 14.308  3.5413 0.1724119      4.590136  
1 1 1 16  31 1  o 9.2343  2.3235 0.9384  0.3792  0.8613  0.6911  1.0321  0.8403  8.8727  3.1250 9.5958  3.4392 -0.7231379     4.646923  
1 1 1 16  31 2  o 7.0821  1.7296 0.4218  0.2434  0.8349  0.4352  -0.1023 0.5522  8.6122  2.4245 5.5521  2.4674 3.060120       3.459241  
1 1 1 16  31 3  o 18.282  2.2804 3.9758  0.5725  3.4361  1.1408  4.5195  1.1491  16.664  3.5306 19.900  2.8873 -3.235861      4.560858  
1 1 1 16  31 4  o 11.093  2.2092 1.5145  0.3597  1.5262  0.6584  1.5004  0.7931  11.262  2.9049 10.925  3.3291 0.3367538      4.418355  
1 1 1 16  31 5  o 6.3162  1.6597 0.3842  0.1975  0.3515  0.4395  0.4108  0.3586  6.3038  2.4415 6.3285  2.2489 -0.2468061E-01 3.319351  
1 1 1 16  31 6  o 12.154  1.1688 1.5262  0.2841  1.5262  0.2841  ?       ?       12.154  1.1688 ?       ?      ?              ?         
1 1 1 16  31 7  o 6.6714  1.7763 0.4368  0.2090  0.2403  0.3250  0.7909  0.5856  5.3297  2.0922 8.0131  2.8711 -2.683339      3.552602  
1 1 1 16  31 8  o 12.387  2.3417 2.0889  0.4126  1.2896  0.6848  3.3007  1.0380  9.6178  3.1193 15.157  3.4934 -5.538679      4.683416  
1 1 1 16  32 0  o 8.5908  1.9191 0.8370  0.2580  0.6892  0.4634  1.0226  0.5820  7.8574  2.5663 9.3243  2.8542 -1.466933      3.838298  
1 1 1 16  32 1  o 6.6408  1.7878 0.3004  0.2100  0.0037  0.3125  0.9080  0.6401  4.4448  1.9205 8.8368  3.0162 -4.391992      3.575691  
1 1 1 16  32 2  o 19.986  3.8265 6.6221  1.1152  6.1983  2.2958  7.0224  2.1686  18.795  5.6517 21.178  5.1601 -2.383011      7.653037  
1 1 1 16  32 3  o 15.768  2.6937 3.3444  0.5938  3.2712  1.1429  3.4236  1.2361  15.716  3.6943 15.821  3.9212 -0.1052370     5.387356  
1 1 1 16  32 4  o 17.951  3.9567 6.1209  1.1147  5.7115  2.2082  6.5382  2.2511  17.169  5.6023 18.733  5.5890 -1.564669      7.913460  
1 1 1 16  32 5  o 11.219  2.0796 1.5051  0.3067  1.1952  0.4741  2.0731  0.8690  10.044  2.3911 12.395  3.4032 -2.351592      4.159262  
1 1 1 16  32 6  o 12.287  2.9280 2.5263  0.5909  2.2188  1.0193  2.9504  1.4057  11.937  3.7993 12.636  4.4561 -0.6987238     5.855918  
1 1 1 16  32 7  o 12.341  2.4673 2.2708  0.4487  2.3952  0.9434  2.1580  0.8558  12.548  3.5815 12.134  3.3945 0.4139833      4.934587  
1 1 1 16  33 0  o 6.9626  1.7538 0.5023  0.2246  0.6553  0.4012  0.3075  0.5105  7.5639  2.3806 6.3614  2.5762 1.202485       3.507660  
1 1 1 16  33 1  o 7.0525  1.9220 0.4307  0.2229  0.2068  0.3170  0.9614  0.7512  5.2191  2.0606 8.8858  3.2449 -3.666671      3.843904  
1 1 1 16  33 2  o 12.213  2.1783 1.8496  0.3601  1.6236  0.5939  2.1978  0.9151  11.638  2.6153 12.787  3.4842 -1.149251      4.356509  
1 1 1 16  33 3  o 9.0167  2.0645 0.9824  0.2927  0.6857  0.4942  1.4133  0.7177  7.6600  2.6479 10.373  3.1681 -2.713472      4.128937  
1 1 1 16  33 4  o 7.3245  1.9565 0.5242  0.2513  0.1775  0.3806  1.1979  0.7396  5.3040  2.1966 9.3451  3.2384 -4.041101      3.913096  
1 1 1 16  33 5  o 6.8331  1.8079 0.5224  0.2320  0.4317  0.4162  0.6366  0.5242  6.3580  2.3989 7.3081  2.7054 -0.9501190     3.615822  
1 1 1 16  33 6  o 11.001  2.5371 1.9603  0.4573  2.1974  0.9213  1.7266  0.9081  11.735  3.5907 10.267  3.5854 1.467886       5.074269  
1 1 1 16  34 0  o 11.506  2.3397 1.7732  0.3898  1.4814  0.6658  2.1853  0.9407  10.655  2.9983 12.356  3.5926 -1.701546      4.679365  
1 1 1 16  34 1  o 6.2417  1.7975 0.2710  0.2368  -0.0056 0.3826  0.7204  0.6215  4.7270  2.0832 7.7564  2.9300 -3.029372      3.595045  
1 1 1 16  34 2  o 6.0254  1.6894 0.3361  0.2139  0.3481  0.4170  0.3234  0.4392  6.0386  2.3700 6.0122  2.4080 0.2638483E-01  3.378705  
1 1 1 16  34 3  o 13.481  2.7187 2.7874  0.5400  3.8141  1.2573  2.0145  0.9464  15.533  4.0180 11.428  3.6633 4.104373       5.437301  
1 1 1 16  34 4  o 9.8499  2.0916 1.3400  0.3156  1.5566  0.6596  1.1412  0.6053  10.604  2.9847 9.0957  2.9311 1.508413       4.183210  
1 1 1 16  35 0  o 6.2593  1.8193 0.3515  0.2458  0.2844  0.4046  0.4553  0.6263  5.7142  2.3020 6.8044  2.8178 -1.090127      3.638566  
1 1 1 16  35 1  o 6.7174  1.8553 0.5008  0.2476  0.4776  0.4126  0.5355  0.6191  6.4705  2.3992 6.9643  2.8305 -0.4937396     3.710530  
1 1 1 16  35 2  o 4.9906  1.4796 0.1634  0.1652  0.1317  0.2670  0.2149  0.4329  4.4947  1.8482 5.4865  2.3111 -0.9917984     2.959266  
1 1 1 17  0  0  o 110.083 4.4719 124.018 6.8759  121.296 12.892  127.130 14.735  108.929 5.9548 111.236 6.6731 0.000000       0.000000  
1 1 1 17  0  1  o 47.471  1.6351 22.609  1.0781  21.369  1.9426  24.156  2.4224  46.041  2.1193 48.901  2.4906 0.000000       0.000000  
1 1 1 17  0  2  o 49.745  2.2083 25.049  1.5347  23.527  2.8760  26.789  3.2908  48.139  3.0115 51.351  3.2305 0.000000       0.000000  
1 1 1 17  0  3  o 10.001  2.6188 1.3094  0.3597  0.7905  0.6309  1.9977  0.8368  7.2940  3.6174 12.708  3.7879 0.000000       0.000000  
1 1 1 17  0  4  o 31.997  1.3736 10.420  0.6120  11.724  1.2149  9.0957  1.2332  34.077  1.7931 29.917  2.0814 0.000000       0.000000  
1 1 1 17  0  5  o 32.822  1.5548 10.899  0.7102  10.291  1.3108  11.618  1.5501  31.843  2.0762 33.802  2.3149 0.000000       0.000000  
1 1 1 17  0  6  o 26.253  1.9198 7.1495  0.6981  7.4364  1.3819  6.8565  1.4107  26.835  2.6206 25.672  2.8063 0.000000       0.000000  
1 1 1 17  0  7  o 31.051  1.9629 9.9214  0.8486  10.339  1.7228  9.5163  1.6724  31.716  2.7557 30.386  2.7962 0.000000       0.000000  
1 1 1 17  0  8  o 52.088  3.3496 27.764  3.4598  27.764  3.4598  27.764  3.4598  52.088  3.3496 52.088  3.3496 0.000000       0.000000  
1 1 1 17  0  9  o 26.085  2.4351 7.0252  1.2497  7.0252  1.2497  7.0252  1.2497  26.085  2.4351 26.085  2.4351 0.000000       0.000000  
1 1 1 17  0  10 o 30.923  1.8178 9.7098  1.1161  9.7098  1.1161  9.7098  1.1161  30.923  1.8178 30.923  1.8178 0.000000       0.000000  
1 1 1 17  0  11 o 6.0209  2.9359 0.5434  0.4129  0.5434  0.4129  0.5434  0.4129  6.0209  2.9359 6.0209  2.9359 0.000000       0.000000  
1 1 1 17  0  12 o 12.450  3.5683 1.9201  0.7694  1.9201  0.7694  1.9201  0.7694  12.450  3.5683 12.450  3.5683 0.000000       0.000000  
1 1 1 17  0  13 o 18.015  2.1798 3.4345  0.7663  3.4345  0.7663  3.4345  0.7663  18.015  2.1798 18.015  2.1798 0.000000       0.000000  
1 1 1 17  0  14 o 12.714  2.1352 1.9402  0.3259  2.2037  0.5937  1.6196  0.7225  14.399  2.1580 11.028  3.6850 0.000000       0.000000  
1 1 1 17  0  15 o 5.6009  1.9188 0.2948  0.2493  0.7648  0.3843  -0.5733 0.7099  7.4328  2.7826 3.7690  2.6428 0.000000       0.000000  
1 1 1 17  0  16 o 6.5433  2.0713 0.6170  0.2453  1.0132  0.4716  0.1876  0.5112  8.5761  3.0314 4.5104  2.8235 0.000000       0.000000  
1 1 1 17  0  17 o 7.7024  2.6278 0.9730  0.3208  0.7314  0.5466  1.3164  0.7767  6.5913  3.3486 8.8135  4.0506 0.000000       0.000000  
1 1 1 17  0  18 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 17  1  0  o 53.695  2.8582 0.0000  0.0000  ?       ?       29.011  3.0694  ?       ?      53.695  2.8582 ?              ?         
1 1 1 17  1  1  o 99.893  2.3481 100.500 3.2173  101.684 7.5263  99.615  5.6194  100.287 3.7524 99.498  2.8239 0.7899704      4.696251  
1 1 1 17  1  2  o 102.456 3.3474 107.928 4.5916  100.939 11.052  112.895 7.8550  99.243  5.5683 105.669 3.7168 -6.425964      6.694808  
1 1 1 17  1  3  o 32.649  1.2885 10.847  0.5389  10.058  1.4100  11.335  0.8722  31.653  2.2273 33.646  1.2961 -1.992493      2.577005  
1 1 1 17  1  4  o 50.414  1.4504 25.629  1.0253  23.585  2.1448  27.501  1.9644  48.464  2.2127 52.364  1.8757 -3.900146      2.900788  
1 1 1 17  1  5  o 40.263  1.2776 16.512  0.7116  13.631  1.4932  19.136  1.3595  36.838  2.0267 43.688  1.5560 -6.849346      2.555127  
1 1 1 17  1  6  o 20.814  1.4955 4.3466  0.4362  3.4941  0.8197  5.3162  0.9322  18.634  2.1995 22.995  2.0269 -4.361544      2.991033  
1 1 1 17  1  7  o 104.354 2.7941 109.287 4.0032  96.893  6.8204  126.897 9.6916  97.577  3.4949 111.132 4.3604 -13.55534      5.588148  
1 1 1 17  1  8  o 16.548  2.0125 2.5372  0.3943  3.9091  1.2846  1.9295  0.5690  19.264  3.4599 13.833  2.0566 5.431827       4.024976  
1 1 1 17  1  9  o 82.529  3.5539 72.430  3.9843  74.683  6.9627  69.416  9.3141  84.791  4.1058 80.266  5.8020 4.524384       7.107786  
1 1 1 17  1  10 f 9.2621  2.1111 0.8487  0.3218  1.0702  0.5997  0.5921  0.6945  10.078  2.8487 8.4461  3.1165 1.632078       4.222274  
1 1 1 17  1  11 o 17.818  1.7173 3.1808  0.4189  3.6857  1.0222  2.8303  0.7096  18.949  2.6974 16.687  2.1263 2.261908       3.434663  
1 1 1 17  1  12 o 13.008  1.5027 1.7626  0.2673  1.5658  0.5516  1.9476  0.5187  12.170  2.3501 13.846  1.8732 -1.676276      3.005301  
1 1 1 17  1  13 o 17.274  1.9925 3.1637  0.4615  3.3197  1.0769  3.0468  0.8076  17.406  3.2144 17.143  2.3555 0.2630653      3.985099  
1 1 1 17  1  14 o 6.8188  1.6131 0.4346  0.1697  0.2999  0.2665  0.6707  0.4671  5.6288  1.9447 8.0088  2.5741 -2.379955      3.226124  
1 1 1 17  1  15 o 10.720  1.2990 1.2200  0.1900  0.9714  0.3758  1.4742  0.3843  9.4687  2.0427 11.971  1.6053 -2.501878      2.597974  
1 1 1 17  1  16 o 22.775  2.0198 5.8090  0.6418  4.6394  1.1467  7.2957  1.4577  20.229  2.8343 25.320  2.8784 -5.091536      4.039653  
1 1 1 17  1  17 o 10.082  1.3887 1.0323  0.1734  1.7076  0.5194  0.6939  0.2603  12.237  2.2028 7.9267  1.6916 4.310123       2.777327  
1 1 1 17  1  18 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 17  2  0  o 57.704  2.0448 33.151  1.6286  36.369  3.8328  30.773  2.8321  60.073  3.1901 55.335  2.5590 4.737587       4.089690  
1 1 1 17  2  1  o 126.196 3.5970 159.403 5.3957  172.041 16.578  153.304 7.9994  129.086 6.4212 123.306 3.2437 5.779305       7.193962  
1 1 1 17  2  2  o 62.556  1.5273 39.346  1.3038  38.838  3.0669  39.721  2.2681  62.169  2.4666 62.943  1.8017 -0.7740784     3.054526  
1 1 1 17  2  3  o 86.387  3.1331 74.606  3.5051  80.742  9.4453  70.985  5.5733  88.882  5.3134 83.892  3.3217 4.989998       6.266275  
1 1 1 17  2  4  o 43.188  1.3938 18.584  0.8098  19.429  2.0074  18.013  1.3574  43.981  2.2821 42.395  1.6009 1.585949       2.787658  
1 1 1 17  2  5  o 7.3283  1.9274 0.3770  0.2631  0.6696  0.6302  0.1673  0.4516  8.6020  2.9884 6.0546  2.4349 2.547331       3.854805  
1 1 1 17  2  6  o 30.717  1.6206 9.4923  0.6924  9.5783  1.5513  9.4230  1.2506  30.820  2.5166 30.613  2.0425 0.2075844      3.241215  
1 1 1 17  2  7  o 25.474  1.5579 6.5898  0.5326  6.2339  1.2829  6.8425  0.9108  24.847  2.5815 26.100  1.7449 -1.253187      3.115889  
1 1 1 17  2  8  o 65.640  2.3107 43.887  2.1164  45.364  4.7179  42.686  3.8382  66.516  3.5464 64.765  2.9632 1.751472       4.621408  
1 1 1 17  2  9  o 32.711  1.8987 10.882  0.8757  10.942  1.6801  10.817  1.8289  32.829  2.5588 32.592  2.8057 0.2370682      3.797342  
1 1 1 17  2  10 o 54.450  2.0965 30.614  1.5842  31.873  2.8979  29.097  3.4944  55.863  2.5938 53.036  3.2944 2.826656       4.192928  
1 1 1 17  2  11 o 45.220  3.4344 22.009  2.1264  23.871  5.0731  20.665  3.6609  46.362  5.4712 44.077  4.1528 2.285492       6.868752  
1 1 1 17  2  12 o 36.132  1.6007 13.363  0.8138  13.293  1.7231  13.426  1.5422  35.993  2.3936 36.270  2.1260 -0.2764664     3.201426  
1 1 1 17  2  13 o 34.459  2.4045 11.287  1.0096  7.9688  1.4490  18.911  3.3295  27.604  2.6247 41.314  4.0295 -13.71011      4.808919  
1 1 1 17  2  14 o 16.507  1.4662 2.8441  0.3127  2.9037  0.5086  2.7489  0.8120  16.874  1.5072 16.140  2.5155 0.7335434      2.932412  
1 1 1 17  2  15 o 6.0394  1.5388 0.3283  0.1663  0.2644  0.4018  0.3734  0.2838  5.9991  2.3320 6.0797  2.0083 -0.8056402E-01 3.077566  
1 1 1 17  2  16 o 11.266  1.7350 1.4509  0.2681  1.6085  0.5096  1.2759  0.5660  12.053  2.1952 10.480  2.6875 1.572542       3.470078  
1 1 1 17  2  17 o 8.0241  1.4245 0.7103  0.1578  0.9578  0.3832  0.5371  0.2682  9.1353  2.1339 6.9130  1.8876 2.222277       2.848942  
1 1 1 17  2  18 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 17  3  0  o 47.139  1.9221 21.694  1.0463  24.200  3.3911  20.576  1.5132  48.966  3.4626 45.311  1.6698 3.654858       3.844243  
1 1 1 17  3  1  o 66.669  1.4183 44.511  1.3287  45.791  2.8669  43.405  2.4766  67.548  2.1221 65.790  1.8822 1.757820       2.836542  
1 1 1 17  3  2  o 64.259  2.0614 41.433  1.8675  45.206  3.9758  38.092  3.5219  67.000  2.9670 61.518  2.8625 5.482548       4.122728  
1 1 1 17  3  3  o 60.099  1.1228 36.090  0.9509  34.112  1.7902  38.330  2.0284  58.352  1.5340 61.847  1.6399 -3.494926      2.245510  
1 1 1 17  3  4  o 35.393  2.0070 12.410  0.8566  13.267  2.5784  11.984  1.2828  36.221  3.5592 34.565  1.8557 1.655499       4.013943  
1 1 1 17  3  5  o 7.4201  1.8022 0.4956  0.2309  0.3559  0.5161  0.6086  0.4178  7.0424  2.6672 7.7978  2.4245 -0.7554483     3.604451  
1 1 1 17  3  6  o 84.984  1.8032 73.007  2.1385  74.565  3.9397  71.158  4.6772  86.049  2.2892 83.920  2.7867 2.129761       3.606435  
1 1 1 17  3  7  o 16.978  1.6471 2.9282  0.3807  2.7615  0.8860  3.0539  0.6676  16.529  2.6801 17.427  1.9152 -0.8985329     3.294105  
1 1 1 17  3  8  o 47.077  1.5195 22.378  1.0112  22.882  2.0079  21.865  2.0370  47.620  2.1083 46.534  2.1888 1.086636       3.038995  
1 1 1 17  3  9  o 25.479  1.8524 5.0516  0.5241  12.756  2.0849  2.4648  0.7000  35.352  2.9488 15.607  2.2428 19.74509       3.704781  
1 1 1 17  3  10 o 19.520  1.8313 3.4981  0.4546  5.7824  1.3864  2.3836  0.6765  23.722  2.9223 15.319  2.2080 8.403148       3.662643  
1 1 1 17  3  11 o 43.606  1.8007 19.485  1.1104  19.723  2.2183  19.245  2.2232  43.881  2.5276 43.331  2.5654 0.5499153      3.601388  
1 1 1 17  3  12 o 9.6259  1.7965 0.9882  0.2492  1.1060  0.5016  0.8719  0.4954  10.173  2.4834 9.0785  2.5967 1.094703       3.593084  
1 1 1 17  3  13 o 10.855  1.9043 1.2548  0.2820  1.0982  0.4766  1.4818  0.6905  10.094  2.3940 11.617  2.9622 -1.523327      3.808655  
1 1 1 17  3  14 o 13.725  1.4554 2.0006  0.2700  1.7017  0.5653  2.2738  0.5167  12.568  2.3365 14.882  1.7360 -2.314279      2.910863  
1 1 1 17  3  15 o 19.648  1.2945 4.0558  0.3477  4.4118  0.6276  3.6136  0.7796  20.740  1.5129 18.556  2.1008 2.184166       2.588916  
1 1 1 17  3  16 o 8.9682  1.5649 0.9082  0.1991  0.7422  0.4070  1.0670  0.3897  8.1158  2.3643 9.8206  2.0507 -1.704784      3.129780  
1 1 1 17  3  17 o 13.564  1.5041 2.0640  0.2647  2.0460  0.6453  2.0766  0.4489  13.155  2.5435 13.973  1.6063 -0.8174229     3.008242  
1 1 1 17  3  18 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 17  4  0  o 43.572  1.4829 18.663  0.8281  20.597  2.2901  17.568  1.2971  45.270  2.5294 41.875  1.5488 3.395039       2.965895  
1 1 1 17  4  1  o 109.647 3.1419 121.551 4.7131  126.071 11.181  118.257 8.1473  111.161 5.0293 108.133 3.7672 3.027931       6.283792  
1 1 1 17  4  2  o 30.680  1.4338 9.5504  0.5814  8.9290  1.4404  9.9709  0.9749  29.813  2.4157 31.547  1.5452 -1.734209      2.867663  
1 1 1 17  4  3  o 70.292  1.3973 49.580  1.3879  52.443  2.7978  46.762  2.7540  72.311  1.9346 68.274  2.0169 4.037354       2.794684  
1 1 1 17  4  4  o 42.727  1.2917 18.399  0.7174  17.944  1.8609  18.685  1.1676  42.265  2.2014 43.189  1.3517 -0.9240952     2.583299  
1 1 1 17  4  5  o 130.705 3.6136 176.041 6.5724  176.100 14.634  175.993 11.931  130.324 5.6145 131.086 4.5507 -0.7616882     7.227143  
1 1 1 17  4  6  o 35.614  1.4239 12.883  0.7007  11.621  1.5386  13.938  1.2868  33.971  2.2646 37.258  1.7268 -3.287403      2.847840  
1 1 1 17  4  7  o 23.183  1.8251 5.2695  0.4748  5.8613  1.5951  5.0187  0.6761  24.003  3.3226 22.362  1.5116 1.640982       3.650282  
1 1 1 17  4  8  o 13.082  1.8682 1.5420  0.2880  2.8516  0.9641  0.9842  0.4106  16.480  3.0390 9.6840  2.1738 6.795912       3.736423  
1 1 1 17  4  9  o 25.126  1.8344 6.0955  0.6216  9.2693  1.6055  4.0904  1.0143  30.185  2.6595 20.068  2.5272 10.11660       3.668742  
1 1 1 17  4  10 o 49.775  3.2111 24.079  1.6642  32.646  6.4126  21.077  2.2475  54.095  5.9272 45.454  2.4723 8.640434       6.422109  
1 1 1 17  4  11 o 27.393  1.5131 7.5335  0.5673  6.9315  0.9672  8.3874  1.3719  26.150  1.8493 28.635  2.3954 -2.485092      3.026252  
1 1 1 17  4  12 o 19.873  1.5987 4.1086  0.4373  4.6639  0.8171  3.4693  0.9409  21.409  1.9084 18.337  2.5655 3.071741       3.197483  
1 1 1 17  4  13 o 19.969  1.9048 3.7641  0.4541  2.9503  0.6486  5.6639  1.5140  16.968  1.9112 22.970  3.2956 -6.002157      3.809656  
1 1 1 17  4  14 o 9.1592  1.4775 0.9120  0.1876  1.0551  0.3574  0.7537  0.3949  9.9694  1.8616 8.3490  2.2948 1.620387       2.954909  
1 1 1 17  4  15 o 7.4809  1.7530 0.5468  0.1983  0.8170  0.5573  0.3977  0.3077  8.6850  2.8139 6.2768  2.0913 2.408194       3.505939  
1 1 1 17  4  16 o 15.575  1.3243 2.5533  0.2844  3.5182  0.6388  1.7790  0.5127  18.262  1.7492 12.888  1.9890 5.373899       2.648678  
1 1 1 17  4  17 o 9.9211  3.4889 1.3236  0.8611  1.3236  0.8611  ?       ?       9.9211  3.4889 ?       ?      ?              ?         
1 1 1 17  4  18 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 17  5  0  o 37.474  1.4217 14.111  0.7363  13.905  1.6716  14.273  1.3161  37.214  2.2459 37.733  1.7439 -0.5188293     2.843493  
1 1 1 17  5  1  o 15.224  1.3088 2.2398  0.2602  2.7044  0.7133  1.9729  0.4097  16.414  2.1729 14.034  1.4598 2.379934       2.617696  
1 1 1 17  5  2  o 104.554 3.8590 111.623 5.6209  114.307 12.568  109.452 10.169  105.460 5.9584 103.648 4.9056 1.811630       7.718046  
1 1 1 17  5  3  o 49.671  1.2917 24.835  0.8988  23.423  1.9098  26.091  1.6980  48.320  1.9762 51.021  1.6640 -2.700958      2.583460  
1 1 1 17  5  4  o 25.070  1.8275 6.4754  0.6078  5.5675  1.4472  7.1328  1.0480  23.484  3.0813 26.656  1.9658 -3.171730      3.654969  
1 1 1 17  5  5  o 61.113  1.2823 37.458  1.1065  38.711  2.3078  36.303  2.1257  62.088  1.8585 60.138  1.7673 1.949810       2.564650  
1 1 1 17  5  6  o 71.062  2.1663 51.342  1.9898  51.948  3.2178  50.358  5.2141  71.827  2.2400 70.298  3.7085 1.528267       4.332522  
1 1 1 17  5  7  o 46.773  1.2843 21.790  0.7759  22.857  2.0834  21.157  1.2363  47.618  2.1876 45.927  1.3460 1.691479       2.568525  
1 1 1 17  5  8  o 32.463  1.6244 10.496  0.7290  11.997  1.7229  9.3945  1.2637  34.412  2.5034 30.513  2.0707 3.898436       3.248751  
1 1 1 17  5  9  o 9.7022  1.5382 0.9854  0.2145  0.6011  0.4295  1.3689  0.4285  7.7548  2.4660 11.650  1.8391 -3.894745      3.076305  
1 1 1 17  5  10 f 28.875  1.4731 8.5218  0.5945  10.001  1.1890  7.0424  1.1889  31.437  1.8911 26.313  2.2592 5.123638       2.946201  
1 1 1 17  5  11 o 47.407  1.8331 22.990  1.2137  24.583  2.7204  21.707  2.1914  48.777  2.7886 46.037  2.3800 2.739849       3.666188  
1 1 1 17  5  12 o 33.512  2.2035 11.921  0.9532  12.387  1.5613  11.191  2.4475  34.746  2.2467 32.278  3.7912 2.468266       4.406924  
1 1 1 17  5  13 o 20.853  2.3001 4.7598  0.6003  4.9135  0.9836  4.5189  1.5407  21.788  2.2572 19.918  4.0085 1.869198       4.600292  
1 1 1 17  5  14 o 28.779  1.8256 8.8008  0.7412  8.2973  1.5013  9.2917  1.4641  27.893  2.6912 29.665  2.4676 -1.771614      3.651250  
1 1 1 17  5  15 o 19.737  1.5730 4.0861  0.4355  4.7543  0.9656  3.5372  0.7933  21.166  2.2811 18.308  2.1664 2.857218       3.145929  
1 1 1 17  5  16 o 12.292  1.3364 1.6041  0.2296  1.5189  0.4168  1.7086  0.5114  11.990  1.7383 12.594  2.0304 -0.6041241     2.672837  
1 1 1 17  5  17 f 5.1424  1.4649 0.1809  0.1542  0.1179  0.4316  0.2160  0.2398  5.3917  2.2911 4.8931  1.8261 0.4985847      2.929804  
1 1 1 17  5  18 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 17  6  0  o 84.087  2.3448 71.298  2.7850  72.341  5.7568  70.322  5.3947  84.663  3.3999 83.510  3.2300 1.152618       4.689548  
1 1 1 17  6  1  o 44.417  1.0336 19.771  0.6488  19.119  1.3062  20.415  1.2891  43.686  1.4950 45.147  1.4277 -1.460384      2.067177  
1 1 1 17  6  2  o 52.119  1.2723 27.079  0.9307  25.112  1.7063  29.440  2.0475  50.055  1.7044 54.183  1.8894 -4.127636      2.544610  
1 1 1 17  6  3  o 45.842  1.1263 20.990  0.7278  23.539  1.5455  18.721  1.3755  48.463  1.5946 43.221  1.5912 5.242550       2.252675  
1 1 1 17  6  4  o 62.476  1.4726 39.332  1.2766  40.295  2.3155  38.149  2.8452  63.365  1.8271 61.588  2.3099 1.776199       2.945152  
1 1 1 17  6  5  o 42.305  0.9803 17.898  0.5848  18.929  1.2413  16.981  1.1056  43.450  1.4285 41.160  1.3430 2.289921       1.960648  
1 1 1 17  6  6  o 39.170  1.3251 15.314  0.7172  14.600  1.2581  16.259  1.6679  38.138  1.6494 40.202  2.0745 -2.063759      2.650297  
1 1 1 17  6  7  o 29.155  1.6227 8.6978  0.6546  7.3859  1.3915  9.8632  1.2360  27.014  2.5755 31.295  1.9748 -4.280386      3.245452  
1 1 1 17  6  8  o 28.507  1.5569 8.1780  0.6225  8.6548  1.3666  7.7791  1.1432  29.248  2.3362 27.765  2.0587 1.483103       3.113869  
1 1 1 17  6  9  o 36.873  2.0222 14.061  1.0156  12.771  2.3222  15.063  1.8051  35.221  3.2967 38.525  2.3428 -3.304668      4.044364  
1 1 1 17  6  10 o 11.964  2.4090 1.1854  0.3002  2.5305  1.3577  0.8035  0.3855  15.204  4.2829 8.7233  2.2067 6.480625       4.817917  
1 1 1 17  6  11 o 38.193  1.6050 14.925  0.8663  14.108  1.6950  15.780  1.7721  37.119  2.2832 39.267  2.2565 -2.148247      3.210082  
1 1 1 17  6  12 o 33.077  1.9476 11.537  0.8923  13.019  1.6914  9.8834  1.8889  35.522  2.3808 30.633  3.0831 4.888988       3.895298  
1 1 1 17  6  13 o 10.590  1.9801 1.2184  0.2963  1.1833  0.5204  1.2647  0.6882  10.445  2.5170 10.736  3.0574 -0.2911072     3.960171  
1 1 1 17  6  14 o 17.178  1.2093 3.0285  0.2934  2.8447  0.5667  3.2259  0.6086  16.640  1.7028 17.716  1.7177 -1.075754      2.418641  
1 1 1 17  6  15 o 6.7114  1.6429 0.4177  0.1739  0.2823  0.2686  0.6662  0.4929  5.4967  1.9470 7.9261  2.6467 -2.429323      3.285714  
1 1 1 17  6  16 o 12.506  1.3746 1.7030  0.2347  1.6070  0.4993  1.7881  0.4429  12.002  2.1588 13.009  1.7022 -1.007701      2.749163  
1 1 1 17  6  17 o 9.6390  2.2041 1.2142  0.3458  1.3132  0.5693  1.0611  0.8811  10.265  2.7264 9.0129  3.4638 1.252315       4.408121  
1 1 1 17  7  0  o 26.924  1.4674 7.2406  0.5560  8.3771  1.1921  6.2474  1.0418  28.895  2.0629 24.952  2.0876 3.942829       2.934876  
1 1 1 17  7  1  o 85.241  1.9277 73.202  2.3181  77.304  4.5680  68.975  4.7066  87.691  2.6046 82.790  2.8425 4.900543       3.855367  
1 1 1 17  7  2  o 31.218  1.1800 9.7699  0.5208  9.9247  1.0341  9.6128  1.0492  31.469  1.6431 30.968  1.6940 0.5005875      2.359962  
1 1 1 17  7  3  f 13.367  1.4039 1.7597  0.2585  2.0614  0.6209  1.5444  0.4430  14.325  2.1673 12.409  1.7851 1.916677       2.807765  
1 1 1 17  7  4  o 74.110  1.7913 55.409  1.8518  54.490  4.0690  56.177  3.3986  73.492  2.7683 74.728  2.2740 -1.236046      3.582508  
1 1 1 17  7  5  o 54.359  1.2729 29.647  0.9775  30.951  2.0255  28.430  1.8893  55.511  1.8244 53.208  1.7754 2.303020       2.545725  
1 1 1 17  7  6  o 17.206  1.2180 2.9656  0.2917  2.9004  0.5250  3.0472  0.6561  17.001  1.5441 17.411  1.8842 -0.4101582     2.436081  
1 1 1 17  7  7  f 17.544  1.8804 3.0502  0.4434  3.5176  1.1313  2.7489  0.7293  18.588  3.0431 16.501  2.2098 2.086451       3.760776  
1 1 1 17  7  8  f 46.996  1.8759 22.233  1.1909  23.590  2.9340  21.305  2.0045  48.076  3.0515 45.915  2.1828 2.160595       3.751801  
1 1 1 17  7  9  o 51.223  1.9616 27.050  1.2962  25.859  3.3724  27.793  2.1055  50.033  3.3702 52.413  2.0085 -2.380234      3.923278  
1 1 1 17  7  10 o 22.360  1.7024 4.8998  0.5082  6.2106  1.3449  4.1036  0.8169  24.605  2.7329 20.114  2.0307 4.490810       3.404773  
1 1 1 17  7  11 o 15.328  1.6768 2.2774  0.3391  3.1250  0.9349  1.7949  0.5320  17.384  2.6888 13.273  2.0043 4.111661       3.353652  
1 1 1 17  7  12 o 10.333  2.2192 1.0492  0.2830  1.0275  0.3782  1.1139  1.1243  9.8526  1.9889 10.814  3.9678 -0.9610786     4.438396  
1 1 1 17  7  13 o 10.349  1.7352 1.1561  0.2791  1.8207  0.5363  0.4346  0.5821  13.294  2.0169 7.4035  2.8241 5.890384       3.470409  
1 1 1 17  7  14 o 16.472  1.6742 2.8621  0.3896  2.9386  0.8041  2.7901  0.7559  16.669  2.4120 16.275  2.3224 0.3941231      3.348306  
1 1 1 17  7  15 o 19.475  1.6684 4.0887  0.4459  4.1391  0.7898  4.0232  1.0243  19.811  1.9933 19.139  2.6759 0.6726246      3.336736  
1 1 1 17  7  16 o 8.0111  1.4761 0.7212  0.1663  0.7110  0.3892  0.7288  0.2905  7.9010  2.3152 8.1211  1.8319 -0.2201033     2.952260  
1 1 1 17  7  17 o 6.9484  1.9324 0.4881  0.2794  0.3783  0.6406  0.5730  0.4954  6.7776  2.8309 7.1193  2.6310 -0.3417320     3.864763  
1 1 1 17  8  0  f 25.165  1.3365 6.3482  0.4749  6.4279  0.9848  6.2739  0.9173  25.316  1.9450 25.015  1.8335 0.3008556      2.672913  
1 1 1 17  8  1  o 51.128  1.2988 26.149  0.9327  27.138  2.0227  25.302  1.7309  52.015  1.9444 50.241  1.7226 1.773926       2.597668  
1 1 1 17  8  2  o 23.146  1.3503 5.3441  0.4397  6.0247  0.9545  4.7629  0.8152  24.503  1.9478 21.790  1.8706 2.713694       2.700542  
1 1 1 17  8  3  o 25.386  1.3265 6.4768  0.4753  6.1535  0.9639  6.7914  0.9378  24.756  1.9467 26.015  1.8025 -1.259026      2.653035  
1 1 1 17  8  4  o 51.120  1.2090 26.155  0.8663  27.159  1.8982  25.312  1.5936  52.007  1.8250 50.233  1.5863 1.774586       2.417997  
1 1 1 17  8  5  o 56.866  1.3512 32.310  1.0731  30.475  1.9356  34.593  2.4083  55.087  1.7569 58.645  2.0533 -3.558498      2.702343  
1 1 1 17  8  6  o 32.122  1.5567 10.424  0.6944  7.7036  1.3109  13.489  1.4766  27.633  2.3719 36.610  2.0167 -8.976837      3.113341  
1 1 1 17  8  7  f 38.241  1.7869 14.903  0.9269  14.260  2.1862  15.377  1.6091  37.438  2.9198 39.044  2.0606 -1.606232      3.573704  
1 1 1 17  8  8  o 45.989  1.7988 21.361  1.1576  22.787  2.5732  20.194  2.1042  47.328  2.7184 44.649  2.3563 2.678947       3.597517  
1 1 1 17  8  9  f 31.389  1.6160 9.9713  0.6960  10.312  1.6369  9.7195  1.2109  31.786  2.5748 30.993  1.9535 0.7930679      3.232034  
1 1 1 17  8  10 o 25.169  1.4442 6.4602  0.4547  6.3132  1.2560  6.5437  0.7128  24.846  2.5276 25.492  1.3981 -0.6466541     2.888489  
1 1 1 17  8  11 o 22.675  1.3823 4.5307  0.3724  7.7394  1.2882  3.2258  0.5239  27.478  2.3441 17.873  1.4656 9.604544       2.764599  
1 1 1 17  8  12 o 29.005  2.0811 9.1240  0.7741  10.046  1.2913  7.7440  1.9325  31.273  2.0646 26.736  3.6140 4.537088       4.162150  
1 1 1 17  8  13 o 15.322  1.6070 2.5745  0.2978  2.8769  0.4869  2.0982  0.7667  16.823  1.4470 13.820  2.8697 3.002712       3.213919  
1 1 1 17  8  14 o 5.0839  1.4377 0.0698  0.1665  -0.1741 0.3095  0.3538  0.3603  3.9354  1.7903 6.2324  2.2502 -2.297038      2.875488  
1 1 1 17  8  15 o 12.030  1.2749 1.5153  0.2167  1.4330  0.4208  1.6026  0.4468  11.695  1.7990 12.365  1.8069 -0.6703787     2.549754  
1 1 1 17  8  16 o 11.154  1.7387 1.4534  0.2679  1.7008  0.5308  1.2013  0.5410  12.260  2.2486 10.048  2.6526 2.212392       3.477458  
1 1 1 17  8  17 o 11.088  1.9187 1.5840  0.2980  1.3651  0.6916  1.7498  0.5237  9.9871  3.1222 12.189  2.2311 -2.202325      3.837407  
1 1 1 17  9  0  o 24.039  1.3704 5.7857  0.4651  5.3989  0.8901  6.2090  0.9740  23.200  1.9183 24.878  1.9576 -1.678194      2.740825  
1 1 1 17  9  1  o 84.423  1.7481 71.612  2.0823  73.003  4.3601  70.340  3.9859  85.191  2.5590 83.655  2.3823 1.535667       3.496279  
1 1 1 17  9  2  o 76.053  1.6580 58.312  1.7670  56.204  3.7816  60.162  3.3168  74.724  2.5304 77.382  2.1431 -2.657738      3.315986  
1 1 1 17  9  3  o 84.025  1.6708 70.938  1.9753  73.226  4.2334  68.936  3.7033  85.265  2.4825 82.785  2.2367 2.479286       3.341515  
1 1 1 17  9  4  o 78.975  1.5945 63.808  1.6617  67.866  2.8023  57.898  4.0825  82.223  1.7041 75.727  2.6955 6.495300       3.189025  
1 1 1 17  9  5  o 84.628  2.0322 73.149  2.2160  75.369  3.5941  69.580  5.7796  86.552  2.0763 82.704  3.4941 3.847916       4.064456  
1 1 1 17  9  6  o 45.055  1.8512 0.0000  0.0000  ?       ?       20.424  1.6681  ?       ?      45.055  1.8512 ?              ?         
1 1 1 17  9  7  o 28.707  1.6440 8.2617  0.6607  9.2823  1.4808  7.4396  1.1928  30.276  2.4455 27.138  2.1977 3.138758       3.287921  
1 1 1 17  9  8  o 32.455  1.3838 10.616  0.6341  9.9704  1.2146  11.321  1.3268  31.428  1.9323 33.481  1.9814 -2.053486      2.767637  
1 1 1 17  9  9  o 28.204  1.2494 8.0909  0.4791  7.6875  1.1212  8.3920  0.8367  27.539  2.0356 28.869  1.4492 -1.330189      2.498773  
1 1 1 17  9  10 o 40.140  1.4791 16.478  0.8320  18.140  1.6134  14.708  1.7177  42.298  1.9072 37.981  2.2612 4.316296       2.958118  
1 1 1 17  9  11 f 9.6666  1.4064 0.9754  0.1846  0.9240  0.4247  1.0149  0.3266  9.3193  2.2917 10.014  1.6310 -0.6946201     2.812837  
1 1 1 17  9  12 o 15.902  1.7905 2.6166  0.3976  2.4274  0.7150  2.8536  0.8956  15.307  2.3355 16.496  2.7146 -1.189330      3.580950  
1 1 1 17  9  13 o 10.943  1.7383 1.3044  0.2338  1.3777  0.3505  1.1577  0.7018  11.627  1.5073 10.260  3.1328 1.367031       3.476541  
1 1 1 17  9  14 o 12.792  1.4510 1.7911  0.2433  1.3300  0.5243  2.1904  0.4540  10.979  2.4507 14.606  1.5542 -3.626733      2.901944  
1 1 1 17  9  15 o 5.6611  1.5092 0.2489  0.1566  0.4537  0.4084  0.1215  0.2541  6.7541  2.3998 4.5681  1.8309 2.186071       3.018443  
1 1 1 17  9  16 o 8.1639  1.5540 0.7089  0.1740  0.4529  0.2746  1.1514  0.4746  6.4049  1.9605 9.9228  2.4116 -3.517977      3.107983  
1 1 1 17  9  17 o 10.723  2.5205 1.7303  0.4727  1.1189  0.9458  2.3412  0.9451  8.8903  3.5439 12.556  3.5850 -3.666108      5.040962  
1 1 1 17  10 0  o 83.409  2.1468 70.206  2.4663  69.998  5.6755  70.366  4.3618  83.204  3.4106 83.613  2.6083 -0.4095459     4.293641  
1 1 1 17  10 1  o 87.210  2.0156 76.697  2.4852  76.600  5.0358  76.792  4.9067  87.145  2.8893 87.275  2.8111 -0.1295853     4.031168  
1 1 1 17  10 2  o 20.698  1.2987 4.2086  0.3726  3.2293  0.6498  5.5250  0.8734  17.937  1.8113 23.459  1.8617 -5.522120      2.597412  
1 1 1 17  10 3  o 38.926  1.1178 15.290  0.6015  15.974  1.0891  14.447  1.3438  39.920  1.3641 37.933  1.7713 1.986843       2.235652  
1 1 1 17  10 4  f 42.169  1.0071 17.803  0.5847  17.619  1.0282  18.046  1.3554  41.931  1.2260 42.407  1.5981 -0.4755287     2.014235  
1 1 1 17  10 5  o 14.411  1.4381 2.0675  0.2883  2.3088  0.6632  1.8819  0.5101  15.139  2.1902 13.682  1.8643 1.457271       2.876218  
1 1 1 17  10 6  o 51.538  1.8946 26.802  1.3377  27.905  3.1664  25.996  2.3162  52.351  3.0242 50.724  2.2832 1.627575       3.789240  
1 1 1 17  10 7  o 14.853  1.5116 2.2654  0.2676  2.2490  0.7601  2.2743  0.4129  14.656  2.6940 15.049  1.3718 -0.3933659     3.023165  
1 1 1 17  10 8  o 36.123  1.5002 13.101  0.7522  14.222  1.7334  12.242  1.3287  37.434  2.3153 34.812  1.9084 2.621651       3.000417  
1 1 1 17  10 9  o 27.265  1.4364 7.5532  0.5437  7.3977  1.2129  7.6795  0.9854  26.967  2.2488 27.562  1.7876 -0.5949726     2.872798  
1 1 1 17  10 10 o 13.818  1.6968 1.9572  0.3159  2.2445  0.7493  1.7478  0.5463  14.541  2.6769 13.095  2.0858 1.445762       3.393531  
1 1 1 17  10 11 o 20.689  1.2443 4.3478  0.3640  4.3833  0.7270  4.3122  0.7292  20.775  1.7496 20.602  1.7697 0.1728573      2.488585  
1 1 1 17  10 12 o 16.046  1.3510 2.6521  0.3036  3.0993  0.6131  2.2133  0.6016  17.423  1.7594 14.670  2.0506 2.753448       2.701919  
1 1 1 17  10 13 o 15.299  1.6669 2.3746  0.3439  1.9959  0.5625  2.9706  0.8852  13.876  2.0268 16.722  2.6469 -2.845762      3.333760  
1 1 1 17  10 14 o 8.8758  1.6290 0.8662  0.2084  0.7040  0.4216  1.0248  0.4122  8.0590  2.4215 9.6926  2.1795 -1.633609      3.257922  
1 1 1 17  10 15 o 13.032  1.4503 1.8167  0.2671  1.9247  0.5408  1.7114  0.5276  13.430  2.0133 12.634  2.0881 0.7958202      2.900603  
1 1 1 17  10 16 o 15.060  2.3096 2.9711  0.4834  2.2246  1.0753  3.5808  0.8783  12.453  3.8933 17.666  2.4857 -5.213389      4.619138  
1 1 1 17  10 17 o 8.7760  2.0571 1.0266  0.3014  1.1548  0.5787  0.8871  0.6292  9.3313  2.8439 8.2208  2.9730 1.110526       4.114162  
1 1 1 17  11 0  o 45.135  1.3066 20.447  0.8335  21.567  1.6916  19.359  1.6429  46.356  1.8246 43.915  1.8706 2.441277       2.613119  
1 1 1 17  11 1  o 34.086  1.2036 11.648  0.5795  11.298  1.1198  12.024  1.2013  33.558  1.6684 34.614  1.7352 -1.056671      2.407173  
1 1 1 17  11 2  o 28.854  1.1987 8.3464  0.4879  8.1369  0.9311  8.5771  1.0252  28.477  1.6348 29.230  1.7537 -0.7528553     2.397474  
1 1 1 17  11 3  o 79.382  1.5684 63.422  1.7602  64.596  3.5843  62.288  3.4587  80.099  2.2374 78.665  2.1984 1.434517       3.136704  
1 1 1 17  11 4  o 91.914  2.6922 86.111  3.4894  89.052  7.3654  83.463  6.6307  93.334  3.9457 90.494  3.6637 2.840103       5.384356  
1 1 1 17  11 5  o 87.293  1.9997 77.332  2.4607  78.343  4.7267  76.233  5.1328  87.949  2.6872 86.638  2.9622 1.310852       3.999457  
1 1 1 17  11 6  o 20.388  1.4777 4.0112  0.4061  3.1715  0.6584  5.3627  1.0597  17.745  1.8552 23.031  2.3005 -5.285872      2.955354  
1 1 1 17  11 7  o 16.670  1.7834 2.7380  0.3983  3.2815  1.0332  2.3971  0.6483  17.939  2.8798 15.402  2.1045 2.537074       3.566840  
1 1 1 17  11 8  o 28.853  1.7039 8.4445  0.6886  8.8534  1.5170  8.1047  1.2612  29.454  2.5751 28.252  2.2320 1.202343       3.407760  
1 1 1 17  11 9  o 44.398  3.0561 21.102  1.8669  20.065  4.2096  21.928  3.3546  43.031  4.8913 45.765  3.6651 -2.734165      6.112104  
1 1 1 17  11 10 o 19.301  2.0459 3.3406  0.4560  5.6532  1.6395  2.4495  0.6317  23.103  3.5482 15.500  2.0379 7.602396       4.091823  
1 1 1 17  11 11 f 14.675  1.6988 2.3059  0.3335  1.6125  0.6625  3.0087  0.6715  12.198  2.7771 17.153  1.9574 -4.955099      3.397585  
1 1 1 17  11 12 o 9.6780  1.6380 1.0073  0.2222  0.8241  0.4269  1.2062  0.4636  8.7543  2.3773 10.602  2.2539 -1.847404      3.275921  
1 1 1 17  11 13 o 6.2680  1.4332 0.3360  0.1667  0.6635  0.3208  -0.0182 0.3471  7.8489  2.0291 4.6872  2.0246 3.161653       2.866373  
1 1 1 17  11 14 o 27.135  2.3544 8.3335  0.9031  8.4153  1.7850  8.2498  1.8279  27.330  3.2657 26.940  3.3925 0.3897114      4.708881  
1 1 1 17  11 15 o 7.7492  1.6541 0.6664  0.1973  0.5138  0.3679  0.8431  0.4257  6.9057  2.2867 8.5927  2.3908 -1.687036      3.308295  
1 1 1 17  11 16 o 8.0810  1.8804 0.7769  0.2487  0.7792  0.5066  0.7746  0.4885  8.0900  2.6833 8.0720  2.6350 0.1799583E-01  3.760776  
1 1 1 17  11 17 o 6.7757  1.8888 0.5092  0.2619  0.5556  0.6144  0.4747  0.4566  7.0277  2.8343 6.5237  2.4975 0.5040083      3.777645  
1 1 1 17  12 0  o 26.020  1.3142 6.7913  0.4826  6.5907  0.9231  7.0109  1.0113  25.621  1.8015 26.419  1.9139 -0.7973118     2.628393  
1 1 1 17  12 1  o 41.665  0.9737 17.405  0.5713  17.355  1.2059  17.450  1.0856  41.603  1.4493 41.728  1.3008 -0.1244583     1.947436  
1 1 1 17  12 2  o 56.163  1.4512 31.735  1.1480  31.965  2.1882  31.482  2.4149  56.393  1.9401 55.932  2.1588 0.4617271      2.902496  
1 1 1 17  12 3  o 44.103  1.1909 19.570  0.7295  19.915  1.3234  19.146  1.6256  44.557  1.4850 43.649  1.8622 0.9082069      2.381785  
1 1 1 17  12 4  o 14.847  1.3625 2.2142  0.2857  2.0776  0.5490  2.3623  0.5956  14.371  1.9099 15.323  1.9436 -0.9516964     2.724928  
1 1 1 17  12 5  o 26.979  1.4688 7.4215  0.5447  7.9944  0.9864  6.7152  1.2161  28.188  1.7497 25.770  2.3596 2.417891       2.937568  
1 1 1 17  12 6  o 10.376  1.2215 1.0589  0.1687  0.6666  0.2824  1.6411  0.4190  7.9789  1.8105 12.773  1.6401 -4.794270      2.442949  
1 1 1 17  12 7  o 45.426  2.4499 21.553  1.5393  18.584  3.2897  24.164  2.8930  42.266  3.8917 48.586  2.9771 -6.320694      4.899858  
1 1 1 17  12 8  o 32.086  1.7143 10.354  0.7461  11.375  1.8386  9.6570  1.2556  33.307  2.7601 30.864  2.0340 2.443029       3.428635  
1 1 1 17  12 9  o 18.550  1.5761 3.5131  0.4114  3.3668  0.8590  3.6475  0.7894  18.157  2.3655 18.943  2.0835 -0.7859421     3.152260  
1 1 1 17  12 10 o 46.785  2.0290 20.441  1.1422  30.778  3.7698  15.947  1.6387  54.017  3.4895 39.554  2.0714 14.46306       4.057993  
1 1 1 17  12 11 o 14.692  1.4062 2.1720  0.2872  1.7599  0.5033  2.7199  0.6690  13.112  1.9194 16.272  2.0557 -3.160668      2.812490  
1 1 1 17  12 12 o 10.691  1.0873 1.1531  0.1607  1.0765  0.2809  1.2555  0.3755  10.301  1.3635 11.082  1.6941 -0.7807426     2.174686  
1 1 1 17  12 13 o 13.233  1.2101 1.7872  0.2216  2.4189  0.4958  1.2766  0.4008  15.350  1.6148 11.116  1.8028 4.234156       2.420246  
1 1 1 17  12 14 o 11.635  1.6104 1.5145  0.2522  1.1708  0.5582  1.7977  0.4600  10.136  2.7032 13.133  1.7511 -2.997161      3.220818  
1 1 1 17  12 15 o 6.2132  1.3846 0.4123  0.1393  0.2993  0.2896  0.5170  0.2683  5.5909  2.0176 6.8355  1.8969 -1.244595      2.769288  
1 1 1 17  12 16 o 12.677  2.9479 2.5654  0.6103  2.5026  1.1502  2.6365  1.3003  12.717  4.0346 12.638  4.2990 0.7865620E-01  5.895751  
1 1 1 17  12 17 o 8.6194  1.7715 0.9773  0.2301  0.8925  0.4850  1.0538  0.4378  8.1616  2.6230 9.0772  2.3817 -0.9156103     3.542930  
1 1 1 17  13 0  o 17.456  1.2451 3.0563  0.3069  2.8168  0.5932  3.3131  0.6360  16.748  1.7710 18.165  1.7507 -1.416449      2.490277  
1 1 1 17  13 1  o 22.637  1.5153 5.1907  0.4803  5.7404  0.9299  4.6034  0.9934  23.897  1.9456 21.376  2.3237 2.520872       3.030697  
1 1 1 17  13 2  o 55.942  1.3872 31.522  1.0921  32.552  2.0926  30.397  2.2844  56.919  1.8382 54.965  2.0780 1.953278       2.774385  
1 1 1 17  13 3  o 99.856  3.3395 103.243 4.7132  106.920 9.4100  99.553  9.4426  101.706 4.6261 98.006  4.8174 3.700623       6.678908  
1 1 1 17  13 4  o 10.815  1.5219 1.1303  0.2233  1.9881  0.5775  0.5896  0.3641  14.043  2.0563 7.5882  2.2443 6.454434       3.043888  
1 1 1 17  13 5  o 45.344  1.2989 20.732  0.8272  21.093  1.5591  20.325  1.7620  45.787  1.7026 44.901  1.9621 0.8860245      2.597808  
1 1 1 17  13 6  o 18.778  1.2873 3.4999  0.3210  3.2949  0.5242  3.8237  0.8281  18.107  1.4477 19.449  2.1289 -1.342659      2.574512  
1 1 1 17  13 7  o 37.730  2.0956 14.401  0.9497  15.289  2.8564  13.959  1.4227  38.304  3.7285 37.156  1.9144 1.148174       4.191283  
1 1 1 17  13 8  o 12.579  1.8123 1.7126  0.3094  1.1988  0.6872  2.1333  0.5627  10.646  3.0625 14.512  1.9386 -3.866035      3.624517  
1 1 1 17  13 9  o 21.385  1.2403 4.6686  0.3504  4.4813  0.8751  4.7937  0.5845  20.963  2.0873 21.806  1.3402 -0.8429070     2.480565  
1 1 1 17  13 10 o 37.717  1.7500 14.426  0.9188  18.508  2.1058  11.267  1.6299  42.368  2.4851 33.065  2.4647 9.302933       3.500085  
1 1 1 17  13 11 o 25.163  1.7632 6.8034  0.5846  5.4488  1.3601  7.8246  1.0253  22.669  2.9998 27.656  1.8537 -4.986641      3.526375  
1 1 1 17  13 12 f 13.358  1.5202 1.8434  0.2843  1.7140  0.5162  2.0019  0.6327  12.872  2.0052 13.843  2.2854 -0.9702415     3.040377  
1 1 1 17  13 13 o 16.602  1.4393 2.9099  0.3327  2.4577  0.6851  3.3368  0.6466  15.257  2.2454 17.947  1.8014 -2.690498      2.878684  
1 1 1 17  13 14 o 23.478  1.8422 6.0025  0.5492  6.3780  1.4983  5.7852  0.8670  23.505  3.1872 23.451  1.8484 0.5378723E-01  3.684430  
1 1 1 17  13 15 o 10.111  1.4047 1.1431  0.1909  1.0043  0.4351  1.2517  0.3401  9.3158  2.3371 10.906  1.5592 -1.589865      2.809455  
1 1 1 17  13 16 o 4.9258  1.5065 0.0708  0.1848  0.0591  0.4596  0.0787  0.3091  5.2681  2.3028 4.5835  1.9429 0.6845970      3.012952  
1 1 1 17  14 0  o 53.819  1.5725 29.387  1.1086  30.178  1.8280  28.168  2.8166  54.828  1.6671 52.810  2.6668 2.017963       3.144955  
1 1 1 17  14 1  o 99.702  2.5006 101.201 3.5255  99.753  6.9651  102.686 7.1388  98.989  3.5181 100.415 3.5547 -1.425735      5.001296  
1 1 1 17  14 2  o 9.5353  1.6532 0.9358  0.2154  0.8267  0.3680  1.0898  0.5195  8.8834  2.1017 10.187  2.5525 -1.303624      3.306453  
1 1 1 17  14 3  o 40.600  1.7458 16.705  0.9857  16.968  1.7939  16.385  2.1879  41.006  2.1873 40.195  2.7216 0.8110504      3.491628  
1 1 1 17  14 4  o 39.985  1.6884 16.190  0.9536  17.133  1.9091  15.250  1.9053  41.162  2.3189 38.809  2.4548 2.353546       3.376884  
1 1 1 17  14 5  o 34.538  1.2837 12.062  0.6231  12.878  1.2042  11.186  1.2913  35.772  1.6832 33.304  1.9386 2.467575       2.567354  
1 1 1 17  14 6  o 15.642  1.2382 2.4704  0.2649  2.4894  0.4626  2.4450  0.6198  15.731  1.4704 15.552  1.9926 0.1790514      2.476338  
1 1 1 17  14 7  o 24.783  1.2836 6.3148  0.4217  6.7640  0.7180  5.6755  1.0221  25.925  1.3848 23.641  2.1617 2.284437       2.567233  
1 1 1 17  14 8  o 18.993  1.6554 3.4960  0.4091  4.5293  1.1470  2.9232  0.6359  20.998  2.7312 16.989  1.8714 4.008928       3.310866  
1 1 1 17  14 9  o 25.607  1.4666 6.5746  0.5106  7.4064  1.2599  6.0079  0.8584  26.877  2.3438 24.338  1.7636 2.539820       2.933187  
1 1 1 17  14 10 o 32.382  1.8908 10.935  0.8628  10.864  1.6441  11.012  1.8156  32.336  2.5422 32.427  2.7995 -0.9097672E-01 3.781516  
1 1 1 17  14 11 o 21.392  1.7335 4.7061  0.5175  3.9984  0.9195  5.6172  1.1838  19.616  2.3437 23.169  2.5548 -3.552402      3.466983  
1 1 1 17  14 12 f 21.457  1.2803 4.7256  0.3872  4.3168  0.7290  5.1887  0.8260  20.482  1.7797 22.433  1.8411 -1.951031      2.560632  
1 1 1 17  14 13 f 27.016  1.8583 7.8689  0.7097  8.1394  1.4245  7.6003  1.4145  27.508  2.5893 26.525  2.6663 0.9829788      3.716689  
1 1 1 17  14 14 o 9.2887  1.3510 0.9370  0.1698  1.0363  0.3788  0.8563  0.3076  9.6993  2.0194 8.8781  1.7951 0.8212643      2.701974  
1 1 1 17  14 15 o 7.8370  1.5159 0.6064  0.1564  1.2210  0.4899  0.3181  0.2298  10.185  2.4344 5.4891  1.8071 4.695860       3.031761  
1 1 1 17  14 16 f 7.7815  1.8959 0.7521  0.2559  0.8986  0.5089  0.6040  0.5148  8.3857  2.6862 7.1773  2.6763 1.208383       3.791843  
1 1 1 17  15 0  o 77.016  2.1093 60.190  2.1374  60.281  3.5154  60.049  5.4523  77.319  2.2733 76.713  3.5537 0.6063080      4.218658  
1 1 1 17  15 1  o 13.211  1.1738 1.7615  0.2179  1.5870  0.4450  1.9290  0.4271  12.563  1.7710 13.860  1.5409 -1.297145      2.347513  
1 1 1 17  15 2  o 48.364  1.4826 23.515  1.0052  22.606  1.8468  24.601  2.2057  47.370  1.9494 49.359  2.2343 -1.989124      2.965198  
1 1 1 17  15 3  f 30.846  1.4073 9.5779  0.6005  9.4668  1.0675  9.7208  1.3724  30.672  1.7402 31.021  2.2121 -0.3491039     2.814554  
1 1 1 17  15 4  o 44.192  1.5509 19.793  0.9650  21.141  1.8862  18.381  1.9760  45.765  2.0608 42.620  2.3181 3.144833       3.101700  
1 1 1 17  15 5  o 39.249  1.4883 15.706  0.7574  16.125  1.2349  15.041  1.9585  40.034  1.5423 38.464  2.5459 1.569546       2.976633  
1 1 1 17  15 6  o 8.2799  1.3592 0.7203  0.1558  0.8199  0.2679  0.5819  0.3721  9.0237  1.4844 7.5361  2.2773 1.487596       2.718398  
1 1 1 17  15 7  o 10.396  1.3465 0.9344  0.1744  0.3802  0.2520  2.1795  0.5661  6.1235  1.8786 14.669  1.9295 -8.545433      2.692939  
1 1 1 17  15 8  o 13.866  1.6439 2.0108  0.3078  1.8865  0.6796  2.1138  0.5627  13.314  2.6460 14.417  1.9514 -1.103101      3.287731  
1 1 1 17  15 9  o 30.828  2.2809 9.8354  0.9723  11.179  2.2897  8.8440  1.6900  32.492  3.5235 29.164  2.8973 3.327694       4.561755  
1 1 1 17  15 10 o 37.426  2.1350 14.841  1.1213  14.798  2.0954  14.891  2.4120  37.520  2.7924 37.332  3.2305 0.1883736      4.270067  
1 1 1 17  15 11 o 34.475  2.2556 12.936  1.0848  11.216  2.2380  14.554  2.1051  31.972  3.4999 36.979  2.8464 -5.007458      4.511232  
1 1 1 17  15 12 o 34.204  2.0012 12.676  0.9566  13.074  1.7862  12.217  2.0596  35.024  2.5500 33.383  3.0848 1.640999       4.002330  
1 1 1 17  15 13 o 5.9977  1.4861 0.2921  0.1616  0.6128  0.3804  0.0551  0.2811  7.5217  2.3084 4.4736  1.8723 3.048099       2.972266  
1 1 1 17  15 14 o 6.8077  1.5745 0.4907  0.1774  0.3378  0.3368  0.6608  0.3747  5.9528  2.1730 7.6627  2.2790 -1.709954      3.148940  
1 1 1 17  15 15 o 11.514  2.3145 1.7701  0.3953  1.5337  1.0524  1.9123  0.6331  10.381  3.8351 12.647  2.5923 -2.266688      4.629056  
1 1 1 17  15 16 o 9.8135  2.7397 1.4825  0.4431  1.0238  0.5902  2.8645  1.7781  8.6777  2.8963 10.949  4.6514 -2.271657      5.479419  
1 1 1 17  16 0  o 51.073  1.5427 26.322  1.1026  26.241  2.0339  26.418  2.4081  51.026  1.9930 51.119  2.3554 -0.9233856E-01 3.085404  
1 1 1 17  16 1  o 60.516  2.6010 37.731  2.1424  38.297  3.7240  36.965  5.0445  61.310  3.0370 59.722  4.2233 1.588264       5.201926  
1 1 1 17  16 2  o 16.705  1.4879 2.8204  0.3508  2.6063  0.7008  3.0350  0.7022  16.064  2.1814 17.347  2.0241 -1.282837      2.975803  
1 1 1 17  16 3  o 45.059  1.6731 20.562  1.0655  21.509  2.1442  19.625  2.1181  46.101  2.3256 44.018  2.4060 2.083572       3.346189  
1 1 1 17  16 4  o 35.155  1.4163 12.449  0.7014  11.822  1.3184  13.163  1.4989  34.224  1.9261 36.086  2.0769 -1.862156      2.832553  
1 1 1 17  16 5  o 24.361  1.2718 6.0508  0.4258  6.4617  0.7682  5.5397  0.9554  25.332  1.5162 23.390  2.0424 1.942181       2.543677  
1 1 1 17  16 6  o 12.003  1.1634 1.4388  0.1922  1.3441  0.3328  1.5684  0.4552  11.553  1.4401 12.453  1.8275 -0.9004135     2.326791  
1 1 1 17  16 7  o 29.494  2.1361 7.0868  0.7129  3.8011  0.9619  16.495  2.7543  19.270  2.4959 39.719  3.4673 -20.44869      4.272213  
1 1 1 17  16 8  o 8.3776  1.6030 0.7463  0.2017  0.4612  0.4679  0.9623  0.3544  7.1890  2.5674 9.5661  1.9202 -2.377107      3.206064  
1 1 1 17  16 9  o 24.275  1.6725 6.0712  0.5726  6.7645  1.2068  5.4452  1.0895  25.593  2.3577 22.958  2.3729 2.635721       3.345000  
1 1 1 17  16 10 o 10.407  1.4223 1.1444  0.2031  0.9882  0.4273  1.2861  0.3873  9.5884  2.2621 11.226  1.7249 -1.637416      2.844680  
1 1 1 17  16 11 o 6.0419  1.5243 0.2756  0.1781  0.0022  0.3477  0.5628  0.3651  4.7638  2.0413 7.3200  2.2644 -2.556219      3.048679  
1 1 1 17  16 12 o 23.892  2.5106 6.3662  0.8089  7.4425  2.0360  5.6568  1.3421  25.079  4.0592 22.706  2.9554 2.372396       5.021133  
1 1 1 17  16 13 o 9.6740  1.7170 1.0580  0.2450  1.4876  0.4969  0.6400  0.4834  11.615  2.2184 7.7334  2.6213 3.881343       3.433993  
1 1 1 17  16 14 o 6.5416  1.5217 0.4497  0.1698  0.2677  0.3416  0.6296  0.3377  5.6172  2.1573 7.4660  2.1467 -1.848829      3.043433  
1 1 1 17  16 15 o 6.8563  1.8734 0.4599  0.2506  0.8039  0.6160  0.2241  0.4224  8.0658  2.9393 5.6469  2.3236 2.418862       3.746827  
1 1 1 17  17 0  o 5.7949  1.1877 0.3446  0.1031  0.3654  0.2038  0.3232  0.2085  5.9416  1.6548 5.6482  1.7043 0.2933855      2.375475  
1 1 1 17  17 1  o 6.3434  1.3294 0.4032  0.1341  0.5455  0.2398  0.2228  0.3041  7.2198  1.6892 5.4671  2.0533 1.752707       2.658871  
1 1 1 17  17 2  o 67.444  2.7602 47.222  2.6136  49.510  4.9888  44.704  5.4895  69.337  3.5975 65.550  4.1872 3.786865       5.520404  
1 1 1 17  17 3  o 9.5560  1.2784 0.9253  0.1680  1.1843  0.3773  0.7176  0.3027  10.841  1.7404 8.2714  1.8730 2.569215       2.556780  
1 1 1 17  17 4  o 32.317  1.4758 10.612  0.6593  10.860  1.1849  10.302  1.4864  32.796  1.8064 31.839  2.3343 0.9565697      2.951612  
1 1 1 17  17 5  o 10.382  1.2628 1.0795  0.1674  0.9820  0.2675  1.2427  0.4476  9.8795  1.3536 10.885  2.1322 -1.005870      2.525560  
1 1 1 17  17 6  f 37.328  1.4085 14.139  0.7374  14.251  1.3778  14.011  1.5866  37.525  1.8359 37.131  2.1365 0.3945160      2.816954  
1 1 1 17  17 7  o 20.677  1.1724 4.2819  0.3374  3.8684  0.5967  4.8197  0.7762  19.562  1.5252 21.792  1.7808 -2.230423      2.344724  
1 1 1 17  17 8  o 24.615  1.9439 6.3196  0.6591  5.9751  1.4830  6.5953  1.1864  23.887  3.1043 25.343  2.3407 -1.456783      3.887865  
1 1 1 17  17 9  o 28.177  1.5273 8.1817  0.6082  8.6263  1.2346  7.7499  1.1989  28.942  2.1328 27.412  2.1868 1.529892       3.054658  
1 1 1 17  17 10 o 29.245  1.4991 8.8504  0.6198  8.8303  1.2589  8.8699  1.2207  29.196  2.1560 29.295  2.0835 -0.9896088E-01 2.998193  
1 1 1 17  17 11 o 7.1344  1.5798 0.5290  0.1793  0.4194  0.3567  0.6399  0.3604  6.5518  2.2509 7.7169  2.2173 -1.165057      3.159600  
1 1 1 17  17 12 o 19.201  1.4294 3.8735  0.3780  3.9529  0.6749  3.7724  0.8593  19.544  1.7267 18.859  2.2783 0.6855011      2.858699  
1 1 1 17  17 13 o 6.6794  1.6994 0.4347  0.2010  0.3714  0.5032  0.4769  0.3347  6.6740  2.6066 6.6847  2.1811 -0.1066732E-01 3.398732  
1 1 1 17  17 14 o 11.547  1.5663 1.5240  0.2468  1.3088  0.5260  1.7142  0.4649  10.495  2.5314 12.598  1.8452 -2.102831      3.132536  
1 1 1 17  17 15 o 9.6393  2.4991 1.3563  0.4418  0.9745  0.7851  1.8478  1.0106  8.5087  3.2698 10.770  3.7802 -2.261147      4.998205  
1 1 1 17  18 0  o 30.843  1.3234 9.6561  0.5716  10.784  1.1138  8.4675  1.1742  32.727  1.7016 28.959  2.0274 3.767841       2.646851  
1 1 1 17  18 1  o 31.257  1.4274 9.8649  0.6299  9.7398  1.2140  9.9998  1.3092  31.061  1.9542 31.453  2.0812 -0.3919678     2.854815  
1 1 1 17  18 2  o 22.086  1.1644 4.9366  0.3466  5.0438  0.5930  4.7857  0.8343  22.405  1.3234 21.768  1.9163 0.6373634      2.328809  
1 1 1 17  18 3  o 24.559  1.2641 6.1082  0.4372  6.6758  0.8674  5.5314  0.8814  25.726  1.6859 23.392  1.8840 2.333721       2.528214  
1 1 1 17  18 4  o 8.7554  1.2851 0.7712  0.1502  0.5340  0.2515  1.1228  0.3729  7.1299  1.7697 10.381  1.8639 -3.250964      2.570188  
1 1 1 17  18 5  f 30.576  1.1656 9.4570  0.5013  9.0863  1.0499  9.7958  0.9594  29.982  1.7509 31.169  1.5391 -1.186338      2.331181  
1 1 1 17  18 6  o 15.209  1.2076 2.3430  0.2597  2.3826  0.5206  2.3036  0.5183  15.338  1.6969 15.079  1.7187 0.2590714      2.415264  
1 1 1 17  18 7  o 8.2502  1.1582 0.7021  0.1274  0.6313  0.2210  0.7984  0.3009  7.7828  1.4733 8.7177  1.7875 -0.9349313     2.316437  
1 1 1 17  18 8  o 29.389  1.7824 8.8946  0.7161  9.5332  1.7160  8.4373  1.2289  30.134  2.8472 28.645  2.1451 1.489117       3.564855  
1 1 1 17  18 9  o 29.823  1.4601 9.1674  0.6110  9.3004  1.1465  9.0157  1.3079  30.119  1.9033 29.526  2.2148 0.5928383      2.920248  
1 1 1 17  18 10 o 24.940  1.6365 6.5792  0.5673  7.6433  1.1065  5.4596  1.1641  27.157  2.0372 22.722  2.5616 4.435400       3.272964  
1 1 1 17  18 11 o 11.754  1.5571 1.4742  0.2459  1.2630  0.4355  1.7481  0.5648  10.822  2.0864 12.685  2.3120 -1.863214      3.114234  
1 1 1 17  18 12 o 7.6121  1.6650 0.6317  0.1969  0.6136  0.4242  0.6475  0.3674  7.5477  2.4555 7.6764  2.2494 -0.1286764     3.330042  
1 1 1 17  18 13 o 10.505  1.7491 1.2777  0.2580  1.5982  0.5366  0.9809  0.4969  11.859  2.3457 9.1511  2.5952 2.707919       3.498176  
1 1 1 17  18 14 o 7.8682  1.4393 0.6821  0.1545  0.9127  0.3955  0.5343  0.2536  8.8400  2.2347 6.8964  1.8144 1.943619       2.878524  
1 1 1 17  18 15 o 8.9499  2.3875 1.1602  0.4058  0.8299  0.7154  1.5929  0.9374  7.9385  3.1066 9.9613  3.6262 -2.022811      4.774999  
1 1 1 17  19 0  o 35.169  1.7130 12.657  0.8171  13.101  1.4204  12.056  1.9238  35.998  1.9729 34.341  2.8009 1.656292       3.426047  
1 1 1 17  19 1  o 38.885  1.4398 15.453  0.7218  15.917  1.1713  14.708  1.8807  39.767  1.4727 38.002  2.4745 1.764835       2.879526  
1 1 1 17  19 2  o 49.451  2.6997 25.823  1.7996  27.024  3.1209  24.187  4.2508  51.224  3.0463 47.677  4.4579 3.547344       5.399330  
1 1 1 17  19 3  o 12.124  1.2073 1.4318  0.1988  1.1659  0.3276  1.8422  0.5056  10.755  1.5230 13.492  1.8737 -2.737050      2.414557  
1 1 1 17  19 4  o 8.5258  1.5571 0.7662  0.1888  0.7318  0.3637  0.8033  0.3927  8.3308  2.1637 8.7207  2.2399 -0.3898897     3.114274  
1 1 1 17  19 5  o 26.158  1.0728 6.8763  0.3915  6.5600  0.7059  7.2702  0.8792  25.508  1.3838 26.809  1.6397 -1.301132      2.145588  
1 1 1 17  19 6  o 16.400  1.1158 2.6507  0.2445  3.0894  0.6339  2.3753  0.3980  17.447  1.8168 15.354  1.2960 2.093113       2.231689  
1 1 1 17  19 7  o 7.4540  1.4192 0.5927  0.1582  0.7697  0.2658  0.3323  0.3911  8.5759  1.6089 6.3320  2.3383 2.243962       2.838330  
1 1 1 17  19 8  o 29.438  1.7427 7.8299  0.5497  6.2792  0.7392  12.328  2.1440  24.876  1.4857 34.000  3.1529 -9.124620      3.485399  
1 1 1 17  19 9  o 15.567  1.4159 2.4652  0.2990  2.7229  0.7371  2.2893  0.5029  16.170  2.2792 14.963  1.6806 1.207106       2.831806  
1 1 1 17  19 10 o 29.689  2.0675 9.5405  0.8680  9.7344  1.7575  9.3513  1.7149  29.982  2.9310 29.397  2.9168 0.5849876      4.135011  
1 1 1 17  19 11 o 36.274  2.4948 15.062  1.2741  16.062  2.5035  14.027  2.5944  37.769  3.3143 34.780  3.7298 2.988770       4.989558  
1 1 1 17  19 12 o 11.846  2.0864 1.6446  0.3342  1.6387  0.5466  1.6538  0.8603  12.115  2.3396 11.578  3.4552 0.5370016      4.172781  
1 1 1 17  19 13 o 10.829  1.3792 1.2886  0.2065  1.3225  0.4044  1.2532  0.4218  11.097  1.8221 10.562  2.0709 0.5353699      2.758333  
1 1 1 17  19 14 o 6.2479  1.7528 0.3539  0.2118  0.5861  0.5809  0.2206  0.3333  7.2334  2.8056 5.2624  2.1018 1.971047       3.505608  
1 1 1 17  20 0  o 7.9494  1.5095 0.6308  0.1611  0.5170  0.2532  0.8299  0.4431  7.0191  1.7959 8.8796  2.4268 -1.860429      3.019062  
1 1 1 17  20 1  o 29.935  1.2405 9.0541  0.5249  9.4990  1.0626  8.6198  1.0372  30.665  1.7326 29.204  1.7757 1.460890       2.480902  
1 1 1 17  20 2  o 31.116  1.4728 10.121  0.6156  11.904  1.1186  7.9393  1.3689  34.344  1.6286 27.888  2.4544 6.456427       2.945532  
1 1 1 17  20 3  o 17.958  1.4575 3.2859  0.3678  3.4941  0.7090  3.0616  0.7642  18.570  1.9091 17.345  2.2028 1.224957       2.914967  
1 1 1 17  20 4  o 28.379  1.2902 8.1757  0.5136  8.2249  0.9589  8.1189  1.1058  28.502  1.6822 28.256  1.9567 0.2458553      2.580403  
1 1 1 17  20 5  o 21.100  1.1013 4.5075  0.3255  4.5843  0.6071  4.4186  0.7019  21.313  1.4243 20.887  1.6802 0.4261189      2.202637  
1 1 1 17  20 6  o 20.438  1.4202 4.2533  0.4083  4.4977  0.8821  4.0428  0.7600  20.962  2.1040 19.915  1.9082 1.047554       2.840430  
1 1 1 17  20 7  o 8.8184  1.4028 0.8443  0.1743  1.0902  0.3126  0.5347  0.3937  10.364  1.5082 7.2724  2.3657 3.091943       2.805547  
1 1 1 17  20 8  o 24.948  1.2217 6.3251  0.4233  6.0380  0.7535  6.6932  0.9661  24.359  1.5467 25.537  1.8916 -1.178232      2.443491  
1 1 1 17  20 9  o 32.234  2.1415 11.326  0.9468  11.953  1.7041  10.541  2.1303  33.615  2.5348 30.854  3.4523 2.760815       4.282974  
1 1 1 17  20 10 o 13.868  1.3873 2.0025  0.2717  1.8839  0.5236  2.1304  0.5650  13.446  1.9470 14.289  1.9769 -0.8434334     2.774674  
1 1 1 17  20 11 o 11.318  1.7364 1.4439  0.2702  1.1906  0.6128  1.6438  0.4834  10.147  2.8834 12.488  1.9354 -2.341072      3.472705  
1 1 1 17  20 12 o 11.021  1.4110 1.3398  0.2118  1.3640  0.4321  1.3165  0.4154  11.110  2.0192 10.933  1.9716 0.1769571      2.822083  
1 1 1 17  20 13 o 5.2288  1.4542 0.2102  0.1535  0.1593  0.3865  0.2437  0.2547  5.3411  2.2128 5.1165  1.8873 0.2245870      2.908367  
1 1 1 17  20 14 o 8.0692  2.0275 0.8349  0.2888  0.9776  0.6382  0.7170  0.5274  8.5380  3.0034 7.6005  2.7246 0.9375210      4.055086  
1 1 1 17  21 0  o 32.416  1.4178 10.637  0.6488  11.526  1.3559  9.8213  1.2443  33.711  2.0111 31.121  1.9991 2.589592       2.835615  
1 1 1 17  21 1  o 32.782  1.4997 10.909  0.6945  11.437  1.4423  10.419  1.3393  33.538  2.1503 32.026  2.0910 1.512188       2.999336  
1 1 1 17  21 2  o 36.312  1.6826 13.515  0.8542  13.828  1.5864  13.149  1.8507  36.843  2.1530 35.781  2.5862 1.061859       3.365112  
1 1 1 17  21 3  o 25.958  1.3607 6.8761  0.4966  7.2734  0.9578  6.4484  1.0314  26.769  1.7890 25.147  2.0507 1.622065       2.721348  
1 1 1 17  21 4  o 20.025  1.1497 4.1947  0.3027  4.7955  0.5254  3.3781  0.7141  21.827  1.2035 18.223  1.9592 3.604780       2.299356  
1 1 1 17  21 5  o 12.603  1.1920 1.6078  0.2116  1.5215  0.3975  1.7060  0.4526  12.249  1.6227 12.957  1.7464 -0.7073479     2.383914  
1 1 1 17  21 6  o 14.538  1.0619 2.0832  0.2126  2.8358  0.5126  1.5498  0.3633  16.713  1.5336 12.363  1.4694 4.349897       2.123889  
1 1 1 17  21 7  o 8.1617  1.0528 0.6900  0.1154  0.6975  0.2033  0.6803  0.2667  8.3076  1.2236 8.0157  1.7136 0.2918634      2.105570  
1 1 1 17  21 8  o 9.2851  1.2074 0.8947  0.1545  1.0899  0.3320  0.7247  0.2890  10.326  1.6074 8.2442  1.8021 2.081737       2.414829  
1 1 1 17  21 9  o 20.962  1.4278 4.5958  0.4200  5.3017  0.8491  3.9049  0.8310  22.619  1.8771 19.306  2.1521 3.312767       2.855695  
1 1 1 17  21 10 o 11.251  1.5544 1.3063  0.2376  0.7608  0.3980  2.1146  0.5898  8.3240  2.3106 14.179  2.0798 -5.854618      3.108768  
1 1 1 17  21 11 o 5.2603  1.3012 0.2608  0.1154  0.3364  0.2835  0.2089  0.1946  5.8087  2.0057 4.7120  1.6582 1.096723       2.602416  
1 1 1 17  21 12 o 8.1498  1.4640 0.7543  0.1696  0.8233  0.3317  0.6822  0.3471  8.5621  1.9756 7.7375  2.1611 0.8245616      2.928009  
1 1 1 17  21 13 o 13.442  2.5533 2.3615  0.4452  1.5214  0.6662  4.0541  1.3422  10.748  2.9911 16.136  4.1390 -5.387837      5.106664  
1 1 1 17  21 14 o 7.4529  2.1117 0.7141  0.3271  0.9170  0.7929  0.5717  0.5568  8.0018  3.2229 6.9040  2.7294 1.097768       4.223382  
1 1 1 17  22 0  o 40.762  1.7593 17.079  1.0137  17.146  1.9935  17.009  2.0623  40.866  2.4391 40.659  2.5361 0.2064171      3.518655  
1 1 1 17  22 1  o 21.642  1.4459 4.8281  0.4322  5.2799  0.7981  4.2945  0.9427  22.814  1.7492 20.469  2.3028 2.345078       2.891829  
1 1 1 17  22 2  o 16.425  1.2206 2.7293  0.2827  2.4156  0.5401  3.0738  0.5930  15.434  1.7497 17.417  1.7025 -1.982739      2.441268  
1 1 1 17  22 3  o 32.502  1.6829 10.884  0.7640  10.293  1.6433  11.398  1.4278  31.594  2.6006 33.411  2.1368 -1.816336      3.365854  
1 1 1 17  22 4  o 41.667  1.6870 17.886  0.9895  17.330  1.8597  18.518  2.1147  41.040  2.2657 42.294  2.5001 -1.253639      3.373991  
1 1 1 17  22 5  o 30.873  1.6990 9.9495  0.7109  10.290  1.2366  9.4886  1.6723  31.689  1.9512 30.057  2.7818 1.631847       3.397924  
1 1 1 17  22 6  o 26.902  1.6069 7.5343  0.5744  7.6935  0.9655  7.3005  1.4181  27.442  1.7591 26.362  2.6897 1.080652       3.213866  
1 1 1 17  22 7  o 11.960  1.1435 1.4477  0.1917  1.2220  0.3492  1.7225  0.4252  10.939  1.5962 12.981  1.6379 -2.041218      2.286995  
1 1 1 17  22 8  o 13.743  1.2371 1.8817  0.2272  1.6282  0.3678  2.2915  0.5943  12.632  1.4560 14.854  2.0004 -2.222469      2.474186  
1 1 1 17  22 9  o 9.3036  1.2390 0.9196  0.1510  0.9575  0.2559  0.8651  0.3681  9.6911  1.3205 8.9161  2.0969 0.7749691      2.478089  
1 1 1 17  22 10 o 17.732  2.0787 3.4978  0.4508  3.2502  0.7011  3.9437  1.2630  17.507  2.0023 17.958  3.6435 -0.4505577     4.157454  
1 1 1 17  22 11 o 10.706  1.6637 1.3054  0.2442  1.4486  0.5260  1.1814  0.4557  11.232  2.4111 10.181  2.2932 1.050888       3.327448  
1 1 1 17  22 12 o 10.058  1.7931 1.2130  0.2550  1.2185  0.4966  1.2072  0.5242  10.120  2.4716 9.9956  2.5985 0.1239376      3.586231  
1 1 1 17  22 13 o 7.6184  1.8189 0.7143  0.2304  0.7431  0.5245  0.6918  0.4108  7.7108  2.7218 7.5260  2.4137 0.1848168      3.637855  
1 1 1 17  23 0  o 20.618  1.2927 4.3100  0.3664  4.2770  0.6433  4.3536  0.8510  20.568  1.5640 20.668  2.0588 -0.1008644     2.585449  
1 1 1 17  23 1  o 22.744  1.5397 5.2965  0.4919  5.4193  0.9309  5.1589  1.0432  23.059  2.0185 22.429  2.3255 0.6297092      3.079323  
1 1 1 17  23 2  o 23.685  1.4261 5.7140  0.4763  6.2987  1.0091  5.1912  0.9022  24.825  2.0324 22.545  2.0010 2.280373       2.852121  
1 1 1 17  23 3  o 4.7871  1.2155 0.1908  0.1067  0.2691  0.2150  0.1137  0.2118  5.2667  1.7481 4.3075  1.6892 0.9592290      2.430926  
1 1 1 17  23 4  o 21.524  1.5357 4.7845  0.4308  4.8125  0.7029  4.7402  1.1125  21.751  1.6159 21.297  2.6119 0.4531708      3.071305  
1 1 1 17  23 5  f 7.1376  1.4299 0.5367  0.1499  0.5513  0.3284  0.5244  0.2756  7.2417  2.1283 7.0336  1.9101 0.2080312      2.859808  
1 1 1 17  23 6  o 14.268  1.1231 2.0677  0.2252  1.7468  0.4203  2.4380  0.4852  13.078  1.6070 15.458  1.5694 -2.379869      2.246244  
1 1 1 17  23 7  o 23.032  1.2858 5.4745  0.3959  5.4993  0.6667  5.4382  0.9746  23.227  1.4352 22.837  2.1339 0.3900223      2.571604  
1 1 1 17  23 8  o 11.480  1.1837 1.3559  0.1861  1.3373  0.3242  1.3811  0.4370  11.437  1.4173 11.523  1.8962 -0.8638287E-01 2.367326  
1 1 1 17  23 9  o 10.354  1.2745 1.1275  0.1799  1.0424  0.3226  1.2348  0.4065  10.031  1.6079 10.678  1.9779 -0.6470337     2.549026  
1 1 1 17  23 10 o 20.486  1.5028 4.5920  0.4252  5.3048  0.8143  3.8131  0.8897  22.376  1.8195 18.595  2.3923 3.781548       3.005599  
1 1 1 17  23 11 o 6.4635  1.3954 0.4592  0.1426  0.3390  0.2891  0.5761  0.2814  5.7640  2.0221 7.1629  1.9235 -1.398982      2.790883  
1 1 1 17  23 12 o 8.0410  1.4868 0.7672  0.1752  0.9438  0.3341  0.5726  0.3682  9.0903  1.8996 6.9916  2.2876 2.098738       2.973522  
1 1 1 17  23 13 o 5.9222  1.6677 0.3503  0.2071  0.3395  0.4842  0.3584  0.3618  6.0328  2.4860 5.8116  2.2237 0.2212286      3.335453  
1 1 1 17  24 0  o 26.007  1.4487 6.9836  0.5270  7.9198  1.0332  6.0089  1.0756  27.856  1.8544 24.157  2.2263 3.699623       2.897490  
1 1 1 17  24 1  o 9.9687  1.3193 1.0049  0.1790  1.3808  0.4266  0.7332  0.3084  11.628  1.8343 8.3092  1.8967 3.319060       2.638595  
1 1 1 17  24 2  o 17.407  1.4086 3.0737  0.3432  3.6466  0.7712  2.6144  0.6184  18.839  2.0469 15.974  1.9356 2.865217       2.817155  
1 1 1 17  24 3  o 30.322  1.6834 9.5708  0.7188  10.184  1.4049  8.9286  1.4718  31.384  2.2382 29.260  2.5150 2.123533       3.366774  
1 1 1 17  24 4  o 18.549  1.2915 3.5232  0.3372  3.4911  0.6379  3.5591  0.7155  18.483  1.7255 18.614  1.9220 -0.1310272     2.582937  
1 1 1 17  24 5  f 16.215  1.1102 2.6849  0.2510  2.6974  0.4588  2.6699  0.5542  16.288  1.4083 16.141  1.7167 0.1476173      2.220416  
1 1 1 17  24 6  o 16.080  1.2941 2.5653  0.2735  2.2160  0.4329  3.1645  0.7426  14.738  1.4686 17.421  2.1312 -2.683661      2.588186  
1 1 1 17  24 7  o 7.3101  1.3373 0.5627  0.1405  0.3768  0.2525  0.7961  0.3170  6.0254  1.8870 8.5947  1.8953 -2.569366      2.674502  
1 1 1 17  24 8  o 8.2821  1.5488 0.7652  0.1961  1.0421  0.3397  0.3871  0.4638  9.8701  1.7866 6.6940  2.5303 3.176077       3.097513  
1 1 1 17  24 9  o 21.251  1.6660 4.9124  0.4855  4.8204  0.8499  5.0350  1.1323  21.269  1.9980 21.232  2.6666 0.3644180E-01  3.332033  
1 1 1 17  24 10 o 5.4755  1.3131 0.2990  0.1148  0.2555  0.1863  0.3689  0.2994  4.9751  1.6271 5.9759  2.0614 -1.000729      2.626177  
1 1 1 17  24 11 o 15.909  1.5873 2.8817  0.3163  2.9002  0.5172  2.8524  0.8146  16.508  1.5666 15.311  2.7610 1.196589       3.174521  
1 1 1 17  24 12 o 7.2898  1.7141 0.6315  0.1999  0.6006  0.5571  0.6488  0.3118  7.1707  2.7548 7.4088  2.0403 -0.2380829     3.428127  
1 1 1 17  25 0  o 13.427  1.4147 1.8274  0.2649  1.5941  0.4700  2.1288  0.6071  12.478  1.8833 14.376  2.1115 -1.898355      2.829334  
1 1 1 17  25 1  o 17.248  1.3104 3.0476  0.3193  2.9402  0.6464  3.1523  0.6309  16.936  1.9084 17.561  1.7963 -0.6247063     2.620830  
1 1 1 17  25 2  f 22.249  1.5399 5.1027  0.4791  4.9125  0.8729  5.3340  1.0618  21.850  1.9974 22.648  2.3442 -0.7979679     3.079773  
1 1 1 17  25 3  o 28.354  1.8514 8.5181  0.7345  7.8522  1.5472  9.1198  1.3981  27.160  2.8484 29.549  2.3658 -2.389204      3.702768  
1 1 1 17  25 4  o 24.970  1.7403 6.5158  0.5903  6.2481  1.0059  6.8962  1.4289  24.547  2.0490 25.392  2.8136 -0.8447075     3.480637  
1 1 1 17  25 5  o 9.4787  1.2358 0.9073  0.1583  0.6505  0.2672  1.2805  0.3883  7.8028  1.7548 11.155  1.7404 -3.351796      2.471525  
1 1 1 17  25 6  o 17.344  1.2871 3.1615  0.3052  3.4663  0.5528  2.7860  0.6813  18.389  1.5031 16.300  2.0899 2.088171       2.574253  
1 1 1 17  25 7  f 20.434  1.4381 4.3908  0.4077  4.3787  0.7347  4.4059  0.9163  20.516  1.7905 20.353  2.2510 0.1636791      2.876262  
1 1 1 17  25 8  o 27.581  2.4619 9.0483  0.9426  8.9777  1.7114  9.1348  2.0983  27.966  3.0597 27.196  3.8577 0.7703476      4.923797  
1 1 1 17  25 9  o 10.792  1.3794 1.2487  0.2036  1.0080  0.3594  1.5633  0.4698  9.5351  1.9522 12.050  1.9494 -2.514545      2.758853  
1 1 1 17  25 10 o 10.878  1.2479 1.2856  0.1857  1.2624  0.3421  1.3131  0.4060  10.913  1.5674 10.843  1.9423 0.6926060E-01  2.495844  
1 1 1 17  25 11 o 7.6097  1.2278 0.6651  0.1379  0.9534  0.2678  0.3589  0.2844  9.4624  1.4152 5.7570  2.0069 3.705424       2.455695  
1 1 1 17  26 0  o 25.083  1.8497 6.6178  0.6531  5.6881  1.2437  7.6458  1.3752  23.199  2.6804 26.966  2.5499 -3.766647      3.699493  
1 1 1 17  26 1  o 14.161  1.2128 2.0344  0.2405  1.7947  0.4344  2.3317  0.5389  13.250  1.6392 15.072  1.7878 -1.821967      2.425569  
1 1 1 17  26 2  o 21.661  1.7071 4.9357  0.5218  5.0787  1.0182  4.7855  1.0703  22.027  2.3112 21.295  2.5129 0.7316360      3.414171  
1 1 1 17  26 3  o 17.658  1.3499 3.1996  0.3306  3.0170  0.5848  3.4372  0.7606  17.140  1.7061 18.175  2.0924 -1.034996      2.699771  
1 1 1 17  26 4  o 22.644  1.7827 5.4124  0.5218  5.2529  0.8371  5.6763  1.3854  22.522  1.8583 22.765  3.0429 -0.2425289     3.565486  
1 1 1 17  26 5  o 6.2541  1.2633 0.4123  0.1224  0.5463  0.2312  0.2616  0.2600  7.1474  1.6498 5.3608  1.9137 1.786571       2.526661  
1 1 1 17  26 6  o 8.9021  0.9952 0.8001  0.1221  0.7173  0.2105  0.9147  0.2910  8.3843  1.2552 9.4200  1.5448 -1.035726      1.990450  
1 1 1 17  26 7  o 25.787  2.8609 8.5194  0.9417  9.8970  1.6902  6.7863  2.1263  29.624  2.8528 21.950  4.9599 7.673874       5.721761  
1 1 1 17  26 8  o 17.397  1.6543 3.2777  0.3876  2.9166  0.6411  3.8300  0.9805  16.474  1.9457 18.319  2.6761 -1.845165      3.308645  
1 1 1 17  26 9  o 15.154  1.3519 2.5074  0.2869  2.8689  0.5718  2.1435  0.5756  16.355  1.7482 13.953  2.0627 2.401927       2.703864  
1 1 1 17  26 10 o 4.9748  1.1515 0.2430  0.0954  0.4154  0.2232  0.1142  0.1667  6.0742  1.7448 3.8754  1.5031 2.198743       2.302963  
1 1 1 17  26 11 o 4.8771  1.2856 0.1653  0.1347  0.3589  0.2134  -0.1655 0.3648  5.6236  1.7298 4.1307  1.9024 1.492825       2.571254  
1 1 1 17  27 0  f 28.528  2.1114 8.7361  0.8412  9.7195  1.9006  7.9553  1.5091  29.803  3.1886 27.253  2.7686 2.549669       4.222866  
1 1 1 17  27 1  o 6.5222  1.3615 0.4480  0.1338  0.4555  0.2856  0.4414  0.2518  6.5881  1.9957 6.4562  1.8526 0.1319065      2.723044  
1 1 1 17  27 2  o 6.4888  1.1930 0.4530  0.1131  0.5669  0.2088  0.3184  0.2469  7.3228  1.4776 5.6548  1.8734 1.668079       2.385968  
1 1 1 17  27 3  o 20.728  1.7719 4.5613  0.4979  4.3830  0.8471  4.8156  1.2080  20.455  2.0708 21.002  2.8759 -0.5474739     3.543885  
1 1 1 17  27 4  o 9.6917  1.2184 0.9847  0.1629  0.9725  0.3099  0.9981  0.3434  9.7222  1.5938 9.6612  1.8434 0.6101036E-01  2.436893  
1 1 1 17  27 5  o 13.851  1.3317 2.0107  0.2571  1.9840  0.4672  2.0433  0.5715  13.812  1.6914 13.890  2.0574 -0.7765675E-01 2.663378  
1 1 1 17  27 6  o 6.6155  1.3408 0.4716  0.1321  0.5673  0.2829  0.3878  0.2477  7.1927  1.9270 6.0383  1.8649 1.154379       2.681648  
1 1 1 17  27 7  o 21.421  2.7449 5.9780  0.7977  5.5125  1.4933  6.5119  1.7126  20.683  3.7478 22.160  4.0116 -1.477045      5.489895  
1 1 1 17  27 8  o 17.038  1.5420 3.0735  0.3254  2.6943  0.4901  3.8226  0.9684  15.981  1.5335 18.096  2.6757 -2.114858      3.083989  
1 1 1 17  27 9  o 6.4149  1.5546 0.4362  0.1539  0.4105  0.2284  0.4894  0.4716  6.0566  1.7730 6.7731  2.5541 -0.7164478     3.109169  
1 1 1 17  27 10 o 7.9878  1.5457 0.6409  0.1504  0.3578  0.2100  1.3564  0.5307  5.6407  1.7118 10.335  2.5741 -4.694353      3.091334  
1 1 1 17  28 0  o 8.8956  1.2406 0.8418  0.1486  0.8181  0.2681  0.8713  0.3336  8.7976  1.5811 8.9936  1.9123 -0.1959915     2.481266  
1 1 1 17  28 1  o 21.744  1.7929 5.0708  0.5474  5.1298  1.0320  5.0042  1.1659  21.983  2.3473 21.505  2.7108 0.4776058      3.585864  
1 1 1 17  28 2  o 5.5035  1.2971 0.2915  0.1207  0.3714  0.2052  0.1774  0.2933  5.9152  1.6644 5.0919  1.9898 0.8232841      2.594153  
1 1 1 17  28 3  o 10.184  1.1010 1.0926  0.1527  1.2669  0.3019  0.9144  0.3088  11.122  1.3573 9.2462  1.7339 1.875825       2.201949  
1 1 1 17  28 4  o 14.924  1.5064 2.4333  0.3015  2.7363  0.5644  2.0858  0.6472  16.175  1.7448 13.673  2.4561 2.501277       3.012735  
1 1 1 17  28 5  o 14.777  1.5772 2.4477  0.3063  2.9082  0.5717  1.9161  0.6598  16.639  1.7180 12.916  2.6454 3.723034       3.154330  
1 1 1 17  28 6  o 10.933  1.0892 1.2442  0.1669  1.5128  0.3637  1.0163  0.3086  12.025  1.5121 9.8400  1.5681 2.185205       2.178362  
1 1 1 17  28 7  o 5.7065  1.0867 0.3556  0.0897  0.3357  0.1790  0.3756  0.1799  5.5512  1.5520 5.8618  1.5214 -0.3105340     2.173356  
1 1 1 17  28 8  o 19.966  3.0975 6.0094  0.7626  5.4860  1.1584  7.0177  2.2317  21.305  2.7187 18.627  5.5665 2.677931       6.194967  
1 1 1 17  28 9  o 13.065  1.5156 1.8823  0.2242  1.6799  0.3267  2.3255  0.7152  12.609  1.2954 13.520  2.7404 -0.9109917     3.031112  
1 1 1 17  29 0  o 5.0383  1.0685 0.2561  0.0763  0.2878  0.2137  0.2385  0.1186  5.3299  1.7428 4.7466  1.2367 0.5833740      2.136945  
1 1 1 17  29 1  o 7.8861  1.1586 0.6672  0.1242  0.6629  0.2307  0.6722  0.2690  7.8913  1.5157 7.8809  1.7528 0.1041079E-01  2.317242  
1 1 1 17  29 2  o 5.8685  1.0737 0.3668  0.0894  0.4245  0.1956  0.3183  0.1646  6.2782  1.5624 5.4588  1.4731 0.8193979      2.147368  
1 1 1 17  29 3  o 10.012  1.3302 1.0685  0.1830  0.7867  0.3340  1.4103  0.4050  8.4370  2.0059 11.587  1.7476 -3.150376      2.660384  
1 1 1 17  29 4  o 3.4125  0.8664 0.1008  0.0503  0.1160  0.1321  0.0915  0.0812  3.7006  1.3598 3.1244  1.0741 0.5762269      1.732797  
1 1 1 17  29 5  o 4.3372  0.9445 0.1743  0.0543  0.2918  0.1780  0.1226  0.0782  5.2266  1.5739 3.4478  1.0446 1.778846       1.889017  
1 1 1 17  29 6  o 6.4508  1.3183 0.4559  0.1224  0.4303  0.2033  0.4946  0.3079  6.2499  1.6153 6.6518  2.0839 -0.4018679     2.636618  
1 1 1 17  29 7  o 12.341  2.0280 1.7957  0.3032  1.5216  0.4429  2.3906  0.9615  11.747  1.8851 12.935  3.5913 -1.188358      4.056041  
1 1 1 17  29 8  o 5.4613  1.6727 0.1570  0.1925  0.1137  0.2722  0.2617  0.6577  4.5006  1.8602 6.4220  2.7806 -1.921408      3.345474  
1 1 1 17  30 0  o 6.1972  0.9825 0.2536  0.0589  0.9444  0.3034  0.0873  0.0731  9.3694  1.6801 3.0250  1.0190 6.344446       1.964993  
1 1 1 17  30 1  o 2.7384  0.7342 0.0437  0.0304  0.1251  0.1140  0.0141  0.0415  3.6590  1.2711 1.8178  0.7354 1.841179       1.468471  
1 1 1 17  30 2  o 3.3841  0.7812 0.0819  0.0365  0.2360  0.1307  0.0221  0.0507  4.7101  1.3295 2.0581  0.8207 2.652010       1.562408  
1 1 1 17  30 3  o 7.3209  1.3852 0.5736  0.1954  0.5736  0.1954  ?       ?       7.3209  1.3852 ?       ?      ?              ?         
1 1 1 17  30 4  o 8.2230  1.0169 0.6172  0.1008  0.3910  0.1438  1.1465  0.3365  6.0469  1.2322 10.399  1.6181 -4.352062      2.033853  
1 1 1 17  30 5  o 16.188  2.2992 2.7184  0.3355  2.0866  0.4267  5.0411  1.5687  14.044  1.5192 18.332  4.3402 -4.287463      4.598433  
1 1 1 17  30 6  o 7.5672  2.0752 0.6569  0.3206  0.5221  0.6627  0.7832  0.6209  7.1802  2.9251 7.9541  2.9444 -0.7739186     4.150334  
1 1 1 17  30 7  o 5.0640  1.4137 0.1932  0.1475  0.2805  0.2285  0.0341  0.4164  5.1610  1.7988 4.9671  2.1815 0.1938963      2.827434  
1 1 1 17  31 0  f 8.7102  1.8877 0.8917  0.2513  0.8674  0.4456  0.9232  0.5766  8.6224  2.4615 8.7981  2.8628 -0.1756907     3.775465  
1 1 1 17  31 1  o 8.0660  1.8555 0.5746  0.2293  0.0982  0.3372  1.5869  0.7165  4.8994  2.0506 11.233  3.0929 -6.333208      3.710934  
1 1 1 17  31 2  o 9.8234  2.1044 1.2068  0.3178  1.1425  0.7091  1.2589  0.5758  9.4980  3.1747 10.149  2.7632 -0.6508303     4.208769  
1 1 1 17  31 3  o 11.416  2.3040 1.7223  0.3895  1.8156  0.6449  1.5800  0.9838  12.235  2.7073 10.597  3.7289 1.638161       4.608040  
1 1 1 17  31 4  o 14.182  3.0573 3.2797  0.6562  3.6540  1.7560  3.0565  1.0477  13.569  4.9607 14.796  3.5750 -1.227481      6.114669  
1 1 1 17  31 5  o 10.917  2.5855 1.7982  0.4781  2.5350  1.0588  1.1916  0.8717  12.719  3.8409 9.1165  3.4621 3.602075       5.170939  
1 1 1 17  31 6  o 10.954  2.7877 2.0801  0.5440  1.7851  0.9676  2.4590  1.2424  10.438  3.6955 11.470  4.1748 -1.032003      5.575422  
1 1 1 17  32 0  o 7.7384  2.0116 0.6514  0.2562  0.5593  0.3767  0.8469  0.8005  7.0160  2.3139 8.4608  3.2912 -1.444771      4.023217  
1 1 1 17  32 1  o 11.775  2.3949 1.9006  0.4229  2.1247  0.8452  1.6763  0.8463  12.573  3.3140 10.978  3.4582 1.594320       4.789773  
1 1 1 17  32 2  o 9.8805  2.2807 1.3333  0.3627  1.2245  0.6576  1.4670  0.8087  9.5838  3.0518 10.177  3.3902 -0.5935192     4.561481  
1 1 1 17  32 3  o 9.3701  2.2829 1.1604  0.3416  0.8076  0.5410  1.7650  0.9270  7.9922  2.7696 10.748  3.6298 -2.755843      4.565773  
1 1 1 17  32 4  o 9.6418  1.8953 1.1744  0.2495  1.1132  0.3806  1.2908  0.7245  9.7642  2.0176 9.5195  3.2089 0.2447462      3.790530  
1 1 1 17  32 5  o 6.3795  1.6992 0.4404  0.2023  0.2361  0.3376  0.7457  0.5046  5.2308  2.1045 7.5282  2.6684 -2.297431      3.398431  
1 1 1 17  33 0  o 4.5507  1.3775 0.0670  0.1532  0.0894  0.2594  0.0347  0.3740  4.3291  1.8044 4.7723  2.0818 -0.4431763     2.754931  
1 1 1 17  33 1  o 8.8822  2.0592 1.0440  0.2936  0.9264  0.5199  1.1966  0.6747  8.4692  2.7153 9.2951  3.0966 -0.8259344     4.118495  
1 1 1 17  33 2  o 9.9560  2.1405 1.3553  0.3299  0.9392  0.5885  1.8860  0.7507  8.3578  2.8894 11.554  3.1589 -3.196304      4.281023  
1 1 1 17  33 3  o 9.2961  2.4424 1.4078  0.4315  1.3095  0.9127  1.4959  0.8185  8.9356  3.5064 9.6565  3.4008 -0.7208920     4.884727  
1 1 1 18  0  0  o 132.279 4.3452 179.434 8.0807  167.881 15.584  191.876 16.784  127.847 6.1247 136.711 6.1653 0.000000       0.000000  
1 1 1 18  0  1  o 21.780  2.1758 4.9209  0.6506  4.9243  1.2648  4.9173  1.3400  21.918  2.9053 21.642  3.2398 0.000000       0.000000  
1 1 1 18  0  2  o 150.107 8.4462 245.109 13.615  257.973 45.275  239.577 19.469  147.779 15.629 152.436 6.4106 0.000000       0.000000  
1 1 1 18  0  3  o 9.2341  2.8218 1.1822  0.4482  0.4462  0.9703  1.8141  0.8331  6.6277  4.0236 11.840  3.9573 0.000000       0.000000  
1 1 1 18  0  4  o 5.7441  1.9176 0.4236  0.1715  0.1966  0.2713  0.8139  0.4663  3.8842  2.2302 7.6040  3.1201 0.000000       0.000000  
1 1 1 18  0  5  o 7.4566  1.7494 0.7147  0.1837  1.1525  0.4080  0.3562  0.3341  9.9889  2.3531 4.9244  2.5892 0.000000       0.000000  
1 1 1 18  0  6  o 4.2874  2.7021 0.1062  0.4781  0.1062  0.4781  0.1062  0.4781  4.2874  2.7021 4.2874  2.7021 0.000000       0.000000  
1 1 1 18  0  7  o 9.6790  3.3802 1.2364  0.5908  1.2364  0.5908  1.2364  0.5908  9.6790  3.3802 9.6790  3.3802 0.000000       0.000000  
1 1 1 18  0  8  o 38.654  4.1105 15.821  3.1141  15.821  3.1141  15.821  3.1141  38.654  4.1105 38.654  4.1105 0.000000       0.000000  
1 1 1 18  0  9  o 23.721  2.8706 5.9484  1.3287  5.9484  1.3287  5.9484  1.3287  23.721  2.8706 23.721  2.8706 0.000000       0.000000  
1 1 1 18  0  10 f 51.393  3.1543 27.314  3.2169  27.314  3.2169  27.314  3.2169  51.393  3.1543 51.393  3.1543 0.000000       0.000000  
1 1 1 18  0  11 o 11.889  2.2934 1.5743  0.4880  1.5743  0.4880  1.5743  0.4880  11.889  2.2934 11.889  2.2934 0.000000       0.000000  
1 1 1 18  0  12 o 6.1596  2.9722 0.5761  0.4220  0.5761  0.4220  0.5761  0.4220  6.1596  2.9722 6.1596  2.9722 0.000000       0.000000  
1 1 1 18  0  13 o 5.2810  2.9394 0.4094  0.4537  0.4094  0.4537  0.4094  0.4537  5.2810  2.9394 5.2810  2.9394 0.000000       0.000000  
1 1 1 18  0  14 o 9.4177  2.0033 1.1245  0.2340  1.4443  0.5185  0.8613  0.4266  10.955  2.7385 7.8808  2.9246 0.000000       0.000000  
1 1 1 18  0  15 o 4.8918  1.9145 0.3465  0.1965  0.5217  0.4155  0.1894  0.3726  5.7117  2.9155 4.0719  2.4821 0.000000       0.000000  
1 1 1 18  0  16 o 6.4027  1.9552 0.6195  0.1780  0.6481  0.4441  0.6004  0.2971  6.2951  3.0479 6.5102  2.4498 0.000000       0.000000  
1 1 1 18  0  17 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 18  1  0  o 8.6897  1.4830 0.7735  0.2179  -0.3599 0.6431  1.3543  0.3295  5.7548  2.6055 11.625  1.4173 -5.869839      2.965998  
1 1 1 18  1  1  o 60.592  1.2345 36.760  1.0168  37.369  2.4388  36.324  1.7439  60.988  1.9994 60.195  1.4485 0.7927322      2.468964  
1 1 1 18  1  2  o 78.975  1.7761 62.942  1.9490  62.184  4.3512  63.556  3.5301  78.476  2.7723 79.474  2.2209 -0.9984436     3.552232  
1 1 1 18  1  3  o 48.908  1.4715 24.036  1.0154  24.672  2.1307  23.458  1.9397  49.515  2.1516 48.301  2.0080 1.213886       2.943040  
1 1 1 18  1  4  o 80.001  1.3357 64.150  1.4819  65.912  3.3733  62.769  2.6429  80.934  2.0840 79.068  1.6713 1.865395       2.671374  
1 1 1 18  1  5  o 13.838  1.7268 1.1505  0.2184  0.3896  0.2657  4.6659  1.2275  6.2339  1.9324 21.442  2.8623 -15.20855      3.453575  
1 1 1 18  1  6  o 58.769  3.6213 36.431  3.0095  37.174  6.0771  35.702  5.9620  59.364  5.1185 58.174  5.1242 1.189938       7.242672  
1 1 1 18  1  7  o 55.561  2.1013 31.522  1.6462  31.659  3.4477  31.397  3.1506  55.626  3.0990 55.496  2.8386 0.1301575      4.202548  
1 1 1 18  1  8  o 32.394  1.7884 10.686  0.8111  10.480  1.4917  10.931  1.7777  32.103  2.3233 32.685  2.7195 -0.5824776     3.576773  
1 1 1 18  1  9  o 29.984  1.4940 9.1273  0.6291  9.0661  1.1764  9.1975  1.3523  29.907  1.9668 30.061  2.2493 -0.1538734     2.987940  
1 1 1 18  1  10 o 18.638  1.9647 3.5860  0.5120  3.4490  0.9329  3.7525  1.1350  18.296  2.5494 18.980  2.9900 -0.6834621     3.929312  
1 1 1 18  1  11 o 19.495  1.9326 3.9591  0.5136  3.8844  0.8862  4.0619  1.2216  19.405  2.2836 19.585  3.1186 -0.1806564     3.865270  
1 1 1 18  1  12 o 38.781  2.3529 16.288  1.2851  17.835  2.5671  14.736  2.5734  40.782  3.1474 36.780  3.4984 4.002483       4.705798  
1 1 1 18  1  13 o 7.3931  1.5508 0.4731  0.2148  1.0456  0.4169  -0.1353 0.4431  9.8260  2.1792 4.9602  2.2071 4.865731       3.101649  
1 1 1 18  1  14 o 7.2338  1.4001 0.5678  0.1476  0.6272  0.2669  0.4944  0.3304  7.6265  1.7803 6.8412  2.1614 0.7853408      2.800241  
1 1 1 18  1  15 o 9.7385  1.3411 1.0403  0.1780  1.0851  0.3660  0.9980  0.3465  9.9413  1.9091 9.5356  1.8839 0.4056225      2.682122  
1 1 1 18  1  16 o 13.634  1.2708 2.0129  0.2450  1.9796  0.4909  2.0461  0.4890  13.510  1.8170 13.758  1.7773 -0.2483435     2.541668  
1 1 1 18  1  17 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 18  2  0  o 46.478  1.4098 21.664  0.9249  22.671  1.9399  20.747  1.7676  47.504  2.0418 45.453  1.9445 2.051434       2.819579  
1 1 1 18  2  1  o 85.076  1.6919 72.829  2.0126  73.361  4.4177  72.383  3.6967  85.313  2.5891 84.840  2.1786 0.4727554      3.383790  
1 1 1 18  2  2  o 39.851  1.0195 15.911  0.5741  15.403  1.1137  16.452  1.1849  39.196  1.4207 40.505  1.4626 -1.309326      2.039040  
1 1 1 18  2  3  o 27.048  1.5989 7.2482  0.5603  7.8700  1.5122  6.8823  0.8901  27.913  2.7087 26.182  1.6998 1.731094       3.197865  
1 1 1 18  2  4  o 13.842  2.0046 2.0070  0.3814  1.6584  0.8202  2.3099  0.7127  12.547  3.2452 15.137  2.3542 -2.590418      4.009129  
1 1 1 18  2  5  o 68.234  3.5210 47.759  3.0890  52.639  8.4357  44.940  4.8737  70.253  6.0038 66.215  3.6802 4.038338       7.041975  
1 1 1 18  2  6  o 12.677  2.3421 0.0000  0.0000  ?       ?       1.6762  0.5715  ?       ?      12.677  2.3421 ?              ?         
1 1 1 18  2  7  o 48.160  2.6202 23.999  1.5800  24.082  2.4765  23.853  4.3649  48.689  2.5431 47.631  4.5819 1.058334       5.240396  
1 1 1 18  2  8  f 31.364  1.3957 9.9789  0.6014  10.109  1.0623  9.8090  1.3864  31.654  1.6779 31.075  2.2307 0.5786438      2.791305  
1 1 1 18  2  9  o 41.323  2.9252 18.542  1.4936  19.796  2.3778  16.423  4.0166  43.926  2.7066 38.721  5.1867 5.204796       5.850410  
1 1 1 18  2  10 o 7.0606  1.9367 0.2675  0.2881  0.6401  0.6123  -0.0637 0.5443  8.3167  2.9401 5.8045  2.5216 2.512163       3.873325  
1 1 1 18  2  11 o 39.940  2.3116 17.000  1.2889  17.029  2.3690  16.965  2.8270  40.209  2.9459 39.672  3.5630 0.5364075      4.623145  
1 1 1 18  2  12 o 23.528  1.4581 5.7904  0.4736  6.6223  0.8957  4.8569  1.0049  25.445  1.7601 21.611  2.3250 3.833122       2.916125  
1 1 1 18  2  13 o 14.504  2.3672 2.1693  0.3777  1.8780  0.5182  2.9525  1.3933  13.466  1.9240 15.543  4.3258 -2.076345      4.734402  
1 1 1 18  2  14 o 8.6421  1.5279 0.7873  0.1779  1.0451  0.4598  0.6247  0.2901  9.6982  2.3843 7.5861  1.9114 2.112097       3.055815  
1 1 1 18  2  15 o 12.974  1.4448 1.8491  0.2542  1.6804  0.5425  1.9980  0.4785  12.206  2.3061 13.741  1.7410 -1.534971      2.889521  
1 1 1 18  2  16 o 7.6605  1.9365 0.6782  0.2662  0.6660  0.5425  0.6899  0.5227  7.6242  2.7602 7.6967  2.7169 -0.7247496E-01 3.873008  
1 1 1 18  2  17 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 18  3  0  o 70.607  1.4242 50.200  1.4041  48.799  3.0616  51.387  2.5936  69.664  2.1974 71.550  1.8124 -1.886253      2.848452  
1 1 1 18  3  1  o 55.515  1.5281 30.811  1.1745  32.541  2.7097  29.487  2.0732  56.849  2.3833 54.182  1.9132 2.666985       3.056149  
1 1 1 18  3  2  o 12.089  1.5877 1.5100  0.2614  0.7693  0.4754  2.4149  0.5807  8.6726  2.5643 15.504  1.8728 -6.831890      3.175367  
1 1 1 18  3  3  o 48.970  1.3678 24.182  0.9415  25.538  1.8105  22.713  1.9616  50.423  1.7954 47.518  2.0640 2.904305       2.735579  
1 1 1 18  3  4  o 23.807  1.4231 5.7094  0.4680  5.6379  1.0643  5.7656  0.8355  23.655  2.2496 23.958  1.7436 -0.3021011     2.846208  
1 1 1 18  3  5  o 13.345  1.7548 1.8655  0.3108  1.6512  0.7224  2.0273  0.5456  12.502  2.9361 14.188  1.9227 -1.686085      3.509576  
1 1 1 18  3  6  o 10.155  1.9990 0.9101  0.2442  1.7165  0.8735  0.5971  0.3390  12.722  3.3763 7.5882  2.1410 5.133394       3.997904  
1 1 1 18  3  7  o 39.594  2.5333 16.184  1.4180  16.421  2.8097  15.943  2.8628  39.908  3.5202 39.281  3.6441 0.6269569      5.066675  
1 1 1 18  3  8  o 31.057  1.7368 9.7851  0.7593  8.8927  1.4130  10.822  1.6412  29.549  2.3909 32.564  2.5199 -3.014896      3.473660  
1 1 1 18  3  9  o 23.831  1.4548 5.7443  0.4139  5.8309  1.2410  5.7010  0.6211  23.859  2.6007 23.804  1.3046 0.5465698E-01  2.909593  
1 1 1 18  3  10 o 44.843  2.3394 20.995  1.4749  23.304  3.2182  19.041  2.7227  47.032  3.4213 42.654  3.1916 4.377747       4.678875  
1 1 1 18  3  11 o 11.869  1.6927 1.4541  0.2784  2.2975  0.6503  0.8225  0.4869  14.938  2.1766 8.8006  2.5930 6.137288       3.385437  
1 1 1 18  3  12 o 21.458  1.4519 4.7508  0.4346  4.7466  0.9584  4.7543  0.7953  21.386  2.2407 21.530  1.8470 -0.1432743     2.903808  
1 1 1 18  3  13 o 12.155  1.8889 1.5797  0.2973  1.3818  0.4770  1.9073  0.7896  11.325  2.1837 12.984  3.0826 -1.659289      3.777714  
1 1 1 18  3  14 o 7.3564  1.5394 0.5482  0.1801  0.9266  0.4086  0.2500  0.3221  9.1557  2.2456 5.5571  2.1062 3.598637       3.078762  
1 1 1 18  3  15 o 8.4224  1.4863 0.8094  0.1759  0.6516  0.4162  0.9249  0.3047  7.6151  2.4281 9.2297  1.7148 -1.614586      2.972626  
1 1 1 18  3  16 o 10.671  2.0408 1.4636  0.3659  0.5505  0.7913  2.2490  0.6807  7.6352  3.1649 13.708  2.5775 -6.072467      4.081700  
1 1 1 18  3  17 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 18  4  0  o 80.243  1.8064 64.464  1.9594  67.358  4.8015  62.470  3.3103  81.654  2.9401 78.832  2.0996 2.822403       3.612845  
1 1 1 18  4  1  o 49.107  1.3435 24.260  0.8708  24.050  2.2066  24.398  1.4384  48.885  2.2570 49.328  1.4579 -0.4433937     2.686911  
1 1 1 18  4  2  o 66.767  2.7829 45.583  2.5406  44.913  5.9313  46.085  4.4442  66.135  4.4842 67.399  3.2969 -1.264137      5.565798  
1 1 1 18  4  3  o 34.676  1.4660 12.101  0.7167  13.541  1.4710  10.733  1.3976  36.695  2.0044 32.657  2.1398 4.038055       2.931973  
1 1 1 18  4  4  o 33.297  1.5226 11.085  0.6949  11.735  1.6519  10.613  1.1995  34.102  2.4220 32.492  1.8458 1.609463       3.045168  
1 1 1 18  4  5  o 51.964  2.0044 27.910  1.4081  24.385  3.2317  30.633  2.4952  48.858  3.3073 55.070  2.2655 -6.211636      4.008806  
1 1 1 18  4  6  o 10.370  1.9203 1.0725  0.2663  1.4650  0.7256  0.8450  0.4207  11.767  3.0564 8.9726  2.3256 2.793917       3.840579  
1 1 1 18  4  7  o 15.061  1.7299 1.9394  0.3115  4.6702  1.0488  0.7857  0.4431  21.445  2.4454 8.6778  2.4475 12.76690       3.459783  
1 1 1 18  4  8  o 6.5356  1.5818 0.3981  0.1766  0.4403  0.3527  0.3557  0.3538  6.7463  2.2389 6.3250  2.2350 0.4212689      3.163514  
1 1 1 18  4  9  o 14.746  2.1793 2.2919  0.4538  1.2804  0.8372  3.4893  0.9911  11.058  3.4310 18.434  2.6882 -7.375994      4.358655  
1 1 1 18  4  10 o 46.971  2.1124 22.004  1.3331  28.793  3.4933  17.813  2.1559  52.361  3.3358 41.580  2.5924 10.78098       4.224705  
1 1 1 18  4  11 o 13.368  2.0606 1.9524  0.3793  1.7415  0.7607  2.1622  0.7564  12.589  3.0493 14.147  2.7723 -1.558730      4.121165  
1 1 1 18  4  12 o 12.512  1.6862 1.6669  0.2914  1.4993  0.5904  1.8304  0.5755  11.734  2.5855 13.290  2.1652 -1.556383      3.372352  
1 1 1 18  4  13 o 9.6227  1.7846 1.0207  0.2368  1.0985  0.3785  0.8907  0.6326  10.139  1.9359 9.1064  2.9986 1.032603       3.569204  
1 1 1 18  4  14 o 12.250  1.5101 1.6496  0.2489  1.2440  0.5135  2.0312  0.4829  10.530  2.4767 13.969  1.7285 -3.439103      3.020236  
1 1 1 18  4  15 o 9.0355  1.4509 0.9092  0.1797  0.8389  0.3283  0.9943  0.3970  8.6882  1.9390 9.3828  2.1590 -0.6946125     2.901843  
1 1 1 18  4  16 f 7.1004  1.6822 0.5310  0.2238  0.0951  0.5600  0.8212  0.3727  5.8363  2.5467 8.3645  2.1986 -2.528143      3.364436  
1 1 1 18  4  17 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 18  5  0  o 28.369  1.6891 8.0264  0.6515  8.5927  1.5863  7.6317  1.1056  29.180  2.7181 27.557  2.0060 1.623322       3.378184  
1 1 1 18  5  1  o 38.613  1.1805 14.853  0.6343  16.024  1.4469  13.939  1.1292  39.945  1.8112 37.280  1.5145 2.664780       2.360967  
1 1 1 18  5  2  o 33.280  1.3803 10.994  0.6376  12.422  1.4829  9.9158  1.1186  35.139  2.1100 31.421  1.7800 3.717138       2.760516  
1 1 1 18  5  3  o 49.517  1.2328 24.564  0.8560  25.428  1.8708  23.835  1.5781  50.303  1.8595 48.731  1.6192 1.572544       2.465685  
1 1 1 18  5  4  o 56.428  2.5865 31.768  1.6279  34.614  5.4600  30.559  2.3194  57.777  4.7251 55.079  2.1055 2.698128       5.173006  
1 1 1 18  5  5  o 43.440  1.7379 19.397  0.8888  18.229  2.6517  19.985  1.3368  42.277  3.1361 44.603  1.4985 -2.326160      3.475729  
1 1 1 18  5  6  o 31.890  1.2494 10.241  0.5620  10.256  1.0800  10.224  1.1718  31.924  1.6915 31.856  1.8392 0.6780052E-01  2.498785  
1 1 1 18  5  7  o 12.668  1.5992 1.1559  0.1991  3.1366  0.9588  0.6369  0.2512  17.533  2.7343 7.8031  1.6595 9.730003       3.198458  
1 1 1 18  5  8  o 38.135  1.8226 14.862  0.9822  14.661  1.9149  15.075  2.0167  37.885  2.5272 38.384  2.6270 -0.4987984     3.645211  
1 1 1 18  5  9  o 39.394  2.4351 16.571  1.1930  14.962  3.2105  17.522  1.8986  37.352  4.2977 41.435  2.2910 -4.083397      4.870200  
1 1 1 18  5  10 f 41.124  1.7355 16.648  0.9675  22.563  2.4862  12.880  1.5840  46.757  2.6586 35.490  2.2316 11.26712       3.471011  
1 1 1 18  5  11 o 25.054  1.6294 6.5558  0.5609  5.9868  1.2539  7.0164  1.0150  23.939  2.6190 26.170  1.9393 -2.231024      3.258841  
1 1 1 18  5  12 o 27.834  1.8043 8.1684  0.7074  8.9876  1.4173  7.3520  1.4124  29.300  2.4186 26.367  2.6782 2.933170       3.608652  
1 1 1 18  5  13 o 15.859  1.6293 2.7239  0.3201  2.8547  0.5215  2.5161  0.8288  16.683  1.5629 15.034  2.8594 1.648692       3.258603  
1 1 1 18  5  14 o 8.8114  1.6024 0.8674  0.2038  0.6827  0.4160  1.0447  0.3994  7.8773  2.4133 9.7456  2.1087 -1.868253      3.204804  
1 1 1 18  5  15 o 6.5445  1.4947 0.4578  0.1609  0.3267  0.3173  0.5926  0.3264  5.8184  2.1107 7.2705  2.1169 -1.452130      2.989323  
1 1 1 18  5  16 o 7.3743  1.9091 0.6041  0.2695  0.3414  0.5394  0.8666  0.5388  6.4174  2.6307 8.3312  2.7672 -1.913724      3.818129  
1 1 1 18  6  0  o 53.099  1.1975 28.227  0.8936  29.412  1.9342  27.209  1.6610  54.122  1.7869 52.077  1.5948 2.045135       2.395086  
1 1 1 18  6  1  o 25.950  1.2947 6.7493  0.4742  7.2624  0.9971  6.2839  0.9042  26.887  1.8542 25.013  1.8074 1.873865       2.589411  
1 1 1 18  6  2  o 35.273  1.1174 12.485  0.5574  12.421  1.1190  12.549  1.1106  35.181  1.5903 35.365  1.5702 -0.1834831     2.234877  
1 1 1 18  6  3  o 83.137  1.7011 69.529  1.9047  70.695  4.6654  68.724  3.2187  83.604  2.7902 82.670  1.9467 0.9341660      3.402179  
1 1 1 18  6  4  o 44.169  1.3874 20.014  0.8351  22.458  1.5154  17.014  1.8601  47.280  1.6026 41.059  2.2651 6.221714       2.774749  
1 1 1 18  6  5  o 52.061  2.3668 28.704  1.5371  24.143  4.0346  31.512  2.4832  48.271  4.1791 55.851  2.2231 -7.579552      4.733603  
1 1 1 18  6  6  o 17.945  1.6612 3.2980  0.4119  2.9210  0.8964  3.6186  0.7622  16.956  2.6433 18.935  2.0128 -1.979235      3.322369  
1 1 1 18  6  7  o 44.226  1.6820 19.808  1.0472  21.179  2.2550  18.619  1.9550  45.621  2.4715 42.830  2.2823 2.791569       3.364087  
1 1 1 18  6  8  o 7.9954  1.9608 0.5890  0.2722  0.7200  0.5598  0.4651  0.5297  8.5439  2.8208 7.4469  2.7244 1.097032       3.921644  
1 1 1 18  6  9  o 45.953  2.6854 22.918  1.6457  19.232  3.7952  25.741  2.9057  42.067  4.5109 49.840  2.9151 -7.773087      5.370785  
1 1 1 18  6  10 o 45.476  2.2823 20.491  1.3205  26.864  3.8534  17.169  2.0090  50.099  3.8457 40.853  2.4589 9.246716       4.564608  
1 1 1 18  6  11 o 35.795  2.2686 13.791  1.1171  14.656  2.0266  12.728  2.4892  37.383  2.7106 34.207  3.6385 3.176090       4.537155  
1 1 1 18  6  12 o 26.812  1.7827 7.5190  0.6596  7.1587  1.1562  7.9976  1.5356  26.229  2.2041 27.396  2.8026 -1.166653      3.565481  
1 1 1 18  6  13 o 5.7530  1.5839 0.2170  0.1889  0.3685  0.3903  0.0749  0.3659  6.4003  2.3387 5.1058  2.1365 1.294441       3.167723  
1 1 1 18  6  14 o 9.9309  1.7413 1.1189  0.2423  1.1970  0.4385  1.0224  0.5415  10.410  2.1765 9.4516  2.7186 0.9586143      3.482529  
1 1 1 18  6  15 o 15.761  1.5586 2.6899  0.3349  3.0940  0.8208  2.4115  0.5656  16.547  2.4801 14.975  1.8886 1.572254       3.117266  
1 1 1 18  6  16 o 7.2722  1.6882 0.6149  0.1934  0.6248  0.3056  0.5979  0.5268  7.3243  2.0215 7.2201  2.7043 0.1042137      3.376312  
1 1 1 18  7  0  o 35.911  1.1478 13.011  0.5766  13.892  1.0913  12.024  1.2225  37.219  1.4661 34.603  1.7665 2.615780       2.295639  
1 1 1 18  7  1  o 16.843  1.3862 2.8682  0.3238  3.0077  0.5918  2.6998  0.7148  17.308  1.7098 16.377  2.1823 0.9306698      2.772306  
1 1 1 18  7  2  o 41.686  1.0865 17.388  0.6337  16.886  1.1584  17.993  1.3990  41.035  1.4114 42.337  1.6522 -1.302246      2.172997  
1 1 1 18  7  3  o 60.171  5.0921 0.0000  0.0000  ?       ?       37.693  6.1279  ?       ?      60.171  5.0921 ?              ?         
1 1 1 18  7  4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 18  7  5  o 12.358  1.8358 1.6022  0.3077  1.6284  0.6808  1.5806  0.5614  12.417  2.8070 12.300  2.3668 0.1169968      3.671698  
1 1 1 18  7  6  o 29.832  1.1741 8.9940  0.4917  9.5751  0.9437  8.3620  1.0266  30.856  1.5293 28.807  1.7819 2.049820       2.348131  
1 1 1 18  7  7  o 12.133  1.6225 1.5312  0.2616  1.4779  0.6214  1.5699  0.4518  11.799  2.6919 12.467  1.8121 -0.6679764     3.244982  
1 1 1 18  7  8  o 40.842  1.5042 16.611  0.8447  19.499  2.0413  14.572  1.4411  43.748  2.3330 37.937  1.8993 5.811195       3.008400  
1 1 1 18  7  9  o 28.519  1.9705 8.3867  0.7635  8.1822  1.3064  8.6743  1.8374  28.257  2.3116 28.781  3.1920 -0.5239525     3.941095  
1 1 1 18  7  10 o 46.983  2.3947 22.736  1.5430  28.786  3.8000  18.600  2.5978  51.870  3.6630 42.096  3.0855 9.773388       4.789380  
1 1 1 18  7  11 f 27.942  1.8307 8.2076  0.7166  7.1807  1.4614  9.1958  1.4061  26.115  2.7979 29.769  2.3617 -3.653679      3.661453  
1 1 1 18  7  12 o 16.716  2.3752 2.9895  0.4779  2.6898  0.7143  3.5955  1.4445  16.058  2.2240 17.374  4.1977 -1.315681      4.750488  
1 1 1 18  7  13 o 18.751  1.9321 3.6836  0.4737  3.2495  0.7510  4.4251  1.2829  17.585  2.1354 19.917  3.2206 -2.331814      3.864222  
1 1 1 18  7  14 o 17.080  1.8150 3.2641  0.4190  3.5300  0.7841  2.9589  0.8997  18.145  2.1607 16.014  2.9169 2.130630       3.630017  
1 1 1 18  7  15 o 11.672  1.4641 1.5123  0.2355  1.6601  0.4708  1.3645  0.4710  12.400  1.8986 10.944  2.2292 1.455467       2.928135  
1 1 1 18  7  16 o 5.5760  1.6407 0.2093  0.2113  0.1889  0.3829  0.2345  0.4716  5.3339  2.2057 5.8181  2.4295 -0.4841533     3.281343  
1 1 1 18  8  0  o 70.900  2.1690 51.289  2.1174  48.006  4.7653  53.915  3.8105  68.717  3.4674 73.084  2.6069 -4.366615      4.338037  
1 1 1 18  8  1  o 57.608  1.0439 33.295  0.8423  33.214  1.8296  33.364  1.5610  57.529  1.5902 57.687  1.3530 -0.1580658     2.087873  
1 1 1 18  8  2  o 25.284  1.2999 6.3701  0.4570  5.9210  0.8105  6.9507  1.0480  24.282  1.6689 26.286  1.9934 -2.003685      2.599815  
1 1 1 18  8  3  f 11.621  1.5153 1.1237  0.2130  0.4737  0.2997  2.7201  0.7360  6.8221  2.0400 16.420  2.2412 -9.597687      3.030581  
1 1 1 18  8  4  o 11.595  1.4037 1.1757  0.2003  0.5257  0.2915  2.6041  0.6405  7.1173  1.9777 16.072  1.9925 -8.955032      2.807392  
1 1 1 18  8  5  o 54.247  1.6440 29.614  1.2521  32.198  2.7490  27.452  2.2994  56.377  2.4381 52.117  2.2059 4.259716       3.287921  
1 1 1 18  8  6  o 19.562  1.4117 3.8644  0.3900  3.5530  0.7594  4.1931  0.8018  18.750  2.0251 20.375  1.9675 -1.624870      2.823481  
1 1 1 18  8  7  o 41.346  1.6058 17.225  0.9031  18.374  2.1924  16.420  1.5357  42.408  2.5848 40.284  1.9061 2.123653       3.211625  
1 1 1 18  8  8  o 43.474  1.4793 19.127  0.9003  20.017  1.9875  18.390  1.6459  44.346  2.2409 42.602  1.9317 1.743938       2.958560  
1 1 1 18  8  9  f 17.104  1.8611 3.0237  0.4489  2.9277  0.9257  3.1141  0.8716  16.815  2.7526 17.393  2.5056 -0.5783482     3.722217  
1 1 1 18  8  10 o 15.080  2.1282 2.3558  0.3943  2.1512  0.6000  2.7478  1.1496  14.488  2.0708 15.673  3.7188 -1.184767      4.256450  
1 1 1 18  8  11 o 11.386  1.6228 1.2880  0.2493  2.1112  0.6483  0.7737  0.4050  14.276  2.2706 8.4965  2.3190 5.779173       3.245557  
1 1 1 18  8  12 o 32.199  2.7643 11.861  1.1876  12.314  2.0422  11.231  2.8380  33.721  3.0280 30.676  4.6257 3.044962       5.528652  
1 1 1 18  8  13 o 21.475  1.9536 5.0325  0.5579  5.1778  0.9464  4.8239  1.3591  22.197  2.1319 20.753  3.2744 1.444164       3.907295  
1 1 1 18  8  14 o 11.413  1.6980 1.4538  0.2715  1.8963  0.5671  1.0474  0.5209  13.287  2.1340 9.5384  2.6417 3.748824       3.395973  
1 1 1 18  8  15 o 12.712  1.4189 1.7850  0.2413  1.7780  0.5536  1.7903  0.4276  12.447  2.3105 12.977  1.6476 -0.5296268     2.837749  
1 1 1 18  8  16 o 8.7106  2.2364 1.0151  0.3506  0.7954  0.6218  1.2990  0.8036  7.9326  2.9445 9.4885  3.3670 -1.555943      4.472892  
1 1 1 18  9  0  o 44.584  1.1140 19.778  0.6831  21.197  1.6148  18.738  1.1839  45.939  1.7576 43.229  1.3693 2.709782       2.228001  
1 1 1 18  9  1  o 44.393  1.0372 19.744  0.6390  19.535  1.1458  20.008  1.4449  44.143  1.2978 44.643  1.6183 -0.4999542     2.074380  
1 1 1 18  9  2  o 13.896  1.5388 1.8960  0.2853  1.2985  0.4764  2.7881  0.7114  11.159  2.2133 16.634  2.1384 -5.474515      3.077564  
1 1 1 18  9  3  o 16.689  2.5037 2.8194  0.8357  2.8194  0.8357  ?       ?       16.689  2.5037 ?       ?      ?              ?         
1 1 1 18  9  4  o 53.638  1.3690 28.902  1.0271  30.106  2.2743  27.911  1.8729  54.621  2.0819 52.656  1.7785 1.965237       2.738085  
1 1 1 18  9  5  o 19.383  1.6232 3.9458  0.4110  3.1233  0.9750  4.5452  0.7105  17.516  2.7830 21.251  1.6716 -3.734663      3.246454  
1 1 1 18  9  6  o 58.870  2.0282 35.488  1.6627  35.262  3.6860  35.674  3.0291  58.562  3.1471 59.179  2.5593 -0.6165009     4.056347  
1 1 1 18  9  7  f 20.628  1.9755 4.6451  0.4944  3.5575  1.2376  5.3687  0.8234  18.209  3.5241 23.047  1.7863 -4.838140      3.950945  
1 1 1 18  9  8  o 31.985  1.6920 10.343  0.7093  10.969  1.8565  9.9564  1.1480  32.617  2.8459 31.353  1.8307 1.263502       3.383911  
1 1 1 18  9  9  o 23.286  1.5317 5.5373  0.5031  5.5308  1.0479  5.5432  0.9678  23.253  2.2534 23.318  2.0752 -0.6566620E-01 3.063347  
1 1 1 18  9  10 o 15.866  1.6159 2.5684  0.3585  3.0361  0.8111  2.1979  0.6424  17.126  2.3682 14.605  2.1992 2.520142       3.231876  
1 1 1 18  9  11 o 25.894  2.0377 7.2287  0.7196  8.1094  1.3163  6.1666  1.5874  27.910  2.3581 23.878  3.3240 4.031786       4.075489  
1 1 1 18  9  12 o 9.6087  1.8869 0.9998  0.2519  1.0032  0.3989  0.9941  0.6838  9.6359  2.1267 9.5815  3.1175 0.5442905E-01  3.773799  
1 1 1 18  9  13 o 12.776  1.8519 1.8046  0.2974  1.8441  0.4695  1.7364  0.8111  13.339  1.7598 12.212  3.2591 1.127594       3.703847  
1 1 1 18  9  14 o 12.043  2.2030 1.7364  0.3745  2.0998  0.8465  1.4481  0.6717  13.092  3.2451 10.994  2.9803 2.098945       4.405972  
1 1 1 18  9  15 o 7.9148  1.9139 0.6900  0.2351  0.6335  0.7904  0.7139  0.3347  7.9332  3.2085 7.8965  2.0874 0.3674603E-01  3.827757  
1 1 1 18  9  16 o 7.2088  1.9240 0.5920  0.2742  0.3489  0.5296  0.8530  0.5686  6.3096  2.6000 8.1080  2.8366 -1.798428      3.847901  
1 1 1 18  10 0  o 43.337  1.5053 19.161  0.8585  17.753  2.1366  20.107  1.4351  41.923  2.5482 44.751  1.6034 -2.828194      3.010673  
1 1 1 18  10 1  o 51.700  1.5396 26.886  1.1225  28.285  2.3782  25.636  2.1258  52.957  2.2454 50.442  2.1072 2.514938       3.079297  
1 1 1 18  10 2  o 44.155  1.2855 19.853  0.7685  18.199  1.7941  21.092  1.3443  42.478  2.1118 45.832  1.4666 -3.353039      2.571055  
1 1 1 18  10 3  o 40.906  3.0672 11.411  1.1224  6.4226  1.3691  34.109  6.2300  25.151  2.7218 56.662  5.4976 -31.51034      6.134415  
1 1 1 18  10 4  o 63.389  2.5087 41.045  1.9790  42.158  5.5867  40.434  3.0645  63.596  4.3923 63.181  2.4252 0.4148331      5.017362  
1 1 1 18  10 5  o 32.568  1.8567 10.689  0.8115  11.360  2.0293  10.241  1.3523  33.316  3.0455 31.820  2.1249 1.495684       3.713478  
1 1 1 18  10 6  o 34.094  1.8374 11.513  0.8053  13.354  2.2418  10.481  1.2568  36.005  3.1132 32.184  1.9526 3.820568       3.674886  
1 1 1 18  10 7  o 19.670  1.6752 3.8950  0.4533  4.3165  1.0792  3.5897  0.7817  20.533  2.6281 18.807  2.0782 1.725937       3.350460  
1 1 1 18  10 8  o 47.072  1.6375 22.665  1.0880  23.176  2.2703  22.194  2.0892  47.547  2.3874 46.596  2.2418 0.9511871      3.274938  
1 1 1 18  10 9  o 21.219  1.7235 4.6236  0.4948  4.6563  1.1927  4.6004  0.8456  21.186  2.8149 21.251  1.9895 -0.6501770E-01 3.446962  
1 1 1 18  10 10 o 16.238  2.1778 2.4292  0.3665  4.0619  1.4511  1.8775  0.4904  18.919  3.9624 13.557  1.8085 5.362035       4.355660  
1 1 1 18  10 11 o 22.456  1.7624 5.4248  0.5039  5.8820  0.8282  4.7145  1.2868  23.970  1.7276 20.942  3.0724 3.028625       3.524863  
1 1 1 18  10 12 o 7.6722  1.5407 0.6254  0.1782  0.8286  0.3766  0.4429  0.3383  8.7297  2.1649 6.6147  2.1928 2.115023       3.081432  
1 1 1 18  10 13 o 23.613  2.7642 6.6841  0.7641  6.6327  1.1768  6.7794  2.1787  24.849  2.3679 22.378  4.9957 2.470732       5.528478  
1 1 1 18  10 14 o 18.670  3.1902 4.8246  0.7744  4.2777  1.2141  5.7878  2.1380  18.596  3.3902 18.744  5.4051 -0.1486340     6.380325  
1 1 1 18  10 15 f 8.1724  2.0316 0.7959  0.2895  0.7492  0.5295  0.8522  0.6386  7.9558  2.7416 8.3891  2.9989 -0.4333014     4.063219  
1 1 1 18  10 16 f 10.595  3.2187 2.5011  0.7813  1.6387  1.1631  4.2665  2.3807  9.6641  3.8988 11.526  5.1225 -1.861583      6.437469  
1 1 1 18  11 0  o 56.183  1.6340 31.934  1.2934  33.360  2.5081  30.416  2.6706  57.510  2.1806 54.856  2.4342 2.654263       3.268093  
1 1 1 18  11 1  o 49.146  1.2978 24.194  0.8978  26.692  1.9407  22.043  1.6706  51.487  1.8846 46.805  1.7847 4.682255       2.595568  
1 1 1 18  11 2  o 35.295  1.5756 12.581  0.7854  11.588  1.5343  13.622  1.6090  33.863  2.2654 36.727  2.1905 -2.863632      3.151216  
1 1 1 18  11 3  o 20.946  1.3465 3.8888  0.3554  2.2471  0.5250  7.3290  1.1002  14.941  1.7569 26.952  2.0410 -12.01092      2.692992  
1 1 1 18  11 4  o 67.670  3.0158 47.409  2.8363  51.183  6.4871  44.477  5.0397  69.783  4.6481 65.557  3.8438 4.226517       6.031515  
1 1 1 18  11 5  o 20.121  1.6772 4.0423  0.4645  4.6608  1.1147  3.6003  0.7964  21.385  2.6063 18.856  2.1118 2.528715       3.354435  
1 1 1 18  11 6  o 33.768  1.8296 11.624  0.8552  11.937  1.9552  11.380  1.5202  34.087  2.8679 33.448  2.2725 0.6391716      3.659107  
1 1 1 18  11 7  o 7.0433  1.5474 0.4963  0.1736  0.6307  0.3485  0.3628  0.3458  7.7624  2.1645 6.3242  2.2121 1.438215       3.094838  
1 1 1 18  11 8  o 8.0315  1.8375 0.6399  0.2316  0.6077  0.5867  0.6609  0.3827  8.1247  2.8775 7.9382  2.2861 0.1865382      3.675088  
1 1 1 18  11 9  o 15.613  1.6285 2.4614  0.3422  2.7820  0.8645  2.2513  0.5665  16.369  2.6406 14.857  1.9067 1.512344       3.257016  
1 1 1 18  11 10 o 13.802  2.1119 1.9780  0.3471  2.3090  1.0912  1.8236  0.5091  14.263  3.7684 13.341  1.9079 0.9221420      4.223869  
1 1 1 18  11 11 f 24.638  2.5616 6.7337  0.7574  6.5652  1.1766  7.0380  2.1257  25.037  2.3498 24.239  4.5525 0.7974720      5.123148  
1 1 1 18  11 12 o 18.077  1.3478 3.3916  0.3359  3.3481  0.5936  3.4483  0.7737  18.032  1.6459 18.122  2.1347 -0.9000778E-01 2.695536  
1 1 1 18  11 13 o 6.7512  1.5800 0.4491  0.1595  0.3431  0.2447  0.6475  0.4580  5.7614  1.8645 7.7410  2.5514 -1.979612      3.160050  
1 1 1 18  11 14 o 7.9793  1.9701 0.7135  0.2739  0.7655  0.5090  0.6528  0.5928  8.1570  2.6897 7.8017  2.8792 0.3552809      3.940122  
1 1 1 18  11 15 f 6.4000  1.8413 0.3443  0.2423  0.4871  0.6551  0.2604  0.3845  7.1433  2.9089 5.6567  2.2581 1.486548       3.682537  
1 1 1 18  11 16 o 7.1685  1.8127 0.6371  0.2206  0.6144  0.3399  0.6792  0.6281  7.0549  2.1857 7.2821  2.8925 -0.2272110     3.625491  
1 1 1 18  12 0  o 14.334  1.3765 2.0644  0.2777  1.7752  0.5259  2.3882  0.5886  13.271  1.9814 15.397  1.9114 -2.126119      2.753086  
1 1 1 18  12 1  o 19.889  1.4909 3.9739  0.4149  4.2085  0.9215  3.7818  0.7546  20.407  2.2578 19.371  1.9478 1.036280       2.981892  
1 1 1 18  12 2  o 43.524  1.5104 19.129  0.9297  19.044  1.8507  19.214  1.8681  43.428  2.1307 43.620  2.1413 -0.1915169     3.020776  
1 1 1 18  12 3  o 16.158  1.0754 1.9858  0.1790  1.2613  0.2308  4.4883  0.7971  11.217  1.0286 21.099  1.8888 -9.882041      2.150765  
1 1 1 18  12 4  o 30.889  1.5043 9.5536  0.6507  11.140  1.4598  8.2780  1.1739  33.165  2.2007 28.613  2.0514 4.552147       3.008573  
1 1 1 18  12 5  o 8.8534  1.4111 0.7312  0.1617  1.3908  0.4737  0.3894  0.2456  11.533  2.1342 6.1739  1.8467 5.359012       2.822266  
1 1 1 18  12 6  o 30.918  1.6759 9.5687  0.6948  10.709  1.7666  8.8292  1.1452  32.313  2.7337 29.524  1.9395 2.789017       3.351789  
1 1 1 18  12 7  o 20.066  1.4622 4.0688  0.4122  3.4768  0.7609  4.7686  0.8994  18.486  2.0581 21.646  2.0775 -3.160131      2.924321  
1 1 1 18  12 8  o 46.514  2.4783 22.688  1.5880  23.989  3.7074  21.713  2.7779  47.372  3.9131 45.656  3.0422 1.716625       4.956558  
1 1 1 18  12 9  o 26.216  1.9250 7.3510  0.6616  6.3626  1.6036  8.0452  1.1263  24.418  3.2836 28.014  2.0102 -3.595778      3.850069  
1 1 1 18  12 10 o 9.0680  2.0349 0.7864  0.2395  1.0425  0.8734  0.6897  0.3299  10.104  3.5173 8.0322  2.0473 2.071582       4.069768  
1 1 1 18  12 11 f 11.550  1.3437 1.3893  0.2085  1.3347  0.3657  1.4618  0.4852  11.421  1.6010 11.679  2.1585 -0.2586956     2.687444  
1 1 1 18  12 12 o 10.337  1.5116 1.0812  0.1951  0.8452  0.2985  1.5269  0.5638  8.9052  1.7377 11.768  2.4738 -2.862693      3.023123  
1 1 1 18  12 13 o 10.609  1.7138 1.2728  0.2531  1.4404  0.4481  1.0552  0.5816  11.668  1.9202 9.5500  2.8393 2.118060       3.427668  
1 1 1 18  12 14 f 5.1975  1.4500 0.1768  0.1629  0.0168  0.3601  0.3088  0.2974  4.7527  2.0576 5.6424  2.0435 -0.8897076     2.899924  
1 1 1 18  12 15 o 5.9117  1.8128 0.1921  0.2175  0.5311  0.7620  0.0566  0.3045  7.3483  3.0795 4.4751  1.9136 2.873233       3.625604  
1 1 1 18  13 0  o 39.439  1.8560 15.768  1.0295  15.553  1.9340  16.012  2.2012  39.185  2.4678 39.693  2.7728 -0.5081711     3.711958  
1 1 1 18  13 1  o 10.391  1.1229 1.1134  0.1583  1.3433  0.3166  0.8836  0.3165  11.566  1.3688 9.2156  1.7806 2.350855       2.245877  
1 1 1 18  13 2  o 54.772  1.7503 30.600  1.3443  34.272  2.6427  26.798  2.7362  58.197  2.2705 51.347  2.6645 6.849976       3.500656  
1 1 1 18  13 3  o 26.152  1.3203 6.7789  0.4798  5.7261  0.8386  8.1867  1.1214  23.834  1.7593 28.471  1.9693 -4.636072      2.640696  
1 1 1 18  13 4  o 35.553  1.5651 12.787  0.7846  13.853  1.6677  11.839  1.4818  36.938  2.2574 34.168  2.1683 2.769386       3.130131  
1 1 1 18  13 5  o 40.004  1.6865 16.157  0.9406  17.932  2.1424  14.768  1.6767  41.888  2.5573 38.120  2.1992 3.767605       3.372915  
1 1 1 18  13 6  f 13.241  1.5337 1.8470  0.2681  1.0175  0.4976  2.8159  0.5812  9.7914  2.5252 16.690  1.7413 -6.898632      3.067361  
1 1 1 18  13 7  o 28.577  1.9879 8.4207  0.7561  8.7291  1.9034  8.2174  1.2544  28.814  3.3029 28.341  2.2130 0.4727325      3.975768  
1 1 1 18  13 8  o 14.030  1.2981 1.9963  0.2389  2.0272  0.6161  1.9767  0.3903  14.069  2.1896 13.991  1.3949 0.7790279E-01  2.596114  
1 1 1 18  13 9  o 6.2399  1.4182 0.3751  0.1470  0.1794  0.3736  0.5020  0.2424  5.5955  2.2282 6.8842  1.7551 -1.288783      2.836415  
1 1 1 18  13 10 o 12.729  2.0117 1.7579  0.3259  1.7055  0.9155  1.7869  0.5060  12.280  3.5357 13.177  1.9199 -0.8974104     4.023318  
1 1 1 18  13 11 o 5.9200  1.3863 0.3492  0.1352  0.3778  0.2754  0.3217  0.2655  6.0999  1.9783 5.7400  1.9425 0.3599248      2.772505  
1 1 1 18  13 12 o 14.002  1.3850 2.0601  0.2723  2.2589  0.5325  1.8522  0.5571  14.743  1.8061 13.261  2.1003 1.481102       2.770073  
1 1 1 18  13 13 o 8.1420  1.9326 0.7229  0.2616  0.8249  0.4236  0.5581  0.6840  8.5203  2.3899 7.7637  3.0377 0.7566519      3.865159  
1 1 1 18  13 14 o 6.9089  1.5520 0.5351  0.1701  0.4776  0.3242  0.5986  0.3578  6.5743  2.1467 7.2434  2.2420 -0.6690722     3.104025  
1 1 1 18  13 15 o 11.230  3.3277 2.1925  0.6037  1.0298  0.7769  6.2451  2.7078  8.6661  3.2751 13.793  5.7937 -5.126867      6.655332  
1 1 1 18  14 0  o 28.186  1.1415 8.1134  0.4420  9.0446  0.8124  7.0023  0.9693  30.011  1.3535 26.360  1.8386 3.651184       2.283068  
1 1 1 18  14 1  o 30.232  1.2706 9.4187  0.5176  10.573  0.9212  7.9382  1.1812  32.438  1.4199 28.026  2.1074 4.412397       2.541101  
1 1 1 18  14 2  o 22.684  1.2948 5.2293  0.4099  5.6986  0.7772  4.7056  0.8672  23.789  1.6335 21.578  2.0094 2.210331       2.589579  
1 1 1 18  14 3  o 18.653  1.2398 3.5400  0.3209  3.8051  0.5938  3.2285  0.6980  19.440  1.5274 17.867  1.9533 1.572105       2.479548  
1 1 1 18  14 4  o 30.585  2.1815 5.3720  0.5072  2.7810  0.5918  20.916  3.5502  16.589  1.7836 44.581  3.9818 -27.99133      4.362977  
1 1 1 18  14 5  f 28.857  1.1684 8.3201  0.4722  10.063  1.0513  6.8987  0.8573  31.571  1.6650 26.143  1.6396 5.427418       2.336750  
1 1 1 18  14 6  o 13.994  1.3312 1.9881  0.2609  2.4239  0.5497  1.5945  0.4965  15.465  1.7773 12.523  1.9823 2.941907       2.662364  
1 1 1 18  14 7  o 7.7617  1.6105 0.6276  0.1880  0.6255  0.3584  0.6299  0.3952  7.7263  2.2081 7.7972  2.3450 -0.7099009E-01 3.221043  
1 1 1 18  14 8  o 36.114  1.7422 13.437  0.8678  14.187  2.0207  12.872  1.5212  36.839  2.7425 35.388  2.1493 1.451225       3.484371  
1 1 1 18  14 9  o 17.725  1.4783 3.2290  0.3591  3.2882  0.8420  3.1850  0.6260  17.793  2.3661 17.656  1.7729 0.1369514      2.956601  
1 1 1 18  14 10 o 25.909  1.7492 7.0965  0.6348  6.6366  1.3392  7.5111  1.2070  24.995  2.6789 26.823  2.2499 -1.828613      3.498347  
1 1 1 18  14 11 o 7.0689  1.5648 0.5271  0.1738  0.5088  0.3512  0.5449  0.3440  6.9775  2.2311 7.1603  2.1946 -0.1827846     3.129555  
1 1 1 18  14 12 o 6.1970  1.5706 0.3625  0.1724  0.4144  0.3948  0.3223  0.3060  6.5621  2.3567 5.8320  2.0769 0.7300858      3.141272  
1 1 1 18  14 13 o 13.888  1.5926 2.1172  0.3122  1.9824  0.5949  2.2662  0.6568  13.446  2.2122 14.331  2.2917 -0.8842173     3.185210  
1 1 1 18  14 14 o 5.7339  1.5982 0.1991  0.2025  0.4196  0.3161  -0.1937 0.5631  6.2270  2.1196 5.2409  2.3926 0.9860830      3.196442  
1 1 1 18  14 15 o 8.5958  2.2413 1.0255  0.3652  0.8695  0.9003  1.1319  0.6144  8.1160  3.3707 9.0755  2.9550 -0.9595261     4.482591  
1 1 1 18  15 0  o 24.065  1.2135 5.8811  0.4017  6.1990  0.7219  5.4822  0.9056  24.830  1.4538 23.300  1.9434 1.529814       2.427038  
1 1 1 18  15 1  o 20.715  1.2645 4.3605  0.3656  3.9331  0.7738  4.7432  0.6930  19.727  1.9612 21.702  1.5967 -1.975342      2.529023  
1 1 1 18  15 2  o 51.431  1.6156 26.890  1.1736  27.752  2.3128  26.002  2.3827  52.294  2.2114 50.568  2.3560 1.726048       3.231236  
1 1 1 18  15 3  f 6.5029  1.3775 0.4266  0.1366  0.5364  0.2977  0.3335  0.2524  7.1719  2.0006 5.8338  1.8941 1.338089       2.755024  
1 1 1 18  15 4  o 24.834  1.7610 5.3557  0.5291  2.4854  0.7626  11.860  1.7281  15.605  2.4434 34.062  2.5367 -18.45680      3.522091  
1 1 1 18  15 5  f 13.029  1.4627 1.5319  0.2314  2.4438  0.7639  1.1357  0.3319  15.451  2.4719 10.607  1.5645 4.844425       2.925347  
1 1 1 18  15 6  o 25.132  1.3537 6.4984  0.4697  4.7423  0.9144  8.3534  0.9659  21.551  2.1214 28.713  1.6820 -7.161875      2.707324  
1 1 1 18  15 7  o 8.3291  1.5411 0.6170  0.1498  1.1709  0.5440  0.4064  0.2068  10.438  2.6101 6.2198  1.6393 4.218677       3.082216  
1 1 1 18  15 8  o 12.140  1.4144 1.5271  0.2371  1.7297  0.5046  1.3474  0.4472  12.992  1.9419 11.288  2.0569 1.704656       2.828756  
1 1 1 18  15 9  o 19.686  1.5124 4.0210  0.4191  4.3164  0.8217  3.7135  0.8555  20.465  2.0076 18.906  2.2626 1.558760       3.024859  
1 1 1 18  15 10 o 17.572  1.2851 3.1270  0.3142  2.4791  0.5543  3.9751  0.7255  15.516  1.7862 19.628  1.8482 -4.111732      2.570226  
1 1 1 18  15 11 o 9.9683  1.5889 1.0842  0.2165  1.1129  0.4817  1.0608  0.3934  10.035  2.4237 9.9013  2.0552 0.1338272      3.177756  
1 1 1 18  15 12 o 5.7176  1.4323 0.3104  0.1435  0.2595  0.2587  0.3738  0.3225  5.3026  1.9073 6.1326  2.1372 -0.8300576     2.864522  
1 1 1 18  15 13 o 20.622  1.8674 4.8840  0.5439  4.6037  1.0467  5.1873  1.1323  20.036  2.6121 21.208  2.6695 -1.172039      3.734848  
1 1 1 18  15 14 o 10.507  2.3484 1.5285  0.3918  1.8665  0.8395  1.2327  0.7346  11.508  3.4089 9.5050  3.2311 2.003268       4.696876  
1 1 1 18  15 15 o 6.7901  1.8329 0.5583  0.2482  0.6485  0.4664  0.4556  0.5307  7.1169  2.5610 6.4634  2.6228 0.6534343      3.665739  
1 1 1 18  16 0  o 23.605  1.4015 5.6534  0.4620  5.8107  0.8560  5.4688  1.0040  23.989  1.7842 23.221  2.1618 0.7685642      2.802940  
1 1 1 18  16 1  o 28.860  1.1563 8.4358  0.4662  8.8381  0.8709  7.9724  1.0031  29.627  1.4698 28.093  1.7853 1.534142       2.312504  
1 1 1 18  16 2  o 40.535  1.4962 16.669  0.8564  16.400  1.6516  16.958  1.7786  40.214  2.0536 40.857  2.1766 -0.6433334     2.992444  
1 1 1 18  16 3  o 8.6767  1.3914 0.7778  0.1614  0.7015  0.2722  0.8890  0.3965  8.1818  1.7182 9.1716  2.1891 -0.9898663     2.782825  
1 1 1 18  16 4  o 18.075  1.3355 3.3046  0.3408  3.0890  0.6527  3.5403  0.7132  17.461  1.8690 18.688  1.9082 -1.226866      2.671089  
1 1 1 18  16 5  o 6.0372  1.5589 0.3031  0.1695  0.2852  0.4094  0.3158  0.2893  6.2261  2.3703 5.8482  2.0254 0.3779302      3.117785  
1 1 1 18  16 6  o 5.5479  1.5080 0.1864  0.1653  -0.0325 0.4578  0.3101  0.2587  5.3960  2.3279 5.6998  1.9175 -0.3037901     3.015953  
1 1 1 18  16 7  o 38.568  2.1452 15.652  1.1645  17.196  2.5174  14.323  2.1669  40.265  3.1260 36.870  2.9385 3.394993       4.290340  
1 1 1 18  16 8  o 6.6601  1.5446 0.4303  0.1586  0.5285  0.4166  0.3700  0.2561  7.2870  2.4334 6.0332  1.9030 1.253770       3.089121  
1 1 1 18  16 9  o 24.114  1.7315 6.0837  0.5755  5.8877  1.0107  6.3428  1.3363  23.811  2.1224 24.417  2.7364 -0.6056557     3.463026  
1 1 1 18  16 10 o 12.381  1.2234 1.5912  0.2121  1.8111  0.4190  1.3657  0.4295  13.285  1.5768 11.478  1.8710 1.807865       2.446796  
1 1 1 18  16 11 o 29.331  2.4723 9.9604  1.0242  10.329  2.0308  9.5850  2.0663  30.005  3.3840 28.657  3.6052 1.348457       4.944602  
1 1 1 18  16 12 o 10.321  1.5433 1.1158  0.2030  0.8330  0.3164  1.6214  0.5659  8.7076  1.8709 11.935  2.4551 -3.227065      3.086666  
1 1 1 18  16 13 o 11.130  1.7981 1.4686  0.2752  1.4289  0.5073  1.5157  0.6016  11.081  2.3592 11.179  2.7140 -0.9847736E-01 3.596101  
1 1 1 18  16 14 o 6.1511  1.8769 0.2150  0.2794  0.0727  0.8023  0.2910  0.4286  6.4483  2.9154 5.8539  2.3647 0.5944347      3.753796  
1 1 1 18  17 0  o 4.3887  1.2232 0.0888  0.1153  0.1872  0.2006  -0.0443 0.2710  4.6878  1.6804 4.0895  1.7779 0.5983410      2.446380  
1 1 1 18  17 1  o 21.298  1.3653 4.6458  0.4043  5.3114  0.7787  3.9267  0.8411  22.934  1.6976 19.662  2.1387 3.271116       2.730595  
1 1 1 18  17 2  o 15.108  1.3147 2.2717  0.2767  2.8372  0.6369  1.8373  0.4892  16.738  1.9025 13.477  1.8150 3.260849       2.629395  
1 1 1 18  17 3  o 13.893  1.4424 2.0197  0.2658  2.2314  0.4808  1.7581  0.5942  14.863  1.6175 12.923  2.3886 1.939980       2.884782  
1 1 1 18  17 4  o 25.208  1.1309 6.4254  0.4005  6.3577  0.7489  6.5032  0.8609  25.084  1.4928 25.331  1.6993 -0.2467785     2.261857  
1 1 1 18  17 5  o 44.725  1.9162 20.549  1.1943  21.884  2.6971  19.488  2.1433  45.895  2.9384 43.555  2.4605 2.339954       3.832486  
1 1 1 18  17 6  o 29.613  1.4796 8.9659  0.6180  9.7354  1.3091  8.2776  1.1707  30.802  2.1250 28.425  2.0593 2.377657       2.959100  
1 1 1 18  17 7  o 12.832  1.8115 1.7185  0.2682  1.8414  0.8479  1.6617  0.3923  12.874  3.2824 12.791  1.5334 0.8283997E-01  3.622942  
1 1 1 18  17 8  o 15.662  1.4067 2.4953  0.2881  2.6792  0.7593  2.3828  0.4643  16.024  2.3693 15.301  1.5172 0.7233486      2.813456  
1 1 1 18  17 9  o 6.5226  1.3479 0.4485  0.1331  0.5117  0.2556  0.3798  0.2779  6.9216  1.8216 6.1236  1.9872 0.7980447      2.695735  
1 1 1 18  17 10 o 8.7667  1.4618 0.8245  0.1730  0.8999  0.4200  0.7717  0.2942  9.0496  2.3118 8.4838  1.7896 0.5657940      2.923581  
1 1 1 18  17 11 o 7.2602  1.4457 0.5766  0.1537  0.4835  0.3787  0.6403  0.2588  6.8314  2.3200 7.6889  1.7256 -0.8575416     2.891367  
1 1 1 18  17 12 o 16.557  1.4544 2.9507  0.3372  2.6397  0.6093  3.3362  0.7550  15.657  1.9456 17.456  2.1625 -1.798882      2.908886  
1 1 1 18  17 13 o 9.3830  2.0761 1.0943  0.2974  1.0162  0.8564  1.1359  0.4556  8.9584  3.4231 9.8075  2.3500 -0.8490353     4.152110  
1 1 1 18  17 14 o 13.342  5.2309 0.0000  0.0000  ?       ?       4.7007  2.0303  ?       ?      13.342  5.2309 ?              ?         
1 1 1 18  18 0  o 27.946  1.0183 7.8722  0.3982  7.9283  0.7370  7.8061  0.8664  28.072  1.3127 27.820  1.5571 0.2514668      2.036545  
1 1 1 18  18 1  o 22.740  1.4757 5.2602  0.4737  5.5563  0.9408  4.9598  0.9542  23.398  2.0104 22.081  2.1607 1.316664       2.951321  
1 1 1 18  18 2  o 13.985  1.5399 1.9828  0.2925  1.4884  0.5149  2.6330  0.6772  11.891  2.2472 16.079  2.1059 -4.187729      3.079709  
1 1 1 18  18 3  o 14.113  1.1668 2.0073  0.2318  1.8038  0.4319  2.2432  0.5004  13.348  1.6178 14.878  1.6817 -1.530045      2.333577  
1 1 1 18  18 4  o 14.222  1.2601 2.0336  0.2509  1.8278  0.4531  2.2889  0.5622  13.434  1.6864 15.011  1.8727 -1.577070      2.520150  
1 1 1 18  18 5  o 10.042  1.2919 1.0907  0.1738  1.5482  0.3450  0.6267  0.3500  12.376  1.3940 7.7084  2.1755 4.667820       2.583821  
1 1 1 18  18 6  o 22.282  1.4967 5.1174  0.4706  5.4105  0.9316  4.8181  0.9511  22.953  2.0294 21.611  2.2006 1.342739       2.993490  
1 1 1 18  18 7  o 8.3141  1.4756 0.7405  0.1729  0.7104  0.3692  0.7671  0.3252  8.1479  2.2099 8.4802  1.9559 -0.3323154     2.951129  
1 1 1 18  18 8  o 12.494  1.8973 1.6847  0.3163  1.9443  0.7610  1.5001  0.5412  13.218  2.9537 11.771  2.3822 1.447370       3.794640  
1 1 1 18  18 9  o 8.5266  1.5935 0.7934  0.1960  0.8894  0.3939  0.6983  0.3901  9.0292  2.1985 8.0239  2.3072 1.005285       3.186971  
1 1 1 18  18 10 o 14.991  1.3535 2.3315  0.2842  2.6162  0.6348  2.1006  0.5146  15.778  2.0116 14.203  1.8114 1.574868       2.706973  
1 1 1 18  18 11 o 25.486  2.2599 7.6254  0.8103  7.7553  1.7213  7.5099  1.5310  25.466  3.3795 25.505  3.0013 -0.3909492E-01 4.519839  
1 1 1 18  18 12 o 13.618  1.6380 1.9946  0.2830  1.6241  0.4417  2.6555  0.7879  12.301  1.7954 14.935  2.7401 -2.634237      3.275928  
1 1 1 18  18 13 o 8.3350  2.2139 0.8550  0.3751  0.4546  0.8952  1.1437  0.6455  7.4233  3.2295 9.2467  3.0290 -1.823334      4.427735  
1 1 1 18  19 0  o 27.629  1.5132 7.7940  0.5905  8.1155  1.1680  7.4652  1.1941  28.224  2.0692 27.034  2.2086 1.189230       3.026414  
1 1 1 18  19 1  o 15.472  1.0972 2.4122  0.2388  2.8188  0.5088  2.0527  0.4499  16.699  1.5236 14.244  1.5794 2.454438       2.194486  
1 1 1 18  19 2  o 19.676  1.1424 3.9227  0.3155  4.6532  0.6556  3.2452  0.6081  21.456  1.5277 17.895  1.6990 3.560434       2.284836  
1 1 1 18  19 3  o 6.7298  1.2477 0.4767  0.1206  0.5177  0.2326  0.4326  0.2504  7.0113  1.6783 6.4483  1.8468 0.5629072      2.495428  
1 1 1 18  19 4  o 10.838  1.1731 1.2364  0.1651  1.3634  0.2883  1.0662  0.3861  11.627  1.2397 10.050  1.9919 1.577071       2.346171  
1 1 1 18  19 5  o 29.165  1.4338 8.6586  0.5868  10.034  1.2982  7.5237  1.0708  31.243  2.0776 27.088  1.9766 4.154507       2.867615  
1 1 1 18  19 6  o 32.027  1.6909 9.4163  0.6574  6.7928  0.9414  15.490  2.1794  25.765  1.8269 38.290  2.8459 -12.52515      3.381850  
1 1 1 18  19 7  o 19.539  1.6205 3.9261  0.4351  4.4336  1.0428  3.5626  0.7467  20.513  2.5417 18.566  2.0110 1.947115       3.241075  
1 1 1 18  19 8  o 11.382  1.2829 1.3558  0.2008  1.1696  0.3916  1.5517  0.4121  10.474  1.9425 12.291  1.6763 -1.817732      2.565740  
1 1 1 18  19 9  o 4.3858  1.3385 -0.0298 0.1505  -0.2161 0.3871  0.0887  0.2462  4.3798  1.9950 4.3918  1.7851 -0.1197672E-01 2.677041  
1 1 1 18  19 10 o 9.7727  1.7897 1.0603  0.2461  0.8145  0.4291  1.3908  0.5770  8.5208  2.4102 11.025  2.6463 -2.503809      3.579412  
1 1 1 18  19 11 o 16.730  1.6553 2.9262  0.3463  2.4594  0.5210  3.8517  1.0330  15.244  1.7088 18.217  2.8354 -2.972941      3.310508  
1 1 1 18  19 12 o 5.6964  1.4024 0.3016  0.1515  0.0624  0.3372  0.4968  0.2750  4.7431  2.0205 6.6498  1.9452 -1.906716      2.804711  
1 1 1 18  19 13 o 7.1485  1.9470 0.5237  0.3006  0.1089  0.6501  0.8805  0.5591  6.0568  2.6863 8.2401  2.8190 -2.183359      3.893995  
1 1 1 18  20 0  o 17.074  1.3729 2.9471  0.3288  3.5616  0.7142  2.4228  0.6095  18.719  1.9077 15.430  1.9749 3.288972       2.745870  
1 1 1 18  20 1  o 26.885  1.3359 7.3789  0.5038  7.9330  0.9688  6.7785  1.0498  27.976  1.7314 25.794  2.0349 2.181665       2.671835  
1 1 1 18  20 2  o 29.916  1.3652 9.1103  0.5763  9.2815  1.2046  8.9533  1.1049  30.166  1.9966 29.666  1.8623 0.5004196      2.730302  
1 1 1 18  20 3  o 24.925  1.3392 6.3652  0.4499  6.4685  0.7695  6.2198  1.0835  25.261  1.5231 24.589  2.2032 0.6715908      2.678402  
1 1 1 18  20 4  o 18.759  1.1898 3.5650  0.3139  3.0763  0.5851  4.1308  0.6774  17.379  1.6832 20.139  1.6819 -2.759783      2.379503  
1 1 1 18  20 5  o 15.173  1.1960 2.3473  0.2565  2.3102  0.5018  2.3861  0.5247  15.055  1.6666 15.292  1.7158 -0.2367783     2.391956  
1 1 1 18  20 6  o 30.406  1.7510 9.7268  0.7355  9.9365  1.3226  9.4641  1.6569  30.959  2.1360 29.852  2.7752 1.106506       3.502024  
1 1 1 18  20 7  o 14.230  1.5830 2.0431  0.3058  1.6516  0.5033  2.6491  0.7791  12.622  1.9936 15.839  2.4594 -3.217645      3.165930  
1 1 1 18  20 8  o 13.142  1.4003 1.8365  0.2485  1.3583  0.4779  2.3543  0.5175  11.185  2.2152 15.100  1.7136 -3.914430      2.800661  
1 1 1 18  20 9  o 17.305  1.4214 3.1868  0.3390  3.4321  0.6204  2.8913  0.7474  18.171  1.7070 16.438  2.2734 1.732805       2.842879  
1 1 1 18  20 10 o 15.970  1.4647 2.7335  0.3196  2.6816  0.5547  2.8040  0.7538  15.957  1.7381 15.982  2.3581 -0.2508640E-01 2.929459  
1 1 1 18  20 11 o 9.3029  1.7997 1.0276  0.2439  1.0903  0.4896  0.9654  0.4861  9.5950  2.5193 9.0108  2.5707 0.5842514      3.599330  
1 1 1 18  20 12 o 14.034  2.9572 3.1655  0.6283  2.5053  1.1407  3.9751  1.3988  12.505  4.0231 15.564  4.3352 -3.058757      5.914320  
1 1 1 18  20 13 o 8.4278  2.0493 0.9894  0.3052  0.7722  0.6775  1.1674  0.5554  7.6205  3.0113 9.2351  2.7803 -1.614662      4.098535  
1 1 1 18  21 0  o 19.880  1.5277 4.0751  0.4232  4.3196  0.7893  3.7925  0.9125  20.579  1.9177 19.181  2.3787 1.397720       3.055463  
1 1 1 18  21 1  o 26.551  1.4818 7.2888  0.5392  7.6723  0.9628  6.8005  1.2256  27.451  1.7537 25.650  2.3891 1.801287       2.963672  
1 1 1 18  21 2  o 7.1919  1.3406 0.5460  0.1378  0.5955  0.2953  0.5028  0.2582  7.4882  1.9518 6.8956  1.8384 0.5925875      2.681280  
1 1 1 18  21 3  o 17.188  1.2573 3.0795  0.2923  3.4633  0.5249  2.5973  0.6596  18.487  1.4197 15.890  2.0754 2.596343       2.514538  
1 1 1 18  21 4  o 6.4425  1.2064 0.4200  0.1104  0.6192  0.2680  0.2806  0.1877  7.6354  1.7850 5.2496  1.6235 2.385768       2.412845  
1 1 1 18  21 5  o 19.723  1.0377 3.8741  0.2800  3.4122  0.4729  4.5447  0.6864  18.350  1.2885 21.095  1.6270 -2.745275      2.075404  
1 1 1 18  21 6  o 27.796  1.8433 8.2555  0.7147  8.9589  1.3568  7.4727  1.5103  29.223  2.3216 26.369  2.8637 2.853516       3.686506  
1 1 1 18  21 7  o 31.500  1.8228 10.610  0.7698  10.517  1.3008  10.744  1.8857  31.718  2.0506 31.282  3.0141 0.4368439      3.645547  
1 1 1 18  21 8  o 10.055  1.5896 1.1061  0.2206  1.3147  0.4659  0.9184  0.4191  10.985  2.1985 9.1259  2.2966 1.858709       3.179219  
1 1 1 18  21 9  o 17.381  1.6847 3.2363  0.4039  3.7667  0.9623  2.8528  0.6959  18.445  2.6086 16.316  2.1326 2.129089       3.369401  
1 1 1 18  21 10 f 7.6820  1.7226 0.6647  0.2078  0.5913  0.3791  0.7536  0.4599  7.2738  2.3172 8.0903  2.5496 -0.8165550     3.445295  
1 1 1 18  21 11 o 11.634  1.8000 1.6259  0.2943  1.9679  0.5625  1.2507  0.6170  13.298  2.1151 9.9692  2.9131 3.328986       3.599996  
1 1 1 18  21 12 o 4.8396  1.5187 0.0174  0.1711  0.2748  0.5328  -0.1044 0.2521  6.1120  2.5688 3.5672  1.6209 2.544793       3.037413  
1 1 1 18  22 0  o 22.868  1.5999 5.4507  0.4957  5.7096  0.8656  5.1038  1.1599  23.637  1.8310 22.100  2.6242 1.537447       3.199815  
1 1 1 18  22 1  o 15.623  1.1172 2.4902  0.2455  2.7637  0.4883  2.2138  0.4937  16.505  1.4794 14.742  1.6746 1.762760       2.234499  
1 1 1 18  22 2  o 19.999  1.5590 4.0635  0.4285  3.6363  0.7332  4.6643  1.0311  18.826  1.9473 21.172  2.4352 -2.345140      3.118028  
1 1 1 18  22 3  o 14.116  1.2675 2.0088  0.2495  1.6739  0.4423  2.4424  0.5726  12.798  1.7279 15.434  1.8549 -2.635812      2.535051  
1 1 1 18  22 4  o 26.732  1.5577 7.4929  0.5784  8.1408  1.0823  6.7493  1.2422  28.105  1.9255 25.359  2.4491 2.746054       3.115398  
1 1 1 18  22 5  o 7.2418  1.5337 0.5469  0.1771  0.7305  0.3302  0.3345  0.3821  8.2356  2.0176 6.2480  2.3104 1.987602       3.067362  
1 1 1 18  22 6  o 17.555  1.0919 3.1042  0.2627  2.7814  0.4469  3.5646  0.6375  16.518  1.3528 18.593  1.7144 -2.074461      2.183825  
1 1 1 18  22 7  o 7.9303  1.4095 0.6564  0.1606  1.0302  0.3753  0.3768  0.2807  9.7720  1.9893 6.0886  1.9972 3.683425       2.818912  
1 1 1 18  22 8  o 19.963  1.4242 4.2491  0.3702  4.3329  0.6084  4.1188  0.9453  20.478  1.4855 19.447  2.4305 1.030348       2.848457  
1 1 1 18  22 9  o 9.2383  1.4185 0.9349  0.1753  0.8492  0.3012  1.0542  0.4194  8.8201  1.7698 9.6565  2.2173 -0.8364534     2.837023  
1 1 1 18  22 10 o 14.750  1.7767 2.5171  0.3525  2.5021  0.6304  2.5361  0.7999  15.059  2.0931 14.441  2.8716 0.6183681      3.553421  
1 1 1 18  22 11 o 10.702  1.6908 1.3858  0.2483  1.3902  0.4635  1.3807  0.5350  10.859  2.2107 10.546  2.5588 0.3132200      3.381531  
1 1 1 18  22 12 o 5.2976  1.4727 0.2310  0.1692  0.0433  0.3409  0.4160  0.3361  4.5549  1.9873 6.0403  2.1739 -1.485384      2.945324  
1 1 1 18  23 0  o 34.525  1.8356 12.558  0.8619  12.957  1.5081  12.026  2.0114  35.428  2.1284 33.622  2.9913 1.806698       3.671195  
1 1 1 18  23 1  o 19.055  1.1826 3.7007  0.3179  4.1109  0.6635  3.3234  0.6104  20.072  1.6529 18.039  1.6918 2.033154       2.365208  
1 1 1 18  23 2  o 19.505  1.0794 3.8892  0.2958  4.4421  0.5966  3.3457  0.5865  20.907  1.4268 18.102  1.6200 2.804562       2.158782  
1 1 1 18  23 3  o 5.0265  1.2567 0.1940  0.1187  0.3846  0.2530  0.0256  0.2236  6.1007  1.8848 3.9524  1.6628 2.148269       2.513419  
1 1 1 18  23 4  o 16.575  1.1541 2.8457  0.2631  3.0736  0.4786  2.5674  0.5844  17.378  1.3770 15.772  1.8525 1.606109       2.308198  
1 1 1 18  23 5  o 13.414  1.3851 1.8294  0.2515  1.6172  0.4173  2.1513  0.6330  12.532  1.6650 14.296  2.2140 -1.764183      2.770224  
1 1 1 18  23 6  o 15.980  1.3484 2.6433  0.2959  2.5459  0.5148  2.7750  0.6959  15.719  1.6377 16.241  2.1425 -0.5222635     2.696709  
1 1 1 18  23 7  o 15.621  1.3099 2.5406  0.2849  2.3390  0.5067  2.7996  0.6508  14.982  1.6909 16.260  2.0012 -1.277954      2.619887  
1 1 1 18  23 8  o 5.0798  1.1747 0.2524  0.1025  0.3681  0.1959  0.1254  0.2151  5.8383  1.6213 4.3214  1.7003 1.516908       2.349448  
1 1 1 18  23 9  o 10.030  1.0899 1.0761  0.1497  1.1683  0.2894  0.9774  0.3100  10.593  1.3660 9.4680  1.6987 1.124518       2.179790  
1 1 1 18  23 10 o 16.333  3.0806 4.4740  0.7819  5.1936  1.3337  3.4544  1.8899  19.661  3.5189 13.006  5.0574 6.655605       6.161180  
1 1 1 18  23 11 o 7.5096  1.7726 0.6799  0.2151  0.5255  0.3692  0.8953  0.5151  6.6956  2.2906 8.3237  2.7058 -1.628035      3.545214  
1 1 1 18  24 0  o 8.4023  1.3285 0.7473  0.1530  0.8847  0.3389  0.6341  0.2790  9.1009  1.9217 7.7037  1.8348 1.397236       2.656916  
1 1 1 18  24 1  o 11.520  1.2892 1.4844  0.1875  2.0353  0.3510  0.8528  0.4024  14.171  1.2386 8.8689  2.2614 5.301891       2.578361  
1 1 1 18  24 2  o 24.446  1.9704 6.4045  0.6766  6.4361  1.2740  6.3686  1.4429  24.623  2.5871 24.269  2.9726 0.3538189      3.940714  
1 1 1 18  24 3  o 17.570  1.3358 3.1874  0.3306  3.6404  0.6989  2.7807  0.6274  18.759  1.8627 16.380  1.9151 2.379623       2.671566  
1 1 1 18  24 4  o 9.7407  1.2698 1.0079  0.1686  0.6539  0.3179  1.4076  0.3589  7.7682  2.0254 11.713  1.5319 -3.944885      2.539519  
1 1 1 18  24 5  o 5.0057  1.0870 0.2584  0.0843  0.2688  0.1659  0.2476  0.1714  5.0827  1.5173 4.9287  1.5569 0.1540365      2.173945  
1 1 1 18  24 6  o 18.337  1.5337 3.5521  0.3680  3.4032  0.5961  3.7924  0.9616  18.091  1.6476 18.583  2.5874 -0.4918385     3.067461  
1 1 1 18  24 7  o 14.436  1.2196 2.1767  0.2474  1.9310  0.4547  2.4699  0.5425  13.569  1.6756 15.303  1.7725 -1.734783      2.439152  
1 1 1 18  24 8  o 4.5287  1.2530 0.1417  0.1176  0.0779  0.2308  0.2078  0.2396  4.1725  1.7175 4.8850  1.8248 -0.7125802     2.505954  
1 1 1 18  24 9  o 7.1033  1.2591 0.5479  0.1218  0.4506  0.2033  0.6933  0.3040  6.3906  1.5944 7.8160  1.9491 -1.425415      2.518151  
1 1 1 18  24 10 o 8.3446  1.4355 0.8074  0.1661  0.6991  0.2978  0.9439  0.3754  7.7632  1.9252 8.9259  2.1298 -1.162670      2.870936  
1 1 1 18  25 0  o 18.406  1.5717 3.5474  0.4056  3.5054  0.7525  3.5965  0.8798  18.351  2.0502 18.461  2.3828 -0.1099339     3.143422  
1 1 1 18  25 1  f 19.364  1.6425 3.9453  0.4485  3.5879  0.8493  4.3453  0.9506  18.447  2.3021 20.282  2.3433 -1.834961      3.284932  
1 1 1 18  25 2  o 27.357  2.1953 8.2596  0.8337  8.4090  1.8722  8.1396  1.5031  27.291  3.4302 27.423  2.7406 -0.1319447     4.390577  
1 1 1 18  25 3  o 15.863  1.6554 2.6739  0.3701  2.9415  0.7468  2.4110  0.7338  16.690  2.2373 15.035  2.4404 1.655259       3.310763  
1 1 1 18  25 4  o 7.7334  1.4425 0.6514  0.1601  0.6878  0.3226  0.6156  0.3180  7.9433  2.0243 7.5236  2.0556 0.4197040      2.884996  
1 1 1 18  25 5  o 10.153  1.1693 1.0730  0.1678  1.0840  0.3433  1.0626  0.3282  10.197  1.6835 10.110  1.6231 0.8670235E-01  2.338525  
1 1 1 18  25 6  o 5.0040  1.2118 0.2446  0.1038  0.2015  0.2042  0.2892  0.2113  4.7054  1.6944 5.3027  1.7330 -0.5972857     2.423638  
1 1 1 18  25 7  o 10.648  1.1379 1.2372  0.1596  1.4501  0.2954  0.9871  0.3471  11.852  1.2464 9.4450  1.9042 2.406806       2.275882  
1 1 1 18  25 8  f 9.7047  1.2242 1.0370  0.1585  1.1192  0.2845  0.9335  0.3579  10.343  1.3755 9.0668  2.0255 1.275708       2.448376  
1 1 1 18  25 9  o 6.1796  1.2138 0.4272  0.1128  0.2950  0.2174  0.5699  0.2345  5.2472  1.7578 7.1120  1.6745 -1.864845      2.427674  
1 1 1 18  25 10 o 4.6384  1.2314 0.1854  0.1127  0.3169  0.2396  0.0685  0.2128  5.3714  1.8449 3.9054  1.6314 1.465971       2.462754  
1 1 1 18  26 0  o 10.950  1.3302 1.2784  0.1981  1.0006  0.3944  1.5589  0.3981  9.5938  2.1124 12.307  1.6173 -2.713267      2.660378  
1 1 1 18  26 1  o 8.1857  1.4812 0.7159  0.1728  0.9685  0.3870  0.5121  0.3124  9.4362  2.1048 6.9352  2.0845 2.501052       2.962338  
1 1 1 18  26 2  f 15.368  1.4959 2.4499  0.3197  2.0733  0.5605  2.9498  0.7442  14.062  1.9929 16.675  2.2315 -2.613263      2.991860  
1 1 1 18  26 3  o 19.825  1.6667 4.1399  0.4439  3.6804  0.7300  4.8527  1.1326  18.683  1.9538 20.966  2.7009 -2.283401      3.333470  
1 1 1 18  26 4  o 8.9538  1.2763 0.8765  0.1556  1.0294  0.2866  0.6948  0.3406  9.9866  1.4347 7.9211  2.1113 2.065442       2.552597  
1 1 1 18  26 5  o 8.2226  1.1699 0.7288  0.1297  0.6970  0.2333  0.7687  0.2919  8.0668  1.5020 8.3784  1.7940 -0.3116570     2.339742  
1 1 1 18  26 6  o 10.375  1.0498 1.1253  0.1536  1.2562  0.3187  1.0035  0.2965  10.967  1.4532 9.7835  1.5153 1.183175       2.099507  
1 1 1 18  26 7  o 4.3829  1.1417 0.1090  0.1053  0.3319  0.2179  -0.0994 0.2038  5.5507  1.7558 3.2151  1.4599 2.335662       2.283454  
1 1 1 18  26 8  o 4.6060  1.1750 0.2000  0.0994  0.2654  0.2027  0.1371  0.1950  5.0247  1.6974 4.1873  1.6252 0.8374934      2.349961  
1 1 1 18  26 9  o 6.7294  1.4585 0.5094  0.1472  0.7623  0.3717  0.3436  0.2436  7.8937  2.2464 5.5651  1.8609 2.328590       2.917019  
1 1 1 18  27 0  o 10.335  1.4903 1.1652  0.2100  1.3378  0.4491  1.0137  0.3943  11.070  2.1045 9.6006  2.1106 1.469160       2.980525  
1 1 1 18  27 1  o 17.540  1.7774 3.3520  0.4384  3.1240  0.8134  3.6187  0.9511  16.964  2.3973 18.117  2.6249 -1.152620      3.554840  
1 1 1 18  27 2  o 15.581  1.3994 2.5091  0.2991  2.0932  0.5046  3.1144  0.7343  14.121  1.7868 17.042  2.1543 -2.921135      2.798881  
1 1 1 18  27 3  o 14.419  1.4834 2.1450  0.2850  1.7680  0.4567  2.7708  0.7580  12.954  1.7629 15.884  2.3861 -2.930021      2.966702  
1 1 1 18  27 4  o 5.1150  1.1912 0.2673  0.0992  0.2982  0.2158  0.2410  0.1836  5.3584  1.7512 4.8716  1.6154 0.4868031      2.382499  
1 1 1 18  27 5  o 11.295  1.3481 1.3497  0.1944  1.1898  0.3095  1.6196  0.5225  10.664  1.4513 11.927  2.2723 -1.262433      2.696250  
1 1 1 18  27 6  o 5.2701  1.0659 0.2791  0.0857  0.4845  0.2069  0.1339  0.1463  6.6350  1.5796 3.9052  1.4315 2.729774       2.131711  
1 1 1 18  27 7  o 9.4074  1.2599 0.9806  0.1637  0.8021  0.3072  1.1840  0.3502  8.3749  1.8805 10.440  1.6771 -2.064976      2.519745  
1 1 1 18  27 8  o 9.5719  1.3028 1.0238  0.1650  1.2494  0.4023  0.8669  0.2798  10.351  2.0152 8.7927  1.6518 1.558348       2.605647  
1 1 1 18  28 0  o 6.3788  1.3140 0.4213  0.1231  0.6225  0.3037  0.2842  0.2070  7.4995  1.9912 5.2580  1.7151 2.241416       2.628025  
1 1 1 18  28 1  o 4.1650  1.0387 0.1547  0.0773  0.2239  0.1636  0.0927  0.1467  4.6878  1.5251 3.6423  1.4104 1.045512       2.077304  
1 1 1 18  28 2  o 4.9412  1.1022 0.2535  0.0865  0.2141  0.1700  0.2943  0.1762  4.6288  1.5546 5.2536  1.5629 -0.6247587     2.204357  
1 1 1 18  28 3  o 13.196  1.3263 1.9366  0.2296  2.4781  0.4486  1.3690  0.4703  15.400  1.4565 10.993  2.2169 4.407531       2.652601  
1 1 1 18  28 4  o 13.445  1.7235 2.0572  0.3008  1.9517  0.4978  2.2184  0.7599  13.441  1.8516 13.449  2.9075 -0.8077621E-02 3.447060  
1 1 1 18  28 5  o 14.021  2.3754 2.5618  0.4310  2.4993  0.6585  2.6801  1.2478  14.905  2.2091 13.136  4.2058 1.768189       4.750710  
1 1 1 18  28 6  o 3.0497  0.8994 0.0291  0.0646  0.0170  0.1278  0.0414  0.1305  2.9628  1.2523 3.1365  1.2914 -0.1736650     1.798881  
1 1 1 18  28 7  o 7.1356  1.8134 0.5963  0.2424  0.7538  0.4166  0.3772  0.5795  7.7835  2.4214 6.4877  2.7000 1.295755       3.626723  
1 1 1 18  29 0  o 10.837  1.3273 1.2879  0.1888  1.3293  0.3252  1.2306  0.4499  11.281  1.4413 10.392  2.2292 0.8896141      2.654565  
1 1 1 18  29 1  o 5.3397  1.1887 0.2864  0.1055  0.4547  0.2251  0.1380  0.1985  6.4196  1.7188 4.2598  1.6425 2.159790       2.377447  
1 1 1 18  29 2  o 3.2452  0.8756 0.0672  0.0549  0.1449  0.1357  0.0144  0.0922  3.9292  1.3846 2.5612  1.0722 1.367969       1.751240  
1 1 1 18  29 3  f 4.2674  0.9126 0.1914  0.0596  0.2089  0.1259  0.1756  0.1131  4.4375  1.3213 4.0972  1.2590 0.3403182      1.825136  
1 1 1 18  29 4  o 10.344  1.2464 1.1663  0.1756  1.5467  0.3937  0.8599  0.3171  11.982  1.6429 8.7063  1.8748 3.275526       2.492765  
1 1 1 18  29 5  o 5.8285  1.7368 0.2256  0.2261  0.2590  0.3465  0.1629  0.6502  5.4558  2.1544 6.2013  2.7247 -0.7454634     3.473519  
1 1 1 18  29 6  o 8.7518  2.1804 1.0739  0.3394  1.2874  0.6882  0.8661  0.6698  9.4742  3.1275 8.0294  3.0391 1.444810       4.360887  
1 1 1 18  30 0  o 9.4237  1.9669 0.8506  0.1741  0.6737  0.2123  1.6552  0.9658  8.0317  1.3218 10.816  3.7050 -2.783949      3.933751  
1 1 1 18  30 1  o 9.2121  1.8911 1.0557  0.2711  1.2683  0.4631  0.7553  0.6542  10.402  2.2879 8.0225  3.0117 2.379273       3.782152  
1 1 1 18  30 2  o 7.9794  1.8651 0.7315  0.2470  1.2204  0.5915  0.3811  0.4240  9.7318  2.8549 6.2271  2.4007 3.504679       3.730180  
1 1 1 18  30 3  o 13.414  2.1871 2.3910  0.4042  2.1487  0.7453  2.6781  0.8830  12.789  2.9684 14.039  3.2129 -1.250224      4.374244  
1 1 1 18  30 4  f 8.4356  1.8591 0.8952  0.2469  0.6556  0.4505  1.1857  0.5463  7.3281  2.5286 9.5430  2.7259 -2.214871      3.718127  
1 1 1 18  30 5  o 10.603  2.8330 2.1176  0.5649  2.7636  1.3484  1.6518  0.9720  11.426  4.3158 9.7801  3.6713 1.645772       5.666079  
1 1 1 18  31 0  o 5.7413  1.5343 0.3259  0.1670  0.2876  0.2918  0.3772  0.3904  5.4023  2.0147 6.0804  2.3147 -0.6780925     3.068690  
1 1 1 18  31 1  o 12.035  2.8228 2.3842  0.5490  2.7095  1.3697  2.1665  0.9164  12.017  4.3824 12.053  3.5591 -0.3613472E-01 5.645624  
1 1 1 18  31 2  o 8.0730  2.1207 0.7852  0.2790  0.5088  0.4099  1.3746  0.8739  6.6413  2.3999 9.5048  3.4972 -2.863454      4.241393  
1 1 1 18  31 3  o 11.701  3.3539 3.4744  0.8637  3.2018  1.6881  3.7599  1.7688  11.337  4.6518 12.065  4.8326 -0.7279072     6.707717  
1 1 1 18  32 0  o 10.074  2.6263 1.7639  0.4800  1.3928  0.8267  2.2775  1.1442  9.2899  3.4031 10.859  4.0010 -1.569189      5.252564  
1 1 1 19  0  0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 19  0  1  o 24.033  3.5468 6.0815  1.6361  6.0815  1.6361  6.0815  1.6361  24.033  3.5468 24.033  3.5468 0.000000       0.000000  
1 1 1 19  0  2  o 85.660  2.6358 74.112  4.5063  74.112  4.5063  74.112  4.5063  85.660  2.6358 85.660  2.6358 0.000000       0.000000  
1 1 1 19  0  3  o 21.268  2.4925 4.7367  1.0356  4.7367  1.0356  4.7367  1.0356  21.268  2.4925 21.268  2.4925 0.000000       0.000000  
1 1 1 19  0  4  o 6.7688  2.5069 0.6173  0.3138  0.6173  0.3138  0.6173  0.3138  6.7688  2.5069 6.7688  2.5069 0.000000       0.000000  
1 1 1 19  0  5  o 6.4623  3.4372 0.6183  0.5941  0.6183  0.5941  0.6183  0.5941  6.4623  3.4372 6.4623  3.4372 0.000000       0.000000  
1 1 1 19  0  6  o 4.8435  3.0862 0.1073  0.6398  0.1073  0.6398  0.1073  0.6398  4.8435  3.0862 4.8435  3.0862 0.000000       0.000000  
1 1 1 19  0  7  o 9.9390  2.3264 1.1432  0.4015  1.1432  0.4015  1.1432  0.4015  9.9390  2.3264 9.9390  2.3264 0.000000       0.000000  
1 1 1 19  0  8  o 10.511  3.2706 1.4026  0.6007  1.4026  0.6007  1.4026  0.6007  10.511  3.2706 10.511  3.2706 0.000000       0.000000  
1 1 1 19  0  9  o 25.820  2.3589 6.9376  1.1990  6.9376  1.1990  6.9376  1.1990  25.820  2.3589 25.820  2.3589 0.000000       0.000000  
1 1 1 19  0  10 o 10.119  3.5191 1.3732  0.6421  1.3732  0.6421  1.3732  0.6421  10.119  3.5191 10.119  3.5191 0.000000       0.000000  
1 1 1 19  0  11 o 44.532  3.6867 21.398  3.2399  21.398  3.2399  21.398  3.2399  44.532  3.6867 44.532  3.6867 0.000000       0.000000  
1 1 1 19  0  12 o 4.6032  2.5844 0.3057  0.3548  0.3057  0.3548  0.3057  0.3548  4.6032  2.5844 4.6032  2.5844 0.000000       0.000000  
1 1 1 19  0  13 o 20.532  2.2938 4.5338  0.9216  4.5338  0.9216  4.5338  0.9216  20.532  2.2938 20.532  2.2938 0.000000       0.000000  
1 1 1 19  0  14 f 4.5842  1.7976 0.2406  0.1968  0.4653  0.3166  -0.1287 0.5202  5.4604  2.5811 3.7079  2.5026 0.000000       0.000000  
1 1 1 19  0  15 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 19  1  0  o 12.703  1.6928 1.5600  0.2705  2.1202  0.7768  1.2609  0.4149  14.213  2.8332 11.192  1.8535 3.020735       3.385636  
1 1 1 19  1  1  o 13.459  1.9356 1.0438  0.2953  4.8588  1.4052  0.0288  0.3739  21.817  3.2204 5.1011  2.1482 16.71639       3.871186  
1 1 1 19  1  2  o 8.6286  1.6895 0.7447  0.2057  1.0213  0.5176  0.5623  0.3415  9.8581  2.5911 7.3992  2.1688 2.458860       3.378960  
1 1 1 19  1  3  o 34.318  1.9830 12.008  0.9591  12.881  1.8936  11.111  1.9437  35.616  2.6584 33.021  2.9431 2.594505       3.965920  
1 1 1 19  1  4  f 41.346  2.2475 17.660  1.2805  16.334  2.8573  18.736  2.3203  39.790  3.5905 42.902  2.7042 -3.111515      4.494972  
1 1 1 19  1  5  o 23.278  1.9162 5.5733  0.6139  5.8392  1.1030  5.2395  1.3843  23.978  2.3001 22.579  3.0655 1.399010       3.832481  
1 1 1 19  1  6  o 19.929  1.7620 4.0564  0.4935  4.0358  1.0527  4.0745  0.9289  19.855  2.6510 20.004  2.3217 -0.1492367     3.523926  
1 1 1 19  1  7  o 16.796  1.7551 2.8790  0.4159  2.6901  0.7889  3.0896  0.8795  16.222  2.4316 17.370  2.5316 -1.147175      3.510236  
1 1 1 19  1  8  o 8.0494  1.6784 0.6103  0.2391  0.0053  0.5460  1.0817  0.4254  5.9954  2.5631 10.103  2.1677 -4.107809      3.356894  
1 1 1 19  1  9  o 11.124  1.5377 1.3051  0.2363  0.7575  0.4400  1.9402  0.5104  8.4583  2.4564 13.791  1.8504 -5.332375      3.075416  
1 1 1 19  1  10 o 22.255  2.0587 5.2665  0.6424  6.0209  1.2862  4.5137  1.2835  23.947  2.6855 20.563  3.1209 3.383524       4.117301  
1 1 1 19  1  11 o 24.433  1.5883 6.1624  0.5383  5.5749  0.9443  6.9414  1.2522  23.188  2.0362 25.678  2.4383 -2.489323      3.176686  
1 1 1 19  1  12 o 27.686  1.7179 8.1468  0.6709  7.4640  1.2731  8.9075  1.4185  26.481  2.4037 28.891  2.4549 -2.409952      3.435783  
1 1 1 19  1  13 o 23.914  2.2455 6.6258  0.7262  6.8662  1.2742  6.3072  1.6888  24.990  2.5494 22.838  3.6973 2.151468       4.491055  
1 1 1 19  1  14 o 7.5378  1.5656 0.6335  0.1755  0.7949  0.4036  0.5093  0.3106  8.3015  2.3340 6.7741  2.0872 1.527396       3.131139  
1 1 1 19  1  15 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 19  2  0  o 38.765  1.8391 14.240  0.8798  18.768  2.7129  12.066  1.3021  42.911  3.1611 34.619  1.8806 8.292007       3.678200  
1 1 1 19  2  1  o 4.9902  1.5788 -0.1876 0.2179  -0.4975 0.5980  -0.0099 0.3427  5.2223  2.4167 4.7581  2.0323 0.4641800      3.157681  
1 1 1 19  2  2  o 10.434  1.7051 1.0529  0.2172  1.4896  0.6744  0.8454  0.3204  11.869  2.8689 9.0001  1.8438 2.868686       3.410281  
1 1 1 19  2  3  f 29.912  1.3107 9.1103  0.5313  9.6218  0.9288  8.4266  1.2415  30.942  1.5009 28.882  2.1493 2.060524       2.621431  
1 1 1 19  2  4  o 34.918  1.8832 12.455  0.9169  12.947  1.6977  11.878  1.9935  35.731  2.3756 34.104  2.9228 1.627953       3.766426  
1 1 1 19  2  5  o 12.799  1.7212 1.7366  0.3002  2.2187  0.5893  1.2360  0.6120  14.808  1.9899 10.791  2.8089 4.017034       3.442325  
1 1 1 19  2  6  o 12.104  1.6116 1.5300  0.2683  1.8122  0.5352  1.2464  0.5381  13.371  2.0012 10.837  2.5268 2.534481       3.223248  
1 1 1 19  2  7  o 28.091  1.4721 7.9882  0.5800  7.5782  1.0643  8.4790  1.2743  27.331  1.9471 28.851  2.2085 -1.519688      2.944272  
1 1 1 19  2  8  o 16.112  1.6870 2.6636  0.3842  2.5298  0.7598  2.8004  0.7771  15.697  2.4203 16.527  2.3509 -0.8302965     3.374078  
1 1 1 19  2  9  o 7.5513  1.6097 0.5872  0.1811  0.5519  0.3093  0.6371  0.4369  7.2386  2.0459 7.8640  2.4857 -0.6253877     3.219373  
1 1 1 19  2  10 o 5.1048  1.5217 0.0016  0.1884  0.1883  0.2967  -0.3231 0.5160  5.2059  2.0082 5.0037  2.2868 0.2022119      3.043418  
1 1 1 19  2  11 o 14.659  1.5955 2.1906  0.3165  2.6019  0.7987  1.9206  0.5244  15.682  2.5466 13.635  1.9228 2.047178       3.191009  
1 1 1 19  2  12 o 5.7011  1.6588 0.1494  0.1998  0.2716  0.5301  0.0756  0.3207  6.5706  2.6398 4.8316  2.0096 1.739030       3.317668  
1 1 1 19  2  13 o 28.162  3.7753 10.842  1.4083  7.1903  2.2539  16.923  3.7539  22.427  5.1334 33.898  5.5371 -11.47114      7.550578  
1 1 1 19  2  14 o 10.863  1.3561 1.2943  0.2023  1.1975  0.4178  1.3853  0.3923  10.316  2.0979 11.411  1.7190 -1.095431      2.712223  
1 1 1 19  2  15 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 19  3  0  o 33.656  1.9490 11.015  0.7658  12.931  2.4777  10.157  1.1084  35.537  3.4861 31.775  1.7442 3.762363       3.898087  
1 1 1 19  3  1  o 47.112  1.5805 22.034  1.0280  25.642  2.4487  19.423  1.7720  50.334  2.4324 43.889  2.0187 6.444988       3.160955  
1 1 1 19  3  2  o 13.731  1.5828 1.4146  0.2196  3.3244  1.0090  0.8834  0.2806  18.085  2.7895 9.3770  1.4965 8.707909       3.165541  
1 1 1 19  3  3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 19  3  4  o 60.312  2.4097 37.532  2.0447  39.044  3.9277  35.891  4.2648  61.692  3.1833 58.931  3.6185 2.760670       4.819441  
1 1 1 19  3  5  o 7.9364  1.9043 0.5844  0.2400  0.5902  0.6579  0.5812  0.3778  8.3306  3.0374 7.5423  2.2977 0.7883205      3.808516  
1 1 1 19  3  6  o 24.357  1.5695 6.0927  0.5304  6.6922  0.9927  5.4050  1.1389  25.706  1.9308 23.009  2.4748 2.697084       3.138909  
1 1 1 19  3  7  o 12.781  1.8404 1.7334  0.3214  1.8500  0.6588  1.6224  0.6275  13.217  2.5845 12.345  2.6208 0.8712187      3.680758  
1 1 1 19  3  8  o 21.670  1.6884 4.9023  0.4973  4.2116  1.1167  5.4567  0.8964  20.176  2.7675 23.165  1.9349 -2.988447      3.376788  
1 1 1 19  3  9  o 6.1092  1.5518 0.2996  0.1795  0.0842  0.3956  0.4786  0.3287  5.3743  2.2333 6.8442  2.1550 -1.469865      3.103505  
1 1 1 19  3  10 o 7.1659  1.8186 0.3656  0.2579  0.8217  0.5269  -0.0718 0.5054  8.8059  2.7196 5.5258  2.4151 3.280106       3.637170  
1 1 1 19  3  11 o 27.015  1.9158 7.7864  0.7310  7.3280  1.4557  8.2489  1.4685  26.171  2.7812 27.859  2.6355 -1.688925      3.831543  
1 1 1 19  3  12 o 42.592  3.6747 23.618  2.2042  24.457  4.2968  22.733  4.5262  43.935  4.8899 41.248  5.4865 2.687206       7.349306  
1 1 1 19  3  13 o 6.7713  1.5648 0.4800  0.1757  0.5938  0.3410  0.3591  0.3623  7.3556  2.1711 6.1870  2.2542 1.168627       3.129695  
1 1 1 19  3  14 o 7.3431  1.4781 0.5963  0.1589  0.4612  0.2796  0.7741  0.3682  6.4646  1.9783 8.2217  2.1967 -1.757116      2.956162  
1 1 1 19  3  15 o 6.1098  1.6246 0.3631  0.1984  0.1757  0.4397  0.5171  0.3614  5.5242  2.3282 6.6955  2.2665 -1.171302      3.249203  
1 1 1 19  4  0  o 68.862  1.8439 47.893  1.7527  49.478  4.0523  46.685  3.0886  69.750  2.9049 67.974  2.2719 1.775955       3.687835  
1 1 1 19  4  1  o 40.396  1.8360 16.519  1.0133  16.730  2.3945  16.364  1.7567  40.538  2.9534 40.254  2.1820 0.2833061      3.671998  
1 1 1 19  4  2  o 60.530  2.0359 36.613  1.6488  40.933  4.2119  33.833  2.7094  63.232  3.3305 57.827  2.3426 5.405113       4.071863  
1 1 1 19  4  3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 19  4  4  o 49.421  2.3160 25.815  1.5316  29.771  2.7424  20.811  3.4690  54.104  2.5344 44.737  3.8771 9.367325       4.631933  
1 1 1 19  4  5  o 31.560  1.2011 10.066  0.5300  10.235  0.9814  9.8685  1.1524  31.873  1.5395 31.247  1.8440 0.6262741      2.402173  
1 1 1 19  4  6  o 20.672  1.8637 4.3589  0.5422  4.6795  1.1703  4.0822  1.0102  21.358  2.7398 19.986  2.5273 1.372101       3.727477  
1 1 1 19  4  7  o 10.170  1.6224 1.0414  0.2387  0.5335  0.4191  1.7132  0.5544  7.3743  2.4407 12.966  2.1380 -5.591473      3.244732  
1 1 1 19  4  8  o 16.198  1.8867 2.6763  0.3984  3.1459  1.0272  2.3787  0.6509  17.129  3.1134 15.267  2.1318 1.861286       3.773365  
1 1 1 19  4  9  o 31.536  1.7654 9.9870  0.7633  7.5166  1.2832  13.613  1.8837  26.940  2.3816 36.132  2.6066 -9.192223      3.530829  
1 1 1 19  4  10 f 29.537  1.9144 9.2630  0.7564  9.6402  1.2948  8.7332  1.8190  30.555  2.1188 28.519  3.1891 2.036497       3.828804  
1 1 1 19  4  11 o 13.137  1.5200 1.8152  0.2739  2.2116  0.5879  1.4695  0.5128  14.602  2.0129 11.671  2.2781 2.930761       3.039995  
1 1 1 19  4  12 o 23.994  1.5990 5.8446  0.4537  5.3700  0.6647  6.8655  1.4298  22.904  1.4510 25.084  2.8500 -2.180008      3.198056  
1 1 1 19  4  13 o 19.472  1.9885 4.2837  0.4940  4.2388  0.8172  4.3524  1.2490  19.929  2.0503 19.015  3.4077 0.9137020      3.976950  
1 1 1 19  4  14 o 14.059  1.7031 2.1928  0.3241  1.7204  0.5501  2.8703  0.7887  12.246  2.3300 15.872  2.4847 -3.626155      3.406247  
1 1 1 19  4  15 o 5.1544  1.5107 0.1532  0.1827  0.2653  0.3622  0.0391  0.3685  5.5436  2.1984 4.7652  2.0726 0.7783332      3.021326  
1 1 1 19  5  0  o 11.087  1.5840 1.2688  0.2296  1.2522  0.5822  1.2796  0.3791  10.895  2.6856 11.279  1.6806 -0.3845415     3.168080  
1 1 1 19  5  1  o 56.744  2.6930 32.385  1.7408  35.408  5.6746  31.047  2.5111  58.066  4.8864 55.422  2.2654 2.643894       5.385982  
1 1 1 19  5  2  f 11.604  1.6352 1.4379  0.2560  1.0444  0.5675  1.7613  0.4664  9.9820  2.7544 13.227  1.7631 -3.244489      3.270352  
1 1 1 19  5  3  o 61.012  2.3741 36.975  1.8476  43.309  5.2220  33.507  2.8593  64.562  4.0442 57.462  2.4880 7.099983       4.748233  
1 1 1 19  5  4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 19  5  5  o 9.6250  1.4211 0.9497  0.1792  1.1042  0.4530  0.8486  0.2964  10.225  2.2744 9.0246  1.7044 1.200815       2.842147  
1 1 1 19  5  6  f 29.712  1.3674 8.9654  0.5693  9.2539  1.0691  8.6368  1.2178  30.256  1.7667 29.168  2.0876 1.088425       2.734831  
1 1 1 19  5  7  o 25.127  1.4851 6.4370  0.5276  6.5546  1.0684  6.3222  1.0425  25.352  2.1071 24.902  2.0932 0.4503021      2.970103  
1 1 1 19  5  8  o 28.465  1.9582 8.3284  0.7299  8.6733  1.8989  8.1131  1.1856  28.734  3.3043 28.197  2.1024 0.5370674      3.916440  
1 1 1 19  5  9  o 15.812  1.7782 2.5571  0.3803  1.9808  0.6469  3.3791  0.9230  13.619  2.4657 18.005  2.5631 -4.385700      3.556497  
1 1 1 19  5  10 o 8.3986  2.0826 0.5607  0.2563  1.3263  0.8756  0.2438  0.3624  11.010  3.5230 5.7869  2.2222 5.223367       4.165262  
1 1 1 19  5  11 o 5.4933  1.4281 0.2542  0.1466  0.2064  0.2908  0.3028  0.2958  5.2370  1.9965 5.7497  2.0426 -0.5126853     2.856285  
1 1 1 19  5  12 o 20.892  2.0078 4.7988  0.5676  5.0133  0.9939  4.5132  1.3230  21.751  2.2848 20.033  3.3021 1.718105       4.015508  
1 1 1 19  5  13 o 13.415  1.9557 2.1069  0.3569  2.4514  0.6462  1.6820  0.7970  15.091  2.1411 11.739  3.2733 3.352667       3.911418  
1 1 1 19  5  14 o 8.9306  1.5811 0.9190  0.1998  0.7851  0.3832  1.0648  0.4173  8.2367  2.2590 9.6245  2.2128 -1.387818      3.162270  
1 1 1 19  5  15 o 6.4338  1.8945 0.3355  0.2871  0.2239  0.6253  0.4304  0.5308  6.2664  2.7122 6.6011  2.6460 -0.3346791     3.789097  
1 1 1 19  6  0  o 8.3021  1.5970 0.7212  0.1982  0.4856  0.4394  0.9148  0.3611  7.2562  2.4979 9.3481  1.9905 -2.091902      3.194029  
1 1 1 19  6  1  o 8.1259  1.6449 0.6609  0.1975  0.9313  0.4608  0.4581  0.3457  9.4136  2.4312 6.8382  2.2163 2.575414       3.289756  
1 1 1 19  6  2  o 51.951  1.7072 27.309  1.2163  27.603  2.8445  27.090  2.1249  52.101  2.7298 51.801  2.0510 0.2994804      3.414412  
1 1 1 19  6  3  o 28.557  1.4452 8.0523  0.5490  9.2013  1.4291  7.3356  0.8914  30.121  2.3723 26.992  1.6513 3.129416       2.890423  
1 1 1 19  6  4  o 35.556  1.3055 12.445  0.6049  14.203  1.6384  11.416  0.9590  37.425  2.1889 33.687  1.4234 3.737732       2.610943  
1 1 1 19  6  5  o 40.444  1.7026 17.019  0.9182  18.669  1.5939  14.777  2.1660  42.961  1.8551 37.927  2.8555 5.034061       3.405154  
1 1 1 19  6  6  o 31.424  1.8490 10.136  0.8189  11.021  1.6326  9.2455  1.6432  32.839  2.4857 30.009  2.7378 2.830406       3.697904  
1 1 1 19  6  7  o 16.616  1.8902 2.6587  0.4037  4.1221  1.1581  1.8755  0.6198  19.912  2.9081 13.320  2.4154 6.591208       3.780354  
1 1 1 19  6  8  o 24.228  1.5103 6.0139  0.5159  6.3822  1.0151  5.6332  1.0491  25.010  2.0294 23.446  2.2372 1.563625       3.020545  
1 1 1 19  6  9  o 19.331  1.6750 3.8733  0.4577  4.0699  0.9333  3.6841  0.8980  19.816  2.3549 18.845  2.3826 0.9703331      3.350005  
1 1 1 19  6  10 o 6.9240  1.9544 0.2992  0.2848  0.3331  0.6337  0.2716  0.5173  7.2549  2.8980 6.5931  2.6231 0.6617661      3.908867  
1 1 1 19  6  11 f 13.260  1.6928 1.8780  0.3096  2.1914  0.6554  1.5974  0.5868  14.445  2.2687 12.075  2.5131 2.370231       3.385662  
1 1 1 19  6  12 o 26.692  2.4733 8.1933  0.9237  9.5829  1.8760  6.8455  1.8195  29.197  3.2126 24.187  3.7613 5.010174       4.946542  
1 1 1 19  6  13 o 15.610  1.7403 2.6706  0.3448  2.4880  0.5556  2.9695  0.9092  15.337  1.8112 15.883  2.9722 -0.5465727     3.480613  
1 1 1 19  6  14 o 14.230  1.5464 2.2701  0.2441  2.2681  0.3617  2.2741  0.7505  14.798  1.2222 13.662  2.8410 1.136584       3.092780  
1 1 1 19  6  15 o 8.6485  2.2795 1.0199  0.3732  0.9488  0.7289  1.0946  0.7648  8.4280  3.1760 8.8690  3.2707 -0.4410305     4.559041  
1 1 1 19  7  0  o 47.638  1.6529 22.743  1.0086  23.831  2.7437  22.111  1.5949  48.400  2.8344 46.876  1.7011 1.524017       3.305712  
1 1 1 19  7  1  o 30.896  1.4055 9.5236  0.5960  10.391  1.4237  8.8991  1.0252  32.060  2.2204 29.733  1.7239 2.326338       2.811076  
1 1 1 19  7  2  o 18.928  1.5882 3.5510  0.3971  3.9876  1.0432  3.2827  0.6410  19.806  2.6336 18.051  1.7757 1.755381       3.176331  
1 1 1 19  7  3  o 33.907  1.7005 11.634  0.7652  11.883  1.9342  11.470  1.2661  34.106  2.8356 33.709  1.8780 0.3970184      3.401088  
1 1 1 19  7  4  o 54.533  1.9600 30.516  1.4721  29.924  3.3638  30.978  2.6176  53.891  3.1210 55.176  2.3720 -1.285072      3.920050  
1 1 1 19  7  5  o 10.682  1.7254 1.1600  0.2383  1.4453  0.6466  0.9936  0.3773  11.639  2.8062 9.7260  2.0081 1.912899       3.450745  
1 1 1 19  7  6  o 33.006  2.3191 11.038  0.9628  10.267  1.4819  12.468  2.7482  31.720  2.3359 34.292  4.0071 -2.572817      4.638197  
1 1 1 19  7  7  o 12.832  1.8386 1.7478  0.3215  1.9987  0.6871  1.5272  0.6043  13.716  2.5993 11.949  2.6010 1.766213       3.677159  
1 1 1 19  7  8  o 16.295  1.9137 2.7919  0.4318  3.0279  0.8996  2.5741  0.8304  17.081  2.6333 15.509  2.7777 1.571548       3.827484  
1 1 1 19  7  9  o 21.998  1.7975 5.0634  0.5550  5.3012  1.0573  4.8006  1.1680  22.614  2.3377 21.383  2.7313 1.231697       3.595082  
1 1 1 19  7  10 o 20.869  1.7853 4.1077  0.4581  8.2177  1.3741  2.0524  0.6872  27.980  2.4554 13.757  2.5924 14.22319       3.570663  
1 1 1 19  7  11 o 32.280  3.4151 13.094  1.4486  15.330  2.7277  10.561  3.0893  36.618  3.7245 27.942  5.7254 8.676571       6.830212  
1 1 1 19  7  12 o 8.0773  2.1704 0.5987  0.3321  0.6029  0.5555  0.5924  0.8260  7.7732  2.7951 8.3815  3.3210 -0.6083841     4.340701  
1 1 1 19  7  13 o 14.563  2.6075 2.6268  0.4785  2.3430  0.7096  3.2147  1.4696  14.293  2.5762 14.833  4.5342 -0.5397015     5.214921  
1 1 1 19  7  14 o 5.9679  1.6838 0.2256  0.2252  -0.0545 0.4372  0.5233  0.4646  4.9468  2.1973 6.9890  2.5519 -2.042215      3.367516  
1 1 1 19  7  15 o 8.6062  2.2943 1.0220  0.3836  0.9202  0.8209  1.1113  0.7200  8.3001  3.3037 8.9123  3.1845 -0.6122608     4.588636  
1 1 1 19  8  0  o 37.220  2.1196 13.518  0.9008  15.878  2.9997  12.505  1.2873  39.209  3.8254 35.231  1.8269 3.977654       4.239225  
1 1 1 19  8  1  o 12.447  1.5280 1.5948  0.2621  1.4482  0.5267  1.7401  0.5219  11.763  2.3215 13.130  1.9874 -1.367517      3.056010  
1 1 1 19  8  2  o 21.026  1.6062 4.3107  0.4610  5.8694  1.1574  3.2788  0.7663  24.049  2.4063 18.003  2.1281 6.045815       3.212355  
1 1 1 19  8  3  o 29.966  1.3646 9.2262  0.5415  8.3316  1.3177  9.8503  0.9193  28.645  2.3001 31.287  1.4692 -2.642021      2.729277  
1 1 1 19  8  4  o 22.619  1.6095 5.0959  0.4896  5.8112  1.2436  4.6315  0.8075  23.842  2.6080 21.396  1.8870 2.445797       3.219044  
1 1 1 19  8  5  f 16.952  1.4973 2.9788  0.3276  2.6611  0.8323  3.1850  0.5402  16.128  2.5805 17.775  1.5196 -1.647905      2.994666  
1 1 1 19  8  6  o 31.316  1.5503 9.4662  0.6496  13.368  1.7377  7.1366  1.0374  36.129  2.4049 26.503  1.9571 9.625740       3.100615  
1 1 1 19  8  7  o 55.923  3.7576 35.691  2.5711  37.314  4.0621  32.890  7.0049  59.542  3.4111 52.303  6.6965 7.239937       7.515238  
1 1 1 19  8  8  o 29.910  1.7490 9.2634  0.7388  10.015  1.5292  8.5606  1.4293  31.088  2.4594 28.731  2.4874 2.357655       3.497984  
1 1 1 19  8  9  o 22.693  2.7148 5.7193  0.8381  5.8628  1.8630  5.6020  1.5233  22.576  4.2814 22.810  3.3390 -0.2345657     5.429514  
1 1 1 19  8  10 o 29.104  2.6765 8.9749  1.0431  13.923  2.7694  5.9851  1.6734  35.016  3.9545 23.191  3.6079 11.82463       5.353045  
1 1 1 19  8  11 o 9.0813  1.7522 0.9095  0.2309  0.9483  0.4284  0.8642  0.5007  9.2931  2.3117 8.8694  2.6338 0.4236622      3.504456  
1 1 1 19  8  12 o 10.260  1.6090 1.1680  0.2151  1.2387  0.3450  1.0507  0.5716  10.936  1.5773 9.5839  2.8048 1.352593       3.217908  
1 1 1 19  8  13 o 7.9291  1.5900 0.7007  0.1976  1.0218  0.4021  0.3904  0.3887  9.5152  2.1617 6.3431  2.3324 3.172064       3.180093  
1 1 1 19  8  14 o 7.5515  1.9327 0.6357  0.2534  0.7285  0.6584  0.5776  0.4119  7.9713  3.0144 7.1318  2.4196 0.8394451      3.865338  
1 1 1 19  8  15 o 6.3280  1.7166 0.4004  0.2206  0.6731  0.4791  0.1677  0.4088  7.3478  2.6005 5.3082  2.2415 2.039603       3.433192  
1 1 1 19  9  0  o 57.827  2.0050 33.984  1.6321  35.912  3.5068  32.306  3.0530  59.309  2.9564 56.345  2.7092 2.963852       4.009968  
1 1 1 19  9  1  o 18.198  1.5299 3.4216  0.3812  2.7342  0.8132  4.0280  0.7174  16.408  2.4782 19.988  1.7946 -3.580399      3.059760  
1 1 1 19  9  2  o 52.887  1.8756 28.513  1.3464  28.560  3.2192  28.479  2.3143  52.759  3.0508 53.014  2.1827 -0.2548523     3.751243  
1 1 1 19  9  3  o 27.274  1.5820 7.3722  0.5852  8.7094  1.4698  6.4874  0.9724  29.223  2.5148 25.324  1.9200 3.898767       3.163923  
1 1 1 19  9  4  o 35.364  1.6891 12.666  0.8389  14.051  1.8441  11.511  1.5388  37.097  2.4855 33.631  2.2878 3.466492       3.378151  
1 1 1 19  9  5  o 22.535  1.4474 5.1541  0.4597  5.1638  0.9655  5.1452  0.8775  22.539  2.1418 22.530  1.9475 0.8905411E-02  2.894807  
1 1 1 19  9  6  o 7.8847  1.4756 0.6322  0.1566  0.7734  0.4226  0.5491  0.2487  8.5534  2.3830 7.2161  1.7409 1.337271       2.951224  
1 1 1 19  9  7  o 44.533  3.0313 22.048  1.8006  25.346  3.2292  17.892  4.0698  49.120  3.2871 39.945  5.0942 9.174709       6.062671  
1 1 1 19  9  8  o 36.899  2.5024 14.733  1.2801  15.030  2.3255  14.369  2.8476  37.639  3.0893 36.159  3.9377 1.479969       5.004881  
1 1 1 19  9  9  o 9.9641  1.9521 1.0744  0.2820  1.1727  0.6247  0.9935  0.5140  10.356  2.9011 9.5725  2.6126 0.7831106      3.904120  
1 1 1 19  9  10 o 36.105  2.5921 13.950  1.2624  21.605  3.2122  8.9939  2.0797  43.899  3.6587 28.312  3.6728 15.58679       5.184170  
1 1 1 19  9  11 o 20.357  2.3422 4.7859  0.6333  5.8783  1.2217  3.6103  1.3147  23.371  2.6137 17.342  3.8874 6.029423       4.684357  
1 1 1 19  9  12 o 8.0827  1.4937 0.7185  0.1731  0.8566  0.3686  0.5962  0.3263  8.7958  2.1177 7.3696  2.1072 1.426128       2.987489  
1 1 1 19  9  13 o 13.648  1.9870 2.1763  0.3618  1.8705  0.6234  2.5993  0.8623  12.693  2.5453 14.602  3.0518 -1.908377      3.973938  
1 1 1 19  9  14 o 10.387  2.2668 1.4498  0.3652  1.4028  0.6960  1.5017  0.7683  10.284  3.1159 10.490  3.2931 -0.2055035     4.533559  
1 1 1 19  9  15 o 6.5780  1.7970 0.4714  0.2111  0.5180  0.7013  0.4512  0.3021  6.9562  2.9365 6.1997  2.0720 0.7564688      3.593940  
1 1 1 19  10 0  o 26.735  1.4849 7.0877  0.5409  8.1668  1.3354  6.3531  0.9092  28.372  2.3535 25.097  1.8114 3.274570       2.969850  
1 1 1 19  10 1  o 29.032  1.6264 8.5074  0.6590  9.0498  1.4802  8.0722  1.1878  29.826  2.4813 28.237  2.1033 1.589533       3.252824  
1 1 1 19  10 2  o 15.470  1.4653 2.4246  0.3206  2.3791  0.6360  2.4709  0.6463  15.323  2.0752 15.617  2.0693 -0.2933168     2.930665  
1 1 1 19  10 3  o 42.953  1.7321 18.788  1.0429  19.215  2.2732  18.426  1.9270  43.342  2.6224 42.564  2.2636 0.7780571      3.464258  
1 1 1 19  10 4  o 22.654  1.3513 5.1843  0.4313  5.4561  0.9209  4.9448  0.8112  23.200  1.9846 22.108  1.8346 1.092085       2.702669  
1 1 1 19  10 5  o 39.722  1.8785 16.230  1.0536  17.472  2.1315  15.016  2.0834  41.255  2.5834 38.189  2.7278 3.066162       3.756930  
1 1 1 19  10 6  o 36.659  1.4708 13.574  0.7549  15.548  1.6943  11.988  1.3616  39.007  2.1718 34.312  1.9841 4.694927       2.941689  
1 1 1 19  10 7  o 40.173  2.1519 16.828  1.2148  18.851  2.6604  15.128  2.2357  42.317  3.1435 38.029  2.9395 4.287632       4.303761  
1 1 1 19  10 8  o 8.9707  1.7079 0.7177  0.2281  1.6724  0.6335  0.1807  0.3564  12.434  2.6284 5.5071  2.1816 6.927060       3.415778  
1 1 1 19  10 9  f 10.287  1.8732 1.1685  0.2720  0.9326  0.6684  1.3304  0.4587  9.4038  3.0822 11.171  2.1297 -1.766900      3.746403  
1 1 1 19  10 10 f 15.674  2.0980 2.5415  0.4364  3.9352  1.1578  1.6984  0.7004  19.019  3.0439 12.330  2.8880 6.688253       4.195946  
1 1 1 19  10 11 o 13.415  1.6833 1.9561  0.2984  2.0268  0.5190  1.8605  0.7023  13.966  1.8580 12.864  2.8075 1.101747       3.366672  
1 1 1 19  10 12 o 6.7899  1.5438 0.4859  0.1636  0.4863  0.2713  0.4854  0.4121  6.6866  1.9247 6.8933  2.4144 -0.2066264     3.087692  
1 1 1 19  10 13 o 11.538  1.5319 1.4179  0.2193  1.2094  0.3360  1.8097  0.6315  10.710  1.5687 12.367  2.6318 -1.656952      3.063842  
1 1 1 19  10 14 o 8.0199  1.9589 0.7947  0.2690  0.9919  0.5928  0.6309  0.4924  8.7306  2.9026 7.3091  2.6313 1.421421       3.917776  
1 1 1 19  11 0  f 32.368  1.6692 10.507  0.7410  11.662  1.7807  9.6836  1.2692  33.808  2.6335 30.928  2.0518 2.879408       3.338481  
1 1 1 19  11 1  o 28.344  1.2863 8.0639  0.5126  9.2772  1.1159  7.0329  0.9482  30.300  1.8414 26.388  1.7967 3.911762       2.572665  
1 1 1 19  11 2  o 53.520  2.4439 30.564  1.7158  34.034  2.9440  25.717  4.1129  57.723  2.5502 49.318  4.1698 8.404854       4.887782  
1 1 1 19  11 3  o 19.903  1.6228 4.0454  0.4542  3.7787  0.9401  4.2947  0.8789  19.243  2.4427 20.563  2.1371 -1.320461      3.245615  
1 1 1 19  11 4  o 44.260  3.1001 20.493  1.6107  22.371  4.9958  19.600  2.3771  44.833  5.5715 43.687  2.7206 1.146381       6.200293  
1 1 1 19  11 5  o 21.130  1.3939 4.5358  0.4158  4.8703  0.8720  4.2310  0.7947  21.869  1.9937 20.392  1.9486 1.477701       2.787814  
1 1 1 19  11 6  o 8.2475  1.4338 0.6861  0.1644  1.0598  0.4044  0.4302  0.2770  10.015  2.0876 6.4795  1.9659 3.535907       2.867521  
1 1 1 19  11 7  o 13.270  1.5896 1.8716  0.2841  1.5710  0.6070  2.1361  0.5341  12.074  2.5883 14.466  1.8461 -2.392468      3.179226  
1 1 1 19  11 8  o 7.5800  1.5216 0.5741  0.1639  0.8629  0.4252  0.3930  0.2667  8.9578  2.3457 6.2021  1.9387 2.755656       3.043206  
1 1 1 19  11 9  o 20.711  2.5481 0.0000  0.0000  ?       ?       4.5239  1.0555  ?       ?      20.711  2.5481 ?              ?         
1 1 1 19  11 10 o 19.835  2.1873 4.3341  0.5923  5.4845  1.2945  3.3637  1.0920  22.475  2.8800 17.194  3.2929 5.281115       4.374615  
1 1 1 19  11 11 o 11.244  2.2284 1.4766  0.3693  1.6570  0.6139  1.2043  0.9268  12.167  2.5991 10.322  3.6204 1.844262       4.456789  
1 1 1 19  11 12 o 11.817  1.9034 1.5833  0.2905  1.5316  0.4550  1.6745  0.8037  11.999  1.8962 11.636  3.3009 0.3634462      3.806771  
1 1 1 19  11 13 o 11.317  2.0261 1.5649  0.3096  1.5297  0.4987  1.6224  0.8167  11.563  2.2362 11.071  3.3793 0.4924650      4.052231  
1 1 1 19  11 14 o 6.2583  1.5653 0.4123  0.1562  0.4147  0.5028  0.4112  0.2266  6.4868  2.5844 6.0298  1.7667 0.4569931      3.130563  
1 1 1 19  12 0  o 44.133  3.1255 20.203  1.7233  22.601  4.9367  18.918  2.6475  45.426  5.4338 42.840  3.0900 2.586399       6.250971  
1 1 1 19  12 1  f 31.646  1.2895 10.140  0.5759  9.5987  1.1683  10.666  1.1356  30.798  1.8967 32.494  1.7474 -1.696037      2.578937  
1 1 1 19  12 2  o 14.680  1.4557 2.1581  0.2987  1.8193  0.5343  2.5877  0.6772  13.397  1.9941 15.964  2.1212 -2.566607      2.911355  
1 1 1 19  12 3  o 7.4913  1.4440 0.5135  0.1761  0.0866  0.3105  1.0730  0.4069  4.8830  1.9978 10.100  2.0856 -5.216711      2.888065  
1 1 1 19  12 4  o 24.058  1.1526 5.8048  0.3864  6.3455  0.8795  5.3813  0.6890  25.027  1.7572 23.089  1.4921 1.938152       2.305212  
1 1 1 19  12 5  o 30.398  1.6304 9.4010  0.6667  9.8394  1.6494  9.1036  1.1190  30.864  2.6720 29.932  1.8692 0.9321613      3.260864  
1 1 1 19  12 6  o 12.774  1.2411 1.6545  0.2229  1.9460  0.4707  1.3924  0.4233  13.847  1.6997 11.701  1.8088 2.145584       2.482120  
1 1 1 19  12 7  o 13.392  1.5865 1.9012  0.2874  1.6412  0.6085  2.1339  0.5447  12.343  2.5517 14.441  1.8859 -2.098144      3.172995  
1 1 1 19  12 8  f 27.797  1.7607 8.0888  0.6741  7.9720  1.5396  8.1798  1.1990  27.456  2.8037 28.137  2.1306 -0.6806526     3.521433  
1 1 1 19  12 9  o 13.235  1.2280 1.7863  0.2283  2.0276  0.5013  1.5846  0.4192  14.039  1.7854 12.430  1.6864 1.609284       2.455953  
1 1 1 19  12 10 o 6.3709  1.6231 0.3513  0.1784  0.5726  0.4603  0.2112  0.2913  7.4960  2.5578 5.2457  1.9988 2.250353       3.246109  
1 1 1 19  12 11 f 26.926  3.2605 9.3748  1.1602  8.7411  1.9874  10.264  2.7872  27.037  3.6753 26.815  5.3867 0.2215385      6.521069  
1 1 1 19  12 12 o 11.611  1.9663 1.5105  0.2969  1.1551  0.4655  2.1367  0.8199  10.041  2.3559 13.181  3.1488 -3.139910      3.932596  
1 1 1 19  12 13 o 14.030  3.3766 3.2894  0.7673  2.4224  1.2697  4.6135  1.9390  12.450  4.2480 15.611  5.2497 -3.161056      6.753149  
1 1 1 19  12 14 o 6.1424  1.6298 0.3738  0.1913  0.1928  0.5400  0.4732  0.2964  5.8897  2.5344 6.3950  2.0499 -0.5053625     3.259695  
1 1 1 19  13 0  o 10.361  1.3701 1.0701  0.1829  1.4194  0.4852  0.8588  0.2936  11.641  2.1650 9.0816  1.6795 2.559438       2.740108  
1 1 1 19  13 1  o 16.567  1.3435 2.7103  0.3077  3.4882  0.7355  2.1508  0.5290  18.551  1.9824 14.583  1.8137 3.968337       2.686946  
1 1 1 19  13 2  o 36.405  1.4546 13.485  0.7382  13.796  1.3569  13.114  1.6189  36.922  1.8375 35.889  2.2554 1.032677       2.909190  
1 1 1 19  13 3  o 26.446  2.1466 7.3206  0.6688  7.0436  1.9955  7.4603  1.0058  25.766  3.8723 27.125  1.8541 -1.358305      4.293287  
1 1 1 19  13 4  o 31.571  1.6669 10.133  0.7378  11.753  1.6426  8.8119  1.3394  33.816  2.4287 29.327  2.2837 4.488876       3.333707  
1 1 1 19  13 5  o 29.007  2.0256 8.6228  0.7119  9.0943  2.1046  8.3817  1.0758  29.295  3.5922 28.719  1.8730 0.5759449      4.051132  
1 1 1 19  13 6  o 5.0720  1.4001 0.1371  0.1477  0.3017  0.3261  0.0007  0.2702  5.9114  2.1400 4.2326  1.8060 1.678772       2.800197  
1 1 1 19  13 7  o 20.230  1.7818 4.2606  0.4374  4.2856  1.2689  4.2474  0.6675  20.033  3.1669 20.426  1.6339 -0.3922501     3.563573  
1 1 1 19  13 8  o 6.7817  1.7761 0.3869  0.2130  0.4650  0.5621  0.3393  0.3430  7.4281  2.7911 6.1353  2.1973 1.292716       3.552284  
1 1 1 19  13 9  o 33.910  2.2795 12.610  1.0743  12.992  2.4151  12.304  1.9349  34.048  3.5467 33.773  2.8646 0.2746086      4.559052  
1 1 1 19  13 10 o 30.209  2.4194 9.5544  0.9360  14.199  2.7620  7.1732  1.4159  34.711  3.9786 25.706  2.7540 9.005117       4.838752  
1 1 1 19  13 11 o 17.872  1.7968 3.4531  0.4299  3.1761  0.7101  3.8781  1.0893  17.262  2.0567 18.482  2.9469 -1.220556      3.593619  
1 1 1 19  13 12 o 12.293  1.6904 1.7765  0.2793  2.2166  0.5161  1.2577  0.6085  14.410  1.7910 10.175  2.8674 4.234410       3.380773  
1 1 1 19  13 13 o 9.3657  2.1861 1.1456  0.3362  1.0335  0.6507  1.2655  0.6955  8.9584  3.0412 9.7731  3.1412 -0.8147411     4.372158  
1 1 1 19  13 14 o 10.620  2.4024 1.7447  0.4184  1.4175  0.8551  2.0581  0.8192  9.4836  3.4622 11.757  3.3316 -2.273092      4.804857  
1 1 1 19  14 0  o 13.623  1.7987 1.8062  0.3226  2.7373  0.8725  1.2600  0.5119  16.341  2.6698 10.905  2.4111 5.435388       3.597380  
1 1 1 19  14 1  o 22.499  1.5458 5.1568  0.4880  5.2370  0.9162  5.0654  1.0443  22.716  2.0166 22.283  2.3434 0.4326668      3.091608  
1 1 1 19  14 2  o 23.487  1.7235 5.5977  0.5649  6.2646  1.2834  5.0734  1.0091  24.686  2.5995 22.288  2.2637 2.397099       3.446958  
1 1 1 19  14 3  o 8.8077  1.6866 0.8194  0.2217  0.5558  0.4458  1.0803  0.4410  7.5331  2.5171 10.082  2.2455 -2.549160      3.373123  
1 1 1 19  14 4  o 54.011  2.6613 31.055  2.0185  31.405  3.8039  30.659  4.3005  54.566  3.4856 53.455  4.0225 1.110268       5.322602  
1 1 1 19  14 5  o 25.970  1.3561 6.8224  0.4843  7.3354  1.1451  6.4464  0.8391  26.745  2.1408 25.196  1.6653 1.548786       2.712238  
1 1 1 19  14 6  o 13.670  1.5543 1.7793  0.2715  2.5953  0.8063  1.3649  0.4094  15.776  2.5555 11.565  1.7699 4.210832       3.108564  
1 1 1 19  14 7  o 7.9349  1.4806 0.6422  0.1658  0.9558  0.4088  0.4283  0.2789  9.4311  2.2048 6.4387  1.9767 2.992312       2.961143  
1 1 1 19  14 8  o 9.0209  1.7430 0.8856  0.2273  0.8197  0.5203  0.9367  0.4036  8.7381  2.7035 9.3038  2.2008 -0.5657196     3.486075  
1 1 1 19  14 9  f 11.596  1.5255 1.4332  0.2261  1.4446  0.5856  1.4260  0.3682  11.403  2.6210 11.788  1.5619 -0.3849783     3.051075  
1 1 1 19  14 10 o 13.791  1.2802 2.0175  0.2406  2.2782  0.4401  1.7030  0.5309  14.885  1.4782 12.697  2.0905 2.188195       2.560316  
1 1 1 19  14 11 o 10.797  1.4199 1.2660  0.2108  1.2598  0.4486  1.2716  0.3977  10.628  2.1853 10.965  1.8136 -0.3368750     2.839806  
1 1 1 19  14 12 o 13.367  2.2748 2.2182  0.3833  2.1365  0.5710  2.3852  1.1664  13.958  2.0453 12.777  4.0639 1.181058       4.549576  
1 1 1 19  14 13 o 8.5176  2.1699 0.9501  0.3307  1.0663  0.7449  0.8573  0.5946  8.8493  3.2314 8.1858  2.8970 0.6634073      4.339858  
1 1 1 19  15 0  o 25.207  1.4216 6.4320  0.4945  6.6729  1.1454  6.2489  0.8703  25.571  2.2396 24.843  1.7516 0.7284698      2.843211  
1 1 1 19  15 1  o 45.209  1.9384 21.444  1.1855  23.297  2.0978  19.035  2.7259  47.754  2.1965 42.664  3.1946 5.089447       3.876805  
1 1 1 19  15 2  o 31.283  1.5502 10.007  0.6681  10.008  1.1823  10.007  1.5360  31.375  1.8841 31.192  2.4622 0.1830082      3.100357  
1 1 1 19  15 3  o 20.608  1.2300 4.3041  0.3581  4.6155  0.7309  4.0050  0.7020  21.343  1.7122 19.873  1.7662 1.469803       2.459906  
1 1 1 19  15 4  o 5.4249  1.4823 0.1936  0.1618  0.1204  0.3064  0.2755  0.3426  4.9797  2.0044 5.8701  2.1842 -0.8904839     2.964570  
1 1 1 19  15 5  o 11.211  1.5936 1.3425  0.2437  1.2747  0.4984  1.4075  0.4770  10.900  2.3530 11.523  2.1497 -0.6225834     3.187104  
1 1 1 19  15 6  o 21.310  1.5596 4.6791  0.4494  4.7737  1.0888  4.6126  0.7652  21.378  2.5464 21.242  1.8013 0.1364994      3.119115  
1 1 1 19  15 7  o 7.2352  1.6214 0.4996  0.1626  0.7271  0.5074  0.3923  0.2394  8.3361  2.6834 6.1343  1.8210 2.201817       3.242901  
1 1 1 19  15 8  o 11.924  1.6759 1.5444  0.2723  1.5064  0.5618  1.5802  0.5282  11.741  2.4705 12.108  2.2653 -0.3666830     3.351861  
1 1 1 19  15 9  o 5.8782  1.4052 0.3399  0.1384  0.3162  0.3063  0.3595  0.2527  5.8391  2.0779 5.9173  1.8924 -0.7816505E-01 2.810498  
1 1 1 19  15 10 o 20.051  1.5070 4.2546  0.4171  3.9788  0.7289  4.6236  0.9752  19.442  1.8745 20.659  2.3601 -1.216463      3.013935  
1 1 1 19  15 11 o 23.447  1.8346 6.2445  0.5830  6.3982  1.0196  6.0393  1.3617  24.258  2.1015 22.635  3.0078 1.623339       3.669240  
1 1 1 19  15 12 o 6.8037  1.5431 0.4862  0.1621  0.2142  0.5744  0.5932  0.2258  6.2570  2.6502 7.3504  1.5816 -1.093328      3.086290  
1 1 1 19  15 13 f 10.325  1.9735 1.4237  0.3068  1.0651  0.7135  1.6941  0.5382  8.8009  3.1676 11.849  2.3550 -3.047808      3.947098  
1 1 1 19  16 0  o 30.654  1.4528 9.6774  0.6170  10.571  1.1478  8.6390  1.3344  32.273  1.7783 29.034  2.2980 3.239555       2.905692  
1 1 1 19  16 1  o 31.479  1.6699 10.142  0.7374  9.8871  1.3647  10.441  1.6044  31.103  2.1938 31.854  2.5183 -0.7503624     3.339853  
1 1 1 19  16 2  o 8.6302  1.3257 0.7656  0.1504  0.7468  0.2448  0.7955  0.3901  8.6019  1.4229 8.6585  2.2373 -0.5662632E-01 2.651420  
1 1 1 19  16 3  o 19.405  1.2917 3.7346  0.3444  5.2898  0.8202  2.6087  0.5938  22.805  1.7982 16.006  1.8549 6.798805       2.583447  
1 1 1 19  16 4  o 21.413  1.2434 4.6838  0.3738  4.8190  0.7064  4.5319  0.7936  21.773  1.6223 21.054  1.8847 0.7183437      2.486789  
1 1 1 19  16 5  o 20.823  1.5882 4.4870  0.4671  4.6958  0.9274  4.2751  0.9410  21.333  2.1735 20.313  2.3162 1.020632       3.176311  
1 1 1 19  16 6  o 10.319  1.5669 1.1395  0.2214  1.0048  0.5048  1.2448  0.3943  9.6144  2.5734 11.024  1.7883 -1.409271      3.133774  
1 1 1 19  16 7  o 14.723  1.9806 2.1700  0.3614  3.4582  1.0734  1.5161  0.5448  17.617  3.1612 11.828  2.3869 5.789500       3.961128  
1 1 1 19  16 8  o 9.5237  1.7071 0.9132  0.2089  1.4346  0.6179  0.6469  0.3156  11.315  2.7530 7.7328  2.0192 3.581705       3.414129  
1 1 1 19  16 9  o 11.695  1.7004 1.5054  0.2710  1.3897  0.5115  1.6358  0.5762  11.226  2.3536 12.163  2.4548 -0.9366455     3.400815  
1 1 1 19  16 10 o 15.096  1.3477 2.4126  0.2858  2.4630  0.6154  2.3690  0.5335  15.188  2.0261 15.005  1.7777 0.1828251      2.695462  
1 1 1 19  16 11 o 18.923  1.6119 3.9846  0.4313  3.9146  0.8527  4.0563  0.8728  18.761  2.2726 19.085  2.2866 -0.3244801     3.223816  
1 1 1 19  16 12 o 7.5676  1.8856 0.6657  0.2556  0.8638  0.5191  0.4735  0.5036  8.3540  2.7163 6.7811  2.6161 1.572875       3.771252  
1 1 1 19  16 13 o 8.0231  1.9971 0.8080  0.2842  0.4109  0.4947  1.3440  0.6678  6.3475  2.5502 9.6988  3.0740 -3.351243      3.994123  
1 1 1 19  17 0  o 20.161  1.7985 3.5797  0.4283  1.6529  0.6154  7.9926  1.4094  12.456  2.5580 27.865  2.5289 -15.40854      3.597025  
1 1 1 19  17 1  o 18.348  1.4310 2.6872  0.2833  0.9814  0.3843  7.4699  1.0776  9.6274  2.0564 27.068  1.9905 -17.44044      2.861964  
1 1 1 19  17 2  f 26.582  1.2781 7.1811  0.4753  7.3844  1.0470  7.0120  0.8705  26.887  1.9470 26.277  1.6565 0.6102810      2.556298  
1 1 1 19  17 3  o 19.431  1.7361 3.9027  0.4384  3.9939  1.1490  3.8464  0.7088  19.454  2.9531 19.408  1.8261 0.4600143E-01  3.472114  
1 1 1 19  17 4  o 13.501  1.4692 1.8752  0.2795  1.8816  0.5884  1.8695  0.5323  13.504  2.1786 13.498  1.9717 0.5817413E-02  2.938334  
1 1 1 19  17 5  o 32.126  1.8738 10.850  0.8511  10.576  1.6700  11.134  1.7356  31.723  2.6321 32.529  2.6677 -0.8054981     3.747658  
1 1 1 19  17 6  o 19.167  1.3709 3.7346  0.3603  4.2177  0.8695  3.3927  0.6152  20.138  2.1588 18.197  1.6904 1.940496       2.741882  
1 1 1 19  17 7  o 8.9757  1.7648 0.8784  0.2446  0.5258  0.5179  1.1939  0.4635  7.4748  2.6979 10.477  2.2758 -3.001790      3.529585  
1 1 1 19  17 8  o 8.8286  1.6609 0.8401  0.2134  1.1618  0.4731  0.5756  0.3889  10.279  2.3512 7.3779  2.3464 2.901320       3.321709  
1 1 1 19  17 9  o 5.1354  1.3822 0.1949  0.1422  0.2890  0.2519  0.0729  0.3266  5.4509  1.8897 4.8200  2.0178 0.6308718      2.764490  
1 1 1 19  17 10 f 15.453  1.5325 2.5836  0.3243  2.4589  0.5605  2.7549  0.7693  15.190  1.8449 15.715  2.4476 -0.5250254     3.065064  
1 1 1 19  17 11 o 6.0354  1.3414 0.3940  0.1284  0.3102  0.3124  0.4525  0.2179  5.6754  2.0906 6.3954  1.6812 -0.7199740     2.682710  
1 1 1 19  17 12 o 8.0058  1.9348 0.7658  0.2549  1.2031  0.6395  0.4759  0.4238  9.4446  3.0095 6.5670  2.4323 2.877614       3.869541  
1 1 1 19  18 0  o 12.519  1.0851 1.5895  0.1919  1.4954  0.3810  1.6849  0.3867  12.142  1.5690 12.897  1.4994 -0.7545166     2.170271  
1 1 1 19  18 1  o 40.788  1.8822 17.494  1.0613  18.633  1.9439  16.125  2.3372  42.485  2.2878 39.091  2.9894 3.393375       3.764381  
1 1 1 19  18 2  o 17.637  1.1733 2.9648  0.2612  2.4575  0.3928  3.9712  0.7793  15.596  1.2593 19.678  1.9800 -4.082136      2.346537  
1 1 1 19  18 3  o 31.148  1.9238 9.9761  0.8114  11.522  2.0304  8.9472  1.3514  32.904  3.0853 29.393  2.2989 3.511446       3.847585  
1 1 1 19  18 4  o 10.511  1.3344 1.0985  0.1866  1.9797  0.4769  0.5321  0.3066  13.922  1.7128 7.1007  2.0465 6.820856       2.668722  
1 1 1 19  18 5  o 29.055  1.9638 8.9999  0.7473  8.9034  1.9009  9.0625  1.2314  28.539  3.3304 29.571  2.0821 -1.031473      3.927665  
1 1 1 19  18 6  o 7.7045  1.5536 0.6074  0.1653  0.7970  0.4526  0.4983  0.2603  8.5744  2.4916 6.8346  1.8564 1.739748       3.107158  
1 1 1 19  18 7  o 17.219  1.4869 3.0938  0.3592  3.7293  0.7765  2.5467  0.6685  18.873  2.0573 15.565  2.1474 3.308308       2.973814  
1 1 1 19  18 8  o 11.182  1.8434 1.4231  0.2848  1.2231  0.6374  1.5846  0.5147  10.318  2.9434 12.045  2.2200 -1.727837      3.686739  
1 1 1 19  18 9  o 6.4991  1.3629 0.4564  0.1356  0.3666  0.3161  0.5237  0.2375  6.0631  2.1156 6.9351  1.7186 -0.8719811     2.725711  
1 1 1 19  18 10 o 18.667  1.7862 3.9463  0.4636  3.8130  0.8353  4.1125  1.0420  18.544  2.2523 18.789  2.7729 -0.2448788     3.572380  
1 1 1 19  18 11 o 14.612  3.2209 3.5112  0.7214  2.8125  1.2562  4.4535  1.6944  13.339  4.2150 15.885  4.8713 -2.546309      6.441707  
1 1 1 19  18 12 o 6.0275  1.8130 0.2574  0.2402  0.4868  0.6916  0.1354  0.3681  7.0093  2.9353 5.0458  2.1286 1.963508       3.625920  
1 1 1 19  19 0  o 24.296  1.5392 6.0537  0.5218  5.7366  0.9401  6.4494  1.1727  23.646  1.9879 24.947  2.3505 -1.300577      3.078360  
1 1 1 19  19 1  o 19.613  1.3250 4.0230  0.3388  4.3502  0.5683  3.5399  0.8391  20.727  1.3708 18.499  2.2680 2.228041       2.650037  
1 1 1 19  19 2  o 13.058  1.1864 1.7455  0.2164  1.8287  0.4045  1.6498  0.4654  13.418  1.5073 12.698  1.8325 0.7201700      2.372710  
1 1 1 19  19 3  o 22.423  1.5088 4.3004  0.3601  3.1652  0.4773  7.7887  1.4666  17.670  1.3506 27.176  2.6984 -9.505556      3.017534  
1 1 1 19  19 4  o 28.525  1.5445 8.4433  0.6209  8.9144  1.3216  8.0258  1.1713  29.235  2.2603 27.815  2.1054 1.419340       3.088947  
1 1 1 19  19 5  o 16.585  1.7114 2.8968  0.3903  2.9205  0.9017  2.8787  0.6882  16.529  2.7275 16.640  2.0678 -0.1110649     3.422781  
1 1 1 19  19 6  o 5.6918  1.4664 0.2833  0.1544  0.2248  0.3102  0.3411  0.3073  5.4078  2.0619 5.9758  2.0857 -0.5680313     2.932868  
1 1 1 19  19 7  o 16.572  1.1558 2.8348  0.2702  3.1051  0.5486  2.5723  0.5326  17.368  1.5793 15.776  1.6880 1.592008       2.311626  
1 1 1 19  19 8  f 19.529  1.4773 4.0716  0.4076  3.9306  0.8227  4.2100  0.8077  19.159  2.1471 19.898  2.0296 -0.7396049     2.954557  
1 1 1 19  19 9  o 14.588  1.3591 2.2936  0.2706  2.3707  0.4779  2.1928  0.6238  15.028  1.5900 14.147  2.2047 0.8806124      2.718221  
1 1 1 19  19 10 o 6.9113  1.5094 0.5341  0.1641  0.6621  0.3409  0.4153  0.3166  7.5973  2.1479 6.2253  2.1213 1.372010       3.018859  
1 1 1 19  19 11 o 7.8121  1.9406 0.5991  0.2211  0.2114  0.3094  1.5697  0.7744  5.1148  2.0306 10.509  3.3076 -5.394552      3.881232  
1 1 1 19  19 12 o 6.0462  1.8687 0.2390  0.2943  0.0552  0.5125  0.4870  0.6915  5.3046  2.3666 6.7879  2.8926 -1.483284      3.737397  
1 1 1 19  20 0  f 7.2473  1.2803 0.5539  0.1338  0.7611  0.2813  0.3659  0.2552  8.4906  1.7166 6.0040  1.9000 2.486586       2.560584  
1 1 1 19  20 1  o 22.003  1.1864 4.9417  0.3691  4.7936  0.7310  5.0928  0.7456  21.668  1.6868 22.338  1.6688 -0.6708755     2.372786  
1 1 1 19  20 2  o 20.060  1.0959 4.1363  0.2975  4.3246  0.5173  3.8814  0.7001  20.667  1.2515 19.453  1.7995 1.214802       2.191851  
1 1 1 19  20 3  f 20.861  1.3720 4.5395  0.3956  4.9542  0.7318  4.0516  0.8609  21.996  1.6635 19.726  2.1822 2.270197       2.743924  
1 1 1 19  20 4  o 22.255  1.2466 5.0854  0.3817  5.0136  0.6709  5.1801  0.8855  22.155  1.5142 22.354  1.9807 -0.1990261     2.493140  
1 1 1 19  20 5  o 16.070  1.2209 2.6961  0.2721  3.0680  0.5197  2.2874  0.5712  17.307  1.5015 14.832  1.9256 2.475739       2.441785  
1 1 1 19  20 6  o 20.275  2.2384 4.6858  0.5718  4.9856  0.9588  4.2430  1.4164  21.736  2.2055 18.814  3.8958 2.921818       4.476826  
1 1 1 19  20 7  o 12.005  1.6165 1.5771  0.2669  2.1041  0.5722  1.1165  0.5001  14.083  2.0316 9.9276  2.5148 4.155515       3.232930  
1 1 1 19  20 8  o 8.7842  1.6659 0.8799  0.2111  0.8219  0.4606  0.9289  0.3897  8.4771  2.5278 9.0913  2.1704 -0.6141024     3.331764  
1 1 1 19  20 9  o 17.558  2.0262 3.6797  0.4856  3.3892  1.0146  3.9464  0.9315  16.505  3.1874 18.611  2.5025 -2.106234      4.052462  
1 1 1 19  20 10 o 17.164  2.0268 3.6524  0.4678  4.0030  0.8759  3.2506  1.0039  18.640  2.3496 15.689  3.3032 2.951097       4.053660  
1 1 1 19  20 11 o 6.5581  1.8570 0.3756  0.2794  0.6686  0.5073  0.0162  0.6220  7.3767  2.6693 5.7395  2.5824 1.637167       3.714028  
1 1 1 19  21 0  o 28.245  1.6280 8.3367  0.6460  8.4944  1.2216  8.1599  1.3708  28.612  2.1348 27.878  2.4585 0.7333851      3.256024  
1 1 1 19  21 1  o 17.497  1.4038 3.2817  0.3272  4.0625  0.6073  2.3695  0.7096  19.957  1.5216 15.037  2.3594 4.920648       2.807510  
1 1 1 19  21 2  o 15.807  1.2632 2.5907  0.2781  2.8251  0.5254  2.3270  0.5911  16.621  1.5804 14.993  1.9711 1.627976       2.526422  
1 1 1 19  21 3  o 18.040  1.2480 3.3618  0.3080  3.4207  0.5409  3.2839  0.7153  18.303  1.4775 17.777  2.0118 0.5258846      2.496069  
1 1 1 19  21 4  o 28.742  1.9582 8.9514  0.7957  8.6032  1.5728  9.3078  1.6103  28.157  2.7929 29.326  2.7455 -1.169128      3.916409  
1 1 1 19  21 5  f 17.779  1.0766 3.2546  0.2609  3.3175  0.4552  3.1702  0.6111  18.052  1.2609 17.505  1.7455 0.5467567      2.153292  
1 1 1 19  21 6  o 19.791  2.0039 4.4517  0.5308  3.7502  1.1265  5.0768  1.0036  17.868  3.2744 21.715  2.3109 -3.847178      4.007732  
1 1 1 19  21 7  o 13.360  1.5782 1.9201  0.2878  1.5469  0.5047  2.4152  0.6695  11.803  2.2196 14.917  2.2441 -3.114607      3.156380  
1 1 1 19  21 8  o 11.507  1.4346 1.4326  0.2185  1.3097  0.3683  1.6119  0.5373  11.131  1.6545 11.883  2.3442 -0.7522583     2.869231  
1 1 1 19  21 9  o 9.4403  1.5867 1.0346  0.2092  1.1819  0.4333  0.8972  0.4045  10.122  2.2018 8.7583  2.2852 1.363966       3.173311  
1 1 1 19  21 10 o 6.9083  2.0424 0.4159  0.3378  0.2070  0.6743  0.6255  0.6767  6.3708  2.7871 7.4458  2.9863 -1.075019      4.084846  
1 1 1 19  22 0  o 28.479  1.8573 8.6707  0.7126  8.8980  1.2272  8.3558  1.6993  29.237  2.0987 27.721  3.0649 1.515907       3.714643  
1 1 1 19  22 1  f 12.575  1.0205 1.6620  0.1731  2.0184  0.3231  1.2508  0.3729  14.118  1.1443 11.032  1.6901 3.085519       2.040980  
1 1 1 19  22 2  o 16.876  1.2924 3.0307  0.2948  3.7311  0.5584  2.2475  0.6245  19.104  1.4616 14.647  2.1319 4.456352       2.584810  
1 1 1 19  22 3  o 5.4910  1.2812 0.2545  0.1280  0.5110  0.2685  0.0208  0.2446  6.8988  1.8907 4.0832  1.7295 2.815590       2.562352  
1 1 1 19  22 4  o 13.100  1.3366 1.7945  0.2459  2.0001  0.4872  1.5850  0.4966  13.897  1.7529 12.303  2.0183 1.594310       2.673245  
1 1 1 19  22 5  o 4.9901  1.3514 0.1625  0.1364  0.3371  0.3037  0.0200  0.2477  5.8976  2.0721 4.0827  1.7353 1.814870       2.702782  
1 1 1 19  22 6  o 21.983  1.6543 5.2297  0.5094  4.7330  0.9233  5.8409  1.1363  20.930  2.2057 23.037  2.4662 -2.107040      3.308692  
1 1 1 19  22 7  o 6.3797  1.3279 0.4445  0.1267  0.4605  0.2819  0.4314  0.2303  6.4836  1.9867 6.2759  1.7625 0.2076950      2.655824  
1 1 1 19  22 8  o 7.4660  1.5488 0.6321  0.1725  0.5375  0.3119  0.7492  0.3861  6.9033  2.0847 8.0286  2.2911 -1.125324      3.097606  
1 1 1 19  22 9  o 6.3259  1.3704 0.4535  0.1341  0.4035  0.2588  0.5073  0.2783  6.0031  1.9148 6.6486  1.9610 -0.6455088     2.740788  
1 1 1 19  22 10 o 9.1427  2.3799 1.2480  0.4119  0.9712  0.8250  1.5240  0.8226  8.3168  3.3116 9.9685  3.4189 -1.651649      4.759775  
1 1 1 19  23 0  o 6.1763  1.3413 0.3986  0.1279  0.3960  0.2418  0.4015  0.2717  6.1344  1.8320 6.2182  1.9595 -0.8378363E-01 2.682542  
1 1 1 19  23 1  o 14.271  1.2356 2.1154  0.2461  2.2231  0.4597  1.9913  0.5297  14.711  1.5623 13.832  1.9148 0.8796015      2.471271  
1 1 1 19  23 2  o 8.7854  1.3644 0.7982  0.1611  0.5443  0.2694  1.1761  0.4009  7.1095  1.8694 10.461  1.9879 -3.351737      2.728859  
1 1 1 19  23 3  o 22.251  1.5378 5.3448  0.4632  6.0218  0.8380  4.5079  1.0358  24.084  1.7397 20.419  2.5363 3.664503       3.075641  
1 1 1 19  23 4  o 21.222  1.9535 5.0060  0.5794  4.9083  1.0631  5.1230  1.2734  21.185  2.5091 21.260  2.9949 -0.7507706E-01 3.907084  
1 1 1 19  23 5  o 4.8179  1.2343 0.1691  0.1178  -0.0164 0.2329  0.3588  0.2382  3.8080  1.6518 5.8278  1.8344 -2.019726      2.468561  
1 1 1 19  23 6  o 12.685  1.3229 1.6656  0.2222  1.4499  0.3563  2.0229  0.5902  11.774  1.5128 13.596  2.1706 -1.821369      2.645797  
1 1 1 19  23 7  o 9.7016  1.3123 1.0559  0.1729  1.3035  0.3316  0.7859  0.3614  11.132  1.4893 8.2712  2.1612 2.860877       2.624693  
1 1 1 19  23 8  o 5.5029  1.3725 0.3105  0.1328  0.3349  0.2410  0.2806  0.2957  5.5784  1.8508 5.4274  2.0273 0.1510863      2.745030  
1 1 1 19  23 9  o 8.4458  2.3394 0.9536  0.3918  1.1508  0.9844  0.8232  0.6508  8.8938  3.5873 7.9978  3.0036 0.8960090      4.678775  
1 1 1 19  24 0  f 6.7523  1.3521 0.4840  0.1351  0.5974  0.2931  0.3871  0.2504  7.4261  1.9491 6.0786  1.8746 1.347466       2.704262  
1 1 1 19  24 1  o 16.363  1.5147 2.8372  0.3450  2.8385  0.6277  2.8356  0.7658  16.463  1.9064 16.263  2.3545 0.1999416      3.029466  
1 1 1 19  24 2  o 12.466  1.4370 1.7040  0.2234  1.5177  0.5687  1.8246  0.3681  11.607  2.5205 13.325  1.3811 -1.718229      2.874069  
1 1 1 19  24 3  o 12.593  1.5953 1.7407  0.2756  1.8644  0.5303  1.6069  0.5736  13.248  2.0015 11.937  2.4847 1.310878       3.190562  
1 1 1 19  24 4  o 10.871  1.4237 1.2878  0.2085  1.4470  0.4669  1.1593  0.3769  11.436  2.1208 10.306  1.8999 1.130647       2.847320  
1 1 1 19  24 5  o 11.405  1.5554 1.4557  0.2428  1.5386  0.4525  1.3598  0.5238  11.978  1.8888 10.831  2.4718 1.146345       3.110796  
1 1 1 19  24 6  o 5.8663  1.2897 0.3675  0.1239  0.4809  0.2212  0.2230  0.2818  6.5976  1.6731 5.1350  1.9632 1.462688       2.579438  
1 1 1 19  24 7  o 15.515  1.4053 2.6807  0.3018  2.8725  0.5590  2.4557  0.6557  16.314  1.7134 14.715  2.2279 1.598741       2.810555  
1 1 1 19  24 8  o 4.4662  1.1780 0.1741  0.1020  0.0995  0.2034  0.2492  0.2047  4.0244  1.6276 4.9081  1.7034 -0.8837085     2.355952  
1 1 1 19  24 9  o 5.3439  1.5313 0.2287  0.1727  0.0789  0.5219  0.3028  0.2581  5.3945  2.3979 5.2934  1.9050 0.1011000      3.062534  
1 1 1 19  25 0  o 16.637  1.9032 3.0939  0.4278  3.0202  0.7663  3.1871  0.9687  16.720  2.2915 16.553  3.0394 0.1665363      3.806478  
1 1 1 19  25 1  o 13.807  1.3602 1.9968  0.2630  1.6985  0.4753  2.3665  0.5889  12.684  1.8737 14.930  1.9722 -2.245681      2.720355  
1 1 1 19  25 2  f 11.963  1.4571 1.5242  0.2377  1.2777  0.4134  1.8576  0.5592  10.800  1.9885 13.126  2.1302 -2.325679      2.914102  
1 1 1 19  25 3  o 6.3096  1.3800 0.4129  0.1316  0.5924  0.3270  0.2920  0.2204  7.2871  2.1181 5.3321  1.7697 1.954928       2.760098  
1 1 1 19  25 4  o 7.7462  1.2383 0.6634  0.1325  0.7251  0.2565  0.5974  0.2742  8.1658  1.6285 7.3267  1.8659 0.8391438      2.476612  
1 1 1 19  25 5  o 18.599  2.8989 4.5733  0.6680  3.5034  1.0108  6.6586  1.9701  16.746  3.1340 20.452  4.8779 -3.706112      5.797872  
1 1 1 19  25 6  o 7.3501  1.3074 0.5661  0.1218  0.4407  0.1829  0.8158  0.3642  6.3383  1.4701 8.3619  2.1624 -2.023530      2.614825  
1 1 1 19  25 7  o 6.5546  1.3493 0.4951  0.1331  0.5379  0.2599  0.4502  0.2728  6.8368  1.8539 6.2724  1.9610 0.5643988      2.698601  
1 1 1 19  25 8  o 7.2842  1.9267 0.5613  0.1860  0.3660  0.2396  1.2400  0.8325  5.6655  1.8453 8.9029  3.3828 -3.237312      3.853401  
1 1 1 19  26 0  o 8.4449  1.3978 0.7975  0.1661  0.6017  0.3315  0.9941  0.3327  7.3437  2.1318 9.5461  1.8085 -2.202390      2.795567  
1 1 1 19  26 1  o 5.6468  1.2866 0.3351  0.1172  0.3789  0.2377  0.2925  0.2313  5.9311  1.8259 5.3626  1.8130 0.5684967      2.573120  
1 1 1 19  26 2  f 12.352  1.4018 1.6703  0.2390  1.5762  0.4851  1.7616  0.4711  11.874  2.1187 12.829  1.8360 -0.9546328     2.803554  
1 1 1 19  26 3  o 6.8516  1.0897 0.5376  0.1062  0.7299  0.1819  0.2680  0.2549  8.4329  1.0785 5.2703  1.8937 3.162565       2.179325  
1 1 1 19  26 4  o 9.2280  1.3358 0.9532  0.1686  0.9965  0.3369  0.9099  0.3374  9.4660  1.8454 8.9900  1.9319 0.4759731      2.671603  
1 1 1 19  26 5  o 4.7499  1.1719 0.2259  0.0966  0.2132  0.1822  0.2403  0.2058  4.6179  1.6064 4.8818  1.7066 -0.2638783     2.343780  
1 1 1 19  26 6  o 14.882  1.7374 2.5748  0.3254  2.2622  0.5140  3.1141  0.8868  14.304  1.7968 15.459  2.9742 -1.155565      3.474849  
1 1 1 19  26 7  o 12.070  2.7544 2.4082  0.4335  1.9385  0.5201  4.7616  2.6060  12.934  2.0104 11.206  5.1288 1.728118       5.508787  
1 1 1 19  27 0  o 8.4197  1.4494 0.8031  0.1707  0.8031  0.3256  0.8031  0.3588  8.4535  1.9622 8.3860  2.1337 0.6752110E-01  2.898757  
1 1 1 19  27 1  o 9.7167  1.4375 1.0655  0.1909  1.0561  0.3685  1.0756  0.3963  9.7063  1.9669 9.7271  2.0969 -0.2077293E-01 2.874968  
1 1 1 19  27 2  o 6.7609  1.3961 0.5114  0.1408  0.5617  0.3076  0.4690  0.2596  7.0389  2.0568 6.4828  1.8882 0.5560732      2.792104  
1 1 1 19  27 3  o 14.306  2.0355 2.5634  0.3794  2.7573  0.6385  2.2796  0.9349  15.770  2.0245 12.841  3.5318 2.928776       4.070930  
1 1 1 19  27 4  o 6.5292  1.4322 0.4867  0.1443  0.4973  0.2495  0.4721  0.3420  6.6012  1.8284 6.4572  2.2048 0.1440115      2.864328  
1 1 1 19  27 5  o 3.8847  1.0702 0.1137  0.0848  0.1297  0.1616  0.0961  0.1782  3.9328  1.4916 3.8365  1.5351 0.9633541E-01  2.140481  
1 1 1 19  27 6  o 6.4921  2.6554 0.0000  0.0000  ?       ?       0.4425  0.5483  ?       ?      6.4921  2.6554 ?              ?         
1 1 1 19  28 0  o 7.6880  1.3432 0.6294  0.1449  0.3391  0.2391  1.0762  0.3680  5.6162  1.8433 9.7599  1.9542 -4.143628      2.686387  
1 1 1 19  28 1  o 10.212  1.5540 1.2003  0.2088  1.1188  0.3474  1.3230  0.5232  10.009  1.8011 10.414  2.5329 -0.4055834     3.108012  
1 1 1 19  28 2  o 11.434  1.6193 1.4860  0.2244  1.3481  0.3390  1.7559  0.6637  11.218  1.5110 11.651  2.8644 -0.4329929     3.238533  
1 1 1 19  28 3  o 7.7290  1.8467 0.6974  0.2538  1.1444  0.5485  0.3125  0.4725  9.3990  2.7466 6.0590  2.4694 3.340003       3.693460  
1 1 1 19  28 4  o 7.0211  1.7897 0.5807  0.2277  0.6483  0.3775  0.4780  0.5735  7.2860  2.3116 6.7562  2.7328 0.5298152      3.579345  
1 1 1 19  29 0  o 8.2031  2.1902 0.8514  0.3333  0.6334  0.5588  1.1736  0.8261  7.3287  2.7753 9.0775  3.3890 -1.748823      4.380417  
1 1 1 19  29 1  o 6.3181  1.7641 0.3932  0.2247  0.3028  0.3835  0.5210  0.5425  5.7414  2.2665 6.8949  2.7038 -1.153494      3.528173  
1 1 1 19  29 2  o 7.4989  1.7842 0.7023  0.2224  0.7265  0.4919  0.6823  0.4061  7.5729  2.6394 7.4248  2.4015 0.1481142      3.568416  
1 1 1 19  29 3  o 7.8766  1.8974 0.7838  0.2530  1.3024  0.6130  0.4195  0.4307  9.5670  2.9291 6.1862  2.4125 3.380749       3.794744  
1 1 1 19  30 0  o 6.3854  1.8351 0.4252  0.2278  0.3399  0.3355  0.6057  0.7096  5.6550  2.1478 7.1158  2.9762 -1.460826      3.670288  
1 1 1 20  0  0  o 6.2818  2.6742 0.5651  0.3395  0.5651  0.3395  0.5651  0.3395  6.2818  2.6742 6.2818  2.6742 0.000000       0.000000  
1 1 1 20  0  1  o 60.947  3.4567 38.214  4.1851  38.214  4.1851  38.214  4.1851  60.947  3.4567 60.947  3.4567 0.000000       0.000000  
1 1 1 20  0  2  o 28.518  1.9555 8.2987  1.1047  8.2987  1.1047  8.2987  1.1047  28.518  1.9555 28.518  1.9555 0.000000       0.000000  
1 1 1 20  0  3  f 38.361  2.2714 15.000  1.7299  15.000  1.7299  15.000  1.7299  38.361  2.2714 38.361  2.2714 0.000000       0.000000  
1 1 1 20  0  4  o 8.5351  2.9122 0.9542  0.4451  0.9542  0.4451  0.9542  0.4451  8.5351  2.9122 8.5351  2.9122 0.000000       0.000000  
1 1 1 20  0  5  o 17.947  2.2403 3.2891  0.8148  3.2891  0.8148  3.2891  0.8148  17.947  2.2403 17.947  2.2403 0.000000       0.000000  
1 1 1 20  0  6  o 4.0556  2.2775 0.2282  0.2757  0.2282  0.2757  0.2282  0.2757  4.0556  2.2775 4.0556  2.2775 0.000000       0.000000  
1 1 1 20  0  7  o 12.242  2.8937 1.7572  0.6147  1.7572  0.6147  1.7572  0.6147  12.242  2.8937 12.242  2.8937 0.000000       0.000000  
1 1 1 20  0  8  o 18.516  3.3143 3.8261  1.1171  3.8261  1.1171  3.8261  1.1171  18.516  3.3143 18.516  3.3143 0.000000       0.000000  
1 1 1 20  0  9  o 4.2137  2.3471 0.2541  0.2896  0.2541  0.2896  0.2541  0.2896  4.2137  2.3471 4.2137  2.3471 0.000000       0.000000  
1 1 1 20  0  10 o 23.255  2.1956 5.6901  1.0043  5.6901  1.0043  5.6901  1.0043  23.255  2.1956 23.255  2.1956 0.000000       0.000000  
1 1 1 20  0  11 o 3.7727  2.1426 0.1998  0.2473  0.1998  0.2473  0.1998  0.2473  3.7727  2.1426 3.7727  2.1426 0.000000       0.000000  
1 1 1 20  0  12 o 4.8809  2.4527 0.3726  0.2916  0.3726  0.2916  0.3726  0.2916  4.8809  2.4527 4.8809  2.4527 0.000000       0.000000  
1 1 1 20  0  13 f 5.7782  2.6952 0.5262  0.3445  0.5262  0.3445  0.5262  0.3445  5.7782  2.6952 5.7782  2.6952 0.000000       0.000000  
1 1 1 20  0  14 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 20  1  0  o 37.591  2.1070 14.287  0.9609  15.293  2.8554  13.776  1.4483  38.287  3.7290 36.896  1.9627 1.390762       4.213942  
1 1 1 20  1  1  o 49.774  1.6892 25.256  1.1666  25.039  2.6175  25.430  2.1046  49.478  2.6451 50.069  2.1017 -0.5905571     3.378462  
1 1 1 20  1  2  o 11.631  1.8870 1.4251  0.3031  1.1367  0.5576  1.7687  0.6641  10.343  2.6757 12.919  2.6615 -2.575688      3.774034  
1 1 1 20  1  3  o 53.289  4.0511 31.654  3.0530  31.553  6.0948  31.755  6.1174  53.206  5.7275 53.373  5.7308 -0.1665688     8.102221  
1 1 1 20  1  4  o 26.822  1.1136 7.2619  0.4219  7.1411  0.8161  7.3911  0.8734  26.598  1.5341 27.046  1.6147 -0.4479961     2.227276  
1 1 1 20  1  5  o 12.278  1.4556 1.5665  0.2455  1.3804  0.4936  1.7507  0.4885  11.431  2.2388 13.125  1.8609 -1.694086      2.911199  
1 1 1 20  1  6  o 7.9204  1.8663 0.6175  0.2460  0.7013  0.4916  0.5337  0.4923  8.2839  2.6388 7.5568  2.6398 0.7270594      3.732528  
1 1 1 20  1  7  o 16.085  1.9089 2.7981  0.4086  2.3570  0.9005  3.1645  0.7481  14.635  3.1661 17.534  2.1333 -2.899407      3.817784  
1 1 1 20  1  8  o 22.320  1.6725 5.1021  0.4888  4.8255  0.7874  5.5547  1.2890  21.713  1.8132 22.928  2.8110 -1.215120      3.345021  
1 1 1 20  1  9  o 16.673  1.6495 2.8947  0.3790  3.0701  0.8854  2.7634  0.6625  17.018  2.6013 16.328  2.0289 0.6902218      3.298981  
1 1 1 20  1  10 o 16.076  1.6857 2.8408  0.3489  2.3984  0.8147  3.1721  0.6101  14.631  2.8870 17.520  1.7412 -2.888743      3.371450  
1 1 1 20  1  11 o 11.807  1.5561 1.5158  0.2538  1.3655  0.5099  1.6648  0.5055  11.068  2.3720 12.546  2.0147 -1.478001      3.112144  
1 1 1 20  1  12 o 14.911  1.7406 2.5067  0.3531  2.5143  0.6491  2.4978  0.7744  15.201  2.1350 14.620  2.7496 0.5809002      3.481152  
1 1 1 20  1  13 o 7.2438  1.8487 0.5627  0.2497  0.7487  0.4788  0.3599  0.5219  7.9639  2.6088 6.5237  2.6200 1.440251       3.697332  
1 1 1 20  1  14 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 20  2  0  o 38.067  2.1919 14.648  1.0735  13.804  1.6930  16.112  2.9335  36.848  2.2973 39.286  3.7336 -2.437546      4.383758  
1 1 1 20  2  1  o 24.615  1.8649 6.1981  0.6487  6.2175  1.2706  6.1779  1.3254  24.668  2.5753 24.563  2.6980 0.1042290      3.729800  
1 1 1 20  2  2  o 25.946  1.2996 6.8783  0.4497  6.4464  1.0932  7.1802  0.7640  25.189  2.1701 26.703  1.4305 -1.514420      2.599161  
1 1 1 20  2  3  o 43.863  2.1639 20.015  1.3238  17.996  2.7990  21.828  2.5118  41.603  3.3639 46.124  2.7229 -4.521423      4.327864  
1 1 1 20  2  4  o 33.863  1.6731 11.733  0.7984  11.658  1.6731  11.801  1.5273  33.723  2.4806 34.004  2.2457 -0.2809982     3.346150  
1 1 1 20  2  5  f 48.238  2.0191 23.973  1.3291  25.365  3.1865  22.976  2.2801  49.177  3.2398 47.298  2.4104 1.878811       4.038117  
1 1 1 20  2  6  f 5.3953  1.6763 -0.1116 0.2473  -0.0632 0.4811  -0.1627 0.5087  5.4418  2.3675 5.3489  2.3738 0.9291553E-01  3.352651  
1 1 1 20  2  7  o 17.190  1.4775 3.0279  0.3397  3.0960  0.8438  2.9820  0.5687  17.265  2.4436 17.116  1.6614 0.1488094      2.954916  
1 1 1 20  2  8  o 36.162  2.0917 13.944  1.0551  13.417  2.2900  14.395  1.9565  35.308  3.2430 37.016  2.6427 -1.708172      4.183403  
1 1 1 20  2  9  o 21.210  1.4776 4.7127  0.4354  5.1303  0.8164  4.2353  0.9331  22.319  1.8291 20.101  2.3210 2.217604       2.955121  
1 1 1 20  2  10 o 7.3942  1.5699 0.5764  0.1795  0.4193  0.3376  0.7547  0.3831  6.4757  2.1904 8.3128  2.2497 -1.837120      3.139884  
1 1 1 20  2  11 o 8.5563  1.6926 0.7316  0.2345  0.1865  0.4081  1.4683  0.5515  5.6814  2.3022 11.431  2.4819 -5.749896      3.385284  
1 1 1 20  2  12 f 8.6543  1.4595 0.8117  0.1968  1.3742  0.4197  0.3153  0.3704  11.350  1.8490 5.9585  2.2587 5.391620       2.919024  
1 1 1 20  2  13 o 11.452  2.7503 1.7833  0.5198  0.9481  0.8519  3.0906  1.3335  8.8188  3.4025 14.084  4.3219 -5.265588      5.500548  
1 1 1 20  2  14 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 20  3  0  o 53.248  4.0113 31.270  3.0196  30.163  5.9203  32.421  6.1628  52.299  5.6601 54.198  5.6854 -1.899738      8.022534  
1 1 1 20  3  1  o 15.840  1.7240 2.5528  0.3854  2.3734  0.7350  2.7506  0.8103  15.259  2.4084 16.420  2.4675 -1.160119      3.448043  
1 1 1 20  3  2  o 26.720  1.0819 7.2493  0.3917  6.8751  0.9240  7.5247  0.6799  26.081  1.7715 27.359  1.2425 -1.278399      2.163823  
1 1 1 20  3  3  o 61.847  3.0110 41.081  2.5505  37.600  5.7338  43.869  4.5941  58.890  4.8682 64.804  3.5446 -5.913727      6.021925  
1 1 1 20  3  4  o 40.281  1.5890 16.456  0.8793  17.442  2.0759  15.731  1.5253  41.213  2.5186 39.350  1.9381 1.863373       3.177978  
1 1 1 20  3  5  o 31.365  1.6226 10.186  0.6790  9.4757  1.6414  10.687  1.1580  30.275  2.7108 32.454  1.7841 -2.178568      3.245234  
1 1 1 20  3  6  o 7.4253  1.5176 0.5661  0.1779  0.8001  0.3422  0.3128  0.3703  8.6859  2.0086 6.1647  2.2755 2.521196       3.035215  
1 1 1 20  3  7  o 11.274  1.6619 1.3875  0.2529  1.6479  0.4453  1.0454  0.5851  12.710  1.7516 9.8378  2.8248 2.872533       3.323766  
1 1 1 20  3  8  o 21.166  1.8311 4.6740  0.5344  4.4844  0.9371  4.9256  1.2436  20.790  2.2536 21.541  2.8866 -0.7509003     3.662122  
1 1 1 20  3  9  o 19.919  1.6869 3.9238  0.4486  2.5011  0.7203  6.2731  1.1894  15.439  2.3327 24.399  2.4374 -8.959556      3.373789  
1 1 1 20  3  10 o 5.5615  1.7294 -0.0247 0.2336  -0.0682 0.3618  0.0545  0.6591  4.6129  2.0295 6.5101  2.8007 -1.897210      3.458751  
1 1 1 20  3  11 o 27.172  2.1422 8.3953  0.8191  7.5796  1.6435  9.2057  1.6329  25.664  3.2019 28.680  2.8467 -3.015713      4.284346  
1 1 1 20  3  12 o 16.109  1.7331 2.9343  0.3722  3.0046  0.6624  2.8442  0.8496  16.695  1.9837 15.522  2.8425 1.172542       3.466227  
1 1 1 20  3  13 f 5.6947  1.6826 0.1116  0.2388  -0.2401 0.5776  0.3596  0.4072  5.2198  2.3997 6.1696  2.3594 -0.9498448     3.365298  
1 1 1 20  3  14 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 20  4  0  o 28.030  1.2972 7.9421  0.5122  7.9748  1.0813  7.9126  0.9731  28.070  1.9260 27.991  1.7382 0.7849884E-01  2.594412  
1 1 1 20  4  1  o 54.820  3.3594 32.797  2.0404  30.804  6.4733  33.714  2.9796  52.224  6.1976 57.416  2.5947 -5.191559      6.718864  
1 1 1 20  4  2  o 31.629  1.2405 10.113  0.5539  10.009  1.1421  10.211  1.0756  31.459  1.8152 31.799  1.6912 -0.3394470     2.480954  
1 1 1 20  4  3  o 18.732  1.6585 3.5654  0.3882  3.6266  1.0871  3.5314  0.6039  18.760  2.8976 18.704  1.6144 0.5588341E-01  3.316926  
1 1 1 20  4  4  o 20.611  1.6089 4.4294  0.4165  4.6659  0.6655  4.0336  1.1134  21.486  1.5487 19.736  2.8207 1.749674       3.217881  
1 1 1 20  4  5  o 10.134  1.6699 1.0803  0.2373  0.7374  0.4366  1.4887  0.5199  8.3892  2.4500 11.878  2.2697 -3.489277      3.339778  
1 1 1 20  4  6  o 14.675  1.3613 2.1988  0.2818  1.9781  0.5528  2.4283  0.5748  13.914  1.9864 15.436  1.8618 -1.522028      2.722514  
1 1 1 20  4  7  o 10.929  1.9661 1.2946  0.3025  1.1832  0.5556  1.4276  0.6641  10.439  2.6542 11.419  2.9012 -0.9794998     3.932155  
1 1 1 20  4  8  o 20.755  2.0710 4.6163  0.6011  4.0360  1.2338  5.1676  1.1722  19.358  3.1867 22.152  2.6458 -2.793774      4.141923  
1 1 1 20  4  9  o 5.8567  1.5694 0.2619  0.1793  0.3315  0.3164  0.1709  0.4139  5.9795  2.1137 5.7338  2.3205 0.2457390      3.138896  
1 1 1 20  4  10 o 9.2391  1.7806 0.9306  0.2368  0.7562  0.4239  1.1511  0.5363  8.3211  2.4090 10.157  2.6228 -1.836005      3.561222  
1 1 1 20  4  11 o 7.5172  1.6261 0.4990  0.2346  -0.1601 0.4912  1.1015  0.4490  5.1047  2.2960 9.9297  2.3034 -4.824993      3.252258  
1 1 1 20  4  12 o 18.047  3.0330 4.4861  0.7458  5.4318  1.7716  3.7985  1.2880  19.224  4.6514 16.869  3.8937 2.355015       6.066067  
1 1 1 20  4  13 o 7.0760  1.8180 0.5496  0.2355  0.5255  0.4690  0.5739  0.4731  6.9743  2.5624 7.1777  2.5798 -0.2034254     3.636090  
1 1 1 20  4  14 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 20  5  0  o 10.659  1.4792 1.1894  0.2145  1.2300  0.4516  1.1526  0.4086  10.823  2.1628 10.495  2.0186 0.3278294      2.958489  
1 1 1 20  5  1  o 20.757  1.8635 4.4058  0.5456  4.5340  1.1477  4.2895  1.0400  21.028  2.7290 20.487  2.5383 0.5406246      3.726929  
1 1 1 20  5  2  o 14.306  1.4966 2.0563  0.2988  2.3306  0.6805  1.8416  0.5327  15.134  2.2484 13.479  1.9760 1.654298       2.993292  
1 1 1 20  5  3  o 15.755  1.7724 2.5816  0.3832  3.0270  0.7887  2.1609  0.7451  17.227  2.2892 14.284  2.7066 2.943495       3.544873  
1 1 1 20  5  4  o 14.738  1.3569 2.1896  0.2805  2.5391  0.6228  1.9032  0.5103  15.792  1.9718 13.685  1.8646 2.106662       2.713825  
1 1 1 20  5  5  o 11.889  1.6198 1.4119  0.2473  1.0870  0.3928  1.9640  0.6675  10.167  2.0031 13.612  2.5461 -3.445422      3.239613  
1 1 1 20  5  6  o 34.382  1.9918 12.369  0.9682  12.834  1.9569  11.913  1.9163  35.035  2.7928 33.728  2.8408 1.306885       3.983673  
1 1 1 20  5  7  o 45.230  2.9178 22.830  1.8564  23.909  3.5897  21.674  3.8448  46.641  3.8482 43.819  4.3871 2.822041       5.835698  
1 1 1 20  5  8  o 33.056  2.2891 11.891  1.0588  10.471  2.1723  13.242  2.0654  30.893  3.5158 35.219  2.9323 -4.325769      4.578121  
1 1 1 20  5  9  o 23.021  1.7426 5.5889  0.5523  5.4983  0.9730  5.7077  1.2772  22.969  2.1182 23.073  2.7677 -0.1048603     3.485261  
1 1 1 20  5  10 o 19.930  2.2545 4.4617  0.6197  4.9941  1.2758  3.9588  1.2050  21.304  2.9943 18.556  3.3714 2.747692       4.509099  
1 1 1 20  5  11 o 14.512  2.1011 2.4180  0.4105  2.8476  0.9423  2.0865  0.7274  15.552  3.1393 13.471  2.7936 2.081741       4.202294  
1 1 1 20  5  12 o 8.2706  1.8118 0.7872  0.2312  0.8212  0.3910  0.7380  0.5659  8.4678  2.2640 8.0734  2.8293 0.3943844      3.623655  
1 1 1 20  5  13 o 11.710  2.6583 1.9934  0.4941  1.7074  0.9024  2.3395  1.0921  10.965  3.5813 12.455  3.9294 -1.489788      5.316597  
1 1 1 20  5  14 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 20  6  0  o 22.478  1.7109 5.4161  0.4970  6.5619  0.8733  3.9028  1.1533  25.489  1.7131 19.467  2.9621 6.022379       3.421805  
1 1 1 20  6  1  o 33.385  1.5823 11.321  0.7451  11.749  1.5716  10.936  1.4167  33.964  2.3136 32.806  2.1593 1.158096       3.164671  
1 1 1 20  6  2  o 77.923  5.7900 75.304  6.3492  83.006  12.782  67.703  12.616  82.711  7.7270 73.134  8.6250 9.576599       11.58003  
1 1 1 20  6  3  o 31.558  2.1143 10.427  0.9206  9.3978  2.0220  11.287  1.6900  29.961  3.3744 33.155  2.5486 -3.194231      4.228677  
1 1 1 20  6  4  o 33.112  1.5295 11.313  0.7047  12.634  1.3432  9.8553  1.4826  35.244  1.9055 30.979  2.3929 4.265091       3.058965  
1 1 1 20  6  5  o 20.289  2.1716 4.2925  0.6212  3.8072  1.1937  4.8192  1.2954  19.079  3.1284 21.500  3.0126 -2.420664      4.343141  
1 1 1 20  6  6  o 7.0304  1.7000 0.4476  0.2052  0.2442  0.3664  0.7064  0.4663  5.8274  2.2354 8.2335  2.5618 -2.406115      3.399971  
1 1 1 20  6  7  f 6.2010  1.6802 0.2759  0.2083  0.3709  0.4105  0.1782  0.4229  6.5568  2.3983 5.8452  2.3539 0.7116961      3.360471  
1 1 1 20  6  8  o 7.8454  1.7780 0.6351  0.2263  0.7443  0.4193  0.5071  0.4918  8.3241  2.3915 7.3668  2.6319 0.9573245      3.556101  
1 1 1 20  6  9  o 14.393  1.7566 2.2217  0.3278  2.1939  0.5475  2.2632  0.8167  14.563  1.8799 14.223  2.9679 0.3391171      3.513186  
1 1 1 20  6  10 o 8.4471  1.7957 0.7741  0.2365  0.9708  0.4740  0.5782  0.4719  9.3575  2.4889 7.5368  2.5891 1.820652       3.591410  
1 1 1 20  6  11 o 12.019  1.9203 1.6783  0.3185  1.8812  0.5984  1.4473  0.6810  12.979  2.3950 11.059  3.0023 1.920083       3.840559  
1 1 1 20  6  12 o 7.3130  1.6497 0.4840  0.2142  1.1472  0.5104  0.0042  0.3692  9.8535  2.5652 4.7726  2.0751 5.080876       3.299456  
1 1 1 20  6  13 o 11.445  2.1609 1.4312  0.3193  0.5949  0.4549  3.4013  1.0717  7.1750  2.5345 15.714  3.5007 -8.539021      4.321843  
1 1 1 20  6  14 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 20  7  0  f 32.851  2.8395 7.2517  0.7929  22.704  4.7058  4.1206  0.9535  45.598  5.1602 20.105  2.3714 25.49266       5.678980  
1 1 1 20  7  1  o 57.990  2.6688 35.402  2.1670  34.040  4.6351  36.599  4.0696  56.700  4.0874 59.280  3.4325 -2.579891      5.337524  
1 1 1 20  7  2  o 20.998  1.9547 4.5287  0.5795  4.1983  1.1119  4.8884  1.2103  20.202  2.7519 21.794  2.7767 -1.591722      3.909353  
1 1 1 20  7  3  o 61.525  3.6311 43.118  2.7922  38.465  7.2966  46.002  4.5230  56.954  6.4057 66.095  3.4216 -9.141281      7.262256  
1 1 1 20  7  4  o 18.819  1.8592 3.6579  0.4928  4.1160  1.0043  3.2165  0.9675  20.003  2.5105 17.635  2.7431 2.367746       3.718485  
1 1 1 20  7  5  o 24.681  1.9217 6.3245  0.6702  6.0113  1.3367  6.6394  1.3440  24.047  2.7794 25.314  2.6546 -1.267569      3.843446  
1 1 1 20  7  6  o 31.935  2.5317 11.106  1.1277  12.099  2.1479  10.007  2.3743  33.701  3.1867 30.169  3.9349 3.532106       5.063472  
1 1 1 20  7  7  o 22.493  2.4560 5.5303  0.7224  5.4713  1.2286  5.6144  1.7532  22.817  2.6922 22.169  4.1085 0.6477318      4.912002  
1 1 1 20  7  8  o 14.765  1.6506 2.3263  0.3308  2.5065  0.6216  2.1211  0.7072  15.568  1.9965 13.962  2.6291 1.605829       3.301240  
1 1 1 20  7  9  o 12.056  2.0921 1.6618  0.3602  1.2389  0.7649  2.0382  0.6809  10.486  3.2845 13.625  2.5921 -3.138741      4.184155  
1 1 1 20  7  10 o 17.671  1.8236 3.3807  0.4481  3.4392  0.8197  3.3101  0.9885  17.985  2.2789 17.357  2.8475 0.6281815      3.647118  
1 1 1 20  7  11 o 7.1807  1.7519 0.5339  0.2200  0.3914  0.4898  0.6500  0.3995  6.7073  2.5816 7.6541  2.3690 -0.9468193     3.503856  
1 1 1 20  7  12 o 16.998  3.2705 4.2649  0.7319  3.6234  1.0921  5.5687  2.2195  16.887  3.3526 17.109  5.6166 -0.2215195     6.541059  
1 1 1 20  7  13 o 9.3974  2.0160 1.0889  0.3108  1.8854  0.7136  0.4745  0.5506  11.973  2.9866 6.8219  2.7087 5.151002       4.031951  
1 1 1 20  8  0  o 39.379  1.8126 15.608  0.9944  19.184  2.2935  12.869  1.7557  43.266  2.6505 35.492  2.4733 7.773628       3.625255  
1 1 1 20  8  1  o 30.764  2.5106 8.3208  0.9301  17.129  3.1893  4.6948  1.3129  40.233  3.9636 21.296  3.0826 18.93721       5.021180  
1 1 1 20  8  2  o 53.658  3.2099 31.589  2.3800  34.769  4.4438  27.922  5.1247  57.168  3.8866 50.148  5.1096 7.020950       6.419785  
1 1 1 20  8  3  o 19.084  1.7104 3.7247  0.4584  4.0144  1.0027  3.4806  0.8446  19.738  2.5400 18.430  2.2914 1.308384       3.420858  
1 1 1 20  8  4  o 17.307  1.6883 2.9431  0.3927  3.8680  1.0295  2.3727  0.6350  19.359  2.6589 15.254  2.0814 4.105001       3.376636  
1 1 1 20  8  5  o 13.063  1.8242 1.7412  0.3252  2.6264  0.7900  1.1218  0.5527  15.928  2.4798 10.198  2.6761 5.730507       3.648425  
1 1 1 20  8  6  o 10.792  1.6739 1.2591  0.2562  1.6770  0.4971  0.8147  0.5286  12.791  1.9433 8.7922  2.7259 3.999071       3.347727  
1 1 1 20  8  7  o 30.237  2.8852 10.583  1.0832  11.759  1.8324  8.8838  2.6492  33.373  2.7454 27.101  5.0754 6.272541       5.770361  
1 1 1 20  8  8  o 22.481  2.2146 5.2252  0.6249  4.5109  0.9468  6.6118  1.8379  20.762  2.2800 24.201  3.7972 -3.438883      4.429160  
1 1 1 20  8  9  o 5.6694  1.6221 0.1354  0.2069  -0.0627 0.3957  0.3524  0.4336  4.8501  2.1283 6.4887  2.4484 -1.638666      3.244128  
1 1 1 20  8  10 o 12.447  2.4234 1.7784  0.4292  2.6131  1.0718  1.2208  0.7158  14.634  3.6662 10.260  3.1703 4.374055       4.846883  
1 1 1 20  8  11 o 9.9109  1.7492 1.1237  0.2418  1.1888  0.5435  1.0716  0.4355  10.089  2.6569 9.7329  2.2758 0.3560801      3.498336  
1 1 1 20  8  12 o 7.3190  1.5533 0.6089  0.1791  0.7555  0.3371  0.4428  0.3820  8.1394  2.0665 6.4985  2.3198 1.640940       3.106691  
1 1 1 20  8  13 o 11.494  2.1288 1.8115  0.3718  1.2018  0.7843  2.3610  0.7070  9.2281  3.3211 13.760  2.6641 -4.532370      4.257566  
1 1 1 20  9  0  o 49.223  3.1879 25.374  1.9985  29.121  5.5875  23.287  3.1114  51.150  5.4619 47.297  3.2892 3.852539       6.375879  
1 1 1 20  9  1  o 17.906  1.7220 3.1408  0.4159  4.2358  1.0841  2.4593  0.6747  20.282  2.6726 15.530  2.1721 4.751311       3.443995  
1 1 1 20  9  2  o 7.0825  1.4128 0.5070  0.1503  0.3168  0.2710  0.7441  0.3377  5.7847  1.9625 8.3804  2.0329 -2.595646      2.825632  
1 1 1 20  9  3  o 16.204  1.9137 2.3892  0.3396  3.8935  1.2477  1.8265  0.4666  18.985  3.4099 13.423  1.7381 5.561852       3.827327  
1 1 1 20  9  4  o 24.663  1.6567 6.3422  0.5638  7.3277  1.0708  5.2464  1.1907  26.806  1.9973 22.519  2.6437 4.287390       3.313388  
1 1 1 20  9  5  o 26.987  2.2795 7.7939  0.8616  8.9006  1.7142  6.6755  1.7324  29.057  2.9496 24.917  3.4763 4.140770       4.559090  
1 1 1 20  9  6  o 22.105  2.1180 5.4312  0.5927  6.4219  1.0474  4.1398  1.3655  24.973  2.0972 19.237  3.6804 5.735603       4.235936  
1 1 1 20  9  7  o 14.272  1.4064 2.1866  0.2563  3.4044  0.5544  1.1395  0.4767  18.286  1.5159 10.258  2.3693 8.027360       2.812723  
1 1 1 20  9  8  o 7.6985  1.8779 0.5869  0.2489  0.6859  0.5179  0.4953  0.4792  8.1409  2.7130 7.2561  2.5973 0.8847446      3.755876  
1 1 1 20  9  9  o 9.9446  2.0219 1.1114  0.3003  1.2004  0.5689  1.0119  0.6362  10.348  2.7149 9.5412  2.9969 0.8067770      4.043792  
1 1 1 20  9  10 o 23.310  1.9375 6.2801  0.5708  8.6274  1.1240  3.8578  1.1599  28.571  1.9669 18.050  3.3387 10.52180       3.875036  
1 1 1 20  9  11 o 13.102  1.5130 1.8513  0.2767  1.6663  0.4948  2.0861  0.6278  12.439  1.9887 13.764  2.2807 -1.325071      3.026000  
1 1 1 20  9  12 o 9.8990  1.6976 1.1563  0.2365  1.3385  0.4819  0.9808  0.4643  10.727  2.3120 9.0705  2.4863 1.656937       3.395136  
1 1 1 20  9  13 o 9.6012  2.1354 1.2071  0.3183  0.8045  0.5414  1.7814  0.7724  7.9604  2.7696 11.242  3.2511 -3.281739      4.270870  
1 1 1 20  10 0  o 12.801  1.5766 1.6787  0.2764  2.1089  0.6210  1.3336  0.4980  14.377  2.1596 11.224  2.2977 3.152319       3.153296  
1 1 1 20  10 1  o 20.875  1.2517 4.4207  0.3647  4.4277  0.8044  4.4149  0.6670  20.862  1.9280 20.887  1.5967 -0.2588081E-01 2.503313  
1 1 1 20  10 2  o 47.490  2.0690 23.256  1.3771  26.123  3.0658  20.918  2.5003  50.039  3.0634 44.941  2.7817 5.098289       4.137905  
1 1 1 20  10 3  o 7.4317  1.6527 0.5117  0.1764  0.8418  0.5122  0.3383  0.2692  8.9595  2.6647 5.9039  1.9559 3.055591       3.305446  
1 1 1 20  10 4  o 10.115  1.7668 0.9518  0.2221  1.7935  0.7132  0.5711  0.3226  12.864  2.8479 7.3670  2.0918 5.496841       3.533594  
1 1 1 20  10 5  o 19.203  1.9269 3.7774  0.5046  4.4898  1.2496  3.2949  0.8463  20.578  3.0361 17.827  2.3737 2.751705       3.853877  
1 1 1 20  10 6  o 16.160  2.0669 2.8261  0.4584  3.1215  0.8911  2.5130  0.9442  17.265  2.5805 15.054  3.2294 2.211965       4.133749  
1 1 1 20  10 7  o 29.905  2.2711 9.8646  0.9334  11.555  1.7834  8.0087  1.9583  32.985  2.7033 26.824  3.6503 6.161077       4.542258  
1 1 1 20  10 8  o 14.774  1.9671 2.3910  0.3929  2.1119  0.7165  2.7298  0.8698  13.853  2.6818 15.694  2.8784 -1.840836      3.934134  
1 1 1 20  10 9  o 13.705  1.8921 2.0796  0.3528  2.2382  0.7468  1.9376  0.6687  14.184  2.7297 13.226  2.6209 0.9582481      3.784249  
1 1 1 20  10 10 o 16.563  1.9804 3.2878  0.3954  3.8930  0.6554  2.3672  0.9968  19.305  1.6975 13.822  3.5786 5.483197       3.960735  
1 1 1 20  10 11 o 7.9541  1.8515 0.7160  0.2407  0.7703  0.4181  0.6424  0.5672  8.1847  2.4001 7.7236  2.8198 0.4610896      3.702921  
1 1 1 20  10 12 o 5.9497  1.7097 0.1838  0.2426  0.4931  0.4518  -0.1748 0.5239  6.8119  2.5136 5.0875  2.3183 1.724309       3.419459  
1 1 1 20  10 13 o 4.9676  1.4766 0.1383  0.1658  0.0909  0.4491  0.1661  0.2629  5.2611  2.2882 4.6742  1.8669 0.5869040      2.953112  
1 1 1 20  11 0  o 23.692  1.5407 5.6139  0.4362  6.1316  1.3345  5.3625  0.6481  24.335  2.7420 23.050  1.4059 1.284876       3.081410  
1 1 1 20  11 1  o 20.500  1.4578 4.2788  0.4164  4.2294  0.7553  4.3396  0.9280  20.406  1.8506 20.593  2.2531 -0.1873684     2.915688  
1 1 1 20  11 2  o 22.854  1.0375 5.2821  0.3317  5.3720  0.6154  5.1769  0.7196  23.084  1.3328 22.623  1.5905 0.4613609      2.075090  
1 1 1 20  11 3  o 11.917  1.3988 1.4583  0.2227  1.5681  0.5299  1.3787  0.3843  12.176  2.2605 11.658  1.6482 0.5181532      2.797606  
1 1 1 20  11 4  o 12.327  1.5267 1.5660  0.2254  1.6818  0.6563  1.5054  0.3433  12.459  2.7095 12.194  1.4075 0.2655668      3.053328  
1 1 1 20  11 5  f 31.004  1.6185 9.5182  0.6807  14.163  1.7230  6.4854  1.1252  36.963  2.3308 25.044  2.2464 11.91865       3.237079  
1 1 1 20  11 6  o 16.705  1.5012 2.8814  0.3521  2.8105  0.6538  2.9641  0.7627  16.519  1.9790 16.891  2.2579 -0.3715591     3.002438  
1 1 1 20  11 7  o 10.508  1.7454 1.1531  0.2474  1.6817  0.6257  0.8073  0.4092  12.388  2.6076 8.6275  2.3206 3.760134       3.490718  
1 1 1 20  11 8  o 8.1585  2.0297 0.6702  0.2915  0.6183  0.5808  0.7225  0.5853  7.9567  2.8584 8.3602  2.8823 -0.4035640     4.059342  
1 1 1 20  11 9  o 23.129  2.5868 6.4202  0.7387  7.0200  1.2328  5.5233  1.8435  25.573  2.4103 20.684  4.5779 4.889168       5.173666  
1 1 1 20  11 10 o 11.939  1.7902 1.6139  0.2291  1.6377  0.3196  1.5537  0.8090  12.629  1.2654 11.250  3.3493 1.378703       3.580386  
1 1 1 20  11 11 o 5.3612  1.5195 0.1839  0.1782  0.3133  0.3630  0.0590  0.3502  5.8868  2.2347 4.8355  2.0595 1.051371       3.039003  
1 1 1 20  11 12 o 8.7038  2.0638 0.9677  0.3022  0.8567  0.6533  1.0632  0.5623  8.2752  3.0258 9.1325  2.8073 -0.8573246     4.127501  
1 1 1 20  11 13 o 9.1252  2.2051 1.1791  0.3448  0.7532  0.6163  1.7201  0.7830  7.5914  2.9029 10.659  3.3202 -3.067591      4.410233  
1 1 1 20  12 0  o 23.725  1.4597 5.4705  0.4641  7.3369  1.2296  4.3389  0.7455  26.771  2.2966 20.679  1.8025 6.091219       2.919476  
1 1 1 20  12 1  o 23.433  1.6608 5.5636  0.4954  5.8969  1.3634  5.3734  0.7783  23.837  2.8598 23.029  1.6897 0.8081741      3.321659  
1 1 1 20  12 2  o 15.207  1.4298 2.3608  0.3070  2.5798  0.6315  2.1537  0.5973  15.899  1.9861 14.516  2.0573 1.383073       2.859538  
1 1 1 20  12 3  f 7.6209  1.3605 0.6173  0.1467  0.5808  0.3066  0.6508  0.2813  7.4066  2.0163 7.8353  1.8270 -0.4287324     2.720910  
1 1 1 20  12 4  o 30.292  1.6356 9.5006  0.7006  9.7605  1.4116  9.2445  1.3909  30.710  2.2983 29.874  2.3279 0.8359776      3.271296  
1 1 1 20  12 5  o 10.875  1.2949 1.1092  0.1787  1.8527  0.5297  0.7308  0.2696  13.427  1.9726 8.3240  1.6780 5.102913       2.589787  
1 1 1 20  12 6  o 16.474  1.2552 2.7299  0.2796  3.1230  0.7015  2.4694  0.4648  17.379  2.0183 15.570  1.4927 1.808583       2.510344  
1 1 1 20  12 7  o 16.671  1.5917 2.9117  0.3667  2.8995  0.6539  2.9273  0.8350  16.726  1.9548 16.617  2.5125 0.1093655      3.183381  
1 1 1 20  12 8  o 11.234  1.9219 1.4118  0.2980  1.4156  0.6821  1.4090  0.5292  11.150  2.9948 11.317  2.4097 -0.1673365     3.843879  
1 1 1 20  12 9  o 14.122  2.0782 2.2539  0.3904  2.1327  0.6537  2.4337  0.9691  14.063  2.3244 14.182  3.4456 -0.1198273     4.156301  
1 1 1 20  12 10 o 5.0689  1.4359 0.1611  0.1569  0.1022  0.3065  0.2229  0.3215  4.7759  1.9741 5.3618  2.0859 -0.5858645     2.871883  
1 1 1 20  12 11 o 11.350  1.9659 1.5661  0.3119  1.4319  0.5795  1.7226  0.6752  10.886  2.6769 11.814  2.8797 -0.9285402     3.931773  
1 1 1 20  12 12 o 6.9639  1.7052 0.5536  0.1992  0.7409  0.4803  0.4208  0.3405  7.7440  2.6128 6.1838  2.1919 1.560231       3.410449  
1 1 1 20  13 0  o 19.732  1.2589 3.9726  0.3489  4.4563  0.6933  3.4824  0.7025  20.968  1.6532 18.496  1.8989 2.471926       2.517738  
1 1 1 20  13 1  o 17.583  1.3122 3.1825  0.3211  2.7293  0.6704  3.5991  0.6162  16.333  2.0521 18.834  1.6360 -2.500387      2.624454  
1 1 1 20  13 2  o 12.963  1.6213 1.7403  0.2833  2.6469  0.6544  1.0480  0.4997  16.067  2.0364 9.8600  2.5234 6.206770       3.242598  
1 1 1 20  13 3  o 29.805  1.5966 9.1746  0.6705  10.392  1.3906  8.0413  1.2950  31.741  2.1905 27.869  2.3234 3.872152       3.193178  
1 1 1 20  13 4  o 10.777  1.2949 1.2142  0.1859  1.2562  0.3282  1.1593  0.4286  11.125  1.4752 10.429  2.1287 0.6963835      2.589887  
1 1 1 20  13 5  o 9.6294  1.5562 0.9980  0.2075  1.0620  0.4234  0.9365  0.4067  9.9372  2.1895 9.3216  2.2120 0.6155243      3.112365  
1 1 1 20  13 6  o 29.903  2.1720 9.5135  0.8875  11.077  2.1714  8.4326  1.5009  31.652  3.4301 28.154  2.6655 3.497520       4.343991  
1 1 1 20  13 7  f 17.270  1.3572 2.8401  0.3048  4.5260  0.8819  1.9495  0.4659  20.785  2.1214 13.755  1.6933 7.029988       2.714381  
1 1 1 20  13 8  o 24.264  2.1832 6.5852  0.7376  7.1908  1.4023  5.9132  1.5560  25.718  2.7264 22.810  3.4107 2.907356       4.366470  
1 1 1 20  13 9  o 17.302  1.8313 3.2969  0.4468  3.6005  0.9484  3.0263  0.8449  18.027  2.6306 16.577  2.5484 1.450138       3.662581  
1 1 1 20  13 10 o 7.8181  1.6086 0.6720  0.2022  1.0420  0.4209  0.3299  0.3892  9.5642  2.2380 6.0721  2.3112 3.492114       3.217170  
1 1 1 20  13 11 o 8.8285  2.1849 0.9698  0.3375  0.9239  0.6945  1.0132  0.6566  8.6694  3.1246 8.9876  3.0548 -0.3182058     4.369823  
1 1 1 20  13 12 o 6.6651  1.9154 0.4026  0.2367  0.8599  0.7597  0.1958  0.3437  8.1508  3.1989 5.1795  2.1078 2.971215       3.830886  
1 1 1 20  14 0  f 28.575  1.4160 8.2742  0.5647  9.3448  1.2848  7.4347  1.0074  30.163  2.1298 26.987  1.8664 3.175886       2.831920  
1 1 1 20  14 1  o 17.113  1.4707 3.0116  0.3552  3.1209  0.6963  2.8977  0.7252  17.448  1.9952 16.777  2.1613 0.6709232      2.941412  
1 1 1 20  14 2  o 10.939  1.4734 1.0693  0.2034  2.3426  0.6436  0.4808  0.2975  15.081  2.1336 6.7970  2.0324 8.284390       2.946714  
1 1 1 20  14 3  o 7.7472  1.6294 0.6322  0.1920  0.5825  0.3949  0.6792  0.3736  7.5062  2.3617 7.9883  2.2456 -0.4820361     3.258862  
1 1 1 20  14 4  f 14.031  1.3866 2.1339  0.2508  1.3194  0.5054  2.9365  0.4980  11.062  2.3547 17.000  1.4648 -5.938129      2.773162  
1 1 1 20  14 5  o 22.147  1.5600 5.0298  0.4748  5.7333  1.1405  4.5281  0.8134  23.352  2.4421 20.942  1.9420 2.409998       3.120078  
1 1 1 20  14 6  o 31.446  2.1681 10.798  0.9378  10.640  2.1396  10.920  1.6696  30.880  3.4644 32.012  2.6077 -1.131735      4.336168  
1 1 1 20  14 7  o 7.3279  1.6048 0.5591  0.1851  0.3642  0.4922  0.6766  0.2968  6.7402  2.5893 7.9156  1.8967 -1.175405      3.209688  
1 1 1 20  14 8  o 8.4120  1.5262 0.7849  0.1916  0.4680  0.3941  1.0849  0.3730  6.8117  2.3634 10.012  1.9316 -3.200663      3.052360  
1 1 1 20  14 9  f 6.5229  1.5849 0.4382  0.1774  0.3845  0.3767  0.4860  0.3351  6.3190  2.2989 6.7268  2.1823 -0.4078455     3.169726  
1 1 1 20  14 10 o 12.614  1.9774 1.8860  0.3165  1.8604  0.4915  1.9322  0.8887  13.138  1.8705 12.090  3.4844 1.047520       3.954766  
1 1 1 20  14 11 o 8.1635  2.0943 0.7960  0.2956  0.8240  0.8429  0.7808  0.4553  8.3068  3.3324 8.0202  2.5378 0.2866468      4.188698  
1 1 1 20  14 12 o 7.8024  1.8854 0.7865  0.2505  0.8099  0.4956  0.7626  0.5065  7.9071  2.6541 7.6977  2.6786 0.2093968      3.770798  
1 1 1 20  15 0  o 31.789  2.0597 10.526  0.8999  11.760  2.1483  9.6360  1.5485  33.174  3.2378 30.403  2.5466 2.770859       4.119340  
1 1 1 20  15 1  o 31.209  1.5644 9.9546  0.6840  11.915  1.5244  8.3594  1.2406  33.952  2.2449 28.465  2.1792 5.486525       3.128700  
1 1 1 20  15 2  o 30.686  1.5211 9.7055  0.6582  9.9718  1.3866  9.4649  1.2529  31.049  2.2329 30.323  2.0660 0.7268372      3.042128  
1 1 1 20  15 3  o 10.465  1.4253 1.1566  0.2057  1.4444  0.4216  0.8822  0.4018  11.880  1.7746 9.0508  2.2308 2.828853       2.850584  
1 1 1 20  15 4  o 13.565  1.5607 2.0017  0.2511  1.7494  0.6897  2.1461  0.3948  12.593  2.8106 14.537  1.3579 -1.944802      3.121426  
1 1 1 20  15 5  o 15.708  1.3575 2.5515  0.3015  2.4911  0.5979  2.6129  0.6083  15.519  1.9265 15.897  1.9132 -0.3784609     2.715092  
1 1 1 20  15 6  o 9.3332  1.6996 0.9200  0.1847  0.8666  0.6934  0.9394  0.2518  9.0634  3.1362 9.6029  1.3110 -0.5395060     3.399190  
1 1 1 20  15 7  o 19.593  2.4063 4.1508  0.4839  5.0929  1.7532  3.7916  0.6684  20.056  4.4844 19.130  1.7469 0.9259624      4.812639  
1 1 1 20  15 8  o 16.378  1.7417 2.9567  0.3900  2.3820  0.7419  3.5936  0.8224  14.500  2.6573 18.256  2.2523 -3.756446      3.483396  
1 1 1 20  15 9  o 7.4732  1.4931 0.6248  0.1632  0.6199  0.3706  0.6286  0.2917  7.4307  2.2782 7.5157  1.9307 -0.8507299E-01 2.986258  
1 1 1 20  15 10 o 11.128  1.6293 1.4305  0.2514  1.6304  0.4844  1.2150  0.5224  12.200  1.9854 10.056  2.5840 2.144594       3.258662  
1 1 1 20  15 11 o 9.9984  2.5121 1.4899  0.4711  1.0637  1.0621  1.8296  0.8465  8.7939  3.6573 11.203  3.4448 -2.408971      5.024168  
1 1 1 20  16 0  o 19.017  1.5361 3.7054  0.4028  3.9605  0.9425  3.5150  0.7033  19.514  2.4150 18.520  1.8988 0.9933205      3.072112  
1 1 1 20  16 1  o 37.154  1.9094 14.633  0.9874  16.018  1.8683  13.081  2.0943  39.238  2.3808 35.070  2.9859 4.167957       3.818827  
1 1 1 20  16 2  o 6.6207  1.3305 0.4602  0.1349  0.5890  0.2516  0.3113  0.2908  7.4472  1.7224 5.7942  2.0283 1.652977       2.660955  
1 1 1 20  16 3  o 7.5082  1.4880 0.5999  0.1617  0.4937  0.4153  0.6677  0.2648  7.0915  2.4294 7.9249  1.7189 -0.8333783     2.976034  
1 1 1 20  16 4  o 8.7340  1.5865 0.7865  0.1899  1.1448  0.4879  0.5581  0.3109  10.237  2.4187 7.2315  2.0536 3.005098       3.172911  
1 1 1 20  16 5  o 16.808  1.2831 2.9557  0.2972  3.8120  0.6107  2.1437  0.5791  19.274  1.5842 14.341  2.0190 4.933672       2.566284  
1 1 1 20  16 6  o 12.755  1.6163 1.8283  0.2675  1.3016  0.6070  2.2434  0.4784  10.748  2.7971 14.762  1.6204 -4.014637      3.232545  
1 1 1 20  16 7  o 17.829  1.4999 3.3206  0.3717  4.2585  0.8629  2.6111  0.6529  19.979  2.1596 15.679  2.0820 4.299807       2.999738  
1 1 1 20  16 8  o 7.3737  1.4329 0.5400  0.1552  0.2334  0.2503  1.0400  0.4082  5.1055  1.8724 9.6419  2.1695 -4.536456      2.865785  
1 1 1 20  16 9  f 12.145  1.8395 1.7339  0.3064  1.9296  0.6359  1.5519  0.5914  12.849  2.5655 11.441  2.6369 1.407624       3.678972  
1 1 1 20  16 10 o 11.107  2.5621 1.7443  0.5046  0.9755  1.0462  2.4604  0.9747  8.9232  3.6619 13.290  3.5843 -4.367313      5.124134  
1 1 1 20  16 11 o 7.1725  1.8500 0.6070  0.2476  0.4779  0.5619  0.7086  0.4427  6.7780  2.7200 7.5671  2.5083 -0.7890234     3.700021  
1 1 1 20  17 0  o 31.901  1.8910 10.745  0.8518  11.309  1.6943  10.175  1.7130  32.799  2.5829 31.003  2.7626 1.796209       3.781946  
1 1 1 20  17 1  f 7.4479  1.3311 0.5970  0.1404  0.6804  0.2520  0.4920  0.3171  8.0257  1.6265 6.8700  2.1076 1.155640       2.662184  
1 1 1 20  17 2  o 23.769  1.4389 5.8329  0.4792  7.1278  1.0262  4.6984  0.8990  26.269  1.9533 21.269  2.1134 4.999174       2.877794  
1 1 1 20  17 3  o 20.259  1.4693 4.2492  0.4188  4.9327  0.8962  3.6494  0.7863  21.790  2.0563 18.728  2.0993 3.062595       2.938597  
1 1 1 20  17 4  o 30.256  1.9967 9.7760  0.8407  11.263  1.9396  8.6383  1.4839  32.095  3.0216 28.417  2.6109 3.678415       3.993397  
1 1 1 20  17 5  o 22.003  1.6601 5.1602  0.5052  4.9292  1.1249  5.3484  0.9170  21.392  2.6293 22.614  2.0276 -1.221825      3.320287  
1 1 1 20  17 6  o 10.229  1.7385 1.1123  0.2311  1.4654  0.6360  0.9108  0.3629  11.324  2.8163 9.1342  2.0389 2.189385       3.476911  
1 1 1 20  17 7  o 17.296  1.4788 3.1782  0.3568  4.0448  0.7807  2.4487  0.6572  19.502  2.0017 15.091  2.1774 4.410229       2.957662  
1 1 1 20  17 8  o 5.9539  1.4787 0.3100  0.1699  0.0053  0.4099  0.5255  0.2900  5.0228  2.1852 6.8850  1.9926 -1.862220      2.957311  
1 1 1 20  17 9  o 6.4595  1.5809 0.4483  0.1761  0.4557  0.3605  0.4413  0.3444  6.5093  2.2603 6.4096  2.2109 0.9975863E-01  3.161833  
1 1 1 20  17 10 o 5.0044  1.4678 0.1495  0.1658  0.1183  0.4065  0.1709  0.2800  5.2021  2.2173 4.8067  1.9238 0.3953557      2.935550  
1 1 1 20  17 11 o 6.0783  1.8424 0.2796  0.2831  0.2576  0.5493  0.3031  0.5841  5.9734  2.5628 6.1832  2.6475 -0.2097583     3.684727  
1 1 1 20  18 0  o 15.447  1.5816 2.4901  0.3357  2.4885  0.7757  2.4913  0.5917  15.354  2.5262 15.540  1.9038 -0.1866608     3.163233  
1 1 1 20  18 1  o 10.735  1.3917 1.1826  0.2034  1.5074  0.4825  0.9458  0.3517  12.062  2.0000 9.4071  1.9356 2.655168       2.783313  
1 1 1 20  18 2  o 34.317  1.9830 12.659  0.9545  14.996  1.9818  10.487  1.8415  37.510  2.6416 31.125  2.9583 6.385326       3.966062  
1 1 1 20  18 3  o 6.7165  1.6687 0.4338  0.1965  0.4379  0.4123  0.4300  0.3756  6.7891  2.4113 6.6439  2.3073 0.1451106      3.337364  
1 1 1 20  18 4  o 7.8560  1.6687 0.6650  0.1996  0.7087  0.4227  0.6259  0.3782  8.0841  2.4240 7.6278  2.2941 0.4562979      3.337492  
1 1 1 20  18 5  o 9.9009  1.5787 1.0631  0.2120  1.2239  0.4919  0.9412  0.3727  10.509  2.3931 9.2928  2.0597 1.216191       3.157449  
1 1 1 20  18 6  o 10.464  1.7155 1.2020  0.2369  1.4126  0.6109  1.0686  0.3868  11.053  2.7673 9.8753  2.0282 1.177714       3.430962  
1 1 1 20  18 7  o 10.646  1.6713 1.2501  0.2313  1.5096  0.6103  1.0917  0.3725  11.329  2.7231 9.9639  1.9383 1.364740       3.342506  
1 1 1 20  18 8  o 10.236  1.8766 1.2519  0.2731  1.3445  0.5785  1.1691  0.5172  10.558  2.7229 9.9136  2.5831 0.6447687      3.753175  
1 1 1 20  18 9  o 9.4853  2.2342 1.1310  0.3365  0.8042  0.5564  1.6309  0.8512  8.1387  2.8099 10.832  3.4743 -2.693228      4.468376  
1 1 1 20  18 10 f 10.387  2.2700 1.5385  0.3797  1.2148  0.8060  1.8267  0.7177  9.1776  3.3604 11.595  3.0528 -2.417933      4.540007  
1 1 1 20  19 0  o 20.624  1.6871 4.4111  0.4825  5.2215  1.1339  3.8109  0.8399  22.166  2.5577 19.083  2.2007 3.082531       3.374185  
1 1 1 20  19 1  o 7.7001  1.5157 0.6396  0.1712  0.6682  0.3445  0.6113  0.3404  7.8611  2.1357 7.5391  2.1512 0.3220568      3.031303  
1 1 1 20  19 2  o 21.748  1.7282 4.9865  0.5216  5.5317  1.2062  4.5713  0.9188  22.660  2.6616 20.835  2.2050 1.825037       3.456317  
1 1 1 20  19 3  o 17.764  1.6029 3.3711  0.3955  3.9219  0.7715  2.7917  0.8116  19.379  1.9905 16.148  2.5130 3.230949       3.205809  
1 1 1 20  19 4  o 15.761  1.3509 2.6603  0.2822  2.9755  0.4921  2.2364  0.6618  17.030  1.4447 14.493  2.2831 2.537768       2.701807  
1 1 1 20  19 5  o 7.8421  1.6218 0.6706  0.1846  0.6714  0.4770  0.6701  0.3012  7.8647  2.6038 7.8195  1.9342 0.4519415E-01  3.243633  
1 1 1 20  19 6  o 11.792  1.6192 1.5566  0.2586  1.5277  0.4831  1.5899  0.5567  11.750  2.1344 11.834  2.4355 -0.8370781E-01 3.238410  
1 1 1 20  19 7  o 18.414  2.1314 4.0361  0.5338  4.3553  1.2042  3.7819  0.9589  18.666  3.3469 18.161  2.6401 0.5049114      4.262836  
1 1 1 20  19 8  o 6.8644  1.4966 0.5316  0.1590  0.5562  0.3390  0.5098  0.2996  6.9991  2.1857 6.7296  2.0451 0.2695384      2.993289  
1 1 1 20  19 9  o 8.0837  2.1452 0.8011  0.3089  0.9220  0.9101  0.7389  0.4675  8.4283  3.4298 7.7391  2.5777 0.6892362      4.290450  
1 1 1 20  19 10 o 6.2384  1.8229 0.3081  0.2378  0.8614  0.6733  0.0060  0.3677  7.8933  3.0297 4.5835  2.0282 3.309793       3.645847  
1 1 1 20  20 0  o 16.931  1.4771 2.9627  0.3491  3.6779  0.7936  2.4011  0.6232  18.718  2.1200 15.145  2.0573 3.572994       2.954148  
1 1 1 20  20 1  o 35.126  2.7836 14.375  1.3693  15.870  3.0450  13.154  2.4881  36.447  4.1773 33.805  3.6802 2.642067       5.567185  
1 1 1 20  20 2  o 24.624  1.8967 6.6577  0.6412  7.7156  1.2134  5.4723  1.3595  27.010  2.2462 22.237  3.0569 4.772993       3.793391  
1 1 1 20  20 3  o 8.7027  1.6732 0.8047  0.2130  1.2402  0.5055  0.4876  0.3680  10.543  2.4430 6.8627  2.2871 3.680104       3.346500  
1 1 1 20  20 4  o 15.107  1.9365 2.5855  0.3863  2.4773  0.9113  2.6652  0.6706  14.419  3.2395 15.795  2.1228 -1.376177      3.873048  
1 1 1 20  20 5  o 24.342  2.2136 6.9338  0.7616  6.9294  1.5502  6.9380  1.4970  24.261  3.1949 24.423  3.0648 -0.1623516     4.427196  
1 1 1 20  20 6  o 14.081  1.3378 2.1281  0.2663  2.1156  0.5412  2.1403  0.5241  14.021  1.9301 14.142  1.8529 -0.1208124     2.675520  
1 1 1 20  20 7  o 7.2844  1.5623 0.5973  0.1697  0.5843  0.2813  0.6171  0.4281  7.2029  1.9178 7.3659  2.4667 -0.1630249     3.124546  
1 1 1 20  20 8  o 6.1687  1.5944 0.3702  0.1799  0.1709  0.5329  0.4719  0.2717  5.8949  2.5266 6.4425  1.9456 -0.5476298     3.188895  
1 1 1 20  20 9  o 6.3699  1.7471 0.4256  0.2245  0.4460  0.4221  0.4025  0.4797  6.3939  2.4148 6.3459  2.5256 0.4806328E-01  3.494286  
1 1 1 20  21 0  o 12.077  1.2229 1.4978  0.2070  1.6905  0.4613  1.3410  0.3755  12.757  1.8079 11.398  1.6472 1.358697       2.445777  
1 1 1 20  21 1  o 8.2902  1.3129 0.7463  0.1783  0.0807  0.3796  1.3359  0.3363  5.1811  2.1724 11.399  1.4750 -6.218355      2.625814  
1 1 1 20  21 2  o 14.428  1.4065 2.1014  0.2748  2.9550  0.7094  1.5618  0.4484  16.653  2.1301 12.203  1.8373 4.449508       2.812996  
1 1 1 20  21 3  o 7.7284  1.6494 0.6088  0.1905  0.3447  0.3095  1.0317  0.4955  5.9426  2.0913 9.5141  2.5511 -3.571444      3.298738  
1 1 1 20  21 4  o 19.180  1.9369 4.1339  0.5191  4.6241  1.1700  3.7430  0.9331  20.040  2.9191 18.320  2.5466 1.720194       3.873776  
1 1 1 20  21 5  f 9.9514  1.4449 1.0978  0.1957  0.9272  0.3613  1.2994  0.4270  9.0963  2.0371 10.806  2.0497 -1.710047      2.889854  
1 1 1 20  21 6  o 11.038  2.0537 1.5148  0.3228  1.4300  0.7488  1.5791  0.5674  10.512  3.2413 11.564  2.5230 -1.052247      4.107441  
1 1 1 20  21 7  o 9.4942  1.5084 1.0393  0.1940  1.0118  0.3410  1.0756  0.4499  9.4932  1.8626 9.4953  2.3732 -0.2131462E-02 3.016861  
1 1 1 20  21 8  o 7.1324  1.8842 0.5894  0.2570  0.5129  0.5611  0.6541  0.4744  6.9177  2.7383 7.3470  2.5888 -0.4293776     3.768326  
1 1 1 20  22 0  o 7.4347  1.3186 0.5826  0.1235  0.5562  0.1839  0.6367  0.3757  7.2584  1.3153 7.6111  2.2857 -0.3526978     2.637159  
1 1 1 20  22 1  o 4.9581  1.2944 0.2022  0.1229  0.1077  0.2480  0.2950  0.2434  4.4629  1.8004 5.4532  1.8601 -0.9902849     2.588740  
1 1 1 20  22 2  o 12.755  1.4114 1.7563  0.2451  2.1902  0.5160  1.3636  0.4670  14.420  1.7892 11.090  2.1834 3.329344       2.822870  
1 1 1 20  22 3  o 9.8545  1.2541 1.0477  0.1701  1.1873  0.3405  0.9084  0.3399  10.643  1.5996 9.0659  1.9319 1.577088       2.508199  
1 1 1 20  22 4  o 6.0240  1.4176 0.3773  0.1427  0.4820  0.2990  0.2817  0.2730  6.6176  2.0499 5.4304  1.9587 1.187182       2.835241  
1 1 1 20  22 5  o 9.3540  1.5258 1.0053  0.1998  1.2490  0.4082  0.7718  0.3912  10.556  2.0059 8.1521  2.2997 2.403788       3.051596  
1 1 1 20  22 6  o 18.363  1.8822 3.9016  0.4728  3.2371  0.7946  4.8777  1.1673  16.789  2.3665 19.937  2.9275 -3.148140      3.764412  
1 1 1 20  22 7  o 10.534  2.4329 1.5755  0.4005  1.1958  0.6684  2.1432  0.9992  9.3568  3.0822 11.712  3.7650 -2.354754      4.865760  
1 1 1 20  22 8  o 10.154  2.5783 1.7366  0.4757  1.6602  1.0415  1.8009  0.8758  9.7337  3.7607 10.574  3.5280 -0.8400955     5.156518  
1 1 1 20  23 0  o 20.529  1.6762 4.6260  0.4854  5.1224  1.0180  4.1735  0.9279  21.589  2.3578 19.468  2.3832 2.120985       3.352383  
1 1 1 20  23 1  o 10.648  1.3922 1.2406  0.1999  1.2851  0.3593  1.1848  0.4505  11.063  1.6240 10.232  2.2617 0.8314734      2.784312  
1 1 1 20  23 2  o 8.6981  1.5223 0.8569  0.1864  0.8734  0.3693  0.8402  0.3766  8.7944  2.1209 8.6019  2.1842 0.1925402      3.044523  
1 1 1 20  23 3  o 17.149  1.8418 3.4297  0.4134  3.6894  0.7323  3.0932  0.9492  18.434  1.9862 15.864  3.1023 2.569522       3.683627  
1 1 1 20  23 4  o 8.0152  1.2161 0.6958  0.1373  0.9686  0.3002  0.4658  0.2531  9.5637  1.5693 6.4667  1.8583 3.097000       2.432270  
1 1 1 20  23 5  o 8.7049  1.6369 0.9067  0.2058  1.0219  0.3519  0.7443  0.4960  9.5196  1.9154 7.8903  2.6550 1.629327       3.273818  
1 1 1 20  23 6  o 11.403  1.9778 1.7177  0.3240  1.3058  0.7158  2.0583  0.5920  9.6816  3.1895 13.124  2.3396 -3.441998      3.955588  
1 1 1 20  23 7  o 9.1786  2.0270 1.1510  0.3000  1.4139  0.5946  0.8833  0.6055  10.258  2.8145 8.0992  2.9177 2.158860       4.053949  
1 1 1 20  24 0  o 11.613  1.5208 1.4978  0.2417  1.4848  0.4466  1.5131  0.5266  11.747  1.9011 11.479  2.3743 0.2676687      3.041621  
1 1 1 20  24 1  o 6.4416  1.4844 0.4408  0.1563  0.5958  0.3427  0.3108  0.2873  7.2624  2.1837 5.6208  2.0113 1.641601       2.968809  
1 1 1 20  24 2  o 11.065  1.7104 1.4320  0.2603  1.4098  0.5241  1.4539  0.5171  10.957  2.4530 11.173  2.3844 -0.2158184     3.420853  
1 1 1 20  24 3  o 12.269  1.4259 1.6421  0.2444  1.4803  0.4384  1.8460  0.5522  11.666  1.8791 12.872  2.1452 -1.205354      2.851774  
1 1 1 20  24 4  o 5.3256  1.2124 0.2814  0.1154  0.0733  0.2482  0.4624  0.2159  4.2202  1.7623 6.4310  1.6655 -2.210751      2.424733  
1 1 1 20  24 5  o 10.764  1.9898 1.3497  0.2605  0.9954  0.3732  2.1692  0.8630  9.2091  2.0760 12.320  3.3953 -3.110600      3.979698  
1 1 1 20  24 6  o 5.9201  1.4225 0.3508  0.1350  0.1612  0.2114  0.6856  0.3733  4.3769  1.6937 7.4634  2.2860 -3.086512      2.845059  
1 1 1 20  25 0  o 11.664  2.0217 1.6854  0.3298  1.7328  0.6096  1.6295  0.7184  12.037  2.6055 11.290  3.0920 0.7474508      4.043417  
1 1 1 20  25 1  o 9.4870  1.6814 1.0628  0.2265  1.2485  0.4659  0.8871  0.4406  10.339  2.3116 8.6351  2.4423 1.703828       3.362753  
1 1 1 20  25 2  o 7.9981  1.5415 0.7398  0.1799  0.5674  0.3314  0.9445  0.3936  7.0190  2.1547 8.9771  2.2050 -1.958042      3.082976  
1 1 1 20  25 3  o 8.3046  1.1966 0.7684  0.1353  0.8753  0.2931  0.6767  0.2512  8.8397  1.7192 7.7696  1.6648 1.070116       2.393159  
1 1 1 20  25 4  o 5.3701  1.2375 0.3151  0.1076  0.3111  0.2313  0.3186  0.2011  5.3683  1.8131 5.3719  1.6846 -0.3602982E-02 2.474906  
1 1 1 20  25 5  o 8.0772  1.5458 0.8101  0.1850  0.9468  0.3259  0.6306  0.4276  9.0264  1.8685 7.1279  2.4632 1.898438       3.091695  
1 1 1 20  26 0  o 5.7350  1.3702 0.3552  0.1301  0.3622  0.3036  0.3500  0.2278  5.8361  2.0695 5.6339  1.7965 0.2022543      2.740474  
1 1 1 20  26 1  o 4.3614  1.1492 0.1549  0.0971  0.0546  0.1787  0.2743  0.2128  3.6221  1.5028 5.1006  1.7390 -1.478496      2.298419  
1 1 1 20  26 2  o 6.3910  1.4741 0.4682  0.1533  0.5187  0.3120  0.4194  0.3015  6.6700  2.0993 6.1120  2.0701 0.5579581      2.948284  
1 1 1 20  26 3  o 9.4929  1.6726 1.0995  0.2286  0.7025  0.4150  1.5861  0.5087  7.5345  2.4269 11.451  2.3022 -3.916798      3.345133  
1 1 1 20  26 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 20  27 0  o 5.6759  1.4945 0.2120  0.1892  0.5210  0.2929  -0.3524 0.5348  6.6691  2.0213 4.6828  2.2020 1.986289       2.989072  
1 1 1 20  27 1  o 7.2940  1.8853 0.5854  0.2494  1.1689  0.6382  0.2109  0.4094  9.1391  3.0117 5.4489  2.2687 3.690225       3.770585  
1 1 1 20  27 2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 21  0  0  o 17.764  2.2154 3.3340  0.7671  3.3340  0.7671  3.3340  0.7671  17.764  2.2154 17.764  2.2154 0.000000       0.000000  
1 1 1 21  0  1  o 71.480  4.0957 53.525  5.8151  53.525  5.8151  53.525  5.8151  71.480  4.0957 71.480  4.0957 0.000000       0.000000  
1 1 1 21  0  2  o 52.675  3.4064 28.903  3.5579  28.903  3.5579  28.903  3.5579  52.675  3.4064 52.675  3.4064 0.000000       0.000000  
1 1 1 21  0  3  o 22.196  2.1953 5.1392  0.9571  5.1392  0.9571  5.1392  0.9571  22.196  2.1953 22.196  2.1953 0.000000       0.000000  
1 1 1 21  0  4  o 43.063  3.0611 19.385  2.6096  19.385  2.6096  19.385  2.6096  43.063  3.0611 43.063  3.0611 0.000000       0.000000  
1 1 1 21  0  5  o 26.184  2.0912 7.0897  1.0814  7.0897  1.0814  7.0897  1.0814  26.184  2.0912 26.184  2.0912 0.000000       0.000000  
1 1 1 21  0  6  o 4.0198  2.2434 0.2294  0.2652  0.2294  0.2652  0.2294  0.2652  4.0198  2.2434 4.0198  2.2434 0.000000       0.000000  
1 1 1 21  0  7  o 11.026  3.3807 1.5635  0.6502  1.5635  0.6502  1.5635  0.6502  11.026  3.3807 11.026  3.3807 0.000000       0.000000  
1 1 1 21  0  8  f 7.9463  3.4656 0.9500  0.5676  0.9500  0.5676  0.9500  0.5676  7.9463  3.4656 7.9463  3.4656 0.000000       0.000000  
1 1 1 21  0  9  o 4.2238  2.4450 0.2453  0.3296  0.2453  0.3296  0.2453  0.3296  4.2238  2.4450 4.2238  2.4450 0.000000       0.000000  
1 1 1 21  0  10 o 16.671  2.3909 3.0188  0.7718  3.0188  0.7718  3.0188  0.7718  16.671  2.3909 16.671  2.3909 0.000000       0.000000  
1 1 1 21  0  11 o 8.5140  2.6294 0.9498  0.3908  0.9498  0.3908  0.9498  0.3908  8.5140  2.6294 8.5140  2.6294 0.000000       0.000000  
1 1 1 21  0  12 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 21  1  0  o 25.488  1.1732 6.5397  0.3934  6.7518  1.0155  6.4057  0.6420  25.759  1.9712 25.217  1.2730 0.5419369      2.346491  
1 1 1 21  1  1  o 40.679  1.7320 17.012  0.9929  17.235  1.9043  16.770  2.0745  41.012  2.3217 40.345  2.5709 0.6669083      3.464065  
1 1 1 21  1  2  f 19.978  1.4716 4.1407  0.4056  3.4799  0.8647  4.7244  0.7639  18.394  2.3504 21.562  1.7714 -3.167791      2.943146  
1 1 1 21  1  3  o 25.196  1.3021 6.4760  0.4637  6.8075  0.9492  6.1595  0.9066  25.827  1.8375 24.565  1.8453 1.262066       2.604169  
1 1 1 21  1  4  o 14.885  1.8881 2.3680  0.3805  2.1784  0.6998  2.5940  0.8337  14.265  2.5446 15.505  2.7902 -1.240564      3.776290  
1 1 1 21  1  5  o 9.7455  1.6502 0.9986  0.2279  0.6078  0.4062  1.4980  0.5192  7.6463  2.3932 11.845  2.2727 -4.198470      3.300397  
1 1 1 21  1  6  o 9.5210  1.5271 0.9508  0.1924  1.1340  0.4885  0.8317  0.3175  10.207  2.4256 8.8353  1.8560 1.371554       3.054190  
1 1 1 21  1  7  o 24.840  1.9612 6.6394  0.6756  6.4525  1.5001  6.7925  1.2293  24.321  3.0840 25.360  2.4238 -1.039612      3.922452  
1 1 1 21  1  8  o 22.766  2.5962 6.1286  0.7746  7.1478  1.4244  4.9138  1.6977  25.655  2.7761 19.878  4.3880 5.776752       5.192428  
1 1 1 21  1  9  o 25.010  2.3928 7.3379  0.8338  6.4628  1.7276  8.1542  1.6117  23.178  3.7268 26.842  3.0021 -3.664276      4.785560  
1 1 1 21  1  10 o 7.1434  1.7631 0.5159  0.2034  0.7482  0.5555  0.3817  0.3209  8.1619  2.8087 6.1250  2.1320 2.036915       3.526269  
1 1 1 21  1  11 o 8.5663  1.6953 0.8683  0.2149  0.9916  0.3537  0.6775  0.5476  9.4000  1.9472 7.7325  2.7757 1.667517       3.390547  
1 1 1 21  1  12 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 21  2  0  o 42.765  2.4858 19.430  1.4488  20.232  2.5555  18.379  3.3452  44.155  2.8938 41.374  4.0427 2.781094       4.971622  
1 1 1 21  2  1  f 15.097  1.5020 2.2562  0.2875  2.6031  0.8179  2.0682  0.4434  15.892  2.5733 14.302  1.5501 1.590361       3.004077  
1 1 1 21  2  2  o 28.431  2.1148 8.4269  0.8026  8.2679  1.3405  8.6642  2.0004  28.338  2.3651 28.523  3.5066 -0.1849518     4.229598  
1 1 1 21  2  3  o 24.017  1.6897 5.9690  0.5735  6.0643  1.1758  5.8782  1.1197  24.190  2.4304 23.844  2.3481 0.3460636      3.379352  
1 1 1 21  2  4  o 10.794  1.6919 1.2336  0.2672  0.6079  0.5043  1.9385  0.5682  7.8580  2.6773 13.729  2.0692 -5.871418      3.383711  
1 1 1 21  2  5  o 13.258  1.4118 1.7869  0.2617  2.0941  0.5920  1.5435  0.4692  14.252  2.0770 12.264  1.9128 1.988303       2.823646  
1 1 1 21  2  6  o 16.128  1.5444 2.6483  0.3372  3.0672  0.8454  2.3703  0.5609  17.077  2.4753 15.179  1.8476 1.898622       3.088803  
1 1 1 21  2  7  o 22.820  1.5636 5.3450  0.4855  6.1798  1.2013  4.7789  0.8147  24.148  2.4873 21.491  1.8954 2.656960       3.127191  
1 1 1 21  2  8  o 6.6715  1.6682 0.4000  0.2061  0.5903  0.3754  0.1684  0.4567  7.4360  2.2956 5.9070  2.4210 1.529071       3.336325  
1 1 1 21  2  9  o 9.8572  2.0313 1.1238  0.3050  1.2983  0.5743  0.9262  0.6504  10.640  2.6947 9.0742  3.0404 1.565981       4.062690  
1 1 1 21  2  10 o 17.610  2.2488 3.7406  0.4811  3.6431  1.3122  3.7971  0.7595  16.457  4.0165 18.763  2.0239 -2.306423      4.497609  
1 1 1 21  2  11 o 17.976  2.8760 0.0000  0.0000  ?       ?       3.8737  1.0340  ?       ?      17.976  2.8760 ?              ?         
1 1 1 21  2  12 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 21  3  0  o 20.395  1.8127 4.3493  0.4988  4.7180  0.8776  3.8639  1.1553  21.520  2.0391 19.270  2.9977 2.249945       3.625470  
1 1 1 21  3  1  o 32.970  1.5905 11.187  0.7262  10.630  1.6136  11.642  1.3205  32.125  2.5114 33.815  1.9525 -1.690372      3.181087  
1 1 1 21  3  2  o 17.802  1.6055 3.2584  0.4033  2.9476  0.7871  3.5852  0.8273  16.919  2.3260 18.685  2.2137 -1.765839      3.211001  
1 1 1 21  3  3  o 39.156  1.5307 15.634  0.8256  16.947  1.9457  14.667  1.4342  40.438  2.4058 37.874  1.8934 2.564640       3.061458  
1 1 1 21  3  4  o 33.336  2.7146 12.406  1.1962  10.912  2.8434  13.492  2.0649  30.923  4.5975 35.749  2.8880 -4.826294      5.429277  
1 1 1 21  3  5  o 11.069  1.6346 1.2548  0.2569  0.5713  0.4427  2.2000  0.6122  7.5385  2.5084 14.600  2.0965 -7.061256      3.269140  
1 1 1 21  3  6  o 6.4247  1.4251 0.3136  0.1762  -0.1529 0.3503  0.7858  0.3545  4.3091  1.9384 8.5403  2.0896 -4.231176      2.850253  
1 1 1 21  3  7  o 5.3560  1.5688 0.1019  0.1950  0.0516  0.4092  0.1476  0.3725  5.2920  2.2389 5.4200  2.1982 -0.1279888     3.137626  
1 1 1 21  3  8  o 15.470  1.7049 2.5316  0.3705  2.8579  0.8142  2.2591  0.6797  16.347  2.4906 14.593  2.3288 1.753373       3.409737  
1 1 1 21  3  9  o 24.623  2.3268 7.0560  0.8068  6.4222  1.6147  7.6891  1.6126  23.334  3.4601 25.912  3.1118 -2.577713      4.653528  
1 1 1 21  3  10 o 10.749  1.7828 1.2787  0.2615  1.9876  0.6566  0.8095  0.4347  13.104  2.5976 8.3936  2.4426 4.710196       3.565622  
1 1 1 21  3  11 o 9.8302  1.7640 1.0602  0.2320  1.7793  0.6440  0.6551  0.3627  12.118  2.7239 7.5426  2.2422 4.575245       3.527994  
1 1 1 21  3  12 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 21  4  0  o 15.336  1.5282 2.3009  0.3124  2.9651  0.8324  1.9019  0.5000  16.986  2.4503 13.686  1.8267 3.300101       3.056302  
1 1 1 21  4  1  o 17.109  1.1326 2.7608  0.2570  4.3989  0.7017  1.8139  0.4056  20.827  1.6846 13.392  1.5144 7.434963       2.265222  
1 1 1 21  4  2  o 30.396  1.6521 9.5829  0.6984  10.126  1.2940  8.9461  1.5175  31.440  2.0579 29.351  2.5850 2.089529       3.304107  
1 1 1 21  4  3  o 32.522  2.0377 11.141  0.9331  11.183  1.7762  11.095  1.9659  32.677  2.7178 32.368  3.0368 0.3090706      4.075354  
1 1 1 21  4  4  o 23.585  1.8547 5.8085  0.5993  5.7367  1.0459  5.9047  1.4033  23.563  2.2194 23.607  2.9722 -0.4321289E-01 3.709401  
1 1 1 21  4  5  o 42.381  2.4421 19.525  1.4607  17.910  2.7901  21.301  3.0655  40.559  3.4396 44.203  3.4676 -3.643982      4.884148  
1 1 1 21  4  6  o 6.5745  1.4591 0.4425  0.1516  0.3602  0.2894  0.5330  0.3184  6.0488  2.0282 7.1003  2.0983 -1.051462      2.918294  
1 1 1 21  4  7  o 11.332  1.7933 1.4145  0.2793  1.4027  0.5255  1.4278  0.5964  11.327  2.3935 11.337  2.6712 -0.1033783E-01 3.586630  
1 1 1 21  4  8  o 11.542  1.7629 1.4448  0.2726  1.7219  0.6527  1.2461  0.4680  12.409  2.7052 10.676  2.2612 1.733239       3.525756  
1 1 1 21  4  9  o 14.997  1.9868 2.5281  0.4002  2.3713  0.6944  2.7413  0.9444  14.789  2.3478 15.204  3.2059 -0.4148283     3.973651  
1 1 1 21  4  10 o 7.9194  1.8962 0.6958  0.2448  0.7722  0.6081  0.6443  0.4097  8.2717  2.9294 7.5671  2.4086 0.7046800      3.792472  
1 1 1 21  4  11 f 6.5018  1.4494 0.4678  0.1501  0.3827  0.2952  0.5560  0.3056  5.9997  2.0482 7.0039  2.0514 -1.004124      2.898804  
1 1 1 21  4  12 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 21  5  0  o 14.286  1.8046 2.1285  0.3503  2.2306  0.7916  2.0475  0.6284  14.430  2.8441 14.141  2.2218 0.2887020      3.609124  
1 1 1 21  5  1  o 11.165  1.4737 1.3303  0.2121  1.4521  0.3563  1.1513  0.5238  11.980  1.4871 10.351  2.5447 1.628819       2.947418  
1 1 1 21  5  2  o 18.604  1.7717 3.6048  0.4634  3.3088  0.9513  3.8860  0.9035  17.810  2.6706 19.398  2.3289 -1.587408      3.543413  
1 1 1 21  5  3  o 7.0129  1.4172 0.5093  0.1533  0.3225  0.3033  0.7002  0.3099  5.9154  2.0714 8.1103  1.9347 -2.194886      2.834396  
1 1 1 21  5  4  o 21.791  1.2677 4.8559  0.3903  5.1079  0.7810  4.6043  0.7801  22.368  1.7459 21.213  1.8386 1.155058       2.535460  
1 1 1 21  5  5  o 16.790  1.4979 2.9179  0.3555  2.9557  0.7037  2.8793  0.7186  16.910  2.0806 16.670  2.1554 0.2395935      2.995776  
1 1 1 21  5  6  o 8.9590  1.9285 0.7732  0.3019  0.1348  0.5825  1.4602  0.6269  6.4354  2.6944 11.483  2.7600 -5.047291      3.857094  
1 1 1 21  5  7  o 13.261  2.2545 1.9538  0.4034  2.4927  1.0064  1.5932  0.6733  14.623  3.4857 11.900  2.8602 2.723300       4.508938  
1 1 1 21  5  8  o 14.942  1.7287 2.5363  0.3265  3.0730  0.5741  1.8287  0.7570  17.252  1.6639 12.632  3.0306 4.620116       3.457338  
1 1 1 21  5  9  o 25.891  2.9985 8.6607  1.0395  10.609  2.0672  6.6895  2.0910  29.899  3.4569 21.883  4.9005 8.016666       5.997036  
1 1 1 21  5  10 o 10.831  1.9357 1.4002  0.2944  1.4319  0.5291  1.3605  0.6636  11.133  2.4430 10.530  3.0033 0.6025801      3.871454  
1 1 1 21  5  11 o 6.4078  1.9070 0.0000  0.0000  ?       ?       0.4585  0.2623  ?       ?      6.4078  1.9070 ?              ?         
1 1 1 21  5  12 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 21  6  0  o 25.513  1.5742 6.7847  0.5330  7.2551  0.9097  6.1191  1.2871  26.733  1.7015 24.294  2.6491 2.439363       3.148473  
1 1 1 21  6  1  o 18.409  1.5656 3.4803  0.4017  3.5337  0.8940  3.4367  0.7294  18.488  2.4178 18.330  1.9896 0.1585560      3.131147  
1 1 1 21  6  2  o 24.934  1.5353 6.4113  0.5394  6.6291  1.0423  6.1777  1.1178  25.412  2.0508 24.455  2.2853 0.9567165      3.070562  
1 1 1 21  6  3  o 28.654  1.7507 8.8655  0.6329  9.9301  1.0452  7.2313  1.6044  31.223  1.6737 26.085  3.0755 5.138355       3.501402  
1 1 1 21  6  4  o 24.957  1.6994 6.5216  0.5659  6.7038  0.9595  6.2595  1.3797  25.576  1.8757 24.339  2.8344 1.237608       3.398885  
1 1 1 21  6  5  o 27.675  2.1850 8.3797  0.8306  9.9620  1.5984  6.6678  1.7293  30.731  2.6006 24.620  3.5120 6.111107       4.369998  
1 1 1 21  6  6  o 24.945  2.3089 6.9350  0.7733  7.6090  1.3694  6.0604  1.7768  26.792  2.5556 23.097  3.8462 3.694414       4.617838  
1 1 1 21  6  7  o 17.209  1.8081 3.2099  0.4034  5.1593  0.9227  1.6957  0.7167  22.194  2.0788 12.224  2.9591 9.970193       3.616274  
1 1 1 21  6  8  o 8.9424  1.8477 0.8901  0.2529  1.0446  0.4416  0.6831  0.5915  9.7213  2.3038 8.1635  2.8894 1.557771       3.695433  
1 1 1 21  6  9  o 9.5508  1.5043 1.0107  0.1973  1.0431  0.4226  0.9823  0.3701  9.6589  2.2311 9.4428  2.0185 0.2161074      3.008665  
1 1 1 21  6  10 o 7.4625  1.7771 0.5771  0.2048  0.9343  0.5723  0.3781  0.3189  8.8538  2.8496 6.0712  2.1242 2.782569       3.554274  
1 1 1 21  6  11 o 12.242  3.1468 0.0000  0.0000  ?       ?       1.9525  0.7746  ?       ?      12.242  3.1468 ?              ?         
1 1 1 21  6  12 o 12.490  3.5615 0.0000  0.0000  ?       ?       2.3515  0.9333  ?       ?      12.490  3.5615 ?              ?         
1 1 1 21  7  0  o 20.732  1.7420 4.5664  0.4861  5.3340  0.8855  3.6321  1.0779  22.850  1.9377 18.614  2.8954 4.235815       3.483948  
1 1 1 21  7  1  o 26.816  1.7645 7.4644  0.6689  7.7455  1.3630  7.1934  1.3136  27.311  2.4953 26.320  2.4954 0.9915390      3.528976  
1 1 1 21  7  2  o 30.194  1.9354 9.5843  0.8230  10.456  1.6366  8.7019  1.6557  31.655  2.5851 28.733  2.8812 2.922464       3.870892  
1 1 1 21  7  3  o 5.2154  1.2823 0.2405  0.1133  0.3506  0.2713  0.1616  0.1946  5.9604  1.9636 4.4703  1.6496 1.490090       2.564553  
1 1 1 21  7  4  o 9.6653  1.7297 0.9429  0.2314  1.5700  0.6026  0.5518  0.3758  12.026  2.5798 7.3050  2.3049 4.720580       3.459445  
1 1 1 21  7  5  o 16.414  1.5470 2.7471  0.3525  3.4980  0.8256  2.1875  0.6152  18.312  2.2543 14.516  2.1191 3.795628       3.093974  
1 1 1 21  7  6  o 10.483  1.5754 1.1485  0.2364  1.9272  0.5441  0.5504  0.4179  13.626  1.9967 7.3404  2.4373 6.285803       3.150711  
1 1 1 21  7  7  o 13.664  1.4105 1.9367  0.2640  2.0438  0.6260  1.8586  0.4565  13.909  2.2504 13.418  1.7010 0.4908075      2.820980  
1 1 1 21  7  8  o 21.026  3.0160 5.5778  0.8558  5.2104  1.5430  6.0354  1.9216  20.627  3.8826 21.425  4.6164 -0.7974548     6.032062  
1 1 1 21  7  9  o 17.889  1.8745 3.6471  0.4466  3.9327  0.8129  3.2990  0.9910  19.095  2.1285 16.683  3.0863 2.412403       3.749101  
1 1 1 21  7  10 o 7.6906  1.3987 0.6397  0.1603  1.0592  0.3674  0.3148  0.2845  9.7498  1.9529 5.6314  2.0029 4.118361       2.797402  
1 1 1 21  7  11 o 6.2506  2.3146 0.0000  0.0000  ?       ?       0.4045  0.3838  ?       ?      6.2506  2.3146 ?              ?         
1 1 1 21  7  12 o 8.7429  2.9017 0.0000  0.0000  ?       ?       1.0444  0.5924  ?       ?      8.7429  2.9017 ?              ?         
1 1 1 21  8  0  o 32.623  2.1802 11.531  0.9639  13.691  1.7989  9.0377  2.0764  36.317  2.4767 28.929  3.5887 7.387379       4.360412  
1 1 1 21  8  1  o 8.2411  1.3583 0.7236  0.1577  0.5486  0.3604  0.8596  0.2803  7.2792  2.2495 9.2031  1.5231 -1.923900      2.716619  
1 1 1 21  8  2  o 28.618  2.1647 8.9646  0.7952  9.9987  1.3372  7.4476  1.9617  31.146  2.1467 26.090  3.7596 5.056547       4.329309  
1 1 1 21  8  3  o 28.814  1.7351 8.6973  0.7003  10.053  1.4034  7.3469  1.3977  31.159  2.2520 26.468  2.6403 4.691469       3.470267  
1 1 1 21  8  4  f 8.2382  1.6388 0.7153  0.1901  0.7019  0.3078  0.7371  0.4973  8.1036  1.9251 8.3729  2.6527 -0.2693691     3.277654  
1 1 1 21  8  5  o 22.862  2.4838 6.0008  0.7293  6.8657  1.2911  4.8780  1.6761  25.487  2.5328 20.238  4.2735 5.248276       4.967667  
1 1 1 21  8  6  o 9.9820  1.7421 1.0969  0.2450  1.0021  0.4873  1.1927  0.4926  9.5353  2.5177 10.429  2.4084 -0.8934593     3.484146  
1 1 1 21  8  7  o 22.195  1.7708 5.3708  0.5367  6.3568  1.0160  4.2667  1.1378  24.632  2.0623 19.758  2.8793 4.874254       3.541694  
1 1 1 21  8  8  o 5.0577  1.4704 0.1097  0.1704  0.0217  0.3629  0.1875  0.3212  4.8631  2.0847 5.2523  2.0742 -0.3892760     2.940805  
1 1 1 21  8  9  o 6.0183  1.3571 0.3592  0.1436  0.5669  0.2628  0.1092  0.3165  7.1737  1.8264 4.8629  2.0078 2.310822       2.714178  
1 1 1 21  8  10 o 6.4298  1.4318 0.3890  0.1587  0.0670  0.2773  0.8199  0.3710  4.4173  1.8547 8.4424  2.1818 -4.025178      2.863599  
1 1 1 21  8  11 o 7.3603  2.6752 0.0000  0.0000  ?       ?       0.6387  0.5100  ?       ?      7.3603  2.6752 ?              ?         
1 1 1 21  8  12 o 6.9278  1.9524 0.5590  0.2782  0.6218  0.6987  0.5175  0.4622  7.2197  2.9821 6.6358  2.5207 0.5839472      3.904763  
1 1 1 21  9  0  f 7.4564  1.5774 0.5751  0.1778  0.6926  0.3964  0.4795  0.3224  8.0810  2.3264 6.8317  2.1308 1.249325       3.154755  
1 1 1 21  9  1  o 20.128  2.0422 4.2640  0.5787  4.5007  1.2415  4.0573  1.0839  20.603  3.0129 19.653  2.7576 0.9502544      4.084336  
1 1 1 21  9  2  o 28.635  1.9469 8.6837  0.7517  9.0048  1.2997  8.2434  1.7825  29.522  2.2013 27.748  3.2119 1.774277       3.893853  
1 1 1 21  9  3  o 18.074  1.3524 3.3912  0.3400  3.9357  0.6628  2.8177  0.6981  19.633  1.6880 16.515  2.1135 3.117340       2.704795  
1 1 1 21  9  4  o 26.343  2.2910 7.5655  0.8486  8.5004  1.7084  6.6430  1.6860  28.091  3.0409 24.596  3.4274 3.495197       4.581936  
1 1 1 21  9  5  o 7.9618  1.6776 0.6780  0.2034  0.7360  0.3759  0.6097  0.4432  8.2493  2.2264 7.6743  2.5099 0.5749421      3.355111  
1 1 1 21  9  6  o 8.8757  1.6756 0.8641  0.2142  0.8099  0.4154  0.9216  0.4421  8.5996  2.3494 9.1518  2.3897 -0.5522442     3.351189  
1 1 1 21  9  7  o 6.7669  1.7147 0.4320  0.2077  0.3786  0.4701  0.4742  0.3722  6.7054  2.5437 6.8285  2.3000 -0.1231022     3.429348  
1 1 1 21  9  8  o 5.6609  1.4496 0.2730  0.1517  0.4606  0.3390  0.1210  0.2747  6.6297  2.1952 4.6922  1.8939 1.937481       2.899290  
1 1 1 21  9  9  o 7.6498  1.6022 0.6428  0.1749  0.5983  0.2770  0.7191  0.4742  7.3443  1.8782 7.9552  2.5961 -0.6108141     3.204318  
1 1 1 21  9  10 o 7.1427  1.6571 0.5039  0.1618  0.9410  0.5457  0.3198  0.2299  8.7908  2.7779 5.4946  1.8077 3.296162       3.314297  
1 1 1 21  9  11 o 8.0368  3.0241 0.0000  0.0000  ?       ?       0.8190  0.6603  ?       ?      8.0368  3.0241 ?              ?         
1 1 1 21  10 0  o 15.988  1.4804 2.2974  0.2877  3.9467  0.9592  1.5908  0.4110  19.475  2.4626 12.500  1.6439 6.975117       2.960855  
1 1 1 21  10 1  o 7.0469  1.5912 0.4797  0.1777  0.2978  0.3059  0.7320  0.4242  5.7961  2.0753 8.2977  2.4126 -2.501580      3.182370  
1 1 1 21  10 2  o 36.489  2.6630 15.020  1.2846  17.043  2.2661  12.373  2.9661  40.143  2.8225 32.836  4.5165 7.307148       5.325931  
1 1 1 21  10 3  o 19.297  1.4482 3.7559  0.3866  4.8942  0.9195  2.9300  0.6671  21.739  2.1149 16.856  1.9789 4.882349       2.896316  
1 1 1 21  10 4  o 11.864  1.6710 1.5194  0.2700  1.4206  0.5158  1.6280  0.5666  11.461  2.3315 12.268  2.3945 -0.8076782     3.342068  
1 1 1 21  10 5  f 26.054  2.6461 7.8743  0.8929  8.6006  1.5708  6.9178  2.0689  28.276  2.7775 23.833  4.5047 4.443913       5.292143  
1 1 1 21  10 6  o 11.895  1.6033 1.5410  0.2614  2.2163  0.5532  0.9360  0.4955  14.598  1.8947 9.1915  2.5869 5.406545       3.206515  
1 1 1 21  10 7  o 4.9642  1.4546 0.0874  0.1660  0.1841  0.3657  0.0071  0.3040  5.4822  2.1968 4.4463  1.9072 1.035907       2.909163  
1 1 1 21  10 8  o 8.0518  1.8328 0.6766  0.2068  0.6360  0.2951  0.7717  0.6916  7.6001  1.9355 8.5035  3.1129 -0.9034033     3.665519  
1 1 1 21  10 9  o 5.3128  1.4974 0.1663  0.1739  -0.0430 0.4331  0.3067  0.2906  5.0038  2.2093 5.6218  2.0217 -0.6180420     2.994711  
1 1 1 21  10 10 o 8.6515  2.4502 0.0000  0.0000  ?       ?       0.8927  0.4432  ?       ?      8.6515  2.4502 ?              ?         
1 1 1 21  10 11 o 10.378  3.5168 0.0000  0.0000  ?       ?       1.6210  0.8702  ?       ?      10.378  3.5168 ?              ?         
1 1 1 21  11 0  o 21.809  1.5567 4.9252  0.4781  5.1141  0.9232  4.7223  0.9917  22.284  2.0715 21.333  2.3243 0.9506264      3.113436  
1 1 1 21  11 1  o 26.027  1.9911 7.3639  0.6695  8.1640  1.1294  6.1992  1.6439  28.164  2.0051 23.891  3.4405 4.273092       3.982143  
1 1 1 21  11 2  o 19.806  1.7140 4.1045  0.4799  4.1952  0.9548  4.0128  0.9649  20.041  2.3820 19.571  2.4651 0.4700336      3.427969  
1 1 1 21  11 3  o 8.0692  1.3534 0.6592  0.1689  1.1615  0.3703  0.2377  0.3107  10.639  1.7401 5.4988  2.0733 5.140637       2.706712  
1 1 1 21  11 4  o 14.439  1.5803 2.2502  0.3021  1.8919  0.6663  2.5474  0.5527  13.142  2.6280 15.736  1.7561 -2.594254      3.160685  
1 1 1 21  11 5  o 30.938  2.4813 10.850  1.0615  11.051  1.9224  10.602  2.3703  31.717  3.0306 30.159  3.9296 1.558069       4.962523  
1 1 1 21  11 6  o 7.4311  1.6024 0.5723  0.1756  0.4658  0.2893  0.7366  0.4468  6.6330  2.0088 8.2292  2.4971 -1.596157      3.204841  
1 1 1 21  11 7  o 8.7011  2.2803 0.7540  0.3841  1.0117  0.7009  0.4416  0.8497  9.4192  3.1562 7.9829  3.2920 1.436283       4.560627  
1 1 1 21  11 8  o 6.1301  1.5779 0.3207  0.1633  0.1521  0.2527  0.6288  0.4618  4.6834  1.8428 7.5769  2.5619 -2.893459      3.155772  
1 1 1 21  11 9  o 18.674  2.5852 4.5527  0.6428  4.5076  1.1113  4.6145  1.5246  19.524  2.8458 17.823  4.3166 1.701702       5.170303  
1 1 1 21  11 10 o 9.4970  2.9892 0.0000  0.0000  ?       ?       1.1728  0.6325  ?       ?      9.4970  2.9892 ?              ?         
1 1 1 21  11 11 o 6.9048  1.7337 0.5090  0.2093  0.9786  0.5341  0.2064  0.3441  8.6144  2.7510 5.1951  2.1107 3.419287       3.467380  
1 1 1 21  12 0  o 17.236  1.5394 2.9001  0.3547  4.2458  0.9523  2.1013  0.5653  20.186  2.3589 14.287  1.9786 5.899593       3.078811  
1 1 1 21  12 1  o 17.971  1.3339 3.3503  0.3343  3.7845  0.6462  2.8849  0.6924  19.239  1.6793 16.702  2.0729 2.537157       2.667754  
1 1 1 21  12 2  o 23.232  2.0189 5.8106  0.6545  6.8384  1.3105  4.7850  1.3076  25.440  2.5756 21.024  3.1098 4.415945       4.037886  
1 1 1 21  12 3  o 6.4563  1.6672 0.3574  0.2005  0.4610  0.3554  0.2234  0.4598  6.7662  2.2477 6.1463  2.4630 0.6199188      3.334423  
1 1 1 21  12 4  o 10.236  1.7950 1.1229  0.2399  1.0386  0.3757  1.2719  0.6641  9.8393  1.9787 10.632  2.9954 -0.7929487     3.589951  
1 1 1 21  12 5  o 11.942  1.7917 1.5824  0.2915  1.4886  0.6303  1.6630  0.5421  11.507  2.7684 12.376  2.2753 -0.8694906     3.583436  
1 1 1 21  12 6  f 20.410  3.0313 5.2673  0.8530  5.8185  1.5806  4.6211  1.8528  22.390  3.5297 18.430  4.9290 3.959940       6.062525  
1 1 1 21  12 7  o 17.679  3.1770 4.2506  0.7836  4.2582  1.8660  4.2452  1.3510  16.925  5.0966 18.433  3.7944 -1.508299      6.353928  
1 1 1 21  12 8  o 10.714  1.8478 1.3795  0.2799  1.6371  0.4539  0.9650  0.7303  12.387  1.8320 9.0416  3.2095 3.345233       3.695548  
1 1 1 21  12 9  f 10.248  2.2062 0.0000  0.0000  ?       ?       1.2076  0.4392  ?       ?      10.248  2.2062 ?              ?         
1 1 1 21  12 10 o 9.1648  3.1694 0.0000  0.0000  ?       ?       1.1498  0.7081  ?       ?      9.1648  3.1694 ?              ?         
1 1 1 21  12 11 o 6.7173  1.6842 0.5433  0.1980  0.6493  0.4505  0.4601  0.3532  7.1616  2.5230 6.2730  2.2316 0.8886304      3.368360  
1 1 1 21  13 0  o 11.064  1.3788 1.2639  0.1950  1.3806  0.5119  1.1921  0.3149  11.304  2.3428 10.824  1.4547 0.4809713      2.757643  
1 1 1 21  13 1  o 20.132  1.3827 4.1561  0.3906  4.9734  0.8553  3.4690  0.7189  21.942  1.9489 18.321  1.9620 3.620600       2.765443  
1 1 1 21  13 2  o 25.836  1.5506 6.9890  0.5626  7.3650  1.0780  6.5787  1.1766  26.646  2.0228 25.027  2.3507 1.619612       3.101175  
1 1 1 21  13 3  o 9.2764  1.6179 0.9201  0.2074  1.1469  0.4860  0.7512  0.3619  10.229  2.4122 8.3237  2.1568 1.905555       3.235794  
1 1 1 21  13 4  o 11.176  2.0622 1.3438  0.3129  0.9961  0.5041  1.9129  0.8252  9.4722  2.5884 12.879  3.2110 -3.406806      4.124343  
1 1 1 21  13 5  o 30.295  3.5731 12.006  1.4416  13.849  2.7327  9.9475  3.0510  34.187  3.9968 26.404  5.9240 7.782379       7.146175  
1 1 1 21  13 6  o 26.242  2.9711 8.7937  0.9974  9.6915  1.7482  7.6013  2.3222  29.261  2.9873 23.222  5.1367 6.038958       5.942207  
1 1 1 21  13 7  o 11.190  2.0859 1.4966  0.3343  1.5232  0.6263  1.4662  0.7170  11.388  2.7721 10.991  3.1175 0.3972921      4.171758  
1 1 1 21  13 8  o 6.9544  1.7203 0.5046  0.2148  0.6877  0.4211  0.3139  0.4387  7.7486  2.4390 6.1602  2.4267 1.588383       3.440587  
1 1 1 21  13 9  o 13.795  2.9908 0.0000  0.0000  ?       ?       2.3914  0.8020  ?       ?      13.795  2.9908 ?              ?         
1 1 1 21  13 10 o 4.3660  1.9102 0.0000  0.0000  ?       ?       0.0064  0.3168  ?       ?      4.3660  1.9102 ?              ?         
1 1 1 21  14 0  o 17.863  1.9368 3.5100  0.4503  5.3721  0.9771  1.9186  0.8351  22.710  2.1513 13.015  3.2213 9.695120       3.873641  
1 1 1 21  14 1  o 10.304  1.6897 1.1585  0.2418  1.2651  0.4954  1.0570  0.4723  10.779  2.3626 9.8300  2.4164 0.9487782      3.379488  
1 1 1 21  14 2  o 9.4092  1.8388 0.9515  0.2444  1.1633  0.6016  0.8066  0.4117  10.215  2.8423 8.6039  2.3335 1.610770       3.677500  
1 1 1 21  14 3  o 12.853  1.5333 1.7658  0.2630  1.7262  0.6069  1.7960  0.4640  12.527  2.5111 13.180  1.7604 -0.6531744     3.066685  
1 1 1 21  14 4  o 15.998  1.3109 2.5424  0.2718  3.1864  0.7600  2.1839  0.4232  17.389  2.1854 14.607  1.4485 2.782697       2.621855  
1 1 1 21  14 5  o 28.690  3.8886 11.684  1.4965  12.195  2.6875  11.042  3.3770  31.181  4.3095 26.198  6.4741 4.983219       7.777212  
1 1 1 21  14 6  f 6.6766  1.6194 0.3856  0.1904  0.0832  0.3224  0.8216  0.4649  4.8235  2.0111 8.5296  2.5388 -3.706052      3.238881  
1 1 1 21  14 7  o 6.2207  1.6256 0.3375  0.1992  0.5428  0.3803  0.1117  0.4182  7.0437  2.3249 5.3978  2.2726 1.645893       3.251154  
1 1 1 21  14 8  o 11.567  2.0441 1.6534  0.3341  1.7716  0.6751  1.5377  0.6614  12.019  2.8484 11.115  2.9326 0.9039135      4.088248  
1 1 1 21  14 9  o 9.2387  2.8690 0.0000  0.0000  ?       ?       1.1022  0.5852  ?       ?      9.2387  2.8690 ?              ?         
1 1 1 21  14 10 f 6.6352  1.8226 0.4258  0.2214  0.1620  0.3381  0.9262  0.6413  4.9981  2.0701 8.2723  3.0004 -3.274213      3.645277  
1 1 1 21  15 0  o 29.619  2.1028 9.5179  0.8785  9.8091  1.8475  9.2539  1.6748  29.963  3.0829 29.275  2.8605 0.6872673      4.205566  
1 1 1 21  15 1  o 22.283  1.4433 5.1626  0.4533  5.5690  0.9669  4.8039  0.8534  23.081  2.0947 21.484  1.9862 1.596939       2.886598  
1 1 1 21  15 2  o 17.248  2.0776 3.3895  0.4247  2.9585  1.1676  3.6360  0.6676  15.752  3.7542 18.743  1.7809 -2.990421      4.155204  
1 1 1 21  15 3  o 11.341  1.7710 1.3727  0.2705  1.9452  0.6630  0.9781  0.4570  13.271  2.5901 9.4102  2.4159 3.861051       3.541932  
1 1 1 21  15 4  o 16.891  1.4101 3.0522  0.3234  3.4183  0.5859  2.6011  0.7220  18.185  1.6109 15.596  2.3148 2.589698       2.820192  
1 1 1 21  15 5  o 8.5643  1.6966 0.7921  0.2148  1.1852  0.5052  0.5012  0.3738  10.224  2.4901 6.9048  2.3049 3.319079       3.393120  
1 1 1 21  15 6  o 22.593  1.8597 5.5905  0.5628  6.7439  1.4510  4.8597  0.9194  24.038  3.0182 21.147  2.1737 2.890966       3.719496  
1 1 1 21  15 7  o 9.0988  1.7862 0.9673  0.2517  1.3748  0.5097  0.5697  0.4972  10.895  2.4039 7.3029  2.6427 3.591839       3.572494  
1 1 1 21  15 8  o 8.2159  2.5396 0.0000  0.0000  ?       ?       0.8053  0.4593  ?       ?      8.2159  2.5396 ?              ?         
1 1 1 21  15 9  o 6.2270  2.3546 0.0000  0.0000  ?       ?       0.4055  0.4017  ?       ?      6.2270  2.3546 ?              ?         
1 1 1 21  15 10 o 5.6507  1.6614 0.2670  0.2185  0.2624  0.4149  0.2722  0.4614  5.5671  2.2988 5.7343  2.3993 -0.1671877     3.322824  
1 1 1 21  16 0  o 5.8072  1.4506 0.3097  0.1425  0.3710  0.3596  0.2695  0.2362  6.3032  2.2506 5.3113  1.8310 0.9919634      2.901280  
1 1 1 21  16 1  o 37.556  2.8290 16.404  1.4798  19.293  3.4090  14.188  2.6147  40.067  4.2541 35.046  3.7304 5.021629       5.658072  
1 1 1 21  16 2  o 6.0638  1.4054 0.3274  0.1330  0.6327  0.3645  0.1520  0.2095  7.6522  2.2400 4.4755  1.6979 3.176658       2.810803  
1 1 1 21  16 3  o 22.205  1.5135 5.0407  0.4495  6.2852  1.1777  4.2723  0.7271  24.159  2.4373 20.252  1.7952 3.907444       3.027041  
1 1 1 21  16 4  o 4.5728  1.2579 0.1474  0.1169  0.1567  0.2372  0.1384  0.2305  4.6405  1.7944 4.5052  1.7634 0.1353197      2.515802  
1 1 1 21  16 5  o 4.9704  1.4731 0.0991  0.1587  0.0544  0.4557  0.1230  0.2436  5.4448  2.3352 4.4959  1.7964 0.9488816      2.946217  
1 1 1 21  16 6  o 8.6821  1.7299 0.8489  0.2211  1.1977  0.5134  0.5850  0.3885  10.113  2.5399 7.2511  2.3493 2.862026       3.459776  
1 1 1 21  16 7  o 10.107  1.9343 1.2138  0.2712  1.4741  0.6900  1.0453  0.4467  10.775  3.0589 9.4389  2.3683 1.336365       3.868544  
1 1 1 21  16 8  o 12.888  3.5588 0.0000  0.0000  ?       ?       2.3739  0.9470  ?       ?      12.888  3.5588 ?              ?         
1 1 1 21  16 9  o 9.6547  2.6183 0.0000  0.0000  ?       ?       1.1972  0.5183  ?       ?      9.6547  2.6183 ?              ?         
1 1 1 21  17 0  o 21.682  1.7376 5.0152  0.5319  4.6050  1.0242  5.4584  1.1066  20.755  2.4674 22.609  2.4472 -1.853422      3.475190  
1 1 1 21  17 1  o 6.5206  1.7413 0.3116  0.1989  0.6856  0.5806  0.1168  0.3024  8.1688  2.8656 4.8725  1.9790 3.296274       3.482543  
1 1 1 21  17 2  o 18.952  1.4251 3.7850  0.3795  4.4633  0.7985  3.1706  0.7232  20.606  1.9375 17.299  2.0904 3.307467       2.850238  
1 1 1 21  17 3  o 22.771  1.6883 5.6467  0.5406  5.9809  1.0477  5.2905  1.1167  23.591  2.2205 21.951  2.5437 1.640182       3.376589  
1 1 1 21  17 4  o 24.122  2.9196 7.5013  0.9753  8.1293  2.0676  6.9406  1.8460  25.147  4.1110 23.098  4.1467 2.049160       5.839137  
1 1 1 21  17 5  o 5.1076  1.4246 0.1882  0.1361  0.2501  0.3954  0.1557  0.2075  5.7836  2.2958 4.4315  1.6875 1.352122       2.849265  
1 1 1 21  17 6  o 8.4973  1.7368 0.8192  0.2260  1.2370  0.5133  0.4906  0.4036  10.222  2.5228 6.7722  2.3879 3.450114       3.473682  
1 1 1 21  17 7  o 14.111  4.4546 0.0000  0.0000  ?       ?       3.2485  1.4034  ?       ?      14.111  4.4546 ?              ?         
1 1 1 21  17 8  o 8.4301  2.6222 0.0000  0.0000  ?       ?       0.9000  0.4886  ?       ?      8.4301  2.6222 ?              ?         
1 1 1 21  17 9  o 7.2970  1.8837 0.6838  0.2491  0.5774  0.4434  0.8203  0.5687  6.8330  2.4933 7.7610  2.8244 -0.9279752     3.767451  
1 1 1 21  18 0  o 26.014  1.8203 7.3428  0.6658  8.5279  1.4433  6.3280  1.2360  27.944  2.5826 24.084  2.5660 3.859686       3.640633  
1 1 1 21  18 1  o 23.562  1.9622 6.1128  0.6405  6.8373  1.4895  5.5662  1.1238  24.537  3.0352 22.587  2.4877 1.950926       3.924394  
1 1 1 21  18 2  o 11.548  1.7212 1.5051  0.2720  1.6357  0.5271  1.3658  0.5620  12.165  2.2513 10.931  2.6042 1.234847       3.442400  
1 1 1 21  18 3  o 7.1505  1.7934 0.4766  0.1996  0.8551  0.6129  0.2938  0.2960  8.6853  2.9515 5.6157  2.0383 3.069604       3.586881  
1 1 1 21  18 4  o 12.679  1.6168 1.7841  0.2830  2.0484  0.6100  1.5553  0.5279  13.657  2.2334 11.702  2.3385 1.955077       3.233650  
1 1 1 21  18 5  o 9.6367  1.7365 1.0712  0.2322  1.2708  0.5486  0.9247  0.4027  10.312  2.6467 8.9615  2.2485 1.350386       3.472914  
1 1 1 21  18 6  o 7.6513  1.5601 0.6313  0.1579  0.8608  0.4845  0.5203  0.2343  8.4645  2.6068 6.8381  1.7147 1.626424       3.120158  
1 1 1 21  18 7  o 5.2794  2.2290 0.0000  0.0000  ?       ?       0.1443  0.4042  ?       ?      5.2794  2.2290 ?              ?         
1 1 1 21  18 8  o 5.9537  2.6846 0.0000  0.0000  ?       ?       0.0490  0.6758  ?       ?      5.9537  2.6846 ?              ?         
1 1 1 21  19 0  o 13.442  1.4947 1.9659  0.2736  2.1242  0.5204  1.7905  0.5767  14.205  1.8316 12.678  2.3625 1.526961       2.989314  
1 1 1 21  19 1  o 14.322  1.4584 2.2405  0.2824  1.8529  0.5801  2.6080  0.5502  12.888  2.3365 15.756  1.7461 -2.868188      2.916886  
1 1 1 21  19 2  o 18.842  1.7584 3.9497  0.4611  4.9751  0.9756  3.0308  0.8743  21.308  2.2894 16.376  2.6694 4.932287       3.516707  
1 1 1 21  19 3  o 5.5356  1.4262 0.2871  0.1425  0.2917  0.3331  0.2837  0.2490  5.7100  2.1479 5.3612  1.8770 0.3488164      2.852486  
1 1 1 21  19 4  o 7.8523  1.5341 0.6740  0.1688  0.9354  0.4320  0.5063  0.2770  8.9632  2.3722 6.7414  1.9458 2.221735       3.068156  
1 1 1 21  19 5  o 8.8400  1.7437 0.9082  0.2252  1.2312  0.5188  0.6606  0.3978  10.128  2.5589 7.5519  2.3693 2.576283       3.487382  
1 1 1 21  19 6  o 7.7668  2.3533 0.0000  0.0000  ?       ?       0.7230  0.3970  ?       ?      7.7668  2.3533 ?              ?         
1 1 1 21  19 7  o 6.8100  2.4122 0.0000  0.0000  ?       ?       0.5412  0.4123  ?       ?      6.8100  2.4122 ?              ?         
1 1 1 21  20 0  o 12.312  1.4399 1.7204  0.2316  2.4122  0.4611  1.0219  0.4654  15.207  1.5160 9.4178  2.4486 5.788882       2.879872  
1 1 1 21  20 1  o 23.270  2.2913 6.5006  0.7407  6.8784  1.6718  6.2000  1.3301  23.456  3.5637 23.084  2.8810 0.3721962      4.582546  
1 1 1 21  20 2  o 18.664  2.0987 4.0823  0.5344  5.2323  1.2214  3.1879  0.9500  21.108  2.8934 16.221  3.0407 4.886578       4.197323  
1 1 1 21  20 3  o 6.3822  1.3857 0.4449  0.1363  0.5313  0.2981  0.3722  0.2512  6.8854  2.0291 5.8791  1.8877 1.006299       2.771390  
1 1 1 21  20 4  o 12.566  2.0085 1.8837  0.3272  2.2580  0.8721  1.6590  0.5237  13.123  3.3190 12.010  2.2630 1.112591       4.017084  
1 1 1 21  20 5  o 12.851  5.0197 0.0000  0.0000  ?       ?       3.5037  1.8661  ?       ?      12.851  5.0197 ?              ?         
1 1 1 21  20 6  o 9.6477  2.7283 0.0000  0.0000  ?       ?       1.2036  0.5499  ?       ?      9.6477  2.7283 ?              ?         
1 1 1 21  20 7  o 5.1230  1.8786 0.0000  0.0000  ?       ?       0.2715  0.2520  ?       ?      5.1230  1.8786 ?              ?         
1 1 1 21  21 0  o 4.9617  1.3529 0.1906  0.1358  0.1246  0.2878  0.2497  0.2573  4.7334  1.9278 5.1900  1.8987 -0.4566650     2.705844  
1 1 1 21  21 1  o 8.3152  1.5963 0.7463  0.1895  1.2343  0.4863  0.4346  0.3106  10.290  2.4039 6.3407  2.1010 3.948997       3.192664  
1 1 1 21  21 2  f 17.205  2.1751 3.5889  0.4795  3.9516  1.2352  3.3587  0.7838  17.110  3.7137 17.300  2.2654 -0.1906357     4.350155  
1 1 1 21  21 3  o 12.159  1.4769 1.6216  0.2445  2.0723  0.5785  1.2918  0.4234  13.641  2.1207 10.677  2.0562 2.963780       2.953852  
1 1 1 21  21 4  o 16.707  5.7335 0.0000  0.0000  ?       ?       6.5033  2.3135  ?       ?      16.707  5.7335 ?              ?         
1 1 1 21  21 5  o 9.6584  2.7091 0.0000  0.0000  ?       ?       1.2015  0.5444  ?       ?      9.6584  2.7091 ?              ?         
1 1 1 21  21 6  f 6.3728  2.5094 0.0000  0.0000  ?       ?       0.4378  0.4689  ?       ?      6.3728  2.5094 ?              ?         
1 1 1 21  22 0  o 17.438  1.8468 3.5372  0.4539  3.9943  0.9539  3.1222  0.8660  18.549  2.5711 16.328  2.6518 2.221651       3.693640  
1 1 1 21  22 1  o 9.7335  1.5486 1.0856  0.2047  1.1785  0.4708  1.0142  0.3621  9.9928  2.3852 9.4742  1.9758 0.5186071      3.097210  
1 1 1 21  22 2  o 8.0578  1.8009 0.7764  0.2264  0.7792  0.5459  0.7744  0.3867  8.0232  2.7820 8.0923  2.2877 -0.6906033E-01 3.601842  
1 1 1 21  22 3  o 15.786  2.3115 0.0000  0.0000  ?       ?       2.9091  0.7298  ?       ?      15.786  2.3115 ?              ?         
1 1 1 21  22 4  o 10.993  2.6654 0.0000  0.0000  ?       ?       1.5366  0.5808  ?       ?      10.993  2.6654 ?              ?         
1 1 1 21  22 5  o 3.9011  1.7704 0.0000  0.0000  ?       ?       -0.0937 0.2987  ?       ?      3.9011  1.7704 ?              ?         
1 1 1 21  23 0  o 5.3586  1.3866 0.2764  0.1398  0.1844  0.3010  0.3562  0.2611  4.9860  1.9949 5.7312  1.9263 -0.7452416     2.773120  
1 1 1 21  23 1  o 4.6613  1.3030 0.1670  0.1249  0.1452  0.2235  0.1945  0.2832  4.3917  1.7315 4.9309  1.9475 -0.5392070     2.605951  
1 1 1 21  23 2  o 8.8666  1.8003 0.9815  0.2361  1.1083  0.5157  0.8743  0.4355  9.3260  2.6435 8.4072  2.4446 0.9187546      3.600546  
1 1 1 21  23 3  o 4.8620  1.4006 0.1396  0.1491  0.3331  0.3569  0.0008  0.2561  5.7773  2.2092 3.9468  1.7222 1.830484       2.801160  
1 1 1 21  23 4  o 7.1233  2.3521 0.0000  0.0000  ?       ?       0.6343  0.3892  ?       ?      7.1233  2.3521 ?              ?         
1 1 1 21  24 0  o 6.4962  1.6805 0.4140  0.1761  0.8455  0.5463  0.2087  0.2599  8.1152  2.7861 4.8773  1.8799 3.237945       3.360984  
1 1 1 21  24 1  o 6.0126  1.4923 0.3854  0.1440  0.4169  0.4345  0.3699  0.2154  6.2984  2.4300 5.7267  1.7330 0.5716672      2.984698  
1 1 1 21  24 2  o 9.1573  1.8743 1.1028  0.2557  1.0107  0.4808  1.2075  0.5460  8.8123  2.5703 9.5023  2.7287 -0.6900234     3.748634  
1 1 1 21  25 0  o 9.7662  2.0774 1.3449  0.3121  0.9867  0.5671  1.7832  0.6939  8.3933  2.8391 11.139  3.0334 -2.745820      4.154795  
1 1 1 22  0  0  f 4.2900  2.3549 0.2671  0.2860  0.2671  0.2860  0.2671  0.2860  4.2900  2.3549 4.2900  2.3549 0.000000       0.000000  
1 1 1 22  0  1  o 3.8220  2.2385 0.1846  0.2815  0.1846  0.2815  0.1846  0.2815  3.8220  2.2385 3.8220  2.2385 0.000000       0.000000  
1 1 1 22  0  2  o 10.916  2.5388 1.3928  0.4814  1.3928  0.4814  1.3928  0.4814  10.916  2.5388 10.916  2.5388 0.000000       0.000000  
1 1 1 22  0  3  o 14.020  1.8709 2.0389  0.5198  2.0389  0.5198  2.0389  0.5198  14.020  1.8709 14.020  1.8709 0.000000       0.000000  
1 1 1 22  0  4  o 21.838  2.0451 4.9932  0.8787  4.9932  0.8787  4.9932  0.8787  21.838  2.0451 21.838  2.0451 0.000000       0.000000  
1 1 1 22  0  5  o 10.429  2.4794 1.2831  0.4485  1.2831  0.4485  1.2831  0.4485  10.429  2.4794 10.429  2.4794 0.000000       0.000000  
1 1 1 22  0  6  o 5.0325  2.7755 0.3815  0.3994  0.3815  0.3994  0.3815  0.3994  5.0325  2.7755 5.0325  2.7755 0.000000       0.000000  
1 1 1 22  0  7  f 8.0147  3.2751 0.9519  0.5145  0.9519  0.5145  0.9519  0.5145  8.0147  3.2751 8.0147  3.2751 0.000000       0.000000  
1 1 1 22  0  8  o 8.1191  3.2626 0.9826  0.5131  0.9826  0.5131  0.9826  0.5131  8.1191  3.2626 8.1191  3.2626 0.000000       0.000000  
1 1 1 22  0  9  o 12.533  3.8439 2.1709  0.8403  2.1709  0.8403  2.1709  0.8403  12.533  3.8439 12.533  3.8439 0.000000       0.000000  
1 1 1 22  0  10 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 22  0  11 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 22  1  0  o 5.9911  1.5319 0.1933  0.1890  0.6258  0.4027  -0.1894 0.3562  7.7205  2.3763 4.2617  1.9338 3.458837       3.063736  
1 1 1 22  1  1  o 7.9063  1.3666 0.6712  0.1587  0.8717  0.2817  0.4128  0.3632  9.2499  1.5228 6.5627  2.2698 2.687249       2.733289  
1 1 1 22  1  2  o 19.305  1.5862 3.6617  0.3673  4.6567  1.1646  3.2034  0.5365  20.887  2.7880 17.723  1.5135 3.163828       3.172301  
1 1 1 22  1  3  o 17.196  1.2672 3.0465  0.3076  2.7884  0.6065  3.3121  0.6240  16.442  1.8444 17.950  1.7382 -1.508307      2.534421  
1 1 1 22  1  4  f 10.870  1.5710 1.2020  0.2213  0.8309  0.3520  1.8305  0.5961  8.7621  2.0440 12.977  2.3861 -4.215332      3.141899  
1 1 1 22  1  5  o 14.555  1.4251 2.1740  0.2773  2.0041  0.4559  2.4380  0.7080  13.950  1.6339 15.159  2.3353 -1.208957      2.850112  
1 1 1 22  1  6  o 9.0835  1.6278 0.9170  0.2106  0.7795  0.4180  1.0566  0.4246  8.3841  2.3810 9.7828  2.2204 -1.398764      3.255680  
1 1 1 22  1  7  o 4.3784  1.2157 0.1176  0.1123  0.1955  0.2198  0.0361  0.2296  4.7540  1.7533 4.0029  1.6844 0.7510362      2.431347  
1 1 1 22  1  8  o 9.8130  2.0750 1.1554  0.3033  1.0669  0.5245  1.2767  0.7191  9.4945  2.6579 10.131  3.1870 -0.6368980     4.149917  
1 1 1 22  1  9  o 9.6464  1.6832 0.9074  0.1689  0.6728  0.2223  1.6497  0.7035  7.8884  1.4639 11.404  3.0314 -3.515943      3.366364  
1 1 1 22  1  10 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 22  1  11 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 22  2  0  o 21.536  1.5478 4.8091  0.4700  4.7837  0.8991  4.8369  0.9847  21.510  2.0900 21.562  2.2834 -0.5113220E-01 3.095504  
1 1 1 22  2  1  o 23.628  1.8146 5.8704  0.6051  6.3199  1.2733  5.4633  1.1529  24.471  2.6018 22.784  2.5301 1.686281       3.629118  
1 1 1 22  2  2  o 8.8450  1.4317 0.7960  0.1686  0.5484  0.2744  1.1907  0.4375  7.1643  1.8883 10.526  2.1525 -3.361307      2.863413  
1 1 1 22  2  3  o 9.0846  1.4910 0.8470  0.1714  0.7262  0.2634  1.0725  0.4912  8.2814  1.6486 9.8878  2.4849 -1.606455      2.982015  
1 1 1 22  2  4  f 13.250  1.4929 1.8893  0.2630  2.0874  0.4784  1.6474  0.5840  14.238  1.6801 12.262  2.4682 1.975932       2.985754  
1 1 1 22  2  5  o 35.431  2.4988 14.308  1.2520  14.402  2.4930  14.214  2.5150  35.585  3.5029 35.277  3.5646 0.3077888      4.997633  
1 1 1 22  2  6  o 22.828  1.7385 5.6235  0.5590  4.9519  1.0524  6.3843  1.1924  21.378  2.4615 24.278  2.4557 -2.900110      3.477030  
1 1 1 22  2  7  o 6.7003  1.7250 0.4069  0.1754  0.5476  0.6145  0.3507  0.2455  7.6059  2.9015 5.7948  1.8664 1.811128       3.449948  
1 1 1 22  2  8  o 11.245  2.2622 1.5448  0.3601  1.8769  0.9218  1.3318  0.5911  11.948  3.5789 10.542  2.7680 1.405658       4.524393  
1 1 1 22  2  9  o 11.483  3.0457 1.6773  0.7111  1.6773  0.7111  ?       ?       11.483  3.0457 ?       ?      ?              ?         
1 1 1 22  2  10 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 22  3  0  o 6.3227  1.4971 0.3906  0.1585  0.3248  0.3464  0.4462  0.2922  6.0820  2.2054 6.5633  2.0251 -0.4813600     2.994132  
1 1 1 22  3  1  o 15.647  1.1456 2.3895  0.2358  3.0590  0.6451  2.0036  0.3718  17.240  1.8709 14.053  1.3227 3.187442       2.291274  
1 1 1 22  3  2  o 8.5924  1.7639 0.7959  0.2258  0.7155  0.5277  0.8560  0.3948  8.2963  2.7385 8.8885  2.2240 -0.5922651     3.527842  
1 1 1 22  3  3  f 16.606  1.3551 2.9778  0.2955  2.1306  0.6589  3.6666  0.5357  14.241  2.3134 18.971  1.4119 -4.729198      2.710265  
1 1 1 22  3  4  o 12.871  1.0743 1.6290  0.1861  2.1191  0.4856  1.3246  0.3017  14.338  1.6933 11.403  1.3227 2.935560       2.148659  
1 1 1 22  3  5  o 11.245  1.6154 1.3823  0.2480  1.4841  0.4920  1.2789  0.5000  11.710  2.1819 10.780  2.3828 0.9301901      3.230848  
1 1 1 22  3  6  o 21.851  2.6466 5.9137  0.6882  6.4601  1.1016  5.0041  1.8336  24.555  2.2431 19.147  4.7944 5.408480       5.293214  
1 1 1 22  3  7  o 8.4672  1.4848 0.7422  0.1579  1.0309  0.4762  0.5989  0.2363  9.4961  2.4804 7.4382  1.6327 2.057865       2.969558  
1 1 1 22  3  8  o 23.047  3.4310 8.0553  1.1065  9.6888  2.2092  6.4164  2.2166  26.721  4.1339 19.374  5.4771 7.346909       6.862051  
1 1 1 22  3  9  o 5.6702  1.6992 0.1416  0.2304  0.2226  0.3804  0.0172  0.5845  5.5409  2.2320 5.7996  2.5628 -0.2586994     3.398490  
1 1 1 22  3  10 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 22  4  0  o 10.469  1.5838 1.1761  0.2269  1.0481  0.4288  1.3199  0.4817  9.8568  2.2276 11.080  2.2521 -1.223575      3.167613  
1 1 1 22  4  1  f 7.5255  1.6831 0.5696  0.1928  0.7701  0.4838  0.4368  0.3205  8.4881  2.6031 6.5630  2.1344 1.925107       3.366232  
1 1 1 22  4  2  o 19.266  1.4265 3.8016  0.3706  4.1206  0.9205  3.5866  0.6204  19.823  2.3218 18.708  1.6582 1.115398       2.853097  
1 1 1 22  4  3  o 15.084  1.4976 2.3657  0.3032  3.3359  0.6944  1.6137  0.5383  17.943  1.9351 12.226  2.2862 5.716783       2.995228  
1 1 1 22  4  4  o 8.6132  1.4970 0.8020  0.1834  0.5719  0.3463  1.0611  0.3900  7.3127  2.1943 9.9137  2.0368 -2.600972      2.993913  
1 1 1 22  4  5  o 6.0909  1.4983 0.2683  0.1507  0.0292  0.2290  0.7287  0.4410  3.9959  1.6819 8.1860  2.4800 -4.190069      2.996567  
1 1 1 22  4  6  o 9.0980  1.8687 0.9380  0.2546  0.9439  0.5184  0.9324  0.5002  9.1225  2.6716 9.0736  2.6137 0.4889870E-01  3.737496  
1 1 1 22  4  7  o 6.9807  1.6409 0.4107  0.1642  1.0316  0.5524  0.1480  0.2337  9.4042  2.7589 4.5573  1.7771 4.846930       3.281749  
1 1 1 22  4  8  o 6.9685  1.6030 0.4771  0.1711  0.2393  0.2668  0.9024  0.4772  5.1739  1.9271 8.7631  2.5621 -3.589227      3.205996  
1 1 1 22  4  9  o 15.732  3.6632 0.0000  0.0000  ?       ?       3.3930  1.1321  ?       ?      15.732  3.6632 ?              ?         
1 1 1 22  4  10 o 6.8933  2.5333 0.0000  0.0000  ?       ?       0.5462  0.4584  ?       ?      6.8933  2.5333 ?              ?         
1 1 1 22  5  0  o 18.140  1.5070 3.3795  0.3825  2.9529  0.6875  3.9143  0.8620  16.893  2.0349 19.386  2.2233 -2.493483      3.013910  
1 1 1 22  5  1  o 20.946  1.4872 4.5189  0.4281  4.8490  1.0119  4.2769  0.7420  21.504  2.3527 20.387  1.8197 1.117739       2.974324  
1 1 1 22  5  2  o 12.884  1.5400 1.7714  0.2687  2.3217  0.5624  1.2680  0.5144  14.997  1.8751 10.772  2.4435 4.224365       3.080080  
1 1 1 22  5  3  o 15.733  1.4201 2.6665  0.2947  3.4204  0.5794  1.8864  0.5996  18.265  1.5862 13.200  2.3560 5.064994       2.840164  
1 1 1 22  5  4  o 15.169  1.4159 2.4644  0.2869  3.1792  0.5828  1.7714  0.5650  17.564  1.6592 12.774  2.2947 4.789164       2.831729  
1 1 1 22  5  5  o 6.0646  1.4996 0.3125  0.1715  0.0587  0.3573  0.5468  0.3299  4.9864  2.1001 7.1427  2.1413 -2.156261      2.999233  
1 1 1 22  5  6  o 5.6457  1.5775 0.2238  0.1858  0.2321  0.3809  0.2159  0.3626  5.7206  2.2589 5.5708  2.2025 0.1497526      3.154920  
1 1 1 22  5  7  o 8.1390  1.6200 0.7118  0.2012  0.3705  0.3539  1.1618  0.4665  6.1735  2.2298 10.105  2.3507 -3.931076      3.240067  
1 1 1 22  5  8  o 9.7474  1.9507 1.1446  0.2783  1.1686  0.6302  1.1257  0.4984  9.7340  2.9681 9.7609  2.5320 -0.2696323E-01 3.901338  
1 1 1 22  5  9  o 8.1661  2.5442 0.0000  0.0000  ?       ?       0.8018  0.4597  ?       ?      8.1661  2.5442 ?              ?         
1 1 1 22  5  10 o 10.258  2.5454 0.0000  0.0000  ?       ?       1.3210  0.5204  ?       ?      10.258  2.5454 ?              ?         
1 1 1 22  6  0  o 18.231  1.3958 3.3765  0.3516  3.9580  0.8357  2.9540  0.6071  19.509  2.1417 16.952  1.7906 2.556698       2.791624  
1 1 1 22  6  1  o 14.675  1.2511 2.1827  0.2511  2.0050  0.4276  2.4354  0.6083  14.014  1.5256 15.336  1.9834 -1.322393      2.502236  
1 1 1 22  6  2  o 13.161  1.4850 1.7976  0.2754  1.9781  0.5894  1.6392  0.5170  13.769  2.1402 12.554  2.0592 1.215603       2.969992  
1 1 1 22  6  3  o 11.399  1.5739 1.4379  0.2455  1.9938  0.4851  0.8681  0.4972  13.899  1.7451 8.8977  2.6198 5.001634       3.147810  
1 1 1 22  6  4  o 18.709  1.9995 3.9430  0.4867  4.5770  0.8833  3.1651  1.0840  20.879  2.1154 16.539  3.3937 4.339592       3.998989  
1 1 1 22  6  5  o 15.724  1.6825 2.6482  0.3737  2.5492  0.7197  2.7551  0.7772  15.440  2.3305 16.008  2.4275 -0.5673895     3.365056  
1 1 1 22  6  6  o 19.329  2.0894 4.2907  0.5508  4.8266  1.0837  3.7370  1.1199  20.910  2.5914 17.748  3.2783 3.161947       4.178829  
1 1 1 22  6  7  o 5.7980  1.4850 0.3173  0.1501  0.2961  0.2468  0.3501  0.3829  5.4367  1.8719 6.1593  2.3059 -0.7225776     2.969990  
1 1 1 22  6  8  o 10.138  1.8207 1.1960  0.2469  1.1001  0.3953  1.3555  0.6575  9.8649  2.0698 10.412  2.9960 -0.5470972     3.641437  
1 1 1 22  6  9  o 9.3199  3.2126 0.0000  0.0000  ?       ?       1.1564  0.7271  ?       ?      9.3199  3.2126 ?              ?         
1 1 1 22  6  10 o 8.5067  2.7836 0.0000  0.0000  ?       ?       0.9511  0.5452  ?       ?      8.5067  2.7836 ?              ?         
1 1 1 22  7  0  o 13.041  1.3714 1.7496  0.2513  2.0681  0.5409  1.4731  0.4695  14.150  1.9111 11.931  1.9673 2.218920       2.742761  
1 1 1 22  7  1  o 13.886  1.3772 2.0117  0.2665  2.2041  0.5053  1.7970  0.5637  14.645  1.7251 13.127  2.1472 1.517887       2.754384  
1 1 1 22  7  2  o 16.399  1.9360 2.8924  0.4354  3.5648  0.9687  2.3433  0.7910  18.252  2.6537 14.545  2.8197 3.707228       3.872041  
1 1 1 22  7  3  o 7.4781  1.6647 0.5293  0.1848  0.9696  0.5196  0.2864  0.2867  9.3467  2.6548 5.6095  2.0091 3.737155       3.329343  
1 1 1 22  7  4  o 16.186  1.4210 2.7780  0.3178  3.2578  0.6123  2.2604  0.6605  17.754  1.7245 14.619  2.2590 3.134550       2.842054  
1 1 1 22  7  5  o 12.840  1.8921 1.8387  0.3218  1.6981  0.5471  2.0397  0.7814  12.427  2.2869 13.254  3.0150 -0.8270350     3.784209  
1 1 1 22  7  6  o 6.6592  1.3992 0.4715  0.1443  0.3213  0.2718  0.6414  0.3074  5.6918  1.9641 7.6266  1.9935 -1.934768      2.798471  
1 1 1 22  7  7  o 10.920  1.7299 1.3506  0.2576  1.7417  0.5954  1.0525  0.4539  12.284  2.5105 9.5561  2.3807 2.727442       3.459825  
1 1 1 22  7  8  o 7.9215  1.6994 0.7237  0.2021  0.7762  0.4854  0.6862  0.3462  8.1107  2.6260 7.7323  2.1577 0.3783989      3.398736  
1 1 1 22  7  9  o 4.7490  1.9346 0.0000  0.0000  ?       ?       0.1443  0.2899  ?       ?      4.7490  1.9346 ?              ?         
1 1 1 22  7  10 o 4.4832  1.7835 0.0000  0.0000  ?       ?       0.1541  0.2391  ?       ?      4.4832  1.7835 ?              ?         
1 1 1 22  8  0  o 11.303  1.4344 1.3475  0.2240  1.2951  0.4576  1.3978  0.4387  10.974  2.1618 11.632  1.8858 -0.6573429     2.868791  
1 1 1 22  8  1  o 9.8016  1.4880 1.0169  0.1993  1.4224  0.4580  0.7045  0.3529  11.533  2.0598 8.0697  2.1479 3.463771       2.975954  
1 1 1 22  8  2  o 14.959  1.5475 2.3531  0.3270  2.4733  0.6520  2.2321  0.6558  15.364  2.1219 14.553  2.2531 0.8105288      3.095022  
1 1 1 22  8  3  o 17.654  1.6414 3.3047  0.4088  3.6381  0.8350  2.9849  0.8010  18.557  2.2498 16.751  2.3907 1.805874       3.282892  
1 1 1 22  8  4  o 17.045  1.6872 3.2300  0.3719  3.8650  0.6800  2.4634  0.8208  19.304  1.7614 14.787  2.8783 4.517258       3.374469  
1 1 1 22  8  5  o 9.0180  1.8948 0.9228  0.2597  0.9870  0.4934  0.8514  0.5486  9.3259  2.5659 8.7102  2.7887 0.6157503      3.789519  
1 1 1 22  8  6  o 8.7253  1.7023 0.8652  0.2146  0.9155  0.3691  0.7954  0.5126  9.0733  2.0777 8.3773  2.6972 0.6959753      3.404657  
1 1 1 22  8  7  o 6.0526  1.6066 0.3322  0.1765  0.4435  0.4536  0.2613  0.2888  6.7221  2.5109 5.3830  2.0050 1.339106       3.213212  
1 1 1 22  8  8  o 7.0884  2.4856 0.0000  0.0000  ?       ?       0.5577  0.4368  ?       ?      7.0884  2.4856 ?              ?         
1 1 1 22  8  9  o 5.1943  2.3272 0.0000  0.0000  ?       ?       -0.0370 0.5003  ?       ?      5.1943  2.3272 ?              ?         
1 1 1 22  8  10 o 9.8161  2.4899 0.0000  0.0000  ?       ?       1.2411  0.4898  ?       ?      9.8161  2.4899 ?              ?         
1 1 1 22  9  0  o 7.7738  1.8153 0.6139  0.2253  0.7648  0.5417  0.5064  0.3858  8.4955  2.7747 7.0522  2.3416 1.443343       3.630685  
1 1 1 22  9  1  f 9.5999  1.3545 0.9645  0.1799  1.2897  0.3994  0.6980  0.3274  11.171  1.7877 8.0289  2.0354 3.141931       2.708986  
1 1 1 22  9  2  o 6.3636  1.6067 0.3577  0.1761  0.5659  0.4432  0.2205  0.2922  7.4308  2.5099 5.2965  2.0065 2.134340       3.213389  
1 1 1 22  9  3  o 20.621  1.5768 4.6266  0.4285  5.3192  0.7530  3.7124  0.9941  22.713  1.6576 18.529  2.6827 4.184614       3.153515  
1 1 1 22  9  4  o 23.317  1.8881 6.0720  0.5845  6.7436  1.0247  5.1801  1.3607  25.281  2.0266 21.352  3.1863 3.929090       3.776212  
1 1 1 22  9  5  o 12.472  1.7182 1.7416  0.2808  1.8244  0.4753  1.6222  0.6862  13.178  1.8035 11.765  2.9250 1.413316       3.436316  
1 1 1 22  9  6  o 6.2691  1.5991 0.3846  0.1795  0.3569  0.3218  0.4196  0.4058  6.0024  2.1305 6.5357  2.3851 -0.5333114     3.198102  
1 1 1 22  9  7  o 6.7899  1.3808 0.5119  0.1404  0.6127  0.2193  0.3325  0.3902  7.5219  1.5108 6.0580  2.3118 1.463922       2.761691  
1 1 1 22  9  8  o 6.2334  2.3245 0.0000  0.0000  ?       ?       0.3886  0.3884  ?       ?      6.2334  2.3245 ?              ?         
1 1 1 22  9  9  o 8.8560  1.9998 0.0000  0.0000  ?       ?       0.9139  0.3459  ?       ?      8.8560  1.9998 ?              ?         
1 1 1 22  10 0  o 9.7751  1.5046 0.9257  0.1843  1.6316  0.5552  0.5750  0.2758  12.242  2.3517 7.3083  1.8775 4.933620       3.009235  
1 1 1 22  10 1  o 11.260  1.8910 1.4252  0.2927  1.5243  0.5138  1.2941  0.6805  11.851  2.2491 10.669  3.0407 1.182128       3.782090  
1 1 1 22  10 2  o 12.289  1.8735 1.6824  0.3168  1.4536  0.6221  1.9199  0.6457  11.371  2.7594 13.208  2.5349 -1.837334      3.746975  
1 1 1 22  10 3  o 8.0716  1.5726 0.7165  0.1929  0.9195  0.3481  0.4644  0.4324  9.2157  1.9487 6.9276  2.4686 2.288110       3.145109  
1 1 1 22  10 4  o 7.5269  1.8975 0.5685  0.2579  0.4273  0.5146  0.7104  0.5170  6.9649  2.6558 8.0889  2.7108 -1.124012      3.794952  
1 1 1 22  10 5  o 9.4941  1.8678 1.0288  0.2595  1.2718  0.5699  0.8256  0.4765  10.462  2.7044 8.5259  2.5769 1.936266       3.735575  
1 1 1 22  10 6  o 13.239  2.1907 2.1378  0.4044  1.6425  0.7526  2.7131  0.8742  11.483  3.1735 14.995  3.0208 -3.512715      4.381355  
1 1 1 22  10 7  o 15.548  2.5855 3.2948  0.5659  3.8835  1.0938  2.6638  1.1724  17.550  3.2377 13.547  4.0319 4.003381       5.170953  
1 1 1 22  10 8  o 8.5063  3.0156 0.0000  0.0000  ?       ?       0.9187  0.6445  ?       ?      8.5063  3.0156 ?              ?         
1 1 1 22  10 9  o 8.6352  2.7838 0.0000  0.0000  ?       ?       0.9788  0.5459  ?       ?      8.6352  2.7838 ?              ?         
1 1 1 22  11 0  o 26.601  1.9595 7.7976  0.7033  8.5785  1.2546  6.8011  1.6008  28.531  2.1986 24.672  3.2441 3.858561       3.918944  
1 1 1 22  11 1  o 14.995  1.7277 2.3442  0.3320  2.0372  0.5292  2.8611  0.8912  13.996  1.8906 15.994  2.8923 -1.998303      3.455386  
1 1 1 22  11 2  o 5.6785  1.4444 0.2429  0.1616  -0.0519 0.3953  0.4467  0.2733  4.8671  2.1315 6.4898  1.9498 -1.622768      2.888819  
1 1 1 22  11 3  o 27.327  3.1943 9.8017  1.0988  11.117  1.9079  8.0162  2.5909  31.357  3.0423 23.297  5.6176 8.059147       6.388513  
1 1 1 22  11 4  o 5.2554  1.3631 0.2257  0.1336  0.3857  0.3044  0.1006  0.2380  6.1486  2.0802 4.3622  1.7622 1.786442       2.726226  
1 1 1 22  11 5  o 9.5792  1.6165 1.0100  0.2116  1.3777  0.5122  0.7511  0.3606  10.991  2.3966 8.1679  2.1698 2.822631       3.232930  
1 1 1 22  11 6  o 5.8672  1.5162 0.3172  0.1685  0.1725  0.3822  0.4313  0.3015  5.4118  2.2158 6.3225  2.0701 -0.9107709     3.032364  
1 1 1 22  11 7  o 11.360  3.2149 0.0000  0.0000  ?       ?       1.6830  0.7633  ?       ?      11.360  3.2149 ?              ?         
1 1 1 22  11 8  o 8.6107  2.6112 0.0000  0.0000  ?       ?       0.9336  0.4887  ?       ?      8.6107  2.6112 ?              ?         
1 1 1 22  11 9  o 8.3300  2.0340 0.0000  0.0000  ?       ?       0.8288  0.3364  ?       ?      8.3300  2.0340 ?              ?         
1 1 1 22  12 0  o 21.772  1.8103 5.1256  0.5470  5.4680  1.0156  4.7259  1.1857  22.747  2.2324 20.798  2.8505 1.949112       3.620569  
1 1 1 22  12 1  o 19.794  1.5400 4.1890  0.4206  4.6188  0.7812  3.6875  0.9114  21.055  1.8551 18.533  2.4588 2.521727       3.080072  
1 1 1 22  12 2  o 17.201  1.5438 3.2065  0.3605  3.5808  0.6529  2.7450  0.8050  18.528  1.7620 15.875  2.5355 2.653159       3.087597  
1 1 1 22  12 3  o 23.355  2.4591 6.5477  0.7670  7.3592  1.4396  5.6224  1.6416  25.628  2.8088 21.082  4.0373 4.545692       4.918251  
1 1 1 22  12 4  o 11.944  2.0524 1.7200  0.3502  2.1133  0.6495  1.2596  0.7601  13.686  2.4625 10.202  3.2841 3.483794       4.104809  
1 1 1 22  12 5  o 4.7167  1.3052 0.1600  0.1255  0.1800  0.2240  0.1346  0.2851  4.6599  1.7594 4.7734  1.9285 -0.1134372     2.610469  
1 1 1 22  12 6  o 10.035  1.5356 1.1480  0.2105  1.1161  0.3943  1.1846  0.4517  9.9447  2.0524 10.125  2.2848 -0.1801949     3.071275  
1 1 1 22  12 7  o 5.7595  2.1271 0.0000  0.0000  ?       ?       0.3274  0.3237  ?       ?      5.7595  2.1271 ?              ?         
1 1 1 22  12 8  o 6.3474  2.4390 0.0000  0.0000  ?       ?       0.4194  0.4368  ?       ?      6.3474  2.4390 ?              ?         
1 1 1 22  13 0  o 13.873  1.6346 2.0992  0.3092  1.7742  0.6257  2.4168  0.6114  12.599  2.5719 15.147  2.0183 -2.547830      3.269272  
1 1 1 22  13 1  o 6.2700  1.5450 0.3831  0.1637  0.3324  0.2802  0.4544  0.3935  5.8009  1.9949 6.7390  2.3597 -0.9380751     3.089926  
1 1 1 22  13 2  o 13.342  1.9637 2.0374  0.3655  2.5198  0.7363  1.5618  0.7259  15.209  2.4208 11.474  3.0927 3.734890       3.927464  
1 1 1 22  13 3  o 13.980  1.6835 2.1984  0.3168  2.7304  0.6264  1.6538  0.6411  16.021  1.9548 11.938  2.7415 4.083177       3.367037  
1 1 1 22  13 4  o 9.1639  1.6613 0.9642  0.2159  1.0123  0.3992  0.9076  0.4703  9.4820  2.1538 8.8458  2.5300 0.6362066      3.322585  
1 1 1 22  13 5  o 12.931  1.7056 1.9899  0.2945  2.6755  0.5620  1.2350  0.6189  15.824  1.7759 10.039  2.9124 5.785370       3.411181  
1 1 1 22  13 6  f 11.268  3.1201 0.0000  0.0000  ?       ?       1.6322  0.7266  ?       ?      11.268  3.1201 ?              ?         
1 1 1 22  13 7  o 16.531  2.7092 0.0000  0.0000  ?       ?       3.3517  0.8957  ?       ?      16.531  2.7092 ?              ?         
1 1 1 22  13 8  o 16.425  4.0890 0.0000  0.0000  ?       ?       4.3923  1.3396  ?       ?      16.425  4.0890 ?              ?         
1 1 1 22  14 0  f 15.164  1.5502 2.5025  0.3173  3.2029  0.6618  1.8576  0.6094  17.432  1.8982 12.896  2.4513 4.536204       3.100331  
1 1 1 22  14 1  o 7.0785  1.5093 0.5443  0.1648  0.4572  0.3716  0.6137  0.2962  6.6803  2.2974 7.4766  1.9580 -0.7963743     3.018624  
1 1 1 22  14 2  o 6.7359  1.6296 0.4638  0.1835  0.5818  0.4268  0.3747  0.3218  7.3516  2.4630 6.1201  2.1346 1.231479       3.259273  
1 1 1 22  14 3  o 11.575  1.5741 1.4736  0.2428  1.5820  0.5862  1.3970  0.4143  11.680  2.5785 11.470  1.8062 0.2105064      3.148183  
1 1 1 22  14 4  o 8.1390  1.6536 0.7604  0.2012  0.8504  0.4063  0.6721  0.3986  8.5957  2.3126 7.6823  2.3642 0.9134188      3.307176  
1 1 1 22  14 5  o 8.0629  1.7972 0.7206  0.2081  0.5724  0.3187  0.9993  0.5994  7.1090  2.0988 9.0168  2.9180 -1.907723      3.594362  
1 1 1 22  14 6  o 10.028  2.4329 0.0000  0.0000  ?       ?       1.2057  0.4837  ?       ?      10.028  2.4329 ?              ?         
1 1 1 22  14 7  o 5.8662  2.2950 0.0000  0.0000  ?       ?       0.3258  0.3904  ?       ?      5.8662  2.2950 ?              ?         
1 1 1 22  14 8  o 6.9703  2.4409 0.0000  0.0000  ?       ?       0.6076  0.4211  ?       ?      6.9703  2.4409 ?              ?         
1 1 1 22  15 0  o 23.434  2.0086 6.1086  0.6506  8.3270  1.4967  4.4026  1.1510  27.220  2.7492 19.647  2.9291 7.573395       4.017150  
1 1 1 22  15 1  f 17.755  1.4739 2.9740  0.3160  5.0618  1.0604  2.0877  0.4502  21.373  2.4808 14.137  1.5922 7.235637       2.947773  
1 1 1 22  15 2  o 6.9363  1.8096 0.4673  0.2339  0.3261  0.4264  0.6387  0.5181  6.2034  2.4043 7.6692  2.7051 -1.465816      3.619199  
1 1 1 22  15 3  f 13.364  1.8018 2.0207  0.3217  1.8341  0.5481  2.2858  0.7791  12.955  2.1154 13.774  2.9173 -0.8191214     3.603522  
1 1 1 22  15 4  o 9.9023  2.0788 1.2142  0.3156  0.9846  0.6154  1.4558  0.6477  8.9714  2.9575 10.833  2.9221 -1.861712      4.157571  
1 1 1 22  15 5  o 6.1195  2.3259 0.0000  0.0000  ?       ?       0.3572  0.3937  ?       ?      6.1195  2.3259 ?              ?         
1 1 1 22  15 6  o 4.7627  2.0526 0.0000  0.0000  ?       ?       0.0587  0.3552  ?       ?      4.7627  2.0526 ?              ?         
1 1 1 22  15 7  o 7.8450  1.5336 0.0000  0.0000  ?       ?       0.6844  0.2320  ?       ?      7.8450  1.5336 ?              ?         
1 1 1 22  16 0  o 7.4342  1.6410 0.5627  0.1789  0.9607  0.4992  0.3405  0.2788  9.0782  2.6099 5.7902  1.9900 3.287959       3.281975  
1 1 1 22  16 1  f 22.271  2.5804 6.2447  0.7732  6.6579  1.7746  5.9256  1.3702  22.200  4.1508 22.341  3.0666 -0.1403599     5.160740  
1 1 1 22  16 2  o 11.747  1.3467 1.4789  0.2151  1.9529  0.4908  1.1091  0.3830  13.512  1.8162 9.9823  1.9889 3.529972       2.693360  
1 1 1 22  16 3  o 15.209  2.5313 3.0773  0.5310  3.1424  0.9583  2.9963  1.1908  15.889  3.1269 14.530  3.9814 1.358653       5.062528  
1 1 1 22  16 4  o 6.2680  2.3894 0.0000  0.0000  ?       ?       0.3754  0.4165  ?       ?      6.2680  2.3894 ?              ?         
1 1 1 22  16 5  o 8.7755  3.4146 0.0000  0.0000  ?       ?       1.0226  0.8618  ?       ?      8.7755  3.4146 ?              ?         
1 1 1 22  16 6  o 6.5573  2.3449 0.0000  0.0000  ?       ?       0.4885  0.3905  ?       ?      6.5573  2.3449 ?              ?         
1 1 1 22  16 7  o 11.121  3.2334 0.0000  0.0000  ?       ?       1.8661  0.7620  ?       ?      11.121  3.2334 ?              ?         
1 1 1 22  17 0  o 26.241  3.2966 9.7567  1.1050  11.046  2.8261  8.9286  1.8144  25.654  5.6599 26.827  3.3817 -1.172531      6.593157  
1 1 1 22  17 1  o 7.7505  1.3067 0.6801  0.1494  0.9082  0.2684  0.3937  0.3368  9.3191  1.4399 6.1819  2.1811 3.137212       2.613495  
1 1 1 22  17 2  o 6.5080  1.4720 0.4620  0.1550  0.3469  0.2971  0.5874  0.3240  5.8210  2.0492 7.1950  2.1137 -1.373971      2.943921  
1 1 1 22  17 3  o 11.346  2.1223 0.0000  0.0000  ?       ?       1.4640  0.4637  ?       ?      11.346  2.1223 ?              ?         
1 1 1 22  17 4  o 12.915  3.2285 0.0000  0.0000  ?       ?       2.2400  0.8325  ?       ?      12.915  3.2285 ?              ?         
1 1 1 22  17 5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 22  17 6  o 11.182  4.0566 0.0000  0.0000  ?       ?       2.3266  1.1723  ?       ?      11.182  4.0566 ?              ?         
1 1 1 22  18 0  o 11.173  1.4055 1.3770  0.2138  1.8804  0.4697  0.9561  0.3926  13.229  1.7752 9.1172  2.1795 4.111502       2.810940  
1 1 1 22  18 1  o 18.687  2.9797 5.1307  0.7565  4.8408  1.8635  5.3287  1.2733  16.540  5.1160 20.833  3.0561 -4.292631      5.959310  
1 1 1 22  18 2  o 5.4566  1.8517 0.0000  0.0000  ?       ?       0.3117  0.2412  ?       ?      5.4566  1.8517 ?              ?         
1 1 1 22  18 3  o 7.4477  2.8454 0.0000  0.0000  ?       ?       0.6332  0.5917  ?       ?      7.4477  2.8454 ?              ?         
1 1 1 22  18 4  o 12.166  4.0945 0.0000  0.0000  ?       ?       2.5103  1.1796  ?       ?      12.166  4.0945 ?              ?         
1 1 1 22  18 5  o 7.2799  2.4299 0.0000  0.0000  ?       ?       0.6551  0.4154  ?       ?      7.2799  2.4299 ?              ?         
1 1 1 22  19 0  o 9.6298  2.3531 0.0000  0.0000  ?       ?       1.0974  0.4500  ?       ?      9.6298  2.3531 ?              ?         
1 1 1 22  19 1  o 5.3200  2.0386 0.0000  0.0000  ?       ?       0.2529  0.3045  ?       ?      5.3200  2.0386 ?              ?         
1 1 1 22  19 2  f 7.3492  2.4357 0.0000  0.0000  ?       ?       0.6473  0.4174  ?       ?      7.3492  2.4357 ?              ?         
1 1 1 22  19 3  o 13.707  4.0084 0.0000  0.0000  ?       ?       3.0283  1.1677  ?       ?      13.707  4.0084 ?              ?         
1 1 1 22  19 4  o 8.9930  2.7410 0.0000  0.0000  ?       ?       1.0731  0.5376  ?       ?      8.9930  2.7410 ?              ?         
1 1 1 22  20 0  o 4.0283  1.6353 0.0000  0.0000  ?       ?       0.0955  0.2064  ?       ?      4.0283  1.6353 ?              ?         
1 1 1 22  20 1  o 4.5329  1.7855 0.0000  0.0000  ?       ?       0.1598  0.2375  ?       ?      4.5329  1.7855 ?              ?         
1 1 1 22  20 2  o 6.8809  2.6274 0.0000  0.0000  ?       ?       0.5337  0.5043  ?       ?      6.8809  2.6274 ?              ?         
1 1 1 22  20 3  o 6.2185  2.3743 0.0000  0.0000  ?       ?       0.4208  0.4118  ?       ?      6.2185  2.3743 ?              ?         
1 1 1 22  21 0  o 5.6909  2.1302 0.0000  0.0000  ?       ?       0.3313  0.3268  ?       ?      5.6909  2.1302 ?              ?         
1 1 1 22  21 1  o 6.4882  2.3843 0.0000  0.0000  ?       ?       0.4826  0.4061  ?       ?      6.4882  2.3843 ?              ?         
1 1 1 22  21 2  o 5.7962  2.2293 0.0000  0.0000  ?       ?       0.3547  0.3651  ?       ?      5.7962  2.2293 ?              ?         
1 1 1 23  0  0  o 10.115  2.7736 1.2629  0.4844  1.2629  0.4844  1.2629  0.4844  10.115  2.7736 10.115  2.7736 0.000000       0.000000  
1 1 1 23  0  1  o 4.9889  2.4687 0.3820  0.2936  0.3820  0.2936  0.3820  0.2936  4.9889  2.4687 4.9889  2.4687 0.000000       0.000000  
1 1 1 23  0  2  o 6.1152  2.9895 0.5862  0.4285  0.5862  0.4285  0.5862  0.4285  6.1152  2.9895 6.1152  2.9895 0.000000       0.000000  
1 1 1 23  0  3  o 3.5283  2.0502 0.1659  0.2331  0.1659  0.2331  0.1659  0.2331  3.5283  2.0502 3.5283  2.0502 0.000000       0.000000  
1 1 1 23  0  4  o 9.3368  2.5242 1.0794  0.4066  1.0794  0.4066  1.0794  0.4066  9.3368  2.5242 9.3368  2.5242 0.000000       0.000000  
1 1 1 23  0  5  o 21.533  2.2799 5.0320  0.9623  5.0320  0.9623  5.0320  0.9623  21.533  2.2799 21.533  2.2799 0.000000       0.000000  
1 1 1 23  0  6  o 9.9584  4.0768 1.5781  0.7967  1.5781  0.7967  1.5781  0.7967  9.9584  4.0768 9.9584  4.0768 0.000000       0.000000  
1 1 1 23  0  7  o 3.9192  2.2911 0.2185  0.2940  0.2185  0.2940  0.2185  0.2940  3.9192  2.2911 3.9192  2.2911 0.000000       0.000000  
1 1 1 23  0  8  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 23  1  0  o 29.948  1.8861 9.7430  0.7905  9.5450  1.7035  9.9145  1.4748  29.459  2.8914 30.438  2.4226 -0.9793911     3.772185  
1 1 1 23  1  1  o 21.146  1.4062 4.6963  0.4187  4.8475  0.8927  4.5628  0.7884  21.415  2.0843 20.877  1.8882 0.5371418      2.812436  
1 1 1 23  1  2  o 10.714  1.7198 1.2629  0.2523  1.6847  0.5842  0.9423  0.4440  12.269  2.4674 9.1590  2.3964 3.109869       3.439600  
1 1 1 23  1  3  o 9.1545  1.3575 0.8664  0.1581  1.1680  0.4380  0.6962  0.2473  10.251  2.1998 8.0580  1.5912 2.192940       2.714944  
1 1 1 23  1  4  o 7.1731  1.3619 0.5693  0.1413  0.6002  0.2716  0.5357  0.2945  7.3798  1.8434 6.9664  2.0052 0.4134169      2.723829  
1 1 1 23  1  5  o 8.8411  1.5259 0.8687  0.1848  1.0714  0.4428  0.7235  0.3171  9.6500  2.3197 8.0321  1.9830 1.617978       3.051795  
1 1 1 23  1  6  o 8.4400  1.5572 0.8228  0.1862  0.8409  0.3330  0.7998  0.4226  8.6276  1.9718 8.2523  2.4106 0.3753061      3.114349  
1 1 1 23  1  7  o 8.7331  2.4788 0.0000  0.0000  ?       ?       0.9317  0.4531  ?       ?      8.7331  2.4788 ?              ?         
1 1 1 23  1  8  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 23  2  0  o 14.746  1.3653 2.2725  0.2846  2.2334  0.5591  2.3130  0.5799  14.623  1.9116 14.869  1.9499 -0.2457733     2.730643  
1 1 1 23  2  1  o 28.028  2.1901 8.8536  0.8669  9.3600  1.8083  8.3873  1.6652  28.747  3.1452 27.310  3.0487 1.437902       4.380262  
1 1 1 23  2  2  o 8.8262  1.4566 0.8555  0.1769  0.8351  0.3212  0.8806  0.3939  8.7556  1.8879 8.8968  2.2186 -0.1412191     2.913148  
1 1 1 23  2  3  o 9.1300  1.3811 0.7175  0.1558  1.7794  0.5487  0.2963  0.2176  12.881  2.1300 5.3793  1.7586 7.501430       2.762149  
1 1 1 23  2  4  o 6.7719  1.5483 0.4781  0.1564  0.4339  0.2416  0.5592  0.4438  6.3095  1.8160 7.2343  2.5083 -0.9248471     3.096672  
1 1 1 23  2  5  o 7.5594  1.3258 0.6368  0.1437  0.4584  0.2821  0.8222  0.2931  6.4605  1.9889 8.6583  1.7536 -2.197795      2.651621  
1 1 1 23  2  6  o 4.5138  1.3196 0.0967  0.1368  0.0932  0.2870  0.0999  0.2615  4.5768  1.9022 4.4508  1.8294 0.1260338      2.639127  
1 1 1 23  2  7  o 6.5174  2.4536 0.0000  0.0000  ?       ?       0.4470  0.4348  ?       ?      6.5174  2.4536 ?              ?         
1 1 1 23  2  8  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 23  3  0  o 9.7279  1.6150 1.0405  0.2216  1.4000  0.4702  0.7198  0.4193  11.348  2.1498 8.1076  2.4107 3.240616       3.229995  
1 1 1 23  3  1  f 10.447  1.6380 1.1672  0.2295  1.6343  0.5686  0.8511  0.3848  12.124  2.4306 8.7710  2.1964 3.352509       3.276026  
1 1 1 23  3  2  o 6.5475  1.5817 0.4092  0.1649  0.6502  0.4444  0.2670  0.2623  7.7310  2.5131 5.3640  1.9214 2.366932       3.163477  
1 1 1 23  3  3  o 5.4236  1.2253 0.2851  0.1145  0.4572  0.2266  0.1094  0.2314  6.4899  1.7185 4.3574  1.7469 2.132443       2.450514  
1 1 1 23  3  4  f 6.4925  1.6324 0.4211  0.1891  0.3205  0.3593  0.5328  0.3993  5.9501  2.2322 7.0349  2.3823 -1.084770      3.264711  
1 1 1 23  3  5  o 15.265  2.3658 2.9907  0.5054  3.5440  0.9395  2.3465  1.0938  17.524  2.6806 13.005  3.8990 4.518965       4.731616  
1 1 1 23  3  6  o 19.825  2.3240 4.9814  0.6359  5.4040  1.2919  4.5718  1.2523  20.940  3.0847 18.709  3.4770 2.231585       4.648057  
1 1 1 23  3  7  o 9.6636  2.7161 0.0000  0.0000  ?       ?       1.1870  0.5467  ?       ?      9.6636  2.7161 ?              ?         
1 1 1 23  3  8  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 23  4  0  o 8.6205  1.5836 0.8262  0.1983  1.0049  0.3777  0.6286  0.4176  9.6029  2.0292 7.6380  2.4319 1.964915       3.167266  
1 1 1 23  4  1  o 7.9382  1.6527 0.6828  0.2097  0.9657  0.4102  0.3870  0.4290  9.3268  2.2266 6.5496  2.4428 2.777211       3.305321  
1 1 1 23  4  2  o 10.519  1.8868 1.2786  0.2715  1.3749  0.4382  1.1217  0.7136  11.233  2.0243 9.8040  3.1846 1.429156       3.773550  
1 1 1 23  4  3  f 12.859  1.5885 1.8153  0.2782  2.4013  0.6002  1.3090  0.5186  14.998  2.0008 10.721  2.4680 4.277126       3.177093  
1 1 1 23  4  4  o 12.434  1.5896 1.7758  0.2504  1.9932  0.4212  1.4572  0.6173  13.808  1.5252 11.060  2.7894 2.748348       3.179202  
1 1 1 23  4  5  o 10.417  1.7138 1.2470  0.2467  1.6050  0.5546  0.9603  0.4442  11.763  2.4394 9.0702  2.4079 2.692882       3.427671  
1 1 1 23  4  6  o 6.5836  1.4016 0.3405  0.1634  1.0343  0.4167  -0.1074 0.2689  9.4363  2.2386 3.7308  1.6873 5.705570       2.803248  
1 1 1 23  4  7  o 4.3824  1.7861 0.0000  0.0000  ?       ?       0.1159  0.2472  ?       ?      4.3824  1.7861 ?              ?         
1 1 1 23  4  8  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 23  5  0  o 6.1547  1.4551 0.3803  0.1505  0.4531  0.2690  0.2878  0.3419  6.5030  1.9304 5.8065  2.1777 0.6964822      2.910153  
1 1 1 23  5  1  o 7.4768  1.4966 0.5947  0.1657  0.4018  0.2923  0.8474  0.3827  6.2197  2.0381 8.7339  2.1923 -2.514230      2.993295  
1 1 1 23  5  2  o 10.789  2.0441 1.3630  0.3172  1.4020  0.5824  1.3163  0.6967  11.043  2.6640 10.535  3.1009 0.5079966      4.088117  
1 1 1 23  5  3  o 14.514  1.6497 2.2502  0.3274  1.8988  0.5498  2.7673  0.8091  13.286  2.0691 15.742  2.5699 -2.455838      3.299341  
1 1 1 23  5  4  o 11.964  2.2716 1.6165  0.5239  1.6165  0.5239  ?       ?       11.964  2.2716 ?       ?      ?              ?         
1 1 1 23  5  5  o 12.941  1.8899 1.9915  0.3344  2.0170  0.6643  1.9657  0.6733  13.057  2.6363 12.825  2.7087 0.2317667      3.779841  
1 1 1 23  5  6  o 8.7990  2.4036 0.0000  0.0000  ?       ?       0.9195  0.4348  ?       ?      8.7990  2.4036 ?              ?         
1 1 1 23  5  7  o 11.911  3.6201 0.0000  0.0000  ?       ?       2.1302  0.9386  ?       ?      11.911  3.6201 ?              ?         
1 1 1 23  5  8  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 23  6  0  o 5.5073  1.2967 0.2992  0.1203  0.3683  0.2078  0.2042  0.2855  5.8703  1.6827 5.1444  1.9733 0.7258987      2.593315  
1 1 1 23  6  1  o 10.076  1.5445 1.1019  0.2097  0.9015  0.3639  1.3744  0.4948  9.0440  2.0575 11.109  2.3042 -2.064989      3.089093  
1 1 1 23  6  2  o 20.192  1.6976 4.4909  0.4770  5.3931  0.9618  3.6034  0.9462  22.393  2.1476 17.992  2.6296 4.401531       3.395105  
1 1 1 23  6  3  o 16.302  1.5708 2.6759  0.3278  4.6105  0.9328  1.6278  0.5054  20.507  2.2743 12.097  2.1673 8.409642       3.141649  
1 1 1 23  6  4  o 11.688  2.0734 1.6881  0.3463  1.9583  0.6243  1.3516  0.7775  13.039  2.4832 10.337  3.3210 2.702011       4.146723  
1 1 1 23  6  5  f 8.6714  1.4943 0.8146  0.2101  1.4858  0.4542  0.2371  0.3908  11.682  1.9442 5.6610  2.2699 6.020819       2.988690  
1 1 1 23  6  6  o 7.4943  2.5018 0.0000  0.0000  ?       ?       0.6574  0.4404  ?       ?      7.4943  2.5018 ?              ?         
1 1 1 23  6  7  o 5.5532  1.8165 0.0000  0.0000  ?       ?       0.3394  0.2322  ?       ?      5.5532  1.8165 ?              ?         
1 1 1 23  6  8  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 23  7  0  o 11.779  1.2465 1.5483  0.1866  2.2948  0.3776  0.8189  0.3689  14.968  1.2612 8.5890  2.1506 6.379052       2.493098  
1 1 1 23  7  1  o 8.4280  1.7426 0.7993  0.2205  0.8437  0.4029  0.7456  0.4869  8.6724  2.2892 8.1837  2.6278 0.4887533      3.485118  
1 1 1 23  7  2  o 6.6461  1.5803 0.4644  0.1753  0.4939  0.3690  0.4376  0.3338  6.8234  2.2901 6.4688  2.1782 0.3546338      3.160559  
1 1 1 23  7  3  o 16.140  1.3985 2.8268  0.3102  3.0157  0.5628  2.5949  0.6910  16.914  1.6637 15.367  2.2484 1.547262       2.796989  
1 1 1 23  7  4  o 19.287  2.3546 4.6401  0.5996  4.7735  1.0550  4.4644  1.3891  20.428  2.5823 18.147  3.9380 2.281378       4.709147  
1 1 1 23  7  5  o 15.291  1.8504 2.7706  0.3760  2.9669  0.6761  2.5248  0.8472  16.402  2.0611 14.180  3.0737 2.221880       3.700795  
1 1 1 23  7  6  o 6.1510  2.0320 0.0000  0.0000  ?       ?       0.4200  0.2905  ?       ?      6.1510  2.0320 ?              ?         
1 1 1 23  7  7  o 5.6115  1.8115 0.0000  0.0000  ?       ?       0.3495  0.2311  ?       ?      5.6115  1.8115 ?              ?         
1 1 1 23  8  0  o 5.8961  1.3955 0.3489  0.1366  0.4498  0.3010  0.2651  0.2501  6.4963  2.0643 5.2959  1.8783 1.200410       2.790936  
1 1 1 23  8  1  o 8.5505  1.6599 0.8216  0.2043  0.7810  0.3658  0.8729  0.4627  8.3544  2.1702 8.7466  2.5121 -0.3921595     3.319711  
1 1 1 23  8  2  o 8.7959  1.5979 0.8679  0.2079  0.5142  0.3914  1.2685  0.4434  6.9385  2.3586 10.653  2.1564 -3.714803      3.195751  
1 1 1 23  8  3  o 7.3825  1.7741 0.5861  0.2126  0.4817  0.3541  0.7430  0.5317  6.6876  2.2435 8.0774  2.7490 -1.389793      3.548285  
1 1 1 23  8  4  o 6.1209  1.5849 0.3175  0.1780  0.0863  0.2961  0.6657  0.4460  4.6150  1.9259 7.6267  2.5177 -3.011766      3.169883  
1 1 1 23  8  5  o 9.9327  2.5222 0.0000  0.0000  ?       ?       1.1832  0.5021  ?       ?      9.9327  2.5222 ?              ?         
1 1 1 23  8  6  o 8.7476  2.6516 0.0000  0.0000  ?       ?       0.9663  0.5040  ?       ?      8.7476  2.6516 ?              ?         
1 1 1 23  8  7  o 5.7699  1.9690 0.0000  0.0000  ?       ?       0.3693  0.2728  ?       ?      5.7699  1.9690 ?              ?         
1 1 1 23  9  0  o 9.6993  1.4837 1.0270  0.1940  1.2307  0.4555  0.8759  0.3378  10.481  2.2386 8.9175  1.9480 1.563672       2.967494  
1 1 1 23  9  1  o 4.3129  1.2632 0.0761  0.1203  0.1195  0.2995  0.0469  0.2010  4.8066  1.9636 3.8191  1.5898 0.9875283      2.526485  
1 1 1 23  9  2  o 10.028  1.6856 1.1036  0.2242  1.5268  0.5878  0.8426  0.3625  11.413  2.6278 8.6434  2.1118 2.769793       3.371173  
1 1 1 23  9  3  o 18.173  2.4034 4.2129  0.5618  4.5627  0.9559  3.7144  1.3624  20.175  2.3690 16.171  4.1824 4.004400       4.806742  
1 1 1 23  9  4  o 7.9064  1.5738 0.6085  0.1775  1.3666  0.5260  0.2223  0.2679  10.746  2.4935 5.0667  1.9209 5.679254       3.147609  
1 1 1 23  9  5  o 9.6414  2.1865 0.0000  0.0000  ?       ?       1.0813  0.4120  ?       ?      9.6414  2.1865 ?              ?         
1 1 1 23  9  6  o 11.010  3.5864 0.0000  0.0000  ?       ?       1.8290  0.9050  ?       ?      11.010  3.5864 ?              ?         
1 1 1 23  9  7  o 13.994  3.3731 0.0000  0.0000  ?       ?       2.8652  0.9344  ?       ?      13.994  3.3731 ?              ?         
1 1 1 23  10 0  o 10.353  1.6969 1.1450  0.2407  2.0282  0.6297  0.5985  0.3896  13.357  2.4484 7.3483  2.3500 6.008659       3.393732  
1 1 1 23  10 1  o 12.911  1.5921 1.8995  0.2745  2.7333  0.5712  1.1280  0.5285  16.036  1.7809 9.7847  2.6397 6.251795       3.184264  
1 1 1 23  10 2  o 13.177  1.6571 1.9565  0.3024  2.0878  0.6173  1.8303  0.5928  13.739  2.2465 12.616  2.4365 1.122968       3.314132  
1 1 1 23  10 3  f 10.127  1.5160 1.1491  0.2177  1.7487  0.4809  0.6531  0.3977  12.710  1.8917 7.5438  2.3694 5.166495       3.031955  
1 1 1 23  10 4  o 6.6187  2.2223 0.0000  0.0000  ?       ?       0.4839  0.3475  ?       ?      6.6187  2.2223 ?              ?         
1 1 1 23  10 5  o 5.1722  1.9192 0.0000  0.0000  ?       ?       0.2562  0.2641  ?       ?      5.1722  1.9192 ?              ?         
1 1 1 23  10 6  o 7.8895  2.4924 0.0000  0.0000  ?       ?       0.7735  0.4393  ?       ?      7.8895  2.4924 ?              ?         
1 1 1 23  10 7  o 4.2740  1.8765 0.0000  0.0000  ?       ?       0.0163  0.3079  ?       ?      4.2740  1.8765 ?              ?         
1 1 1 23  11 0  o 15.911  1.7382 2.8625  0.3805  3.2857  0.7867  2.4661  0.7370  17.243  2.2813 14.579  2.6231 2.663941       3.476353  
1 1 1 23  11 1  o 7.5911  1.6463 0.6485  0.1952  0.8030  0.4102  0.5083  0.3724  8.3433  2.3554 6.8388  2.3007 1.504523       3.292584  
1 1 1 23  11 2  o 7.8785  1.4264 0.7007  0.1662  0.9808  0.3404  0.4334  0.3248  9.4016  1.8766 6.3554  2.1487 3.046237       2.852797  
1 1 1 23  11 3  o 8.1992  2.7825 0.0000  0.0000  ?       ?       0.7992  0.5447  ?       ?      8.1992  2.7825 ?              ?         
1 1 1 23  11 4  o 5.1658  2.0493 0.0000  0.0000  ?       ?       0.2059  0.3149  ?       ?      5.1658  2.0493 ?              ?         
1 1 1 23  11 5  o 9.4275  2.5357 0.0000  0.0000  ?       ?       1.1112  0.4886  ?       ?      9.4275  2.5357 ?              ?         
1 1 1 23  11 6  o 7.2161  2.5571 0.0000  0.0000  ?       ?       0.6403  0.4634  ?       ?      7.2161  2.5571 ?              ?         
1 1 1 23  12 0  o 16.075  1.6854 2.9612  0.3587  3.9847  0.7426  2.0045  0.6940  19.198  1.9340 12.953  2.7608 6.245205       3.370840  
1 1 1 23  12 1  o 9.0986  1.6712 0.9609  0.2291  1.4096  0.4769  0.5462  0.4408  11.116  2.2235 7.0809  2.4956 4.035362       3.342483  
1 1 1 23  12 2  o 12.178  2.9440 0.0000  0.0000  ?       ?       1.8474  0.7102  ?       ?      12.178  2.9440 ?              ?         
1 1 1 23  12 3  o 8.5684  2.8216 0.0000  0.0000  ?       ?       0.9027  0.5602  ?       ?      8.5684  2.8216 ?              ?         
1 1 1 23  12 4  o 9.8303  2.4675 0.0000  0.0000  ?       ?       1.1860  0.4848  ?       ?      9.8303  2.4675 ?              ?         
1 1 1 23  12 5  o 7.1172  2.5964 0.0000  0.0000  ?       ?       0.5986  0.4808  ?       ?      7.1172  2.5964 ?              ?         
1 1 1 23  12 6  o 6.2594  2.4136 0.0000  0.0000  ?       ?       0.4376  0.4285  ?       ?      6.2594  2.4136 ?              ?         
1 1 1 23  13 0  o 9.5371  1.4996 1.0337  0.1962  1.1235  0.4213  0.9554  0.3673  9.8979  2.1864 9.1764  2.0530 0.7214718      2.999254  
1 1 1 23  13 1  o 9.1780  2.3843 0.0000  0.0000  ?       ?       0.9927  0.4415  ?       ?      9.1780  2.3843 ?              ?         
1 1 1 23  13 2  o 5.5127  1.9503 0.0000  0.0000  ?       ?       0.3086  0.2695  ?       ?      5.5127  1.9503 ?              ?         
1 1 1 23  13 3  o 6.5186  2.4700 0.0000  0.0000  ?       ?       0.4438  0.4428  ?       ?      6.5186  2.4700 ?              ?         
1 1 1 23  13 4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 23  13 5  o 4.2673  1.7446 0.0000  0.0000  ?       ?       0.1120  0.2366  ?       ?      4.2673  1.7446 ?              ?         
1 1 1 23  14 0  o 6.7043  2.1850 0.0000  0.0000  ?       ?       0.5029  0.3359  ?       ?      6.7043  2.1850 ?              ?         
1 1 1 23  14 1  o 7.6034  2.0048 0.0000  0.0000  ?       ?       0.6627  0.3092  ?       ?      7.6034  2.0048 ?              ?         
1 1 1 23  14 2  o 13.309  3.8254 0.0000  0.0000  ?       ?       2.6702  1.0726  ?       ?      13.309  3.8254 ?              ?         
1 1 1 23  14 3  o 14.118  3.3520 0.0000  0.0000  ?       ?       2.7805  0.9336  ?       ?      14.118  3.3520 ?              ?         
1 1 1 23  14 4  o 6.0069  2.3048 0.0000  0.0000  ?       ?       0.3695  0.3896  ?       ?      6.0069  2.3048 ?              ?         
1 1 1 23  15 0  o 10.649  2.4945 0.0000  0.0000  ?       ?       1.3772  0.5225  ?       ?      10.649  2.4945 ?              ?         
1 1 1 23  15 1  o 13.249  3.2865 0.0000  0.0000  ?       ?       2.4116  0.8678  ?       ?      13.249  3.2865 ?              ?         
1 1 1 23  15 2  o 6.5189  2.0705 0.0000  0.0000  ?       ?       0.4913  0.3028  ?       ?      6.5189  2.0705 ?              ?         
1 1 1 23  15 3  o 4.5664  1.8810 0.0000  0.0000  ?       ?       0.1246  0.2771  ?       ?      4.5664  1.8810 ?              ?         
1 1 1 23  15 4  o 12.334  4.6011 0.0000  0.0000  ?       ?       3.4801  1.5221  ?       ?      12.334  4.6011 ?              ?         
1 1 1 23  16 0  o 7.2650  1.8306 0.0000  0.0000  ?       ?       0.6059  0.2661  ?       ?      7.2650  1.8306 ?              ?         
1 1 1 23  16 1  o 6.4867  2.3415 0.0000  0.0000  ?       ?       0.4718  0.3901  ?       ?      6.4867  2.3415 ?              ?         
1 1 1 23  16 2  o 11.514  3.6487 0.0000  0.0000  ?       ?       2.0785  0.9409  ?       ?      11.514  3.6487 ?              ?         
1 1 1 23  16 3  o 6.2285  2.2905 0.0000  0.0000  ?       ?       0.4454  0.3748  ?       ?      6.2285  2.2905 ?              ?         
1 1 1 23  17 0  o 12.844  2.8354 0.0000  0.0000  ?       ?       2.1529  0.7088  ?       ?      12.844  2.8354 ?              ?         
1 1 1 23  17 1  o 9.6104  2.9746 0.0000  0.0000  ?       ?       1.2886  0.6298  ?       ?      9.6104  2.9746 ?              ?         
1 1 1 23  17 2  o 7.7501  2.4906 0.0000  0.0000  ?       ?       0.7832  0.4373  ?       ?      7.7501  2.4906 ?              ?         
1 1 1 23  18 0  o 6.0651  2.3356 0.0000  0.0000  ?       ?       0.4047  0.4010  ?       ?      6.0651  2.3356 ?              ?         
1 1 1 24  0  0  o 3.5431  2.3082 0.0297  0.3835  0.0297  0.3835  0.0297  0.3835  3.5431  2.3082 3.5431  2.3082 0.000000       0.000000  
1 1 1 24  0  1  o 6.5887  3.0206 0.6891  0.4318  0.6891  0.4318  0.6891  0.4318  6.5887  3.0206 6.5887  3.0206 0.000000       0.000000  
1 1 1 24  0  2  o 3.9124  2.1282 0.2346  0.2319  0.2346  0.2319  0.2346  0.2319  3.9124  2.1282 3.9124  2.1282 0.000000       0.000000  
1 1 1 24  0  3  o 24.075  2.7310 6.6093  1.2859  6.6093  1.2859  6.6093  1.2859  24.075  2.7310 24.075  2.7310 0.000000       0.000000  
1 1 1 24  0  4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 24  0  5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 24  1  0  o 6.1286  1.4106 0.3186  0.1696  -0.1105 0.3530  0.7153  0.3263  4.3212  1.9447 7.9361  2.0438 -3.614855      2.821177  
1 1 1 24  1  1  o 11.895  1.4178 1.5814  0.2287  1.7508  0.4352  1.3939  0.4820  12.795  1.7008 10.996  2.2690 1.798934       2.835675  
1 1 1 24  1  2  o 6.4247  1.6051 0.3492  0.1657  0.0894  0.2458  0.8864  0.5082  4.2982  1.7714 8.5512  2.6772 -4.252955      3.210145  
1 1 1 24  1  3  o 5.4052  1.1912 0.3169  0.0997  0.2910  0.1805  0.3489  0.2227  5.1758  1.5905 5.6346  1.7737 -0.4587698     2.382320  
1 1 1 24  1  4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 24  1  5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 24  2  0  o 10.870  1.9915 1.4520  0.2977  1.5132  0.4762  1.3499  0.7942  11.566  2.1392 10.173  3.3598 1.393044       3.982982  
1 1 1 24  2  1  o 8.4624  1.7105 0.8362  0.2113  0.9228  0.4873  0.7699  0.3732  8.7731  2.5970 8.1518  2.2267 0.6213350      3.420928  
1 1 1 24  2  2  o 5.3812  1.2788 0.3010  0.1163  0.2407  0.2470  0.3547  0.2198  5.0635  1.8597 5.6988  1.7558 -0.6352801     2.557604  
1 1 1 24  2  3  o 7.2642  2.3848 0.0000  0.0000  ?       ?       0.6213  0.4001  ?       ?      7.2642  2.3848 ?              ?         
1 1 1 24  2  4  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 24  2  5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 24  3  0  o 9.7438  1.7233 1.1411  0.2478  1.5142  0.4700  0.7251  0.5241  11.581  2.1071 7.9069  2.7274 3.673875       3.446536  
1 1 1 24  3  1  o 5.2688  1.4232 0.2379  0.1404  0.2062  0.2297  0.2877  0.3611  4.8045  1.7883 5.7332  2.2144 -0.9287362     2.846367  
1 1 1 24  3  2  o 6.1767  1.4829 0.4123  0.1538  0.4130  0.3397  0.4117  0.2810  6.2280  2.1912 6.1254  1.9986 0.1026502      2.965808  
1 1 1 24  3  3  o 7.7099  2.4897 0.0000  0.0000  ?       ?       0.7194  0.4366  ?       ?      7.7099  2.4897 ?              ?         
1 1 1 24  3  4  o 5.6319  1.4861 0.0000  0.0000  ?       ?       0.3523  0.1698  ?       ?      5.6319  1.4861 ?              ?         
1 1 1 24  3  5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 24  4  0  o 6.3020  1.5454 0.3970  0.1481  0.5529  0.4576  0.3224  0.2190  7.1121  2.5390 5.4919  1.7625 1.620187       3.090753  
1 1 1 24  4  1  o 10.737  1.9068 1.3977  0.2870  1.2763  0.5253  1.5439  0.6328  10.308  2.5572 11.165  2.8292 -0.8572044     3.813610  
1 1 1 24  4  2  o 7.8639  2.3302 0.0000  0.0000  ?       ?       0.7295  0.3922  ?       ?      7.8639  2.3302 ?              ?         
1 1 1 24  4  3  o 5.8581  2.1800 0.0000  0.0000  ?       ?       0.3494  0.3413  ?       ?      5.8581  2.1800 ?              ?         
1 1 1 24  4  4  o 6.2178  2.3933 0.0000  0.0000  ?       ?       0.3963  0.4210  ?       ?      6.2178  2.3933 ?              ?         
1 1 1 24  4  5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 24  5  0  o 5.2228  1.4473 0.1853  0.1625  0.3548  0.3224  0.0132  0.3275  5.9213  2.1293 4.5244  1.9607 1.396917       2.894501  
1 1 1 24  5  1  o 13.134  3.2116 0.0000  0.0000  ?       ?       2.2422  0.8378  ?       ?      13.134  3.2116 ?              ?         
1 1 1 24  5  2  o 8.2947  2.4396 0.0000  0.0000  ?       ?       0.8300  0.4314  ?       ?      8.2947  2.4396 ?              ?         
1 1 1 24  5  3  o 4.8580  1.9053 0.0000  0.0000  ?       ?       0.1937  0.2694  ?       ?      4.8580  1.9053 ?              ?         
1 1 1 24  5  4  o 7.4980  2.2876 0.0000  0.0000  ?       ?       0.6818  0.3743  ?       ?      7.4980  2.2876 ?              ?         
1 1 1 24  5  5  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 24  6  0  o 6.5805  2.1956 0.0000  0.0000  ?       ?       0.4793  0.3392  ?       ?      6.5805  2.1956 ?              ?         
1 1 1 24  6  1  o 6.0600  2.0675 0.0000  0.0000  ?       ?       0.3965  0.3007  ?       ?      6.0600  2.0675 ?              ?         
1 1 1 24  6  2  o 6.0378  2.0323 0.0000  0.0000  ?       ?       0.4028  0.2906  ?       ?      6.0378  2.0323 ?              ?         
1 1 1 24  6  3  o 8.3665  2.4235 0.0000  0.0000  ?       ?       0.8632  0.4288  ?       ?      8.3665  2.4235 ?              ?         
1 1 1 24  6  4  o 7.7713  2.8136 0.0000  0.0000  ?       ?       0.7736  0.5637  ?       ?      7.7713  2.8136 ?              ?         
1 1 1 24  7  0  o 4.8843  1.6083 0.0000  0.0000  ?       ?       0.2491  0.1820  ?       ?      4.8843  1.6083 ?              ?         
1 1 1 24  7  1  o 8.4704  2.2652 0.0000  0.0000  ?       ?       0.8529  0.3913  ?       ?      8.4704  2.2652 ?              ?         
1 1 1 24  7  2  o 7.8552  2.2717 0.0000  0.0000  ?       ?       0.7423  0.3771  ?       ?      7.8552  2.2717 ?              ?         
1 1 1 24  7  3  o 9.9213  2.3736 0.0000  0.0000  ?       ?       1.2035  0.4654  ?       ?      9.9213  2.3736 ?              ?         
1 1 1 24  7  4  o 4.8119  1.7527 0.0000  0.0000  ?       ?       0.2314  0.2190  ?       ?      4.8119  1.7527 ?              ?         
1 1 1 24  8  0  o 8.0188  2.0630 0.0000  0.0000  ?       ?       0.7475  0.3327  ?       ?      8.0188  2.0630 ?              ?         
1 1 1 24  8  1  o 5.0408  2.0596 0.0000  0.0000  ?       ?       0.1701  0.3295  ?       ?      5.0408  2.0596 ?              ?         
1 1 1 24  8  2  o 5.2672  1.8664 0.0000  0.0000  ?       ?       0.2878  0.2469  ?       ?      5.2672  1.8664 ?              ?         
1 1 1 24  8  3  o 3.7397  1.6195 0.0000  0.0000  ?       ?       0.0085  0.2232  ?       ?      3.7397  1.6195 ?              ?         
1 1 1 24  8  4  o 7.9196  2.6795 0.0000  0.0000  ?       ?       0.8402  0.5052  ?       ?      7.9196  2.6795 ?              ?         
1 1 1 24  9  0  o 9.9244  2.0409 0.0000  0.0000  ?       ?       1.1417  0.3912  ?       ?      9.9244  2.0409 ?              ?         
1 1 1 24  9  1  o 5.5206  1.5231 0.0000  0.0000  ?       ?       0.3385  0.1736  ?       ?      5.5206  1.5231 ?              ?         
1 1 1 24  9  2  o 5.2329  1.8568 0.0000  0.0000  ?       ?       0.2844  0.2444  ?       ?      5.2329  1.8568 ?              ?         
1 1 1 24  9  3  o 7.5246  1.7786 0.0000  0.0000  ?       ?       0.6543  0.2638  ?       ?      7.5246  1.7786 ?              ?         
1 1 1 24  10 0  o 4.1615  1.4486 0.0000  0.0000  ?       ?       0.1716  0.1481  ?       ?      4.1615  1.4486 ?              ?         
1 1 1 24  10 1  o 5.7339  1.8985 0.0000  0.0000  ?       ?       0.3650  0.2536  ?       ?      5.7339  1.8985 ?              ?         
1 1 1 24  10 2  o 7.4853  2.4217 0.0000  0.0000  ?       ?       0.6954  0.4129  ?       ?      7.4853  2.4217 ?              ?         
1 1 1 24  10 3  o 6.3100  2.2007 0.0000  0.0000  ?       ?       0.4738  0.3420  ?       ?      6.3100  2.2007 ?              ?         
1 1 1 24  11 0  o 6.0666  2.2048 0.0000  0.0000  ?       ?       0.3995  0.3464  ?       ?      6.0666  2.2048 ?              ?         
1 1 1 24  11 1  o 11.658  2.2864 0.0000  0.0000  ?       ?       1.6441  0.5141  ?       ?      11.658  2.2864 ?              ?         
1 1 1 24  11 2  o 9.0824  2.5258 0.0000  0.0000  ?       ?       1.0762  0.4752  ?       ?      9.0824  2.5258 ?              ?         
1 1 1 24  12 0  o 3.2942  1.4502 0.0000  0.0000  ?       ?       -0.0223 0.1849  ?       ?      3.2942  1.4502 ?              ?         
1 1 1 24  12 1  o 7.7042  2.2256 0.0000  0.0000  ?       ?       0.7393  0.3622  ?       ?      7.7042  2.2256 ?              ?         
# 
#END OF REFLECTIONS
